Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-4287.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 4288. 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 3-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------- ATP_3304 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.9925 -6.4606 -0.4302 C -2.7217 -2.0922 -0.7757 C 1.2349 0.8963 -0.2843 C -3.4205 -4.108 -0.61 C -4.0944 -5.3396 -0.5125 C -2.0261 -4.1153 -0.5952 C 1.2081 -0.6414 -0.3703 C 1.5137 -1.1792 -1.7916 C 0.3839 -2.1948 -2.0544 C -0.2363 -2.4079 -0.6598 N -5.4015 -5.4268 -0.4909 N -3.3525 -6.477 -0.4325 N -1.3301 -5.2782 -0.5066 N -3.8395 -2.8408 -0.7266 N -1.6018 -2.8435 -0.6787 O 2.8293 -1.7281 -1.8504 O 0.8355 -3.4074 -2.6521 O 1.8287 6.8777 3.8689 O 1.0377 7.4418 1.7448 O 0.6584 2.8084 2.787 O 3.7684 4.9008 0.3574 O 3.3583 7.5134 2.2192 O -0.3233 3.2832 0.7263 O 1.5752 5.3505 -0.2404 O -0.0932 -1.1304 -0.0333 O 0.9557 1.3378 0.9506 O 2.2321 5.4128 2.1045 O 2.0898 3.3794 0.9507 P 2.1225 6.8124 2.4598 P 0.8492 2.7295 1.3594 P 2.3998 4.7873 0.8019 H -1.4664 -7.3334 -0.3689 H -2.7391 -1.0742 -0.87 H 2.2348 1.2214 -0.5917 H 0.5087 1.2868 -1.0059 H 1.9173 -1.0474 0.3615 H 1.4736 -0.3986 -2.5581 H -0.3582 -1.7471 -2.7236 H 0.3671 -3.1281 -0.0914 H -5.811 -6.2671 -0.5073 H -5.9263 -4.6549 -0.4531 H 3.4221 -0.9768 -1.6331 H 0.0343 -3.9633 -2.746 H 1.0885 6.519 4.1825 H 0.965 8.3162 1.7208 H -0.1289 2.6276 3.1373 H 3.9708 4.7599 -0.4877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3601 estimate D2E/DX2 ! ! R2 R(1,13) 1.3575 estimate D2E/DX2 ! ! R3 R(1,32) 1.0209 estimate D2E/DX2 ! ! R4 R(2,14) 1.3462 estimate D2E/DX2 ! ! R5 R(2,15) 1.352 estimate D2E/DX2 ! ! R6 R(2,33) 1.0225 estimate D2E/DX2 ! ! R7 R(3,7) 1.5403 estimate D2E/DX2 ! ! R8 R(3,26) 1.3408 estimate D2E/DX2 ! ! R9 R(3,34) 1.0954 estimate D2E/DX2 ! ! R10 R(3,35) 1.0957 estimate D2E/DX2 ! ! R11 R(4,5) 1.4073 estimate D2E/DX2 ! ! R12 R(4,6) 1.3945 estimate D2E/DX2 ! ! R13 R(4,14) 1.3398 estimate D2E/DX2 ! ! R14 R(5,11) 1.3102 estimate D2E/DX2 ! ! R15 R(5,12) 1.3603 estimate D2E/DX2 ! ! R16 R(6,13) 1.3582 estimate D2E/DX2 ! ! R17 R(6,15) 1.3433 estimate D2E/DX2 ! ! R18 R(7,8) 1.5501 estimate D2E/DX2 ! ! R19 R(7,25) 1.4304 estimate D2E/DX2 ! ! R20 R(7,36) 1.097 estimate D2E/DX2 ! ! R21 R(8,9) 1.5417 estimate D2E/DX2 ! ! R22 R(8,16) 1.4267 estimate D2E/DX2 ! ! R23 R(8,37) 1.0947 estimate D2E/DX2 ! ! R24 R(9,10) 1.5411 estimate D2E/DX2 ! ! R25 R(9,17) 1.4253 estimate D2E/DX2 ! ! R26 R(9,38) 1.095 estimate D2E/DX2 ! ! R27 R(10,15) 1.4334 estimate D2E/DX2 ! ! R28 R(10,25) 1.43 estimate D2E/DX2 ! ! R29 R(10,39) 1.0981 estimate D2E/DX2 ! ! R30 R(11,40) 0.9349 estimate D2E/DX2 ! ! R31 R(11,41) 0.9342 estimate D2E/DX2 ! ! R32 R(16,42) 0.9814 estimate D2E/DX2 ! ! R33 R(17,43) 0.9797 estimate D2E/DX2 ! ! R34 R(18,29) 1.4409 estimate D2E/DX2 ! ! R35 R(18,44) 0.8803 estimate D2E/DX2 ! ! R36 R(19,29) 1.4437 estimate D2E/DX2 ! ! R37 R(19,45) 0.8777 estimate D2E/DX2 ! ! R38 R(20,30) 1.4425 estimate D2E/DX2 ! ! R39 R(20,46) 0.8805 estimate D2E/DX2 ! ! R40 R(21,31) 1.4434 estimate D2E/DX2 ! ! R41 R(21,47) 0.8803 estimate D2E/DX2 ! ! R42 R(22,29) 1.441 estimate D2E/DX2 ! ! R43 R(23,30) 1.443 estimate D2E/DX2 ! ! R44 R(24,31) 1.4435 estimate D2E/DX2 ! ! R45 R(26,30) 1.4544 estimate D2E/DX2 ! ! R46 R(27,29) 1.4481 estimate D2E/DX2 ! ! R47 R(27,31) 1.4547 estimate D2E/DX2 ! ! R48 R(28,30) 1.4589 estimate D2E/DX2 ! ! R49 R(28,31) 1.4493 estimate D2E/DX2 ! ! A1 A(12,1,13) 119.8905 estimate D2E/DX2 ! ! A2 A(12,1,32) 120.3356 estimate D2E/DX2 ! ! A3 A(13,1,32) 119.7737 estimate D2E/DX2 ! ! A4 A(14,2,15) 112.0951 estimate D2E/DX2 ! ! A5 A(14,2,33) 122.8787 estimate D2E/DX2 ! ! A6 A(15,2,33) 125.0253 estimate D2E/DX2 ! ! A7 A(7,3,26) 112.1174 estimate D2E/DX2 ! ! A8 A(7,3,34) 107.2464 estimate D2E/DX2 ! ! A9 A(7,3,35) 107.9075 estimate D2E/DX2 ! ! A10 A(26,3,34) 110.5359 estimate D2E/DX2 ! ! A11 A(26,3,35) 110.5596 estimate D2E/DX2 ! ! A12 A(34,3,35) 108.3241 estimate D2E/DX2 ! ! A13 A(5,4,6) 118.2624 estimate D2E/DX2 ! ! A14 A(5,4,14) 133.159 estimate D2E/DX2 ! ! A15 A(6,4,14) 108.578 estimate D2E/DX2 ! ! A16 A(4,5,11) 122.488 estimate D2E/DX2 ! ! A17 A(4,5,12) 118.3363 estimate D2E/DX2 ! ! A18 A(11,5,12) 119.1752 estimate D2E/DX2 ! ! A19 A(4,6,13) 121.1711 estimate D2E/DX2 ! ! A20 A(4,6,15) 108.0727 estimate D2E/DX2 ! ! A21 A(13,6,15) 130.7561 estimate D2E/DX2 ! ! A22 A(3,7,8) 113.2112 estimate D2E/DX2 ! ! A23 A(3,7,25) 110.1177 estimate D2E/DX2 ! ! A24 A(3,7,36) 108.7224 estimate D2E/DX2 ! ! A25 A(8,7,25) 106.0677 estimate D2E/DX2 ! ! A26 A(8,7,36) 110.8438 estimate D2E/DX2 ! ! A27 A(25,7,36) 107.7257 estimate D2E/DX2 ! ! A28 A(7,8,9) 103.9085 estimate D2E/DX2 ! ! A29 A(7,8,16) 110.6751 estimate D2E/DX2 ! ! A30 A(7,8,37) 112.7919 estimate D2E/DX2 ! ! A31 A(9,8,16) 114.5365 estimate D2E/DX2 ! ! A32 A(9,8,37) 108.8758 estimate D2E/DX2 ! ! A33 A(16,8,37) 106.2153 estimate D2E/DX2 ! ! A34 A(8,9,10) 103.4 estimate D2E/DX2 ! ! A35 A(8,9,17) 113.5604 estimate D2E/DX2 ! ! A36 A(8,9,38) 109.3591 estimate D2E/DX2 ! ! A37 A(10,9,17) 112.9138 estimate D2E/DX2 ! ! A38 A(10,9,38) 109.685 estimate D2E/DX2 ! ! A39 A(17,9,38) 107.8359 estimate D2E/DX2 ! ! A40 A(9,10,15) 114.4225 estimate D2E/DX2 ! ! A41 A(9,10,25) 103.4535 estimate D2E/DX2 ! ! A42 A(9,10,39) 109.7529 estimate D2E/DX2 ! ! A43 A(15,10,25) 111.8747 estimate D2E/DX2 ! ! A44 A(15,10,39) 109.3276 estimate D2E/DX2 ! ! A45 A(25,10,39) 107.7066 estimate D2E/DX2 ! ! A46 A(5,11,40) 119.7693 estimate D2E/DX2 ! ! A47 A(5,11,41) 120.4066 estimate D2E/DX2 ! ! A48 A(40,11,41) 119.8227 estimate D2E/DX2 ! ! A49 A(1,12,5) 122.3683 estimate D2E/DX2 ! ! A50 A(1,13,6) 119.9616 estimate D2E/DX2 ! ! A51 A(2,14,4) 105.632 estimate D2E/DX2 ! ! A52 A(2,15,6) 105.6004 estimate D2E/DX2 ! ! A53 A(2,15,10) 128.3989 estimate D2E/DX2 ! ! A54 A(6,15,10) 126.0001 estimate D2E/DX2 ! ! A55 A(8,16,42) 104.6756 estimate D2E/DX2 ! ! A56 A(9,17,43) 105.2967 estimate D2E/DX2 ! ! A57 A(29,18,44) 120.0911 estimate D2E/DX2 ! ! A58 A(29,19,45) 120.67 estimate D2E/DX2 ! ! A59 A(30,20,46) 120.053 estimate D2E/DX2 ! ! A60 A(31,21,47) 120.0674 estimate D2E/DX2 ! ! A61 A(7,25,10) 107.0506 estimate D2E/DX2 ! ! A62 A(3,26,30) 126.0997 estimate D2E/DX2 ! ! A63 A(29,27,31) 130.0902 estimate D2E/DX2 ! ! A64 A(30,28,31) 130.0452 estimate D2E/DX2 ! ! A65 A(18,29,19) 108.1417 estimate D2E/DX2 ! ! A66 A(18,29,22) 108.4275 estimate D2E/DX2 ! ! A67 A(18,29,27) 107.4076 estimate D2E/DX2 ! ! A68 A(19,29,22) 110.4651 estimate D2E/DX2 ! ! A69 A(19,29,27) 110.8986 estimate D2E/DX2 ! ! A70 A(22,29,27) 111.3638 estimate D2E/DX2 ! ! A71 A(20,30,23) 107.8039 estimate D2E/DX2 ! ! A72 A(20,30,26) 109.8896 estimate D2E/DX2 ! ! A73 A(20,30,28) 111.43 estimate D2E/DX2 ! ! A74 A(23,30,26) 107.6594 estimate D2E/DX2 ! ! A75 A(23,30,28) 113.398 estimate D2E/DX2 ! ! A76 A(26,30,28) 106.5738 estimate D2E/DX2 ! ! A77 A(21,31,24) 106.7745 estimate D2E/DX2 ! ! A78 A(21,31,27) 110.5632 estimate D2E/DX2 ! ! A79 A(21,31,28) 108.1081 estimate D2E/DX2 ! ! A80 A(24,31,27) 114.3911 estimate D2E/DX2 ! ! A81 A(24,31,28) 109.3282 estimate D2E/DX2 ! ! A82 A(27,31,28) 107.5245 estimate D2E/DX2 ! ! D1 D(13,1,12,5) 0.1531 estimate D2E/DX2 ! ! D2 D(32,1,12,5) 179.9987 estimate D2E/DX2 ! ! D3 D(12,1,13,6) -0.4912 estimate D2E/DX2 ! ! D4 D(32,1,13,6) 179.6624 estimate D2E/DX2 ! ! D5 D(15,2,14,4) -0.6945 estimate D2E/DX2 ! ! D6 D(33,2,14,4) 179.6508 estimate D2E/DX2 ! ! D7 D(14,2,15,6) 1.3799 estimate D2E/DX2 ! ! D8 D(14,2,15,10) -178.3631 estimate D2E/DX2 ! ! D9 D(33,2,15,6) -178.9742 estimate D2E/DX2 ! ! D10 D(33,2,15,10) 1.2828 estimate D2E/DX2 ! ! D11 D(26,3,7,8) 179.4198 estimate D2E/DX2 ! ! D12 D(26,3,7,25) 60.8781 estimate D2E/DX2 ! ! D13 D(26,3,7,36) -56.9295 estimate D2E/DX2 ! ! D14 D(34,3,7,8) -59.07 estimate D2E/DX2 ! ! D15 D(34,3,7,25) -177.6116 estimate D2E/DX2 ! ! D16 D(34,3,7,36) 64.5807 estimate D2E/DX2 ! ! D17 D(35,3,7,8) 57.4344 estimate D2E/DX2 ! ! D18 D(35,3,7,25) -61.1072 estimate D2E/DX2 ! ! D19 D(35,3,7,36) -178.9148 estimate D2E/DX2 ! ! D20 D(7,3,26,30) -177.5193 estimate D2E/DX2 ! ! D21 D(34,3,26,30) 62.8775 estimate D2E/DX2 ! ! D22 D(35,3,26,30) -57.0607 estimate D2E/DX2 ! ! D23 D(6,4,5,11) 178.579 estimate D2E/DX2 ! ! D24 D(6,4,5,12) -1.1405 estimate D2E/DX2 ! ! D25 D(14,4,5,11) -1.7112 estimate D2E/DX2 ! ! D26 D(14,4,5,12) 178.5693 estimate D2E/DX2 ! ! D27 D(5,4,6,13) 0.8357 estimate D2E/DX2 ! ! D28 D(5,4,6,15) -179.1084 estimate D2E/DX2 ! ! D29 D(14,4,6,13) -178.9409 estimate D2E/DX2 ! ! D30 D(14,4,6,15) 1.115 estimate D2E/DX2 ! ! D31 D(5,4,14,2) -179.9911 estimate D2E/DX2 ! ! D32 D(6,4,14,2) -0.2608 estimate D2E/DX2 ! ! D33 D(4,5,11,40) 174.1927 estimate D2E/DX2 ! ! D34 D(4,5,11,41) -6.2432 estimate D2E/DX2 ! ! D35 D(12,5,11,40) -6.09 estimate D2E/DX2 ! ! D36 D(12,5,11,41) 173.474 estimate D2E/DX2 ! ! D37 D(4,5,12,1) 0.6736 estimate D2E/DX2 ! ! D38 D(11,5,12,1) -179.0554 estimate D2E/DX2 ! ! D39 D(4,6,13,1) -0.0172 estimate D2E/DX2 ! ! D40 D(15,6,13,1) 179.9127 estimate D2E/DX2 ! ! D41 D(4,6,15,2) -1.4759 estimate D2E/DX2 ! ! D42 D(4,6,15,10) 178.2752 estimate D2E/DX2 ! ! D43 D(13,6,15,2) 178.5873 estimate D2E/DX2 ! ! D44 D(13,6,15,10) -1.6617 estimate D2E/DX2 ! ! D45 D(3,7,8,9) -130.9883 estimate D2E/DX2 ! ! D46 D(3,7,8,16) 105.5957 estimate D2E/DX2 ! ! D47 D(3,7,8,37) -13.2411 estimate D2E/DX2 ! ! D48 D(25,7,8,9) -10.1265 estimate D2E/DX2 ! ! D49 D(25,7,8,16) -133.5424 estimate D2E/DX2 ! ! D50 D(25,7,8,37) 107.6207 estimate D2E/DX2 ! ! D51 D(36,7,8,9) 106.5331 estimate D2E/DX2 ! ! D52 D(36,7,8,16) -16.8829 estimate D2E/DX2 ! ! D53 D(36,7,8,37) -135.7197 estimate D2E/DX2 ! ! D54 D(3,7,25,10) 155.5419 estimate D2E/DX2 ! ! D55 D(8,7,25,10) 32.7017 estimate D2E/DX2 ! ! D56 D(36,7,25,10) -86.0363 estimate D2E/DX2 ! ! D57 D(7,8,9,10) -13.8408 estimate D2E/DX2 ! ! D58 D(7,8,9,17) -136.5603 estimate D2E/DX2 ! ! D59 D(7,8,9,38) 102.9499 estimate D2E/DX2 ! ! D60 D(16,8,9,10) 107.0152 estimate D2E/DX2 ! ! D61 D(16,8,9,17) -15.7044 estimate D2E/DX2 ! ! D62 D(16,8,9,38) -136.1941 estimate D2E/DX2 ! ! D63 D(37,8,9,10) -134.2674 estimate D2E/DX2 ! ! D64 D(37,8,9,17) 103.0131 estimate D2E/DX2 ! ! D65 D(37,8,9,38) -17.4767 estimate D2E/DX2 ! ! D66 D(7,8,16,42) -60.9845 estimate D2E/DX2 ! ! D67 D(9,8,16,42) -178.0294 estimate D2E/DX2 ! ! D68 D(37,8,16,42) 61.7638 estimate D2E/DX2 ! ! D69 D(8,9,10,15) 155.3002 estimate D2E/DX2 ! ! D70 D(8,9,10,25) 33.3376 estimate D2E/DX2 ! ! D71 D(8,9,10,39) -81.382 estimate D2E/DX2 ! ! D72 D(17,9,10,15) -81.5516 estimate D2E/DX2 ! ! D73 D(17,9,10,25) 156.4858 estimate D2E/DX2 ! ! D74 D(17,9,10,39) 41.7661 estimate D2E/DX2 ! ! D75 D(38,9,10,15) 38.7396 estimate D2E/DX2 ! ! D76 D(38,9,10,25) -83.2231 estimate D2E/DX2 ! ! D77 D(38,9,10,39) 162.0573 estimate D2E/DX2 ! ! D78 D(8,9,17,43) 178.8372 estimate D2E/DX2 ! ! D79 D(10,9,17,43) 61.527 estimate D2E/DX2 ! ! D80 D(38,9,17,43) -59.8172 estimate D2E/DX2 ! ! D81 D(9,10,15,2) -84.7548 estimate D2E/DX2 ! ! D82 D(9,10,15,6) 95.5512 estimate D2E/DX2 ! ! D83 D(25,10,15,2) 32.4812 estimate D2E/DX2 ! ! D84 D(25,10,15,6) -147.2129 estimate D2E/DX2 ! ! D85 D(39,10,15,2) 151.6988 estimate D2E/DX2 ! ! D86 D(39,10,15,6) -27.9952 estimate D2E/DX2 ! ! D87 D(9,10,25,7) -41.6466 estimate D2E/DX2 ! ! D88 D(15,10,25,7) -165.2991 estimate D2E/DX2 ! ! D89 D(39,10,25,7) 74.5311 estimate D2E/DX2 ! ! D90 D(44,18,29,19) 58.1514 estimate D2E/DX2 ! ! D91 D(44,18,29,22) 177.952 estimate D2E/DX2 ! ! D92 D(44,18,29,27) -61.5924 estimate D2E/DX2 ! ! D93 D(45,19,29,18) 76.2611 estimate D2E/DX2 ! ! D94 D(45,19,29,22) -42.2499 estimate D2E/DX2 ! ! D95 D(45,19,29,27) -166.2163 estimate D2E/DX2 ! ! D96 D(46,20,30,23) 40.5336 estimate D2E/DX2 ! ! D97 D(46,20,30,26) -76.5322 estimate D2E/DX2 ! ! D98 D(46,20,30,28) 165.5712 estimate D2E/DX2 ! ! D99 D(47,21,31,24) -38.9962 estimate D2E/DX2 ! ! D100 D(47,21,31,27) -164.0082 estimate D2E/DX2 ! ! D101 D(47,21,31,28) 78.5377 estimate D2E/DX2 ! ! D102 D(3,26,30,20) -174.7522 estimate D2E/DX2 ! ! D103 D(3,26,30,23) 68.0918 estimate D2E/DX2 ! ! D104 D(3,26,30,28) -53.8845 estimate D2E/DX2 ! ! D105 D(31,27,29,18) 174.0219 estimate D2E/DX2 ! ! D106 D(31,27,29,19) 56.052 estimate D2E/DX2 ! ! D107 D(31,27,29,22) -67.3997 estimate D2E/DX2 ! ! D108 D(29,27,31,21) 77.5126 estimate D2E/DX2 ! ! D109 D(29,27,31,24) -43.0552 estimate D2E/DX2 ! ! D110 D(29,27,31,28) -164.6751 estimate D2E/DX2 ! ! D111 D(31,28,30,20) -77.1651 estimate D2E/DX2 ! ! D112 D(31,28,30,23) 44.6873 estimate D2E/DX2 ! ! D113 D(31,28,30,26) 162.9583 estimate D2E/DX2 ! ! D114 D(30,28,31,21) -179.3523 estimate D2E/DX2 ! ! D115 D(30,28,31,24) -63.4729 estimate D2E/DX2 ! ! D116 D(30,28,31,27) 61.2553 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 257 maximum allowed number of steps= 282. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.442299 0.000000 3 C 8.035009 4.982699 0.000000 4 C 2.757941 2.139913 6.842649 0.000000 5 C 2.383568 3.535419 8.206093 1.407297 0.000000 6 C 2.351337 2.146945 5.987229 1.394498 2.404915 7 C 6.641575 4.208622 1.540336 5.787807 7.085888 8 C 6.483829 4.450195 2.580190 5.858360 7.099001 9 C 5.146101 3.360112 3.662288 4.496675 5.685279 10 C 4.422819 2.508050 3.636367 3.609979 4.847834 11 N 3.562823 4.287423 9.168756 2.382809 1.310184 12 N 1.360101 4.443216 8.685146 2.376613 1.360329 13 N 1.357454 3.487056 6.689775 2.397881 2.764988 14 N 4.074581 1.346213 6.317522 1.339758 2.520876 15 N 3.646616 1.352049 4.710469 2.216156 3.531458 16 O 6.903860 5.665788 3.447065 6.801655 7.922786 17 O 4.717675 4.231347 4.928269 4.772269 5.710972 18 O 14.525635 11.078698 7.306081 12.973059 14.266822 19 O 14.394077 10.553822 6.855633 12.602322 13.957007 20 O 10.163268 6.937852 3.663518 8.718579 9.993283 21 O 12.762825 9.607672 4.781885 11.566098 12.940098 22 O 15.196153 11.755993 7.386633 13.748216 15.106440 23 O 9.953158 6.074805 3.024333 8.124542 9.492550 24 O 12.339635 8.610672 4.467396 10.703123 12.103580 25 O 5.672381 2.895726 2.436055 4.502178 5.827229 26 O 8.450653 5.316792 1.340840 7.158445 8.498932 27 O 12.854944 9.442495 5.205722 11.400264 12.747054 28 O 10.742330 7.487950 2.902045 9.426577 10.789173 29 P 14.193585 10.640800 6.581653 12.625516 13.969807 30 P 9.784471 6.368577 2.492215 8.298209 9.646428 31 P 12.137777 8.720442 4.204367 10.723606 12.101917 32 H 1.020940 5.404761 8.662109 3.778868 3.301855 33 H 5.455652 1.022506 4.474214 3.120232 4.489797 34 H 8.769793 5.964955 1.095438 7.770795 9.116565 35 H 8.161473 4.680397 1.095702 6.685747 8.083387 36 H 6.724289 4.889290 2.158865 6.229221 7.438239 37 H 7.299976 4.862692 2.627529 6.442589 7.720141 38 H 5.490692 3.082132 3.933919 4.406681 5.635087 39 H 4.097323 3.328970 4.121418 3.946526 4.997303 40 H 3.824177 5.200539 10.050310 3.222848 1.951153 41 H 4.328494 4.115940 9.062400 2.569582 1.956579 42 H 7.799803 6.302819 3.179876 7.594230 8.762850 43 H 3.963251 3.870224 5.578272 4.064367 4.891716 44 H 14.115225 10.642093 7.182513 12.499291 13.767057 45 H 15.222596 11.320736 7.690786 13.380059 14.733161 46 H 9.939590 6.656628 4.069975 8.381241 9.618862 47 H 12.706844 9.582472 4.738557 11.544952 12.924704 6 7 8 9 10 6 C 0.000000 7 C 4.751696 0.000000 8 C 4.752077 1.550069 0.000000 9 C 3.409646 2.434861 1.541738 0.000000 10 C 2.474424 2.300136 2.419334 1.541093 0.000000 11 N 3.622739 8.160969 8.219119 6.808907 5.985113 12 N 2.713565 7.406563 7.320775 5.910032 5.130297 13 N 1.358161 5.287812 5.151721 3.852381 3.075466 14 N 2.220368 5.517479 5.705426 4.474089 3.629727 15 N 1.343309 3.583280 3.703347 2.501273 1.433421 16 O 5.554202 2.449470 1.426728 2.497880 3.358208 17 O 3.594540 3.605024 2.483000 1.425337 2.473260 18 O 12.475324 8.654064 9.851605 10.930836 10.535450 19 O 12.183145 8.357081 9.330292 10.379086 10.218697 20 O 8.159868 4.708698 6.131563 6.967533 6.315909 21 O 10.759820 6.148224 6.831418 8.223087 8.395797 22 O 13.120186 8.822110 9.749377 11.016345 10.938098 23 O 7.706082 4.353183 5.443106 6.183923 5.858111 24 O 10.133934 6.004540 6.711705 7.851200 7.978107 25 O 3.600203 1.430410 2.382463 2.333542 1.430030 26 O 6.404446 2.392847 3.763816 4.672927 4.247884 27 O 10.779858 6.620162 7.690914 8.864980 8.654346 28 O 8.689129 4.323109 5.350975 6.558386 6.441839 29 P 12.081330 8.025256 9.072525 10.224010 10.015477 30 P 7.677180 3.805738 5.064415 6.009931 5.625687 31 P 10.039759 5.680228 6.565862 7.808458 7.801057 32 H 3.274239 7.206651 6.984214 5.715744 5.085108 33 H 3.135630 4.002175 4.352778 3.523021 2.843756 34 H 6.829030 2.138494 2.778961 4.151595 4.391218 35 H 5.981352 2.147348 2.776420 3.638195 3.784920 36 H 5.087012 1.096965 2.194562 3.082923 2.744450 37 H 5.469436 2.217185 1.094745 2.160438 3.250321 38 H 3.594489 3.035439 2.166828 1.094978 2.170435 39 H 2.637382 2.639838 2.829060 2.173638 1.098116 40 H 4.354703 8.996390 9.010404 7.573238 6.781885 41 H 3.939914 8.186251 8.320197 6.959517 6.121097 42 H 6.372621 2.570788 1.925637 3.300254 4.047129 43 H 2.982330 4.249327 3.294043 1.930835 2.616242 44 H 12.067124 8.486084 9.753612 10.738980 10.241704 45 H 12.994334 9.201652 10.139065 11.183512 11.050642 46 H 7.937104 4.977669 6.440801 7.104383 6.307596 47 H 10.711841 6.067976 6.558232 7.980492 8.313042 11 12 13 14 15 11 N 0.000000 12 N 2.303200 0.000000 13 N 4.074141 2.352172 0.000000 14 N 3.030313 3.680437 3.505197 0.000000 15 N 4.598525 4.040778 2.455851 2.238214 0.000000 16 O 9.125497 7.923203 5.631129 6.853752 4.717165 17 O 6.902820 5.646983 3.576714 5.087653 3.186334 18 O 14.922613 14.956433 13.299959 12.153039 11.267241 19 O 14.562366 14.756269 13.132923 11.645890 10.891635 20 O 10.737110 10.614667 8.955168 8.030563 7.004538 21 O 13.837124 13.445650 11.417234 10.908142 9.480861 22 O 15.859619 15.741590 13.893744 12.949731 11.843386 23 O 10.155481 10.284959 8.708115 7.209574 6.414440 24 O 12.840845 12.814402 11.021837 9.831214 8.799265 25 O 6.844450 6.274435 4.354099 4.176230 2.372157 26 O 9.394239 9.030208 7.149809 6.577814 5.165142 27 O 13.509437 13.378769 11.567394 10.630210 9.519006 28 O 11.651049 11.343742 9.421968 8.755617 7.416693 29 P 14.666807 14.661145 12.919078 11.784857 10.814666 30 P 10.441269 10.277394 8.506149 7.573873 6.420248 31 P 12.917409 12.708153 10.813816 9.972617 8.742659 32 H 4.374359 2.072399 2.064312 5.093428 4.502612 33 H 5.116368 5.455081 4.448703 2.086221 2.111982 34 H 10.125305 9.513602 7.413539 7.308679 5.590213 35 H 8.959247 8.689893 6.835913 6.001828 4.649801 36 H 8.571497 7.608008 5.403598 6.127070 4.085591 37 H 8.764879 8.047134 5.989982 6.127623 4.355200 38 H 6.630235 6.048713 4.281162 4.159764 2.632537 39 H 6.222569 5.016663 2.770525 4.263977 2.074243 40 H 0.934914 2.468578 4.588724 3.959095 5.428423 41 H 0.934170 3.153557 4.638579 2.778578 4.693971 42 H 9.948017 8.808453 6.508030 7.551627 5.443806 43 H 6.064258 4.810549 2.933507 4.510467 2.864351 44 H 14.375775 14.488503 12.923282 11.661488 10.886936 45 H 15.306665 15.560086 13.965547 12.391595 11.699785 46 H 10.287736 10.297029 8.787637 7.655173 6.831122 47 H 13.842286 13.412744 11.351799 10.900849 9.428788 16 17 18 19 20 16 O 0.000000 17 O 2.727271 0.000000 18 O 10.381300 12.218558 0.000000 19 O 10.011112 11.708064 2.335742 0.000000 20 O 6.840915 8.261437 4.370276 4.764288 0.000000 21 O 7.049724 9.310488 4.472270 3.979734 4.466900 22 O 10.111716 12.221209 2.337798 2.369676 5.454254 23 O 6.456888 7.584229 5.237124 4.492618 2.331449 24 O 7.366916 9.113960 4.391235 2.933166 4.058072 25 O 3.492865 3.592398 9.113206 8.827411 4.902361 26 O 4.555845 5.959095 6.322112 6.155997 2.371374 27 O 8.184762 10.117888 2.328470 2.381768 3.118531 28 O 5.871931 7.785505 4.563131 4.270902 2.397279 29 P 9.592577 11.499226 1.440884 1.443662 4.275823 30 P 5.838990 7.331703 4.946168 4.731790 1.442453 31 P 7.047666 9.029411 3.755318 3.129017 3.299870 32 H 7.215765 5.091682 15.191182 15.134225 10.831924 33 H 5.691735 4.625740 10.322533 9.675932 6.323863 34 H 3.261488 5.256337 7.214957 6.751715 4.052064 35 H 3.897177 4.985207 7.534205 6.762412 4.089470 36 H 2.487488 3.977647 8.667001 8.646024 4.726000 37 H 2.026409 3.077155 9.714781 8.954152 6.286453 38 H 3.304996 2.046125 11.073878 10.312663 7.221687 39 H 3.334143 2.618127 10.859847 10.749145 6.603944 40 H 9.851965 7.546788 15.820933 15.489047 11.621973 41 H 9.336977 7.218989 14.554057 14.130046 10.466966 42 H 0.981368 3.692787 9.721322 9.379147 6.442287 43 H 3.689206 0.979675 12.825913 12.298390 8.766956 44 H 10.365371 12.054426 0.880288 2.607014 3.987601 45 H 10.822063 12.513266 2.725728 0.877745 5.618420 46 H 7.252601 8.418340 4.736115 5.145535 0.880477 47 H 6.727118 9.012187 5.296568 4.558478 5.050149 21 22 23 24 25 21 O 0.000000 22 O 3.234217 0.000000 23 O 4.415283 5.803234 0.000000 24 O 2.317266 3.729238 2.968592 0.000000 25 O 7.172167 9.576110 4.484396 6.695410 0.000000 26 O 4.578006 6.746841 2.338960 4.231315 2.856617 27 O 2.382167 2.386211 3.600653 2.435971 7.265719 28 O 2.341871 4.506455 2.425420 2.359824 5.106079 29 P 3.283792 1.441003 4.630574 3.118937 8.614694 30 P 3.773629 5.469967 1.442968 3.155325 4.210292 31 P 1.443443 3.218553 3.111801 1.443450 6.475475 32 H 13.326901 15.824142 10.733980 13.044124 6.362037 33 H 8.919344 10.975806 5.231749 7.764429 2.775610 34 H 4.097646 6.982312 3.540059 4.196183 3.355944 35 H 5.054229 7.569150 2.770984 4.270488 2.674152 36 H 6.229580 8.877772 4.889526 6.435250 2.050577 37 H 6.469149 9.432626 5.250884 6.199533 3.060230 38 H 8.409278 11.135551 6.099750 7.764035 2.772771 39 H 8.731180 11.292815 6.500004 8.565534 2.050867 40 H 14.738881 16.775340 11.083540 13.769380 7.700883 41 H 13.636551 15.537455 9.787647 12.507029 6.828132 42 H 6.215159 9.323507 6.143484 6.736867 3.865267 43 H 10.106773 12.938966 8.043414 9.767255 3.924324 44 H 4.942856 3.161546 4.940536 4.600469 8.813779 45 H 4.624161 2.573087 5.289597 3.607496 9.666173 46 H 5.299456 6.072439 2.506097 4.661223 4.916965 47 H 0.880348 3.909505 4.700397 2.479691 7.170649 26 27 28 29 30 26 O 0.000000 27 O 4.423382 0.000000 28 O 2.335447 2.342268 0.000000 29 P 5.797444 1.448147 3.750192 0.000000 30 P 1.454403 3.109290 1.458936 4.416135 0.000000 31 P 3.742537 1.454696 1.449284 2.631835 2.636230 32 H 9.099305 13.500453 11.364506 14.865578 10.469526 33 H 4.773246 8.697221 6.816728 9.844856 5.684563 34 H 2.007071 4.983707 2.656499 6.370522 2.828612 35 H 2.007561 5.446886 3.272176 6.719203 2.791410 36 H 2.638350 6.698607 4.469169 8.137655 4.049891 37 H 3.948959 7.489161 5.192751 8.809024 5.051900 38 H 4.974202 9.015785 6.765662 10.309537 6.178078 39 H 4.623470 9.013721 6.811844 10.411705 6.053819 40 H 10.283395 14.419883 12.554018 15.582600 11.348200 41 H 9.232808 13.208308 11.435842 14.309687 10.184396 42 H 4.256290 7.497516 5.237129 8.894517 5.414012 43 H 6.528054 10.782807 8.473837 12.148113 7.893791 44 H 6.107999 2.617171 4.615650 2.030501 4.731540 45 H 7.020781 3.191003 5.121545 2.036502 5.599575 46 H 2.760724 3.794514 3.204536 4.800037 2.031746 47 H 4.782291 3.188865 2.740974 4.039397 4.156764 31 32 33 34 35 31 P 0.000000 32 H 12.776136 0.000000 33 H 7.972498 6.406907 0.000000 34 H 3.832100 9.323793 5.485154 0.000000 35 H 4.370114 8.866490 4.017586 1.776305 0.000000 36 H 5.871157 7.176121 4.816573 2.481300 3.049988 37 H 6.248280 7.843956 4.588350 2.659051 2.486148 38 H 7.920486 6.162748 3.091490 4.481143 3.592570 39 H 8.220913 4.596007 3.804366 4.759911 4.510843 40 H 13.832245 4.475679 6.044364 10.991799 9.861471 41 H 12.651249 5.203091 4.811804 10.057518 8.776025 42 H 6.340282 8.118005 6.209041 2.706710 3.742347 43 H 9.734279 4.388653 4.422445 6.030284 5.551266 44 H 4.018302 14.803099 9.891156 7.222988 7.391318 45 H 3.918694 15.974622 10.421718 7.569428 7.553514 46 H 4.063585 10.644429 6.047720 4.633564 4.401180 47 H 2.032698 13.259908 8.899755 3.942777 4.931236 36 37 38 39 40 36 H 0.000000 37 H 3.023553 0.000000 38 H 3.896835 2.280643 0.000000 39 H 2.633923 3.841760 3.059689 0.000000 40 H 9.366253 9.576558 7.421281 6.942277 0.000000 41 H 8.671776 8.792362 6.679387 6.486049 1.617226 42 H 2.499567 2.233068 4.009142 4.042024 10.700693 43 H 4.658832 3.848893 2.250800 2.802716 6.669843 44 H 8.516887 9.666291 10.868099 10.576066 15.267013 45 H 9.509552 9.721903 11.080323 11.602308 16.234261 46 H 5.039606 6.645560 7.317153 6.618051 11.166246 47 H 6.217937 6.093660 8.128994 8.681259 14.740377 41 42 43 44 45 41 H 0.000000 42 H 10.115009 0.000000 43 H 6.423741 4.651335 0.000000 44 H 13.984000 9.770052 12.609285 0.000000 45 H 14.848074 10.180660 13.099795 3.050434 0.000000 46 H 9.976754 6.953993 8.836278 4.209216 5.963494 47 H 13.659877 5.875605 9.833116 5.763059 5.153598 46 47 46 H 0.000000 47 H 5.873233 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.581153 0.104113 -1.292680 2 6 0 -4.037991 -1.263394 1.011653 3 6 0 0.267788 1.080969 0.121980 4 6 0 -6.069648 -1.486769 0.377855 5 6 0 -7.406766 -1.824298 0.097363 6 6 0 -5.536535 -0.346632 -0.222561 7 6 0 -1.136510 1.438533 -0.400257 8 6 0 -1.828672 2.554572 0.423201 9 6 0 -3.231516 1.984868 0.713753 10 6 0 -3.337513 0.787514 -0.250653 11 7 0 -7.982325 -2.891272 0.594232 12 7 0 -8.119321 -1.009169 -0.726242 13 7 0 -6.287536 0.431782 -1.043946 14 7 0 -5.125410 -2.045406 1.146810 15 7 0 -4.256235 -0.230407 0.167057 16 8 0 -1.826873 3.786417 -0.296596 17 8 0 -4.279825 2.934288 0.537018 18 8 0 6.802750 -1.916773 -1.176722 19 8 0 6.510812 -1.572034 1.114919 20 8 0 2.465902 -1.424802 -1.398141 21 8 0 4.969014 1.955403 0.105799 22 8 0 7.577016 0.070543 -0.219440 23 8 0 2.035514 -1.250782 0.886621 24 8 0 4.389057 0.369147 1.692356 25 8 0 -1.995853 0.297732 -0.321683 26 8 0 0.840887 0.105654 -0.597860 27 8 0 5.240301 -0.338217 -0.477662 28 8 0 3.101383 0.594038 -0.272355 29 15 0 6.531098 -0.919591 -0.172740 30 15 0 2.138205 -0.499605 -0.341119 31 15 0 4.444227 0.621064 0.272129 32 1 0 -8.144577 0.694139 -1.906472 33 1 0 -3.156840 -1.449425 1.495889 34 1 0 0.871622 1.994051 0.081364 35 1 0 0.170392 0.778749 1.170665 36 1 0 -1.057140 1.724781 -1.456238 37 1 0 -1.324038 2.755201 1.373758 38 1 0 -3.271780 1.629566 1.748700 39 1 0 -3.617431 1.141080 -1.251900 40 1 0 -8.894480 -3.036585 0.449593 41 1 0 -7.485617 -3.510436 1.086767 42 1 0 -0.877242 3.996061 -0.428250 43 1 0 -5.106414 2.445900 0.731932 44 1 0 6.270192 -2.612312 -1.263409 45 1 0 7.258656 -1.809295 1.508458 46 1 0 2.082701 -2.217054 -1.425222 47 1 0 4.725254 2.597114 0.656982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3472183 0.0400735 0.0373858 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3997.4861450962 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -2666.27604455 A.U. after 15 cycles Convg = 0.4366D-08 -V/T = 2.0046 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.25263 -77.24080 -77.22888 -19.24972 -19.24962 Alpha occ. eigenvalues -- -19.21940 -19.21073 -19.20522 -19.20367 -19.19106 Alpha occ. eigenvalues -- -19.18583 -19.16896 -19.16139 -19.07052 -19.06713 Alpha occ. eigenvalues -- -19.06267 -14.41776 -14.35274 -14.32917 -14.32119 Alpha occ. eigenvalues -- -14.31678 -10.30116 -10.28346 -10.27478 -10.27138 Alpha occ. eigenvalues -- -10.26888 -10.26462 -10.25727 -10.25673 -10.24834 Alpha occ. eigenvalues -- -10.20948 -6.71344 -6.70165 -6.69069 -4.87749 Alpha occ. eigenvalues -- -4.87622 -4.87251 -4.86568 -4.86449 -4.86085 Alpha occ. eigenvalues -- -4.85485 -4.85342 -4.84978 -1.25647 -1.21964 Alpha occ. eigenvalues -- -1.17657 -1.14953 -1.13648 -1.13501 -1.11387 Alpha occ. eigenvalues -- -1.09044 -1.05236 -1.04229 -1.02746 -0.98713 Alpha occ. eigenvalues -- -0.95873 -0.95217 -0.94631 -0.93762 -0.91199 Alpha occ. eigenvalues -- -0.84803 -0.82399 -0.79978 -0.78551 -0.76877 Alpha occ. eigenvalues -- -0.75682 -0.73041 -0.69435 -0.68071 -0.67586 Alpha occ. eigenvalues -- -0.66977 -0.66582 -0.66087 -0.65369 -0.61795 Alpha occ. eigenvalues -- -0.61003 -0.60118 -0.58482 -0.57697 -0.55764 Alpha occ. eigenvalues -- -0.55219 -0.54923 -0.53928 -0.53560 -0.52342 Alpha occ. eigenvalues -- -0.51245 -0.50904 -0.50358 -0.49757 -0.48664 Alpha occ. eigenvalues -- -0.48380 -0.47997 -0.47709 -0.47229 -0.46889 Alpha occ. eigenvalues -- -0.46283 -0.45980 -0.45240 -0.44675 -0.44169 Alpha occ. eigenvalues -- -0.43773 -0.43327 -0.42321 -0.41538 -0.40353 Alpha occ. eigenvalues -- -0.39511 -0.39123 -0.38144 -0.37440 -0.36425 Alpha occ. eigenvalues -- -0.35372 -0.35218 -0.34621 -0.34462 -0.33803 Alpha occ. eigenvalues -- -0.31048 -0.30364 -0.29925 -0.28790 -0.28179 Alpha occ. eigenvalues -- -0.27905 -0.27611 -0.27518 -0.27250 -0.26976 Alpha occ. eigenvalues -- -0.26478 -0.26264 -0.25870 -0.22828 -0.21547 Alpha virt. eigenvalues -- -0.02685 0.00264 0.02000 0.02748 0.03444 Alpha virt. eigenvalues -- 0.05123 0.05502 0.06547 0.07688 0.08606 Alpha virt. eigenvalues -- 0.09221 0.10258 0.10495 0.10785 0.12212 Alpha virt. eigenvalues -- 0.12872 0.13444 0.13756 0.14263 0.14347 Alpha virt. eigenvalues -- 0.14893 0.15430 0.16167 0.16726 0.16839 Alpha virt. eigenvalues -- 0.16990 0.17789 0.18179 0.18453 0.19868 Alpha virt. eigenvalues -- 0.20127 0.20613 0.21765 0.21878 0.22690 Alpha virt. eigenvalues -- 0.22874 0.23048 0.23705 0.24143 0.24730 Alpha virt. eigenvalues -- 0.26666 0.27246 0.27742 0.28129 0.29136 Alpha virt. eigenvalues -- 0.30689 0.31449 0.32585 0.33553 0.34088 Alpha virt. eigenvalues -- 0.35201 0.36410 0.36939 0.37804 0.38398 Alpha virt. eigenvalues -- 0.38943 0.39875 0.40479 0.42368 0.43397 Alpha virt. eigenvalues -- 0.43915 0.45551 0.46162 0.47524 0.47854 Alpha virt. eigenvalues -- 0.49141 0.50434 0.52035 0.52762 0.53562 Alpha virt. eigenvalues -- 0.54259 0.55772 0.56329 0.56923 0.57196 Alpha virt. eigenvalues -- 0.58591 0.59062 0.59372 0.59535 0.60377 Alpha virt. eigenvalues -- 0.60894 0.61505 0.62148 0.62391 0.63172 Alpha virt. eigenvalues -- 0.63546 0.65389 0.65661 0.65988 0.66707 Alpha virt. eigenvalues -- 0.67369 0.68162 0.69026 0.69742 0.69896 Alpha virt. eigenvalues -- 0.70999 0.73366 0.73761 0.74342 0.76210 Alpha virt. eigenvalues -- 0.76985 0.77492 0.78117 0.78749 0.79226 Alpha virt. eigenvalues -- 0.79579 0.80114 0.80759 0.81373 0.82693 Alpha virt. eigenvalues -- 0.83302 0.83514 0.84089 0.84254 0.85165 Alpha virt. eigenvalues -- 0.85568 0.85889 0.87234 0.87686 0.88038 Alpha virt. eigenvalues -- 0.88374 0.89029 0.89704 0.90302 0.90771 Alpha virt. eigenvalues -- 0.91279 0.92349 0.92919 0.93367 0.93907 Alpha virt. eigenvalues -- 0.94493 0.95191 0.95967 0.96317 0.96569 Alpha virt. eigenvalues -- 0.97378 0.97854 0.98189 0.98589 0.99111 Alpha virt. eigenvalues -- 1.00015 1.01054 1.01488 1.02300 1.02987 Alpha virt. eigenvalues -- 1.03508 1.04206 1.05106 1.06248 1.06848 Alpha virt. eigenvalues -- 1.06906 1.07324 1.07934 1.08460 1.09735 Alpha virt. eigenvalues -- 1.11827 1.12154 1.13444 1.13736 1.14987 Alpha virt. eigenvalues -- 1.15093 1.15808 1.16980 1.18049 1.18892 Alpha virt. eigenvalues -- 1.19526 1.20141 1.21087 1.21569 1.23501 Alpha virt. eigenvalues -- 1.24009 1.24906 1.25683 1.26853 1.27402 Alpha virt. eigenvalues -- 1.27691 1.28544 1.29357 1.29500 1.30415 Alpha virt. eigenvalues -- 1.30491 1.31656 1.32269 1.32792 1.32963 Alpha virt. eigenvalues -- 1.33554 1.34596 1.34923 1.36047 1.36507 Alpha virt. eigenvalues -- 1.37716 1.37864 1.38707 1.39178 1.40022 Alpha virt. eigenvalues -- 1.40874 1.43404 1.44551 1.44932 1.46568 Alpha virt. eigenvalues -- 1.47168 1.47506 1.48147 1.49911 1.53569 Alpha virt. eigenvalues -- 1.54493 1.55480 1.57722 1.58388 1.59685 Alpha virt. eigenvalues -- 1.60377 1.60886 1.62160 1.63856 1.64378 Alpha virt. eigenvalues -- 1.65318 1.66101 1.66682 1.67797 1.67944 Alpha virt. eigenvalues -- 1.68678 1.70212 1.70655 1.71575 1.71986 Alpha virt. eigenvalues -- 1.72991 1.73471 1.74012 1.75049 1.75400 Alpha virt. eigenvalues -- 1.75961 1.76996 1.78326 1.78677 1.79731 Alpha virt. eigenvalues -- 1.81149 1.81732 1.82407 1.83193 1.84101 Alpha virt. eigenvalues -- 1.84923 1.85701 1.86580 1.86845 1.87553 Alpha virt. eigenvalues -- 1.88205 1.89155 1.90326 1.90807 1.91058 Alpha virt. eigenvalues -- 1.91785 1.92954 1.93393 1.94123 1.95996 Alpha virt. eigenvalues -- 1.96147 1.97768 1.99513 2.01186 2.02535 Alpha virt. eigenvalues -- 2.03136 2.03961 2.05382 2.06776 2.07332 Alpha virt. eigenvalues -- 2.08572 2.11094 2.11513 2.12534 2.13763 Alpha virt. eigenvalues -- 2.14794 2.15383 2.15857 2.18030 2.18106 Alpha virt. eigenvalues -- 2.19474 2.20375 2.21688 2.21784 2.22346 Alpha virt. eigenvalues -- 2.23110 2.23324 2.23787 2.25044 2.25541 Alpha virt. eigenvalues -- 2.27267 2.28596 2.30336 2.30905 2.32597 Alpha virt. eigenvalues -- 2.34191 2.34339 2.35217 2.36868 2.37956 Alpha virt. eigenvalues -- 2.38893 2.40180 2.43859 2.44556 2.46836 Alpha virt. eigenvalues -- 2.46937 2.46984 2.49925 2.50524 2.51005 Alpha virt. eigenvalues -- 2.52962 2.54301 2.55328 2.57097 2.57625 Alpha virt. eigenvalues -- 2.59073 2.60027 2.62250 2.62625 2.64481 Alpha virt. eigenvalues -- 2.66262 2.66731 2.67092 2.69000 2.70255 Alpha virt. eigenvalues -- 2.70448 2.72944 2.74679 2.76300 2.76852 Alpha virt. eigenvalues -- 2.77910 2.78730 2.79280 2.80898 2.83579 Alpha virt. eigenvalues -- 2.83744 2.85268 2.85897 2.88035 2.90226 Alpha virt. eigenvalues -- 2.90446 2.94568 2.95983 2.98136 2.99357 Alpha virt. eigenvalues -- 3.00307 3.01077 3.03954 3.04560 3.08522 Alpha virt. eigenvalues -- 3.24129 3.34135 3.37549 3.41517 3.47227 Alpha virt. eigenvalues -- 3.48625 3.68195 3.70087 3.76127 3.77117 Alpha virt. eigenvalues -- 3.79680 3.87388 3.89310 3.94064 3.94951 Alpha virt. eigenvalues -- 4.01475 4.02365 4.04426 4.07920 4.08271 Alpha virt. eigenvalues -- 4.09806 4.14366 4.18946 4.21570 4.24303 Alpha virt. eigenvalues -- 4.26112 4.30099 4.34776 4.41332 4.46883 Alpha virt. eigenvalues -- 4.47471 4.58452 4.71845 4.76733 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.179490 2 C 0.199832 3 C -0.065870 4 C 0.223544 5 C 0.476401 6 C 0.494732 7 C 0.113987 8 C 0.069714 9 C 0.113151 10 C 0.262007 11 N -0.727702 12 N -0.537618 13 N -0.550419 14 N -0.547112 15 N -0.492440 16 O -0.603951 17 O -0.606439 18 O -0.474303 19 O -0.502534 20 O -0.506711 21 O -0.480787 22 O -0.566095 23 O -0.565526 24 O -0.561096 25 O -0.521829 26 O -0.346848 27 O -0.337862 28 O -0.329811 29 P 0.833723 30 P 0.860498 31 P 0.899401 32 H 0.164483 33 H 0.182819 34 H 0.134963 35 H 0.188856 36 H 0.153528 37 H 0.143246 38 H 0.142076 39 H 0.190790 40 H 0.342087 41 H 0.351968 42 H 0.391028 43 H 0.407415 44 H 0.430416 45 H 0.454506 46 H 0.461756 47 H 0.458536 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.343973 2 C 0.382651 3 C 0.257949 4 C 0.223544 5 C 0.476401 6 C 0.494732 7 C 0.267515 8 C 0.212960 9 C 0.255227 10 C 0.452796 11 N -0.033647 12 N -0.537618 13 N -0.550419 14 N -0.547112 15 N -0.492440 16 O -0.212923 17 O -0.199024 18 O -0.043888 19 O -0.048028 20 O -0.044955 21 O -0.022251 22 O -0.566095 23 O -0.565526 24 O -0.561096 25 O -0.521829 26 O -0.346848 27 O -0.337862 28 O -0.329811 29 P 0.833723 30 P 0.860498 31 P 0.899401 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 46 H 0.000000 47 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 25833.2583 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0891 Y= -2.7354 Z= -1.9563 Tot= 3.5349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.209187694 RMS 0.041718858 Step number 1 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00232 0.00301 0.00977 0.01250 0.01338 Eigenvalues --- 0.01357 0.01838 0.02105 0.02174 0.02233 Eigenvalues --- 0.02237 0.02274 0.02314 0.02352 0.02383 Eigenvalues --- 0.02401 0.02474 0.02880 0.02880 0.03024 Eigenvalues --- 0.03630 0.04201 0.04833 0.05007 0.05037 Eigenvalues --- 0.05223 0.05279 0.05284 0.05335 0.05339 Eigenvalues --- 0.05407 0.05422 0.05481 0.05484 0.05497 Eigenvalues --- 0.05518 0.05825 0.06062 0.06111 0.06313 Eigenvalues --- 0.07796 0.08595 0.10559 0.11678 0.13232 Eigenvalues --- 0.13458 0.13509 0.13538 0.14025 0.14570 Eigenvalues --- 0.14763 0.14809 0.15385 0.15711 0.15775 Eigenvalues --- 0.15799 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16814 0.18965 0.20195 0.22104 Eigenvalues --- 0.22297 0.22306 0.22344 0.22569 0.22571 Eigenvalues --- 0.22702 0.23224 0.23656 0.24997 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25868 0.27268 0.28035 0.28489 Eigenvalues --- 0.33891 0.34020 0.34162 0.34192 0.34244 Eigenvalues --- 0.34270 0.38560 0.38679 0.39912 0.40502 Eigenvalues --- 0.41463 0.41667 0.43228 0.43941 0.44188 Eigenvalues --- 0.49455 0.50242 0.51120 0.51123 0.51448 Eigenvalues --- 0.51935 0.53045 0.53264 0.55755 0.56729 Eigenvalues --- 0.57017 0.61239 0.61422 0.64443 0.76804 Eigenvalues --- 0.76847 0.76867 0.77718 0.92058 0.93873 Eigenvalues --- 0.94000 0.96260 0.96771 0.98826 0.98924 Eigenvalues --- 0.98928 0.99149 0.99390 1.00071 1.00128 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=1.426D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.368D+00. Angle between NR and scaled steps= 42.52 degrees. Angle between quadratic step and forces= 7.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07319120 RMS(Int)= 0.00049767 Iteration 2 RMS(Cart)= 0.00175567 RMS(Int)= 0.00004543 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00004541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57022 -0.01158 0.00000 -0.00633 -0.00631 2.56391 R2 2.56522 -0.02584 0.00000 -0.01383 -0.01381 2.55141 R3 1.92930 0.05243 0.00000 0.02897 0.02897 1.95827 R4 2.54397 -0.02529 0.00000 -0.01337 -0.01338 2.53060 R5 2.55500 0.03358 0.00000 0.01744 0.01744 2.57244 R6 1.93226 0.04859 0.00000 0.02689 0.02689 1.95914 R7 2.91081 -0.00912 0.00000 -0.00552 -0.00552 2.90529 R8 2.53382 0.06568 0.00000 0.03389 0.03389 2.56771 R9 2.07008 0.00438 0.00000 0.00256 0.00256 2.07264 R10 2.07058 0.00199 0.00000 0.00116 0.00116 2.07174 R11 2.65941 0.00481 0.00000 0.00292 0.00290 2.66230 R12 2.63522 0.00516 0.00000 0.00325 0.00324 2.63846 R13 2.53178 0.03879 0.00000 0.01994 0.01994 2.55172 R14 2.47589 0.04741 0.00000 0.02356 0.02356 2.49945 R15 2.57065 -0.02199 0.00000 -0.01157 -0.01158 2.55907 R16 2.56655 -0.02768 0.00000 -0.01459 -0.01459 2.55197 R17 2.53849 0.02676 0.00000 0.01403 0.01403 2.55252 R18 2.92921 0.00187 0.00000 0.00119 0.00119 2.93040 R19 2.70308 0.00136 0.00000 0.00072 0.00072 2.70380 R20 2.07296 0.00208 0.00000 0.00121 0.00121 2.07418 R21 2.91346 -0.00401 0.00000 -0.00233 -0.00233 2.91113 R22 2.69612 0.00002 0.00000 0.00001 0.00001 2.69613 R23 2.06877 0.00333 0.00000 0.00195 0.00195 2.07072 R24 2.91224 0.00003 0.00000 0.00003 0.00003 2.91228 R25 2.69350 -0.00710 0.00000 -0.00398 -0.00398 2.68952 R26 2.06921 0.00292 0.00000 0.00171 0.00171 2.07091 R27 2.70877 0.00496 0.00000 0.00280 0.00280 2.71157 R28 2.70237 -0.00404 0.00000 -0.00239 -0.00238 2.69998 R29 2.07514 -0.00066 0.00000 -0.00039 -0.00039 2.07475 R30 1.76673 0.08524 0.00000 0.04304 0.04304 1.80977 R31 1.76533 0.08608 0.00000 0.04343 0.04343 1.80876 R32 1.85452 -0.01073 0.00000 -0.00571 -0.00571 1.84881 R33 1.85132 -0.00743 0.00000 -0.00395 -0.00395 1.84737 R34 2.72288 0.19402 0.00000 0.08190 0.08190 2.80477 R35 1.66350 0.12043 0.00000 0.05637 0.05637 1.71987 R36 2.72813 0.17276 0.00000 0.07333 0.07333 2.80145 R37 1.65870 0.11852 0.00000 0.05525 0.05525 1.71395 R38 2.72584 0.17507 0.00000 0.07413 0.07413 2.79997 R39 1.66386 0.11492 0.00000 0.05380 0.05380 1.71767 R40 2.72771 0.17054 0.00000 0.07235 0.07235 2.80006 R41 1.66362 0.11390 0.00000 0.05332 0.05332 1.71693 R42 2.72310 0.05995 0.00000 0.02531 0.02531 2.74841 R43 2.72681 0.06303 0.00000 0.02672 0.02672 2.75353 R44 2.72773 0.05341 0.00000 0.02266 0.02266 2.75039 R45 2.74842 0.16294 0.00000 0.07060 0.07060 2.81903 R46 2.73660 0.20587 0.00000 0.08815 0.08815 2.82475 R47 2.74898 0.17518 0.00000 0.07595 0.07595 2.82492 R48 2.75699 0.18273 0.00000 0.07985 0.07985 2.83684 R49 2.73875 0.20919 0.00000 0.08976 0.08976 2.82851 A1 2.09248 0.04509 0.00000 0.02786 0.02789 2.12037 A2 2.10025 -0.02300 0.00000 -0.01423 -0.01425 2.08601 A3 2.09045 -0.02208 0.00000 -0.01363 -0.01365 2.07680 A4 1.95643 0.00533 0.00000 0.00310 0.00308 1.95951 A5 2.14464 0.00239 0.00000 0.00176 0.00176 2.14640 A6 2.18210 -0.00771 0.00000 -0.00485 -0.00485 2.17725 A7 1.95682 -0.00530 0.00000 -0.00334 -0.00334 1.95348 A8 1.87180 0.00077 0.00000 0.00047 0.00047 1.87227 A9 1.88334 0.00394 0.00000 0.00257 0.00257 1.88591 A10 1.92921 0.00224 0.00000 0.00142 0.00142 1.93063 A11 1.92963 -0.00019 0.00000 -0.00020 -0.00019 1.92943 A12 1.89061 -0.00130 0.00000 -0.00082 -0.00082 1.88979 A13 2.06407 -0.01275 0.00000 -0.00743 -0.00747 2.05660 A14 2.32406 -0.00335 0.00000 -0.00249 -0.00247 2.32160 A15 1.89504 0.01611 0.00000 0.00992 0.00994 1.90498 A16 2.13782 0.00137 0.00000 0.00067 0.00069 2.13851 A17 2.06536 -0.00189 0.00000 -0.00082 -0.00085 2.06451 A18 2.08000 0.00052 0.00000 0.00015 0.00016 2.08016 A19 2.11484 0.02771 0.00000 0.01711 0.01709 2.13192 A20 1.88622 -0.02072 0.00000 -0.01242 -0.01241 1.87382 A21 2.28212 -0.00698 0.00000 -0.00469 -0.00468 2.27744 A22 1.97591 -0.00014 0.00000 -0.00004 -0.00004 1.97587 A23 1.92192 -0.00457 0.00000 -0.00300 -0.00300 1.91892 A24 1.89756 0.00374 0.00000 0.00245 0.00245 1.90002 A25 1.85123 0.00535 0.00000 0.00346 0.00346 1.85469 A26 1.93459 -0.00474 0.00000 -0.00320 -0.00319 1.93140 A27 1.88017 0.00025 0.00000 0.00026 0.00026 1.88043 A28 1.81355 -0.00346 0.00000 -0.00222 -0.00222 1.81132 A29 1.93164 0.00757 0.00000 0.00498 0.00497 1.93662 A30 1.96859 -0.00313 0.00000 -0.00216 -0.00216 1.96643 A31 1.99904 -0.00735 0.00000 -0.00500 -0.00499 1.99405 A32 1.90024 0.00200 0.00000 0.00125 0.00125 1.90149 A33 1.85381 0.00390 0.00000 0.00282 0.00282 1.85663 A34 1.80467 -0.00058 0.00000 -0.00042 -0.00042 1.80425 A35 1.98200 -0.00390 0.00000 -0.00256 -0.00256 1.97944 A36 1.90868 -0.00094 0.00000 -0.00073 -0.00073 1.90795 A37 1.97072 0.00402 0.00000 0.00260 0.00260 1.97332 A38 1.91436 -0.00355 0.00000 -0.00235 -0.00235 1.91201 A39 1.88209 0.00446 0.00000 0.00313 0.00313 1.88522 A40 1.99705 0.00406 0.00000 0.00262 0.00263 1.99967 A41 1.80560 0.00510 0.00000 0.00323 0.00323 1.80883 A42 1.91555 -0.00321 0.00000 -0.00204 -0.00205 1.91350 A43 1.95258 -0.01070 0.00000 -0.00700 -0.00700 1.94558 A44 1.90813 -0.00060 0.00000 -0.00049 -0.00049 1.90764 A45 1.87983 0.00573 0.00000 0.00396 0.00396 1.88379 A46 2.09037 -0.00118 0.00000 -0.00077 -0.00077 2.08959 A47 2.10149 0.00028 0.00000 0.00018 0.00018 2.10167 A48 2.09130 0.00091 0.00000 0.00059 0.00059 2.09189 A49 2.13573 -0.01697 0.00000 -0.01079 -0.01078 2.12495 A50 2.09373 -0.04118 0.00000 -0.02592 -0.02588 2.06784 A51 1.84363 -0.00676 0.00000 -0.00451 -0.00453 1.83909 A52 1.84307 0.00608 0.00000 0.00394 0.00394 1.84702 A53 2.24098 -0.00374 0.00000 -0.00240 -0.00240 2.23858 A54 2.19912 -0.00234 0.00000 -0.00154 -0.00154 2.19758 A55 1.82693 0.00703 0.00000 0.00460 0.00460 1.83153 A56 1.83777 0.00681 0.00000 0.00446 0.00446 1.84223 A57 2.09598 0.01268 0.00000 0.00830 0.00830 2.10429 A58 2.10609 -0.00162 0.00000 -0.00106 -0.00106 2.10503 A59 2.09532 -0.00601 0.00000 -0.00393 -0.00393 2.09139 A60 2.09557 -0.00276 0.00000 -0.00181 -0.00181 2.09376 A61 1.86839 -0.00791 0.00000 -0.00504 -0.00504 1.86335 A62 2.20086 0.00890 0.00000 0.00550 0.00550 2.20636 A63 2.27050 0.03767 0.00000 0.02328 0.02328 2.29378 A64 2.26972 0.05130 0.00000 0.03171 0.03171 2.30143 A65 1.88743 0.00439 0.00000 0.00247 0.00229 1.88972 A66 1.89242 0.01278 0.00000 0.00871 0.00866 1.90108 A67 1.87462 -0.01522 0.00000 -0.01015 -0.01023 1.86439 A68 1.92798 0.02010 0.00000 0.01326 0.01323 1.94121 A69 1.93555 -0.02998 0.00000 -0.01943 -0.01948 1.91607 A70 1.94366 0.00781 0.00000 0.00505 0.00511 1.94878 A71 1.88153 0.02497 0.00000 0.01637 0.01641 1.89794 A72 1.91794 -0.01408 0.00000 -0.00940 -0.00963 1.90831 A73 1.94482 -0.03422 0.00000 -0.02234 -0.02249 1.92233 A74 1.87901 0.02289 0.00000 0.01537 0.01537 1.89438 A75 1.97917 0.00882 0.00000 0.00598 0.00604 1.98521 A76 1.86006 -0.00788 0.00000 -0.00566 -0.00591 1.85416 A77 1.86357 0.03097 0.00000 0.02039 0.02040 1.88397 A78 1.92969 -0.02570 0.00000 -0.01685 -0.01701 1.91268 A79 1.88684 -0.01135 0.00000 -0.00765 -0.00789 1.87895 A80 1.99650 0.00526 0.00000 0.00364 0.00372 2.00022 A81 1.90814 0.01962 0.00000 0.01308 0.01308 1.92122 A82 1.87666 -0.01926 0.00000 -0.01294 -0.01313 1.86353 D1 0.00267 0.00037 0.00000 0.00026 0.00026 0.00293 D2 3.14157 0.00040 0.00000 0.00029 0.00029 -3.14133 D3 -0.00857 0.00016 0.00000 0.00013 0.00013 -0.00845 D4 3.13570 0.00013 0.00000 0.00010 0.00010 3.13580 D5 -0.01212 0.00057 0.00000 0.00041 0.00040 -0.01172 D6 3.13550 0.00064 0.00000 0.00044 0.00044 3.13594 D7 0.02408 -0.00096 0.00000 -0.00071 -0.00072 0.02337 D8 -3.11302 -0.00082 0.00000 -0.00061 -0.00061 -3.11364 D9 -3.12369 -0.00099 0.00000 -0.00072 -0.00072 -3.12441 D10 0.02239 -0.00085 0.00000 -0.00062 -0.00062 0.02177 D11 3.13147 0.00229 0.00000 0.00153 0.00153 3.13299 D12 1.06252 -0.00127 0.00000 -0.00077 -0.00077 1.06176 D13 -0.99361 -0.00115 0.00000 -0.00081 -0.00081 -0.99441 D14 -1.03097 0.00232 0.00000 0.00156 0.00156 -1.02941 D15 -3.09991 -0.00123 0.00000 -0.00074 -0.00074 -3.10065 D16 1.12715 -0.00112 0.00000 -0.00078 -0.00078 1.12637 D17 1.00242 0.00320 0.00000 0.00214 0.00215 1.00456 D18 -1.06652 -0.00035 0.00000 -0.00015 -0.00015 -1.06667 D19 -3.12265 -0.00024 0.00000 -0.00019 -0.00019 -3.12284 D20 -3.09830 -0.00044 0.00000 -0.00027 -0.00027 -3.09857 D21 1.09742 0.00057 0.00000 0.00038 0.00038 1.09780 D22 -0.99590 0.00087 0.00000 0.00061 0.00061 -0.99528 D23 3.11679 0.00050 0.00000 0.00035 0.00035 3.11714 D24 -0.01990 0.00012 0.00000 0.00007 0.00008 -0.01983 D25 -0.02987 0.00068 0.00000 0.00049 0.00049 -0.02938 D26 3.11662 0.00029 0.00000 0.00021 0.00021 3.11683 D27 0.01459 0.00045 0.00000 0.00032 0.00033 0.01492 D28 -3.12603 -0.00090 0.00000 -0.00064 -0.00064 -3.12667 D29 -3.12311 0.00035 0.00000 0.00024 0.00025 -3.12286 D30 0.01946 -0.00101 0.00000 -0.00072 -0.00072 0.01874 D31 -3.14144 0.00004 0.00000 0.00003 0.00003 -3.14141 D32 -0.00455 0.00015 0.00000 0.00012 0.00012 -0.00443 D33 3.04024 0.00154 0.00000 0.00110 0.00110 3.04134 D34 -0.10896 0.00153 0.00000 0.00110 0.00110 -0.10787 D35 -0.10629 0.00192 0.00000 0.00138 0.00137 -0.10492 D36 3.02769 0.00192 0.00000 0.00137 0.00137 3.02907 D37 0.01176 -0.00027 0.00000 -0.00021 -0.00021 0.01155 D38 -3.12511 -0.00065 0.00000 -0.00048 -0.00048 -3.12558 D39 -0.00030 -0.00074 0.00000 -0.00052 -0.00052 -0.00082 D40 3.14007 0.00096 0.00000 0.00069 0.00069 3.14076 D41 -0.02576 0.00145 0.00000 0.00102 0.00101 -0.02475 D42 3.11149 0.00130 0.00000 0.00091 0.00091 3.11240 D43 3.11694 -0.00011 0.00000 -0.00009 -0.00008 3.11686 D44 -0.02900 -0.00025 0.00000 -0.00019 -0.00018 -0.02919 D45 -2.28618 0.00081 0.00000 0.00055 0.00055 -2.28563 D46 1.84299 0.00763 0.00000 0.00520 0.00520 1.84819 D47 -0.23110 -0.00046 0.00000 -0.00038 -0.00038 -0.23148 D48 -0.17674 -0.00133 0.00000 -0.00086 -0.00086 -0.17760 D49 -2.33076 0.00548 0.00000 0.00378 0.00379 -2.32697 D50 1.87834 -0.00261 0.00000 -0.00179 -0.00179 1.87655 D51 1.85935 -0.00041 0.00000 -0.00022 -0.00023 1.85912 D52 -0.29466 0.00640 0.00000 0.00442 0.00442 -0.29024 D53 -2.36876 -0.00169 0.00000 -0.00115 -0.00115 -2.36991 D54 2.71472 0.00109 0.00000 0.00076 0.00076 2.71548 D55 0.57075 0.00057 0.00000 0.00040 0.00040 0.57116 D56 -1.50162 0.00316 0.00000 0.00218 0.00218 -1.49943 D57 -0.24157 0.00030 0.00000 0.00015 0.00015 -0.24141 D58 -2.38343 -0.00206 0.00000 -0.00132 -0.00132 -2.38474 D59 1.79682 -0.00450 0.00000 -0.00309 -0.00309 1.79373 D60 1.86777 0.00317 0.00000 0.00199 0.00199 1.86976 D61 -0.27409 0.00081 0.00000 0.00052 0.00052 -0.27357 D62 -2.37704 -0.00162 0.00000 -0.00125 -0.00125 -2.37829 D63 -2.34341 0.00484 0.00000 0.00326 0.00327 -2.34014 D64 1.79792 0.00248 0.00000 0.00179 0.00180 1.79971 D65 -0.30503 0.00005 0.00000 0.00002 0.00002 -0.30500 D66 -1.06438 -0.00317 0.00000 -0.00216 -0.00218 -1.06656 D67 -3.10720 0.00075 0.00000 0.00045 0.00045 -3.10675 D68 1.07798 -0.00005 0.00000 -0.00008 -0.00007 1.07792 D69 2.71050 -0.00386 0.00000 -0.00267 -0.00266 2.70784 D70 0.58185 0.00357 0.00000 0.00229 0.00230 0.58415 D71 -1.42038 -0.00420 0.00000 -0.00299 -0.00299 -1.42337 D72 -1.42334 -0.00675 0.00000 -0.00462 -0.00461 -1.42796 D73 2.73119 0.00068 0.00000 0.00034 0.00034 2.73154 D74 0.72896 -0.00709 0.00000 -0.00494 -0.00494 0.72402 D75 0.67613 -0.00090 0.00000 -0.00056 -0.00056 0.67557 D76 -1.45252 0.00653 0.00000 0.00440 0.00440 -1.44812 D77 2.82843 -0.00124 0.00000 -0.00089 -0.00089 2.82755 D78 3.12130 -0.00113 0.00000 -0.00084 -0.00084 3.12046 D79 1.07385 -0.00050 0.00000 -0.00034 -0.00034 1.07351 D80 -1.04401 -0.00167 0.00000 -0.00120 -0.00121 -1.04521 D81 -1.47925 -0.00190 0.00000 -0.00125 -0.00125 -1.48050 D82 1.66768 -0.00175 0.00000 -0.00114 -0.00113 1.66655 D83 0.56690 -0.00019 0.00000 -0.00030 -0.00031 0.56660 D84 -2.56935 -0.00004 0.00000 -0.00019 -0.00019 -2.56954 D85 2.64764 -0.00015 0.00000 -0.00007 -0.00007 2.64757 D86 -0.48861 0.00001 0.00000 0.00004 0.00004 -0.48857 D87 -0.72687 -0.00069 0.00000 -0.00051 -0.00051 -0.72738 D88 -2.88501 -0.00295 0.00000 -0.00187 -0.00187 -2.88688 D89 1.30081 0.00051 0.00000 0.00038 0.00039 1.30121 D90 1.01493 -0.02562 0.00000 -0.01686 -0.01688 0.99805 D91 3.10585 0.00822 0.00000 0.00539 0.00542 3.11127 D92 -1.07499 0.01601 0.00000 0.01049 0.01048 -1.06451 D93 1.33101 0.02322 0.00000 0.01551 0.01553 1.34653 D94 -0.73740 -0.00649 0.00000 -0.00418 -0.00425 -0.74165 D95 -2.90102 -0.00963 0.00000 -0.00635 -0.00629 -2.90732 D96 0.70744 0.00801 0.00000 0.00520 0.00524 0.71269 D97 -1.33574 -0.02591 0.00000 -0.01739 -0.01726 -1.35300 D98 2.88976 0.01392 0.00000 0.00939 0.00921 2.89898 D99 -0.68061 -0.00470 0.00000 -0.00291 -0.00297 -0.68358 D100 -2.86248 -0.01573 0.00000 -0.01045 -0.01032 -2.87281 D101 1.37074 0.02874 0.00000 0.01920 0.01913 1.38987 D102 -3.05000 0.02764 0.00000 0.01815 0.01811 -3.03189 D103 1.18843 -0.00757 0.00000 -0.00505 -0.00504 1.18338 D104 -0.94046 -0.02618 0.00000 -0.01741 -0.01738 -0.95784 D105 3.03726 -0.00912 0.00000 -0.00617 -0.00606 3.03120 D106 0.97829 0.01141 0.00000 0.00777 0.00767 0.98596 D107 -1.17635 0.00149 0.00000 0.00105 0.00105 -1.17530 D108 1.35285 0.02097 0.00000 0.01395 0.01382 1.36667 D109 -0.75145 -0.00389 0.00000 -0.00259 -0.00259 -0.75404 D110 -2.87412 -0.01833 0.00000 -0.01224 -0.01211 -2.88623 D111 -1.34679 -0.01970 0.00000 -0.01321 -0.01309 -1.35987 D112 0.77994 -0.00627 0.00000 -0.00419 -0.00420 0.77574 D113 2.84416 0.02179 0.00000 0.01445 0.01434 2.85850 D114 -3.13029 -0.03410 0.00000 -0.02271 -0.02265 3.13025 D115 -1.10781 0.00689 0.00000 0.00427 0.00430 -1.10351 D116 1.06911 0.01323 0.00000 0.00861 0.00852 1.07762 Item Value Threshold Converged? Maximum Force 0.209188 0.002500 NO RMS Force 0.041719 0.001667 NO Maximum Displacement 0.392717 0.010000 NO RMS Displacement 0.073713 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.425790 0.000000 3 C 8.013609 4.970557 0.000000 4 C 2.737222 2.138998 6.827714 0.000000 5 C 2.368200 3.535285 8.193738 1.408830 0.000000 6 C 2.320645 2.163442 5.984713 1.396214 2.402311 7 C 6.626826 4.204640 1.537416 5.779346 7.080354 8 C 6.475335 4.454465 2.578247 5.857095 7.100479 9 C 5.136212 3.369816 3.657157 4.498650 5.689200 10 C 4.409525 2.516181 3.628353 3.609622 4.849606 11 N 3.562259 4.293419 9.163929 2.395436 1.322652 12 N 1.356763 4.440463 8.673261 2.372111 1.354203 13 N 1.350146 3.494763 6.678663 2.404126 2.774600 14 N 4.064504 1.339134 6.298042 1.350310 2.530575 15 N 3.625760 1.361277 4.700714 2.213467 3.530336 16 O 6.897948 5.669766 3.451854 6.799335 7.923396 17 O 4.720618 4.246234 4.920740 4.782723 5.724310 18 O 14.638935 11.247561 7.481306 13.122645 14.409805 19 O 14.605689 10.805752 7.081346 12.844603 14.197110 20 O 10.174092 6.972964 3.737386 8.741882 10.013068 21 O 12.838429 9.726591 4.897265 11.672238 13.044981 22 O 15.354225 11.969618 7.594273 13.944760 15.298669 23 O 9.986851 6.114306 3.096719 8.161186 9.528224 24 O 12.496431 8.793620 4.626789 10.881578 12.282848 25 O 5.653720 2.890876 2.431378 4.492465 5.820121 26 O 8.429448 5.304891 1.358776 7.142846 8.484866 27 O 12.958175 9.579153 5.344362 11.526924 12.871974 28 O 10.782057 7.540231 2.974512 9.474625 10.837989 29 P 14.355207 10.849183 6.781089 12.820164 14.160989 30 P 9.793906 6.382951 2.545228 8.309739 9.658297 31 P 12.233660 8.840826 4.325244 10.837818 12.216404 32 H 1.036271 5.404202 8.654286 3.773462 3.297309 33 H 5.452601 1.036734 4.450269 3.135314 4.505407 34 H 8.753919 5.956111 1.096793 7.759391 9.108096 35 H 8.138869 4.667909 1.096317 6.671246 8.071006 36 H 6.712472 4.886624 2.158595 6.221499 7.433633 37 H 7.290912 4.865111 2.624554 6.440928 7.721186 38 H 5.476055 3.088534 3.927046 4.406123 5.636073 39 H 4.089439 3.337666 4.116053 3.947641 5.000878 40 H 3.837202 5.228746 10.067205 3.255262 1.980587 41 H 4.344769 4.120496 9.055208 2.592458 1.986819 42 H 7.791326 6.307926 3.193903 7.591736 8.762643 43 H 3.965441 3.893304 5.572692 4.082149 4.910674 44 H 14.214044 10.791974 7.345209 12.630367 13.890995 45 H 15.470403 11.611328 7.949866 13.660841 15.011649 46 H 9.947482 6.693644 4.161425 8.401800 9.632906 47 H 12.793213 9.715021 4.860527 11.664727 13.043646 6 7 8 9 10 6 C 0.000000 7 C 4.753030 0.000000 8 C 4.758349 1.550698 0.000000 9 C 3.417588 2.432269 1.540503 0.000000 10 C 2.481340 2.295138 2.417976 1.541112 0.000000 11 N 3.633816 8.164654 8.230683 6.823641 5.997835 12 N 2.702938 7.401480 7.322187 5.912222 5.130218 13 N 1.350443 5.280766 5.148780 3.850130 3.072321 14 N 2.238194 5.507536 5.704430 4.479220 3.633112 15 N 1.350734 3.577952 3.703955 2.504624 1.434900 16 O 5.556494 2.454195 1.426733 2.492827 3.354750 17 O 3.605682 3.600247 2.478139 1.423231 2.473677 18 O 12.630084 8.807394 10.017166 11.102024 10.688703 19 O 12.430924 8.574569 9.559352 10.624359 10.452793 20 O 8.199272 4.768773 6.197648 7.028812 6.363657 21 O 10.867819 6.241191 6.928885 8.328987 8.492753 22 O 13.318306 9.006960 9.947547 11.224025 11.127903 23 O 7.765494 4.424181 5.519037 6.257210 5.922846 24 O 10.320167 6.159164 6.868580 8.023874 8.148964 25 O 3.601962 1.430789 2.386364 2.335550 1.428769 26 O 6.403447 2.402090 3.777124 4.680487 4.246905 27 O 10.914381 6.744382 7.819139 9.000565 8.782070 28 O 8.751143 4.386250 5.418144 6.625749 6.501185 29 P 12.280383 8.207656 9.264270 10.426798 10.205663 30 P 7.708186 3.852250 5.115095 6.055006 5.661041 31 P 10.162952 5.789511 6.675782 7.926300 7.915067 32 H 3.257947 7.203930 6.985837 5.715401 5.083028 33 H 3.164347 3.991207 4.351786 3.532672 2.854076 34 H 6.829239 2.137283 2.776927 4.147464 4.385102 35 H 5.981002 2.147163 2.777668 3.636049 3.779674 36 H 5.086809 1.097608 2.193285 3.078937 2.738819 37 H 5.476829 2.217006 1.095776 2.161040 3.249495 38 H 3.601712 3.031556 2.165875 1.095881 2.169397 39 H 2.641374 2.637382 2.827867 2.171999 1.097911 40 H 4.381872 9.020672 9.041571 7.606623 6.813768 41 H 3.964529 8.191290 8.335061 6.979793 6.139511 42 H 6.374993 2.580121 1.926760 3.296056 4.044528 43 H 2.997465 4.245949 3.290283 1.930630 2.619773 44 H 12.206423 8.629329 9.908880 10.897803 10.382728 45 H 13.279506 9.452923 10.404601 11.466755 11.320615 46 H 7.977381 5.053413 6.523146 7.178330 6.364698 47 H 10.831238 6.166901 6.657986 8.091193 8.418374 11 12 13 14 15 11 N 0.000000 12 N 2.308695 0.000000 13 N 4.096250 2.361637 0.000000 14 N 3.044084 3.685402 3.520359 0.000000 15 N 4.608423 4.035947 2.452934 2.242351 0.000000 16 O 9.137087 7.924753 5.625255 6.853393 4.715659 17 O 6.927796 5.659866 3.580928 5.102392 3.193128 18 O 15.073670 15.086564 13.430540 12.309747 11.425812 19 O 14.809836 14.986588 13.359254 11.888848 11.136451 20 O 10.759083 10.632798 8.983307 8.050684 7.044451 21 O 13.954921 13.540021 11.502052 11.019513 9.588013 22 O 16.063573 15.919838 14.065347 13.153972 12.043419 23 O 10.188942 10.323965 8.761010 7.233097 6.469170 24 O 13.027488 12.988060 11.190326 10.005854 8.979518 25 O 6.846243 6.266909 4.347608 4.165241 2.366708 26 O 9.385830 9.017127 7.141060 6.556604 5.158463 27 O 13.641861 13.496851 11.683557 10.756803 9.651618 28 O 11.704641 11.392578 9.473404 8.797305 7.473722 29 P 14.867072 14.841131 13.094970 11.983465 11.013690 30 P 10.454347 10.292322 8.530872 7.575329 6.446211 31 P 13.039349 12.818163 10.920874 10.083886 8.861477 32 H 4.381333 2.073683 2.062285 5.098873 4.495732 33 H 5.136687 5.467164 4.467132 2.092736 2.129940 34 H 10.124585 9.506328 7.405430 7.292739 5.583271 35 H 8.953294 8.677467 6.826536 5.981175 4.641923 36 H 8.576807 7.604490 5.395879 6.119279 4.080005 37 H 8.775012 8.048099 5.988162 6.124264 4.356067 38 H 6.640987 6.047103 4.278190 4.160962 2.634164 39 H 6.237841 5.019689 2.767023 4.270338 2.075022 40 H 0.957691 2.484909 4.624470 3.995510 5.457957 41 H 0.957153 3.179234 4.675491 2.789687 4.710048 42 H 9.958915 8.808140 6.500304 7.551307 5.443158 43 H 6.095485 4.825928 2.939223 4.535286 2.876833 44 H 14.505077 14.601596 13.041002 11.797644 11.030075 45 H 15.592971 15.827711 14.228226 12.673824 11.981923 46 H 10.300675 10.309706 8.817097 7.672840 6.875379 47 H 13.975822 13.519810 11.446248 11.027084 9.547129 16 17 18 19 20 16 O 0.000000 17 O 2.715419 0.000000 18 O 10.529128 12.377291 0.000000 19 O 10.219304 11.943775 2.404246 0.000000 20 O 6.906068 8.317026 4.469799 4.920177 0.000000 21 O 7.124585 9.401095 4.589766 4.105300 4.569192 22 O 10.286322 12.414628 2.391304 2.423632 5.595723 23 O 6.535492 7.655379 5.405558 4.696678 2.388736 24 O 7.503800 9.276044 4.518811 3.040127 4.191013 25 O 3.497635 3.592969 9.270396 9.058652 4.953974 26 O 4.574577 5.964108 6.473883 6.359644 2.425818 27 O 8.298876 10.243054 2.391948 2.435594 3.219272 28 O 5.937517 7.847781 4.666021 4.391635 2.445562 29 P 9.763461 11.689731 1.484221 1.482465 4.413920 30 P 5.895436 7.374873 5.080684 4.900393 1.481680 31 P 7.144600 9.137401 3.863706 3.223307 3.404415 32 H 7.217345 5.099956 15.308757 15.353303 10.854818 33 H 5.691812 4.641749 10.490222 9.920062 6.351768 34 H 3.267618 5.249407 7.378834 6.953882 4.122264 35 H 3.903657 4.980807 7.738017 7.018493 4.169517 36 H 2.490387 3.970773 8.791051 8.835652 4.774781 37 H 2.029259 3.074878 9.897758 9.192941 6.358451 38 H 3.301671 2.047257 11.264260 10.575203 7.286585 39 H 3.330210 2.616141 10.991898 10.965346 6.645061 40 H 9.881720 7.588249 15.989818 15.757549 11.663711 41 H 9.354278 7.252641 14.702125 14.369715 10.482167 42 H 0.978347 3.679060 9.870447 9.580633 6.514888 43 H 3.676108 0.977585 12.992098 12.546671 8.823899 44 H 10.506939 12.202635 0.910117 2.686483 4.069651 45 H 11.065413 12.787237 2.812968 0.906984 5.800735 46 H 7.334619 8.486302 4.853851 5.330298 0.908949 47 H 6.798716 9.104811 5.446880 4.715818 5.176096 21 22 23 24 25 21 O 0.000000 22 O 3.346763 0.000000 23 O 4.560430 6.013084 0.000000 24 O 2.375419 3.844801 3.122051 0.000000 25 O 7.275238 9.768891 4.548583 6.865745 0.000000 26 O 4.683722 6.932023 2.393912 4.379596 2.856728 27 O 2.432168 2.440144 3.732241 2.482886 7.396804 28 O 2.404420 4.634524 2.477547 2.419585 5.166646 29 P 3.384520 1.454398 4.824984 3.223713 8.806901 30 P 3.884733 5.642078 1.457105 3.275836 4.245999 31 P 1.481730 3.322663 3.229054 1.455442 6.592534 32 H 13.406677 15.984931 10.784612 13.210408 6.356829 33 H 9.032410 11.186558 5.253836 7.934438 2.767168 34 H 4.197558 7.176033 3.604259 4.324996 3.353910 35 H 5.197771 7.810927 2.846022 4.455536 2.671253 36 H 6.294133 9.028553 4.956028 6.568422 2.051574 37 H 6.581154 9.650849 5.324724 6.357689 3.062638 38 H 8.532604 11.366175 6.169664 7.946934 2.771680 39 H 8.810225 11.458785 6.564844 8.724906 2.052509 40 H 14.876916 16.998628 11.139584 13.978510 7.723562 41 H 13.754752 15.740063 9.807319 12.686039 6.831064 42 H 6.286645 9.495754 6.228063 6.865351 3.873455 43 H 10.205616 13.141728 8.116848 9.940980 3.927207 44 H 5.069076 3.242287 5.085724 4.731047 8.958189 45 H 4.782040 2.644138 5.522523 3.742820 9.931774 46 H 5.436201 6.240881 2.578554 4.831100 4.979686 47 H 0.908562 4.050217 4.864578 2.555344 7.283628 26 27 28 29 30 26 O 0.000000 27 O 4.549766 0.000000 28 O 2.393984 2.401333 0.000000 29 P 5.977738 1.494793 3.862698 0.000000 30 P 1.491766 3.219952 1.501191 4.576643 0.000000 31 P 3.856140 1.494886 1.496785 2.725062 2.737317 32 H 9.092293 13.611658 11.416721 15.032518 10.494620 33 H 4.749688 8.825230 6.854974 10.047980 5.683392 34 H 2.024540 5.105813 2.721666 6.551360 2.879563 35 H 2.023343 5.604117 3.349144 6.947417 2.840052 36 H 2.645560 6.802117 4.522141 8.291067 4.093903 37 H 3.963546 7.624439 5.261566 9.013816 5.101996 38 H 4.980663 9.162413 6.835240 10.530285 6.220276 39 H 4.623358 9.128678 6.867336 10.582465 6.090126 40 H 10.296732 14.572929 12.629571 15.802732 11.383509 41 H 9.220060 13.335648 11.482741 14.505727 10.187976 42 H 4.284145 7.610584 5.306553 9.062008 5.478788 43 H 6.534072 10.915743 8.539477 12.348689 7.937760 44 H 6.246394 2.690088 4.710187 2.098837 4.848075 45 H 7.255240 3.275248 5.273994 2.095134 5.797167 46 H 2.831525 3.924132 3.282031 4.965358 2.088377 47 H 4.899722 3.267731 2.821255 4.170752 4.284537 31 32 33 34 35 31 P 0.000000 32 H 12.881472 0.000000 33 H 8.080888 6.419260 0.000000 34 H 3.934175 9.320754 5.463978 0.000000 35 H 4.506222 8.858428 3.991192 1.777374 0.000000 36 H 5.963195 7.174698 4.808484 2.481856 3.051594 37 H 6.360994 7.845987 4.582885 2.655241 2.485738 38 H 8.046038 6.159273 3.097959 4.475665 3.587645 39 H 8.325659 4.596470 3.816008 4.756137 4.508040 40 H 13.975924 4.488702 6.087353 11.012647 9.877721 41 H 12.767524 5.230109 4.826085 10.054789 8.765741 42 H 6.435063 8.116678 6.209346 2.722415 3.757918 43 H 9.850007 4.393394 4.449623 6.024754 5.549366 44 H 4.129372 14.907955 10.039330 7.376417 7.578610 45 H 4.043368 16.229406 10.705054 7.805371 7.845452 46 H 4.199945 10.664909 6.080538 4.723554 4.498456 47 H 2.089445 13.349158 9.026862 4.045166 5.083713 36 37 38 39 40 36 H 0.000000 37 H 3.022686 0.000000 38 H 3.892702 2.280614 0.000000 39 H 2.629886 3.841395 3.057897 0.000000 40 H 9.391235 9.606968 7.451391 6.975061 0.000000 41 H 8.680177 8.803605 6.693533 6.509631 1.657105 42 H 2.505386 2.238330 4.007656 4.037494 10.729962 43 H 4.652467 3.847851 2.255173 2.801192 6.715916 44 H 8.634704 9.836813 11.043086 10.698625 15.413891 45 H 9.730998 9.999119 11.383118 11.852676 16.541604 46 H 5.104121 6.735188 7.394288 6.667631 11.197820 47 H 6.287243 6.207729 8.258445 8.767735 14.894097 41 42 43 44 45 41 H 0.000000 42 H 10.131058 0.000000 43 H 6.465962 4.636986 0.000000 44 H 14.108353 9.914526 12.763771 0.000000 45 H 15.126396 10.416538 13.387232 3.148772 0.000000 46 H 9.981361 7.045277 8.903778 4.303828 6.172894 47 H 13.795165 5.940885 9.935383 5.922220 5.343084 46 47 46 H 0.000000 47 H 6.035049 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.608314 0.066758 -1.322537 2 6 0 -4.100115 -1.249672 1.032705 3 6 0 0.201045 1.083714 0.159908 4 6 0 -6.122393 -1.482450 0.375808 5 6 0 -7.456616 -1.830428 0.086734 6 6 0 -5.596290 -0.346567 -0.242576 7 6 0 -1.192357 1.435575 -0.386235 8 6 0 -1.892109 2.568374 0.408612 9 6 0 -3.298309 2.005278 0.689096 10 6 0 -3.391517 0.791782 -0.256295 11 7 0 -8.039198 -2.901650 0.599072 12 7 0 -8.159927 -1.034293 -0.753139 13 7 0 -6.327727 0.419413 -1.080412 14 7 0 -5.178486 -2.031688 1.169983 15 7 0 -4.314355 -0.223135 0.164721 16 8 0 -1.886256 3.788962 -0.330100 17 8 0 -4.338934 2.954021 0.482762 18 8 0 6.890279 -1.954210 -1.252570 19 8 0 6.700877 -1.560494 1.111645 20 8 0 2.445867 -1.490276 -1.357788 21 8 0 5.005897 2.023889 0.047350 22 8 0 7.714313 0.096073 -0.338433 23 8 0 2.013867 -1.288227 0.982855 24 8 0 4.500373 0.439692 1.743634 25 8 0 -2.052469 0.295405 -0.300354 26 8 0 0.785480 0.082075 -0.548207 27 8 0 5.315692 -0.332138 -0.470922 28 8 0 3.106040 0.576349 -0.229067 29 15 0 6.671120 -0.910448 -0.220367 30 15 0 2.109288 -0.545530 -0.267125 31 15 0 4.502488 0.654147 0.304080 32 1 0 -8.178429 0.651825 -1.960130 33 1 0 -3.209265 -1.423816 1.533582 34 1 0 0.808950 1.995423 0.113086 35 1 0 0.091102 0.797461 1.212468 36 1 0 -1.100237 1.705955 -1.446023 37 1 0 -1.397688 2.782353 1.362806 38 1 0 -3.351568 1.664675 1.729340 39 1 0 -3.659981 1.130213 -1.265650 40 1 0 -8.971242 -3.056103 0.442195 41 1 0 -7.533810 -3.525772 1.119837 42 1 0 -0.939952 4.002342 -0.457147 43 1 0 -5.170560 2.476135 0.671699 44 1 0 6.338563 -2.676116 -1.305235 45 1 0 7.489124 -1.799173 1.491539 46 1 0 2.051194 -2.308619 -1.384918 47 1 0 4.761840 2.707004 0.594411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3405550 0.0390833 0.0364948 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3941.5310415162 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.43648432 A.U. after 12 cycles Convg = 0.9510D-08 -V/T = 2.0054 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.131207680 RMS 0.027229448 Step number 2 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00232 0.00301 0.00977 0.01250 0.01338 Eigenvalues --- 0.01357 0.01840 0.02104 0.02175 0.02233 Eigenvalues --- 0.02237 0.02274 0.02314 0.02353 0.02383 Eigenvalues --- 0.02400 0.02474 0.02880 0.02880 0.03022 Eigenvalues --- 0.03641 0.04204 0.04833 0.05014 0.05052 Eigenvalues --- 0.05230 0.05279 0.05292 0.05335 0.05339 Eigenvalues --- 0.05408 0.05422 0.05481 0.05484 0.05497 Eigenvalues --- 0.05518 0.05840 0.06048 0.06105 0.06288 Eigenvalues --- 0.07796 0.08600 0.10540 0.11663 0.13464 Eigenvalues --- 0.13578 0.13731 0.13862 0.14015 0.14549 Eigenvalues --- 0.14737 0.14780 0.15416 0.15570 0.15572 Eigenvalues --- 0.15619 0.15959 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16026 0.16844 0.18956 0.20176 0.22091 Eigenvalues --- 0.22208 0.22232 0.22282 0.22467 0.22484 Eigenvalues --- 0.22589 0.23255 0.23644 0.24929 0.24998 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25493 0.25857 0.27275 0.28035 0.28485 Eigenvalues --- 0.33891 0.34020 0.34162 0.34193 0.34243 Eigenvalues --- 0.34270 0.38555 0.38677 0.39905 0.40501 Eigenvalues --- 0.41462 0.41661 0.43238 0.43994 0.44279 Eigenvalues --- 0.49450 0.50263 0.51102 0.51119 0.51446 Eigenvalues --- 0.51913 0.53083 0.53257 0.55710 0.56661 Eigenvalues --- 0.56959 0.61318 0.62059 0.64475 0.76820 Eigenvalues --- 0.76854 0.77438 0.80006 0.83868 0.92506 Eigenvalues --- 0.93941 0.94934 0.96523 0.97769 0.98878 Eigenvalues --- 0.98985 0.99210 0.99309 0.99966 1.00323 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.90286 -1.90286 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.347 Iteration 1 RMS(Cart)= 0.07460177 RMS(Int)= 0.00187387 Iteration 2 RMS(Cart)= 0.00622650 RMS(Int)= 0.00054871 Iteration 3 RMS(Cart)= 0.00001538 RMS(Int)= 0.00054868 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00054868 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56391 -0.00968 -0.00417 -0.00464 -0.00874 2.55517 R2 2.55141 -0.01832 -0.00912 -0.00330 -0.01233 2.53908 R3 1.95827 0.03821 0.01913 0.00914 0.02827 1.98654 R4 2.53060 -0.02079 -0.00884 -0.00841 -0.01726 2.51334 R5 2.57244 0.02411 0.01152 0.00383 0.01534 2.58778 R6 1.95914 0.03505 0.01776 0.00769 0.02545 1.98459 R7 2.90529 -0.00847 -0.00364 -0.00889 -0.01254 2.89276 R8 2.56771 0.04798 0.02238 0.00915 0.03154 2.59925 R9 2.07264 0.00292 0.00169 0.00018 0.00187 2.07451 R10 2.07174 0.00127 0.00077 -0.00009 0.00068 2.07242 R11 2.66230 0.00312 0.00191 0.00056 0.00238 2.66468 R12 2.63846 0.00330 0.00214 0.00117 0.00327 2.64173 R13 2.55172 0.02827 0.01317 0.00513 0.01829 2.57001 R14 2.49945 0.03221 0.01556 0.00207 0.01763 2.51708 R15 2.55907 -0.01553 -0.00765 -0.00236 -0.01004 2.54903 R16 2.55197 -0.01945 -0.00963 -0.00260 -0.01220 2.53977 R17 2.55252 0.02102 0.00927 0.00687 0.01615 2.56867 R18 2.93040 0.00161 0.00079 0.00164 0.00242 2.93281 R19 2.70380 0.00135 0.00047 -0.00076 -0.00033 2.70347 R20 2.07418 0.00162 0.00080 0.00079 0.00159 2.07577 R21 2.91113 -0.00274 -0.00154 0.00260 0.00108 2.91221 R22 2.69613 -0.00085 0.00001 -0.00209 -0.00209 2.69405 R23 2.07072 0.00272 0.00129 0.00160 0.00288 2.07360 R24 2.91228 0.00009 0.00002 0.00152 0.00155 2.91383 R25 2.68952 -0.00636 -0.00263 -0.00418 -0.00681 2.68271 R26 2.07091 0.00246 0.00113 0.00163 0.00276 2.07367 R27 2.71157 0.00401 0.00185 0.00193 0.00378 2.71534 R28 2.69998 -0.00331 -0.00157 -0.00312 -0.00468 2.69530 R29 2.07475 -0.00037 -0.00026 0.00019 -0.00007 2.07468 R30 1.80977 0.05447 0.02843 -0.00174 0.02669 1.83646 R31 1.80876 0.05492 0.02868 -0.00190 0.02678 1.83554 R32 1.84881 -0.00803 -0.00377 -0.00204 -0.00581 1.84300 R33 1.84737 -0.00565 -0.00261 -0.00157 -0.00418 1.84319 R34 2.80477 0.12254 0.05409 -0.00358 0.05050 2.85527 R35 1.71987 0.07223 0.03723 -0.00806 0.02917 1.74904 R36 2.80145 0.11267 0.04843 0.00038 0.04881 2.85026 R37 1.71395 0.07111 0.03649 -0.00780 0.02869 1.74264 R38 2.79997 0.11383 0.04896 0.00004 0.04900 2.84897 R39 1.71767 0.06927 0.03553 -0.00724 0.02830 1.74596 R40 2.80006 0.11053 0.04778 -0.00033 0.04745 2.84752 R41 1.71693 0.06893 0.03521 -0.00681 0.02840 1.74533 R42 2.74841 0.03389 0.01672 -0.00511 0.01160 2.76002 R43 2.75353 0.03679 0.01764 -0.00425 0.01340 2.76692 R44 2.75039 0.03085 0.01497 -0.00394 0.01103 2.76141 R45 2.81903 0.10530 0.04663 -0.00069 0.04594 2.86497 R46 2.82475 0.13121 0.05821 -0.00273 0.05548 2.88023 R47 2.82492 0.11209 0.05016 -0.00193 0.04822 2.87315 R48 2.83684 0.11669 0.05273 -0.00233 0.05041 2.88725 R49 2.82851 0.13093 0.05928 -0.00529 0.05399 2.88250 A1 2.12037 0.03658 0.01842 0.02988 0.04843 2.16881 A2 2.08601 -0.01903 -0.00941 -0.01772 -0.02719 2.05881 A3 2.07680 -0.01755 -0.00901 -0.01216 -0.02124 2.05557 A4 1.95951 0.00509 0.00204 0.00586 0.00784 1.96736 A5 2.14640 0.00267 0.00117 0.00908 0.01027 2.15667 A6 2.17725 -0.00776 -0.00320 -0.01495 -0.01813 2.15913 A7 1.95348 -0.00598 -0.00220 -0.01279 -0.01498 1.93850 A8 1.87227 0.00183 0.00031 0.00899 0.00923 1.88150 A9 1.88591 0.00409 0.00170 0.01048 0.01211 1.89802 A10 1.93063 0.00157 0.00094 -0.00431 -0.00335 1.92729 A11 1.92943 -0.00006 -0.00013 -0.00431 -0.00439 1.92505 A12 1.88979 -0.00125 -0.00054 0.00309 0.00243 1.89222 A13 2.05660 -0.01044 -0.00493 -0.00684 -0.01192 2.04468 A14 2.32160 -0.00213 -0.00163 -0.00145 -0.00299 2.31861 A15 1.90498 0.01258 0.00656 0.00830 0.01491 1.91989 A16 2.13851 0.00035 0.00045 -0.00263 -0.00211 2.13640 A17 2.06451 -0.00063 -0.00056 0.00330 0.00261 2.06712 A18 2.08016 0.00028 0.00011 -0.00066 -0.00049 2.07967 A19 2.13192 0.02271 0.01129 0.01852 0.02973 2.16166 A20 1.87382 -0.01606 -0.00819 -0.00825 -0.01649 1.85733 A21 2.27744 -0.00665 -0.00309 -0.01027 -0.01339 2.26405 A22 1.97587 -0.00028 -0.00003 -0.00217 -0.00221 1.97365 A23 1.91892 -0.00358 -0.00198 -0.00545 -0.00739 1.91153 A24 1.90002 0.00334 0.00162 0.00598 0.00754 1.90756 A25 1.85469 0.00435 0.00228 0.00642 0.00869 1.86338 A26 1.93140 -0.00424 -0.00211 -0.01557 -0.01766 1.91374 A27 1.88043 0.00035 0.00017 0.01141 0.01162 1.89205 A28 1.81132 -0.00293 -0.00147 -0.00312 -0.00463 1.80669 A29 1.93662 0.00666 0.00328 0.00548 0.00852 1.94514 A30 1.96643 -0.00302 -0.00143 -0.00857 -0.01009 1.95634 A31 1.99405 -0.00681 -0.00329 -0.02372 -0.02693 1.96712 A32 1.90149 0.00178 0.00083 0.00280 0.00368 1.90517 A33 1.85663 0.00386 0.00186 0.02524 0.02717 1.88379 A34 1.80425 -0.00048 -0.00028 0.00028 0.00001 1.80426 A35 1.97944 -0.00350 -0.00169 -0.01352 -0.01522 1.96422 A36 1.90795 -0.00100 -0.00048 -0.00426 -0.00473 1.90322 A37 1.97332 0.00350 0.00172 0.00241 0.00409 1.97741 A38 1.91201 -0.00327 -0.00155 -0.00991 -0.01156 1.90046 A39 1.88522 0.00428 0.00207 0.02317 0.02527 1.91049 A40 1.99967 0.00371 0.00173 0.00011 0.00184 2.00151 A41 1.80883 0.00413 0.00213 0.00554 0.00759 1.81643 A42 1.91350 -0.00278 -0.00135 -0.00300 -0.00454 1.90896 A43 1.94558 -0.00925 -0.00463 -0.02177 -0.02638 1.91920 A44 1.90764 -0.00080 -0.00032 -0.00812 -0.00833 1.89931 A45 1.88379 0.00536 0.00261 0.03010 0.03267 1.91646 A46 2.08959 -0.00113 -0.00051 -0.00226 -0.00277 2.08683 A47 2.10167 0.00021 0.00012 0.00019 0.00030 2.10198 A48 2.09189 0.00092 0.00039 0.00207 0.00246 2.09436 A49 2.12495 -0.01422 -0.00712 -0.01473 -0.02184 2.10312 A50 2.06784 -0.03399 -0.01709 -0.03011 -0.04703 2.02081 A51 1.83909 -0.00545 -0.00299 -0.00598 -0.00905 1.83004 A52 1.84702 0.00388 0.00260 0.00052 0.00310 1.85011 A53 2.23858 -0.00278 -0.00159 -0.00181 -0.00339 2.23519 A54 2.19758 -0.00110 -0.00102 0.00128 0.00028 2.19785 A55 1.83153 0.00639 0.00304 0.01129 0.01433 1.84587 A56 1.84223 0.00610 0.00294 0.01038 0.01332 1.85555 A57 2.10429 0.00521 0.00548 -0.01942 -0.01394 2.09034 A58 2.10503 -0.00685 -0.00070 -0.03650 -0.03719 2.06784 A59 2.09139 -0.01036 -0.00260 -0.04049 -0.04308 2.04831 A60 2.09376 -0.00771 -0.00119 -0.03718 -0.03837 2.05539 A61 1.86335 -0.00639 -0.00333 -0.00085 -0.00420 1.85915 A62 2.20636 0.00139 0.00364 -0.01784 -0.01420 2.19216 A63 2.29378 0.02237 0.01538 -0.00904 0.00634 2.30012 A64 2.30143 0.03046 0.02094 -0.01233 0.00861 2.31004 A65 1.88972 0.00250 0.00151 -0.00858 -0.00931 1.88041 A66 1.90108 0.01118 0.00572 0.02592 0.03139 1.93247 A67 1.86439 -0.01421 -0.00675 -0.03113 -0.03922 1.82517 A68 1.94121 0.01823 0.00874 0.03582 0.04453 1.98574 A69 1.91607 -0.02764 -0.01286 -0.04788 -0.06170 1.85437 A70 1.94878 0.00887 0.00338 0.02293 0.02702 1.97579 A71 1.89794 0.02267 0.01084 0.04265 0.05389 1.95183 A72 1.90831 -0.01401 -0.00636 -0.03052 -0.03951 1.86879 A73 1.92233 -0.02908 -0.01485 -0.04398 -0.06081 1.86152 A74 1.89438 0.02096 0.01015 0.04357 0.05384 1.94822 A75 1.98521 0.00750 0.00399 0.01586 0.02054 2.00575 A76 1.85416 -0.00910 -0.00390 -0.03015 -0.03666 1.81749 A77 1.88397 0.02778 0.01347 0.05062 0.06435 1.94832 A78 1.91268 -0.02300 -0.01123 -0.03837 -0.05168 1.86100 A79 1.87895 -0.01177 -0.00521 -0.02910 -0.03693 1.84203 A80 2.00022 0.00623 0.00246 0.02135 0.02449 2.02471 A81 1.92122 0.01663 0.00864 0.02861 0.03749 1.95871 A82 1.86353 -0.01780 -0.00867 -0.03769 -0.04857 1.81496 D1 0.00293 0.00032 0.00017 0.00296 0.00309 0.00602 D2 -3.14133 0.00038 0.00019 0.00497 0.00511 -3.13622 D3 -0.00845 0.00018 0.00008 0.00419 0.00422 -0.00422 D4 3.13580 0.00014 0.00006 0.00220 0.00222 3.13801 D5 -0.01172 0.00051 0.00027 0.00632 0.00656 -0.00515 D6 3.13594 0.00060 0.00029 0.00762 0.00787 -3.13938 D7 0.02337 -0.00094 -0.00047 -0.01418 -0.01472 0.00865 D8 -3.11364 -0.00078 -0.00040 -0.01096 -0.01141 -3.12504 D9 -3.12441 -0.00099 -0.00048 -0.01541 -0.01592 -3.14033 D10 0.02177 -0.00084 -0.00041 -0.01219 -0.01260 0.00917 D11 3.13299 0.00212 0.00101 0.05879 0.05980 -3.09040 D12 1.06176 -0.00075 -0.00051 0.05581 0.05530 1.11706 D13 -0.99441 -0.00108 -0.00053 0.04162 0.04106 -0.95335 D14 -1.02941 0.00163 0.00103 0.05158 0.05256 -0.97685 D15 -3.10065 -0.00124 -0.00049 0.04860 0.04807 -3.05258 D16 1.12637 -0.00157 -0.00051 0.03441 0.03383 1.16020 D17 1.00456 0.00321 0.00142 0.06520 0.06668 1.07125 D18 -1.06667 0.00035 -0.00010 0.06222 0.06219 -1.00448 D19 -3.12284 0.00002 -0.00012 0.04804 0.04795 -3.07489 D20 -3.09857 -0.00021 -0.00018 0.00527 0.00508 -3.09349 D21 1.09780 0.00036 0.00025 0.00527 0.00549 1.10329 D22 -0.99528 0.00094 0.00041 0.00701 0.00745 -0.98783 D23 3.11714 0.00049 0.00023 0.00654 0.00682 3.12396 D24 -0.01983 0.00012 0.00005 0.00175 0.00186 -0.01796 D25 -0.02938 0.00065 0.00032 0.00965 0.00998 -0.01940 D26 3.11683 0.00029 0.00014 0.00485 0.00503 3.12186 D27 0.01492 0.00043 0.00022 0.00535 0.00578 0.02069 D28 -3.12667 -0.00084 -0.00042 -0.01038 -0.01081 -3.13748 D29 -3.12286 0.00033 0.00016 0.00296 0.00334 -3.11952 D30 0.01874 -0.00094 -0.00048 -0.01277 -0.01324 0.00550 D31 -3.14141 0.00006 0.00002 0.00106 0.00118 -3.14023 D32 -0.00443 0.00017 0.00008 0.00393 0.00412 -0.00031 D33 3.04134 0.00150 0.00073 0.01681 0.01755 3.05888 D34 -0.10787 0.00149 0.00072 0.01665 0.01739 -0.09048 D35 -0.10492 0.00187 0.00091 0.02165 0.02255 -0.08237 D36 3.02907 0.00186 0.00091 0.02149 0.02238 3.05145 D37 0.01155 -0.00028 -0.00014 -0.00568 -0.00580 0.00575 D38 -3.12558 -0.00063 -0.00032 -0.01030 -0.01058 -3.13617 D39 -0.00082 -0.00070 -0.00034 -0.00842 -0.00882 -0.00964 D40 3.14076 0.00089 0.00046 0.01132 0.01186 -3.13056 D41 -0.02475 0.00133 0.00067 0.01600 0.01654 -0.00821 D42 3.11240 0.00117 0.00060 0.01287 0.01330 3.12570 D43 3.11686 -0.00009 -0.00005 -0.00151 -0.00137 3.11549 D44 -0.02919 -0.00024 -0.00012 -0.00464 -0.00460 -0.03379 D45 -2.28563 0.00058 0.00036 0.01022 0.01057 -2.27506 D46 1.84819 0.00694 0.00343 0.03765 0.04112 1.88931 D47 -0.23148 -0.00055 -0.00025 0.00743 0.00726 -0.22422 D48 -0.17760 -0.00110 -0.00057 0.00649 0.00592 -0.17168 D49 -2.32697 0.00526 0.00250 0.03392 0.03646 -2.29050 D50 1.87655 -0.00223 -0.00118 0.00370 0.00261 1.87916 D51 1.85912 -0.00040 -0.00015 0.01564 0.01541 1.87453 D52 -0.29024 0.00596 0.00292 0.04307 0.04595 -0.24429 D53 -2.36991 -0.00153 -0.00076 0.01285 0.01210 -2.35781 D54 2.71548 0.00087 0.00050 -0.01276 -0.01223 2.70325 D55 0.57116 0.00059 0.00027 -0.01095 -0.01060 0.56056 D56 -1.49943 0.00308 0.00144 -0.00194 -0.00051 -1.49994 D57 -0.24141 0.00021 0.00010 -0.00022 -0.00016 -0.24157 D58 -2.38474 -0.00179 -0.00087 0.00423 0.00329 -2.38145 D59 1.79373 -0.00423 -0.00204 -0.01333 -0.01544 1.77828 D60 1.86976 0.00265 0.00132 -0.00877 -0.00737 1.86239 D61 -0.27357 0.00064 0.00034 -0.00432 -0.00392 -0.27749 D62 -2.37829 -0.00179 -0.00083 -0.02189 -0.02265 -2.40094 D63 -2.34014 0.00444 0.00216 0.01008 0.01229 -2.32785 D64 1.79971 0.00244 0.00119 0.01453 0.01574 1.81545 D65 -0.30500 0.00000 0.00002 -0.00303 -0.00300 -0.30800 D66 -1.06656 -0.00290 -0.00144 -0.02730 -0.02889 -1.09545 D67 -3.10675 0.00066 0.00030 -0.01153 -0.01132 -3.11807 D68 1.07792 -0.00014 -0.00004 -0.01823 -0.01802 1.05989 D69 2.70784 -0.00349 -0.00176 -0.02750 -0.02924 2.67860 D70 0.58415 0.00301 0.00152 -0.00444 -0.00287 0.58128 D71 -1.42337 -0.00402 -0.00197 -0.04047 -0.04238 -1.46575 D72 -1.42796 -0.00613 -0.00305 -0.04250 -0.04555 -1.47350 D73 2.73154 0.00038 0.00023 -0.01943 -0.01918 2.71236 D74 0.72402 -0.00665 -0.00326 -0.05546 -0.05869 0.66533 D75 0.67557 -0.00066 -0.00037 -0.01837 -0.01879 0.65678 D76 -1.44812 0.00585 0.00290 0.00469 0.00758 -1.44054 D77 2.82755 -0.00118 -0.00059 -0.03133 -0.03193 2.79561 D78 3.12046 -0.00107 -0.00056 -0.02688 -0.02737 3.09308 D79 1.07351 -0.00047 -0.00022 -0.01946 -0.01962 1.05389 D80 -1.04521 -0.00157 -0.00080 -0.02465 -0.02558 -1.07079 D81 -1.48050 -0.00166 -0.00082 -0.01810 -0.01898 -1.49948 D82 1.66655 -0.00148 -0.00075 -0.01427 -0.01505 1.65149 D83 0.56660 -0.00044 -0.00020 -0.02648 -0.02671 0.53989 D84 -2.56954 -0.00027 -0.00013 -0.02265 -0.02278 -2.59232 D85 2.64757 -0.00006 -0.00005 -0.00790 -0.00790 2.63967 D86 -0.48857 0.00012 0.00003 -0.00407 -0.00397 -0.49254 D87 -0.72738 -0.00072 -0.00034 0.01070 0.01025 -0.71713 D88 -2.88688 -0.00270 -0.00123 0.01911 0.01776 -2.86911 D89 1.30121 0.00040 0.00026 0.02289 0.02349 1.32469 D90 0.99805 -0.02326 -0.01115 -0.04288 -0.05381 0.94425 D91 3.11127 0.00695 0.00358 0.01074 0.01462 3.12589 D92 -1.06451 0.01553 0.00692 0.03451 0.04091 -1.02360 D93 1.34653 0.02105 0.01025 0.04829 0.05817 1.40471 D94 -0.74165 -0.00524 -0.00281 0.00034 -0.00307 -0.74471 D95 -2.90732 -0.00960 -0.00416 -0.01987 -0.02305 -2.93037 D96 0.71269 0.00729 0.00346 0.01055 0.01439 0.72708 D97 -1.35300 -0.02311 -0.01140 -0.04925 -0.05919 -1.41219 D98 2.89898 0.01275 0.00608 0.03026 0.03451 2.93348 D99 -0.68358 -0.00338 -0.00196 0.00517 0.00295 -0.68063 D100 -2.87281 -0.01470 -0.00682 -0.03021 -0.03557 -2.90838 D101 1.38987 0.02491 0.01263 0.05055 0.06199 1.45186 D102 -3.03189 0.02444 0.01196 0.04172 0.05269 -2.97920 D103 1.18338 -0.00703 -0.00333 -0.01751 -0.02092 1.16246 D104 -0.95784 -0.02243 -0.01148 -0.04326 -0.05365 -1.01149 D105 3.03120 -0.00881 -0.00400 -0.02381 -0.02638 3.00482 D106 0.98596 0.01067 0.00506 0.02889 0.03252 1.01847 D107 -1.17530 0.00096 0.00069 0.00133 0.00203 -1.17327 D108 1.36667 0.01925 0.00913 0.04238 0.04993 1.41660 D109 -0.75404 -0.00391 -0.00171 -0.00948 -0.01123 -0.76528 D110 -2.88623 -0.01612 -0.00800 -0.03216 -0.03855 -2.92478 D111 -1.35987 -0.01793 -0.00864 -0.04205 -0.04915 -1.40902 D112 0.77574 -0.00492 -0.00277 -0.00823 -0.01106 0.76469 D113 2.85850 0.01930 0.00947 0.03475 0.04273 2.90123 D114 3.13025 -0.02937 -0.01496 -0.05486 -0.06868 3.06157 D115 -1.10351 0.00622 0.00284 0.00465 0.00769 -1.09582 D116 1.07762 0.01259 0.00563 0.02407 0.02836 1.10599 Item Value Threshold Converged? Maximum Force 0.131208 0.002500 NO RMS Force 0.027229 0.001667 NO Maximum Displacement 0.272630 0.010000 NO RMS Displacement 0.074897 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.394666 0.000000 3 C 7.980668 4.896085 0.000000 4 C 2.707665 2.132096 6.769409 0.000000 5 C 2.345025 3.529082 8.144129 1.410090 0.000000 6 C 2.276533 2.179281 5.961029 1.397945 2.396192 7 C 6.619832 4.167272 1.530782 5.756005 7.066037 8 C 6.464812 4.447121 2.571914 5.845822 7.091861 9 C 5.103583 3.386146 3.643123 4.491425 5.677926 10 C 4.389009 2.523172 3.610554 3.608199 4.849737 11 N 3.553172 4.289570 9.108345 2.403267 1.331984 12 N 1.352135 4.434694 8.644410 2.370517 1.348891 13 N 1.343622 3.501366 6.659823 2.419473 2.793689 14 N 4.044928 1.330001 6.215757 1.359988 2.538925 15 N 3.593075 1.369397 4.658659 2.208169 3.525594 16 O 6.882257 5.652946 3.472930 6.779029 7.906760 17 O 4.720640 4.296722 4.897801 4.818040 5.755070 18 O 14.564308 11.211590 7.458841 13.082901 14.375225 19 O 14.648765 10.874247 7.139057 12.909752 14.265356 20 O 10.207741 7.006208 3.758098 8.788682 10.070605 21 O 12.807268 9.700188 4.917420 11.646615 13.024952 22 O 15.392796 12.040090 7.681603 14.011199 15.369635 23 O 10.016260 6.121846 3.170720 8.172522 9.540780 24 O 12.599438 8.886752 4.747493 10.977589 12.382261 25 O 5.628199 2.853568 2.419427 4.464572 5.799315 26 O 8.420686 5.266991 1.375464 7.120807 8.472159 27 O 12.952240 9.575690 5.360693 11.530118 12.883350 28 O 10.774399 7.498730 2.987157 9.448828 10.822003 29 P 14.393058 10.914243 6.847296 12.884326 14.230758 30 P 9.796741 6.346266 2.572602 8.290653 9.648216 31 P 12.257943 8.845595 4.370133 10.852871 12.239439 32 H 1.051233 5.390106 8.649384 3.758773 3.281821 33 H 5.432586 1.050199 4.330730 3.146245 4.517941 34 H 8.738075 5.878792 1.097785 7.703839 9.063496 35 H 8.065188 4.554912 1.096677 6.567871 7.971900 36 H 6.745046 4.867806 2.158963 6.228173 7.454398 37 H 7.264925 4.848479 2.608254 6.414671 7.694843 38 H 5.410496 3.093167 3.898705 4.371916 5.593730 39 H 4.073741 3.339483 4.137874 3.944491 5.000487 40 H 3.838796 5.239378 10.028134 3.275361 1.999009 41 H 4.344322 4.113568 8.987072 2.605314 2.007086 42 H 7.785137 6.304300 3.253841 7.583621 8.757579 43 H 3.930967 3.978573 5.559237 4.134166 4.946701 44 H 14.093677 10.704568 7.265749 12.542555 13.809910 45 H 15.536672 11.708576 8.031708 13.752377 15.105141 46 H 9.982499 6.743552 4.187334 8.460165 9.699692 47 H 12.768857 9.696029 4.889876 11.644402 13.027649 6 7 8 9 10 6 C 0.000000 7 C 4.754340 0.000000 8 C 4.766752 1.551977 0.000000 9 C 3.421649 2.429299 1.541074 0.000000 10 C 2.490864 2.289427 2.419081 1.541934 0.000000 11 N 3.638278 8.150097 8.222927 6.817547 6.005067 12 N 2.691079 7.403353 7.323432 5.900443 5.132354 13 N 1.343988 5.281764 5.145245 3.828975 3.064246 14 N 2.259297 5.468538 5.689585 4.483928 3.636997 15 N 1.359283 3.559875 3.701004 2.508459 1.436898 16 O 5.548688 2.461528 1.425628 2.470536 3.332797 17 O 3.638719 3.585649 2.463256 1.419627 2.474750 18 O 12.590554 8.733600 9.957315 11.065255 10.634186 19 O 12.509716 8.608709 9.617885 10.713536 10.521117 20 O 8.253062 4.766769 6.199083 7.058192 6.395687 21 O 10.858280 6.212466 6.890479 8.306857 8.471541 22 O 13.390211 9.043279 9.988947 11.290848 11.183613 23 O 7.821162 4.498863 5.614997 6.358935 6.003965 24 O 10.448186 6.267641 6.977985 8.153741 8.277885 25 O 3.596092 1.430616 2.395008 2.341249 1.426293 26 O 6.407570 2.397703 3.779201 4.688980 4.249695 27 O 10.930667 6.724657 7.798333 9.002611 8.783288 28 O 8.753514 4.375945 5.400619 6.619205 6.498767 29 P 12.350713 8.232966 9.297722 10.489389 10.258533 30 P 7.722960 3.868376 5.135858 6.081467 5.681892 31 P 10.203465 5.809179 6.684648 7.952522 7.948328 32 H 3.229255 7.220039 6.991984 5.692655 5.075917 33 H 3.188769 3.917294 4.323788 3.546405 2.849878 34 H 6.812116 2.139147 2.754183 4.119784 4.370136 35 H 5.924553 2.150619 2.811593 3.641191 3.753465 36 H 5.112770 1.098451 2.182135 3.073736 2.742266 37 H 5.475684 2.212139 1.097301 2.165384 3.249403 38 H 3.583339 3.018941 2.163970 1.097339 2.162683 39 H 2.641410 2.668385 2.848615 2.169359 1.097875 40 H 4.394520 9.021597 9.048055 7.612126 6.832436 41 H 3.978545 8.169477 8.322206 6.974693 6.149199 42 H 6.380216 2.612517 1.933614 3.285289 4.040114 43 H 3.029656 4.236671 3.283644 1.935113 2.622517 44 H 12.118791 8.505117 9.800565 10.811975 10.279752 45 H 13.384279 9.511679 10.493514 11.587939 11.415460 46 H 8.039159 5.059518 6.542479 7.226218 6.407238 47 H 10.829280 6.150026 6.626617 8.075111 8.406612 11 12 13 14 15 11 N 0.000000 12 N 2.311792 0.000000 13 N 4.124855 2.383118 0.000000 14 N 3.051500 3.691911 3.542969 0.000000 15 N 4.611101 4.030677 2.447211 2.247465 0.000000 16 O 9.123836 7.918277 5.604979 6.832432 4.697100 17 O 6.967073 5.684805 3.580285 5.152805 3.222133 18 O 15.055503 15.043400 13.366905 12.272448 11.381862 19 O 14.882881 15.054141 13.419772 11.947593 11.208466 20 O 10.827094 10.692323 9.025154 8.086330 7.084601 21 O 13.938933 13.526381 11.477651 10.985264 9.567891 22 O 16.146105 15.986500 14.113038 13.219571 12.109079 23 O 10.185756 10.356053 8.819690 7.215067 6.518747 24 O 13.118191 13.101643 11.311891 10.080859 9.096705 25 O 6.828202 6.256416 4.338056 4.127276 2.344854 26 O 9.372065 9.019410 7.144949 6.513549 5.146792 27 O 13.659855 13.512651 11.686708 10.748974 9.655986 28 O 11.685294 11.394029 9.476072 8.747730 7.459135 29 P 14.947884 14.907382 13.143640 12.044516 11.076308 30 P 10.437450 10.301694 8.550284 7.527778 6.445722 31 P 13.059981 12.854959 10.956254 10.078775 8.887378 32 H 4.376189 2.065500 2.055927 5.094696 4.478521 33 H 5.152817 5.476905 4.478516 2.101535 2.138791 34 H 10.070625 9.488819 7.398848 7.207427 5.543651 35 H 8.841114 8.602010 6.778093 5.850430 4.572603 36 H 8.599540 7.644468 5.426153 6.106269 4.080932 37 H 8.745892 8.032053 5.974925 6.093895 4.346274 38 H 6.601828 6.002254 4.234865 4.144260 2.621273 39 H 6.246655 5.022625 2.752657 4.273246 2.070739 40 H 0.971813 2.492357 4.660280 4.018083 5.472358 41 H 0.971326 3.195365 4.712540 2.791471 4.715993 42 H 9.957320 8.812055 6.490847 7.541901 5.439453 43 H 6.146921 4.835645 2.906941 4.620889 2.920664 44 H 14.441011 14.512669 12.932188 11.710575 10.936645 45 H 15.691110 15.919152 14.313211 12.760412 12.081088 46 H 10.379895 10.373646 8.863810 7.724785 6.927474 47 H 13.961858 13.511198 11.429294 10.998185 9.534998 16 17 18 19 20 16 O 0.000000 17 O 2.660549 0.000000 18 O 10.438838 12.301106 0.000000 19 O 10.259768 12.007537 2.438576 0.000000 20 O 6.881704 8.317686 4.360180 4.890863 0.000000 21 O 7.078461 9.341484 4.603787 4.156664 4.528017 22 O 10.299754 12.439351 2.444957 2.486821 5.588339 23 O 6.637682 7.748010 5.426002 4.752918 2.461413 24 O 7.615460 9.384814 4.592418 3.079901 4.277095 25 O 3.494705 3.591413 9.227588 9.125482 4.993987 26 O 4.577690 5.954703 6.416944 6.386000 2.431777 27 O 8.263444 10.211993 2.401045 2.425774 3.186375 28 O 5.930571 7.819293 4.646263 4.390577 2.434708 29 P 9.769672 11.715416 1.510946 1.508292 4.403145 30 P 5.925634 7.386546 5.049408 4.906432 1.507609 31 P 7.156133 9.136769 3.901285 3.227526 3.429076 32 H 7.216448 5.097836 15.244934 15.412369 10.904968 33 H 5.656787 4.688952 10.434766 9.965421 6.350142 34 H 3.297303 5.213541 7.343610 6.975973 4.123722 35 H 3.968318 4.986399 7.765042 7.129859 4.201675 36 H 2.476585 3.947929 8.657007 8.815899 4.734210 37 H 2.049352 3.071148 9.868567 9.273626 6.366155 38 H 3.289238 2.063398 11.264897 10.696294 7.332699 39 H 3.322473 2.595602 10.928068 11.030717 6.683465 40 H 9.882063 7.638063 15.981683 15.842960 11.744137 41 H 9.338169 7.295268 14.691256 14.438803 10.550912 42 H 0.975273 3.624183 9.796769 9.631967 6.505732 43 H 3.618447 0.975372 12.942477 12.644344 8.849709 44 H 10.371500 12.081437 0.925552 2.694585 3.917357 45 H 11.135184 12.884189 2.853529 0.922167 5.781244 46 H 7.322930 8.507397 4.747240 5.319902 0.923924 47 H 6.763731 9.051668 5.482645 4.790434 5.156842 21 22 23 24 25 21 O 0.000000 22 O 3.416537 0.000000 23 O 4.658824 6.149663 0.000000 24 O 2.455450 3.950807 3.256255 0.000000 25 O 7.272835 9.838822 4.626938 6.999600 0.000000 26 O 4.685555 6.988456 2.465455 4.497310 2.866162 27 O 2.427618 2.492076 3.793102 2.528907 7.409895 28 O 2.414306 4.701856 2.522597 2.479570 5.174528 29 P 3.417102 1.460538 4.934654 3.309925 8.869544 30 P 3.924591 5.722656 1.464193 3.371047 4.270620 31 P 1.506842 3.405619 3.307328 1.461277 6.637994 32 H 13.393972 16.035511 10.841767 13.337208 6.352101 33 H 8.976167 11.234096 5.220708 7.992402 2.700998 34 H 4.192093 7.237664 3.653173 4.392342 3.348839 35 H 5.281721 7.962414 2.912770 4.618366 2.640073 36 H 6.221354 9.003138 5.012918 6.646839 2.060498 37 H 6.555961 9.718296 5.421696 6.463924 3.067072 38 H 8.529670 11.468233 6.269891 8.082969 2.766649 39 H 8.802203 11.510058 6.663854 8.872499 2.073826 40 H 14.874708 17.092920 11.150551 14.084274 7.719262 41 H 13.734295 15.824477 9.784924 12.760944 6.810038 42 H 6.251076 9.517150 6.358676 6.990126 3.895808 43 H 10.167361 13.194667 8.229469 10.078398 3.932240 44 H 5.050098 3.300426 5.035480 4.762503 8.863865 45 H 4.856693 2.699197 5.592946 3.792883 10.022444 46 H 5.419387 6.249414 2.643545 4.941571 5.025941 47 H 0.923591 4.135444 4.977843 2.629996 7.291900 26 27 28 29 30 26 O 0.000000 27 O 4.549747 0.000000 28 O 2.400873 2.399922 0.000000 29 P 6.017922 1.524154 3.899419 0.000000 30 P 1.516077 3.240010 1.527866 4.631050 0.000000 31 P 3.900160 1.520405 1.525354 2.779040 2.793095 32 H 9.107985 13.624290 11.435598 15.083660 10.525429 33 H 4.667800 8.789791 6.769579 10.088716 5.599217 34 H 2.037390 5.096537 2.716567 6.586604 2.900099 35 H 2.034974 5.660437 3.379601 7.068368 2.853594 36 H 2.623912 6.740608 4.495079 8.259106 4.099699 37 H 3.965859 7.614204 5.238699 9.068570 5.118024 38 H 4.988587 9.184070 6.828068 10.625209 6.242025 39 H 4.651285 9.139923 6.894417 10.632331 6.139166 40 H 10.297882 14.604449 12.626088 15.895559 11.382101 41 H 9.197936 13.350632 11.451794 14.587674 10.157430 42 H 4.316063 7.589389 5.323758 9.077611 5.538829 43 H 6.538560 10.910525 8.529028 12.405087 7.965472 44 H 6.134874 2.670124 4.639337 2.127966 4.754429 45 H 7.300602 3.279592 5.291977 2.109921 5.818536 46 H 2.837219 3.911625 3.283907 4.972982 2.099238 47 H 4.916840 3.276295 2.836405 4.222129 4.336096 31 32 33 34 35 31 P 0.000000 32 H 12.929784 0.000000 33 H 8.046687 6.415113 0.000000 34 H 3.944923 9.336548 5.337577 0.000000 35 H 4.582717 8.815405 3.833863 1.780027 0.000000 36 H 5.957536 7.230564 4.747957 2.504461 3.057348 37 H 6.365606 7.837836 4.548260 2.600597 2.527437 38 H 8.077220 6.105131 3.115435 4.423898 3.575505 39 H 8.382577 4.592130 3.807931 4.792825 4.516524 40 H 14.011881 4.486646 6.118482 10.976672 9.782485 41 H 12.777200 5.237476 4.837123 9.984313 8.636061 42 H 6.463117 8.124635 6.184754 2.794819 3.866622 43 H 9.872914 4.341107 4.543256 5.996752 5.561613 44 H 4.125799 14.799751 9.931666 7.287548 7.538202 45 H 4.063617 16.310836 10.781410 7.851587 7.985263 46 H 4.243175 10.713701 6.101619 4.734334 4.532266 47 H 2.102437 13.343385 8.978987 4.041671 5.182047 36 37 38 39 40 36 H 0.000000 37 H 3.006888 0.000000 38 H 3.881255 2.281564 0.000000 39 H 2.675557 3.859812 3.047575 0.000000 40 H 9.429919 9.592505 7.424202 6.993329 0.000000 41 H 8.696211 8.766411 6.654257 6.524146 1.682789 42 H 2.506618 2.264291 4.006530 4.048475 10.741313 43 H 4.630906 3.857802 2.293170 2.755381 6.772480 44 H 8.456944 9.756381 10.991568 10.588552 15.360193 45 H 9.731837 10.114091 11.540138 11.941109 16.651802 46 H 5.068383 6.765911 7.463495 6.707483 11.287514 47 H 6.229777 6.186056 8.258982 8.771385 14.894101 41 42 43 44 45 41 H 0.000000 42 H 10.126981 0.000000 43 H 6.529969 4.582592 0.000000 44 H 14.051818 9.799014 12.669159 0.000000 45 H 15.220533 10.495729 13.519661 3.173340 0.000000 46 H 10.064515 7.050150 8.950787 4.149621 6.169749 47 H 13.775238 5.914373 9.903719 5.922538 5.444333 46 47 46 H 0.000000 47 H 6.041835 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.607630 0.064889 -1.312845 2 6 0 -4.107274 -1.249232 0.996630 3 6 0 0.161399 1.026004 0.239413 4 6 0 -6.131221 -1.466527 0.362395 5 6 0 -7.472272 -1.808089 0.091709 6 6 0 -5.618626 -0.335943 -0.280469 7 6 0 -1.194853 1.404009 -0.361410 8 6 0 -1.895319 2.562058 0.398131 9 6 0 -3.319169 2.024600 0.640407 10 6 0 -3.402414 0.800994 -0.294161 11 7 0 -8.060144 -2.874585 0.631314 12 7 0 -8.179274 -1.020938 -0.744979 13 7 0 -6.333849 0.441820 -1.111038 14 7 0 -5.176743 -2.023913 1.154773 15 7 0 -4.327761 -0.214171 0.127562 16 8 0 -1.884136 3.767058 -0.363621 17 8 0 -4.319648 2.997927 0.381527 18 8 0 6.824083 -1.893517 -1.409631 19 8 0 6.761830 -1.583436 1.008349 20 8 0 2.486382 -1.453789 -1.363205 21 8 0 4.968502 2.048891 0.076671 22 8 0 7.761327 0.155905 -0.461337 23 8 0 2.012023 -1.417089 1.051788 24 8 0 4.579210 0.413127 1.866073 25 8 0 -2.075413 0.278170 -0.300072 26 8 0 0.773907 0.042696 -0.502100 27 8 0 5.310680 -0.296429 -0.448414 28 8 0 3.088748 0.545517 -0.111113 29 15 0 6.720982 -0.858517 -0.313683 30 15 0 2.098463 -0.616429 -0.171050 31 15 0 4.511830 0.656241 0.426738 32 1 0 -8.196750 0.653142 -1.954708 33 1 0 -3.190999 -1.418319 1.481158 34 1 0 0.782192 1.931106 0.262620 35 1 0 0.007508 0.684913 1.270273 36 1 0 -1.060084 1.681906 -1.415547 37 1 0 -1.419193 2.769024 1.364846 38 1 0 -3.401118 1.683642 1.680207 39 1 0 -3.676216 1.132258 -1.304422 40 1 0 -9.005523 -3.033199 0.471560 41 1 0 -7.548855 -3.495285 1.176099 42 1 0 -0.944036 4.002024 -0.473890 43 1 0 -5.176752 2.552929 0.518272 44 1 0 6.230646 -2.603534 -1.428459 45 1 0 7.581053 -1.845068 1.341237 46 1 0 2.093218 -2.286017 -1.443548 47 1 0 4.724481 2.736719 0.642680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3383203 0.0388625 0.0363484 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3920.0384173959 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.53190849 A.U. after 13 cycles Convg = 0.2445D-08 -V/T = 2.0059 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.095720896 RMS 0.019298610 Step number 3 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00233 0.00301 0.00968 0.01247 0.01337 Eigenvalues --- 0.01355 0.01841 0.02102 0.02176 0.02233 Eigenvalues --- 0.02237 0.02273 0.02316 0.02353 0.02383 Eigenvalues --- 0.02400 0.02474 0.02877 0.02880 0.03039 Eigenvalues --- 0.03693 0.04257 0.04893 0.05068 0.05128 Eigenvalues --- 0.05278 0.05325 0.05336 0.05337 0.05347 Eigenvalues --- 0.05410 0.05421 0.05473 0.05483 0.05497 Eigenvalues --- 0.05518 0.05926 0.06019 0.06037 0.06197 Eigenvalues --- 0.07746 0.08531 0.10413 0.11628 0.13432 Eigenvalues --- 0.13950 0.14251 0.14417 0.14440 0.14701 Eigenvalues --- 0.14847 0.14974 0.15006 0.15227 0.15481 Eigenvalues --- 0.15653 0.15941 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16438 0.16893 0.18973 0.20044 0.21870 Eigenvalues --- 0.21909 0.21982 0.22075 0.22152 0.22238 Eigenvalues --- 0.22255 0.23479 0.23660 0.24838 0.24997 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25070 Eigenvalues --- 0.25657 0.25826 0.27327 0.28036 0.28474 Eigenvalues --- 0.33891 0.34021 0.34162 0.34194 0.34242 Eigenvalues --- 0.34270 0.38559 0.38694 0.39895 0.40480 Eigenvalues --- 0.41417 0.41615 0.43251 0.44013 0.44257 Eigenvalues --- 0.49425 0.50307 0.51091 0.51126 0.51449 Eigenvalues --- 0.51805 0.53186 0.53332 0.55539 0.56072 Eigenvalues --- 0.56836 0.61317 0.62020 0.64422 0.71031 Eigenvalues --- 0.76823 0.76916 0.77447 0.80024 0.92503 Eigenvalues --- 0.93946 0.94872 0.96524 0.97773 0.98879 Eigenvalues --- 0.99008 0.99224 0.99532 0.99976 1.01181 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.699 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.12583 -2.12583 Cosine: 0.699 > 0.500 Length: 1.428 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.10057596 RMS(Int)= 0.00314172 Iteration 2 RMS(Cart)= 0.00809442 RMS(Int)= 0.00130295 Iteration 3 RMS(Cart)= 0.00002879 RMS(Int)= 0.00130290 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00130290 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55517 -0.00690 -0.01206 -0.00199 -0.01394 2.54123 R2 2.53908 -0.00990 -0.01700 0.00875 -0.00805 2.53103 R3 1.98654 0.02597 0.03899 0.00266 0.04165 2.02820 R4 2.51334 -0.01399 -0.02380 -0.00152 -0.02532 2.48802 R5 2.58778 0.01573 0.02116 -0.00045 0.02073 2.60851 R6 1.98459 0.02323 0.03509 -0.00043 0.03466 2.01925 R7 2.89276 -0.00605 -0.01729 -0.00359 -0.02088 2.87188 R8 2.59925 0.03612 0.04349 0.01614 0.05963 2.65889 R9 2.07451 0.00169 0.00258 -0.00169 0.00089 2.07540 R10 2.07242 0.00070 0.00094 -0.00094 -0.00001 2.07241 R11 2.66468 0.00199 0.00329 -0.00089 0.00220 2.66688 R12 2.64173 0.00093 0.00451 -0.00628 -0.00188 2.63985 R13 2.57001 0.01916 0.02522 0.00177 0.02696 2.59697 R14 2.51708 0.02144 0.02432 0.00056 0.02488 2.54196 R15 2.54903 -0.00759 -0.01384 0.01032 -0.00362 2.54542 R16 2.53977 -0.00974 -0.01682 0.01201 -0.00472 2.53505 R17 2.56867 0.01518 0.02228 0.00520 0.02751 2.59618 R18 2.93281 0.00187 0.00333 0.00620 0.00947 2.94228 R19 2.70347 0.00097 -0.00045 0.00134 0.00073 2.70420 R20 2.07577 0.00089 0.00220 -0.00111 0.00109 2.07686 R21 2.91221 -0.00017 0.00149 0.01105 0.01265 2.92485 R22 2.69405 -0.00306 -0.00288 -0.01252 -0.01540 2.67865 R23 2.07360 0.00174 0.00397 -0.00036 0.00362 2.07721 R24 2.91383 0.00031 0.00214 0.00120 0.00342 2.91725 R25 2.68271 -0.00648 -0.00939 -0.01135 -0.02075 2.66196 R26 2.07367 0.00180 0.00380 0.00105 0.00485 2.07852 R27 2.71534 0.00431 0.00521 0.00838 0.01358 2.72893 R28 2.69530 -0.00306 -0.00645 -0.00424 -0.01066 2.68464 R29 2.07468 -0.00012 -0.00009 0.00081 0.00072 2.07540 R30 1.83646 0.03748 0.03680 0.00393 0.04073 1.87720 R31 1.83554 0.03775 0.03694 0.00381 0.04075 1.87629 R32 1.84300 -0.00504 -0.00801 0.00099 -0.00702 1.83598 R33 1.84319 -0.00341 -0.00577 0.00119 -0.00458 1.83861 R34 2.85527 0.08675 0.06965 0.01396 0.08361 2.93889 R35 1.74904 0.05028 0.04023 0.00608 0.04630 1.79534 R36 2.85026 0.08363 0.06731 0.02132 0.08863 2.93888 R37 1.74264 0.05156 0.03957 0.01137 0.05094 1.79358 R38 2.84897 0.08385 0.06758 0.02010 0.08767 2.93664 R39 1.74596 0.05012 0.03903 0.01091 0.04994 1.79590 R40 2.84752 0.08117 0.06544 0.01904 0.08448 2.93200 R41 1.74533 0.04982 0.03917 0.01079 0.04996 1.79529 R42 2.76002 0.01879 0.01600 -0.00719 0.00881 2.76882 R43 2.76692 0.02001 0.01847 -0.00854 0.00994 2.77686 R44 2.76141 0.01643 0.01521 -0.00793 0.00727 2.76869 R45 2.86497 0.07556 0.06336 0.01484 0.07820 2.94317 R46 2.88023 0.09572 0.07652 0.02126 0.09778 2.97802 R47 2.87315 0.08230 0.06651 0.01969 0.08619 2.95934 R48 2.88725 0.08539 0.06952 0.02006 0.08958 2.97682 R49 2.88250 0.09401 0.07445 0.01778 0.09224 2.97474 A1 2.16881 0.02249 0.06679 -0.01634 0.05069 2.21950 A2 2.05881 -0.01192 -0.03750 0.00556 -0.03207 2.02675 A3 2.05557 -0.01057 -0.02929 0.01078 -0.01863 2.03694 A4 1.96736 0.00305 0.01082 -0.00198 0.00855 1.97591 A5 2.15667 0.00256 0.01417 0.00948 0.02340 2.18007 A6 2.15913 -0.00561 -0.02500 -0.00776 -0.03295 2.12618 A7 1.93850 -0.00396 -0.02066 -0.00133 -0.02191 1.91659 A8 1.88150 0.00184 0.01272 0.01013 0.02258 1.90408 A9 1.89802 0.00213 0.01670 -0.00682 0.00965 1.90767 A10 1.92729 0.00055 -0.00461 -0.00970 -0.01412 1.91317 A11 1.92505 0.00042 -0.00605 0.00668 0.00074 1.92579 A12 1.89222 -0.00086 0.00335 0.00115 0.00406 1.89628 A13 2.04468 -0.00706 -0.01643 -0.00163 -0.01838 2.02631 A14 2.31861 -0.00054 -0.00413 0.00863 0.00473 2.32333 A15 1.91989 0.00760 0.02057 -0.00702 0.01360 1.93350 A16 2.13640 0.00005 -0.00291 -0.00164 -0.00440 2.13200 A17 2.06712 -0.00009 0.00360 0.00260 0.00585 2.07297 A18 2.07967 0.00004 -0.00067 -0.00096 -0.00147 2.07820 A19 2.16166 0.01473 0.04101 -0.00300 0.03787 2.19953 A20 1.85733 -0.00987 -0.02274 0.00674 -0.01610 1.84123 A21 2.26405 -0.00487 -0.01846 -0.00351 -0.02200 2.24205 A22 1.97365 0.00054 -0.00305 0.01031 0.00733 1.98098 A23 1.91153 -0.00188 -0.01019 0.00610 -0.00400 1.90753 A24 1.90756 0.00170 0.01040 -0.00594 0.00434 1.91189 A25 1.86338 0.00203 0.01198 -0.00617 0.00558 1.86896 A26 1.91374 -0.00264 -0.02435 0.00241 -0.02187 1.89187 A27 1.89205 0.00021 0.01603 -0.00734 0.00881 1.90086 A28 1.80669 -0.00184 -0.00639 0.00357 -0.00307 1.80362 A29 1.94514 0.00408 0.01175 -0.00409 0.00708 1.95222 A30 1.95634 -0.00190 -0.01391 0.00292 -0.01113 1.94520 A31 1.96712 -0.00414 -0.03713 0.00391 -0.03302 1.93410 A32 1.90517 0.00115 0.00507 0.00494 0.01024 1.91541 A33 1.88379 0.00233 0.03747 -0.01023 0.02740 1.91120 A34 1.80426 -0.00048 0.00002 -0.00194 -0.00202 1.80225 A35 1.96422 -0.00192 -0.02098 0.00674 -0.01427 1.94995 A36 1.90322 -0.00052 -0.00652 0.00710 0.00062 1.90384 A37 1.97741 0.00219 0.00564 -0.00232 0.00324 1.98065 A38 1.90046 -0.00220 -0.01594 -0.00213 -0.01823 1.88222 A39 1.91049 0.00261 0.03485 -0.00686 0.02809 1.93858 A40 2.00151 0.00210 0.00254 -0.00103 0.00159 2.00311 A41 1.81643 0.00257 0.01047 -0.00066 0.00955 1.82598 A42 1.90896 -0.00180 -0.00626 -0.00309 -0.00986 1.89910 A43 1.91920 -0.00531 -0.03638 0.01420 -0.02212 1.89708 A44 1.89931 -0.00045 -0.01148 0.00048 -0.01082 1.88849 A45 1.91646 0.00311 0.04505 -0.01057 0.03448 1.95094 A46 2.08683 -0.00074 -0.00382 0.00001 -0.00380 2.08302 A47 2.10198 0.00006 0.00042 -0.00107 -0.00065 2.10132 A48 2.09436 0.00069 0.00339 0.00104 0.00444 2.09879 A49 2.10312 -0.00866 -0.03011 0.00725 -0.02291 2.08021 A50 2.02081 -0.02140 -0.06486 0.01110 -0.05337 1.96745 A51 1.83004 -0.00284 -0.01249 0.00621 -0.00641 1.82363 A52 1.85011 0.00207 0.00427 -0.00439 -0.00022 1.84989 A53 2.23519 -0.00124 -0.00468 0.00501 0.00026 2.23545 A54 2.19785 -0.00083 0.00038 -0.00041 -0.00012 2.19773 A55 1.84587 0.00449 0.01976 0.00321 0.02298 1.86884 A56 1.85555 0.00398 0.01837 -0.00091 0.01746 1.87301 A57 2.09034 0.00126 -0.01923 -0.03383 -0.05306 2.03729 A58 2.06784 -0.00516 -0.05130 -0.01292 -0.06422 2.00362 A59 2.04831 -0.00704 -0.05942 -0.00689 -0.06631 1.98199 A60 2.05539 -0.00514 -0.05292 -0.00532 -0.05824 1.99715 A61 1.85915 -0.00281 -0.00580 0.01593 0.00984 1.86899 A62 2.19216 -0.00038 -0.01959 -0.01434 -0.03393 2.15823 A63 2.30012 0.01673 0.00874 0.00957 0.01831 2.31843 A64 2.31004 0.02022 0.01188 -0.00777 0.00411 2.31415 A65 1.88041 0.00084 -0.01284 0.00207 -0.01587 1.86454 A66 1.93247 0.00612 0.04329 -0.01443 0.02833 1.96080 A67 1.82517 -0.00840 -0.05409 0.02131 -0.03608 1.78909 A68 1.98574 0.01050 0.06141 -0.02114 0.04052 2.02626 A69 1.85437 -0.01832 -0.08509 0.00722 -0.08005 1.77432 A70 1.97579 0.00683 0.03726 0.00888 0.04757 2.02337 A71 1.95183 0.01380 0.07432 -0.02046 0.05489 2.00673 A72 1.86879 -0.01091 -0.05450 -0.00149 -0.06145 1.80734 A73 1.86152 -0.01863 -0.08386 0.02190 -0.06646 1.79507 A74 1.94822 0.01287 0.07425 -0.01554 0.05902 2.00723 A75 2.00575 0.00484 0.02832 -0.00494 0.02459 2.03034 A76 1.81749 -0.00541 -0.05056 0.02477 -0.03196 1.78554 A77 1.94832 0.01611 0.08875 -0.03335 0.05613 2.00444 A78 1.86100 -0.01586 -0.07128 0.00679 -0.06891 1.79209 A79 1.84203 -0.00824 -0.05092 0.00997 -0.04659 1.79543 A80 2.02471 0.00474 0.03377 0.00254 0.03766 2.06237 A81 1.95871 0.01026 0.05170 -0.01046 0.04170 2.00041 A82 1.81496 -0.01079 -0.06698 0.02969 -0.04245 1.77251 D1 0.00602 0.00019 0.00426 -0.00118 0.00286 0.00888 D2 -3.13622 0.00019 0.00705 -0.00422 0.00261 -3.13361 D3 -0.00422 0.00017 0.00582 0.00588 0.01150 0.00728 D4 3.13801 0.00017 0.00306 0.00892 0.01176 -3.13341 D5 -0.00515 -0.00000 0.00905 -0.02914 -0.02018 -0.02533 D6 -3.13938 0.00048 0.01086 0.00862 0.02047 -3.11891 D7 0.00865 -0.00017 -0.02030 0.04648 0.02628 0.03493 D8 -3.12504 -0.00030 -0.01573 0.01820 0.00255 -3.12249 D9 -3.14033 -0.00062 -0.02195 0.00875 -0.01267 3.13019 D10 0.00917 -0.00075 -0.01738 -0.01953 -0.03641 -0.02724 D11 -3.09040 0.00123 0.08247 -0.07384 0.00859 -3.08181 D12 1.11706 -0.00040 0.07627 -0.07683 -0.00043 1.11662 D13 -0.95335 -0.00055 0.05663 -0.06799 -0.01136 -0.96471 D14 -0.97685 0.00068 0.07249 -0.08007 -0.00785 -0.98470 D15 -3.05258 -0.00094 0.06629 -0.08306 -0.01688 -3.06946 D16 1.16020 -0.00109 0.04665 -0.07422 -0.02780 1.13239 D17 1.07125 0.00182 0.09196 -0.07682 0.01525 1.08650 D18 -1.00448 0.00019 0.08577 -0.07980 0.00623 -0.99825 D19 -3.07489 0.00004 0.06613 -0.07096 -0.00470 -3.07959 D20 -3.09349 0.00029 0.00701 0.01432 0.02141 -3.07208 D21 1.10329 0.00019 0.00757 0.00884 0.01624 1.11953 D22 -0.98783 0.00064 0.01028 0.00933 0.01970 -0.96813 D23 3.12396 0.00035 0.00941 0.00056 0.01010 3.13407 D24 -0.01796 0.00014 0.00257 0.00184 0.00467 -0.01329 D25 -0.01940 0.00030 0.01376 -0.01376 0.00012 -0.01928 D26 3.12186 0.00008 0.00693 -0.01248 -0.00531 3.11655 D27 0.02069 0.00042 0.00796 0.00311 0.01175 0.03244 D28 -3.13748 -0.00038 -0.01491 0.01610 0.00117 -3.13631 D29 -3.11952 0.00047 0.00461 0.01427 0.01955 -3.09998 D30 0.00550 -0.00033 -0.01827 0.02726 0.00896 0.01446 D31 -3.14023 0.00025 0.00163 0.01415 0.01605 -3.12417 D32 -0.00031 0.00019 0.00568 0.00060 0.00644 0.00613 D33 3.05888 0.00124 0.02420 0.01698 0.04125 3.10014 D34 -0.09048 0.00121 0.02398 0.01470 0.03875 -0.05173 D35 -0.08237 0.00146 0.03109 0.01569 0.04670 -0.03567 D36 3.05145 0.00142 0.03087 0.01341 0.04420 3.09565 D37 0.00575 -0.00021 -0.00800 -0.00287 -0.01084 -0.00509 D38 -3.13617 -0.00042 -0.01460 -0.00163 -0.01611 3.13091 D39 -0.00964 -0.00058 -0.01217 -0.00680 -0.01911 -0.02875 D40 -3.13056 0.00040 0.01636 -0.02310 -0.00635 -3.13692 D41 -0.00821 0.00034 0.02281 -0.04279 -0.01997 -0.02818 D42 3.12570 0.00047 0.01835 -0.01526 0.00311 3.12881 D43 3.11549 -0.00027 -0.00188 -0.02875 -0.03012 3.08537 D44 -0.03379 -0.00014 -0.00635 -0.00122 -0.00705 -0.04084 D45 -2.27506 0.00037 0.01458 0.01494 0.02944 -2.24562 D46 1.88931 0.00431 0.05670 0.01024 0.06698 1.95628 D47 -0.22422 -0.00026 0.01001 0.02427 0.03441 -0.18981 D48 -0.17168 -0.00027 0.00817 0.02457 0.03270 -0.13898 D49 -2.29050 0.00366 0.05029 0.01986 0.07024 -2.22026 D50 1.87916 -0.00090 0.00360 0.03390 0.03768 1.91683 D51 1.87453 -0.00027 0.02125 0.01371 0.03476 1.90929 D52 -0.24429 0.00367 0.06337 0.00900 0.07230 -0.17199 D53 -2.35781 -0.00090 0.01669 0.02303 0.03973 -2.31808 D54 2.70325 0.00095 -0.01687 -0.01023 -0.02707 2.67618 D55 0.56056 0.00014 -0.01462 -0.02251 -0.03705 0.52351 D56 -1.49994 0.00204 -0.00070 -0.01822 -0.01891 -1.51885 D57 -0.24157 0.00020 -0.00022 -0.01358 -0.01389 -0.25546 D58 -2.38145 -0.00109 0.00454 -0.01319 -0.00884 -2.39029 D59 1.77828 -0.00277 -0.02130 -0.01392 -0.03540 1.74288 D60 1.86239 0.00178 -0.01016 -0.01420 -0.02413 1.83827 D61 -0.27749 0.00048 -0.00540 -0.01382 -0.01907 -0.29656 D62 -2.40094 -0.00119 -0.03124 -0.01455 -0.04563 -2.44657 D63 -2.32785 0.00284 0.01695 -0.02121 -0.00415 -2.33200 D64 1.81545 0.00155 0.02170 -0.02082 0.00091 1.81636 D65 -0.30800 -0.00013 -0.00414 -0.02155 -0.02566 -0.33366 D66 -1.09545 -0.00209 -0.03985 -0.02412 -0.06434 -1.15979 D67 -3.11807 0.00020 -0.01561 -0.02843 -0.04423 3.12089 D68 1.05989 -0.00024 -0.02486 -0.03011 -0.05441 1.00548 D69 2.67860 -0.00213 -0.04032 0.01482 -0.02542 2.65318 D70 0.58128 0.00151 -0.00396 -0.00168 -0.00547 0.57581 D71 -1.46575 -0.00260 -0.05845 0.01233 -0.04588 -1.51163 D72 -1.47350 -0.00358 -0.06281 0.02047 -0.04235 -1.51585 D73 2.71236 0.00006 -0.02645 0.00398 -0.02240 2.68996 D74 0.66533 -0.00405 -0.08094 0.01799 -0.06281 0.60252 D75 0.65678 -0.00035 -0.02591 0.00859 -0.01746 0.63932 D76 -1.44054 0.00328 0.01045 -0.00791 0.00248 -1.43805 D77 2.79561 -0.00083 -0.04404 0.00610 -0.03793 2.75769 D78 3.09308 -0.00112 -0.03775 -0.04890 -0.08657 3.00652 D79 1.05389 -0.00067 -0.02706 -0.04948 -0.07636 0.97753 D80 -1.07079 -0.00123 -0.03527 -0.04018 -0.07571 -1.14650 D81 -1.49948 -0.00143 -0.02618 -0.05073 -0.07696 -1.57644 D82 1.65149 -0.00160 -0.02076 -0.08430 -0.10514 1.54635 D83 0.53989 -0.00053 -0.03684 -0.04231 -0.07920 0.46069 D84 -2.59232 -0.00070 -0.03141 -0.07587 -0.10738 -2.69970 D85 2.63967 -0.00022 -0.01090 -0.04634 -0.05708 2.58259 D86 -0.49254 -0.00039 -0.00548 -0.07991 -0.08526 -0.57780 D87 -0.71713 -0.00044 0.01413 0.01125 0.02523 -0.69190 D88 -2.86911 -0.00162 0.02450 0.00524 0.02957 -2.83954 D89 1.32469 0.00029 0.03239 0.00241 0.03567 1.36037 D90 0.94425 -0.01406 -0.07421 0.02142 -0.05193 0.89231 D91 3.12589 0.00370 0.02016 -0.01312 0.00751 3.13340 D92 -1.02360 0.01010 0.05642 0.00269 0.05778 -0.96582 D93 1.40471 0.01291 0.08023 -0.00187 0.07690 1.48161 D94 -0.74471 -0.00258 -0.00423 0.02926 0.02390 -0.72081 D95 -2.93037 -0.00470 -0.03179 0.02664 -0.00257 -2.93294 D96 0.72708 0.00425 0.01984 -0.01482 0.00570 0.73278 D97 -1.41219 -0.01299 -0.08163 0.01819 -0.05933 -1.47152 D98 2.93348 0.00621 0.04759 -0.01900 0.02379 2.95727 D99 -0.68063 -0.00163 0.00407 0.02312 0.02666 -0.65397 D100 -2.90838 -0.00707 -0.04906 0.03770 -0.00743 -2.91581 D101 1.45186 0.01491 0.08549 -0.00252 0.07957 1.53143 D102 -2.97920 0.01356 0.07266 -0.04087 0.02887 -2.95033 D103 1.16246 -0.00425 -0.02885 -0.00486 -0.03358 1.12888 D104 -1.01149 -0.01407 -0.07400 -0.00605 -0.07724 -1.08873 D105 3.00482 -0.00412 -0.03638 0.02641 -0.00650 2.99831 D106 1.01847 0.00614 0.04484 0.01186 0.05296 1.07143 D107 -1.17327 0.00168 0.00280 0.02761 0.03068 -1.14259 D108 1.41660 0.01058 0.06886 -0.01155 0.05342 1.47002 D109 -0.76528 -0.00123 -0.01549 0.02515 0.00971 -0.75556 D110 -2.92478 -0.00916 -0.05317 0.01455 -0.03478 -2.95956 D111 -1.40902 -0.01057 -0.06778 0.00470 -0.05951 -1.46853 D112 0.76469 -0.00370 -0.01525 -0.00836 -0.02376 0.74092 D113 2.90123 0.01144 0.05893 -0.01315 0.04237 2.94360 D114 3.06157 -0.01726 -0.09472 0.03110 -0.06074 3.00083 D115 -1.09582 0.00307 0.01061 -0.00937 0.00149 -1.09433 D116 1.10599 0.00774 0.03912 0.00787 0.04386 1.14985 Item Value Threshold Converged? Maximum Force 0.095721 0.002500 NO RMS Force 0.019299 0.001667 NO Maximum Displacement 0.535958 0.010000 NO RMS Displacement 0.101065 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.369149 0.000000 3 C 7.955222 4.814231 0.000000 4 C 2.682793 2.127732 6.710847 0.000000 5 C 2.321506 3.525816 8.094797 1.411254 0.000000 6 C 2.231983 2.199481 5.946238 1.396950 2.382786 7 C 6.633581 4.138317 1.519733 5.747456 7.066193 8 C 6.408798 4.472231 2.573128 5.838069 7.072635 9 C 4.997950 3.437942 3.630978 4.477806 5.641991 10 C 4.371470 2.539636 3.592728 3.613620 4.853183 11 N 3.546445 4.291105 9.054272 2.412814 1.345147 12 N 1.344760 4.435059 8.620472 2.374013 1.346977 13 N 1.339361 3.513947 6.649485 2.440355 2.812926 14 N 4.033474 1.316603 6.121659 1.374256 2.555656 15 N 3.564265 1.380367 4.613795 2.205525 3.521641 16 O 6.800968 5.647939 3.505952 6.742877 7.859210 17 O 4.608389 4.373856 4.875601 4.834480 5.743097 18 O 14.593748 11.102336 7.519145 13.019398 14.335237 19 O 14.728827 10.861290 7.248256 12.924903 14.293505 20 O 10.279201 6.891954 3.798126 8.748399 10.062829 21 O 12.852346 9.691006 4.994815 11.656770 13.045463 22 O 15.557782 12.099725 7.873245 14.104606 15.479950 23 O 10.045380 6.040757 3.250124 8.128411 9.508566 24 O 12.741291 8.992919 4.908543 11.095645 12.505475 25 O 5.631583 2.817642 2.407164 4.451835 5.796332 26 O 8.434455 5.153974 1.407022 7.060893 8.433354 27 O 13.030580 9.529675 5.442065 11.528875 12.903059 28 O 10.817775 7.427351 3.035413 9.420354 10.811462 29 P 14.524335 10.935137 6.994766 12.943145 14.308489 30 P 9.825498 6.218605 2.614273 8.222192 9.602140 31 P 12.345672 8.841224 4.467475 10.881476 12.282382 32 H 1.073276 5.389506 8.661784 3.755715 3.271006 33 H 5.420123 1.068539 4.182350 3.167161 4.542615 34 H 8.737816 5.820797 1.098256 7.667050 9.034670 35 H 7.980482 4.462721 1.096673 6.474794 7.878285 36 H 6.839212 4.854569 2.152881 6.263542 7.509783 37 H 7.177453 4.888728 2.601530 6.401370 7.661607 38 H 5.240725 3.141047 3.863149 4.319663 5.510229 39 H 4.088689 3.339608 4.170187 3.948953 5.008324 40 H 3.844172 5.262769 9.997608 3.304078 2.026333 41 H 4.352402 4.110501 8.917723 2.621074 2.036375 42 H 7.733038 6.326739 3.352222 7.575482 8.737753 43 H 3.738133 4.087103 5.538170 4.155611 4.925229 44 H 14.042989 10.496919 7.229481 12.389065 13.684038 45 H 15.648349 11.735293 8.174438 13.803333 15.167511 46 H 10.039721 6.594926 4.220782 8.392054 9.666633 47 H 12.824862 9.728514 4.981696 11.685491 13.074124 6 7 8 9 10 6 C 0.000000 7 C 4.778767 0.000000 8 C 4.764514 1.556986 0.000000 9 C 3.393846 2.435529 1.547766 0.000000 10 C 2.510110 2.293589 2.423820 1.543744 0.000000 11 N 3.639349 8.151914 8.218119 6.804318 6.020045 12 N 2.675212 7.423438 7.294242 5.837510 5.137507 13 N 1.341488 5.303897 5.094831 3.727504 3.058057 14 N 2.280859 5.434114 5.697979 4.512812 3.645611 15 N 1.373842 3.552889 3.707660 2.517252 1.444087 16 O 5.512272 2.465058 1.417479 2.442157 3.294320 17 O 3.620078 3.578033 2.448238 1.408649 2.469919 18 O 12.590924 8.735588 9.997872 11.093424 10.617304 19 O 12.587198 8.684889 9.740634 10.831980 10.598089 20 O 8.281417 4.777951 6.225901 7.074471 6.394113 21 O 10.908884 6.237621 6.954605 8.375437 8.505156 22 O 13.541229 9.184039 10.171909 11.471066 11.320363 23 O 7.852255 4.572997 5.701516 6.424470 6.058984 24 O 10.612117 6.408932 7.136625 8.323369 8.440758 25 O 3.615914 1.430999 2.404374 2.347032 1.420651 26 O 6.405463 2.395585 3.796817 4.690151 4.230977 27 O 10.989259 6.766691 7.868158 9.068963 8.823746 28 O 8.783998 4.397274 5.443670 6.655169 6.517857 29 P 12.467305 8.333390 9.434755 10.625282 10.358176 30 P 7.728727 3.896266 5.178112 6.101960 5.687456 31 P 10.287365 5.878162 6.773704 8.041598 8.022851 32 H 3.209106 7.265735 6.946632 5.589343 5.078606 33 H 3.218605 3.829653 4.338315 3.614910 2.843814 34 H 6.820059 2.146580 2.779593 4.135182 4.377014 35 H 5.873871 2.148036 2.828333 3.630836 3.730688 36 H 5.186347 1.099026 2.170737 3.083904 2.763800 37 H 5.463427 2.210049 1.099215 2.180228 3.261957 38 H 3.510642 3.008713 2.172205 1.099907 2.152561 39 H 2.665717 2.717435 2.870654 2.163943 1.098254 40 H 4.408909 9.045626 9.059375 7.611515 6.864485 41 H 3.992517 8.162254 8.323559 6.977312 6.168237 42 H 6.375766 2.662245 1.939585 3.273742 4.037048 43 H 2.978058 4.221054 3.276416 1.935657 2.597827 44 H 12.031764 8.418307 9.747393 10.743991 10.173303 45 H 13.496684 9.621415 10.653990 11.746237 11.528523 46 H 8.047039 5.067819 6.564698 7.230296 6.391332 47 H 10.903744 6.194955 6.707305 8.165729 8.467296 11 12 13 14 15 11 N 0.000000 12 N 2.320474 0.000000 13 N 4.157306 2.403866 0.000000 14 N 3.069509 3.709676 3.572276 0.000000 15 N 4.618081 4.028544 2.445324 2.251980 0.000000 16 O 9.092862 7.860370 5.518851 6.814818 4.668883 17 O 6.984990 5.629649 3.456785 5.221331 3.247626 18 O 14.992855 15.056186 13.407383 12.139698 11.334070 19 O 14.887194 15.124064 13.520917 11.904205 11.252092 20 O 10.796684 10.744883 9.105961 7.960869 7.049419 21 O 13.953665 13.573165 11.529948 10.958681 9.588627 22 O 16.237164 16.140605 14.288052 13.254826 12.220476 23 O 10.124315 10.369850 8.880230 7.100739 6.518340 24 O 13.229334 13.248216 11.473463 10.161120 9.238916 25 O 6.828651 6.270807 4.357621 4.089641 2.327829 26 O 9.320257 9.023516 7.172645 6.392148 5.095100 27 O 13.660520 13.579410 11.775320 10.683080 9.668955 28 O 11.657982 11.426823 9.531586 8.658893 7.447086 29 P 15.006517 15.029271 13.286768 12.042482 11.150862 30 P 10.365674 10.310599 8.598067 7.380709 6.402042 31 P 13.086764 12.936197 11.057002 10.053076 8.935031 32 H 4.376457 2.057017 2.058630 5.105765 4.473340 33 H 5.186852 5.498914 4.494171 2.117879 2.145370 34 H 10.035048 9.487098 7.410011 7.134709 5.523919 35 H 8.743325 8.523839 6.719263 5.735127 4.510861 36 H 8.653129 7.734173 5.518510 6.097857 4.101941 37 H 8.729172 7.977982 5.900467 6.109943 4.357988 38 H 6.545020 5.880975 4.081993 4.156943 2.606016 39 H 6.262529 5.043702 2.775137 4.271262 2.069395 40 H 0.993369 2.506210 4.702940 4.058968 5.497540 41 H 0.992888 3.223966 4.758309 2.801387 4.726822 42 H 9.952910 8.782009 6.437580 7.549467 5.442191 43 H 6.170615 4.737639 2.689541 4.724891 2.945155 44 H 14.291501 14.443812 12.892464 11.481439 10.796667 45 H 15.729222 16.021637 14.447113 12.755198 12.161837 46 H 10.319056 10.407188 8.933824 7.562113 6.869283 47 H 14.006709 13.575076 11.493109 11.013093 9.587401 16 17 18 19 20 16 O 0.000000 17 O 2.602190 0.000000 18 O 10.493319 12.305146 0.000000 19 O 10.406851 12.110534 2.497557 0.000000 20 O 6.920522 8.317626 4.318748 4.881776 0.000000 21 O 7.169681 9.388180 4.646256 4.258470 4.519094 22 O 10.507188 12.598912 2.509598 2.563220 5.663020 23 O 6.751560 7.803686 5.528155 4.834557 2.550035 24 O 7.796301 9.533718 4.740855 3.184098 4.407394 25 O 3.471824 3.581115 9.217134 9.202445 4.996067 26 O 4.613511 5.943184 6.432949 6.454416 2.444374 27 O 8.359530 10.259817 2.442053 2.427508 3.202560 28 O 6.012305 7.842755 4.685705 4.426833 2.446472 29 P 9.923327 11.829024 1.555192 1.555191 4.452346 30 P 6.005634 7.399943 5.096148 4.943127 1.554004 31 P 7.280686 9.209633 3.992549 3.270369 3.492486 32 H 7.142058 4.965978 15.332453 15.542704 11.037229 33 H 5.640654 4.782711 10.243286 9.884858 6.126924 34 H 3.381854 5.223314 7.385774 7.053084 4.138715 35 H 4.013569 4.967641 7.867600 7.283636 4.246704 36 H 2.454972 3.943492 8.613862 8.849410 4.736638 37 H 2.063471 3.065482 9.940797 9.421200 6.398559 38 H 3.280984 2.075631 11.300645 10.818614 7.332411 39 H 3.292247 2.565988 10.932723 11.132560 6.724983 40 H 9.865881 7.665687 15.943556 15.870629 11.742410 41 H 9.316064 7.335381 14.594968 14.409430 10.484028 42 H 0.971558 3.560777 9.918067 9.835654 6.614752 43 H 3.544932 0.972950 12.934720 12.755173 8.836116 44 H 10.334181 11.991547 0.950055 2.696058 3.797029 45 H 11.318337 13.027134 2.916657 0.949124 5.795693 46 H 7.354570 8.496641 4.721228 5.322881 0.950350 47 H 6.872030 9.119696 5.553088 4.913373 5.177001 21 22 23 24 25 21 O 0.000000 22 O 3.545948 0.000000 23 O 4.792219 6.351529 0.000000 24 O 2.542485 4.095754 3.433368 0.000000 25 O 7.305047 9.975306 4.696534 7.169185 0.000000 26 O 4.733633 7.139916 2.553392 4.663226 2.847083 27 O 2.434407 2.578685 3.900133 2.600962 7.452523 28 O 2.444050 4.843295 2.587304 2.558487 5.193548 29 P 3.484752 1.465199 5.108453 3.451579 8.971965 30 P 4.002713 5.887020 1.469452 3.502557 4.279442 31 P 1.551548 3.544796 3.415386 1.465126 6.715093 32 H 13.477369 16.251601 10.921535 13.515195 6.386381 33 H 8.905151 11.219557 5.054305 8.044913 2.606573 34 H 4.245322 7.406410 3.697039 4.486994 3.350903 35 H 5.418925 8.202113 2.979313 4.822257 2.631909 36 H 6.184035 9.089569 5.091025 6.750109 2.067622 37 H 6.642548 9.926653 5.503979 6.620342 3.086810 38 H 8.612359 11.658547 6.301860 8.248056 2.760376 39 H 8.858904 11.670093 6.765409 9.066875 2.093388 40 H 14.913116 17.208805 11.113942 14.218017 7.740461 41 H 13.730304 15.884223 9.686429 12.848788 6.804599 42 H 6.380657 9.773789 6.541601 7.206899 3.922486 43 H 10.218200 13.352476 8.291121 10.252476 3.912378 44 H 5.028460 3.362372 5.034382 4.840499 8.764525 45 H 4.981199 2.742049 5.702138 3.908148 10.134408 46 H 5.441352 6.343472 2.707916 5.095638 5.016428 47 H 0.950026 4.275017 5.123874 2.691511 7.351320 26 27 28 29 30 26 O 0.000000 27 O 4.608189 0.000000 28 O 2.439827 2.432727 0.000000 29 P 6.130624 1.575899 3.992352 0.000000 30 P 1.557457 3.312220 1.575268 4.754084 0.000000 31 P 3.994036 1.566016 1.574164 2.879537 2.883719 32 H 9.170955 13.756008 11.529126 15.266427 10.611527 33 H 4.458942 8.660130 6.612975 10.033154 5.367832 34 H 2.055099 5.145666 2.734126 6.700818 2.923172 35 H 2.062784 5.773548 3.442195 7.262031 2.873433 36 H 2.617785 6.747634 4.497258 8.310434 4.137256 37 H 3.987547 7.695032 5.279150 9.228447 5.153309 38 H 4.970286 9.246574 6.847768 10.768114 6.229843 39 H 4.680307 9.215979 6.960823 10.755946 6.201811 40 H 10.272460 14.631559 12.625499 15.979046 11.338450 41 H 9.121198 13.319184 11.395195 14.614857 10.048686 42 H 4.423443 7.742468 5.467088 9.284804 5.693826 43 H 6.516823 10.957026 8.551599 12.519498 7.971734 44 H 6.058216 2.646121 4.587626 2.156447 4.699566 45 H 7.399053 3.299593 5.355580 2.134871 5.882587 46 H 2.841578 3.954618 3.311440 5.045437 2.121016 47 H 4.988068 3.300628 2.875091 4.308969 4.428158 31 32 33 34 35 31 P 0.000000 32 H 13.064245 0.000000 33 H 7.967554 6.425432 0.000000 34 H 4.000485 9.374436 5.215688 0.000000 35 H 4.706156 8.763212 3.698292 1.783010 0.000000 36 H 5.997006 7.364031 4.656324 2.506938 3.057085 37 H 6.452816 7.754484 4.596977 2.603228 2.549437 38 H 8.156062 5.936385 3.218267 4.414654 3.538372 39 H 8.498349 4.630645 3.779704 4.853371 4.534925 40 H 14.064321 4.488005 6.174953 10.965462 9.705938 41 H 12.775339 5.257690 4.865571 9.930927 8.526220 42 H 6.637528 8.078718 6.191070 2.941787 3.974646 43 H 9.953293 4.107570 4.685164 6.007417 5.555018 44 H 4.138778 14.810487 9.637111 7.233751 7.534733 45 H 4.125269 16.471761 10.744841 7.961311 8.177008 46 H 4.327369 10.835190 5.839732 4.751070 4.561284 47 H 2.128148 13.430788 8.959633 4.104256 5.337481 36 37 38 39 40 36 H 0.000000 37 H 2.983510 0.000000 38 H 3.877810 2.304589 0.000000 39 H 2.753690 3.884428 3.031531 0.000000 40 H 9.508440 9.589985 7.379163 7.025061 0.000000 41 H 8.735055 8.759212 6.618023 6.543234 1.722329 42 H 2.519649 2.277959 4.011053 4.057601 10.750573 43 H 4.605863 3.881736 2.348365 2.659864 6.799575 44 H 8.337797 9.730203 10.924390 10.509491 15.236474 45 H 9.794353 10.302705 11.706188 12.075379 16.712481 46 H 5.078858 6.795585 7.446588 6.734537 11.255488 47 H 6.209954 6.285870 8.365993 8.853284 14.961455 41 42 43 44 45 41 H 0.000000 42 H 10.131386 0.000000 43 H 6.590489 4.510098 0.000000 44 H 13.866736 9.834072 12.566881 0.000000 45 H 15.225002 10.732786 13.672862 3.205914 0.000000 46 H 9.963096 7.157626 8.922531 4.045246 6.194629 47 H 13.805649 6.049375 9.982911 5.927273 5.591919 46 47 46 H 0.000000 47 H 6.091877 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.669720 0.123520 -1.129722 2 6 0 -4.050777 -1.335810 0.835747 3 6 0 0.102715 1.038226 0.297905 4 6 0 -6.103053 -1.515961 0.303816 5 6 0 -7.461821 -1.836352 0.097091 6 6 0 -5.652746 -0.334928 -0.291040 7 6 0 -1.212866 1.431478 -0.353392 8 6 0 -1.950440 2.586748 0.385216 9 6 0 -3.379117 2.026716 0.587273 10 6 0 -3.421175 0.811961 -0.364433 11 7 0 -8.020643 -2.948681 0.606858 12 7 0 -8.222958 -0.995421 -0.629445 13 7 0 -6.398434 0.524971 -1.001050 14 7 0 -5.088539 -2.129488 0.998745 15 7 0 -4.322395 -0.241805 0.039010 16 8 0 -1.979564 3.774007 -0.388614 17 8 0 -4.363166 2.994580 0.305885 18 8 0 6.778675 -1.888150 -1.547475 19 8 0 6.805637 -1.644734 0.938045 20 8 0 2.490248 -1.424199 -1.333632 21 8 0 4.977606 2.093086 0.031641 22 8 0 7.877540 0.139470 -0.557861 23 8 0 1.979549 -1.469786 1.164324 24 8 0 4.681084 0.486067 1.979409 25 8 0 -2.094376 0.304229 -0.356676 26 8 0 0.738731 0.047300 -0.472329 27 8 0 5.335563 -0.271929 -0.421029 28 8 0 3.082171 0.550894 -0.016870 29 15 0 6.803725 -0.844024 -0.395175 30 15 0 2.065817 -0.652081 -0.053546 31 15 0 4.550228 0.688809 0.534291 32 1 0 -8.322336 0.761762 -1.694222 33 1 0 -3.074113 -1.517633 1.229248 34 1 0 0.748844 1.923707 0.365780 35 1 0 -0.091259 0.667129 1.311489 36 1 0 -1.030402 1.743996 -1.391128 37 1 0 -1.492209 2.796545 1.362090 38 1 0 -3.476117 1.651825 1.616761 39 1 0 -3.720287 1.155286 -1.363844 40 1 0 -8.989622 -3.115513 0.465327 41 1 0 -7.469232 -3.601624 1.112266 42 1 0 -1.063054 4.087148 -0.465276 43 1 0 -5.226157 2.545985 0.331204 44 1 0 6.109359 -2.560743 -1.500161 45 1 0 7.662925 -1.927039 1.231639 46 1 0 2.075044 -2.274735 -1.419422 47 1 0 4.749286 2.806030 0.616561 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3313031 0.0385319 0.0359598 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3882.2611392385 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.61513577 A.U. after 13 cycles Convg = 0.4591D-08 -V/T = 2.0065 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.043356195 RMS 0.008573687 Step number 4 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 5.99D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00233 0.00302 0.00945 0.01220 0.01335 Eigenvalues --- 0.01350 0.01841 0.02101 0.02179 0.02233 Eigenvalues --- 0.02237 0.02271 0.02318 0.02359 0.02382 Eigenvalues --- 0.02406 0.02473 0.02875 0.02880 0.03048 Eigenvalues --- 0.03719 0.04276 0.04966 0.05111 0.05239 Eigenvalues --- 0.05268 0.05305 0.05336 0.05348 0.05404 Eigenvalues --- 0.05413 0.05447 0.05458 0.05482 0.05497 Eigenvalues --- 0.05517 0.05917 0.05921 0.06084 0.06129 Eigenvalues --- 0.07724 0.08436 0.10257 0.11591 0.13407 Eigenvalues --- 0.13890 0.13956 0.14110 0.14239 0.14379 Eigenvalues --- 0.14578 0.14816 0.15347 0.15617 0.15900 Eigenvalues --- 0.15987 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16177 Eigenvalues --- 0.16970 0.17163 0.18941 0.19932 0.21530 Eigenvalues --- 0.21617 0.21676 0.21799 0.21858 0.22042 Eigenvalues --- 0.22135 0.23510 0.23624 0.24718 0.24988 Eigenvalues --- 0.24998 0.24999 0.25000 0.25013 0.25078 Eigenvalues --- 0.25778 0.25823 0.27357 0.28026 0.28483 Eigenvalues --- 0.33891 0.34021 0.34162 0.34194 0.34241 Eigenvalues --- 0.34271 0.38592 0.38752 0.39886 0.40477 Eigenvalues --- 0.41400 0.41604 0.43260 0.44022 0.44286 Eigenvalues --- 0.49455 0.50379 0.51068 0.51130 0.51458 Eigenvalues --- 0.51824 0.52999 0.53294 0.54786 0.55872 Eigenvalues --- 0.56840 0.61317 0.62030 0.64219 0.65502 Eigenvalues --- 0.76822 0.76880 0.77450 0.80138 0.92508 Eigenvalues --- 0.93947 0.94840 0.96523 0.97782 0.98879 Eigenvalues --- 0.99007 0.99224 0.99543 0.99977 1.01389 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.750 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.77473 -0.77473 Cosine: 0.750 > 0.500 Length: 1.333 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.959 Iteration 1 RMS(Cart)= 0.22539227 RMS(Int)= 0.01228809 Iteration 2 RMS(Cart)= 0.04560505 RMS(Int)= 0.00078288 Iteration 3 RMS(Cart)= 0.00126771 RMS(Int)= 0.00066311 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00066311 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54123 -0.00208 -0.01035 0.00238 -0.00799 2.53323 R2 2.53103 -0.00241 -0.00598 0.00537 -0.00053 2.53049 R3 2.02820 0.00971 0.03094 -0.00335 0.02759 2.05579 R4 2.48802 -0.00357 -0.01880 0.00660 -0.01231 2.47571 R5 2.60851 0.00583 0.01540 -0.00154 0.01379 2.62231 R6 2.01925 0.00855 0.02574 -0.00358 0.02216 2.04141 R7 2.87188 -0.00183 -0.01551 0.00357 -0.01194 2.85994 R8 2.65889 0.01639 0.04429 0.00550 0.04979 2.70867 R9 2.07540 0.00020 0.00066 -0.00254 -0.00188 2.07352 R10 2.07241 0.00020 -0.00001 -0.00049 -0.00049 2.07192 R11 2.66688 0.00084 0.00163 -0.00024 0.00131 2.66819 R12 2.63985 0.00053 -0.00140 -0.00024 -0.00150 2.63835 R13 2.59697 0.00717 0.02002 -0.00136 0.01866 2.61563 R14 2.54196 0.00680 0.01847 -0.00490 0.01357 2.55553 R15 2.54542 -0.00213 -0.00269 0.00312 0.00032 2.54574 R16 2.53505 -0.00290 -0.00351 0.00333 -0.00006 2.53498 R17 2.59618 0.00386 0.02043 -0.00715 0.01334 2.60953 R18 2.94228 0.00137 0.00703 0.00456 0.01139 2.95366 R19 2.70420 0.00007 0.00054 -0.00013 0.00013 2.70433 R20 2.07686 0.00034 0.00081 -0.00012 0.00069 2.07755 R21 2.92485 -0.00033 0.00939 -0.00251 0.00704 2.93190 R22 2.67865 -0.00093 -0.01144 0.00112 -0.01031 2.66833 R23 2.07721 0.00061 0.00269 -0.00044 0.00224 2.07946 R24 2.91725 -0.00006 0.00254 -0.00186 0.00090 2.91815 R25 2.66196 -0.00242 -0.01541 0.00071 -0.01470 2.64726 R26 2.07852 0.00086 0.00361 0.00069 0.00429 2.08282 R27 2.72893 0.00147 0.01009 -0.00112 0.00897 2.73790 R28 2.68464 -0.00285 -0.00792 -0.00707 -0.01490 2.66974 R29 2.07540 0.00014 0.00053 0.00096 0.00150 2.07690 R30 1.87720 0.01432 0.03025 -0.00273 0.02752 1.90472 R31 1.87629 0.01442 0.03026 -0.00275 0.02751 1.90379 R32 1.83598 -0.00164 -0.00521 0.00132 -0.00389 1.83209 R33 1.83861 -0.00009 -0.00340 0.00425 0.00085 1.83946 R34 2.93889 0.03956 0.06210 0.00867 0.07077 3.00966 R35 1.79534 0.02142 0.03439 0.00219 0.03658 1.83192 R36 2.93888 0.04091 0.06582 0.01335 0.07917 3.01805 R37 1.79358 0.02137 0.03783 0.00096 0.03880 1.83238 R38 2.93664 0.04019 0.06511 0.01189 0.07701 3.01365 R39 1.79590 0.02056 0.03709 0.00047 0.03756 1.83346 R40 2.93200 0.03889 0.06274 0.01151 0.07426 3.00626 R41 1.79529 0.02025 0.03710 0.00008 0.03718 1.83246 R42 2.76882 0.00627 0.00654 -0.00217 0.00437 2.77319 R43 2.77686 0.00698 0.00738 -0.00176 0.00562 2.78249 R44 2.76869 0.00608 0.00540 -0.00088 0.00452 2.77321 R45 2.94317 0.03425 0.05807 0.00758 0.06566 3.00883 R46 2.97802 0.04336 0.07262 0.00928 0.08190 3.05992 R47 2.95934 0.03617 0.06401 0.00613 0.07015 3.02949 R48 2.97682 0.03984 0.06653 0.01067 0.07720 3.05402 R49 2.97474 0.04294 0.06850 0.00966 0.07816 3.05290 A1 2.21950 0.00772 0.03765 -0.01067 0.02702 2.24652 A2 2.02675 -0.00372 -0.02381 0.00957 -0.01435 2.01240 A3 2.03694 -0.00400 -0.01383 0.00112 -0.01283 2.02410 A4 1.97591 0.00123 0.00635 0.00206 0.00790 1.98381 A5 2.18007 0.00086 0.01738 -0.00154 0.01554 2.19561 A6 2.12618 -0.00205 -0.02447 0.00226 -0.02249 2.10369 A7 1.91659 -0.00168 -0.01627 -0.00202 -0.01822 1.89837 A8 1.90408 0.00024 0.01677 -0.00495 0.01149 1.91557 A9 1.90767 0.00169 0.00717 0.01135 0.01826 1.92593 A10 1.91317 0.00049 -0.01049 0.00072 -0.00962 1.90355 A11 1.92579 -0.00042 0.00055 -0.00889 -0.00819 1.91760 A12 1.89628 -0.00030 0.00302 0.00390 0.00642 1.90270 A13 2.02631 -0.00237 -0.01365 0.00252 -0.01122 2.01509 A14 2.32333 -0.00047 0.00351 -0.00087 0.00254 2.32587 A15 1.93350 0.00283 0.01010 -0.00177 0.00835 1.94185 A16 2.13200 0.00063 -0.00327 0.00413 0.00094 2.13294 A17 2.07297 -0.00011 0.00435 -0.00065 0.00354 2.07651 A18 2.07820 -0.00052 -0.00109 -0.00348 -0.00450 2.07370 A19 2.19953 0.00521 0.02813 -0.00546 0.02217 2.22170 A20 1.84123 -0.00292 -0.01196 0.00584 -0.00657 1.83466 A21 2.24205 -0.00232 -0.01634 -0.00164 -0.01853 2.22352 A22 1.98098 0.00005 0.00544 -0.00421 0.00156 1.98254 A23 1.90753 -0.00131 -0.00297 -0.00901 -0.01169 1.89583 A24 1.91189 0.00110 0.00322 0.00542 0.00849 1.92038 A25 1.86896 0.00134 0.00415 0.00845 0.01190 1.88086 A26 1.89187 -0.00125 -0.01624 -0.00019 -0.01632 1.87554 A27 1.90086 0.00007 0.00655 -0.00029 0.00647 1.90733 A28 1.80362 -0.00119 -0.00228 -0.00150 -0.00442 1.79919 A29 1.95222 0.00145 0.00526 0.00112 0.00618 1.95840 A30 1.94520 -0.00038 -0.00827 0.00073 -0.00747 1.93774 A31 1.93410 -0.00107 -0.02452 0.00685 -0.01739 1.91672 A32 1.91541 0.00017 0.00761 -0.00857 -0.00071 1.91471 A33 1.91120 0.00087 0.02035 0.00110 0.02143 1.93262 A34 1.80225 -0.00060 -0.00150 -0.00274 -0.00457 1.79768 A35 1.94995 -0.00037 -0.01060 0.00633 -0.00426 1.94570 A36 1.90384 -0.00033 0.00046 -0.00661 -0.00612 1.89772 A37 1.98065 0.00085 0.00241 -0.00201 0.00050 1.98115 A38 1.88222 -0.00075 -0.01354 0.00248 -0.01115 1.87107 A39 1.93858 0.00103 0.02086 0.00190 0.02279 1.96136 A40 2.00311 -0.00009 0.00118 -0.01048 -0.00904 1.99407 A41 1.82598 0.00216 0.00709 0.01275 0.01944 1.84542 A42 1.89910 -0.00093 -0.00732 -0.00268 -0.01053 1.88857 A43 1.89708 -0.00258 -0.01643 -0.00217 -0.01845 1.87863 A44 1.88849 0.00040 -0.00804 0.00344 -0.00466 1.88384 A45 1.95094 0.00113 0.02561 -0.00083 0.02488 1.97582 A46 2.08302 -0.00020 -0.00283 0.00108 -0.00174 2.08128 A47 2.10132 -0.00003 -0.00048 -0.00060 -0.00108 2.10024 A48 2.09879 0.00023 0.00330 -0.00048 0.00281 2.10160 A49 2.08021 -0.00292 -0.01702 0.00509 -0.01207 2.06814 A50 1.96745 -0.00755 -0.03963 0.00879 -0.03046 1.93698 A51 1.82363 -0.00187 -0.00476 -0.00219 -0.00711 1.81652 A52 1.84989 0.00077 -0.00016 -0.00173 -0.00200 1.84789 A53 2.23545 0.00118 0.00019 0.01203 0.01214 2.24758 A54 2.19773 -0.00195 -0.00009 -0.01024 -0.01042 2.18731 A55 1.86884 0.00177 0.01707 -0.00059 0.01647 1.88532 A56 1.87301 0.00190 0.01297 0.00301 0.01598 1.88899 A57 2.03729 -0.00059 -0.03941 -0.01433 -0.05373 1.98355 A58 2.00362 -0.00253 -0.04769 -0.00680 -0.05449 1.94912 A59 1.98199 -0.00283 -0.04925 -0.00163 -0.05088 1.93111 A60 1.99715 -0.00243 -0.04325 -0.00565 -0.04891 1.94824 A61 1.86899 -0.00180 0.00731 -0.00066 0.00567 1.87466 A62 2.15823 -0.00261 -0.02520 -0.01831 -0.04350 2.11473 A63 2.31843 0.00576 0.01360 -0.00950 0.00410 2.32254 A64 2.31415 0.00784 0.00305 -0.00592 -0.00287 2.31128 A65 1.86454 0.00109 -0.01179 0.01122 -0.00328 1.86125 A66 1.96080 0.00247 0.02104 -0.00207 0.01873 1.97953 A67 1.78909 -0.00496 -0.02679 -0.01094 -0.03931 1.74979 A68 2.02626 0.00366 0.03009 -0.00320 0.02705 2.05331 A69 1.77432 -0.00598 -0.05945 0.01416 -0.04633 1.72799 A70 2.02337 0.00217 0.03533 -0.00780 0.02821 2.05157 A71 2.00673 0.00483 0.04077 -0.00600 0.03512 2.04185 A72 1.80734 -0.00259 -0.04564 0.02218 -0.02594 1.78140 A73 1.79507 -0.00678 -0.04936 0.01196 -0.03946 1.75561 A74 2.00723 0.00470 0.04383 -0.00642 0.03747 2.04471 A75 2.03034 0.00117 0.01826 -0.01203 0.00682 2.03716 A76 1.78554 -0.00337 -0.02373 -0.00486 -0.03142 1.75412 A77 2.00444 0.00636 0.04168 0.00027 0.04225 2.04670 A78 1.79209 -0.00496 -0.05117 0.01776 -0.03538 1.75671 A79 1.79543 -0.00256 -0.03460 0.01341 -0.02384 1.77159 A80 2.06237 0.00071 0.02797 -0.01411 0.01449 2.07687 A81 2.00041 0.00379 0.03097 -0.00686 0.02423 2.02463 A82 1.77251 -0.00547 -0.03153 -0.00607 -0.04000 1.73250 D1 0.00888 0.00009 0.00213 0.00284 0.00484 0.01372 D2 -3.13361 0.00039 0.00194 0.02469 0.02641 -3.10720 D3 0.00728 0.00013 0.00854 0.00550 0.01375 0.02103 D4 -3.13341 -0.00016 0.00874 -0.01646 -0.00794 -3.14135 D5 -0.02533 0.00069 -0.01498 0.04944 0.03431 0.00898 D6 -3.11891 0.00005 0.01520 -0.01602 -0.00071 -3.11962 D7 0.03493 -0.00091 0.01952 -0.06392 -0.04433 -0.00940 D8 -3.12249 -0.00095 0.00189 -0.06003 -0.05805 3.10264 D9 3.13019 -0.00020 -0.00941 -0.00087 -0.01023 3.11996 D10 -0.02724 -0.00024 -0.02704 0.00302 -0.02395 -0.05119 D11 -3.08181 0.00063 0.00638 0.09836 0.10452 -2.97728 D12 1.11662 -0.00018 -0.00032 0.09665 0.09660 1.21322 D13 -0.96471 -0.00014 -0.00844 0.09918 0.09074 -0.87397 D14 -0.98470 0.00036 -0.00583 0.09496 0.08869 -0.89601 D15 -3.06946 -0.00045 -0.01253 0.09325 0.08077 -2.98869 D16 1.13239 -0.00041 -0.02065 0.09578 0.07491 1.20730 D17 1.08650 0.00113 0.01133 0.10342 0.11470 1.20120 D18 -0.99825 0.00032 0.00463 0.10171 0.10678 -0.89147 D19 -3.07959 0.00036 -0.00349 0.10424 0.10091 -2.97867 D20 -3.07208 0.00003 0.01590 0.01447 0.03045 -3.04163 D21 1.11953 0.00047 0.01206 0.02135 0.03325 1.15278 D22 -0.96813 0.00079 0.01463 0.02161 0.03633 -0.93181 D23 3.13407 0.00010 0.00750 -0.00499 0.00263 3.13670 D24 -0.01329 0.00002 0.00347 -0.00501 -0.00139 -0.01469 D25 -0.01928 -0.00009 0.00009 -0.01865 -0.01855 -0.03782 D26 3.11655 -0.00017 -0.00395 -0.01868 -0.02257 3.09398 D27 0.03244 0.00042 0.00873 0.01464 0.02420 0.05664 D28 -3.13631 -0.00058 0.00087 -0.03194 -0.03124 3.11564 D29 -3.09998 0.00058 0.01452 0.02531 0.04075 -3.05922 D30 0.01446 -0.00042 0.00666 -0.02127 -0.01468 -0.00022 D31 -3.12417 0.00006 0.01192 -0.00319 0.00924 -3.11493 D32 0.00613 -0.00015 0.00478 -0.01629 -0.01137 -0.00524 D33 3.10014 0.00062 0.03064 0.00651 0.03719 3.13732 D34 -0.05173 0.00061 0.02878 0.00660 0.03542 -0.01631 D35 -0.03567 0.00070 0.03469 0.00653 0.04118 0.00551 D36 3.09565 0.00069 0.03283 0.00662 0.03941 3.13506 D37 -0.00509 -0.00013 -0.00805 -0.00292 -0.01095 -0.01605 D38 3.13091 -0.00021 -0.01196 -0.00292 -0.01482 3.11609 D39 -0.02875 -0.00043 -0.01419 -0.01451 -0.02897 -0.05772 D40 -3.13692 0.00077 -0.00472 0.04273 0.03803 -3.09889 D41 -0.02818 0.00083 -0.01483 0.04845 0.03351 0.00533 D42 3.12881 0.00083 0.00231 0.04440 0.04636 -3.10802 D43 3.08537 -0.00005 -0.02237 0.00026 -0.02115 3.06422 D44 -0.04084 -0.00005 -0.00523 -0.00379 -0.00830 -0.04913 D45 -2.24562 0.00069 0.02186 0.03787 0.05966 -2.18596 D46 1.95628 0.00195 0.04974 0.03008 0.07984 2.03613 D47 -0.18981 0.00003 0.02555 0.02730 0.05285 -0.13695 D48 -0.13898 -0.00000 0.02429 0.02982 0.05417 -0.08481 D49 -2.22026 0.00125 0.05217 0.02202 0.07435 -2.14591 D50 1.91683 -0.00066 0.02798 0.01924 0.04737 1.96420 D51 1.90929 0.00015 0.02581 0.03388 0.05953 1.96882 D52 -0.17199 0.00141 0.05369 0.02609 0.07971 -0.09228 D53 -2.31808 -0.00051 0.02951 0.02331 0.05272 -2.26536 D54 2.67618 -0.00013 -0.02010 -0.04083 -0.06095 2.61523 D55 0.52351 -0.00024 -0.02752 -0.03557 -0.06316 0.46034 D56 -1.51885 0.00047 -0.01405 -0.03977 -0.05377 -1.57263 D57 -0.25546 0.00026 -0.01032 -0.01433 -0.02464 -0.28011 D58 -2.39029 -0.00019 -0.00656 -0.01357 -0.02020 -2.41049 D59 1.74288 -0.00102 -0.02629 -0.01560 -0.04196 1.70092 D60 1.83827 0.00076 -0.01792 -0.01050 -0.02829 1.80998 D61 -0.29656 0.00030 -0.01416 -0.00974 -0.02385 -0.32040 D62 -2.44657 -0.00053 -0.03389 -0.01177 -0.04561 -2.49218 D63 -2.33200 0.00126 -0.00308 -0.01034 -0.01328 -2.34528 D64 1.81636 0.00081 0.00068 -0.00958 -0.00884 1.80752 D65 -0.33366 -0.00002 -0.01905 -0.01161 -0.03060 -0.36425 D66 -1.15979 -0.00139 -0.04779 -0.03700 -0.08522 -1.24501 D67 3.12089 -0.00013 -0.03285 -0.04005 -0.07278 3.04810 D68 1.00548 -0.00023 -0.04041 -0.03449 -0.07459 0.93089 D69 2.65318 -0.00097 -0.01888 -0.00126 -0.02009 2.63309 D70 0.57581 0.00081 -0.00406 -0.00135 -0.00529 0.57052 D71 -1.51163 -0.00121 -0.03407 -0.00594 -0.03974 -1.55137 D72 -1.51585 -0.00135 -0.03145 0.00357 -0.02794 -1.54379 D73 2.68996 0.00043 -0.01664 0.00348 -0.01314 2.67682 D74 0.60252 -0.00159 -0.04665 -0.00112 -0.04759 0.55493 D75 0.63932 0.00000 -0.01297 0.00646 -0.00662 0.63270 D76 -1.43805 0.00178 0.00185 0.00637 0.00819 -1.42986 D77 2.75769 -0.00024 -0.02817 0.00178 -0.02626 2.73142 D78 3.00652 -0.00137 -0.06429 -0.09910 -0.16349 2.84303 D79 0.97753 -0.00092 -0.05671 -0.09859 -0.15513 0.82240 D80 -1.14650 -0.00133 -0.05623 -0.10180 -0.15809 -1.30459 D81 -1.57644 -0.00212 -0.05716 -0.16740 -0.22463 -1.80107 D82 1.54635 -0.00213 -0.07808 -0.16265 -0.24068 1.30568 D83 0.46069 -0.00122 -0.05882 -0.15924 -0.21821 0.24248 D84 -2.69970 -0.00124 -0.07975 -0.15449 -0.23426 -2.93396 D85 2.58259 -0.00115 -0.04239 -0.15948 -0.20184 2.38075 D86 -0.57780 -0.00116 -0.06332 -0.15472 -0.21789 -0.79569 D87 -0.69190 -0.00010 0.01874 0.02331 0.04208 -0.64982 D88 -2.83954 0.00014 0.02196 0.02954 0.05162 -2.78793 D89 1.36037 0.00063 0.02649 0.02719 0.05442 1.41478 D90 0.89231 -0.00497 -0.03857 0.01033 -0.02776 0.86456 D91 3.13340 0.00235 0.00558 0.01330 0.01909 -3.13069 D92 -0.96582 0.00311 0.04291 -0.00458 0.03764 -0.92818 D93 1.48161 0.00626 0.05711 0.02573 0.08210 1.56371 D94 -0.72081 -0.00061 0.01775 0.02154 0.03878 -0.68203 D95 -2.93294 -0.00108 -0.00191 0.02266 0.02201 -2.91093 D96 0.73278 0.00202 0.00424 -0.00112 0.00350 0.73628 D97 -1.47152 -0.00512 -0.04406 -0.00583 -0.04789 -1.51941 D98 2.95727 0.00146 0.01767 -0.01124 0.00404 2.96131 D99 -0.65397 -0.00016 0.01980 0.02315 0.04264 -0.61133 D100 -2.91581 -0.00147 -0.00552 0.02723 0.02368 -2.89213 D101 1.53143 0.00661 0.05909 0.02445 0.08188 1.61332 D102 -2.95033 0.00411 0.02144 -0.02605 -0.00606 -2.95639 D103 1.12888 -0.00312 -0.02494 -0.03104 -0.05599 1.07290 D104 -1.08873 -0.00501 -0.05736 -0.00811 -0.06401 -1.15275 D105 2.99831 0.00036 -0.00483 0.03578 0.03298 3.03129 D106 1.07143 0.00257 0.03933 0.02266 0.05980 1.13123 D107 -1.14259 0.00112 0.02279 0.02080 0.04375 -1.09884 D108 1.47002 0.00400 0.03968 0.01181 0.04954 1.51956 D109 -0.75556 -0.00075 0.00721 0.00620 0.01345 -0.74211 D110 -2.95956 -0.00171 -0.02583 0.02922 0.00530 -2.95426 D111 -1.46853 -0.00330 -0.04420 -0.00233 -0.04486 -1.51339 D112 0.74092 -0.00162 -0.01765 -0.00852 -0.02620 0.71472 D113 2.94360 0.00254 0.03146 -0.02812 0.00173 2.94533 D114 3.00083 -0.00637 -0.04511 0.00159 -0.04212 2.95871 D115 -1.09433 0.00206 0.00111 0.00748 0.00872 -1.08561 D116 1.14985 0.00124 0.03257 -0.01923 0.01181 1.16166 Item Value Threshold Converged? Maximum Force 0.043356 0.002500 NO RMS Force 0.008574 0.001667 NO Maximum Displacement 1.692598 0.010000 NO RMS Displacement 0.259585 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.355225 0.000000 3 C 7.858737 4.728457 0.000000 4 C 2.671376 2.124705 6.617290 0.000000 5 C 2.309757 3.523595 7.995497 1.411946 0.000000 6 C 2.208845 2.209280 5.878396 1.396157 2.374330 7 C 6.611764 4.114202 1.513417 5.727936 7.047002 8 C 6.214305 4.542351 2.574258 5.781917 6.968005 9 C 4.725882 3.544482 3.602316 4.400833 5.500153 10 C 4.346388 2.557936 3.560800 3.615158 4.849273 11 N 3.541834 4.295798 8.956220 2.420293 1.352330 12 N 1.340530 4.435087 8.526549 2.377240 1.347147 13 N 1.339078 3.519298 6.566880 2.453229 2.824251 14 N 4.030953 1.310091 6.019533 1.384129 2.566740 15 N 3.546974 1.387665 4.543386 2.204956 3.519246 16 O 6.615739 5.679383 3.544378 6.677249 7.752157 17 O 4.270535 4.486978 4.853274 4.761627 5.587947 18 O 14.831780 11.033064 7.538086 13.111995 14.502230 19 O 14.736129 10.726118 7.263683 12.850639 14.240265 20 O 10.590167 6.894683 3.848547 8.927947 10.314886 21 O 12.865820 9.669971 5.063036 11.651636 13.042470 22 O 15.763963 12.109120 8.000020 14.204103 15.615727 23 O 10.017893 5.938603 3.274399 8.061608 9.450243 24 O 12.631188 8.948161 4.970249 11.008538 12.392130 25 O 5.651746 2.774095 2.392000 4.453627 5.811066 26 O 8.530905 5.108226 1.433368 7.100433 8.502888 27 O 13.162319 9.479714 5.482982 11.571515 12.982928 28 O 10.851123 7.364036 3.058815 9.407177 10.814988 29 P 14.704729 10.910800 7.076624 13.019645 14.426954 30 P 9.904995 6.135321 2.636620 8.226742 9.637502 31 P 12.353838 8.795666 4.517575 10.859559 12.265000 32 H 1.087876 5.390264 8.578475 3.758583 3.269575 33 H 5.413504 1.080268 4.077017 3.180349 4.558596 34 H 8.604264 5.732784 1.097259 7.548028 8.898938 35 H 7.747937 4.328076 1.096413 6.274025 7.650118 36 H 6.972084 4.829114 2.153798 6.321477 7.597208 37 H 6.887152 4.997270 2.593744 6.316076 7.499977 38 H 4.847105 3.290068 3.790483 4.185694 5.281993 39 H 4.178524 3.310358 4.196760 3.976021 5.055205 40 H 3.845650 5.281463 9.909140 3.323882 2.043697 41 H 4.358962 4.115091 8.821238 2.633908 2.054241 42 H 7.579025 6.382744 3.460574 7.538114 8.658797 43 H 3.310504 4.213108 5.496031 4.084387 4.764395 44 H 14.216957 10.345670 7.152486 12.414929 13.792047 45 H 15.663855 11.616552 8.209542 13.739149 15.121298 46 H 10.399326 6.595126 4.266642 8.601055 9.961463 47 H 12.780559 9.729542 5.076404 11.659394 13.029449 6 7 8 9 10 6 C 0.000000 7 C 4.774878 0.000000 8 C 4.690093 1.563011 0.000000 9 C 3.274706 2.438904 1.551492 0.000000 10 C 2.513880 2.292100 2.422724 1.544220 0.000000 11 N 3.640271 8.138562 8.137490 6.697465 6.027496 12 N 2.665964 7.409243 7.136750 5.621221 5.128673 13 N 1.341455 5.285627 4.919864 3.468579 3.036086 14 N 2.294880 5.406611 5.715084 4.545126 3.658085 15 N 1.380903 3.536463 3.702782 2.514291 1.448832 16 O 5.430729 2.470864 1.412020 2.426215 3.260155 17 O 3.492855 3.580545 2.441580 1.400871 2.464356 18 O 12.716842 8.738779 9.984068 11.097624 10.654194 19 O 12.567030 8.691577 9.747544 10.816686 10.592856 20 O 8.487930 4.823286 6.266283 7.146654 6.492521 21 O 10.935001 6.276972 6.946386 8.367385 8.543277 22 O 13.691130 9.304584 10.259679 11.557474 11.449332 23 O 7.828796 4.598537 5.751898 6.448307 6.068720 24 O 10.564718 6.458233 7.156497 8.315567 8.466673 25 O 3.634297 1.431068 2.419905 2.358764 1.412768 26 O 6.470377 2.396016 3.806544 4.709763 4.254560 27 O 11.070987 6.798886 7.871700 9.078490 8.873093 28 O 8.805193 4.407637 5.428643 6.639960 6.534578 29 P 12.587327 8.405763 9.484036 10.677177 10.445064 30 P 7.772214 3.914791 5.200752 6.118737 5.711969 31 P 10.303619 5.916731 6.773598 8.033737 8.058435 32 H 3.200940 7.256104 6.720292 5.278658 5.061151 33 H 3.233704 3.776724 4.464874 3.800893 2.851297 34 H 6.731196 2.148706 2.751193 4.079380 4.344793 35 H 5.706630 2.155572 2.897581 3.621663 3.668413 36 H 5.274212 1.099390 2.163992 3.106191 2.795263 37 H 5.351091 2.210878 1.100402 2.183872 3.266459 38 H 3.322697 2.987350 2.172606 1.102179 2.146221 39 H 2.720265 2.761790 2.883827 2.157103 1.099046 40 H 4.418017 9.043384 8.968545 7.489440 6.880077 41 H 4.003420 8.151302 8.280585 6.920787 6.184998 42 H 6.326557 2.718915 1.944409 3.266274 4.038825 43 H 2.807893 4.187530 3.264889 1.939883 2.543085 44 H 12.084955 8.328027 9.646970 10.664108 10.123194 45 H 13.488712 9.648167 10.680571 11.748897 11.541614 46 H 8.281586 5.115846 6.620651 7.319115 6.497729 47 H 10.908891 6.261106 6.719799 8.168044 8.518059 11 12 13 14 15 11 N 0.000000 12 N 2.323725 0.000000 13 N 4.175575 2.415707 0.000000 14 N 3.084616 3.722506 3.590994 0.000000 15 N 4.625015 4.026157 2.440604 2.258609 0.000000 16 O 9.007148 7.706929 5.347280 6.809166 4.640682 17 O 6.870299 5.371316 3.131788 5.270079 3.253247 18 O 15.156817 15.295819 13.599890 12.119143 11.362717 19 O 14.812555 15.116718 13.531524 11.759751 11.196095 20 O 11.047462 11.061428 9.374315 8.027716 7.152140 21 O 13.945611 13.585832 11.549364 10.925437 9.599288 22 O 16.354619 16.333365 14.479855 13.270581 12.314175 23 O 10.054230 10.337176 8.867081 6.986511 6.476667 24 O 13.103583 13.133400 11.397656 10.071270 9.212605 25 O 6.848660 6.299030 4.378163 4.066686 2.309852 26 O 9.389881 9.124149 7.257913 6.374214 5.106515 27 O 13.731274 13.706920 11.891370 10.649328 9.693359 28 O 11.655701 11.458294 9.564013 8.597900 7.434847 29 P 15.112331 15.202801 13.448832 12.033659 11.209348 30 P 10.392653 10.386333 8.671001 7.314808 6.394414 31 P 13.059852 12.940285 11.074031 9.993905 8.933515 32 H 4.378357 2.055976 2.062171 5.117429 4.469166 33 H 5.214015 5.512573 4.499811 2.130496 2.148419 34 H 9.896898 9.352075 7.297408 7.015925 5.446386 35 H 8.513826 8.289195 6.522146 5.550609 4.376196 36 H 8.736964 7.859074 5.638298 6.101243 4.129370 37 H 8.597752 7.734374 5.649946 6.137729 4.353849 38 H 6.362804 5.550514 3.725467 4.188265 2.586146 39 H 6.307199 5.120168 2.869457 4.266565 2.070686 40 H 1.007932 2.512183 4.727032 4.088944 5.515215 41 H 1.007445 3.241012 4.786765 2.813140 4.739598 42 H 9.893724 8.657264 6.301455 7.568749 5.443785 43 H 6.069223 4.441020 2.234481 4.798705 2.934075 44 H 14.402051 14.624765 13.015412 11.389824 10.744551 45 H 15.659120 16.020941 14.468632 12.622440 12.121683 46 H 10.612981 10.774686 9.242492 7.641068 6.984460 47 H 13.955905 13.529812 11.470276 10.982480 9.602460 16 17 18 19 20 16 O 0.000000 17 O 2.577764 0.000000 18 O 10.488216 12.303543 0.000000 19 O 10.460866 12.098863 2.558143 0.000000 20 O 6.940597 8.378933 4.262077 4.836928 0.000000 21 O 7.211446 9.377540 4.674926 4.378869 4.539778 22 O 10.646561 12.690772 2.558888 2.622836 5.714231 23 O 6.817927 7.823690 5.551621 4.798428 2.615835 24 O 7.873639 9.523343 4.842208 3.270846 4.506366 25 O 3.452868 3.578187 9.259411 9.214666 5.096173 26 O 4.613111 5.952882 6.430531 6.464906 2.477898 27 O 8.395889 10.268574 2.465097 2.445874 3.209353 28 O 6.034184 7.827640 4.700312 4.448897 2.470284 29 P 10.006513 11.880794 1.592641 1.597083 4.473466 30 P 6.044110 7.414799 5.101179 4.922640 1.594754 31 P 7.330855 9.201402 4.057271 3.327621 3.558003 32 H 6.924151 4.553837 15.636717 15.592162 11.405267 33 H 5.705864 4.965157 10.045723 9.682610 5.976253 34 H 3.442345 5.184693 7.402666 7.068317 4.175347 35 H 4.117694 4.968809 7.867951 7.272422 4.269265 36 H 2.442712 3.970565 8.595639 8.852148 4.744086 37 H 2.074780 3.055741 9.902920 9.410197 6.427603 38 H 3.278284 2.086358 11.268330 10.749124 7.383141 39 H 3.263396 2.538823 11.031759 11.194971 6.867877 40 H 9.771328 7.527033 16.156104 15.819737 12.037132 41 H 9.263888 7.281185 14.710981 14.301221 10.691669 42 H 0.969498 3.523980 9.958557 9.954108 6.677820 43 H 3.480082 0.973399 12.912055 12.731902 8.872300 44 H 10.234448 11.903907 0.969411 2.704543 3.655801 45 H 11.393962 13.033367 2.989245 0.969655 5.772038 46 H 7.380435 8.573399 4.668747 5.260141 0.970226 47 H 6.949399 9.120311 5.595852 5.033111 5.230032 21 22 23 24 25 21 O 0.000000 22 O 3.657779 0.000000 23 O 4.887888 6.428851 0.000000 24 O 2.612186 4.160768 3.533935 0.000000 25 O 7.368309 10.116688 4.726799 7.233735 0.000000 26 O 4.786988 7.252062 2.615909 4.763324 2.881893 27 O 2.458383 2.640719 3.935427 2.646600 7.516803 28 O 2.483120 4.943498 2.630557 2.615787 5.229885 29 P 3.559772 1.467509 5.167474 3.536536 9.071998 30 P 4.080402 5.985417 1.472428 3.593385 4.316650 31 P 1.590843 3.631729 3.482343 1.467518 6.778057 32 H 13.508446 16.508210 10.921005 13.409132 6.425879 33 H 8.845738 11.141844 4.898130 8.004301 2.507209 34 H 4.302731 7.531663 3.699633 4.506022 3.339967 35 H 5.506200 8.306808 2.963080 4.883495 2.583493 36 H 6.222284 9.216872 5.099364 6.804500 2.072604 37 H 6.580195 9.962976 5.565719 6.600922 3.117511 38 H 8.549217 11.680021 6.290063 8.175308 2.762789 39 H 8.972307 11.884979 6.816748 9.162420 2.104152 40 H 14.917889 17.357558 11.061094 14.092333 7.775829 41 H 13.713988 15.962602 9.597802 12.723549 6.821493 42 H 6.460946 9.958890 6.674279 7.339582 3.955351 43 H 10.200603 13.430327 8.302684 10.250924 3.868283 44 H 4.994939 3.401674 4.974412 4.886729 8.717941 45 H 5.105280 2.762717 5.686360 3.990211 10.166174 46 H 5.480729 6.394662 2.750776 5.201462 5.118742 47 H 0.969699 4.375469 5.237443 2.730496 7.433195 26 27 28 29 30 26 O 0.000000 27 O 4.645919 0.000000 28 O 2.466800 2.452331 0.000000 29 P 6.203306 1.619239 4.057414 0.000000 30 P 1.592202 3.348091 1.616118 4.817399 0.000000 31 P 4.063570 1.603136 1.615525 2.955920 2.957129 32 H 9.298849 13.931809 11.590909 15.496736 10.729068 33 H 4.318366 8.520667 6.485866 9.915983 5.188407 34 H 2.070265 5.173319 2.738399 6.774391 2.937129 35 H 2.079663 5.795636 3.456990 7.323323 2.856696 36 H 2.576301 6.775847 4.504127 8.376720 4.140971 37 H 3.999698 7.658031 5.227074 9.241009 5.166344 38 H 4.970011 9.203527 6.782243 10.767079 6.207741 39 H 4.743403 9.339210 7.046748 10.916139 6.280870 40 H 10.366199 14.732630 12.643117 16.118220 11.391737 41 H 9.173012 13.358522 11.376247 14.682932 10.049267 42 H 4.477868 7.826384 5.542481 9.416305 5.793828 43 H 6.499906 10.952888 8.524070 12.558026 7.966771 44 H 5.963497 2.604502 4.514767 2.171383 4.609454 45 H 7.430936 3.324748 5.394134 2.152887 5.883206 46 H 2.873126 3.972740 3.343016 5.068263 2.139071 47 H 5.073452 3.329470 2.931703 4.382878 4.528844 31 32 33 34 35 31 P 0.000000 32 H 13.094907 0.000000 33 H 7.878276 6.431648 0.000000 34 H 4.022795 9.248693 5.122525 0.000000 35 H 4.746710 8.536472 3.596503 1.786086 0.000000 36 H 6.041831 7.530881 4.546748 2.546794 3.062273 37 H 6.402738 7.409740 4.811772 2.515792 2.658225 38 H 8.086154 5.492615 3.513185 4.292707 3.482777 39 H 8.610639 4.747438 3.707892 4.900148 4.521225 40 H 14.052007 4.489142 6.216463 10.832346 9.478546 41 H 12.734827 5.273497 4.892948 9.797039 8.306641 42 H 6.738101 7.890882 6.278442 3.080009 4.152480 43 H 9.941511 3.589269 4.880076 5.954687 5.543241 44 H 4.135363 15.052012 9.349065 7.153627 7.436411 45 H 4.184758 16.528875 10.564266 7.994409 8.185915 46 H 4.401428 11.257993 5.663569 4.787143 4.569009 47 H 2.146663 13.389844 8.950105 4.185330 5.457876 36 37 38 39 40 36 H 0.000000 37 H 2.960950 0.000000 38 H 3.875670 2.307432 0.000000 39 H 2.846640 3.898282 3.019059 0.000000 40 H 9.615656 9.436016 7.171840 7.086031 0.000000 41 H 8.800859 8.683590 6.506833 6.579839 1.748988 42 H 2.550430 2.278635 4.006927 4.074040 10.681479 43 H 4.574152 3.906004 2.431746 2.516232 6.671627 44 H 8.222410 9.613802 10.814504 10.515541 15.398675 45 H 9.817625 10.310786 11.653157 12.156614 16.664743 46 H 5.085671 6.850558 7.521306 6.875164 11.598716 47 H 6.283047 6.235953 8.306132 8.981452 14.913502 41 42 43 44 45 41 H 0.000000 42 H 10.105684 0.000000 43 H 6.561186 4.442581 0.000000 44 H 13.929761 9.782888 12.458507 0.000000 45 H 15.120743 10.872102 13.669461 3.255910 0.000000 46 H 10.206757 7.228806 8.972018 3.912293 6.152675 47 H 13.756945 6.165330 9.982753 5.909263 5.713834 46 47 46 H 0.000000 47 H 6.162132 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.763070 0.378803 -0.531081 2 6 0 -3.966730 -1.577100 0.323451 3 6 0 0.040909 0.929887 0.213204 4 6 0 -6.088795 -1.563149 0.218503 5 6 0 -7.484568 -1.770522 0.267554 6 6 0 -5.683821 -0.317199 -0.264054 7 6 0 -1.229496 1.390667 -0.468107 8 6 0 -1.987698 2.511457 0.314172 9 6 0 -3.412137 1.920102 0.482697 10 6 0 -3.434240 0.768792 -0.546192 11 7 0 -8.026114 -2.929349 0.706466 12 7 0 -8.306041 -0.777712 -0.125276 13 7 0 -6.468775 0.709653 -0.623115 14 7 0 -5.001352 -2.336896 0.585377 15 7 0 -4.305078 -0.332446 -0.188380 16 8 0 -2.053851 3.719335 -0.414152 17 8 0 -4.399358 2.888508 0.259041 18 8 0 6.892828 -1.618573 -1.625083 19 8 0 6.740593 -1.785142 0.923088 20 8 0 2.646977 -1.248107 -1.596786 21 8 0 4.950019 2.164540 0.316174 22 8 0 7.996960 0.213214 -0.220320 23 8 0 1.944266 -1.646797 0.891152 24 8 0 4.580136 0.341908 2.150490 25 8 0 -2.112683 0.271617 -0.593260 26 8 0 0.761042 0.074538 -0.683639 27 8 0 5.386061 -0.170316 -0.317830 28 8 0 3.072181 0.566176 0.024904 29 15 0 6.895881 -0.754641 -0.287130 30 15 0 2.079488 -0.686081 -0.216451 31 15 0 4.522813 0.687803 0.725471 32 1 0 -8.473973 1.155476 -0.804704 33 1 0 -2.930842 -1.850142 0.462604 34 1 0 0.665345 1.797829 0.459650 35 1 0 -0.196562 0.387129 1.135778 36 1 0 -0.998813 1.784719 -1.468190 37 1 0 -1.535432 2.677424 1.303513 38 1 0 -3.490182 1.464634 1.483325 39 1 0 -3.778929 1.174195 -1.507826 40 1 0 -9.029021 -3.027935 0.726109 41 1 0 -7.433139 -3.688889 1.000448 42 1 0 -1.166080 4.108585 -0.430712 43 1 0 -5.244905 2.431499 0.105098 44 1 0 6.161201 -2.252437 -1.677007 45 1 0 7.601926 -2.099270 1.238778 46 1 0 2.253489 -2.110766 -1.802523 47 1 0 4.691230 2.811351 0.990696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3386048 0.0381959 0.0356876 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3859.7058957267 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.64195552 A.U. after 14 cycles Convg = 0.9775D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010703539 RMS 0.002007240 Step number 5 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00236 0.00302 0.00904 0.01024 0.01335 Eigenvalues --- 0.01350 0.01839 0.02100 0.02185 0.02233 Eigenvalues --- 0.02240 0.02275 0.02344 0.02358 0.02381 Eigenvalues --- 0.02437 0.02473 0.02877 0.02880 0.03040 Eigenvalues --- 0.03753 0.04296 0.05045 0.05139 0.05176 Eigenvalues --- 0.05288 0.05332 0.05336 0.05376 0.05385 Eigenvalues --- 0.05413 0.05449 0.05482 0.05497 0.05517 Eigenvalues --- 0.05538 0.05791 0.05850 0.06039 0.06206 Eigenvalues --- 0.07694 0.08309 0.10144 0.11587 0.13365 Eigenvalues --- 0.13686 0.13737 0.13822 0.13939 0.14203 Eigenvalues --- 0.14338 0.14733 0.15489 0.15809 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16008 0.16045 0.16553 0.16879 Eigenvalues --- 0.17087 0.17727 0.19044 0.19819 0.21218 Eigenvalues --- 0.21390 0.21468 0.21650 0.21693 0.22026 Eigenvalues --- 0.22120 0.23522 0.23678 0.24446 0.24900 Eigenvalues --- 0.24994 0.24998 0.25001 0.25038 0.25114 Eigenvalues --- 0.25768 0.25961 0.27412 0.28016 0.28515 Eigenvalues --- 0.33888 0.34021 0.34161 0.34192 0.34241 Eigenvalues --- 0.34273 0.38611 0.38830 0.39855 0.40401 Eigenvalues --- 0.41364 0.41577 0.43262 0.44030 0.44436 Eigenvalues --- 0.49502 0.50282 0.50744 0.51056 0.51145 Eigenvalues --- 0.51995 0.52315 0.53255 0.54556 0.55837 Eigenvalues --- 0.56932 0.61322 0.62225 0.62465 0.64751 Eigenvalues --- 0.76822 0.76872 0.77459 0.80433 0.92523 Eigenvalues --- 0.93948 0.94816 0.96531 0.97781 0.98882 Eigenvalues --- 0.99006 0.99224 0.99553 0.99977 1.01548 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.953 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.29977 -0.29977 Cosine: 0.953 > 0.500 Length: 1.049 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.21213454 RMS(Int)= 0.02007661 Iteration 2 RMS(Cart)= 0.09235426 RMS(Int)= 0.00242153 Iteration 3 RMS(Cart)= 0.00556760 RMS(Int)= 0.00026669 Iteration 4 RMS(Cart)= 0.00001295 RMS(Int)= 0.00026666 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026666 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53323 -0.00050 -0.00240 -0.00141 -0.00371 2.52953 R2 2.53049 0.00070 -0.00016 0.00178 0.00170 2.53219 R3 2.05579 -0.00007 0.00827 -0.00052 0.00775 2.06354 R4 2.47571 0.00235 -0.00369 0.00529 0.00161 2.47732 R5 2.62231 -0.00107 0.00413 -0.00224 0.00176 2.62406 R6 2.04141 -0.00029 0.00664 -0.00125 0.00540 2.04681 R7 2.85994 0.00091 -0.00358 0.00366 0.00008 2.86003 R8 2.70867 0.00435 0.01492 0.00997 0.02489 2.73357 R9 2.07352 -0.00007 -0.00056 -0.00036 -0.00093 2.07259 R10 2.07192 -0.00045 -0.00015 -0.00180 -0.00195 2.06997 R11 2.66819 0.00010 0.00039 -0.00011 0.00021 2.66840 R12 2.63835 -0.00041 -0.00045 -0.00224 -0.00270 2.63566 R13 2.61563 -0.00042 0.00559 -0.00047 0.00529 2.62092 R14 2.55553 -0.00143 0.00407 -0.00261 0.00145 2.55699 R15 2.54574 0.00108 0.00010 0.00265 0.00277 2.54851 R16 2.53498 0.00167 -0.00002 0.00408 0.00403 2.53901 R17 2.60953 -0.00294 0.00400 -0.00657 -0.00270 2.60682 R18 2.95366 0.00036 0.00341 0.00340 0.00655 2.96021 R19 2.70433 0.00115 0.00004 0.00641 0.00639 2.71072 R20 2.07755 -0.00040 0.00021 -0.00154 -0.00133 2.07621 R21 2.93190 0.00155 0.00211 0.00487 0.00689 2.93878 R22 2.66833 -0.00018 -0.00309 -0.00094 -0.00403 2.66430 R23 2.07946 -0.00028 0.00067 -0.00103 -0.00036 2.07910 R24 2.91815 -0.00080 0.00027 -0.00593 -0.00547 2.91268 R25 2.64726 -0.00111 -0.00441 -0.00379 -0.00819 2.63907 R26 2.08282 0.00019 0.00129 0.00072 0.00201 2.08482 R27 2.73790 0.00186 0.00269 0.00611 0.00880 2.74669 R28 2.66974 -0.00161 -0.00447 -0.00502 -0.00924 2.66051 R29 2.07690 0.00064 0.00045 0.00246 0.00291 2.07981 R30 1.90472 0.00039 0.00825 0.00016 0.00841 1.91313 R31 1.90379 0.00046 0.00825 0.00028 0.00852 1.91232 R32 1.83209 0.00027 -0.00117 0.00058 -0.00059 1.83150 R33 1.83946 0.00456 0.00025 0.01125 0.01150 1.85096 R34 3.00966 0.00868 0.02121 0.01238 0.03359 3.04325 R35 1.83192 0.00236 0.01096 0.00328 0.01425 1.84617 R36 3.01805 0.01015 0.02373 0.01443 0.03816 3.05621 R37 1.83238 0.00229 0.01163 0.00329 0.01492 1.84730 R38 3.01365 0.00958 0.02308 0.01369 0.03677 3.05042 R39 1.83346 0.00200 0.01126 0.00287 0.01413 1.84759 R40 3.00626 0.00857 0.02226 0.01234 0.03460 3.04086 R41 1.83246 0.00196 0.01114 0.00287 0.01402 1.84648 R42 2.77319 0.00034 0.00131 0.00053 0.00184 2.77503 R43 2.78249 0.00042 0.00169 0.00073 0.00242 2.78490 R44 2.77321 0.00069 0.00136 0.00097 0.00233 2.77554 R45 3.00883 0.00656 0.01968 0.01003 0.02972 3.03854 R46 3.05992 0.01070 0.02455 0.01555 0.04010 3.10002 R47 3.02949 0.00746 0.02103 0.01135 0.03238 3.06187 R48 3.05402 0.00992 0.02314 0.01471 0.03785 3.09187 R49 3.05290 0.00952 0.02343 0.01370 0.03713 3.09003 A1 2.24652 -0.00093 0.00810 -0.00590 0.00199 2.24850 A2 2.01240 0.00075 -0.00430 0.00510 0.00050 2.01289 A3 2.02410 0.00020 -0.00385 0.00162 -0.00253 2.02157 A4 1.98381 -0.00094 0.00237 -0.00366 -0.00304 1.98077 A5 2.19561 0.00021 0.00466 -0.00017 0.00396 2.19957 A6 2.10369 0.00071 -0.00674 0.00282 -0.00449 2.09920 A7 1.89837 0.00009 -0.00546 -0.00095 -0.00640 1.89197 A8 1.91557 0.00042 0.00345 0.00698 0.01034 1.92592 A9 1.92593 -0.00030 0.00547 -0.00376 0.00162 1.92754 A10 1.90355 -0.00021 -0.00288 -0.00177 -0.00461 1.89893 A11 1.91760 -0.00014 -0.00245 -0.00396 -0.00639 1.91121 A12 1.90270 0.00014 0.00192 0.00347 0.00525 1.90795 A13 2.01509 0.00032 -0.00336 0.00091 -0.00248 2.01261 A14 2.32587 0.00027 0.00076 0.00285 0.00398 2.32985 A15 1.94185 -0.00059 0.00250 -0.00376 -0.00167 1.94018 A16 2.13294 0.00030 0.00028 0.00127 0.00162 2.13456 A17 2.07651 -0.00005 0.00106 -0.00046 0.00046 2.07697 A18 2.07370 -0.00025 -0.00135 -0.00082 -0.00211 2.07159 A19 2.22170 -0.00071 0.00665 -0.00269 0.00398 2.22568 A20 1.83466 0.00102 -0.00197 0.00433 0.00147 1.83614 A21 2.22352 -0.00027 -0.00555 0.00093 -0.00431 2.21921 A22 1.98254 0.00078 0.00047 0.00725 0.00807 1.99061 A23 1.89583 0.00077 -0.00351 0.00943 0.00622 1.90206 A24 1.92038 -0.00085 0.00254 -0.01009 -0.00769 1.91269 A25 1.88086 -0.00111 0.00357 -0.00204 0.00068 1.88155 A26 1.87554 0.00037 -0.00489 0.00236 -0.00245 1.87309 A27 1.90733 -0.00001 0.00194 -0.00744 -0.00532 1.90201 A28 1.79919 0.00053 -0.00133 0.00040 -0.00194 1.79726 A29 1.95840 -0.00103 0.00185 -0.00664 -0.00457 1.95383 A30 1.93774 0.00022 -0.00224 -0.00087 -0.00281 1.93493 A31 1.91672 0.00054 -0.00521 0.00893 0.00407 1.92079 A32 1.91471 -0.00028 -0.00021 0.00030 0.00035 1.91505 A33 1.93262 0.00006 0.00642 -0.00164 0.00456 1.93718 A34 1.79768 -0.00071 -0.00137 -0.01021 -0.01228 1.78540 A35 1.94570 0.00154 -0.00128 0.02214 0.02106 1.96676 A36 1.89772 -0.00017 -0.00183 -0.00555 -0.00732 1.89040 A37 1.98115 -0.00073 0.00015 -0.00477 -0.00423 1.97692 A38 1.87107 0.00051 -0.00334 0.00204 -0.00133 1.86975 A39 1.96136 -0.00047 0.00683 -0.00472 0.00198 1.96334 A40 1.99407 -0.00205 -0.00271 -0.01178 -0.01431 1.97976 A41 1.84542 0.00089 0.00583 0.00177 0.00731 1.85273 A42 1.88857 -0.00004 -0.00316 -0.00460 -0.00789 1.88068 A43 1.87863 0.00103 -0.00553 0.01912 0.01375 1.89238 A44 1.88384 0.00076 -0.00140 0.00588 0.00429 1.88813 A45 1.97582 -0.00068 0.00746 -0.01125 -0.00373 1.97208 A46 2.08128 0.00001 -0.00052 0.00003 -0.00049 2.08079 A47 2.10024 0.00006 -0.00032 0.00048 0.00015 2.10039 A48 2.10160 -0.00007 0.00084 -0.00048 0.00036 2.10197 A49 2.06814 0.00056 -0.00362 0.00332 -0.00025 2.06789 A50 1.93698 0.00081 -0.00913 0.00497 -0.00423 1.93275 A51 1.81652 -0.00023 -0.00213 0.00226 -0.00073 1.81579 A52 1.84789 0.00075 -0.00060 0.00187 -0.00004 1.84785 A53 2.24758 0.00367 0.00364 0.01887 0.02260 2.27018 A54 2.18731 -0.00443 -0.00312 -0.02186 -0.02473 2.16258 A55 1.88532 -0.00038 0.00494 -0.00316 0.00178 1.88710 A56 1.88899 -0.00145 0.00479 -0.01211 -0.00732 1.88166 A57 1.98355 -0.00040 -0.01611 -0.00730 -0.02341 1.96014 A58 1.94912 0.00057 -0.01634 0.00116 -0.01517 1.93395 A59 1.93111 0.00052 -0.01525 0.00084 -0.01442 1.91670 A60 1.94824 0.00029 -0.01466 -0.00102 -0.01569 1.93255 A61 1.87466 0.00076 0.00170 0.00220 0.00303 1.87769 A62 2.11473 -0.00190 -0.01304 -0.01184 -0.02488 2.08985 A63 2.32254 -0.00182 0.00123 -0.01361 -0.01238 2.31016 A64 2.31128 0.00006 -0.00086 -0.00582 -0.00668 2.30461 A65 1.86125 0.00012 -0.00098 -0.00104 -0.00245 1.85881 A66 1.97953 0.00079 0.00561 0.00452 0.01011 1.98963 A67 1.74979 -0.00092 -0.01178 -0.00487 -0.01680 1.73299 A68 2.05331 -0.00074 0.00811 -0.00415 0.00392 2.05723 A69 1.72799 0.00093 -0.01389 0.00455 -0.00948 1.71851 A70 2.05157 -0.00019 0.00846 0.00066 0.00922 2.06080 A71 2.04185 -0.00044 0.01053 -0.00334 0.00718 2.04903 A72 1.78140 -0.00006 -0.00778 -0.00287 -0.01098 1.77042 A73 1.75561 -0.00008 -0.01183 0.00012 -0.01194 1.74367 A74 2.04471 0.00009 0.01123 0.00103 0.01224 2.05695 A75 2.03716 0.00015 0.00204 0.00228 0.00442 2.04158 A76 1.75412 0.00039 -0.00942 0.00291 -0.00679 1.74733 A77 2.04670 -0.00046 0.01267 -0.00428 0.00839 2.05509 A78 1.75671 0.00083 -0.01061 0.00416 -0.00671 1.75000 A79 1.77159 -0.00065 -0.00715 -0.00571 -0.01318 1.75841 A80 2.07687 -0.00077 0.00434 -0.00255 0.00187 2.07873 A81 2.02463 0.00077 0.00726 0.00482 0.01209 2.03672 A82 1.73250 0.00039 -0.01199 0.00407 -0.00816 1.72434 D1 0.01372 0.00042 0.00145 0.02444 0.02587 0.03959 D2 -3.10720 -0.00042 0.00792 -0.02632 -0.01849 -3.12569 D3 0.02103 -0.00045 0.00412 -0.02656 -0.02253 -0.00150 D4 -3.14135 0.00040 -0.00238 0.02452 0.02204 -3.11931 D5 0.00898 -0.00156 0.01028 -0.08974 -0.07941 -0.07043 D6 -3.11962 -0.00002 -0.00021 0.00007 -0.00035 -3.11997 D7 -0.00940 0.00192 -0.01329 0.11361 0.10021 0.09082 D8 3.10264 0.00126 -0.01740 0.07198 0.05368 -3.12686 D9 3.11996 0.00047 -0.00307 0.02902 0.02626 -3.13696 D10 -0.05119 -0.00019 -0.00718 -0.01261 -0.02027 -0.07146 D11 -2.97728 -0.00059 0.03133 -0.13287 -0.10175 -3.07904 D12 1.21322 -0.00023 0.02896 -0.14150 -0.11229 1.10094 D13 -0.87397 -0.00019 0.02720 -0.13219 -0.10501 -0.97898 D14 -0.89601 -0.00055 0.02659 -0.13147 -0.10515 -1.00116 D15 -2.98869 -0.00019 0.02421 -0.14010 -0.11569 -3.10437 D16 1.20730 -0.00015 0.02245 -0.13078 -0.10841 1.09889 D17 1.20120 -0.00030 0.03438 -0.12509 -0.09088 1.11032 D18 -0.89147 0.00006 0.03201 -0.13372 -0.10141 -0.99289 D19 -2.97867 0.00010 0.03025 -0.12441 -0.09413 -3.07281 D20 -3.04163 0.00058 0.00913 0.01971 0.02883 -3.01280 D21 1.15278 0.00014 0.00997 0.01286 0.02280 1.17558 D22 -0.93181 0.00018 0.01089 0.01208 0.02301 -0.90880 D23 3.13670 -0.00008 0.00079 -0.00456 -0.00375 3.13295 D24 -0.01469 -0.00012 -0.00042 -0.00588 -0.00625 -0.02094 D25 -0.03782 -0.00009 -0.00556 -0.00484 -0.01028 -0.04811 D26 3.09398 -0.00012 -0.00677 -0.00616 -0.01278 3.08119 D27 0.05664 0.00001 0.00725 0.00192 0.00921 0.06585 D28 3.11564 0.00053 -0.00936 0.03404 0.02466 3.14030 D29 -3.05922 -0.00000 0.01222 0.00203 0.01417 -3.04505 D30 -0.00022 0.00052 -0.00440 0.03415 0.02963 0.02941 D31 -3.11493 0.00060 0.00277 0.03253 0.03543 -3.07950 D32 -0.00524 0.00061 -0.00341 0.03231 0.02908 0.02384 D33 3.13732 -0.00005 0.01115 -0.00281 0.00835 -3.13751 D34 -0.01631 0.00002 0.01062 0.00032 0.01096 -0.00535 D35 0.00551 -0.00002 0.01234 -0.00150 0.01083 0.01634 D36 3.13506 0.00005 0.01181 0.00164 0.01343 -3.13469 D37 -0.01605 -0.00011 -0.00328 -0.00560 -0.00883 -0.02488 D38 3.11609 -0.00014 -0.00444 -0.00687 -0.01121 3.10487 D39 -0.05772 0.00022 -0.00868 0.01241 0.00375 -0.05397 D40 -3.09889 -0.00046 0.01140 -0.02673 -0.01536 -3.11425 D41 0.00533 -0.00137 0.01004 -0.08314 -0.07317 -0.06784 D42 -3.10802 -0.00090 0.01390 -0.04423 -0.03127 -3.13929 D43 3.06422 -0.00087 -0.00634 -0.05121 -0.05727 3.00694 D44 -0.04913 -0.00041 -0.00249 -0.01230 -0.01537 -0.06451 D45 -2.18596 -0.00020 0.01788 0.04169 0.05956 -2.12640 D46 2.03613 -0.00066 0.02393 0.03409 0.05807 2.09420 D47 -0.13695 -0.00013 0.01584 0.04186 0.05761 -0.07934 D48 -0.08481 0.00050 0.01624 0.05670 0.07305 -0.01176 D49 -2.14591 0.00004 0.02229 0.04909 0.07156 -2.07435 D50 1.96420 0.00057 0.01420 0.05686 0.07110 2.03530 D51 1.96882 0.00011 0.01784 0.04813 0.06588 2.03470 D52 -0.09228 -0.00035 0.02389 0.04053 0.06439 -0.02789 D53 -2.26536 0.00017 0.01580 0.04830 0.06393 -2.20143 D54 2.61523 0.00008 -0.01827 -0.02345 -0.04177 2.57346 D55 0.46034 -0.00067 -0.01893 -0.03674 -0.05589 0.40446 D56 -1.57263 -0.00049 -0.01612 -0.03444 -0.05054 -1.62316 D57 -0.28011 0.00015 -0.00739 -0.05305 -0.06034 -0.34044 D58 -2.41049 0.00066 -0.00605 -0.05263 -0.05859 -2.46908 D59 1.70092 0.00032 -0.01258 -0.05776 -0.07033 1.63060 D60 1.80998 -0.00050 -0.00848 -0.05632 -0.06479 1.74518 D61 -0.32040 0.00001 -0.00715 -0.05590 -0.06305 -0.38345 D62 -2.49218 -0.00033 -0.01367 -0.06104 -0.07478 -2.56696 D63 -2.34528 -0.00026 -0.00398 -0.05239 -0.05622 -2.40150 D64 1.80752 0.00025 -0.00265 -0.05197 -0.05447 1.75305 D65 -0.36425 -0.00008 -0.00917 -0.05711 -0.06621 -0.43046 D66 -1.24501 -0.00010 -0.02555 -0.03027 -0.05629 -1.30130 D67 3.04810 -0.00048 -0.02182 -0.03236 -0.05374 2.99436 D68 0.93089 -0.00053 -0.02236 -0.03758 -0.05991 0.87099 D69 2.63309 0.00039 -0.00602 0.05494 0.04885 2.68194 D70 0.57052 -0.00032 -0.00158 0.03683 0.03520 0.60572 D71 -1.55137 0.00001 -0.01191 0.05156 0.03975 -1.51162 D72 -1.54379 0.00142 -0.00838 0.07268 0.06422 -1.47957 D73 2.67682 0.00071 -0.00394 0.05456 0.05057 2.72740 D74 0.55493 0.00103 -0.01427 0.06929 0.05512 0.61005 D75 0.63270 0.00070 -0.00198 0.06491 0.06292 0.69563 D76 -1.42986 -0.00001 0.00246 0.04679 0.04927 -1.38059 D77 2.73142 0.00031 -0.00787 0.06152 0.05382 2.78525 D78 2.84303 -0.00102 -0.04901 -0.06490 -0.11422 2.72881 D79 0.82240 -0.00068 -0.04650 -0.06377 -0.11002 0.71238 D80 -1.30459 -0.00044 -0.04739 -0.05925 -0.10658 -1.41117 D81 -1.80107 -0.00228 -0.06734 -0.19534 -0.26258 -2.06365 D82 1.30568 -0.00295 -0.07215 -0.24387 -0.31594 0.98973 D83 0.24248 -0.00169 -0.06541 -0.18728 -0.25283 -0.01036 D84 -2.93396 -0.00235 -0.07022 -0.23580 -0.30620 3.04303 D85 2.38075 -0.00146 -0.06050 -0.18616 -0.24659 2.13416 D86 -0.79569 -0.00212 -0.06532 -0.23469 -0.29995 -1.09564 D87 -0.64982 0.00011 0.01261 -0.00267 0.01019 -0.63963 D88 -2.78793 0.00148 0.01547 -0.00004 0.01550 -2.77242 D89 1.41478 0.00026 0.01631 -0.01334 0.00316 1.41794 D90 0.86456 0.00072 -0.00832 0.01128 0.00302 0.86758 D91 -3.13069 0.00044 0.00572 0.00836 0.01414 -3.11655 D92 -0.92818 0.00002 0.01128 0.00834 0.01951 -0.90868 D93 1.56371 0.00161 0.02461 0.02853 0.05309 1.61681 D94 -0.68203 0.00100 0.01163 0.02655 0.03810 -0.64393 D95 -2.91093 0.00097 0.00660 0.02465 0.03137 -2.87955 D96 0.73628 -0.00034 0.00105 -0.00790 -0.00678 0.72951 D97 -1.51941 -0.00011 -0.01436 -0.00457 -0.01874 -1.53814 D98 2.96131 -0.00049 0.00121 -0.00697 -0.00602 2.95529 D99 -0.61133 0.00105 0.01278 0.02858 0.04132 -0.57001 D100 -2.89213 0.00169 0.00710 0.03141 0.03871 -2.85342 D101 1.61332 0.00123 0.02455 0.02746 0.05184 1.66516 D102 -2.95639 -0.00144 -0.00182 -0.03056 -0.03253 -2.98892 D103 1.07290 -0.00087 -0.01678 -0.02448 -0.04130 1.03159 D104 -1.15275 -0.00143 -0.01919 -0.03035 -0.04935 -1.20209 D105 3.03129 0.00123 0.00989 0.02676 0.03699 3.06828 D106 1.13123 0.00109 0.01793 0.02784 0.04544 1.17667 D107 -1.09884 0.00143 0.01311 0.02920 0.04230 -1.05654 D108 1.51956 0.00061 0.01485 0.01477 0.02940 1.54896 D109 -0.74211 0.00105 0.00403 0.01867 0.02270 -0.71942 D110 -2.95426 0.00021 0.00159 0.01067 0.01249 -2.94178 D111 -1.51339 -0.00043 -0.01345 -0.01386 -0.02710 -1.54050 D112 0.71472 -0.00097 -0.00786 -0.01662 -0.02447 0.69024 D113 2.94533 -0.00045 0.00052 -0.01160 -0.01130 2.93403 D114 2.95871 -0.00008 -0.01263 -0.00708 -0.01951 2.93919 D115 -1.08561 -0.00069 0.00261 -0.01394 -0.01130 -1.09691 D116 1.16166 -0.00090 0.00354 -0.01120 -0.00788 1.15378 Item Value Threshold Converged? Maximum Force 0.010704 0.002500 NO RMS Force 0.002007 0.001667 NO Maximum Displacement 1.858288 0.010000 NO RMS Displacement 0.284468 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.353421 0.000000 3 C 7.669370 4.819620 0.000000 4 C 2.672360 2.127006 6.598547 0.000000 5 C 2.309161 3.525976 7.934590 1.412057 0.000000 6 C 2.208125 2.208852 5.798424 1.394730 2.371363 7 C 6.507378 4.179368 1.513461 5.727347 7.021327 8 C 5.912904 4.662313 2.584000 5.733524 6.854120 9 C 4.384227 3.648921 3.581845 4.321687 5.353854 10 C 4.318548 2.576699 3.552391 3.612095 4.838694 11 N 3.540607 4.302625 8.936971 2.422141 1.353100 12 N 1.338568 4.436294 8.390564 2.378913 1.348613 13 N 1.339979 3.517680 6.385272 2.456255 2.825749 14 N 4.033446 1.310944 6.095893 1.386929 2.571612 15 N 3.544387 1.388595 4.542854 2.203927 3.517195 16 O 6.338774 5.721234 3.573861 6.591635 7.613344 17 O 3.817992 4.521057 4.857211 4.605556 5.351088 18 O 14.776775 10.843554 7.596262 12.968676 14.363598 19 O 14.452674 10.599599 7.265034 12.659761 14.006340 20 O 10.536092 6.651971 3.874035 8.767756 10.175190 21 O 12.763677 9.751666 5.129149 11.672699 13.030452 22 O 15.664146 12.060597 8.074036 14.133357 15.520850 23 O 9.739328 5.913248 3.267915 7.938228 9.281801 24 O 12.347179 9.093193 4.994917 10.999785 12.311427 25 O 5.640251 2.805735 2.400078 4.476307 5.828828 26 O 8.426372 5.026937 1.446541 7.020606 8.417805 27 O 13.037362 9.403668 5.526303 11.478762 12.871436 28 O 10.707285 7.367951 3.088789 9.361119 10.741699 29 P 14.576481 10.817104 7.132123 12.910560 14.297027 30 P 9.737881 6.042368 2.643014 8.111839 9.505763 31 P 12.174101 8.846256 4.556264 10.829111 12.192433 32 H 1.091976 5.391786 8.343553 3.763905 3.273517 33 H 5.413051 1.083123 4.269240 3.186360 4.565606 34 H 8.409551 5.865464 1.096768 7.557568 8.857901 35 H 7.456978 4.519528 1.095383 6.264514 7.568751 36 H 7.015069 4.849128 2.147712 6.358364 7.637553 37 H 6.471617 5.206348 2.601110 6.282633 7.368310 38 H 4.394000 3.465835 3.707810 4.105560 5.107895 39 H 4.337918 3.263383 4.197427 4.003880 5.109145 40 H 3.844448 5.291870 9.867882 3.329274 2.047741 41 H 4.362463 4.124892 8.858664 2.638389 2.058738 42 H 7.299316 6.456975 3.528169 7.473522 8.533980 43 H 2.883548 4.181363 5.468138 3.898727 4.520612 44 H 14.119478 10.091199 7.166477 12.217208 13.603420 45 H 15.360600 11.495448 8.209264 13.543291 14.876392 46 H 10.346547 6.277085 4.286688 8.397311 9.788297 47 H 12.679905 9.914295 5.170920 11.749136 13.072233 6 7 8 9 10 6 C 0.000000 7 C 4.736037 0.000000 8 C 4.554638 1.566477 0.000000 9 C 3.094482 2.442589 1.555137 0.000000 10 C 2.500514 2.293459 2.411441 1.541323 0.000000 11 N 3.639025 8.138059 8.075086 6.603865 6.024408 12 N 2.663636 7.338693 6.914204 5.366278 5.107549 13 N 1.343586 5.180846 4.625809 3.112966 3.005661 14 N 2.294693 5.459912 5.800450 4.606525 3.668951 15 N 1.379472 3.547046 3.704645 2.504007 1.453487 16 O 5.287392 2.468294 1.409887 2.431020 3.211843 17 O 3.253540 3.612190 2.458472 1.396536 2.454932 18 O 12.634660 8.811639 10.105254 11.119645 10.637922 19 O 12.376126 8.700045 9.782130 10.750726 10.522447 20 O 8.384896 4.851785 6.316274 7.102370 6.422908 21 O 10.923188 6.344125 7.116094 8.495610 8.599246 22 O 13.638668 9.400899 10.424552 11.641354 11.487916 23 O 7.662528 4.593256 5.713787 6.328121 6.003670 24 O 10.470150 6.481681 7.202750 8.318867 8.482715 25 O 3.640985 1.434450 2.426037 2.359077 1.407881 26 O 6.386434 2.401097 3.828053 4.669588 4.202687 27 O 10.988189 6.852808 7.980985 9.108023 8.866881 28 O 8.734463 4.437563 5.510982 6.664131 6.530075 29 P 12.499503 8.476163 9.605346 10.709497 10.445923 30 P 7.650822 3.923924 5.218255 6.057917 5.655536 31 P 10.233865 5.959034 6.869949 8.074703 8.074374 32 H 3.203954 7.124779 6.349735 4.882386 5.030774 33 H 3.234665 3.891708 4.693937 4.004471 2.876706 34 H 6.670712 2.155870 2.816837 4.121881 4.365426 35 H 5.593208 2.155999 2.866779 3.560467 3.668408 36 H 5.314201 1.098685 2.164653 3.138302 2.818149 37 H 5.189862 2.211761 1.100211 2.187194 3.275290 38 H 3.095386 2.948968 2.171104 1.103240 2.143464 39 H 2.809872 2.762684 2.845150 2.149783 1.100586 40 H 4.419081 9.031310 8.872266 7.363888 6.876021 41 H 4.006048 8.183922 8.290515 6.897149 6.191987 42 H 6.199845 2.742665 1.943497 3.268465 4.013009 43 H 2.541986 4.177602 3.263586 1.935597 2.487803 44 H 11.952095 8.353046 9.706343 10.619695 10.051733 45 H 13.290475 9.656730 10.709854 11.676562 11.471765 46 H 8.156074 5.140568 6.644576 7.236867 6.405722 47 H 10.939769 6.356114 6.922287 8.346135 8.624307 11 12 13 14 15 11 N 0.000000 12 N 2.324200 0.000000 13 N 4.177723 2.415901 0.000000 14 N 3.093132 3.727743 3.593989 0.000000 15 N 4.625988 4.023591 2.438614 2.257857 0.000000 16 O 8.904138 7.484851 5.083973 6.821994 4.599930 17 O 6.680487 5.015314 2.674681 5.252182 3.201109 18 O 14.979534 15.202522 13.555155 11.908425 11.264016 19 O 14.584150 14.842961 13.283758 11.609841 11.065185 20 O 10.877137 10.972629 9.320024 7.784234 7.009180 21 O 13.961076 13.518156 11.464537 11.003547 9.640881 22 O 16.251130 16.228133 14.403960 13.202815 12.292227 23 O 9.922957 10.099363 8.611504 6.950959 6.385058 24 O 13.087934 12.926537 11.149251 10.210337 9.234272 25 O 6.877955 6.302470 4.359892 4.100213 2.321278 26 O 9.313846 9.028645 7.154477 6.297746 5.028622 27 O 13.618539 13.583084 11.783563 10.561331 9.635860 28 O 11.604601 11.341720 9.433369 8.597118 7.408388 29 P 14.972336 15.067294 13.342481 11.921234 11.147250 30 P 10.272590 10.232341 8.514461 7.218642 6.299263 31 P 13.019715 12.800499 10.916963 10.037267 8.931072 32 H 4.380925 2.057887 2.064679 5.124338 4.469730 33 H 5.227315 5.517100 4.497900 2.135880 2.148925 34 H 9.903522 9.220393 7.116086 7.134542 5.479041 35 H 8.500563 8.083437 6.247401 5.712178 4.399395 36 H 8.779106 7.901942 5.676548 6.125966 4.156523 37 H 8.544221 7.436262 5.258019 6.305554 4.386749 38 H 6.269071 5.219541 3.267437 4.316569 2.589538 39 H 6.335938 5.226594 3.048321 4.229106 2.078994 40 H 1.012383 2.512780 4.730072 4.101752 5.518845 41 H 1.011956 3.246186 4.793369 2.822751 4.744203 42 H 9.808945 8.437508 6.043562 7.613417 5.426037 43 H 5.867503 4.106878 1.749527 4.724526 2.836063 44 H 14.173059 14.486967 12.926028 11.115624 10.588605 45 H 15.420910 15.729336 14.205765 12.475698 11.990863 46 H 10.395748 10.673617 9.188161 7.320521 6.802490 47 H 14.043506 13.485663 11.391712 11.165291 9.711375 16 17 18 19 20 16 O 0.000000 17 O 2.625106 0.000000 18 O 10.721099 12.400648 0.000000 19 O 10.593512 12.077939 2.586239 0.000000 20 O 7.070833 8.393561 4.300129 4.841942 0.000000 21 O 7.450692 9.574048 4.688142 4.458699 4.555230 22 O 10.926756 12.854114 2.583304 2.644334 5.773844 23 O 6.831691 7.715354 5.564896 4.744794 2.639521 24 O 7.965523 9.546613 4.882316 3.316476 4.568338 25 O 3.422011 3.581184 9.233257 9.159712 5.020544 26 O 4.678108 5.955837 6.481964 6.473399 2.494089 27 O 8.598505 10.362699 2.477451 2.467313 3.233212 28 O 6.177617 7.901252 4.733823 4.471492 2.488223 29 P 10.233407 11.980407 1.610417 1.617278 4.518536 30 P 6.124077 7.393694 5.136297 4.909642 1.614212 31 P 7.494155 9.290271 4.087550 3.368052 3.597167 32 H 6.588333 4.030333 15.610232 15.280856 11.383265 33 H 5.823083 5.088174 9.810731 9.605579 5.654792 34 H 3.528340 5.258194 7.471025 7.085224 4.205987 35 H 4.101447 4.906681 7.888769 7.233277 4.267364 36 H 2.434519 4.052986 8.717285 8.899254 4.835712 37 H 2.075968 3.048472 10.016884 9.437816 6.472899 38 H 3.296813 2.084761 11.165477 10.563036 7.222981 39 H 3.167583 2.537435 11.081059 11.179551 6.865588 40 H 9.640748 7.300357 15.990097 15.570601 11.885785 41 H 9.216049 7.161376 14.498664 14.104877 10.484661 42 H 0.969186 3.554881 10.290887 10.174668 6.902768 43 H 3.483017 0.979486 12.923926 12.650129 8.803093 44 H 10.399242 11.926442 0.976951 2.713940 3.655006 45 H 11.523850 13.003824 3.035607 0.977550 5.792739 46 H 7.484989 8.543629 4.701166 5.242608 0.977703 47 H 7.205641 9.359166 5.606607 5.100785 5.268457 21 22 23 24 25 21 O 0.000000 22 O 3.706043 0.000000 23 O 4.927152 6.425640 0.000000 24 O 2.635780 4.135456 3.583625 0.000000 25 O 7.393197 10.137130 4.708567 7.266813 0.000000 26 O 4.823265 7.321648 2.640369 4.809051 2.824040 27 O 2.478734 2.667398 3.933774 2.664100 7.499731 28 O 2.498942 4.988059 2.652576 2.643652 5.216566 29 P 3.601040 1.468484 5.165369 3.551005 9.065867 30 P 4.114149 6.026507 1.473706 3.638699 4.270990 31 P 1.609152 3.647637 3.506823 1.468750 6.788706 32 H 13.367132 16.399692 10.601314 13.040167 6.406927 33 H 8.975379 11.105198 4.976700 8.282641 2.542994 34 H 4.377569 7.617965 3.685478 4.511479 3.355782 35 H 5.577391 8.341178 2.927795 4.906254 2.637030 36 H 6.243909 9.336161 5.138905 6.808981 2.071175 37 H 6.774473 10.121211 5.511401 6.644803 3.150463 38 H 8.624083 11.654642 6.053649 8.109419 2.738511 39 H 9.026016 11.970818 6.805042 9.188167 2.098546 40 H 14.916100 17.245268 10.906401 14.033771 7.804895 41 H 13.771100 15.867020 9.526016 12.805094 6.862580 42 H 6.758067 10.322878 6.753941 7.471321 3.956351 43 H 10.344798 13.526088 8.156685 10.253625 3.821963 44 H 4.980283 3.418998 4.962272 4.918878 8.644385 45 H 5.176277 2.765988 5.635459 4.011363 10.115421 46 H 5.501429 6.444137 2.765584 5.264418 5.033194 47 H 0.977115 4.392170 5.298667 2.736389 7.508014 26 27 28 29 30 26 O 0.000000 27 O 4.681791 0.000000 28 O 2.487253 2.471735 0.000000 29 P 6.256942 1.640460 4.095724 0.000000 30 P 1.607927 3.367034 1.636148 4.849212 0.000000 31 P 4.101705 1.620270 1.635173 2.983013 2.989014 32 H 9.189392 13.797859 11.418761 15.363242 10.548936 33 H 4.239815 8.455798 6.534587 9.829923 5.119521 34 H 2.077977 5.224885 2.765720 6.840225 2.942574 35 H 2.085766 5.811397 3.479998 7.341903 2.838075 36 H 2.615073 6.849986 4.527728 8.478756 4.190788 37 H 4.021518 7.766434 5.315578 9.356066 5.177361 38 H 4.844274 9.130377 6.727272 10.684996 6.041536 39 H 4.731026 9.375502 7.063943 10.969244 6.274618 40 H 10.290312 14.613937 12.579097 15.971787 11.265858 41 H 9.108601 13.256404 11.359576 14.547647 9.949812 42 H 4.611274 8.113159 5.753335 9.731470 5.949792 43 H 6.442460 10.980444 8.544621 12.588130 7.888342 44 H 5.973593 2.585320 4.511809 2.177675 4.607626 45 H 7.444897 3.346389 5.416601 2.166653 5.876531 46 H 2.891934 3.991006 3.364160 5.102468 2.152151 47 H 5.137482 3.347453 2.966482 4.408157 4.585112 31 32 33 34 35 31 P 0.000000 32 H 12.869552 0.000000 33 H 7.997968 6.433749 0.000000 34 H 4.057895 8.994499 5.357735 0.000000 35 H 4.775432 8.172586 3.981742 1.788181 0.000000 36 H 6.072050 7.574240 4.548140 2.506609 3.061390 37 H 6.503774 6.883543 5.185507 2.590798 2.618405 38 H 8.049512 4.965918 3.831248 4.291619 3.351845 39 H 8.644923 4.934020 3.613334 4.910473 4.528140 40 H 13.989320 4.490062 6.233607 10.811449 9.425785 41 H 12.746586 5.281055 4.909670 9.869402 8.387892 42 H 6.962310 7.540360 6.438351 3.195253 4.164152 43 H 9.985259 3.133351 4.913188 5.997953 5.474027 44 H 4.141344 14.986351 9.040382 7.175962 7.414967 45 H 4.213374 16.192521 10.499805 8.006964 8.141835 46 H 4.440133 11.249115 5.233245 4.812685 4.554503 47 H 2.158026 13.227029 9.210089 4.284794 5.565893 36 37 38 39 40 36 H 0.000000 37 H 2.941387 0.000000 38 H 3.864605 2.316237 0.000000 39 H 2.876442 3.872816 3.021549 0.000000 40 H 9.662216 9.328863 7.032039 7.130998 0.000000 41 H 8.843498 8.740500 6.515719 6.580960 1.756949 42 H 2.560257 2.262280 4.012700 4.004929 10.564170 43 H 4.602852 3.913223 2.468433 2.454669 6.447231 44 H 8.304776 9.665310 10.641702 10.515090 15.183881 45 H 9.867342 10.328823 11.457279 12.144074 16.401825 46 H 5.195603 6.864703 7.310357 6.867558 11.407822 47 H 6.311485 6.468651 8.448935 9.070181 14.974219 41 42 43 44 45 41 H 0.000000 42 H 10.084226 0.000000 43 H 6.411387 4.440223 0.000000 44 H 13.661505 10.049092 12.394894 0.000000 45 H 14.919590 11.088633 13.581310 3.298207 0.000000 46 H 9.935075 7.431062 8.854233 3.910325 6.153145 47 H 13.907791 6.459262 10.182755 5.899021 5.765672 46 47 46 H 0.000000 47 H 6.206258 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.630185 0.468514 0.214954 2 6 0 -3.899064 -1.731834 -0.220338 3 6 0 0.015685 1.059677 0.112752 4 6 0 -6.002214 -1.646793 0.085734 5 6 0 -7.372970 -1.820560 0.376834 6 6 0 -5.606656 -0.332024 -0.159596 7 6 0 -1.253475 1.481766 -0.595512 8 6 0 -2.095216 2.548322 0.184090 9 6 0 -3.470096 1.844297 0.364386 10 6 0 -3.423684 0.750697 -0.720770 11 7 0 -7.910440 -3.036816 0.627285 12 7 0 -8.174481 -0.736878 0.421200 13 7 0 -6.360397 0.777462 -0.081242 14 7 0 -4.921800 -2.514325 0.025204 15 7 0 -4.252784 -0.403141 -0.414380 16 8 0 -2.254470 3.737632 -0.556154 17 8 0 -4.547380 2.720928 0.218480 18 8 0 6.876305 -1.812522 -1.431773 19 8 0 6.612502 -1.804849 1.140964 20 8 0 2.607787 -1.302158 -1.533725 21 8 0 5.012309 2.217403 0.072851 22 8 0 8.025980 0.065965 -0.081589 23 8 0 1.881486 -1.472935 0.998150 24 8 0 4.568363 0.616613 2.119243 25 8 0 -2.082684 0.328222 -0.793997 26 8 0 0.734949 0.144294 -0.745860 27 8 0 5.380173 -0.208307 -0.280320 28 8 0 3.072062 0.648165 -0.059974 29 15 0 6.881968 -0.852973 -0.138452 30 15 0 2.038913 -0.613958 -0.188941 31 15 0 4.531186 0.799547 0.662404 32 1 0 -8.322459 1.310665 0.277790 33 1 0 -2.872467 -2.049127 -0.356646 34 1 0 0.650492 1.932038 0.309993 35 1 0 -0.221804 0.562839 1.059650 36 1 0 -1.002897 1.914276 -1.573906 37 1 0 -1.651246 2.753881 1.169534 38 1 0 -3.471893 1.332415 1.341684 39 1 0 -3.786496 1.194525 -1.660277 40 1 0 -8.900300 -3.108015 0.827350 41 1 0 -7.330725 -3.866006 0.606547 42 1 0 -1.413562 4.219143 -0.537634 43 1 0 -5.331898 2.191986 -0.034789 44 1 0 6.094032 -2.397227 -1.456293 45 1 0 7.455639 -2.105823 1.533569 46 1 0 2.194927 -2.179778 -1.657143 47 1 0 4.797142 2.940898 0.693346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3298823 0.0387211 0.0359649 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3858.2440711225 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.64281058 A.U. after 15 cycles Convg = 0.3835D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.025040987 RMS 0.003853592 Step number 6 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.76D-01 RLast= 9.02D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00234 0.00303 0.00891 0.01086 0.01336 Eigenvalues --- 0.01407 0.01948 0.02101 0.02190 0.02236 Eigenvalues --- 0.02243 0.02287 0.02328 0.02370 0.02381 Eigenvalues --- 0.02464 0.02791 0.02878 0.02880 0.03038 Eigenvalues --- 0.03741 0.04284 0.04798 0.05143 0.05258 Eigenvalues --- 0.05286 0.05336 0.05367 0.05376 0.05385 Eigenvalues --- 0.05413 0.05448 0.05482 0.05497 0.05517 Eigenvalues --- 0.05657 0.05727 0.05931 0.06128 0.06326 Eigenvalues --- 0.07697 0.08224 0.10541 0.11599 0.13559 Eigenvalues --- 0.13680 0.13786 0.13819 0.14142 0.14216 Eigenvalues --- 0.14351 0.14701 0.15502 0.15944 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16030 0.16417 0.16752 0.17078 Eigenvalues --- 0.17431 0.18039 0.19089 0.20096 0.21128 Eigenvalues --- 0.21317 0.21423 0.21586 0.21630 0.22016 Eigenvalues --- 0.22077 0.23569 0.23671 0.24471 0.24878 Eigenvalues --- 0.24989 0.24993 0.24999 0.25058 0.25543 Eigenvalues --- 0.25710 0.27360 0.27733 0.28498 0.33873 Eigenvalues --- 0.34010 0.34139 0.34190 0.34239 0.34270 Eigenvalues --- 0.35125 0.38464 0.38835 0.39886 0.40642 Eigenvalues --- 0.41512 0.41617 0.43265 0.44028 0.44514 Eigenvalues --- 0.49142 0.50290 0.50862 0.51086 0.51156 Eigenvalues --- 0.52002 0.53066 0.53478 0.55107 0.56209 Eigenvalues --- 0.56897 0.61321 0.62244 0.63639 0.65220 Eigenvalues --- 0.76822 0.76868 0.77461 0.80530 0.92529 Eigenvalues --- 0.93951 0.94782 0.96537 0.97785 0.98879 Eigenvalues --- 0.99006 0.99223 0.99558 0.99977 1.01679 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.897 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.13367281 RMS(Int)= 0.00233567 Iteration 2 RMS(Cart)= 0.00633015 RMS(Int)= 0.00020715 Iteration 3 RMS(Cart)= 0.00000833 RMS(Int)= 0.00020713 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020713 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52953 -0.00289 0.00000 -0.00303 -0.00302 2.52651 R2 2.53219 0.00039 0.00000 0.00065 0.00068 2.53287 R3 2.06354 -0.00295 0.00000 -0.00349 -0.00349 2.06004 R4 2.47732 -0.00077 0.00000 0.00088 0.00083 2.47815 R5 2.62406 -0.00169 0.00000 -0.00239 -0.00238 2.62168 R6 2.04681 -0.00216 0.00000 -0.00278 -0.00278 2.04403 R7 2.86003 0.00018 0.00000 0.00176 0.00176 2.86179 R8 2.73357 -0.00120 0.00000 0.00138 0.00138 2.73495 R9 2.07259 -0.00038 0.00000 -0.00053 -0.00053 2.07206 R10 2.06997 0.00012 0.00000 -0.00035 -0.00035 2.06962 R11 2.66840 0.00038 0.00000 0.00052 0.00050 2.66890 R12 2.63566 0.00292 0.00000 0.00308 0.00309 2.63875 R13 2.62092 -0.00575 0.00000 -0.00537 -0.00541 2.61551 R14 2.55699 -0.00334 0.00000 -0.00342 -0.00342 2.55357 R15 2.54851 -0.00040 0.00000 0.00016 0.00015 2.54866 R16 2.53901 0.00090 0.00000 0.00205 0.00206 2.54107 R17 2.60682 0.00670 0.00000 0.00353 0.00358 2.61041 R18 2.96021 -0.00313 0.00000 -0.00696 -0.00682 2.95339 R19 2.71072 -0.00099 0.00000 -0.00155 -0.00146 2.70925 R20 2.07621 -0.00003 0.00000 -0.00051 -0.00051 2.07570 R21 2.93878 -0.00097 0.00000 0.00165 0.00164 2.94042 R22 2.66430 0.00083 0.00000 0.00100 0.00100 2.66530 R23 2.07910 -0.00021 0.00000 -0.00064 -0.00064 2.07846 R24 2.91268 0.01309 0.00000 0.02044 0.02029 2.93297 R25 2.63907 -0.00369 0.00000 -0.00490 -0.00490 2.63417 R26 2.08482 0.00036 0.00000 0.00064 0.00064 2.08546 R27 2.74669 0.01139 0.00000 0.01472 0.01472 2.76141 R28 2.66051 -0.00078 0.00000 -0.00032 -0.00039 2.66012 R29 2.07981 0.00053 0.00000 0.00146 0.00146 2.08126 R30 1.91313 -0.00351 0.00000 -0.00269 -0.00269 1.91044 R31 1.91232 -0.00354 0.00000 -0.00266 -0.00266 1.90966 R32 1.83150 0.00026 0.00000 0.00046 0.00046 1.83196 R33 1.85096 0.00547 0.00000 0.00856 0.00856 1.85952 R34 3.04325 -0.00377 0.00000 0.00103 0.00103 3.04427 R35 1.84617 -0.00420 0.00000 -0.00167 -0.00167 1.84450 R36 3.05621 -0.00318 0.00000 0.00168 0.00168 3.05789 R37 1.84730 -0.00459 0.00000 -0.00201 -0.00201 1.84529 R38 3.05042 -0.00301 0.00000 0.00156 0.00156 3.05198 R39 1.84759 -0.00455 0.00000 -0.00214 -0.00214 1.84545 R40 3.04086 -0.00377 0.00000 0.00083 0.00083 3.04169 R41 1.84648 -0.00444 0.00000 -0.00208 -0.00208 1.84440 R42 2.77503 -0.00171 0.00000 -0.00051 -0.00051 2.77452 R43 2.78490 -0.00181 0.00000 -0.00053 -0.00053 2.78437 R44 2.77554 -0.00123 0.00000 -0.00016 -0.00016 2.77537 R45 3.03854 -0.00466 0.00000 -0.00023 -0.00023 3.03831 R46 3.10002 -0.00240 0.00000 0.00242 0.00242 3.10244 R47 3.06187 -0.00382 0.00000 0.00051 0.00051 3.06238 R48 3.09187 -0.00265 0.00000 0.00212 0.00212 3.09400 R49 3.09003 -0.00406 0.00000 0.00119 0.00119 3.09122 A1 2.24850 -0.00254 0.00000 -0.00705 -0.00712 2.24138 A2 2.01289 0.00163 0.00000 0.00531 0.00527 2.01816 A3 2.02157 0.00095 0.00000 0.00209 0.00206 2.02363 A4 1.98077 0.00441 0.00000 0.00760 0.00727 1.98804 A5 2.19957 -0.00256 0.00000 -0.00460 -0.00476 2.19481 A6 2.09920 -0.00153 0.00000 0.00012 -0.00005 2.09915 A7 1.89197 -0.00006 0.00000 0.00000 -0.00000 1.89197 A8 1.92592 -0.00080 0.00000 -0.00186 -0.00186 1.92405 A9 1.92754 0.00050 0.00000 0.00100 0.00100 1.92854 A10 1.89893 0.00011 0.00000 -0.00105 -0.00105 1.89789 A11 1.91121 0.00009 0.00000 0.00044 0.00044 1.91166 A12 1.90795 0.00015 0.00000 0.00143 0.00143 1.90938 A13 2.01261 0.00386 0.00000 0.00845 0.00841 2.02102 A14 2.32985 -0.00423 0.00000 -0.00795 -0.00785 2.32200 A15 1.94018 0.00037 0.00000 -0.00035 -0.00041 1.93976 A16 2.13456 -0.00037 0.00000 -0.00028 -0.00024 2.13432 A17 2.07697 0.00118 0.00000 0.00217 0.00207 2.07904 A18 2.07159 -0.00081 0.00000 -0.00181 -0.00177 2.06982 A19 2.22568 -0.01025 0.00000 -0.01910 -0.01932 2.20636 A20 1.83614 0.00016 0.00000 0.00330 0.00313 1.83927 A21 2.21921 0.01020 0.00000 0.01789 0.01777 2.23698 A22 1.99061 -0.00119 0.00000 -0.00031 -0.00026 1.99035 A23 1.90206 -0.00035 0.00000 0.00018 0.00014 1.90220 A24 1.91269 0.00055 0.00000 -0.00022 -0.00020 1.91249 A25 1.88155 0.00095 0.00000 -0.00489 -0.00485 1.87670 A26 1.87309 0.00044 0.00000 0.00516 0.00508 1.87818 A27 1.90201 -0.00037 0.00000 0.00007 0.00007 1.90208 A28 1.79726 0.00190 0.00000 0.00743 0.00744 1.80469 A29 1.95383 0.00098 0.00000 -0.00364 -0.00372 1.95011 A30 1.93493 -0.00195 0.00000 -0.00084 -0.00078 1.93415 A31 1.92079 -0.00056 0.00000 0.00069 0.00070 1.92149 A32 1.91505 -0.00072 0.00000 -0.00099 -0.00099 1.91406 A33 1.93718 0.00040 0.00000 -0.00200 -0.00200 1.93518 A34 1.78540 -0.00130 0.00000 -0.00238 -0.00247 1.78293 A35 1.96676 -0.00536 0.00000 -0.02038 -0.02045 1.94631 A36 1.89040 -0.00164 0.00000 -0.01342 -0.01349 1.87690 A37 1.97692 0.00931 0.00000 0.03775 0.03790 2.01482 A38 1.86975 -0.00061 0.00000 0.00224 0.00208 1.87183 A39 1.96334 -0.00058 0.00000 -0.00423 -0.00487 1.95847 A40 1.97976 0.01804 0.00000 0.04715 0.04680 2.02657 A41 1.85273 -0.00355 0.00000 -0.00920 -0.00888 1.84385 A42 1.88068 -0.00009 0.00000 0.01524 0.01455 1.89523 A43 1.89238 -0.01039 0.00000 -0.03838 -0.03811 1.85428 A44 1.88813 -0.00269 0.00000 0.00609 0.00461 1.89273 A45 1.97208 -0.00074 0.00000 -0.02021 -0.02023 1.95185 A46 2.08079 0.00011 0.00000 0.00036 0.00036 2.08115 A47 2.10039 0.00004 0.00000 0.00030 0.00030 2.10069 A48 2.10197 -0.00015 0.00000 -0.00064 -0.00064 2.10133 A49 2.06789 -0.00056 0.00000 -0.00045 -0.00053 2.06736 A50 1.93275 0.00846 0.00000 0.01803 0.01800 1.95075 A51 1.81579 0.00023 0.00000 -0.00085 -0.00111 1.81468 A52 1.84785 -0.00472 0.00000 -0.00542 -0.00577 1.84208 A53 2.27018 -0.02010 0.00000 -0.03074 -0.03108 2.23911 A54 2.16258 0.02504 0.00000 0.03928 0.03902 2.20160 A55 1.88710 -0.00052 0.00000 -0.00267 -0.00267 1.88442 A56 1.88166 0.00157 0.00000 0.00051 0.00051 1.88218 A57 1.96014 0.00011 0.00000 0.00036 0.00036 1.96050 A58 1.93395 0.00059 0.00000 0.00390 0.00390 1.93785 A59 1.91670 0.00068 0.00000 0.00387 0.00387 1.92057 A60 1.93255 0.00050 0.00000 0.00280 0.00280 1.93536 A61 1.87769 0.00261 0.00000 0.01287 0.01271 1.89039 A62 2.08985 -0.00094 0.00000 -0.00396 -0.00396 2.08589 A63 2.31016 -0.00459 0.00000 -0.01152 -0.01152 2.29864 A64 2.30461 -0.00325 0.00000 -0.00581 -0.00581 2.29879 A65 1.85881 0.00005 0.00000 0.00057 0.00056 1.85937 A66 1.98963 -0.00003 0.00000 0.00074 0.00074 1.99037 A67 1.73299 0.00063 0.00000 0.00097 0.00097 1.73396 A68 2.05723 -0.00120 0.00000 -0.00476 -0.00476 2.05248 A69 1.71851 0.00165 0.00000 0.00627 0.00626 1.72477 A70 2.06080 -0.00067 0.00000 -0.00234 -0.00233 2.05846 A71 2.04903 -0.00134 0.00000 -0.00495 -0.00495 2.04408 A72 1.77042 0.00137 0.00000 0.00336 0.00335 1.77377 A73 1.74367 0.00145 0.00000 0.00412 0.00411 1.74778 A74 2.05695 -0.00119 0.00000 -0.00348 -0.00348 2.05348 A75 2.04158 -0.00035 0.00000 -0.00055 -0.00055 2.04103 A76 1.74733 0.00080 0.00000 0.00380 0.00379 1.75112 A77 2.05509 -0.00178 0.00000 -0.00628 -0.00628 2.04880 A78 1.75000 0.00183 0.00000 0.00630 0.00630 1.75630 A79 1.75841 0.00067 0.00000 0.00074 0.00073 1.75914 A80 2.07873 -0.00069 0.00000 -0.00321 -0.00320 2.07553 A81 2.03672 -0.00040 0.00000 0.00003 0.00003 2.03675 A82 1.72434 0.00111 0.00000 0.00488 0.00488 1.72922 D1 0.03959 -0.00174 0.00000 -0.01972 -0.01970 0.01989 D2 -3.12569 0.00046 0.00000 -0.00069 -0.00080 -3.12649 D3 -0.00150 0.00073 0.00000 0.00167 0.00142 -0.00008 D4 -3.11931 -0.00148 0.00000 -0.01747 -0.01757 -3.13688 D5 -0.07043 0.00437 0.00000 0.04239 0.04236 -0.02807 D6 -3.11997 0.00033 0.00000 0.00293 0.00266 -3.11731 D7 0.09082 -0.00517 0.00000 -0.04835 -0.04825 0.04256 D8 -3.12686 -0.00057 0.00000 -0.00006 -0.00116 -3.12802 D9 -3.13696 -0.00147 0.00000 -0.01171 -0.01125 3.13497 D10 -0.07146 0.00313 0.00000 0.03657 0.03584 -0.03562 D11 -3.07904 0.00045 0.00000 -0.00352 -0.00349 -3.08253 D12 1.10094 0.00027 0.00000 0.00281 0.00278 1.10372 D13 -0.97898 0.00061 0.00000 0.00274 0.00273 -0.97625 D14 -1.00116 0.00008 0.00000 -0.00589 -0.00585 -1.00702 D15 -3.10437 -0.00009 0.00000 0.00044 0.00042 -3.10396 D16 1.09889 0.00024 0.00000 0.00037 0.00037 1.09926 D17 1.11032 0.00007 0.00000 -0.00466 -0.00463 1.10569 D18 -0.99289 -0.00010 0.00000 0.00167 0.00164 -0.99125 D19 -3.07281 0.00024 0.00000 0.00160 0.00159 -3.07122 D20 -3.01280 -0.00029 0.00000 0.00459 0.00459 -3.00821 D21 1.17558 0.00063 0.00000 0.00744 0.00744 1.18302 D22 -0.90880 0.00033 0.00000 0.00606 0.00606 -0.90274 D23 3.13295 0.00034 0.00000 0.00535 0.00543 3.13838 D24 -0.02094 0.00094 0.00000 0.01354 0.01366 -0.00727 D25 -0.04811 0.00062 0.00000 0.01083 0.01094 -0.03717 D26 3.08119 0.00122 0.00000 0.01902 0.01917 3.10037 D27 0.06585 -0.00272 0.00000 -0.03627 -0.03607 0.02978 D28 3.14030 -0.00054 0.00000 -0.00291 -0.00301 3.13730 D29 -3.04505 -0.00281 0.00000 -0.04031 -0.04016 -3.08521 D30 0.02941 -0.00063 0.00000 -0.00694 -0.00710 0.02231 D31 -3.07950 -0.00276 0.00000 -0.02680 -0.02654 -3.10605 D32 0.02384 -0.00242 0.00000 -0.02133 -0.02106 0.00277 D33 -3.13751 0.00007 0.00000 0.00029 0.00030 -3.13721 D34 -0.00535 0.00019 0.00000 0.00251 0.00252 -0.00283 D35 0.01634 -0.00054 0.00000 -0.00791 -0.00791 0.00842 D36 -3.13469 -0.00042 0.00000 -0.00569 -0.00570 -3.14039 D37 -0.02488 0.00066 0.00000 0.01005 0.01021 -0.01466 D38 3.10487 0.00124 0.00000 0.01796 0.01815 3.12302 D39 -0.05397 0.00183 0.00000 0.02822 0.02816 -0.02581 D40 -3.11425 -0.00019 0.00000 -0.01118 -0.01136 -3.12561 D41 -0.06784 0.00340 0.00000 0.03111 0.03107 -0.03678 D42 -3.13929 0.00152 0.00000 -0.00972 -0.01090 3.13299 D43 3.00694 0.00452 0.00000 0.06242 0.06299 3.06994 D44 -0.06451 0.00265 0.00000 0.02159 0.02103 -0.04348 D45 -2.12640 0.00114 0.00000 0.00812 0.00809 -2.11831 D46 2.09420 0.00023 0.00000 0.00473 0.00473 2.09893 D47 -0.07934 0.00045 0.00000 0.01066 0.01066 -0.06868 D48 -0.01176 0.00060 0.00000 0.00465 0.00464 -0.00712 D49 -2.07435 -0.00030 0.00000 0.00126 0.00129 -2.07306 D50 2.03530 -0.00008 0.00000 0.00719 0.00722 2.04252 D51 2.03470 0.00089 0.00000 0.00490 0.00486 2.03956 D52 -0.02789 -0.00002 0.00000 0.00151 0.00151 -0.02638 D53 -2.20143 0.00020 0.00000 0.00744 0.00744 -2.19399 D54 2.57346 -0.00026 0.00000 -0.00618 -0.00627 2.56719 D55 0.40446 0.00082 0.00000 -0.00280 -0.00298 0.40148 D56 -1.62316 -0.00001 0.00000 -0.00629 -0.00640 -1.62956 D57 -0.34044 0.00050 0.00000 -0.00029 -0.00016 -0.34061 D58 -2.46908 -0.00708 0.00000 -0.03359 -0.03340 -2.50247 D59 1.63060 -0.00138 0.00000 -0.00392 -0.00395 1.62665 D60 1.74518 0.00242 0.00000 -0.00012 -0.00006 1.74512 D61 -0.38345 -0.00517 0.00000 -0.03341 -0.03329 -0.41674 D62 -2.56696 0.00054 0.00000 -0.00374 -0.00384 -2.57080 D63 -2.40150 0.00207 0.00000 -0.00282 -0.00276 -2.40427 D64 1.75305 -0.00552 0.00000 -0.03611 -0.03599 1.71705 D65 -0.43046 0.00019 0.00000 -0.00644 -0.00654 -0.43701 D66 -1.30130 0.00112 0.00000 -0.00580 -0.00583 -1.30712 D67 2.99436 -0.00142 0.00000 -0.01321 -0.01319 2.98117 D68 0.87099 -0.00040 0.00000 -0.01109 -0.01108 0.85990 D69 2.68194 -0.00671 0.00000 -0.03395 -0.03425 2.64769 D70 0.60572 -0.00189 0.00000 -0.00762 -0.00768 0.59804 D71 -1.51162 0.00098 0.00000 0.01312 0.01336 -1.49826 D72 -1.47957 -0.00916 0.00000 -0.04043 -0.04073 -1.52030 D73 2.72740 -0.00435 0.00000 -0.01409 -0.01416 2.71324 D74 0.61005 -0.00147 0.00000 0.00664 0.00689 0.61694 D75 0.69563 -0.00410 0.00000 -0.01884 -0.01897 0.67665 D76 -1.38059 0.00072 0.00000 0.00749 0.00760 -1.37299 D77 2.78525 0.00360 0.00000 0.02823 0.02864 2.81389 D78 2.72881 0.00571 0.00000 0.06653 0.06625 2.79507 D79 0.71238 0.00477 0.00000 0.05811 0.05834 0.77073 D80 -1.41117 -0.00099 0.00000 0.02999 0.03003 -1.38114 D81 -2.06365 0.00470 0.00000 0.02553 0.02598 -2.03767 D82 0.98973 0.00843 0.00000 0.07907 0.07960 1.06933 D83 -0.01036 0.00426 0.00000 0.01703 0.01656 0.00620 D84 3.04303 0.00799 0.00000 0.07058 0.07018 3.11320 D85 2.13416 -0.00458 0.00000 -0.02711 -0.02720 2.10697 D86 -1.09564 -0.00084 0.00000 0.02644 0.02642 -1.06921 D87 -0.63963 0.00143 0.00000 0.00581 0.00592 -0.63371 D88 -2.77242 -0.01225 0.00000 -0.02380 -0.02367 -2.79609 D89 1.41794 -0.00134 0.00000 0.00740 0.00709 1.42503 D90 0.86758 0.00163 0.00000 0.00967 0.00967 0.87725 D91 -3.11655 0.00004 0.00000 0.00432 0.00432 -3.11223 D92 -0.90868 -0.00036 0.00000 0.00252 0.00252 -0.90615 D93 1.61681 0.00033 0.00000 0.01263 0.01263 1.62943 D94 -0.64393 0.00130 0.00000 0.01497 0.01496 -0.62897 D95 -2.87955 0.00157 0.00000 0.01589 0.01590 -2.86366 D96 0.72951 -0.00064 0.00000 -0.00496 -0.00496 0.72455 D97 -1.53814 0.00072 0.00000 0.00025 0.00026 -1.53788 D98 2.95529 -0.00077 0.00000 -0.00548 -0.00549 2.94980 D99 -0.57001 0.00130 0.00000 0.01574 0.01573 -0.55428 D100 -2.85342 0.00189 0.00000 0.01898 0.01898 -2.83444 D101 1.66516 0.00017 0.00000 0.01228 0.01228 1.67744 D102 -2.98892 -0.00218 0.00000 -0.01897 -0.01897 -3.00790 D103 1.03159 -0.00073 0.00000 -0.01283 -0.01283 1.01876 D104 -1.20209 -0.00015 0.00000 -0.01296 -0.01295 -1.21505 D105 3.06828 0.00150 0.00000 0.01758 0.01759 3.08587 D106 1.17667 0.00095 0.00000 0.01540 0.01540 1.19206 D107 -1.05654 0.00158 0.00000 0.01796 0.01796 -1.03858 D108 1.54896 -0.00006 0.00000 0.00684 0.00682 1.55578 D109 -0.71942 0.00121 0.00000 0.01199 0.01199 -0.70743 D110 -2.94178 0.00125 0.00000 0.00994 0.00996 -2.93182 D111 -1.54050 0.00036 0.00000 -0.00490 -0.00489 -1.54539 D112 0.69024 -0.00045 0.00000 -0.00836 -0.00836 0.68189 D113 2.93403 -0.00158 0.00000 -0.01017 -0.01018 2.92385 D114 2.93919 0.00105 0.00000 -0.00126 -0.00125 2.93794 D115 -1.09691 -0.00097 0.00000 -0.00877 -0.00877 -1.10568 D116 1.15378 -0.00124 0.00000 -0.00906 -0.00906 1.14472 Item Value Threshold Converged? Maximum Force 0.025041 0.002500 NO RMS Force 0.003854 0.001667 NO Maximum Displacement 0.488011 0.010000 NO RMS Displacement 0.136180 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362269 0.000000 3 C 7.788422 4.722145 0.000000 4 C 2.673626 2.124129 6.567635 0.000000 5 C 2.307495 3.522903 7.928652 1.412320 0.000000 6 C 2.222962 2.204535 5.822831 1.396367 2.379262 7 C 6.636432 4.109293 1.514394 5.728300 7.048817 8 C 6.143517 4.638590 2.581511 5.810484 6.976001 9 C 4.615193 3.676750 3.582889 4.439916 5.509104 10 C 4.389071 2.563683 3.558141 3.635051 4.874331 11 N 3.536618 4.294290 8.889642 2.420641 1.351292 12 N 1.336971 4.439157 8.451690 2.380658 1.348693 13 N 1.340338 3.521448 6.509136 2.446891 2.815803 14 N 4.034744 1.311383 5.995832 1.384067 2.564873 15 N 3.563366 1.387335 4.523925 2.209373 3.525613 16 O 6.600536 5.703855 3.571626 6.688093 7.764144 17 O 4.180899 4.612835 4.847410 4.825532 5.628330 18 O 14.790661 10.696600 7.627391 12.816533 14.193499 19 O 14.435584 10.405533 7.249340 12.466331 13.802313 20 O 10.504735 6.480506 3.878248 8.599537 9.995954 21 O 12.928774 9.643347 5.153188 11.632167 13.016222 22 O 15.725825 11.899381 8.078102 13.997693 15.386137 23 O 9.743024 5.766667 3.254765 7.801835 9.144329 24 O 12.456418 8.965259 4.985932 10.920115 12.251645 25 O 5.683144 2.727359 2.400347 4.437704 5.802575 26 O 8.474126 4.896027 1.447272 6.931403 8.338989 27 O 13.092072 9.250265 5.537647 11.352254 12.747103 28 O 10.802429 7.241557 3.098814 9.283235 10.679044 29 P 14.606132 10.650033 7.137561 12.757130 14.138032 30 P 9.763998 5.895410 2.640495 7.990827 9.388123 31 P 12.280835 8.714747 4.562710 10.746585 12.126620 32 H 1.090128 5.398507 8.500201 3.763445 3.272701 33 H 5.422486 1.081652 4.109166 3.181074 4.558926 34 H 8.571843 5.775880 1.096486 7.548326 8.882210 35 H 7.577195 4.431383 1.095196 6.236963 7.565856 36 H 7.133460 4.772562 2.148179 6.351146 7.655576 37 H 6.738562 5.187930 2.596352 6.373724 7.512234 38 H 4.648576 3.514922 3.693230 4.247411 5.288305 39 H 4.404893 3.250441 4.195274 4.034613 5.154473 40 H 3.839126 5.282998 9.837125 3.326819 2.045158 41 H 4.358187 4.113466 8.765405 2.636215 2.056114 42 H 7.562887 6.425286 3.526151 7.557775 8.674499 43 H 3.221064 4.323695 5.487399 4.150737 4.812783 44 H 14.107736 9.941300 7.197402 12.051669 13.414674 45 H 15.331133 11.294290 8.184848 13.337508 14.657293 46 H 10.269066 6.096718 4.288671 8.198665 9.568104 47 H 12.894530 9.832210 5.205921 11.748320 13.106746 6 7 8 9 10 6 C 0.000000 7 C 4.779404 0.000000 8 C 4.663131 1.562868 0.000000 9 C 3.232412 2.447644 1.556004 0.000000 10 C 2.534674 2.303283 2.418052 1.552060 0.000000 11 N 3.643533 8.134693 8.171932 6.741804 6.049106 12 N 2.677489 7.422379 7.101399 5.567260 5.163723 13 N 1.344677 5.312783 4.844110 3.339231 3.077061 14 N 2.293365 5.402019 5.806870 4.668215 3.671363 15 N 1.381368 3.542977 3.730276 2.557488 1.461275 16 O 5.410181 2.462574 1.410417 2.432760 3.218382 17 O 3.481993 3.613891 2.440327 1.393945 2.492138 18 O 12.590980 8.855099 10.143478 11.152779 10.676182 19 O 12.285634 8.689953 9.764593 10.720461 10.497752 20 O 8.307475 4.858623 6.319804 7.105171 6.423797 21 O 10.964443 6.372922 7.152206 8.529247 8.633123 22 O 13.606202 9.419068 10.438307 11.646364 11.501743 23 O 7.603014 4.582235 5.694258 6.308730 5.989442 24 O 10.466477 6.473686 7.189886 8.303774 8.476182 25 O 3.634886 1.433676 2.418167 2.359835 1.407676 26 O 6.364390 2.402447 3.825917 4.672776 4.207634 27 O 10.957316 6.870994 7.998310 9.119882 8.880843 28 O 8.734594 4.448162 5.521654 6.675708 6.543809 29 P 12.449344 8.491979 9.616641 10.712415 10.454606 30 P 7.608435 3.923273 5.213180 6.054862 5.654855 31 P 10.234204 5.968354 6.879790 8.081998 8.084916 32 H 3.214406 7.283718 6.617190 5.126482 5.103861 33 H 3.230012 3.766748 4.607407 3.981642 2.846309 34 H 6.717296 2.155133 2.815852 4.122828 4.372640 35 H 5.617967 2.157396 2.863564 3.558070 3.670650 36 H 5.350920 1.098415 2.165150 3.147672 2.831095 37 H 5.312354 2.207745 1.099873 2.186978 3.282868 38 H 3.250707 2.943354 2.161938 1.103580 2.154646 39 H 2.846589 2.763336 2.854758 2.170641 1.101357 40 H 4.424402 9.043444 8.992524 7.518413 6.906213 41 H 4.007249 8.143591 8.345485 7.004642 6.203468 42 H 6.315946 2.737894 1.942353 3.268330 4.021314 43 H 2.796898 4.213850 3.264770 1.936968 2.556925 44 H 11.894361 8.393080 9.740964 10.650213 10.085234 45 H 13.188948 9.638963 10.681171 11.634006 11.438561 46 H 8.051692 5.145948 6.644066 7.235505 6.402471 47 H 11.015053 6.395419 6.971022 8.392871 8.671432 11 12 13 14 15 11 N 0.000000 12 N 2.321491 0.000000 13 N 4.166104 2.410655 0.000000 14 N 3.081816 3.724669 3.589327 0.000000 15 N 4.629827 4.038521 2.451974 2.262513 0.000000 16 O 9.033290 7.706690 5.321909 6.844008 4.631598 17 O 6.944995 5.347707 3.021536 5.401615 3.308498 18 O 14.714991 15.115286 13.609407 11.687869 11.230256 19 O 14.289939 14.725367 13.299119 11.344562 10.974580 20 O 10.626409 10.860387 9.324358 7.556185 6.943161 21 O 13.879576 13.600367 11.632928 10.871233 9.636770 22 O 16.027071 16.189267 14.490132 12.983834 12.244416 23 O 9.723548 10.028568 8.638296 6.753273 6.322113 24 O 12.963416 12.955246 11.263312 10.049004 9.193534 25 O 6.828982 6.311956 4.411709 4.028060 2.295115 26 O 9.185389 9.013110 7.219727 6.145785 4.989193 27 O 13.414212 13.546050 11.862530 10.356113 9.591378 28 O 11.479528 11.360037 9.541615 8.441319 7.379877 29 P 14.724320 14.997705 13.402136 11.690817 11.091150 30 P 10.093520 10.184263 8.563195 7.031389 6.247698 31 P 12.885263 12.823813 11.034447 9.871196 8.898966 32 H 4.378824 2.058362 2.064805 5.123733 4.485224 33 H 5.213194 5.517895 4.504788 2.132442 2.146541 34 H 9.884743 9.321524 7.275672 7.046955 5.468947 35 H 8.457318 8.146344 6.370219 5.616619 4.380655 36 H 8.765411 7.976050 5.798318 6.061393 4.151140 37 H 8.661246 7.655429 5.502679 6.316715 4.416621 38 H 6.431299 5.445697 3.507161 4.397761 2.653083 39 H 6.373628 5.288583 3.110963 4.240299 2.089677 40 H 1.010961 2.508838 4.718468 4.089256 5.523157 41 H 1.010548 3.242757 4.780827 2.809991 4.744288 42 H 9.923856 8.656387 6.280850 7.617365 5.451970 43 H 6.150172 4.427272 2.102742 4.922228 2.979043 44 H 13.890457 14.375704 12.958449 10.887617 10.548608 45 H 15.108863 15.597013 14.210047 12.199876 11.891221 46 H 10.101229 10.514331 9.154084 7.070505 6.725633 47 H 14.015242 13.620429 11.600810 11.067918 9.729237 16 17 18 19 20 16 O 0.000000 17 O 2.608905 0.000000 18 O 10.775716 12.434970 0.000000 19 O 10.592897 12.038173 2.587929 0.000000 20 O 7.080474 8.401605 4.340706 4.847099 0.000000 21 O 7.493973 9.591210 4.689522 4.477834 4.562779 22 O 10.961525 12.850960 2.584161 2.641096 5.794764 23 O 6.815119 7.688670 5.563965 4.704830 2.636037 24 O 7.956261 9.507715 4.878457 3.317909 4.577239 25 O 3.412445 3.595774 9.270029 9.138845 5.021696 26 O 4.675698 5.957692 6.517623 6.466143 2.498051 27 O 8.627947 10.367435 2.479864 2.475611 3.242910 28 O 6.190176 7.900714 4.753160 4.475980 2.494017 29 P 10.262158 11.977168 1.610960 1.618166 4.536747 30 P 6.121251 7.386160 5.157093 4.896768 1.615040 31 P 7.509888 9.281476 4.089068 3.376258 3.602833 32 H 6.897328 4.409409 15.672439 15.315023 11.387985 33 H 5.741353 5.120386 9.637833 9.382289 5.453147 34 H 3.527517 5.239968 7.508173 7.081591 4.216042 35 H 4.098989 4.890198 7.900449 7.196895 4.263124 36 H 2.431950 4.065233 8.775871 8.904638 4.847750 37 H 2.074768 3.014450 10.042303 9.411349 6.472955 38 H 3.292288 2.079436 11.167777 10.501355 7.207336 39 H 3.179506 2.605842 11.118218 11.155148 6.855893 40 H 9.798430 7.588119 15.723241 15.278283 11.636529 41 H 9.300897 7.390994 14.167798 13.742636 10.182375 42 H 0.969433 3.531305 10.352273 10.183738 6.918372 43 H 3.489056 0.984013 12.997071 12.635415 8.851776 44 H 10.446855 11.959508 0.976068 2.719493 3.692972 45 H 11.513705 12.950140 3.044880 0.976487 5.801500 46 H 7.491037 8.552056 4.736157 5.235481 0.976568 47 H 7.259375 9.384073 5.601074 5.110990 5.281512 21 22 23 24 25 21 O 0.000000 22 O 3.702526 0.000000 23 O 4.923616 6.389806 0.000000 24 O 2.631090 4.091661 3.579069 0.000000 25 O 7.416095 10.146944 4.699525 7.259408 0.000000 26 O 4.835417 7.331193 2.637264 4.805568 2.826605 27 O 2.485790 2.666427 3.916237 2.661762 7.510053 28 O 2.500522 4.985641 2.652871 2.644151 5.225396 29 P 3.606187 1.468212 5.137210 3.532180 9.072970 30 P 4.115719 6.019346 1.473425 3.638039 4.270521 31 P 1.609593 3.628567 3.498620 1.468663 6.794351 32 H 13.595289 16.521813 10.640120 13.204796 6.464942 33 H 8.801950 10.900657 4.796289 8.101255 2.436311 34 H 4.409086 7.630171 3.673798 4.503460 3.354721 35 H 5.597247 8.322668 2.908756 4.893485 2.637644 36 H 6.274009 9.373067 5.130508 6.803292 2.070352 37 H 6.806515 10.119589 5.488999 6.626670 3.145477 38 H 8.635331 11.624063 6.017007 8.072803 2.736668 39 H 9.054193 11.988603 6.783026 9.176468 2.085113 40 H 14.855577 17.029274 10.713292 13.926525 7.763267 41 H 13.619594 15.569590 9.275775 12.615377 6.791532 42 H 6.805136 10.365673 6.739079 7.462738 3.949157 43 H 10.390601 13.554624 8.156366 10.235519 3.874585 44 H 4.983123 3.418944 4.971495 4.929274 8.678428 45 H 5.186888 2.760753 5.589776 3.995919 10.087853 46 H 5.506113 6.457155 2.762423 5.270212 5.033601 47 H 0.976013 4.369611 5.303474 2.728276 7.542441 26 27 28 29 30 26 O 0.000000 27 O 4.691501 0.000000 28 O 2.491971 2.477582 0.000000 29 P 6.266887 1.641739 4.100049 0.000000 30 P 1.607804 3.365033 1.637272 4.845983 0.000000 31 P 4.104802 1.620542 1.635804 2.976799 2.986739 32 H 9.271617 13.905409 11.562518 15.447127 10.613256 33 H 4.056350 8.257591 6.351811 9.625780 4.927508 34 H 2.077641 5.245049 2.778755 6.854735 2.941689 35 H 2.086578 5.809382 3.488217 7.327427 2.832333 36 H 2.614806 6.877377 4.537392 8.510055 4.191118 37 H 4.017441 7.776348 5.323107 9.355672 5.169474 38 H 4.833534 9.115669 6.720180 10.655983 6.021536 39 H 4.723523 9.385405 7.068125 10.978280 6.263566 40 H 10.172232 14.418190 12.468350 15.728325 11.094997 41 H 8.935337 12.985448 11.175177 14.230135 9.718924 42 H 4.610491 8.149237 5.767683 9.768285 5.949257 43 H 6.482177 11.017580 8.576209 12.616862 7.914856 44 H 6.008648 2.586649 4.533708 2.177764 4.632469 45 H 7.433676 3.352097 5.415058 2.169352 5.860556 46 H 2.897713 3.993091 3.369086 5.111705 2.154762 47 H 5.158355 3.350940 2.974983 4.402046 4.594543 31 32 33 34 35 31 P 0.000000 32 H 13.031767 0.000000 33 H 7.810461 6.441819 0.000000 34 H 4.069844 9.203643 5.200094 0.000000 35 H 4.776566 8.328150 3.833841 1.788707 0.000000 36 H 6.083964 7.724696 4.420279 2.505558 3.062031 37 H 6.509162 7.195956 5.096913 2.585888 2.614994 38 H 8.034588 5.230132 3.824250 4.275429 3.333549 39 H 8.649210 5.002247 3.582425 4.911693 4.524769 40 H 13.870638 4.487931 6.218752 10.814127 9.398903 41 H 12.546240 5.277895 4.891107 9.798144 8.299059 42 H 6.981169 7.858841 6.337647 3.193934 4.161000 43 H 10.004034 3.444264 5.008962 6.006473 5.476996 44 H 4.148904 15.018176 8.871101 7.212375 7.429694 45 H 4.211715 16.214844 10.272998 7.993371 8.093940 46 H 4.442026 11.202288 5.037324 4.819629 4.546561 47 H 2.159541 13.508734 9.056801 4.326355 5.599407 36 37 38 39 40 36 H 0.000000 37 H 2.938644 0.000000 38 H 3.863310 2.303706 0.000000 39 H 2.879703 3.883364 3.042761 0.000000 40 H 9.663737 9.474073 7.210936 7.174551 0.000000 41 H 8.792987 8.808773 6.645171 6.607288 1.754172 42 H 2.559840 2.255189 4.001984 4.017577 10.710095 43 H 4.657955 3.888210 2.454287 2.572037 6.741016 44 H 8.356597 9.689994 10.644978 10.544305 14.896215 45 H 9.867821 10.288436 11.380681 12.113370 16.089937 46 H 5.207609 6.860415 7.291215 6.854087 11.109907 47 H 6.349339 6.514561 8.474534 9.111914 14.971695 41 42 43 44 45 41 H 0.000000 42 H 10.149676 0.000000 43 H 6.672659 4.440195 0.000000 44 H 13.315915 10.103054 12.467089 0.000000 45 H 14.539011 11.088267 13.551825 3.312809 0.000000 46 H 9.592319 7.443133 8.904079 3.944031 6.151084 47 H 13.807704 6.514793 10.232126 5.899419 5.763038 46 47 46 H 0.000000 47 H 6.216989 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.725215 0.251762 0.128735 2 6 0 -3.798772 -1.622172 -0.188763 3 6 0 0.011124 1.150900 0.116894 4 6 0 -5.903235 -1.704504 0.087609 5 6 0 -7.261627 -1.998977 0.338013 6 6 0 -5.605996 -0.360375 -0.146505 7 6 0 -1.262962 1.588235 -0.575084 8 6 0 -2.076672 2.666293 0.211188 9 6 0 -3.458944 1.986164 0.430042 10 6 0 -3.451630 0.875013 -0.653554 11 7 0 -7.695464 -3.256178 0.577226 12 7 0 -8.160768 -0.993750 0.344338 13 7 0 -6.475412 0.665168 -0.123446 14 7 0 -4.758521 -2.481827 0.055366 15 7 0 -4.241366 -0.318097 -0.356684 16 8 0 -2.232882 3.851442 -0.537342 17 8 0 -4.501898 2.906326 0.337134 18 8 0 6.824219 -1.921945 -1.405096 19 8 0 6.515389 -1.874204 1.163897 20 8 0 2.531687 -1.290240 -1.534894 21 8 0 5.056298 2.192398 -0.012880 22 8 0 7.996516 -0.057534 -0.053215 23 8 0 1.838018 -1.391751 1.006210 24 8 0 4.572410 0.658334 2.069219 25 8 0 -2.113853 0.447716 -0.750096 26 8 0 0.703466 0.218809 -0.747087 27 8 0 5.349692 -0.258592 -0.305661 28 8 0 3.066169 0.681200 -0.103855 29 15 0 6.829558 -0.945734 -0.123621 30 15 0 1.999712 -0.557571 -0.197526 31 15 0 4.533901 0.802354 0.608141 32 1 0 -8.488115 1.029890 0.158384 33 1 0 -2.750753 -1.861897 -0.307766 34 1 0 0.661592 2.015303 0.295720 35 1 0 -0.218186 0.664625 1.071047 36 1 0 -1.020958 2.008051 -1.560834 37 1 0 -1.609118 2.876109 1.184375 38 1 0 -3.431090 1.484968 1.412852 39 1 0 -3.813408 1.305668 -1.600465 40 1 0 -8.679275 -3.415139 0.747195 41 1 0 -7.044653 -4.029253 0.579886 42 1 0 -1.385899 4.323013 -0.531003 43 1 0 -5.330654 2.405895 0.161023 44 1 0 6.025756 -2.482184 -1.441149 45 1 0 7.341445 -2.181499 1.584286 46 1 0 2.099619 -2.160378 -1.634199 47 1 0 4.878562 2.934179 0.596030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3122473 0.0392478 0.0361433 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3852.8669515731 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.64609075 A.U. after 12 cycles Convg = 0.9265D-08 -V/T = 2.0071 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010298541 RMS 0.001889135 Step number 7 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.73D-01 RLast= 2.57D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00234 0.00299 0.00893 0.01082 0.01333 Eigenvalues --- 0.01373 0.01915 0.02101 0.02185 0.02235 Eigenvalues --- 0.02240 0.02289 0.02330 0.02360 0.02380 Eigenvalues --- 0.02464 0.02577 0.02877 0.02880 0.03043 Eigenvalues --- 0.03693 0.04266 0.04630 0.05024 0.05174 Eigenvalues --- 0.05286 0.05336 0.05370 0.05376 0.05383 Eigenvalues --- 0.05414 0.05448 0.05482 0.05497 0.05517 Eigenvalues --- 0.05626 0.05729 0.05961 0.06110 0.06318 Eigenvalues --- 0.07706 0.08584 0.10736 0.11596 0.13598 Eigenvalues --- 0.13720 0.13790 0.13871 0.14161 0.14257 Eigenvalues --- 0.14353 0.14707 0.15492 0.15970 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16033 0.16482 0.16697 0.16999 Eigenvalues --- 0.17783 0.18205 0.19243 0.20132 0.21157 Eigenvalues --- 0.21349 0.21439 0.21597 0.21648 0.22018 Eigenvalues --- 0.22077 0.23616 0.23675 0.24431 0.24896 Eigenvalues --- 0.24979 0.24999 0.25001 0.25060 0.25578 Eigenvalues --- 0.25776 0.27376 0.27734 0.28502 0.33879 Eigenvalues --- 0.34020 0.34158 0.34190 0.34238 0.34271 Eigenvalues --- 0.37511 0.38706 0.39113 0.39895 0.41346 Eigenvalues --- 0.41525 0.43257 0.44020 0.44374 0.47015 Eigenvalues --- 0.49400 0.50186 0.51047 0.51139 0.51691 Eigenvalues --- 0.52186 0.53167 0.54435 0.55138 0.56624 Eigenvalues --- 0.61319 0.61684 0.62189 0.64009 0.64775 Eigenvalues --- 0.76821 0.76869 0.77454 0.80098 0.92509 Eigenvalues --- 0.93945 0.94768 0.96519 0.97791 0.98877 Eigenvalues --- 0.99006 0.99223 0.99549 0.99977 1.01487 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.819 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.83960 0.16040 Cosine: 0.983 > 0.970 Length: 1.017 GDIIS step was calculated using 2 of the last 7 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.672 Iteration 1 RMS(Cart)= 0.09275998 RMS(Int)= 0.00210975 Iteration 2 RMS(Cart)= 0.00423742 RMS(Int)= 0.00020307 Iteration 3 RMS(Cart)= 0.00001004 RMS(Int)= 0.00020296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020296 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52651 0.00222 0.00033 0.00150 0.00187 2.52838 R2 2.53287 -0.00131 -0.00007 -0.00163 -0.00167 2.53120 R3 2.06004 -0.00174 0.00038 -0.00362 -0.00324 2.05680 R4 2.47815 0.00091 -0.00009 0.00121 0.00117 2.47932 R5 2.62168 -0.00067 0.00026 -0.00146 -0.00120 2.62049 R6 2.04403 -0.00163 0.00030 -0.00298 -0.00268 2.04134 R7 2.86179 -0.00016 -0.00019 0.00023 0.00003 2.86183 R8 2.73495 -0.00166 -0.00015 -0.00295 -0.00310 2.73184 R9 2.07206 -0.00016 0.00006 -0.00027 -0.00021 2.07184 R10 2.06962 0.00015 0.00004 0.00035 0.00039 2.07001 R11 2.66890 -0.00114 -0.00005 -0.00116 -0.00124 2.66766 R12 2.63875 -0.00113 -0.00033 -0.00006 -0.00047 2.63828 R13 2.61551 0.00069 0.00058 -0.00147 -0.00085 2.61465 R14 2.55357 -0.00067 0.00037 -0.00168 -0.00131 2.55226 R15 2.54866 0.00006 -0.00002 -0.00034 -0.00034 2.54832 R16 2.54107 -0.00122 -0.00022 -0.00137 -0.00161 2.53947 R17 2.61041 -0.00580 -0.00039 -0.00416 -0.00460 2.60581 R18 2.95339 -0.00045 0.00074 -0.00045 0.00025 2.95364 R19 2.70925 -0.00122 0.00016 0.00085 0.00127 2.71053 R20 2.07570 0.00006 0.00006 0.00008 0.00013 2.07583 R21 2.94042 -0.00041 -0.00018 -0.00445 -0.00491 2.93551 R22 2.66530 0.00116 -0.00011 0.00247 0.00237 2.66767 R23 2.07846 -0.00005 0.00007 -0.00024 -0.00017 2.07828 R24 2.93297 -0.00568 -0.00219 -0.00610 -0.00842 2.92455 R25 2.63417 -0.00002 0.00053 -0.00126 -0.00074 2.63344 R26 2.08546 -0.00001 -0.00007 0.00009 0.00002 2.08549 R27 2.76141 -0.00567 -0.00159 -0.00265 -0.00424 2.75717 R28 2.66012 0.00168 0.00004 0.00178 0.00205 2.66217 R29 2.08126 -0.00015 -0.00016 0.00004 -0.00011 2.08115 R30 1.91044 -0.00235 0.00029 -0.00317 -0.00288 1.90756 R31 1.90966 -0.00232 0.00029 -0.00313 -0.00285 1.90681 R32 1.83196 -0.00006 -0.00005 0.00005 -0.00000 1.83196 R33 1.85952 -0.00139 -0.00092 0.00075 -0.00018 1.85934 R34 3.04427 -0.00428 -0.00011 -0.00454 -0.00465 3.03963 R35 1.84450 -0.00332 0.00018 -0.00359 -0.00341 1.84109 R36 3.05789 -0.00437 -0.00018 -0.00497 -0.00515 3.05274 R37 1.84529 -0.00379 0.00022 -0.00417 -0.00395 1.84134 R38 3.05198 -0.00412 -0.00017 -0.00470 -0.00487 3.04711 R39 1.84545 -0.00365 0.00023 -0.00408 -0.00385 1.84160 R40 3.04169 -0.00444 -0.00009 -0.00499 -0.00508 3.03661 R41 1.84440 -0.00358 0.00022 -0.00401 -0.00379 1.84061 R42 2.77452 -0.00126 0.00006 -0.00075 -0.00069 2.77383 R43 2.78437 -0.00132 0.00006 -0.00084 -0.00078 2.78359 R44 2.77537 -0.00089 0.00002 -0.00049 -0.00047 2.77490 R45 3.03831 -0.00452 0.00002 -0.00504 -0.00501 3.03330 R46 3.10244 -0.00290 -0.00026 -0.00382 -0.00408 3.09836 R47 3.06238 -0.00402 -0.00006 -0.00464 -0.00470 3.05769 R48 3.09400 -0.00352 -0.00023 -0.00420 -0.00443 3.08957 R49 3.09122 -0.00443 -0.00013 -0.00486 -0.00498 3.08624 A1 2.24138 0.00018 0.00077 -0.00086 -0.00017 2.24121 A2 2.01816 0.00015 -0.00057 0.00186 0.00118 2.01935 A3 2.02363 -0.00033 -0.00022 -0.00089 -0.00121 2.02241 A4 1.98804 -0.00275 -0.00078 -0.00250 -0.00388 1.98416 A5 2.19481 0.00109 0.00051 0.00026 0.00041 2.19522 A6 2.09915 0.00172 0.00001 0.00500 0.00464 2.10380 A7 1.89197 -0.00029 0.00000 -0.00024 -0.00024 1.89173 A8 1.92405 -0.00057 0.00020 -0.00520 -0.00500 1.91906 A9 1.92854 0.00050 -0.00011 0.00305 0.00294 1.93147 A10 1.89789 0.00023 0.00011 -0.00021 -0.00010 1.89779 A11 1.91166 0.00008 -0.00005 0.00223 0.00218 1.91384 A12 1.90938 0.00004 -0.00015 0.00034 0.00019 1.90957 A13 2.02102 -0.00091 -0.00091 0.00090 -0.00002 2.02100 A14 2.32200 0.00106 0.00085 -0.00132 -0.00031 2.32169 A15 1.93976 -0.00015 0.00004 0.00054 0.00043 1.94019 A16 2.13432 0.00016 0.00003 0.00011 0.00016 2.13448 A17 2.07904 -0.00116 -0.00022 -0.00179 -0.00207 2.07698 A18 2.06982 0.00100 0.00019 0.00169 0.00191 2.07173 A19 2.20636 0.00378 0.00208 0.00078 0.00292 2.20928 A20 1.83927 -0.00029 -0.00034 -0.00107 -0.00163 1.83763 A21 2.23698 -0.00350 -0.00192 0.00043 -0.00127 2.23572 A22 1.99035 -0.00048 0.00003 -0.00245 -0.00211 1.98824 A23 1.90220 -0.00011 -0.00002 -0.00279 -0.00263 1.89957 A24 1.91249 0.00030 0.00002 0.00434 0.00424 1.91673 A25 1.87670 -0.00035 0.00052 -0.00166 -0.00171 1.87498 A26 1.87818 0.00041 -0.00055 0.00229 0.00176 1.87994 A27 1.90208 0.00024 -0.00001 0.00030 0.00046 1.90254 A28 1.80469 -0.00006 -0.00080 -0.00616 -0.00810 1.79659 A29 1.95011 0.00011 0.00040 0.00368 0.00435 1.95446 A30 1.93415 0.00055 0.00008 0.00340 0.00383 1.93798 A31 1.92149 -0.00063 -0.00008 -0.00139 -0.00111 1.92037 A32 1.91406 0.00007 0.00011 -0.00145 -0.00098 1.91309 A33 1.93518 -0.00004 0.00022 0.00133 0.00129 1.93647 A34 1.78293 -0.00001 0.00027 -0.01380 -0.01490 1.76802 A35 1.94631 0.00198 0.00220 0.00926 0.01199 1.95831 A36 1.87690 0.00071 0.00145 -0.00371 -0.00199 1.87492 A37 2.01482 -0.00254 -0.00409 0.00754 0.00406 2.01888 A38 1.87183 0.00039 -0.00022 0.00106 0.00100 1.87282 A39 1.95847 -0.00035 0.00053 -0.00205 -0.00174 1.95673 A40 2.02657 -0.00881 -0.00505 -0.00742 -0.01197 2.01459 A41 1.84385 0.00084 0.00096 -0.01209 -0.01188 1.83197 A42 1.89523 0.00188 -0.00157 0.00922 0.00772 1.90295 A43 1.85428 0.00557 0.00411 0.01379 0.01811 1.87239 A44 1.89273 0.00094 -0.00050 -0.00164 -0.00214 1.89060 A45 1.95185 -0.00038 0.00218 -0.00220 0.00016 1.95201 A46 2.08115 -0.00003 -0.00004 0.00005 0.00001 2.08116 A47 2.10069 0.00008 -0.00003 0.00042 0.00039 2.10108 A48 2.10133 -0.00005 0.00007 -0.00046 -0.00039 2.10094 A49 2.06736 0.00082 0.00006 0.00164 0.00171 2.06907 A50 1.95075 -0.00270 -0.00194 -0.00008 -0.00208 1.94868 A51 1.81468 -0.00003 0.00012 0.00114 0.00106 1.81573 A52 1.84208 0.00327 0.00062 0.00460 0.00479 1.84688 A53 2.23911 0.00704 0.00335 0.00087 0.00417 2.24328 A54 2.20160 -0.01030 -0.00421 -0.00435 -0.00859 2.19301 A55 1.88442 0.00008 0.00029 -0.00071 -0.00042 1.88401 A56 1.88218 -0.00228 -0.00006 -0.00674 -0.00680 1.87538 A57 1.96050 0.00027 -0.00004 0.00474 0.00470 1.96520 A58 1.93785 -0.00026 -0.00042 0.00267 0.00225 1.94010 A59 1.92057 -0.00008 -0.00042 0.00295 0.00253 1.92310 A60 1.93536 -0.00024 -0.00030 0.00223 0.00192 1.93728 A61 1.89039 -0.00132 -0.00137 -0.00719 -0.00924 1.88115 A62 2.08589 -0.00083 0.00043 -0.00036 0.00006 2.08596 A63 2.29864 -0.00438 0.00124 -0.01186 -0.01061 2.28803 A64 2.29879 -0.00289 0.00063 -0.00604 -0.00541 2.29338 A65 1.85937 -0.00008 -0.00006 0.00050 0.00044 1.85981 A66 1.99037 0.00002 -0.00008 -0.00002 -0.00010 1.99027 A67 1.73396 0.00045 -0.00010 0.00281 0.00270 1.73666 A68 2.05248 -0.00034 0.00051 -0.00273 -0.00221 2.05026 A69 1.72477 0.00043 -0.00068 0.00350 0.00282 1.72759 A70 2.05846 -0.00033 0.00025 -0.00281 -0.00256 2.05590 A71 2.04408 -0.00036 0.00053 -0.00265 -0.00211 2.04197 A72 1.77377 0.00089 -0.00036 0.00458 0.00422 1.77798 A73 1.74778 0.00058 -0.00044 0.00318 0.00273 1.75051 A74 2.05348 -0.00074 0.00037 -0.00409 -0.00372 2.04976 A75 2.04103 -0.00010 0.00006 -0.00091 -0.00085 2.04018 A76 1.75112 0.00003 -0.00041 0.00178 0.00136 1.75248 A77 2.04880 -0.00082 0.00068 -0.00464 -0.00396 2.04484 A78 1.75630 0.00085 -0.00068 0.00462 0.00394 1.76024 A79 1.75914 0.00036 -0.00008 0.00217 0.00208 1.76123 A80 2.07553 -0.00018 0.00035 -0.00198 -0.00163 2.07390 A81 2.03675 -0.00023 -0.00000 -0.00120 -0.00120 2.03555 A82 1.72922 0.00033 -0.00053 0.00302 0.00249 1.73171 D1 0.01989 -0.00036 0.00212 -0.02135 -0.01923 0.00066 D2 -3.12649 0.00026 0.00009 0.00853 0.00865 -3.11784 D3 -0.00008 0.00034 -0.00015 0.01240 0.01229 0.01221 D4 -3.13688 -0.00028 0.00189 -0.01757 -0.01563 3.13067 D5 -0.02807 0.00095 -0.00457 0.05155 0.04689 0.01882 D6 -3.11731 -0.00054 -0.00029 -0.01006 -0.01022 -3.12753 D7 0.04256 -0.00121 0.00520 -0.06498 -0.05981 -0.01725 D8 -3.12802 -0.00098 0.00012 -0.02399 -0.02352 3.13165 D9 3.13497 0.00018 0.00121 -0.00723 -0.00614 3.12883 D10 -0.03562 0.00041 -0.00386 0.03376 0.03015 -0.00546 D11 -3.08253 -0.00009 0.00038 0.05347 0.05367 -3.02885 D12 1.10372 0.00074 -0.00030 0.05920 0.05910 1.16281 D13 -0.97625 0.00033 -0.00029 0.05793 0.05761 -0.91864 D14 -1.00702 -0.00032 0.00063 0.05005 0.05050 -0.95651 D15 -3.10396 0.00052 -0.00004 0.05577 0.05593 -3.04803 D16 1.09926 0.00011 -0.00004 0.05450 0.05444 1.15370 D17 1.10569 -0.00032 0.00050 0.04905 0.04937 1.15507 D18 -0.99125 0.00052 -0.00018 0.05478 0.05480 -0.93645 D19 -3.07122 0.00011 -0.00017 0.05351 0.05331 -3.01791 D20 -3.00821 -0.00018 -0.00049 0.00169 0.00119 -3.00701 D21 1.18302 0.00054 -0.00080 0.00820 0.00740 1.19042 D22 -0.90274 0.00031 -0.00065 0.00659 0.00594 -0.89680 D23 3.13838 0.00006 -0.00059 0.00495 0.00435 -3.14045 D24 -0.00727 0.00009 -0.00147 0.00970 0.00819 0.00092 D25 -0.03717 0.00012 -0.00118 0.01011 0.00887 -0.02829 D26 3.10037 0.00015 -0.00207 0.01486 0.01271 3.11308 D27 0.02978 -0.00000 0.00389 -0.01962 -0.01572 0.01405 D28 3.13730 -0.00044 0.00032 -0.01560 -0.01527 3.12202 D29 -3.08521 -0.00008 0.00433 -0.02363 -0.01925 -3.10446 D30 0.02231 -0.00051 0.00077 -0.01961 -0.01880 0.00351 D31 -3.10605 -0.00024 0.00286 -0.02343 -0.02059 -3.12664 D32 0.00277 -0.00020 0.00227 -0.01844 -0.01624 -0.01347 D33 -3.13721 -0.00011 -0.00003 -0.00235 -0.00239 -3.13959 D34 -0.00283 0.00001 -0.00027 0.00073 0.00045 -0.00238 D35 0.00842 -0.00013 0.00085 -0.00707 -0.00621 0.00222 D36 -3.14039 -0.00002 0.00061 -0.00399 -0.00337 3.13943 D37 -0.01466 0.00012 -0.00110 0.00828 0.00714 -0.00752 D38 3.12302 0.00015 -0.00196 0.01285 0.01084 3.13386 D39 -0.02581 -0.00017 -0.00304 0.00925 0.00617 -0.01964 D40 -3.12561 0.00025 0.00122 0.00435 0.00559 -3.12002 D41 -0.03678 0.00092 -0.00335 0.04750 0.04425 0.00747 D42 3.13299 0.00032 0.00118 0.00755 0.00904 -3.14115 D43 3.06994 0.00066 -0.00679 0.05162 0.04482 3.11475 D44 -0.04348 0.00007 -0.00227 0.01167 0.00961 -0.03387 D45 -2.11831 0.00010 -0.00087 0.07214 0.07121 -2.04710 D46 2.09893 0.00083 -0.00051 0.07558 0.07514 2.17407 D47 -0.06868 0.00040 -0.00115 0.06864 0.06737 -0.00130 D48 -0.00712 -0.00059 -0.00050 0.06588 0.06535 0.05823 D49 -2.07306 0.00014 -0.00014 0.06931 0.06928 -2.00378 D50 2.04252 -0.00029 -0.00078 0.06237 0.06151 2.10403 D51 2.03956 -0.00027 -0.00052 0.06656 0.06591 2.10547 D52 -0.02638 0.00046 -0.00016 0.06999 0.06984 0.04345 D53 -2.19399 0.00003 -0.00080 0.06305 0.06207 -2.13192 D54 2.56719 -0.00042 0.00068 -0.02675 -0.02617 2.54102 D55 0.40148 0.00045 0.00032 -0.02099 -0.02092 0.38056 D56 -1.62956 0.00002 0.00069 -0.02296 -0.02231 -1.65187 D57 -0.34061 -0.00058 0.00002 -0.08240 -0.08218 -0.42279 D58 -2.50247 0.00142 0.00360 -0.08773 -0.08398 -2.58646 D59 1.62665 0.00011 0.00043 -0.08856 -0.08815 1.53850 D60 1.74512 -0.00079 0.00001 -0.08218 -0.08211 1.66301 D61 -0.41674 0.00121 0.00359 -0.08751 -0.08392 -0.50066 D62 -2.57080 -0.00010 0.00041 -0.08834 -0.08809 -2.65889 D63 -2.40427 -0.00122 0.00030 -0.08238 -0.08187 -2.48613 D64 1.71705 0.00079 0.00388 -0.08771 -0.08367 1.63338 D65 -0.43701 -0.00053 0.00071 -0.08853 -0.08784 -0.52485 D66 -1.30712 -0.00064 0.00063 -0.01552 -0.01541 -1.32253 D67 2.98117 -0.00025 0.00142 -0.00929 -0.00734 2.97382 D68 0.85990 0.00012 0.00119 -0.00742 -0.00623 0.85368 D69 2.64769 0.00373 0.00369 0.08014 0.08384 2.73153 D70 0.59804 0.00120 0.00083 0.07556 0.07621 0.67426 D71 -1.49826 0.00021 -0.00144 0.08003 0.07862 -1.41964 D72 -1.52030 0.00480 0.00439 0.08616 0.09054 -1.42976 D73 2.71324 0.00226 0.00153 0.08158 0.08291 2.79615 D74 0.61694 0.00127 -0.00074 0.08604 0.08532 0.70225 D75 0.67665 0.00280 0.00205 0.08979 0.09201 0.76866 D76 -1.37299 0.00027 -0.00082 0.08520 0.08437 -1.28862 D77 2.81389 -0.00072 -0.00309 0.08967 0.08678 2.90067 D78 2.79507 0.00064 -0.00714 0.09516 0.08753 2.88260 D79 0.77073 0.00092 -0.00629 0.10128 0.09545 0.86618 D80 -1.38114 0.00271 -0.00324 0.09551 0.09229 -1.28884 D81 -2.03767 -0.00212 -0.00280 -0.01341 -0.01596 -2.05363 D82 1.06933 -0.00155 -0.00858 0.03566 0.02728 1.09661 D83 0.00620 -0.00226 -0.00178 -0.02323 -0.02526 -0.01906 D84 3.11320 -0.00169 -0.00756 0.02584 0.01798 3.13118 D85 2.10697 0.00089 0.00293 -0.01902 -0.01602 2.09095 D86 -1.06921 0.00146 -0.00285 0.03005 0.02722 -1.04199 D87 -0.63371 -0.00148 -0.00064 -0.03490 -0.03515 -0.66887 D88 -2.79609 0.00541 0.00255 -0.02705 -0.02426 -2.82035 D89 1.42503 0.00109 -0.00076 -0.03228 -0.03295 1.39209 D90 0.87725 0.00074 -0.00104 0.00759 0.00655 0.88380 D91 -3.11223 0.00023 -0.00047 0.00433 0.00386 -3.10837 D92 -0.90615 0.00015 -0.00027 0.00278 0.00251 -0.90364 D93 1.62943 0.00077 -0.00136 0.01164 0.01028 1.63971 D94 -0.62897 0.00109 -0.00161 0.01343 0.01182 -0.61715 D95 -2.86366 0.00138 -0.00171 0.01594 0.01423 -2.84943 D96 0.72455 -0.00044 0.00053 -0.00417 -0.00364 0.72091 D97 -1.53788 0.00005 -0.00003 -0.00077 -0.00079 -1.53868 D98 2.94980 -0.00034 0.00059 -0.00449 -0.00390 2.94590 D99 -0.55428 0.00128 -0.00170 0.01476 0.01306 -0.54122 D100 -2.83444 0.00136 -0.00205 0.01669 0.01464 -2.81980 D101 1.67744 0.00074 -0.00132 0.01196 0.01063 1.68807 D102 -3.00790 -0.00132 0.00205 -0.01541 -0.01337 -3.02127 D103 1.01876 -0.00108 0.00138 -0.01293 -0.01155 1.00722 D104 -1.21505 -0.00050 0.00140 -0.01057 -0.00917 -1.22422 D105 3.08587 0.00130 -0.00190 0.01766 0.01577 3.10164 D106 1.19206 0.00119 -0.00166 0.01573 0.01407 1.20613 D107 -1.03858 0.00148 -0.00194 0.01818 0.01624 -1.02234 D108 1.55578 0.00042 -0.00074 0.00770 0.00696 1.56274 D109 -0.70743 0.00089 -0.00129 0.01127 0.00998 -0.69745 D110 -2.93182 0.00104 -0.00107 0.01159 0.01052 -2.92130 D111 -1.54539 -0.00025 0.00053 -0.00585 -0.00532 -1.55071 D112 0.68189 -0.00032 0.00090 -0.00732 -0.00642 0.67546 D113 2.92385 -0.00132 0.00110 -0.01177 -0.01067 2.91318 D114 2.93794 0.00017 0.00014 -0.00386 -0.00373 2.93421 D115 -1.10568 -0.00075 0.00095 -0.00889 -0.00795 -1.11363 D116 1.14472 -0.00087 0.00098 -0.00981 -0.00884 1.13588 Item Value Threshold Converged? Maximum Force 0.010299 0.002500 NO RMS Force 0.001889 0.001667 NO Maximum Displacement 0.458537 0.010000 NO RMS Displacement 0.094215 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362314 0.000000 3 C 7.773772 4.776909 0.000000 4 C 2.673045 2.125123 6.592252 0.000000 5 C 2.309367 3.523361 7.946457 1.411665 0.000000 6 C 2.219961 2.206098 5.827073 1.396118 2.378482 7 C 6.614638 4.144097 1.514413 5.739089 7.052931 8 C 6.098128 4.668186 2.579870 5.802137 6.956714 9 C 4.602107 3.669118 3.536234 4.414672 5.480725 10 C 4.372808 2.563666 3.544805 3.627570 4.864698 11 N 3.538447 4.293924 8.918216 2.419567 1.350596 12 N 1.337961 4.438266 8.450408 2.378489 1.348512 13 N 1.339455 3.522375 6.490820 2.447711 2.817885 14 N 4.033823 1.312002 6.045145 1.383615 2.563687 15 N 3.557896 1.386701 4.535994 2.205872 3.521530 16 O 6.452451 5.664917 3.606314 6.595356 7.653105 17 O 4.073455 4.555410 4.823099 4.716815 5.503061 18 O 14.877368 10.845445 7.640215 12.967685 14.352132 19 O 14.427700 10.463960 7.213643 12.512569 13.851120 20 O 10.587059 6.622233 3.877070 8.742452 10.144019 21 O 12.916158 9.737679 5.165240 11.690512 13.064580 22 O 15.729010 11.991456 8.063948 14.069311 15.455134 23 O 9.789743 5.864741 3.242192 7.889936 9.236188 24 O 12.418626 9.023744 4.967371 10.941761 12.265739 25 O 5.680259 2.753739 2.398655 4.454276 5.816179 26 O 8.512980 5.005618 1.445630 7.021941 8.426240 27 O 13.117979 9.356681 5.535026 11.442088 12.836224 28 O 10.814310 7.342378 3.101721 9.357376 10.748214 29 P 14.628682 10.748925 7.125537 12.843110 14.225168 30 P 9.811072 6.011179 2.636820 8.091862 9.489351 31 P 12.273333 8.801565 4.558865 10.803087 12.177084 32 H 1.088413 5.396700 8.470510 3.761044 3.272928 33 H 5.421187 1.080233 4.189887 3.180653 4.557791 34 H 8.522290 5.818679 1.096373 7.549690 8.872238 35 H 7.563070 4.468830 1.095403 6.246330 7.570875 36 H 7.105221 4.790778 2.151337 6.354501 7.653079 37 H 6.736831 5.281476 2.596576 6.423583 7.549746 38 H 4.743921 3.520252 3.571623 4.278997 5.331775 39 H 4.364969 3.243611 4.175194 4.022033 5.138243 40 H 3.840872 5.281256 9.859398 3.324328 2.043293 41 H 4.358562 4.113069 8.806685 2.635054 2.054466 42 H 7.419973 6.414820 3.590332 7.487434 8.582669 43 H 3.094352 4.229798 5.458042 3.993672 4.635981 44 H 14.212420 10.099594 7.214907 12.218409 13.591707 45 H 15.309093 11.340616 8.139283 13.370286 14.692271 46 H 10.378673 6.250474 4.285600 8.365411 9.744491 47 H 12.868820 9.921062 5.227065 11.793409 13.138401 6 7 8 9 10 6 C 0.000000 7 C 4.776324 0.000000 8 C 4.641879 1.563001 0.000000 9 C 3.216746 2.437868 1.553405 0.000000 10 C 2.524966 2.296995 2.397980 1.547606 0.000000 11 N 3.642199 8.145647 8.158600 6.708149 6.040081 12 N 2.674126 7.411102 7.064550 5.542283 5.149406 13 N 1.343827 5.289637 4.800024 3.333078 3.061359 14 N 2.293122 5.431125 5.821483 4.643866 3.668231 15 N 1.378936 3.552001 3.725742 2.542224 1.459031 16 O 5.302784 2.467307 1.411669 2.430641 3.147886 17 O 3.390417 3.637357 2.447676 1.393555 2.491143 18 O 12.693886 8.875899 10.145853 11.134460 10.727142 19 O 12.292375 8.657128 9.722372 10.619742 10.462830 20 O 8.405030 4.857559 6.314026 7.094421 6.465804 21 O 10.988119 6.386451 7.134930 8.479791 8.642098 22 O 13.637048 9.414395 10.405645 11.573539 11.502599 23 O 7.655120 4.571186 5.696395 6.255511 5.984986 24 O 10.454384 6.454785 7.155803 8.201809 8.437728 25 O 3.642551 1.434351 2.417293 2.346410 1.408762 26 O 6.423637 2.400939 3.820984 4.655237 4.233000 27 O 11.006251 6.871705 7.980790 9.068835 8.892837 28 O 8.772500 4.449285 5.505132 6.627879 6.551334 29 P 12.493083 8.486388 9.591546 10.648175 10.459294 30 P 7.671566 3.919374 5.208552 6.020202 5.671052 31 P 10.254302 5.964884 6.856575 8.013804 8.077517 32 H 3.209760 7.250353 6.557460 5.114339 5.084868 33 H 3.230668 3.820772 4.658311 3.979291 2.852282 34 H 6.696111 2.151446 2.787085 4.052189 4.344804 35 H 5.612130 2.159683 2.886804 3.497027 3.640105 36 H 5.342983 1.098484 2.166648 3.168844 2.835963 37 H 5.340780 2.210579 1.099781 2.183902 3.289886 38 H 3.308770 2.883668 2.158172 1.103592 2.151526 39 H 2.823672 2.739719 2.795655 2.172431 1.101296 40 H 4.421763 9.048997 8.971770 7.482865 6.895035 41 H 4.005733 8.163675 8.342566 6.969080 6.196317 42 H 6.224794 2.750148 1.943174 3.265453 3.962498 43 H 2.677854 4.251675 3.276878 1.931968 2.587645 44 H 12.010981 8.415434 9.751204 10.642316 10.142393 45 H 13.182220 9.597261 10.627349 11.516976 11.391545 46 H 8.169849 5.144155 6.645557 7.234717 6.452505 47 H 11.028949 6.417848 6.961228 8.343183 8.678488 11 12 13 14 15 11 N 0.000000 12 N 2.322051 0.000000 13 N 4.167527 2.410650 0.000000 14 N 3.080222 3.722418 3.589358 0.000000 15 N 4.625165 4.032424 2.448263 2.259628 0.000000 16 O 8.929821 7.570693 5.180013 6.785376 4.558990 17 O 6.812187 5.222151 2.932188 5.307945 3.250350 18 O 14.909935 15.241098 13.677376 11.869590 11.327758 19 O 14.368167 14.745753 13.277639 11.421913 10.977175 20 O 10.804333 10.978547 9.388546 7.728740 7.035920 21 O 13.950970 13.613943 11.617279 10.969313 9.674903 22 O 16.125974 16.223721 14.483985 13.092177 12.280482 23 O 9.837836 10.098674 8.669191 6.867555 6.362811 24 O 12.999926 12.939036 11.219788 10.108979 9.187597 25 O 6.846314 6.316297 4.406704 4.053579 2.309645 26 O 9.290255 9.075788 7.249065 6.263875 5.053528 27 O 13.531991 13.603093 11.876700 10.480507 9.642606 28 O 11.571829 11.398652 9.545002 8.550869 7.424606 29 P 14.842432 15.052551 13.411767 11.810596 11.135022 30 P 10.218143 10.258767 8.596778 7.162951 6.308840 31 P 12.959989 12.842345 11.019740 9.965234 8.926331 32 H 4.379619 2.058599 2.061864 5.120948 4.478103 33 H 5.211183 5.515550 4.504549 2.131996 2.147588 34 H 9.887431 9.286983 7.225510 7.080603 5.462870 35 H 8.469775 8.138844 6.351986 5.645124 4.373683 36 H 8.769130 7.958933 5.770376 6.079655 4.158226 37 H 8.709050 7.668241 5.500093 6.395672 4.458295 38 H 6.458940 5.514054 3.605969 4.397568 2.666859 39 H 6.362145 5.260673 3.068162 4.237339 2.086127 40 H 1.009437 2.509556 4.719186 4.086156 5.517113 41 H 1.009041 3.241739 4.781249 2.808875 4.739862 42 H 9.843511 8.531451 6.145837 7.588417 5.398630 43 H 5.959999 4.262765 2.008935 4.778175 2.909729 44 H 14.105140 14.520902 13.041647 11.083225 10.656011 45 H 15.173809 15.603061 14.174876 12.264391 11.880745 46 H 10.309722 10.662077 9.241412 7.264031 6.832025 47 H 14.067067 13.617397 11.575545 11.154023 9.760925 16 17 18 19 20 16 O 0.000000 17 O 2.644413 0.000000 18 O 10.818529 12.445222 0.000000 19 O 10.607836 11.945036 2.584200 0.000000 20 O 7.082573 8.420279 4.365574 4.832900 0.000000 21 O 7.553361 9.568381 4.681359 4.482536 4.558822 22 O 10.999992 12.801029 2.581674 2.636653 5.799021 23 O 6.839914 7.635464 5.551328 4.650128 2.631755 24 O 7.995282 9.405308 4.869652 3.311740 4.576892 25 O 3.383085 3.601719 9.322501 9.114020 5.060190 26 O 4.682686 5.966914 6.535479 6.437302 2.498275 27 O 8.663928 10.339960 2.479187 2.474890 3.241277 28 O 6.223516 7.875509 4.761501 4.464539 2.493088 29 P 10.295085 11.933943 1.608502 1.615441 4.538766 30 P 6.139630 7.369212 5.163479 4.865988 1.612462 31 P 7.552287 9.229553 4.084466 3.373351 3.599843 32 H 6.732340 4.309151 15.735918 15.285703 11.450294 33 H 5.737077 5.084395 9.800534 9.458690 5.611326 34 H 3.571297 5.193479 7.528095 7.059308 4.220716 35 H 4.152684 4.832902 7.898700 7.145175 4.258338 36 H 2.440326 4.145217 8.794535 8.876720 4.822351 37 H 2.076686 2.983868 10.018179 9.359608 6.463877 38 H 3.308493 2.077915 11.050635 10.300729 7.117844 39 H 3.044497 2.639577 11.184410 11.132723 6.901616 40 H 9.683947 7.449133 15.917474 15.353303 11.812203 41 H 9.213358 7.260862 14.389104 13.844953 10.382482 42 H 0.969432 3.554520 10.409797 10.238890 6.927470 43 H 3.537785 0.983920 13.019592 12.520925 8.890110 44 H 10.486055 11.978127 0.974265 2.722076 3.719160 45 H 11.521165 12.837147 3.046203 0.974397 5.788831 46 H 7.487528 8.577332 4.754694 5.209620 0.974532 47 H 7.337392 9.356002 5.585920 5.108391 5.281764 21 22 23 24 25 21 O 0.000000 22 O 3.690763 0.000000 23 O 4.913172 6.343943 0.000000 24 O 2.625389 4.047847 3.567008 0.000000 25 O 7.444552 10.161274 4.695650 7.242407 0.000000 26 O 4.836654 7.322727 2.631651 4.791009 2.858192 27 O 2.485862 2.662186 3.891883 2.658097 7.531752 28 O 2.498571 4.973459 2.649801 2.640681 5.246549 29 P 3.602233 1.467846 5.098542 3.511471 9.086979 30 P 4.110025 5.999086 1.473011 3.630406 4.290556 31 P 1.606907 3.605233 3.485352 1.468416 6.803765 32 H 13.555056 16.498499 10.670563 13.142535 6.455336 33 H 8.928760 11.017246 4.910644 8.190493 2.471759 34 H 4.429293 7.624839 3.664652 4.488207 3.349799 35 H 5.606030 8.290107 2.893895 4.871687 2.614043 36 H 6.304021 9.385022 5.104111 6.795999 2.071317 37 H 6.736090 10.044119 5.517608 6.573785 3.170857 38 H 8.493083 11.444162 5.884263 7.877140 2.679526 39 H 9.065334 12.005552 6.778953 9.140271 2.086121 40 H 14.917277 17.122123 10.824801 13.954433 7.777539 41 H 13.716434 15.695784 9.407190 12.675865 6.813404 42 H 6.890528 10.431700 6.799735 7.550092 3.933578 43 H 10.372328 13.504150 8.077438 10.104498 3.895086 44 H 4.979635 3.417086 4.973195 4.938030 8.733767 45 H 5.183281 2.753876 5.527283 3.972450 10.052975 46 H 5.498650 6.453349 2.757956 5.266333 5.072747 47 H 0.974010 4.340500 5.300247 2.719280 7.573015 26 27 28 29 30 26 O 0.000000 27 O 4.687712 0.000000 28 O 2.489550 2.476310 0.000000 29 P 6.259129 1.639581 4.093831 0.000000 30 P 1.605152 3.353624 1.634928 4.829179 0.000000 31 P 4.097652 1.618057 1.633166 2.965448 2.978564 32 H 9.292442 13.907444 11.551247 15.445614 10.640990 33 H 4.191230 8.387393 6.481775 9.745346 5.066700 34 H 2.076061 5.252158 2.786912 6.852847 2.941611 35 H 2.086869 5.797163 3.491056 7.299930 2.828804 36 H 2.591965 6.880969 4.538308 8.511513 4.170592 37 H 4.011913 7.731440 5.281665 9.302190 5.168044 38 H 4.742571 8.968000 6.584560 10.489591 5.905691 39 H 4.743562 9.405610 7.075159 10.996503 6.278878 40 H 10.271818 14.530941 12.553709 15.842391 11.215227 41 H 9.056300 13.128147 11.289875 14.374174 9.863128 42 H 4.628904 8.209926 5.825908 9.828714 5.989909 43 H 6.504163 10.991881 8.553088 12.571491 7.897049 44 H 6.030172 2.588942 4.548637 2.177339 4.646907 45 H 7.399338 3.348061 5.396861 2.166905 5.825142 46 H 2.899193 3.983967 3.366410 5.104722 2.152717 47 H 5.166453 3.347281 2.978299 4.387974 4.595517 31 32 33 34 35 31 P 0.000000 32 H 12.999415 0.000000 33 H 7.926921 6.438706 0.000000 34 H 4.072816 9.134738 5.275858 0.000000 35 H 4.769213 8.302829 3.892008 1.788907 0.000000 36 H 6.088628 7.686436 4.454106 2.525742 3.064173 37 H 6.455899 7.170972 5.211526 2.520133 2.678172 38 H 7.872645 5.332899 3.803429 4.126988 3.192335 39 H 8.644522 4.957826 3.585558 4.877843 4.490743 40 H 13.937631 4.489502 6.215297 10.807844 9.406498 41 H 12.645299 5.277002 4.889326 9.817889 8.320383 42 H 7.057584 7.690667 6.366269 3.277364 4.257907 43 H 9.944147 3.348291 4.938519 5.957163 5.386863 44 H 4.154258 15.100997 9.039976 7.236783 7.436277 45 H 4.198656 16.170700 10.337560 7.960250 8.029432 46 H 4.434948 11.293745 5.200213 4.821583 4.539129 47 H 2.156974 13.454550 9.180610 4.354558 5.619109 36 37 38 39 40 36 H 0.000000 37 H 2.923200 0.000000 38 H 3.832480 2.317334 0.000000 39 H 2.868896 3.841341 3.052824 0.000000 40 H 9.662676 9.512672 7.244006 7.160010 0.000000 41 H 8.805104 8.870727 6.655281 6.601357 1.751345 42 H 2.554881 2.255128 4.015665 3.887065 10.616130 43 H 4.773060 3.852384 2.412337 2.697425 6.547006 44 H 8.368258 9.684432 10.544185 10.613852 15.111506 45 H 9.834588 10.223157 11.161090 12.081145 16.151511 46 H 5.174773 6.870304 7.217430 6.908813 11.318016 47 H 6.393637 6.446297 8.334264 9.118888 15.012072 41 42 43 44 45 41 H 0.000000 42 H 10.090236 0.000000 43 H 6.481473 4.478480 0.000000 44 H 13.556468 10.155964 12.497593 0.000000 45 H 14.628785 11.138392 13.413516 3.320768 0.000000 46 H 9.822500 7.446110 8.948419 3.964485 6.127738 47 H 13.884636 6.625697 10.202212 5.893148 5.748330 46 47 46 H 0.000000 47 H 6.214351 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.720474 0.350216 0.137610 2 6 0 -3.869849 -1.664763 -0.239655 3 6 0 0.017419 1.093643 0.075325 4 6 0 -5.968407 -1.668111 0.095289 5 6 0 -7.331825 -1.914771 0.365558 6 6 0 -5.627574 -0.335200 -0.142042 7 6 0 -1.255826 1.528329 -0.619903 8 6 0 -2.060662 2.620313 0.156488 9 6 0 -3.401571 1.903544 0.474718 10 6 0 -3.444439 0.831381 -0.640501 11 7 0 -7.805214 -3.154869 0.614901 12 7 0 -8.194223 -0.878122 0.376125 13 7 0 -6.459609 0.719889 -0.122585 14 7 0 -4.853766 -2.486044 0.040973 15 7 0 -4.264719 -0.340223 -0.351957 16 8 0 -2.299858 3.763804 -0.635991 17 8 0 -4.477815 2.788349 0.503267 18 8 0 6.914540 -1.856939 -1.372660 19 8 0 6.495456 -1.882519 1.177203 20 8 0 2.596449 -1.260210 -1.609802 21 8 0 5.061141 2.206538 0.030260 22 8 0 8.004060 -0.020270 0.078075 23 8 0 1.875068 -1.427234 0.915638 24 8 0 4.543262 0.638760 2.071471 25 8 0 -2.113444 0.388547 -0.770733 26 8 0 0.738601 0.204899 -0.807781 27 8 0 5.377175 -0.237551 -0.295416 28 8 0 3.085328 0.685548 -0.129765 29 15 0 6.851710 -0.917593 -0.068450 30 15 0 2.039579 -0.563749 -0.266347 31 15 0 4.535268 0.804149 0.612420 32 1 0 -8.452222 1.154817 0.180097 33 1 0 -2.834748 -1.942336 -0.375384 34 1 0 0.645713 1.967126 0.285817 35 1 0 -0.211600 0.575512 1.012875 36 1 0 -1.018512 1.931516 -1.613778 37 1 0 -1.554983 2.890939 1.094875 38 1 0 -3.273578 1.373984 1.434457 39 1 0 -3.815201 1.293488 -1.568857 40 1 0 -8.789599 -3.278734 0.800929 41 1 0 -7.182715 -3.949003 0.611521 42 1 0 -1.474097 4.268946 -0.688425 43 1 0 -5.301861 2.251899 0.467658 44 1 0 6.126456 -2.422229 -1.465191 45 1 0 7.303383 -2.183998 1.630869 46 1 0 2.181566 -2.133411 -1.732700 47 1 0 4.875887 2.933704 0.651232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3211314 0.0388649 0.0359843 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3855.0063251908 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.64733201 A.U. after 12 cycles Convg = 0.8456D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004124927 RMS 0.001006256 Step number 8 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.74D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00236 0.00282 0.01009 0.01046 0.01337 Eigenvalues --- 0.01591 0.01934 0.02101 0.02184 0.02236 Eigenvalues --- 0.02247 0.02290 0.02334 0.02351 0.02380 Eigenvalues --- 0.02463 0.02876 0.02879 0.03029 0.03621 Eigenvalues --- 0.04177 0.04283 0.04612 0.05173 0.05275 Eigenvalues --- 0.05286 0.05334 0.05367 0.05385 0.05407 Eigenvalues --- 0.05446 0.05458 0.05482 0.05497 0.05517 Eigenvalues --- 0.05709 0.05745 0.05943 0.06081 0.06660 Eigenvalues --- 0.07758 0.09046 0.10590 0.11585 0.13622 Eigenvalues --- 0.13741 0.13791 0.13893 0.14170 0.14214 Eigenvalues --- 0.14310 0.14715 0.15304 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16026 0.16158 0.16494 0.16652 0.16944 Eigenvalues --- 0.17477 0.17978 0.19067 0.20161 0.21167 Eigenvalues --- 0.21364 0.21438 0.21609 0.21669 0.22020 Eigenvalues --- 0.22079 0.23589 0.23697 0.24409 0.24766 Eigenvalues --- 0.24985 0.25001 0.25002 0.25024 0.25616 Eigenvalues --- 0.26094 0.27376 0.27657 0.28504 0.33875 Eigenvalues --- 0.34021 0.34160 0.34190 0.34240 0.34271 Eigenvalues --- 0.37554 0.38549 0.39099 0.39856 0.41246 Eigenvalues --- 0.41549 0.43256 0.44016 0.44293 0.46171 Eigenvalues --- 0.48056 0.50209 0.51065 0.51138 0.51627 Eigenvalues --- 0.51896 0.53133 0.54085 0.55127 0.56652 Eigenvalues --- 0.59332 0.61319 0.62209 0.63498 0.64789 Eigenvalues --- 0.76821 0.76867 0.77451 0.79811 0.92490 Eigenvalues --- 0.93940 0.94758 0.96486 0.97758 0.98876 Eigenvalues --- 0.99006 0.99223 0.99549 0.99978 1.01399 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.951 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.78942 0.21058 Cosine: 0.951 > 0.500 Length: 1.052 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.16317334 RMS(Int)= 0.00512961 Iteration 2 RMS(Cart)= 0.01154158 RMS(Int)= 0.00008109 Iteration 3 RMS(Cart)= 0.00004529 RMS(Int)= 0.00007940 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007940 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52838 0.00061 -0.00039 0.00128 0.00087 2.52925 R2 2.53120 0.00019 0.00035 -0.00141 -0.00107 2.53013 R3 2.05680 -0.00059 0.00068 -0.00277 -0.00209 2.05472 R4 2.47932 0.00011 -0.00025 0.00046 0.00019 2.47952 R5 2.62049 -0.00040 0.00025 -0.00121 -0.00094 2.61955 R6 2.04134 -0.00050 0.00056 -0.00222 -0.00165 2.03969 R7 2.86183 0.00010 -0.00001 -0.00016 -0.00017 2.86166 R8 2.73184 -0.00053 0.00065 -0.00016 0.00049 2.73234 R9 2.07184 0.00001 0.00004 -0.00033 -0.00028 2.07156 R10 2.07001 -0.00019 -0.00008 -0.00012 -0.00020 2.06981 R11 2.66766 -0.00016 0.00026 -0.00116 -0.00089 2.66677 R12 2.63828 0.00008 0.00010 0.00054 0.00065 2.63893 R13 2.61465 -0.00048 0.00018 -0.00150 -0.00136 2.61330 R14 2.55226 -0.00031 0.00028 -0.00132 -0.00104 2.55121 R15 2.54832 -0.00016 0.00007 -0.00079 -0.00073 2.54759 R16 2.53947 -0.00010 0.00034 -0.00149 -0.00114 2.53833 R17 2.60581 -0.00153 0.00097 -0.00421 -0.00321 2.60260 R18 2.95364 0.00043 -0.00005 -0.00356 -0.00381 2.94983 R19 2.71053 0.00097 -0.00027 0.00131 0.00090 2.71143 R20 2.07583 -0.00013 -0.00003 -0.00020 -0.00023 2.07561 R21 2.93551 -0.00192 0.00103 -0.00910 -0.00805 2.92746 R22 2.66767 0.00024 -0.00050 0.00237 0.00187 2.66954 R23 2.07828 -0.00005 0.00004 -0.00025 -0.00021 2.07808 R24 2.92455 -0.00412 0.00177 -0.01047 -0.00847 2.91608 R25 2.63344 0.00049 0.00016 -0.00197 -0.00181 2.63162 R26 2.08549 0.00034 -0.00000 0.00126 0.00126 2.08674 R27 2.75717 -0.00149 0.00089 -0.00212 -0.00122 2.75595 R28 2.66217 0.00102 -0.00043 0.00489 0.00455 2.66672 R29 2.08115 -0.00047 0.00002 -0.00077 -0.00075 2.08040 R30 1.90756 -0.00093 0.00061 -0.00229 -0.00169 1.90587 R31 1.90681 -0.00094 0.00060 -0.00227 -0.00167 1.90514 R32 1.83196 -0.00009 0.00000 -0.00037 -0.00037 1.83159 R33 1.85934 -0.00121 0.00004 0.00005 0.00009 1.85943 R34 3.03963 -0.00281 0.00098 -0.00192 -0.00094 3.03869 R35 1.84109 -0.00176 0.00072 -0.00270 -0.00198 1.83911 R36 3.05274 -0.00285 0.00108 -0.00197 -0.00089 3.05185 R37 1.84134 -0.00197 0.00083 -0.00339 -0.00255 1.83879 R38 3.04711 -0.00269 0.00103 -0.00170 -0.00067 3.04644 R39 1.84160 -0.00187 0.00081 -0.00331 -0.00250 1.83910 R40 3.03661 -0.00283 0.00107 -0.00233 -0.00126 3.03535 R41 1.84061 -0.00184 0.00080 -0.00324 -0.00244 1.83817 R42 2.77383 -0.00058 0.00015 -0.00074 -0.00059 2.77324 R43 2.78359 -0.00056 0.00017 -0.00074 -0.00058 2.78301 R44 2.77490 -0.00035 0.00010 -0.00029 -0.00020 2.77471 R45 3.03330 -0.00278 0.00106 -0.00299 -0.00194 3.03136 R46 3.09836 -0.00124 0.00086 0.00081 0.00167 3.10003 R47 3.05769 -0.00208 0.00099 -0.00162 -0.00063 3.05706 R48 3.08957 -0.00197 0.00093 -0.00054 0.00040 3.08996 R49 3.08624 -0.00269 0.00105 -0.00167 -0.00063 3.08561 A1 2.24121 0.00042 0.00004 0.00226 0.00230 2.24352 A2 2.01935 -0.00023 -0.00025 0.00020 -0.00004 2.01930 A3 2.02241 -0.00016 0.00026 -0.00238 -0.00211 2.02030 A4 1.98416 -0.00015 0.00082 -0.00182 -0.00083 1.98332 A5 2.19522 0.00009 -0.00009 -0.00042 -0.00045 2.19477 A6 2.10380 0.00006 -0.00098 0.00215 0.00123 2.10502 A7 1.89173 -0.00028 0.00005 -0.00255 -0.00250 1.88923 A8 1.91906 0.00020 0.00105 -0.00313 -0.00208 1.91698 A9 1.93147 0.00000 -0.00062 0.00367 0.00305 1.93453 A10 1.89779 0.00010 0.00002 0.00002 0.00004 1.89782 A11 1.91384 -0.00003 -0.00046 0.00029 -0.00016 1.91368 A12 1.90957 0.00001 -0.00004 0.00160 0.00156 1.91113 A13 2.02100 -0.00006 0.00000 0.00115 0.00116 2.02216 A14 2.32169 -0.00003 0.00006 -0.00243 -0.00243 2.31926 A15 1.94019 0.00009 -0.00009 0.00153 0.00145 1.94164 A16 2.13448 -0.00006 -0.00003 0.00003 -0.00001 2.13447 A17 2.07698 -0.00017 0.00044 -0.00186 -0.00141 2.07557 A18 2.07173 0.00022 -0.00040 0.00183 0.00142 2.07315 A19 2.20928 0.00074 -0.00061 0.00127 0.00064 2.20991 A20 1.83763 -0.00007 0.00034 -0.00229 -0.00186 1.83578 A21 2.23572 -0.00068 0.00027 0.00115 0.00134 2.23706 A22 1.98824 0.00013 0.00044 -0.00142 -0.00084 1.98740 A23 1.89957 0.00020 0.00055 -0.00439 -0.00369 1.89588 A24 1.91673 -0.00036 -0.00089 0.00237 0.00138 1.91810 A25 1.87498 -0.00041 0.00036 -0.00186 -0.00192 1.87307 A26 1.87994 0.00042 -0.00037 0.00480 0.00452 1.88446 A27 1.90254 0.00002 -0.00010 0.00056 0.00058 1.90312 A28 1.79659 -0.00015 0.00171 -0.00344 -0.00227 1.79432 A29 1.95446 -0.00001 -0.00092 -0.00350 -0.00430 1.95016 A30 1.93798 0.00046 -0.00081 0.01353 0.01277 1.95075 A31 1.92037 -0.00097 0.00023 -0.01499 -0.01469 1.90569 A32 1.91309 0.00057 0.00021 0.00639 0.00673 1.91982 A33 1.93647 0.00008 -0.00027 0.00153 0.00120 1.93767 A34 1.76802 0.00116 0.00314 -0.00681 -0.00376 1.76427 A35 1.95831 -0.00087 -0.00253 -0.00839 -0.01083 1.94747 A36 1.87492 0.00015 0.00042 0.00300 0.00340 1.87831 A37 2.01888 -0.00112 -0.00085 0.00506 0.00411 2.02299 A38 1.87282 -0.00104 -0.00021 -0.01088 -0.01103 1.86180 A39 1.95673 0.00168 0.00037 0.01566 0.01603 1.97277 A40 2.01459 -0.00275 0.00252 -0.01624 -0.01376 2.00084 A41 1.83197 0.00068 0.00250 -0.00462 -0.00221 1.82976 A42 1.90295 -0.00078 -0.00163 0.00426 0.00260 1.90555 A43 1.87239 0.00043 -0.00381 -0.00641 -0.01034 1.86204 A44 1.89060 0.00203 0.00045 0.01234 0.01286 1.90346 A45 1.95201 0.00039 -0.00003 0.01058 0.01052 1.96253 A46 2.08116 0.00002 -0.00000 0.00009 0.00008 2.08124 A47 2.10108 -0.00003 -0.00008 0.00026 0.00017 2.10125 A48 2.10094 0.00000 0.00008 -0.00032 -0.00024 2.10069 A49 2.06907 -0.00004 -0.00036 -0.00009 -0.00045 2.06862 A50 1.94868 -0.00091 0.00044 -0.00270 -0.00224 1.94644 A51 1.81573 -0.00027 -0.00022 -0.00076 -0.00094 1.81480 A52 1.84688 0.00043 -0.00101 0.00318 0.00221 1.84908 A53 2.24328 0.00013 -0.00088 -0.00522 -0.00624 2.23704 A54 2.19301 -0.00056 0.00181 0.00179 0.00344 2.19644 A55 1.88401 0.00043 0.00009 0.00223 0.00232 1.88632 A56 1.87538 0.00216 0.00143 0.00612 0.00755 1.88293 A57 1.96520 0.00009 -0.00099 0.00296 0.00197 1.96717 A58 1.94010 -0.00038 -0.00047 -0.00146 -0.00193 1.93817 A59 1.92310 -0.00029 -0.00053 -0.00084 -0.00137 1.92173 A60 1.93728 -0.00045 -0.00041 -0.00215 -0.00255 1.93473 A61 1.88115 -0.00107 0.00195 0.00510 0.00657 1.88773 A62 2.08596 -0.00054 -0.00001 -0.00437 -0.00439 2.08157 A63 2.28803 -0.00349 0.00224 -0.02228 -0.02005 2.26798 A64 2.29338 -0.00185 0.00114 -0.01086 -0.00972 2.28366 A65 1.85981 -0.00015 -0.00009 -0.00042 -0.00051 1.85930 A66 1.99027 0.00006 0.00002 0.00184 0.00186 1.99213 A67 1.73666 0.00005 -0.00057 0.00025 -0.00031 1.73635 A68 2.05026 -0.00004 0.00047 -0.00120 -0.00073 2.04953 A69 1.72759 0.00017 -0.00059 0.00108 0.00049 1.72808 A70 2.05590 -0.00008 0.00054 -0.00145 -0.00091 2.05499 A71 2.04197 0.00002 0.00045 -0.00013 0.00031 2.04228 A72 1.77798 0.00020 -0.00089 0.00338 0.00249 1.78047 A73 1.75051 0.00007 -0.00058 0.00025 -0.00033 1.75018 A74 2.04976 -0.00018 0.00078 -0.00215 -0.00137 2.04839 A75 2.04018 -0.00001 0.00018 -0.00024 -0.00007 2.04011 A76 1.75248 -0.00007 -0.00029 -0.00052 -0.00080 1.75168 A77 2.04484 -0.00031 0.00083 -0.00325 -0.00242 2.04242 A78 1.76024 0.00035 -0.00083 0.00348 0.00265 1.76289 A79 1.76123 -0.00001 -0.00044 0.00008 -0.00036 1.76087 A80 2.07390 -0.00006 0.00034 -0.00135 -0.00101 2.07289 A81 2.03555 0.00001 0.00025 0.00094 0.00119 2.03674 A82 1.73171 0.00011 -0.00052 0.00103 0.00051 1.73221 D1 0.00066 0.00079 0.00405 0.00066 0.00471 0.00537 D2 -3.11784 -0.00038 -0.00182 -0.00382 -0.00565 -3.12349 D3 0.01221 -0.00041 -0.00259 -0.00130 -0.00389 0.00831 D4 3.13067 0.00077 0.00329 0.00322 0.00650 3.13717 D5 0.01882 -0.00181 -0.00987 0.00729 -0.00257 0.01625 D6 -3.12753 -0.00012 0.00215 -0.01279 -0.01069 -3.13822 D7 -0.01725 0.00212 0.01260 -0.01230 0.00029 -0.01696 D8 3.13165 0.00164 0.00495 0.02466 0.02948 -3.12206 D9 3.12883 0.00053 0.00129 0.00662 0.00795 3.13678 D10 -0.00546 0.00005 -0.00635 0.04358 0.03714 0.03167 D11 -3.02885 -0.00040 -0.01130 0.02477 0.01331 -3.01555 D12 1.16281 -0.00011 -0.01245 0.03116 0.01887 1.18169 D13 -0.91864 -0.00004 -0.01213 0.03173 0.01959 -0.89906 D14 -0.95651 -0.00033 -0.01063 0.02147 0.01068 -0.94584 D15 -3.04803 -0.00004 -0.01178 0.02785 0.01624 -3.03179 D16 1.15370 0.00003 -0.01146 0.02843 0.01695 1.17065 D17 1.15507 -0.00019 -0.01040 0.02379 0.01324 1.16831 D18 -0.93645 0.00010 -0.01154 0.03018 0.01880 -0.91764 D19 -3.01791 0.00017 -0.01123 0.03075 0.01952 -2.99839 D20 -3.00701 0.00032 -0.00025 0.01256 0.01231 -2.99470 D21 1.19042 0.00018 -0.00156 0.01778 0.01622 1.20664 D22 -0.89680 0.00013 -0.00125 0.01565 0.01440 -0.88240 D23 -3.14045 -0.00013 -0.00092 0.00193 0.00101 -3.13944 D24 0.00092 -0.00036 -0.00173 0.00154 -0.00018 0.00074 D25 -0.02829 0.00002 -0.00187 0.01372 0.01187 -0.01643 D26 3.11308 -0.00020 -0.00268 0.01333 0.01067 3.12375 D27 0.01405 0.00081 0.00331 -0.00243 0.00086 0.01492 D28 3.12202 0.00054 0.00322 0.00146 0.00468 3.12670 D29 -3.10446 0.00068 0.00405 -0.01161 -0.00760 -3.11206 D30 0.00351 0.00042 0.00396 -0.00772 -0.00379 -0.00028 D31 -3.12664 0.00067 0.00434 -0.01092 -0.00658 -3.13322 D32 -0.01347 0.00082 0.00342 0.00046 0.00390 -0.00956 D33 -3.13959 -0.00017 0.00050 -0.00467 -0.00417 3.13942 D34 -0.00238 -0.00005 -0.00010 0.00197 0.00187 -0.00051 D35 0.00222 0.00006 0.00131 -0.00428 -0.00297 -0.00076 D36 3.13943 0.00018 0.00071 0.00236 0.00307 -3.14068 D37 -0.00752 -0.00034 -0.00150 -0.00074 -0.00224 -0.00976 D38 3.13386 -0.00056 -0.00228 -0.00112 -0.00339 3.13047 D39 -0.01964 -0.00043 -0.00130 0.00224 0.00096 -0.01869 D40 -3.12002 -0.00013 -0.00118 -0.00247 -0.00366 -3.12368 D41 0.00747 -0.00142 -0.00932 0.01142 0.00210 0.00956 D42 -3.14115 -0.00096 -0.00190 -0.02421 -0.02626 3.11577 D43 3.11475 -0.00165 -0.00944 0.01539 0.00597 3.12073 D44 -0.03387 -0.00119 -0.00202 -0.02024 -0.02239 -0.05626 D45 -2.04710 -0.00061 -0.01500 0.08797 0.07296 -1.97414 D46 2.17407 0.00063 -0.01582 0.10931 0.09351 2.26758 D47 -0.00130 0.00018 -0.01419 0.09969 0.08546 0.08416 D48 0.05823 -0.00057 -0.01376 0.08024 0.06646 0.12469 D49 -2.00378 0.00067 -0.01459 0.10158 0.08701 -1.91677 D50 2.10403 0.00023 -0.01295 0.09196 0.07896 2.18299 D51 2.10547 -0.00054 -0.01388 0.08241 0.06847 2.17394 D52 0.04345 0.00070 -0.01471 0.10375 0.08902 0.13248 D53 -2.13192 0.00026 -0.01307 0.09412 0.08097 -2.05095 D54 2.54102 -0.00027 0.00551 -0.06832 -0.06277 2.47825 D55 0.38056 -0.00029 0.00441 -0.06278 -0.05835 0.32221 D56 -1.65187 -0.00058 0.00470 -0.06772 -0.06295 -1.71482 D57 -0.42279 0.00015 0.01731 -0.06823 -0.05103 -0.47382 D58 -2.58646 0.00122 0.01769 -0.06569 -0.04811 -2.63456 D59 1.53850 -0.00045 0.01856 -0.08207 -0.06361 1.47489 D60 1.66301 -0.00040 0.01729 -0.08124 -0.06398 1.59903 D61 -0.50066 0.00066 0.01767 -0.07870 -0.06105 -0.56171 D62 -2.65889 -0.00100 0.01855 -0.09508 -0.07656 -2.73545 D63 -2.48613 -0.00056 0.01724 -0.08491 -0.06767 -2.55380 D64 1.63338 0.00050 0.01762 -0.08237 -0.06475 1.56864 D65 -0.52485 -0.00116 0.01850 -0.09875 -0.08025 -0.60510 D66 -1.32253 -0.00063 0.00324 -0.03806 -0.03495 -1.35748 D67 2.97382 0.00015 0.00155 -0.02280 -0.02109 2.95274 D68 0.85368 0.00003 0.00131 -0.02178 -0.02050 0.83318 D69 2.73153 -0.00043 -0.01766 0.01384 -0.00381 2.72773 D70 0.67426 0.00011 -0.01605 0.03391 0.01779 0.69205 D71 -1.41964 -0.00032 -0.01656 0.02189 0.00533 -1.41431 D72 -1.42976 -0.00129 -0.01907 0.00153 -0.01753 -1.44729 D73 2.79615 -0.00076 -0.01746 0.02160 0.00407 2.80022 D74 0.70225 -0.00118 -0.01797 0.00958 -0.00839 0.69386 D75 0.76866 -0.00072 -0.01937 0.01714 -0.00224 0.76642 D76 -1.28862 -0.00018 -0.01777 0.03721 0.01936 -1.26926 D77 2.90067 -0.00061 -0.01827 0.02519 0.00690 2.90757 D78 2.88260 -0.00169 -0.01843 0.01692 -0.00153 2.88107 D79 0.86618 -0.00181 -0.02010 0.02844 0.00842 0.87460 D80 -1.28884 -0.00091 -0.01944 0.02606 0.00656 -1.28228 D81 -2.05363 -0.00193 0.00336 -0.11718 -0.11394 -2.16757 D82 1.09661 -0.00250 -0.00574 -0.07341 -0.07930 1.01731 D83 -0.01906 -0.00240 0.00532 -0.13688 -0.13143 -0.15049 D84 3.13118 -0.00298 -0.00379 -0.09311 -0.09679 3.03439 D85 2.09095 -0.00056 0.00337 -0.12101 -0.11762 1.97334 D86 -1.04199 -0.00114 -0.00573 -0.07724 -0.08298 -1.12497 D87 -0.66887 0.00024 0.00740 0.01763 0.02520 -0.64367 D88 -2.82035 0.00287 0.00511 0.04254 0.04768 -2.77267 D89 1.39209 -0.00009 0.00694 0.02543 0.03246 1.42455 D90 0.88380 0.00041 -0.00138 0.01119 0.00981 0.89361 D91 -3.10837 0.00029 -0.00081 0.01066 0.00985 -3.09852 D92 -0.90364 0.00025 -0.00053 0.01005 0.00952 -0.89412 D93 1.63971 0.00103 -0.00216 0.03426 0.03210 1.67181 D94 -0.61715 0.00111 -0.00249 0.03307 0.03058 -0.58657 D95 -2.84943 0.00111 -0.00300 0.03481 0.03181 -2.81762 D96 0.72091 -0.00029 0.00077 -0.00805 -0.00728 0.71364 D97 -1.53868 -0.00024 0.00017 -0.00793 -0.00777 -1.54644 D98 2.94590 -0.00022 0.00082 -0.00825 -0.00743 2.93847 D99 -0.54122 0.00120 -0.00275 0.03579 0.03304 -0.50818 D100 -2.81980 0.00120 -0.00308 0.03690 0.03382 -2.78598 D101 1.68807 0.00100 -0.00224 0.03499 0.03275 1.72082 D102 -3.02127 -0.00099 0.00282 -0.03201 -0.02919 -3.05046 D103 1.00722 -0.00107 0.00243 -0.03318 -0.03075 0.97647 D104 -1.22422 -0.00089 0.00193 -0.03109 -0.02916 -1.25337 D105 3.10164 0.00122 -0.00332 0.04003 0.03671 3.13835 D106 1.20613 0.00133 -0.00296 0.04017 0.03720 1.24334 D107 -1.02234 0.00129 -0.00342 0.04174 0.03832 -0.98402 D108 1.56274 0.00065 -0.00147 0.02217 0.02071 1.58344 D109 -0.69745 0.00080 -0.00210 0.02445 0.02235 -0.67510 D110 -2.92130 0.00073 -0.00222 0.02323 0.02101 -2.90029 D111 -1.55071 -0.00061 0.00112 -0.01920 -0.01808 -1.56879 D112 0.67546 -0.00052 0.00135 -0.01933 -0.01798 0.65748 D113 2.91318 -0.00081 0.00225 -0.02266 -0.02041 2.89277 D114 2.93421 -0.00026 0.00078 -0.01464 -0.01385 2.92036 D115 -1.11363 -0.00067 0.00167 -0.01816 -0.01649 -1.13012 D116 1.13588 -0.00065 0.00186 -0.01851 -0.01665 1.11923 Item Value Threshold Converged? Maximum Force 0.004125 0.002500 NO RMS Force 0.001006 0.001667 YES Maximum Displacement 0.738557 0.010000 NO RMS Displacement 0.167994 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.359270 0.000000 3 C 7.658346 4.743156 0.000000 4 C 2.670394 2.123852 6.507227 0.000000 5 C 2.309124 3.521391 7.844628 1.411194 0.000000 6 C 2.217304 2.206186 5.741845 1.396463 2.379237 7 C 6.592672 4.133022 1.514323 5.718498 7.030005 8 C 6.030349 4.679318 2.577391 5.777646 6.922953 9 C 4.520137 3.691252 3.489679 4.391244 5.445983 10 C 4.374549 2.558771 3.528598 3.625420 4.864313 11 N 3.538500 4.290516 8.816075 2.418663 1.350044 12 N 1.338424 4.435846 8.335707 2.376764 1.348126 13 N 1.338888 3.522044 6.389422 2.447875 2.819812 14 N 4.030820 1.312105 5.988811 1.382897 2.561245 15 N 3.554262 1.386205 4.483563 2.203239 3.519137 16 O 6.397830 5.610852 3.639411 6.538520 7.599708 17 O 4.003921 4.578756 4.782163 4.709258 5.486851 18 O 14.791755 10.775100 7.667536 12.856896 14.213505 19 O 14.087915 10.265964 7.145854 12.207857 13.490747 20 O 10.538920 6.545777 3.878472 8.661226 10.054639 21 O 12.833922 9.709078 5.199804 11.615704 12.965906 22 O 15.534078 11.877569 8.048690 13.881910 15.225650 23 O 9.559962 5.784556 3.222035 7.711192 9.018440 24 O 12.141392 8.948243 4.942905 10.748573 12.020359 25 O 5.671656 2.738992 2.395799 4.440284 5.802544 26 O 8.461482 4.968781 1.445892 6.966641 8.362408 27 O 12.974100 9.267679 5.536615 11.298533 12.662716 28 O 10.704894 7.296257 3.114209 9.262537 10.630967 29 P 14.434996 10.630123 7.111330 12.654345 13.996896 30 P 9.687160 5.946962 2.632777 7.979580 9.355883 31 P 12.104198 8.738574 4.560819 10.667024 12.006632 32 H 1.087309 5.392690 8.347876 3.757365 3.271711 33 H 5.417364 1.079358 4.195517 3.178523 4.554734 34 H 8.393350 5.786675 1.096224 7.460388 8.762505 35 H 7.355516 4.424595 1.095295 6.104691 7.398998 36 H 7.180187 4.777611 2.152169 6.380284 7.690935 37 H 6.626326 5.350766 2.609004 6.417508 7.519250 38 H 4.601394 3.556133 3.469534 4.233255 5.264910 39 H 4.438274 3.211285 4.194982 4.037108 5.167638 40 H 3.841645 5.277153 9.747699 3.322649 2.042111 41 H 4.357349 4.109072 8.714789 2.634001 2.053337 42 H 7.360060 6.382118 3.666513 7.441855 8.535512 43 H 3.025550 4.264841 5.420447 3.999801 4.631680 44 H 14.131258 10.027984 7.241393 12.110914 13.458904 45 H 14.919248 11.121192 8.051850 13.028670 14.286443 46 H 10.328449 6.163639 4.281715 8.277535 9.649036 47 H 12.793208 9.926542 5.284793 11.742059 13.059426 6 7 8 9 10 6 C 0.000000 7 C 4.758868 0.000000 8 C 4.600276 1.560983 0.000000 9 C 3.166296 2.430762 1.549147 0.000000 10 C 2.525105 2.304818 2.387535 1.543125 0.000000 11 N 3.642257 8.119911 8.132833 6.684962 6.037617 12 N 2.673382 7.387904 7.012194 5.483219 5.150539 13 N 1.343224 5.271738 4.732015 3.243969 3.064722 14 N 2.293957 5.414824 5.824937 4.656064 3.664892 15 N 1.377237 3.542367 3.708915 2.526774 1.458383 16 O 5.241674 2.462831 1.412659 2.415364 3.086104 17 O 3.357189 3.638101 2.434391 1.392595 2.489677 18 O 12.630531 8.917983 10.181391 11.113905 10.756596 19 O 12.026759 8.593613 9.653704 10.462135 10.349201 20 O 8.357196 4.857534 6.312630 7.060248 6.466857 21 O 10.936705 6.424551 7.183047 8.480745 8.674355 22 O 13.491605 9.418601 10.401644 11.497524 11.481086 23 O 7.487668 4.552126 5.673424 6.167337 5.935153 24 O 10.266377 6.429589 7.122882 8.098578 8.382790 25 O 3.633711 1.434829 2.414311 2.342631 1.411168 26 O 6.382711 2.398912 3.816508 4.625898 4.237915 27 O 10.896981 6.880497 7.989214 9.017698 8.883322 28 O 8.695040 4.458785 5.515429 6.592886 6.553258 29 P 12.345395 8.484822 9.584450 10.570792 10.430612 30 P 7.577372 3.914215 5.201780 5.967493 5.655162 31 P 10.136660 5.968456 6.860214 7.959229 8.063695 32 H 3.205748 7.228086 6.478010 5.019597 5.086695 33 H 3.229881 3.815463 4.690926 4.023811 2.845638 34 H 6.605232 2.149749 2.778252 3.999344 4.328133 35 H 5.460676 2.161713 2.893151 3.429214 3.597920 36 H 5.390242 1.098363 2.168198 3.193154 2.874311 37 H 5.297848 2.217929 1.099670 2.185015 3.301873 38 H 3.219609 2.843957 2.157509 1.104257 2.139723 39 H 2.866157 2.771645 2.784113 2.170130 1.100900 40 H 4.421330 9.021671 8.939507 7.452118 6.892950 41 H 4.005225 8.137381 8.327629 6.959505 6.191678 42 H 6.171824 2.763478 1.945457 3.252331 3.918683 43 H 2.656841 4.261623 3.269139 1.936259 2.597814 44 H 11.949174 8.450614 9.781524 10.620466 10.166027 45 H 12.880143 9.515994 10.534506 11.329227 11.254859 46 H 8.118207 5.140394 6.639030 7.195416 6.447714 47 H 10.994805 6.479518 7.035339 8.369296 8.733603 11 12 13 14 15 11 N 0.000000 12 N 2.322222 0.000000 13 N 4.168938 2.411897 0.000000 14 N 3.076305 3.719624 3.589597 0.000000 15 N 4.621625 4.029546 2.446986 2.258678 0.000000 16 O 8.877346 7.518133 5.120540 6.733023 4.499286 17 O 6.807505 5.180867 2.851958 5.328452 3.245403 18 O 14.731583 15.118214 13.625837 11.751545 11.294193 19 O 13.974402 14.372894 12.993293 11.155523 10.781185 20 O 10.690680 10.906699 9.357174 7.628968 6.996881 21 O 13.833007 13.513933 11.561555 10.907371 9.656132 22 O 15.860476 15.994297 14.334058 12.921804 12.185019 23 O 9.612562 9.859724 8.474703 6.738278 6.255994 24 O 12.747932 12.656864 10.987216 9.981697 9.074112 25 O 6.829162 6.305211 4.401461 4.037922 2.302215 26 O 9.216592 9.014863 7.209973 6.210752 5.027391 27 O 13.330826 13.432411 11.766607 10.347225 9.571459 28 O 11.440994 11.276610 9.459349 8.473461 7.380541 29 P 14.579609 14.825614 13.260774 11.636872 11.035005 30 P 10.071783 10.121875 8.496019 7.066896 6.247248 31 P 12.773920 12.658883 10.884196 9.860413 8.857058 32 H 4.379219 2.058082 2.059125 5.117002 4.473556 33 H 5.206419 5.512194 4.503393 2.131087 2.147149 34 H 9.777709 9.160275 7.112920 7.024414 5.409564 35 H 8.304932 7.938088 6.165998 5.563093 4.280966 36 H 8.793403 8.018844 5.845775 6.074521 4.184671 37 H 8.698394 7.592237 5.394244 6.449634 4.467185 38 H 6.413222 5.406173 3.458165 4.415222 2.635651 39 H 6.378257 5.313837 3.149584 4.218558 2.094627 40 H 1.008544 2.510076 4.720632 4.081413 5.513131 41 H 1.008159 3.240905 4.781625 2.804629 4.735622 42 H 9.799387 8.477894 6.084382 7.554564 5.354994 43 H 5.967362 4.229499 1.922051 4.811366 2.919181 44 H 13.934334 14.404332 12.992094 10.966529 10.621104 45 H 14.732853 15.178762 13.847334 11.970351 11.657573 46 H 10.188025 10.586535 9.208149 7.152784 6.787670 47 H 13.972993 13.529136 11.528045 11.125534 9.765968 16 17 18 19 20 16 O 0.000000 17 O 2.628985 0.000000 18 O 10.930573 12.441053 0.000000 19 O 10.623277 11.787962 2.582927 0.000000 20 O 7.110733 8.401286 4.412328 4.804398 0.000000 21 O 7.697530 9.583023 4.664513 4.507403 4.549290 22 O 11.104847 12.737261 2.582545 2.635396 5.815813 23 O 6.848796 7.542369 5.527580 4.539367 2.631441 24 O 8.042710 9.292106 4.862900 3.317050 4.591088 25 O 3.335229 3.600722 9.353350 9.026311 5.056461 26 O 4.699416 5.947905 6.569810 6.382038 2.499725 27 O 8.752901 10.300876 2.479158 2.475724 3.241799 28 O 6.297265 7.848530 4.778299 4.445757 2.492637 29 P 10.378714 11.867155 1.608003 1.614971 4.549381 30 P 6.169541 7.322820 5.177069 4.804570 1.612107 31 P 7.637492 9.179380 4.081129 3.377426 3.602516 32 H 6.681271 4.221306 15.656840 14.934440 11.410779 33 H 5.686904 5.120533 9.745320 9.322179 5.529349 34 H 3.633480 5.144760 7.571037 7.017713 4.234747 35 H 4.186061 4.762058 7.892955 7.042449 4.246320 36 H 2.442666 4.190593 8.857447 8.836384 4.821844 37 H 2.078297 2.946216 10.040430 9.298837 6.471887 38 H 3.313491 2.088531 10.933302 10.048883 7.013432 39 H 2.963350 2.638987 11.289695 11.085260 6.956713 40 H 9.632558 7.438148 15.725740 14.928663 11.696506 41 H 9.160011 7.267679 14.196189 13.460755 10.254173 42 H 0.969236 3.524611 10.578820 10.332498 6.998921 43 H 3.511600 0.983967 13.013972 12.347456 8.877412 44 H 10.577294 11.970785 0.973217 2.725883 3.760160 45 H 11.518196 12.645963 3.057654 0.973045 5.765356 46 H 7.497939 8.551872 4.789423 5.155848 0.973208 47 H 7.513149 9.391966 5.555488 5.119361 5.285266 21 22 23 24 25 21 O 0.000000 22 O 3.684323 0.000000 23 O 4.903735 6.260774 0.000000 24 O 2.622786 3.968644 3.560571 0.000000 25 O 7.473267 10.149055 4.675228 7.216924 0.000000 26 O 4.842513 7.316300 2.629415 4.775846 2.863515 27 O 2.487807 2.661965 3.847863 2.656929 7.527513 28 O 2.497431 4.960718 2.649674 2.641278 5.253679 29 P 3.603368 1.467533 5.028531 3.481303 9.068878 30 P 4.105995 5.969847 1.472705 3.628895 4.284800 31 P 1.606238 3.570179 3.468911 1.468312 6.801504 32 H 13.470148 16.300228 10.427001 12.839130 6.447570 33 H 8.923589 10.940173 4.906413 8.191365 2.456729 34 H 4.481668 7.627974 3.647333 4.462821 3.346087 35 H 5.638504 8.236160 2.862326 4.844889 2.604849 36 H 6.343358 9.420671 5.085295 6.775166 2.072054 37 H 6.759233 10.012962 5.528706 6.539215 3.204311 38 H 8.419675 11.264013 5.727581 7.700539 2.656497 39 H 9.155400 12.065321 6.768742 9.132839 2.095148 40 H 14.786267 16.833492 10.578542 13.671415 7.760333 41 H 13.598178 15.428754 9.201116 12.452337 6.793809 42 H 7.088372 10.603590 6.867159 7.662202 3.909331 43 H 10.385062 13.432131 7.979462 9.983929 3.905113 44 H 4.962352 3.417365 4.968369 4.958326 8.759404 45 H 5.192470 2.742836 5.401824 3.940393 9.948137 46 H 5.484744 6.453666 2.754081 5.275296 5.065200 47 H 0.972719 4.295244 5.308744 2.705910 7.626701 26 27 28 29 30 26 O 0.000000 27 O 4.684857 0.000000 28 O 2.488098 2.476336 0.000000 29 P 6.251587 1.640465 4.089045 0.000000 30 P 1.604127 3.336243 1.635137 4.804080 0.000000 31 P 4.091894 1.617724 1.632835 2.952283 2.971883 32 H 9.241765 13.762941 11.437337 15.249538 10.513721 33 H 4.165798 8.326718 6.465582 9.662579 5.035596 34 H 2.076202 5.272958 2.809394 6.858678 2.944317 35 H 2.086899 5.776914 3.502322 7.252121 2.817706 36 H 2.581985 6.902885 4.544941 8.533603 4.162983 37 H 4.018097 7.730914 5.287110 9.282820 5.177103 38 H 4.655025 8.829470 6.478990 10.314757 5.784499 39 H 4.790773 9.461998 7.127959 11.041672 6.309671 40 H 10.194200 14.314294 12.410929 15.558466 11.058152 41 H 8.980341 12.923899 11.162349 14.109075 9.719962 42 H 4.681676 8.359755 5.951320 9.979057 6.069859 43 H 6.493903 10.948902 8.527716 12.496985 7.852879 44 H 6.062423 2.585659 4.567566 2.177426 4.665911 45 H 7.333935 3.342759 5.365273 2.164196 5.755606 46 H 2.903107 3.970440 3.363711 5.097442 2.150516 47 H 5.191224 3.341835 2.990810 4.367362 4.608562 31 32 33 34 35 31 P 0.000000 32 H 12.819861 0.000000 33 H 7.908333 6.433948 0.000000 34 H 4.085589 8.995187 5.283679 0.000000 35 H 4.764818 8.080312 3.926599 1.789682 0.000000 36 H 6.096265 7.773941 4.409117 2.531491 3.065250 37 H 6.450410 7.028294 5.325774 2.494524 2.733137 38 H 7.741037 5.171367 3.880661 4.016371 3.064946 39 H 8.685844 5.041718 3.529660 4.901431 4.477442 40 H 13.732240 4.490341 6.209747 10.686252 9.224389 41 H 12.468743 5.275277 4.883920 9.720670 8.179912 42 H 7.202651 7.627392 6.342533 3.390466 4.343338 43 H 9.890519 3.257131 4.982821 5.911250 5.310641 44 H 4.161153 15.026562 8.981294 7.277961 7.435893 45 H 4.181513 15.764828 10.188377 7.896489 7.901504 46 H 4.430769 11.252961 5.103826 4.829022 4.518139 47 H 2.153712 13.370647 9.216636 4.426886 5.680227 36 37 38 39 40 36 H 0.000000 37 H 2.906158 0.000000 38 H 3.817713 2.343445 0.000000 39 H 2.947628 3.837597 3.045604 0.000000 40 H 9.694198 9.485977 7.184837 7.183844 0.000000 41 H 8.812237 8.887749 6.635154 6.601366 1.749682 42 H 2.552204 2.252475 4.023760 3.822768 10.570189 43 H 4.831823 3.828365 2.427198 2.705675 6.547276 44 H 8.416710 9.711929 10.432918 10.706028 14.929002 45 H 9.782216 10.134018 10.874457 12.013852 15.674008 46 H 5.171859 6.881595 7.110023 6.955283 11.195140 47 H 6.453354 6.492195 8.291037 9.226838 14.902133 41 42 43 44 45 41 H 0.000000 42 H 10.049419 0.000000 43 H 6.500586 4.443168 0.000000 44 H 13.370646 10.302110 12.489917 0.000000 45 H 14.201956 11.216299 13.203798 3.341483 0.000000 46 H 9.683826 7.499702 8.929275 3.995909 6.081182 47 H 13.795855 6.854546 10.235048 5.871562 5.735336 46 47 46 H 0.000000 47 H 6.214612 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.598880 0.255179 0.529964 2 6 0 -3.817859 -1.630505 -0.543031 3 6 0 -0.011157 1.146684 -0.001020 4 6 0 -5.857611 -1.710065 0.043339 5 6 0 -7.177597 -2.013395 0.439692 6 6 0 -5.553462 -0.352123 -0.073268 7 6 0 -1.267509 1.617880 -0.702965 8 6 0 -2.088496 2.668368 0.108898 9 6 0 -3.388859 1.898648 0.450138 10 6 0 -3.456395 0.896333 -0.721203 11 7 0 -7.610387 -3.282701 0.595171 12 7 0 -8.037083 -1.001349 0.673125 13 7 0 -6.381116 0.677921 0.168079 14 7 0 -4.757871 -2.496685 -0.246844 15 7 0 -4.228133 -0.310006 -0.445436 16 8 0 -2.410281 3.799341 -0.674020 17 8 0 -4.475640 2.760076 0.577292 18 8 0 6.928986 -1.846289 -1.292391 19 8 0 6.291357 -1.997288 1.206037 20 8 0 2.597863 -1.134103 -1.742734 21 8 0 5.079383 2.201851 0.103752 22 8 0 7.929591 -0.120057 0.347258 23 8 0 1.814302 -1.398317 0.755406 24 8 0 4.437227 0.608679 2.085783 25 8 0 -2.121386 0.485998 -0.923126 26 8 0 0.737215 0.318349 -0.919934 27 8 0 5.341352 -0.244903 -0.262243 28 8 0 3.071926 0.741849 -0.171332 29 15 0 6.775478 -0.976955 0.051621 30 15 0 2.016272 -0.488463 -0.384872 31 15 0 4.492495 0.802877 0.631419 32 1 0 -8.324743 1.035207 0.746575 33 1 0 -2.805250 -1.871729 -0.828419 34 1 0 0.605216 2.009411 0.277354 35 1 0 -0.259236 0.569798 0.896383 36 1 0 -1.008806 2.065447 -1.672067 37 1 0 -1.572121 2.963004 1.034004 38 1 0 -3.197412 1.307067 1.362697 39 1 0 -3.879483 1.399791 -1.604100 40 1 0 -8.563242 -3.446748 0.882079 41 1 0 -6.987955 -4.057922 0.427849 42 1 0 -1.620837 4.358509 -0.733433 43 1 0 -5.296020 2.217407 0.551267 44 1 0 6.137448 -2.377355 -1.488828 45 1 0 7.047507 -2.321095 1.725847 46 1 0 2.181635 -1.998279 -1.907313 47 1 0 4.913554 2.911827 0.747660 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3075604 0.0397380 0.0367196 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3866.8795008931 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.64946559 A.U. after 13 cycles Convg = 0.5993D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002671210 RMS 0.000696177 Step number 9 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.59D+00 RLast= 4.57D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00148 0.00245 0.00801 0.00996 0.01337 Eigenvalues --- 0.01600 0.01935 0.02101 0.02183 0.02236 Eigenvalues --- 0.02247 0.02303 0.02320 0.02359 0.02382 Eigenvalues --- 0.02456 0.02876 0.02878 0.03064 0.03348 Eigenvalues --- 0.03905 0.04223 0.04406 0.05163 0.05280 Eigenvalues --- 0.05301 0.05335 0.05366 0.05400 0.05410 Eigenvalues --- 0.05447 0.05482 0.05497 0.05516 0.05580 Eigenvalues --- 0.05740 0.05763 0.06027 0.06171 0.06914 Eigenvalues --- 0.07722 0.09069 0.10546 0.11590 0.13620 Eigenvalues --- 0.13749 0.13802 0.13894 0.14126 0.14197 Eigenvalues --- 0.14309 0.14718 0.15235 0.15996 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16023 0.16284 0.16645 0.16926 0.17048 Eigenvalues --- 0.17436 0.17898 0.19483 0.20121 0.21164 Eigenvalues --- 0.21366 0.21457 0.21629 0.21697 0.22023 Eigenvalues --- 0.22076 0.23626 0.23699 0.24344 0.24589 Eigenvalues --- 0.24976 0.25001 0.25006 0.25101 0.25717 Eigenvalues --- 0.26214 0.27558 0.28205 0.29152 0.33855 Eigenvalues --- 0.34029 0.34161 0.34191 0.34237 0.34280 Eigenvalues --- 0.37556 0.38384 0.39165 0.39872 0.41194 Eigenvalues --- 0.41754 0.43274 0.44015 0.44299 0.45917 Eigenvalues --- 0.47612 0.50208 0.51060 0.51139 0.51648 Eigenvalues --- 0.51871 0.53152 0.54033 0.55213 0.56642 Eigenvalues --- 0.59205 0.61319 0.62212 0.64624 0.67454 Eigenvalues --- 0.76823 0.76885 0.77451 0.80129 0.92480 Eigenvalues --- 0.93941 0.94820 0.96453 0.97716 0.98878 Eigenvalues --- 0.99006 0.99227 0.99562 0.99985 1.01435 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.834 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.36346 -1.36346 Cosine: 0.834 > 0.500 Length: 1.201 GDIIS step was calculated using 2 of the last 9 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.23972777 RMS(Int)= 0.01005847 Iteration 2 RMS(Cart)= 0.02306397 RMS(Int)= 0.00040895 Iteration 3 RMS(Cart)= 0.00021223 RMS(Int)= 0.00040298 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00040298 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52925 -0.00050 0.00047 -0.00121 -0.00076 2.52850 R2 2.53013 0.00088 -0.00058 0.00055 -0.00004 2.53009 R3 2.05472 0.00016 -0.00113 0.00024 -0.00089 2.05382 R4 2.47952 0.00015 0.00011 0.00025 0.00032 2.47984 R5 2.61955 0.00003 -0.00051 0.00004 -0.00042 2.61913 R6 2.03969 0.00002 -0.00090 -0.00000 -0.00090 2.03879 R7 2.86166 0.00087 -0.00009 0.00255 0.00246 2.86412 R8 2.73234 -0.00000 0.00027 0.00264 0.00291 2.73525 R9 2.07156 0.00014 -0.00015 0.00012 -0.00003 2.07153 R10 2.06981 -0.00031 -0.00011 -0.00081 -0.00092 2.06889 R11 2.66677 0.00042 -0.00048 0.00044 -0.00004 2.66673 R12 2.63893 0.00018 0.00035 0.00074 0.00110 2.64004 R13 2.61330 -0.00056 -0.00073 -0.00116 -0.00197 2.61133 R14 2.55121 0.00002 -0.00057 -0.00029 -0.00085 2.55036 R15 2.54759 0.00040 -0.00039 0.00032 -0.00008 2.54751 R16 2.53833 0.00154 -0.00062 0.00220 0.00160 2.53992 R17 2.60260 0.00109 -0.00174 0.00093 -0.00074 2.60186 R18 2.94983 0.00003 -0.00207 -0.00279 -0.00564 2.94419 R19 2.71143 0.00149 0.00049 0.00451 0.00480 2.71623 R20 2.07561 -0.00038 -0.00012 -0.00107 -0.00119 2.07441 R21 2.92746 0.00017 -0.00436 -0.00288 -0.00750 2.91997 R22 2.66954 0.00051 0.00101 0.00205 0.00306 2.67260 R23 2.07808 -0.00026 -0.00011 -0.00080 -0.00091 2.07716 R24 2.91608 0.00030 -0.00459 0.00141 -0.00248 2.91360 R25 2.63162 -0.00129 -0.00098 -0.00539 -0.00638 2.62525 R26 2.08674 0.00028 0.00068 0.00124 0.00192 2.08867 R27 2.75595 0.00148 -0.00066 0.00506 0.00439 2.76034 R28 2.66672 0.00036 0.00246 0.00266 0.00571 2.67243 R29 2.08040 -0.00048 -0.00041 -0.00089 -0.00130 2.07910 R30 1.90587 -0.00009 -0.00091 0.00019 -0.00072 1.90515 R31 1.90514 -0.00013 -0.00090 0.00017 -0.00073 1.90441 R32 1.83159 0.00003 -0.00020 -0.00019 -0.00039 1.83121 R33 1.85943 0.00077 0.00005 0.00359 0.00364 1.86307 R34 3.03869 -0.00262 -0.00051 0.00090 0.00039 3.03907 R35 1.83911 -0.00080 -0.00107 -0.00000 -0.00108 1.83804 R36 3.05185 -0.00263 -0.00048 0.00118 0.00070 3.05255 R37 1.83879 -0.00069 -0.00138 -0.00015 -0.00154 1.83725 R38 3.04644 -0.00251 -0.00036 0.00129 0.00093 3.04737 R39 1.83910 -0.00063 -0.00136 -0.00016 -0.00152 1.83758 R40 3.03535 -0.00235 -0.00069 0.00092 0.00024 3.03559 R41 1.83817 -0.00062 -0.00132 -0.00014 -0.00146 1.83671 R42 2.77324 -0.00007 -0.00032 0.00007 -0.00025 2.77299 R43 2.78301 -0.00001 -0.00031 0.00019 -0.00012 2.78289 R44 2.77471 0.00001 -0.00011 0.00036 0.00025 2.77496 R45 3.03136 -0.00211 -0.00105 0.00030 -0.00075 3.03061 R46 3.10003 -0.00093 0.00091 0.00392 0.00483 3.10486 R47 3.05706 -0.00105 -0.00034 0.00204 0.00170 3.05876 R48 3.08996 -0.00164 0.00021 0.00255 0.00276 3.09273 R49 3.08561 -0.00244 -0.00034 0.00144 0.00110 3.08671 A1 2.24352 -0.00048 0.00125 -0.00083 0.00039 2.24391 A2 2.01930 -0.00000 -0.00002 0.00004 -0.00001 2.01929 A3 2.02030 0.00049 -0.00115 0.00085 -0.00032 2.01998 A4 1.98332 0.00048 -0.00045 0.00152 0.00116 1.98448 A5 2.19477 -0.00013 -0.00025 -0.00052 -0.00082 2.19395 A6 2.10502 -0.00034 0.00066 -0.00094 -0.00033 2.10470 A7 1.88923 0.00003 -0.00135 -0.00152 -0.00288 1.88635 A8 1.91698 0.00067 -0.00112 0.00408 0.00295 1.91993 A9 1.93453 -0.00030 0.00165 0.00003 0.00168 1.93621 A10 1.89782 -0.00022 0.00002 -0.00093 -0.00091 1.89691 A11 1.91368 -0.00010 -0.00009 -0.00272 -0.00281 1.91087 A12 1.91113 -0.00008 0.00084 0.00100 0.00183 1.91296 A13 2.02216 0.00027 0.00063 0.00198 0.00262 2.02477 A14 2.31926 0.00000 -0.00131 -0.00148 -0.00286 2.31640 A15 1.94164 -0.00028 0.00079 -0.00040 0.00035 1.94200 A16 2.13447 -0.00021 -0.00001 -0.00042 -0.00044 2.13403 A17 2.07557 0.00050 -0.00076 0.00101 0.00026 2.07582 A18 2.07315 -0.00029 0.00077 -0.00058 0.00018 2.07333 A19 2.20991 -0.00124 0.00034 -0.00508 -0.00480 2.20512 A20 1.83578 0.00048 -0.00101 0.00109 0.00017 1.83595 A21 2.23706 0.00076 0.00073 0.00436 0.00495 2.24201 A22 1.98740 0.00053 -0.00045 0.00398 0.00440 1.99181 A23 1.89588 0.00066 -0.00200 0.00275 0.00145 1.89733 A24 1.91810 -0.00080 0.00075 -0.00498 -0.00474 1.91337 A25 1.87307 -0.00073 -0.00104 -0.00259 -0.00567 1.86740 A26 1.88446 0.00043 0.00245 0.00349 0.00625 1.89071 A27 1.90312 -0.00012 0.00031 -0.00288 -0.00196 1.90116 A28 1.79432 0.00047 -0.00123 -0.00461 -0.00872 1.78560 A29 1.95016 -0.00058 -0.00233 -0.00494 -0.00656 1.94360 A30 1.95075 -0.00007 0.00692 0.00414 0.01175 1.96250 A31 1.90569 -0.00002 -0.00796 -0.00295 -0.01033 1.89535 A32 1.91982 0.00009 0.00365 0.00625 0.01089 1.93071 A33 1.93767 0.00014 0.00065 0.00173 0.00188 1.93955 A34 1.76427 0.00046 -0.00204 -0.00731 -0.01102 1.75325 A35 1.94747 0.00029 -0.00587 0.00423 -0.00082 1.94665 A36 1.87831 -0.00019 0.00184 -0.00245 -0.00048 1.87783 A37 2.02299 -0.00044 0.00223 0.00922 0.01194 2.03493 A38 1.86180 -0.00010 -0.00597 -0.00308 -0.00875 1.85305 A39 1.97277 0.00001 0.00869 -0.00191 0.00647 1.97923 A40 2.00084 0.00042 -0.00745 0.00452 -0.00250 1.99833 A41 1.82976 -0.00035 -0.00120 -0.00463 -0.00649 1.82327 A42 1.90555 -0.00023 0.00141 0.00418 0.00540 1.91095 A43 1.86204 0.00040 -0.00560 0.00021 -0.00518 1.85686 A44 1.90346 0.00006 0.00697 0.00225 0.00916 1.91261 A45 1.96253 -0.00031 0.00570 -0.00726 -0.00151 1.96102 A46 2.08124 0.00008 0.00004 0.00039 0.00042 2.08166 A47 2.10125 -0.00011 0.00009 -0.00041 -0.00033 2.10093 A48 2.10069 0.00003 -0.00013 0.00001 -0.00014 2.10056 A49 2.06862 -0.00001 -0.00024 -0.00081 -0.00106 2.06756 A50 1.94644 0.00096 -0.00121 0.00386 0.00268 1.94912 A51 1.81480 0.00025 -0.00051 -0.00016 -0.00068 1.81411 A52 1.84908 -0.00091 0.00120 -0.00192 -0.00089 1.84820 A53 2.23704 -0.00095 -0.00338 -0.00695 -0.01076 2.22628 A54 2.19644 0.00186 0.00186 0.00794 0.00931 2.20575 A55 1.88632 0.00018 0.00126 0.00135 0.00261 1.88893 A56 1.88293 -0.00112 0.00409 -0.00939 -0.00530 1.87763 A57 1.96717 -0.00003 0.00107 -0.00026 0.00081 1.96797 A58 1.93817 -0.00012 -0.00105 -0.00173 -0.00278 1.93539 A59 1.92173 -0.00010 -0.00074 -0.00156 -0.00230 1.91943 A60 1.93473 -0.00032 -0.00138 -0.00322 -0.00461 1.93012 A61 1.88773 0.00077 0.00356 0.00951 0.01053 1.89826 A62 2.08157 0.00001 -0.00238 -0.00355 -0.00592 2.07565 A63 2.26798 -0.00267 -0.01086 -0.01753 -0.02839 2.23958 A64 2.28366 -0.00096 -0.00527 -0.00659 -0.01186 2.27180 A65 1.85930 -0.00015 -0.00028 -0.00078 -0.00106 1.85824 A66 1.99213 -0.00005 0.00101 0.00155 0.00255 1.99468 A67 1.73635 -0.00004 -0.00017 -0.00214 -0.00231 1.73404 A68 2.04953 -0.00001 -0.00040 0.00023 -0.00017 2.04936 A69 1.72808 0.00035 0.00026 0.00079 0.00105 1.72913 A70 2.05499 -0.00007 -0.00049 -0.00013 -0.00063 2.05436 A71 2.04228 0.00008 0.00017 0.00109 0.00126 2.04354 A72 1.78047 -0.00022 0.00135 -0.00059 0.00075 1.78122 A73 1.75018 0.00002 -0.00018 -0.00179 -0.00197 1.74821 A74 2.04839 0.00004 -0.00074 0.00095 0.00020 2.04860 A75 2.04011 -0.00013 -0.00004 -0.00012 -0.00015 2.03996 A76 1.75168 0.00022 -0.00043 -0.00002 -0.00046 1.75122 A77 2.04242 -0.00018 -0.00131 -0.00095 -0.00226 2.04017 A78 1.76289 0.00022 0.00143 0.00130 0.00274 1.76562 A79 1.76087 -0.00018 -0.00019 -0.00207 -0.00227 1.75860 A80 2.07289 -0.00014 -0.00055 -0.00106 -0.00161 2.07128 A81 2.03674 -0.00005 0.00065 0.00167 0.00232 2.03906 A82 1.73221 0.00042 0.00027 0.00118 0.00146 1.73367 D1 0.00537 0.00035 0.00255 0.00062 0.00318 0.00855 D2 -3.12349 -0.00023 -0.00306 -0.00525 -0.00833 -3.13182 D3 0.00831 -0.00027 -0.00211 -0.00528 -0.00743 0.00089 D4 3.13717 0.00032 0.00352 0.00059 0.00409 3.14126 D5 0.01625 -0.00108 -0.00139 -0.00777 -0.00920 0.00705 D6 -3.13822 0.00006 -0.00579 -0.00188 -0.00781 3.13716 D7 -0.01696 0.00130 0.00016 0.00793 0.00810 -0.00886 D8 -3.12206 0.00117 0.01597 0.03501 0.05062 -3.07144 D9 3.13678 0.00022 0.00431 0.00237 0.00679 -3.13962 D10 0.03167 0.00010 0.02012 0.02945 0.04931 0.08099 D11 -3.01555 -0.00047 0.00721 -0.04594 -0.03945 -3.05500 D12 1.18169 -0.00035 0.01022 -0.04712 -0.03610 1.14559 D13 -0.89906 -0.00014 0.01061 -0.04235 -0.03181 -0.93087 D14 -0.94584 -0.00033 0.00579 -0.04563 -0.04057 -0.98641 D15 -3.03179 -0.00022 0.00880 -0.04681 -0.03722 -3.06900 D16 1.17065 -0.00000 0.00919 -0.04204 -0.03293 1.13772 D17 1.16831 -0.00018 0.00717 -0.04165 -0.03520 1.13311 D18 -0.91764 -0.00006 0.01019 -0.04284 -0.03184 -0.94949 D19 -2.99839 0.00015 0.01058 -0.03806 -0.02756 -3.02594 D20 -2.99470 0.00057 0.00667 0.01695 0.02362 -2.97108 D21 1.20664 -0.00012 0.00879 0.01346 0.02225 1.22889 D22 -0.88240 0.00016 0.00780 0.01443 0.02223 -0.86017 D23 -3.13944 -0.00008 0.00055 0.00031 0.00086 -3.13858 D24 0.00074 -0.00016 -0.00010 0.00142 0.00133 0.00206 D25 -0.01643 0.00003 0.00643 0.00803 0.01447 -0.00195 D26 3.12375 -0.00005 0.00578 0.00915 0.01494 3.13869 D27 0.01492 0.00022 0.00047 -0.00715 -0.00668 0.00824 D28 3.12670 0.00037 0.00254 0.00587 0.00841 3.13512 D29 -3.11206 0.00014 -0.00412 -0.01321 -0.01738 -3.12944 D30 -0.00028 0.00028 -0.00205 -0.00018 -0.00228 -0.00256 D31 -3.13322 0.00036 -0.00356 -0.00269 -0.00620 -3.13942 D32 -0.00956 0.00047 0.00211 0.00479 0.00695 -0.00261 D33 3.13942 -0.00007 -0.00226 -0.00129 -0.00355 3.13587 D34 -0.00051 0.00001 0.00102 0.00360 0.00461 0.00411 D35 -0.00076 0.00000 -0.00161 -0.00241 -0.00402 -0.00477 D36 -3.14068 0.00009 0.00166 0.00248 0.00415 -3.13654 D37 -0.00976 -0.00011 -0.00121 0.00145 0.00025 -0.00951 D38 3.13047 -0.00018 -0.00184 0.00253 0.00070 3.13117 D39 -0.01869 -0.00003 0.00052 0.00864 0.00917 -0.00952 D40 -3.12368 -0.00019 -0.00199 -0.00724 -0.00929 -3.13298 D41 0.00956 -0.00089 0.00114 -0.00429 -0.00314 0.00643 D42 3.11577 -0.00084 -0.01423 -0.03095 -0.04555 3.07022 D43 3.12073 -0.00079 0.00324 0.00878 0.01216 3.13289 D44 -0.05626 -0.00074 -0.01213 -0.01787 -0.03025 -0.08650 D45 -1.97414 -0.00031 0.03953 0.08025 0.11962 -1.85452 D46 2.26758 -0.00028 0.05067 0.08856 0.13937 2.40695 D47 0.08416 0.00003 0.04630 0.08689 0.13292 0.21707 D48 0.12469 0.00035 0.03601 0.08438 0.12021 0.24490 D49 -1.91677 0.00038 0.04714 0.09269 0.13997 -1.77681 D50 2.18299 0.00069 0.04278 0.09101 0.13351 2.31650 D51 2.17394 0.00005 0.03710 0.08144 0.11815 2.29209 D52 0.13248 0.00008 0.04823 0.08976 0.13791 0.27038 D53 -2.05095 0.00039 0.04387 0.08808 0.13145 -1.91950 D54 2.47825 -0.00010 -0.03401 -0.06646 -0.10049 2.37776 D55 0.32221 -0.00069 -0.03162 -0.07134 -0.10322 0.21898 D56 -1.71482 -0.00074 -0.03411 -0.07255 -0.10650 -1.82132 D57 -0.47382 0.00002 -0.02765 -0.06492 -0.09258 -0.56640 D58 -2.63456 0.00012 -0.02606 -0.07354 -0.09964 -2.73421 D59 1.47489 0.00004 -0.03446 -0.07220 -0.10692 1.36796 D60 1.59903 -0.00041 -0.03466 -0.07434 -0.10904 1.48999 D61 -0.56171 -0.00031 -0.03308 -0.08296 -0.11611 -0.67782 D62 -2.73545 -0.00039 -0.04148 -0.08162 -0.12339 -2.85883 D63 -2.55380 -0.00019 -0.03666 -0.07011 -0.10651 -2.66031 D64 1.56864 -0.00010 -0.03508 -0.07873 -0.11358 1.45506 D65 -0.60510 -0.00017 -0.04348 -0.07739 -0.12086 -0.72595 D66 -1.35748 0.00021 -0.01894 -0.02049 -0.04057 -1.39805 D67 2.95274 -0.00003 -0.01142 -0.01050 -0.02071 2.93203 D68 0.83318 -0.00021 -0.01111 -0.01746 -0.02865 0.80453 D69 2.72773 -0.00030 -0.00206 0.02363 0.02147 2.74920 D70 0.69205 -0.00079 0.00964 0.02399 0.03321 0.72526 D71 -1.41431 -0.00011 0.00289 0.03299 0.03588 -1.37843 D72 -1.44729 0.00014 -0.00950 0.02861 0.01904 -1.42825 D73 2.80022 -0.00034 0.00221 0.02896 0.03078 2.83100 D74 0.69386 0.00034 -0.00454 0.03796 0.03344 0.72730 D75 0.76642 -0.00025 -0.00121 0.03030 0.02921 0.79563 D76 -1.26926 -0.00073 0.01049 0.03066 0.04095 -1.22831 D77 2.90757 -0.00005 0.00374 0.03966 0.04361 2.95118 D78 2.88107 -0.00014 -0.00083 0.03261 0.03118 2.91224 D79 0.87460 -0.00066 0.00456 0.03291 0.03816 0.91276 D80 -1.28228 -0.00017 0.00355 0.03116 0.03463 -1.24765 D81 -2.16757 -0.00089 -0.06174 -0.09193 -0.15361 -2.32119 D82 1.01731 -0.00096 -0.04297 -0.05954 -0.10247 0.91484 D83 -0.15049 -0.00082 -0.07121 -0.09500 -0.16628 -0.31677 D84 3.03439 -0.00090 -0.05244 -0.06260 -0.11513 2.91926 D85 1.97334 -0.00092 -0.06373 -0.10232 -0.16600 1.80734 D86 -1.12497 -0.00100 -0.04496 -0.06992 -0.11485 -1.23982 D87 -0.64367 0.00094 0.01365 0.02966 0.04414 -0.59953 D88 -2.77267 0.00044 0.02583 0.02672 0.05288 -2.71979 D89 1.42455 0.00028 0.01759 0.02803 0.04586 1.47041 D90 0.89361 0.00042 0.00532 0.00856 0.01388 0.90749 D91 -3.09852 0.00024 0.00534 0.00942 0.01476 -3.08377 D92 -0.89412 0.00009 0.00516 0.00863 0.01379 -0.88033 D93 1.67181 0.00096 0.01739 0.03368 0.05107 1.72288 D94 -0.58657 0.00118 0.01657 0.03207 0.04864 -0.53794 D95 -2.81762 0.00100 0.01723 0.03149 0.04872 -2.76890 D96 0.71364 -0.00023 -0.00394 -0.00693 -0.01087 0.70276 D97 -1.54644 -0.00016 -0.00421 -0.00844 -0.01265 -1.55909 D98 2.93847 -0.00033 -0.00402 -0.00781 -0.01183 2.92664 D99 -0.50818 0.00117 0.01790 0.03406 0.05195 -0.45623 D100 -2.78598 0.00130 0.01832 0.03502 0.05334 -2.73263 D101 1.72082 0.00085 0.01774 0.03397 0.05172 1.77254 D102 -3.05046 -0.00086 -0.01582 -0.02738 -0.04319 -3.09366 D103 0.97647 -0.00081 -0.01666 -0.02898 -0.04564 0.93083 D104 -1.25337 -0.00083 -0.01580 -0.02940 -0.04520 -1.29858 D105 3.13835 0.00129 0.01989 0.03809 0.05798 -3.08686 D106 1.24334 0.00137 0.02016 0.03920 0.05936 1.30270 D107 -0.98402 0.00115 0.02076 0.03837 0.05913 -0.92490 D108 1.58344 0.00064 0.01122 0.02145 0.03266 1.61611 D109 -0.67510 0.00079 0.01211 0.02233 0.03444 -0.64066 D110 -2.90029 0.00061 0.01138 0.01985 0.03123 -2.86905 D111 -1.56879 -0.00077 -0.00980 -0.02088 -0.03068 -1.59947 D112 0.65748 -0.00073 -0.00974 -0.02096 -0.03070 0.62679 D113 2.89277 -0.00059 -0.01106 -0.01983 -0.03089 2.86188 D114 2.92036 -0.00027 -0.00751 -0.01462 -0.02212 2.89824 D115 -1.13012 -0.00067 -0.00893 -0.01640 -0.02534 -1.15545 D116 1.11923 -0.00055 -0.00902 -0.01581 -0.02483 1.09441 Item Value Threshold Converged? Maximum Force 0.002671 0.002500 NO RMS Force 0.000696 0.001667 YES Maximum Displacement 1.031387 0.010000 NO RMS Displacement 0.250738 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.359429 0.000000 3 C 7.492637 4.743103 0.000000 4 C 2.669202 2.122583 6.415798 0.000000 5 C 2.308011 3.519784 7.725657 1.411175 0.000000 6 C 2.220008 2.204957 5.627138 1.397047 2.381662 7 C 6.568726 4.145434 1.515626 5.708508 7.014767 8 C 5.974520 4.712276 2.579643 5.774340 6.911249 9 C 4.456453 3.734982 3.412567 4.393251 5.437747 10 C 4.391640 2.553954 3.505284 3.629387 4.871800 11 N 3.537269 4.286902 8.709282 2.417961 1.349593 12 N 1.338023 4.435667 8.184148 2.376890 1.348082 13 N 1.338866 3.522874 6.238236 2.446193 2.818582 14 N 4.029322 1.312273 5.960184 1.381857 2.558678 15 N 3.557489 1.385982 4.423902 2.203540 3.520364 16 O 6.359786 5.522580 3.688093 6.465528 7.538374 17 O 3.946585 4.602197 4.714109 4.705833 5.476609 18 O 14.495603 10.626433 7.710234 12.577122 13.862426 19 O 13.474405 9.988359 7.050331 11.715994 12.896346 20 O 10.319001 6.363118 3.880227 8.418856 9.781573 21 O 12.701099 9.680236 5.254349 11.507770 12.820392 22 O 15.123519 11.700738 8.019485 13.542666 14.803309 23 O 9.146844 5.701058 3.197288 7.434364 8.671491 24 O 11.744035 8.908287 4.913486 10.522898 11.717637 25 O 5.668018 2.744023 2.400151 4.437089 5.798294 26 O 8.318608 4.901793 1.447433 6.841929 8.217308 27 O 12.666178 9.126318 5.542743 11.032303 12.336153 28 O 10.504276 7.237845 3.138053 9.108903 10.437812 29 P 14.023721 10.443391 7.090519 12.307540 13.569838 30 P 9.421109 5.845573 2.629168 7.767286 9.100999 31 P 11.825938 8.672736 4.568672 10.471463 11.754682 32 H 1.086837 5.392543 8.163163 3.755765 3.270478 33 H 5.417447 1.078882 4.269633 3.176638 4.552197 34 H 8.241212 5.799467 1.096208 7.386610 8.660144 35 H 7.070904 4.451861 1.094809 5.968992 7.215323 36 H 7.278104 4.779752 2.149390 6.421450 7.744308 37 H 6.533046 5.475383 2.635428 6.462037 7.538994 38 H 4.490734 3.640729 3.294471 4.244988 5.257099 39 H 4.547893 3.157127 4.210439 4.052767 5.204190 40 H 3.841063 5.273504 9.624718 3.321876 2.041636 41 H 4.355394 4.103868 8.633162 2.632610 2.052425 42 H 7.313083 6.323231 3.775439 7.384431 8.483391 43 H 2.967824 4.280768 5.338626 3.990793 4.615235 44 H 13.840711 9.873190 7.287205 11.830703 13.110825 45 H 14.220519 10.815176 7.921443 12.481905 13.622856 46 H 10.072424 5.946629 4.275903 7.995144 9.332761 47 H 12.710319 9.970215 5.375536 11.703497 12.983433 6 7 8 9 10 6 C 0.000000 7 C 4.742276 0.000000 8 C 4.568483 1.557998 0.000000 9 C 3.131607 2.416862 1.545180 0.000000 10 C 2.532821 2.318100 2.372608 1.541811 0.000000 11 N 3.643601 8.105910 8.134199 6.691817 6.041512 12 N 2.677160 7.367178 6.977959 5.447881 5.163959 13 N 1.344069 5.250549 4.671022 3.167604 3.083152 14 N 2.293862 5.420212 5.855171 4.695826 3.663648 15 N 1.376844 3.540381 3.701721 2.525561 1.460709 16 O 5.170395 2.456144 1.414278 2.404477 2.991225 17 O 3.327614 3.646626 2.427636 1.389221 2.494949 18 O 12.413819 8.984284 10.254373 11.045143 10.751075 19 O 11.564198 8.503984 9.562370 10.193726 10.149593 20 O 8.162576 4.857110 6.317228 6.961344 6.409782 21 O 10.851375 6.488401 7.307789 8.506753 8.719752 22 O 13.193341 9.418883 10.415179 11.357720 11.409321 23 O 7.193917 4.528266 5.630176 5.989387 5.835690 24 O 10.012319 6.401022 7.102838 7.955474 8.310245 25 O 3.628571 1.437369 2.408822 2.338047 1.414191 26 O 6.265828 2.398713 3.818604 4.553657 4.213236 27 O 10.666817 6.899615 8.030149 8.924868 8.840502 28 O 8.551738 4.481290 5.565435 6.540966 6.543414 29 P 12.040873 8.483865 9.593598 10.426677 10.350485 30 P 7.373914 3.909872 5.198811 5.854385 5.598318 31 P 9.946880 5.981584 6.901644 7.883305 8.036402 32 H 3.207432 7.200177 6.406654 4.939124 5.105304 33 H 3.228225 3.843958 4.747781 4.088740 2.835914 34 H 6.508757 2.153021 2.802561 3.947225 4.321387 35 H 5.272190 2.163698 2.881786 3.302648 3.543813 36 H 5.454676 1.097731 2.169811 3.229087 2.935235 37 H 5.281140 2.223313 1.099186 2.189095 3.318989 38 H 3.164951 2.769643 2.154424 1.105274 2.132619 39 H 2.925510 2.806633 2.752238 2.172447 1.100212 40 H 4.423263 9.004638 8.934919 7.452139 6.898817 41 H 4.005007 8.126662 8.342216 6.980973 6.190995 42 H 6.109841 2.777398 1.948480 3.242455 3.845725 43 H 2.628614 4.275687 3.265201 1.931136 2.617303 44 H 11.732526 8.511724 9.846346 10.548455 10.153621 45 H 12.358470 9.393770 10.399509 11.008320 11.015468 46 H 7.890864 5.133175 6.623817 7.071665 6.370239 47 H 10.966918 6.580785 7.205464 8.448689 8.827905 11 12 13 14 15 11 N 0.000000 12 N 2.321922 0.000000 13 N 4.167304 2.411742 0.000000 14 N 3.071811 3.717986 3.588940 0.000000 15 N 4.621207 4.032589 2.450326 2.259483 0.000000 16 O 8.812789 7.471999 5.074331 6.651575 4.414413 17 O 6.808838 5.149103 2.782634 5.350840 3.241941 18 O 14.324328 14.765349 13.403085 11.508405 11.164905 19 O 13.351156 13.725744 12.471878 10.773615 10.454957 20 O 10.382895 10.647444 9.177020 7.390607 6.846762 21 O 13.666591 13.359296 11.467339 10.832287 9.624782 22 O 15.398958 15.542777 14.002895 12.653818 11.993071 23 O 9.277697 9.451833 8.114166 6.584410 6.076919 24 O 12.460867 12.275675 10.647179 9.883306 8.936286 25 O 6.823478 6.301472 4.399089 4.039934 2.302048 26 O 9.065191 8.862861 7.087515 6.114006 4.947721 27 O 12.972743 13.090218 11.518365 10.131774 9.423846 28 O 11.237475 11.063989 9.295053 8.368422 7.299293 29 P 14.113555 14.372920 12.926442 11.358405 10.834904 30 P 9.809750 9.844407 8.268217 6.912724 6.113568 31 P 12.513325 12.370902 10.654973 9.737365 8.750842 32 H 4.378177 2.057340 2.058521 5.115151 4.476327 33 H 5.201310 5.511392 4.504560 2.130388 2.146356 34 H 9.686955 9.023401 6.977048 7.011433 5.367915 35 H 8.152651 7.687895 5.901461 5.546159 4.187798 36 H 8.830740 8.098328 5.945040 6.082872 4.228047 37 H 8.750659 7.551647 5.296897 6.568885 4.506118 38 H 6.435167 5.346602 3.329274 4.496249 2.635763 39 H 6.393370 5.390057 3.270809 4.181338 2.102743 40 H 1.008160 2.510056 4.719581 4.076652 5.513182 41 H 1.007772 3.240127 4.779064 2.799016 4.733353 42 H 9.747856 8.430411 6.031963 7.499300 5.290638 43 H 5.959371 4.194904 1.849389 4.823497 2.918913 44 H 13.530409 14.057487 12.772002 10.718549 10.488206 45 H 14.041858 14.447981 13.251503 11.553045 11.288391 46 H 9.832714 10.286478 8.996242 6.871740 6.609668 47 H 13.884477 13.434562 11.480800 11.128945 9.793783 16 17 18 19 20 16 O 0.000000 17 O 2.654953 0.000000 18 O 11.131690 12.394871 0.000000 19 O 10.653878 11.504364 2.582365 0.000000 20 O 7.176597 8.331104 4.494339 4.775220 0.000000 21 O 7.965711 9.645068 4.637446 4.550559 4.534901 22 O 11.283001 12.611621 2.584740 2.635474 5.848720 23 O 6.854720 7.341689 5.494268 4.383032 2.632821 24 O 8.131790 9.125916 4.851949 3.338291 4.618816 25 O 3.252880 3.604556 9.367824 8.888034 5.004976 26 O 4.743778 5.899552 6.625653 6.307151 2.500561 27 O 8.919582 10.227590 2.478849 2.479069 3.251866 28 O 6.444852 7.815622 4.804678 4.424472 2.492085 29 P 10.527454 11.733659 1.608207 1.615342 4.576632 30 P 6.228821 7.219080 5.202991 4.722720 1.612597 31 P 7.798646 9.112709 4.075712 3.391403 3.611128 32 H 6.658431 4.147232 15.354926 14.283394 11.198006 33 H 5.594582 5.157045 9.667646 9.180241 5.379643 34 H 3.745845 5.102280 7.633768 6.957250 4.254651 35 H 4.205824 4.616798 7.883839 6.894068 4.226290 36 H 2.454335 4.277311 8.969399 8.788255 4.848861 37 H 2.080644 2.895819 10.115665 9.238767 6.501323 38 H 3.324028 2.090758 10.690966 9.620184 6.777206 39 H 2.823279 2.664360 11.391768 10.973471 6.983400 40 H 9.574655 7.435069 15.280213 14.246021 11.375595 41 H 9.087035 7.279146 13.788258 12.880803 9.936862 42 H 0.969032 3.526877 10.891484 10.494126 7.150508 43 H 3.528076 0.985894 12.917327 11.992279 8.777123 44 H 10.748953 11.918401 0.972647 2.731005 3.836140 45 H 11.512193 12.299474 3.078049 0.972231 5.741658 46 H 7.526788 8.450051 4.854378 5.089990 0.972404 47 H 7.830008 9.502698 5.505523 5.143757 5.291123 21 22 23 24 25 21 O 0.000000 22 O 3.682542 0.000000 23 O 4.891938 6.136612 0.000000 24 O 2.621197 3.850719 3.559328 0.000000 25 O 7.503034 10.103938 4.647002 7.192643 0.000000 26 O 4.851879 7.304262 2.629179 4.757979 2.843618 27 O 2.491406 2.663584 3.784810 2.656569 7.501462 28 O 2.495640 4.942613 2.650767 2.643774 5.251384 29 P 3.608623 1.467403 4.927138 3.439121 9.020037 30 P 4.101146 5.928248 1.472641 3.632230 4.256428 31 P 1.606364 3.520764 3.448211 1.468444 6.792622 32 H 13.329865 15.866415 9.977821 12.388234 6.443198 33 H 8.939664 10.857319 4.980365 8.279777 2.467823 34 H 4.562825 7.622790 3.624228 4.427961 3.352942 35 H 5.688802 8.148150 2.819062 4.813789 2.623980 36 H 6.391637 9.465345 5.078412 6.739399 2.072365 37 H 6.881040 10.016835 5.535129 6.535399 3.250506 38 H 8.318953 10.950235 5.420508 7.439869 2.622691 39 H 9.267548 12.097874 6.727431 9.111207 2.096219 40 H 14.599039 16.323899 10.203877 13.336653 7.754118 41 H 13.437573 14.988913 8.920557 12.226047 6.787246 42 H 7.452321 10.903724 6.966291 7.849354 3.855212 43 H 10.413513 13.249785 7.732537 9.773811 3.916261 44 H 4.931470 3.418561 4.964234 4.985763 8.769416 45 H 5.213960 2.728986 5.219922 3.903414 9.781534 46 H 5.464830 6.462279 2.750543 5.297285 5.005219 47 H 0.971946 4.231881 5.325018 2.688490 7.704116 26 27 28 29 30 26 O 0.000000 27 O 4.685410 0.000000 28 O 2.488454 2.478999 0.000000 29 P 6.243575 1.643019 4.084673 0.000000 30 P 1.603730 3.315773 1.636600 4.772323 0.000000 31 P 4.086674 1.618626 1.633418 2.935531 2.965627 32 H 9.095152 13.442626 11.223492 14.817930 10.233859 33 H 4.145316 8.261207 6.472155 9.571139 5.020128 34 H 2.076865 5.305210 2.847400 6.864233 2.949277 35 H 2.085863 5.748207 3.522056 7.179509 2.800854 36 H 2.590133 6.945706 4.560998 8.572926 4.171813 37 H 4.040146 7.782162 5.349847 9.298540 5.205153 38 H 4.469133 8.582315 6.300325 10.002593 5.541121 39 H 4.827081 9.506865 7.181830 11.060059 6.320215 40 H 10.032376 13.923321 12.185678 15.047119 10.773317 41 H 8.836253 12.578080 10.974379 13.662707 9.478557 42 H 4.789763 8.636428 6.188308 10.248064 6.215506 43 H 6.431148 10.828976 8.464793 12.306646 7.716994 44 H 6.118951 2.578681 4.596903 2.177730 4.701515 45 H 7.239480 3.337022 5.322425 2.162068 5.658249 46 H 2.908389 3.959398 3.360950 5.098536 2.148812 47 H 5.229989 3.333988 3.010733 4.338497 4.630152 31 32 33 34 35 31 P 0.000000 32 H 12.516496 0.000000 33 H 7.928237 6.433905 0.000000 34 H 4.107500 8.820778 5.360302 0.000000 35 H 4.762289 7.758584 4.087047 1.790431 0.000000 36 H 6.107152 7.886241 4.376954 2.518113 3.064834 37 H 6.502464 6.889459 5.500932 2.514506 2.782664 38 H 7.533428 5.031279 4.001399 3.870218 2.834850 39 H 8.724660 5.169990 3.439441 4.931033 4.452256 40 H 13.438959 4.490235 6.204465 10.578399 9.043334 41 H 12.236034 5.273490 4.876896 9.654890 8.079781 42 H 7.464120 7.586006 6.286204 3.571290 4.432466 43 H 9.784235 3.186843 5.008718 5.854637 5.137619 44 H 4.169015 14.732195 8.895130 7.342110 7.438593 45 H 4.162625 15.018048 10.033365 7.797050 7.710146 46 H 4.430209 11.004703 4.923258 4.839550 4.484931 47 H 2.150145 13.273313 9.308277 4.539844 5.775090 36 37 38 39 40 36 H 0.000000 37 H 2.870018 0.000000 38 H 3.780107 2.384016 0.000000 39 H 3.054571 3.815155 3.046081 0.000000 40 H 9.739601 9.521213 7.193194 7.211310 0.000000 41 H 8.829697 8.975835 6.686210 6.591314 1.748945 42 H 2.547972 2.248746 4.037777 3.699834 10.521635 43 H 4.938492 3.787923 2.413833 2.767512 6.535457 44 H 8.518142 9.789512 10.195613 10.794827 14.489539 45 H 9.708765 10.024603 10.388849 11.865198 14.913649 46 H 5.202422 6.899423 6.849787 6.963518 10.826120 47 H 6.526167 6.656789 8.256107 9.377226 14.791887 41 42 43 44 45 41 H 0.000000 42 H 9.995331 0.000000 43 H 6.500417 4.443013 0.000000 44 H 12.963734 10.580941 12.388675 0.000000 45 H 13.565530 11.345305 12.780863 3.373782 0.000000 46 H 9.317124 7.614222 8.794186 4.059416 6.024306 47 H 13.719395 7.261274 10.313815 5.832668 5.725251 46 47 46 H 0.000000 47 H 6.216690 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.336717 -0.000875 1.030528 2 6 0 -3.756974 -1.509203 -0.948108 3 6 0 -0.041273 1.304932 -0.069910 4 6 0 -5.670459 -1.773172 -0.068193 5 6 0 -6.907215 -2.196518 0.463437 6 6 0 -5.401511 -0.405135 0.020583 7 6 0 -1.285736 1.814287 -0.769188 8 6 0 -2.141418 2.794605 0.087633 9 6 0 -3.353071 1.918932 0.478369 10 6 0 -3.464121 1.021684 -0.770548 11 7 0 -7.293673 -3.489499 0.447496 12 7 0 -7.731717 -1.279053 1.007291 13 7 0 -6.198324 0.529514 0.566512 14 7 0 -4.629982 -2.450205 -0.675287 15 7 0 -4.157437 -0.244416 -0.547000 16 8 0 -2.603652 3.885198 -0.685108 17 8 0 -4.463639 2.693964 0.788046 18 8 0 6.857756 -1.960350 -1.160337 19 8 0 5.964644 -2.141574 1.255882 20 8 0 2.521399 -1.001539 -1.850097 21 8 0 5.139637 2.170718 0.059600 22 8 0 7.777712 -0.335277 0.626756 23 8 0 1.713009 -1.271861 0.640923 24 8 0 4.343729 0.665883 2.052758 25 8 0 -2.126142 0.693078 -1.089556 26 8 0 0.710413 0.507112 -1.015168 27 8 0 5.261444 -0.298869 -0.246027 28 8 0 3.055823 0.832791 -0.250062 29 15 0 6.616997 -1.119089 0.188976 30 15 0 1.954825 -0.354939 -0.485776 31 15 0 4.452600 0.821663 0.596664 32 1 0 -8.031555 0.698877 1.487432 33 1 0 -2.801434 -1.656459 -1.426907 34 1 0 0.580854 2.148769 0.250354 35 1 0 -0.303645 0.691674 0.798239 36 1 0 -1.003364 2.324823 -1.699044 37 1 0 -1.609430 3.141858 0.984636 38 1 0 -3.034756 1.257888 1.305004 39 1 0 -3.962651 1.577472 -1.578654 40 1 0 -8.185166 -3.742441 0.844545 41 1 0 -6.694084 -4.195706 0.050798 42 1 0 -1.882050 4.526913 -0.765839 43 1 0 -5.245932 2.094716 0.818171 44 1 0 6.059920 -2.430251 -1.458150 45 1 0 6.640295 -2.484852 1.864889 46 1 0 2.081777 -1.851602 -2.022420 47 1 0 5.036735 2.887977 0.707389 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2823911 0.0414183 0.0380621 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3883.2128672704 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65145610 A.U. after 13 cycles Convg = 0.7946D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005696378 RMS 0.000941958 Step number 10 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00123 0.00249 0.00770 0.01031 0.01336 Eigenvalues --- 0.01622 0.01943 0.02102 0.02184 0.02236 Eigenvalues --- 0.02247 0.02307 0.02326 0.02365 0.02383 Eigenvalues --- 0.02450 0.02876 0.02878 0.03070 0.03287 Eigenvalues --- 0.03870 0.04233 0.04545 0.05142 0.05283 Eigenvalues --- 0.05329 0.05357 0.05388 0.05408 0.05446 Eigenvalues --- 0.05472 0.05483 0.05497 0.05518 0.05550 Eigenvalues --- 0.05716 0.05844 0.06079 0.06204 0.07090 Eigenvalues --- 0.07749 0.09298 0.10521 0.11591 0.13611 Eigenvalues --- 0.13755 0.13799 0.13878 0.14006 0.14208 Eigenvalues --- 0.14303 0.14723 0.15212 0.15996 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16024 0.16433 0.16659 0.16926 0.17036 Eigenvalues --- 0.17367 0.17932 0.19299 0.20096 0.21161 Eigenvalues --- 0.21373 0.21450 0.21630 0.21700 0.22020 Eigenvalues --- 0.22073 0.23618 0.23713 0.24381 0.24568 Eigenvalues --- 0.24979 0.25001 0.25006 0.25099 0.25781 Eigenvalues --- 0.26245 0.27428 0.28224 0.29190 0.33848 Eigenvalues --- 0.34030 0.34164 0.34190 0.34241 0.34280 Eigenvalues --- 0.37868 0.38626 0.39234 0.39874 0.41184 Eigenvalues --- 0.41794 0.43274 0.44015 0.44321 0.46248 Eigenvalues --- 0.47691 0.50200 0.51059 0.51139 0.51678 Eigenvalues --- 0.51899 0.53198 0.54215 0.55346 0.56655 Eigenvalues --- 0.59491 0.61320 0.62217 0.64662 0.71525 Eigenvalues --- 0.76823 0.76918 0.77455 0.80908 0.92482 Eigenvalues --- 0.93955 0.94927 0.96448 0.97697 0.98890 Eigenvalues --- 0.99006 0.99231 0.99566 0.99987 1.01496 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.316 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.25052932 RMS(Int)= 0.00915388 Iteration 2 RMS(Cart)= 0.02353730 RMS(Int)= 0.00029988 Iteration 3 RMS(Cart)= 0.00017855 RMS(Int)= 0.00029372 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00029372 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52850 -0.00083 0.00000 -0.00074 -0.00074 2.52775 R2 2.53009 0.00057 0.00000 -0.00023 -0.00024 2.52985 R3 2.05382 0.00046 0.00000 -0.00034 -0.00034 2.05349 R4 2.47984 -0.00063 0.00000 -0.00104 -0.00105 2.47879 R5 2.61913 0.00032 0.00000 0.00012 0.00015 2.61928 R6 2.03879 0.00042 0.00000 -0.00018 -0.00018 2.03861 R7 2.86412 0.00080 0.00000 0.00462 0.00462 2.86874 R8 2.73525 -0.00033 0.00000 0.00021 0.00021 2.73546 R9 2.07153 0.00013 0.00000 0.00042 0.00042 2.07195 R10 2.06889 -0.00016 0.00000 -0.00097 -0.00097 2.06792 R11 2.66673 0.00041 0.00000 0.00011 0.00011 2.66684 R12 2.64004 0.00034 0.00000 0.00130 0.00130 2.64133 R13 2.61133 -0.00038 0.00000 -0.00180 -0.00184 2.60949 R14 2.55036 0.00033 0.00000 -0.00011 -0.00011 2.55025 R15 2.54751 0.00024 0.00000 -0.00017 -0.00018 2.54733 R16 2.53992 0.00118 0.00000 0.00197 0.00198 2.54190 R17 2.60186 0.00311 0.00000 0.00247 0.00250 2.60436 R18 2.94419 -0.00065 0.00000 -0.00874 -0.00918 2.93501 R19 2.71623 0.00092 0.00000 0.00495 0.00458 2.72081 R20 2.07441 -0.00022 0.00000 -0.00135 -0.00135 2.07306 R21 2.91997 -0.00030 0.00000 -0.01077 -0.01066 2.90931 R22 2.67260 0.00047 0.00000 0.00464 0.00464 2.67724 R23 2.07716 -0.00032 0.00000 -0.00177 -0.00177 2.07539 R24 2.91360 0.00309 0.00000 0.00253 0.00302 2.91662 R25 2.62525 -0.00077 0.00000 -0.00515 -0.00515 2.62010 R26 2.08867 0.00014 0.00000 0.00195 0.00195 2.09062 R27 2.76034 0.00247 0.00000 0.00453 0.00453 2.76487 R28 2.67243 0.00036 0.00000 0.00830 0.00850 2.68093 R29 2.07910 -0.00060 0.00000 -0.00349 -0.00349 2.07561 R30 1.90515 0.00026 0.00000 -0.00079 -0.00079 1.90435 R31 1.90441 0.00025 0.00000 -0.00077 -0.00077 1.90364 R32 1.83121 0.00000 0.00000 -0.00047 -0.00047 1.83074 R33 1.86307 0.00075 0.00000 0.00256 0.00256 1.86563 R34 3.03907 -0.00288 0.00000 -0.00502 -0.00502 3.03405 R35 1.83804 -0.00028 0.00000 -0.00225 -0.00225 1.83578 R36 3.05255 -0.00308 0.00000 -0.00548 -0.00548 3.04707 R37 1.83725 0.00011 0.00000 -0.00230 -0.00230 1.83495 R38 3.04737 -0.00289 0.00000 -0.00491 -0.00491 3.04246 R39 1.83758 0.00015 0.00000 -0.00218 -0.00218 1.83540 R40 3.03559 -0.00233 0.00000 -0.00479 -0.00479 3.03080 R41 1.83671 0.00017 0.00000 -0.00209 -0.00209 1.83462 R42 2.77299 0.00022 0.00000 -0.00001 -0.00001 2.77298 R43 2.78289 0.00019 0.00000 -0.00001 -0.00001 2.78287 R44 2.77496 0.00019 0.00000 0.00043 0.00043 2.77539 R45 3.03061 -0.00204 0.00000 -0.00522 -0.00522 3.02539 R46 3.10486 -0.00115 0.00000 0.00078 0.00078 3.10563 R47 3.05876 -0.00052 0.00000 -0.00117 -0.00117 3.05759 R48 3.09273 -0.00187 0.00000 -0.00203 -0.00203 3.09070 R49 3.08671 -0.00297 0.00000 -0.00484 -0.00484 3.08187 A1 2.24391 -0.00066 0.00000 -0.00057 -0.00058 2.24333 A2 2.01929 0.00016 0.00000 0.00004 0.00004 2.01933 A3 2.01998 0.00050 0.00000 0.00054 0.00053 2.02052 A4 1.98448 0.00113 0.00000 0.00254 0.00259 1.98708 A5 2.19395 -0.00030 0.00000 -0.00007 -0.00010 2.19385 A6 2.10470 -0.00083 0.00000 -0.00249 -0.00251 2.10219 A7 1.88635 -0.00001 0.00000 -0.00268 -0.00268 1.88367 A8 1.91993 0.00044 0.00000 0.00346 0.00346 1.92339 A9 1.93621 -0.00005 0.00000 0.00288 0.00287 1.93908 A10 1.89691 -0.00020 0.00000 -0.00159 -0.00158 1.89533 A11 1.91087 -0.00002 0.00000 -0.00198 -0.00198 1.90889 A12 1.91296 -0.00016 0.00000 -0.00023 -0.00025 1.91272 A13 2.02477 0.00058 0.00000 0.00337 0.00338 2.02815 A14 2.31640 -0.00050 0.00000 -0.00396 -0.00397 2.31243 A15 1.94200 -0.00008 0.00000 0.00062 0.00060 1.94260 A16 2.13403 -0.00030 0.00000 -0.00136 -0.00136 2.13267 A17 2.07582 0.00064 0.00000 0.00107 0.00107 2.07689 A18 2.07333 -0.00034 0.00000 0.00029 0.00029 2.07362 A19 2.20512 -0.00220 0.00000 -0.00744 -0.00745 2.19767 A20 1.83595 0.00018 0.00000 -0.00005 0.00001 1.83596 A21 2.24201 0.00202 0.00000 0.00754 0.00750 2.24950 A22 1.99181 -0.00019 0.00000 -0.00080 -0.00017 1.99164 A23 1.89733 0.00096 0.00000 0.00528 0.00585 1.90318 A24 1.91337 -0.00047 0.00000 -0.00604 -0.00641 1.90695 A25 1.86740 -0.00060 0.00000 -0.00741 -0.00892 1.85848 A26 1.89071 0.00062 0.00000 0.01412 0.01438 1.90509 A27 1.90116 -0.00035 0.00000 -0.00551 -0.00506 1.89609 A28 1.78560 0.00117 0.00000 0.00117 -0.00045 1.78515 A29 1.94360 -0.00044 0.00000 -0.00555 -0.00515 1.93845 A30 1.96250 -0.00057 0.00000 0.00523 0.00567 1.96816 A31 1.89535 -0.00012 0.00000 -0.01071 -0.01034 1.88502 A32 1.93071 -0.00034 0.00000 0.00647 0.00702 1.93773 A33 1.93955 0.00035 0.00000 0.00275 0.00245 1.94200 A34 1.75325 -0.00018 0.00000 -0.00391 -0.00478 1.74846 A35 1.94665 0.00010 0.00000 0.00142 0.00183 1.94849 A36 1.87783 -0.00052 0.00000 -0.00358 -0.00350 1.87433 A37 2.03493 0.00084 0.00000 0.00982 0.01014 2.04507 A38 1.85305 0.00026 0.00000 -0.00374 -0.00363 1.84942 A39 1.97923 -0.00054 0.00000 -0.00122 -0.00139 1.97784 A40 1.99833 0.00357 0.00000 0.00644 0.00684 2.00517 A41 1.82327 -0.00077 0.00000 0.00370 0.00307 1.82634 A42 1.91095 -0.00018 0.00000 0.00230 0.00222 1.91317 A43 1.85686 -0.00082 0.00000 0.00100 0.00127 1.85813 A44 1.91261 -0.00126 0.00000 -0.00259 -0.00272 1.90990 A45 1.96102 -0.00051 0.00000 -0.01117 -0.01109 1.94993 A46 2.08166 0.00004 0.00000 0.00042 0.00041 2.08208 A47 2.10093 -0.00009 0.00000 -0.00064 -0.00065 2.10027 A48 2.10056 0.00005 0.00000 0.00014 0.00013 2.10069 A49 2.06756 -0.00021 0.00000 -0.00164 -0.00164 2.06592 A50 1.94912 0.00186 0.00000 0.00522 0.00524 1.95436 A51 1.81411 0.00035 0.00000 -0.00068 -0.00070 1.81342 A52 1.84820 -0.00158 0.00000 -0.00239 -0.00248 1.84571 A53 2.22628 -0.00413 0.00000 -0.02090 -0.02107 2.20521 A54 2.20575 0.00570 0.00000 0.02061 0.02027 2.22602 A55 1.88893 0.00004 0.00000 0.00286 0.00286 1.89179 A56 1.87763 -0.00113 0.00000 -0.01091 -0.01091 1.86672 A57 1.96797 -0.00000 0.00000 0.00390 0.00390 1.97187 A58 1.93539 0.00007 0.00000 -0.00065 -0.00065 1.93474 A59 1.91943 0.00014 0.00000 0.00033 0.00033 1.91976 A60 1.93012 -0.00007 0.00000 -0.00312 -0.00312 1.92700 A61 1.89826 0.00114 0.00000 0.01626 0.01367 1.91193 A62 2.07565 0.00038 0.00000 -0.00240 -0.00240 2.07324 A63 2.23958 -0.00158 0.00000 -0.03293 -0.03293 2.20666 A64 2.27180 -0.00037 0.00000 -0.01173 -0.01173 2.26007 A65 1.85824 -0.00014 0.00000 -0.00160 -0.00160 1.85663 A66 1.99468 -0.00021 0.00000 0.00069 0.00068 1.99537 A67 1.73404 0.00022 0.00000 0.00057 0.00057 1.73461 A68 2.04936 -0.00012 0.00000 -0.00141 -0.00141 2.04795 A69 1.72913 0.00042 0.00000 0.00375 0.00375 1.73288 A70 2.05436 -0.00006 0.00000 -0.00150 -0.00150 2.05286 A71 2.04354 0.00006 0.00000 0.00085 0.00085 2.04439 A72 1.78122 -0.00028 0.00000 0.00058 0.00059 1.78181 A73 1.74821 0.00005 0.00000 -0.00164 -0.00164 1.74657 A74 2.04860 -0.00005 0.00000 -0.00099 -0.00099 2.04761 A75 2.03996 -0.00031 0.00000 -0.00188 -0.00188 2.03808 A76 1.75122 0.00061 0.00000 0.00351 0.00351 1.75473 A77 2.04017 -0.00017 0.00000 -0.00374 -0.00374 2.03642 A78 1.76562 0.00024 0.00000 0.00460 0.00460 1.77022 A79 1.75860 -0.00008 0.00000 -0.00153 -0.00154 1.75706 A80 2.07128 -0.00023 0.00000 -0.00314 -0.00314 2.06815 A81 2.03906 -0.00022 0.00000 0.00046 0.00046 2.03952 A82 1.73367 0.00060 0.00000 0.00491 0.00491 1.73858 D1 0.00855 -0.00012 0.00000 -0.00084 -0.00085 0.00770 D2 -3.13182 -0.00006 0.00000 -0.00745 -0.00747 -3.13929 D3 0.00089 0.00002 0.00000 -0.00031 -0.00034 0.00054 D4 3.14126 -0.00003 0.00000 0.00630 0.00628 -3.13564 D5 0.00705 -0.00001 0.00000 -0.00760 -0.00767 -0.00062 D6 3.13716 -0.00003 0.00000 -0.00927 -0.00948 3.12768 D7 -0.00886 0.00004 0.00000 0.00600 0.00604 -0.00282 D8 -3.07144 -0.00008 0.00000 0.04043 0.03988 -3.03156 D9 -3.13962 0.00005 0.00000 0.00756 0.00773 -3.13188 D10 0.08099 -0.00007 0.00000 0.04199 0.04158 0.12256 D11 -3.05500 -0.00027 0.00000 -0.02109 -0.02163 -3.07663 D12 1.14559 -0.00006 0.00000 -0.01490 -0.01431 1.13128 D13 -0.93087 0.00006 0.00000 -0.00783 -0.00789 -0.93875 D14 -0.98641 -0.00026 0.00000 -0.02262 -0.02316 -1.00957 D15 -3.06900 -0.00006 0.00000 -0.01643 -0.01584 -3.08485 D16 1.13772 0.00006 0.00000 -0.00936 -0.00942 1.12830 D17 1.13311 -0.00021 0.00000 -0.01869 -0.01923 1.11388 D18 -0.94949 -0.00000 0.00000 -0.01250 -0.01191 -0.96139 D19 -3.02594 0.00012 0.00000 -0.00543 -0.00548 -3.03143 D20 -2.97108 0.00038 0.00000 0.02890 0.02890 -2.94218 D21 1.22889 -0.00002 0.00000 0.02719 0.02719 1.25608 D22 -0.86017 0.00031 0.00000 0.02960 0.02960 -0.83057 D23 -3.13858 -0.00003 0.00000 -0.00151 -0.00152 -3.14010 D24 0.00206 0.00004 0.00000 -0.00053 -0.00052 0.00154 D25 -0.00195 -0.00002 0.00000 0.00659 0.00663 0.00467 D26 3.13869 0.00004 0.00000 0.00757 0.00762 -3.13688 D27 0.00824 -0.00016 0.00000 -0.00077 -0.00081 0.00742 D28 3.13512 0.00003 0.00000 0.00335 0.00338 3.13849 D29 -3.12944 -0.00016 0.00000 -0.00714 -0.00724 -3.13668 D30 -0.00256 0.00003 0.00000 -0.00302 -0.00305 -0.00562 D31 -3.13942 -0.00001 0.00000 -0.00137 -0.00135 -3.14077 D32 -0.00261 -0.00000 0.00000 0.00645 0.00650 0.00389 D33 3.13587 0.00003 0.00000 -0.00335 -0.00335 3.13252 D34 0.00411 0.00007 0.00000 0.00535 0.00536 0.00946 D35 -0.00477 -0.00004 0.00000 -0.00433 -0.00434 -0.00911 D36 -3.13654 0.00001 0.00000 0.00437 0.00437 -3.13217 D37 -0.00951 0.00007 0.00000 0.00122 0.00124 -0.00827 D38 3.13117 0.00014 0.00000 0.00217 0.00220 3.13337 D39 -0.00952 0.00012 0.00000 0.00115 0.00120 -0.00831 D40 -3.13298 -0.00008 0.00000 -0.00382 -0.00388 -3.13686 D41 0.00643 -0.00004 0.00000 -0.00154 -0.00154 0.00489 D42 3.07022 -0.00050 0.00000 -0.03788 -0.03839 3.03184 D43 3.13289 0.00010 0.00000 0.00252 0.00264 3.13553 D44 -0.08650 -0.00035 0.00000 -0.03381 -0.03420 -0.12071 D45 -1.85452 -0.00002 0.00000 0.10025 0.10015 -1.75437 D46 2.40695 -0.00032 0.00000 0.11442 0.11451 2.52147 D47 0.21707 -0.00000 0.00000 0.11107 0.11093 0.32800 D48 0.24490 0.00066 0.00000 0.10124 0.10118 0.34609 D49 -1.77681 0.00035 0.00000 0.11540 0.11555 -1.66126 D50 2.31650 0.00067 0.00000 0.11205 0.11196 2.42846 D51 2.29209 0.00025 0.00000 0.09811 0.09783 2.38992 D52 0.27038 -0.00005 0.00000 0.11228 0.11219 0.38257 D53 -1.91950 0.00027 0.00000 0.10893 0.10860 -1.81090 D54 2.37776 -0.00072 0.00000 -0.11493 -0.11490 2.26286 D55 0.21898 -0.00070 0.00000 -0.11257 -0.11269 0.10630 D56 -1.82132 -0.00093 0.00000 -0.12234 -0.12219 -1.94351 D57 -0.56640 0.00011 0.00000 -0.05488 -0.05477 -0.62117 D58 -2.73421 -0.00083 0.00000 -0.06483 -0.06478 -2.79898 D59 1.36796 0.00015 0.00000 -0.06172 -0.06178 1.30619 D60 1.48999 0.00013 0.00000 -0.06516 -0.06515 1.42484 D61 -0.67782 -0.00080 0.00000 -0.07511 -0.07516 -0.75298 D62 -2.85883 0.00017 0.00000 -0.07199 -0.07216 -2.93099 D63 -2.66031 0.00027 0.00000 -0.06467 -0.06448 -2.72479 D64 1.45506 -0.00066 0.00000 -0.07462 -0.07448 1.38058 D65 -0.72595 0.00032 0.00000 -0.07151 -0.07148 -0.79743 D66 -1.39805 0.00074 0.00000 -0.01964 -0.02032 -1.41837 D67 2.93203 -0.00035 0.00000 -0.01219 -0.01148 2.92054 D68 0.80453 -0.00008 0.00000 -0.01488 -0.01492 0.78962 D69 2.74920 -0.00096 0.00000 -0.00741 -0.00751 2.74169 D70 0.72526 -0.00130 0.00000 -0.01424 -0.01454 0.71072 D71 -1.37843 -0.00017 0.00000 -0.00435 -0.00435 -1.38278 D72 -1.42825 -0.00053 0.00000 -0.00334 -0.00338 -1.43163 D73 2.83100 -0.00087 0.00000 -0.01017 -0.01041 2.82058 D74 0.72730 0.00026 0.00000 -0.00028 -0.00022 0.72709 D75 0.79563 -0.00041 0.00000 -0.00083 -0.00076 0.79487 D76 -1.22831 -0.00075 0.00000 -0.00766 -0.00778 -1.23610 D77 2.95118 0.00038 0.00000 0.00223 0.00241 2.95359 D78 2.91224 0.00103 0.00000 0.07093 0.07064 2.98288 D79 0.91276 0.00063 0.00000 0.06846 0.06875 0.98151 D80 -1.24765 0.00003 0.00000 0.06642 0.06641 -1.18124 D81 -2.32119 0.00030 0.00000 -0.13835 -0.13821 -2.45940 D82 0.91484 0.00059 0.00000 -0.09566 -0.09552 0.81932 D83 -0.31677 0.00074 0.00000 -0.12975 -0.12993 -0.44670 D84 2.91926 0.00103 0.00000 -0.08706 -0.08723 2.83202 D85 1.80734 -0.00108 0.00000 -0.14404 -0.14401 1.66333 D86 -1.23982 -0.00078 0.00000 -0.10136 -0.10131 -1.34114 D87 -0.59953 0.00130 0.00000 0.07947 0.08003 -0.51950 D88 -2.71979 -0.00202 0.00000 0.06973 0.06998 -2.64980 D89 1.47041 0.00035 0.00000 0.07870 0.07881 1.54922 D90 0.90749 0.00046 0.00000 0.01747 0.01747 0.92496 D91 -3.08377 0.00001 0.00000 0.01472 0.01472 -3.06905 D92 -0.88033 -0.00002 0.00000 0.01364 0.01364 -0.86669 D93 1.72288 0.00074 0.00000 0.06362 0.06363 1.78651 D94 -0.53794 0.00126 0.00000 0.06529 0.06528 -0.47265 D95 -2.76890 0.00108 0.00000 0.06513 0.06513 -2.70377 D96 0.70276 -0.00021 0.00000 -0.01400 -0.01400 0.68876 D97 -1.55909 0.00006 0.00000 -0.01378 -0.01378 -1.57287 D98 2.92664 -0.00052 0.00000 -0.01717 -0.01717 2.90947 D99 -0.45623 0.00113 0.00000 0.06768 0.06768 -0.38856 D100 -2.73263 0.00135 0.00000 0.07056 0.07056 -2.66207 D101 1.77254 0.00068 0.00000 0.06471 0.06471 1.83725 D102 -3.09366 -0.00076 0.00000 -0.05212 -0.05212 3.13741 D103 0.93083 -0.00056 0.00000 -0.05305 -0.05305 0.87778 D104 -1.29858 -0.00062 0.00000 -0.05278 -0.05278 -1.35136 D105 -3.08686 0.00119 0.00000 0.07462 0.07462 -3.01224 D106 1.30270 0.00119 0.00000 0.07530 0.07530 1.37800 D107 -0.92490 0.00105 0.00000 0.07508 0.07508 -0.84982 D108 1.61611 0.00048 0.00000 0.03942 0.03941 1.65552 D109 -0.64066 0.00066 0.00000 0.04264 0.04264 -0.59803 D110 -2.86905 0.00059 0.00000 0.03999 0.04000 -2.82905 D111 -1.59947 -0.00076 0.00000 -0.04225 -0.04226 -1.64172 D112 0.62679 -0.00084 0.00000 -0.04360 -0.04360 0.58319 D113 2.86188 -0.00062 0.00000 -0.04329 -0.04329 2.81858 D114 2.89824 -0.00020 0.00000 -0.02837 -0.02837 2.86987 D115 -1.15545 -0.00062 0.00000 -0.03410 -0.03410 -1.18955 D116 1.09441 -0.00058 0.00000 -0.03398 -0.03398 1.06043 Item Value Threshold Converged? Maximum Force 0.005696 0.002500 NO RMS Force 0.000942 0.001667 YES Maximum Displacement 1.169427 0.010000 NO RMS Displacement 0.262567 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361049 0.000000 3 C 7.316600 4.730213 0.000000 4 C 2.668300 2.120798 6.309203 0.000000 5 C 2.306462 3.517514 7.590071 1.411233 0.000000 6 C 2.224710 2.204006 5.501467 1.397734 2.384805 7 C 6.555347 4.153394 1.518069 5.698212 7.000595 8 C 5.968783 4.726521 2.577442 5.779875 6.917848 9 C 4.440871 3.773881 3.346316 4.414664 5.456374 10 C 4.425063 2.542795 3.478792 3.636575 4.885608 11 N 3.536167 4.281253 8.583534 2.417056 1.349534 12 N 1.337629 4.436153 8.018478 2.377609 1.347988 13 N 1.338741 3.524691 6.078714 2.443111 2.815540 14 N 4.028367 1.311717 5.915555 1.380885 2.555614 15 N 3.564646 1.386061 4.354407 2.205141 3.523419 16 O 6.413682 5.444826 3.720919 6.436831 7.533585 17 O 3.984296 4.633295 4.650225 4.748433 5.527489 18 O 14.066249 10.500725 7.756506 12.239766 13.416358 19 O 12.695194 9.660465 6.924160 11.111599 12.158887 20 O 10.035653 6.208096 3.876454 8.155885 9.471073 21 O 12.514796 9.644033 5.319820 11.361749 12.620836 22 O 14.524708 11.482606 7.952976 13.087063 14.227980 23 O 8.683282 5.605987 3.169342 7.123064 8.280067 24 O 11.283104 8.835168 4.872088 10.245679 11.352082 25 O 5.677155 2.752447 2.409130 4.439976 5.801016 26 O 8.155293 4.857415 1.447544 6.715356 8.062462 27 O 12.253553 8.977976 5.544812 10.705132 11.923838 28 O 10.262983 7.182553 3.170534 8.931482 10.208808 29 P 13.456219 10.232317 7.047609 11.867104 13.016172 30 P 9.111233 5.753403 2.624984 7.533985 8.813806 31 P 11.481896 8.592417 4.575741 10.230541 11.441951 32 H 1.086660 5.394208 7.970199 3.754715 3.269200 33 H 5.419326 1.078788 4.327268 3.174764 4.549451 34 H 8.071492 5.793330 1.096429 7.290152 8.532676 35 H 6.776682 4.442795 1.094298 5.807190 7.007380 36 H 7.372395 4.788567 2.146310 6.460941 7.793839 37 H 6.489164 5.547727 2.653295 6.492915 7.558888 38 H 4.394901 3.722303 3.160653 4.263044 5.256602 39 H 4.659706 3.091170 4.228141 4.060626 5.235733 40 H 3.840887 5.267994 9.482531 3.321016 2.041481 41 H 4.353202 4.095189 8.530379 2.630355 2.051661 42 H 7.358640 6.260486 3.854131 7.361464 8.480578 43 H 3.008702 4.322065 5.251866 4.042182 4.671622 44 H 13.450869 9.763717 7.354475 11.520154 12.697904 45 H 13.315079 10.436842 7.737741 11.793589 12.783090 46 H 9.748936 5.763868 4.263916 7.693162 8.978995 47 H 12.594803 10.007149 5.487696 11.635910 12.865143 6 7 8 9 10 6 C 0.000000 7 C 4.730181 0.000000 8 C 4.560839 1.553141 0.000000 9 C 3.127628 2.408253 1.539539 0.000000 10 C 2.548996 2.335040 2.364779 1.543411 0.000000 11 N 3.645527 8.089860 8.145449 6.720201 6.048785 12 N 2.682956 7.352747 6.980288 5.451764 5.189741 13 N 1.345114 5.240943 4.660130 3.140398 3.119032 14 N 2.294100 5.420688 5.872150 4.737556 3.658832 15 N 1.378170 3.539122 3.697776 2.534457 1.463104 16 O 5.159145 2.449719 1.416734 2.392818 2.931055 17 O 3.355045 3.649466 2.422170 1.386498 2.501819 18 O 12.130148 9.060558 10.318462 10.974660 10.739039 19 O 10.987749 8.382766 9.423585 9.887873 9.891036 20 O 7.935888 4.848202 6.307233 6.869886 6.345404 21 O 10.735038 6.568011 7.437064 8.539880 8.770058 22 O 12.772393 9.386109 10.371540 11.159936 11.278489 23 O 6.866064 4.500656 5.583128 5.835108 5.724519 24 O 9.712157 6.361629 7.062380 7.808492 8.216187 25 O 3.632345 1.439793 2.398794 2.345580 1.418687 26 O 6.142175 2.398472 3.814893 4.497590 4.194822 27 O 10.373856 6.918110 8.056188 8.825529 8.781385 28 O 8.386389 4.513152 5.615837 6.503778 6.537310 29 P 11.637771 8.464321 9.565171 10.250305 10.229478 30 P 7.145896 3.903996 5.189652 5.758247 5.538003 31 P 9.715268 5.996219 6.934015 7.809631 7.999692 32 H 3.211213 7.185876 6.396931 4.911712 5.142574 33 H 3.226911 3.862102 4.766780 4.134541 2.813829 34 H 6.395140 2.157839 2.814732 3.891119 4.308541 35 H 5.066766 2.167522 2.873977 3.199829 3.479971 36 H 5.517110 1.097016 2.175718 3.261076 3.001724 37 H 5.274382 2.222296 1.098248 2.188492 3.327823 38 H 3.123346 2.724373 2.147616 1.106307 2.131959 39 H 2.978455 2.853799 2.747986 2.174114 1.098365 40 H 4.426217 8.986782 8.946291 7.478119 6.910034 41 H 4.004318 8.109784 8.354624 7.015635 6.189296 42 H 6.100508 2.782518 1.952376 3.232276 3.798674 43 H 2.668436 4.284855 3.261230 1.922341 2.645135 44 H 11.476796 8.600154 9.923186 10.500885 10.156474 45 H 11.691078 9.216942 10.189771 10.620440 10.690096 46 H 7.629793 5.115750 6.594636 6.958916 6.283531 47 H 10.921836 6.709420 7.393386 8.546156 8.938533 11 12 13 14 15 11 N 0.000000 12 N 2.321988 0.000000 13 N 4.164275 2.410938 0.000000 14 N 3.065514 3.716533 3.587854 0.000000 15 N 4.621801 4.039083 2.456881 2.260999 0.000000 16 O 8.795482 7.503543 5.119211 6.588514 4.364210 17 O 6.865360 5.198185 2.807636 5.394420 3.259764 18 O 13.826587 14.282289 13.073813 11.263522 11.015978 19 O 12.586642 12.910527 11.808066 10.319532 10.052623 20 O 10.044977 10.331197 8.942631 7.167451 6.690165 21 O 13.440416 13.144078 11.333791 10.733233 9.581134 22 O 14.788242 14.904433 13.511151 12.319953 11.724031 23 O 8.899921 8.992153 7.710086 6.410469 5.878187 24 O 12.108237 11.826110 10.253382 9.741598 8.764584 25 O 6.822450 6.308147 4.410014 4.045148 2.308645 26 O 8.906698 8.693064 6.948463 6.031817 4.874064 27 O 12.529671 12.642240 11.183958 9.889457 9.245517 28 O 10.996793 10.808162 9.099434 8.254528 7.211842 29 P 13.523806 13.764381 12.460420 11.032443 10.577763 30 P 9.518107 9.524378 8.003526 6.757731 5.972099 31 P 12.189605 12.012973 10.372551 9.585653 8.621609 32 H 4.377731 2.056873 2.058606 5.114048 4.483266 33 H 5.194460 5.511609 4.507104 2.129745 2.144842 34 H 9.567971 8.864089 6.826782 6.974894 5.311001 35 H 7.971448 7.421158 5.627847 5.492633 4.073608 36 H 8.863382 8.173746 6.042542 6.093876 4.273558 37 H 8.789915 7.539302 5.247109 6.641421 4.526802 38 H 6.461582 5.298704 3.214331 4.574532 2.642700 39 H 6.401320 5.466348 3.393497 4.133137 2.101476 40 H 1.007740 2.510495 4.717570 4.070100 5.514733 41 H 1.007363 3.239516 4.774466 2.790548 4.730533 42 H 9.734428 8.458334 6.068566 7.448154 5.250679 43 H 6.019709 4.246920 1.883119 4.875318 2.950307 44 H 13.065418 13.613920 12.476685 10.492662 10.360021 45 H 13.178892 13.509932 12.475299 11.041084 10.815898 46 H 9.449324 9.926918 8.726041 6.612457 6.425670 47 H 13.744784 13.296664 11.414248 11.109635 9.818241 16 17 18 19 20 16 O 0.000000 17 O 2.671339 0.000000 18 O 11.303443 12.321769 0.000000 19 O 10.608793 11.168909 2.576370 0.000000 20 O 7.208080 8.249738 4.615980 4.754982 0.000000 21 O 8.211158 9.700373 4.598973 4.598924 4.512382 22 O 11.377608 12.402355 2.583031 2.631820 5.890968 23 O 6.838505 7.162996 5.442468 4.190309 2.631244 24 O 8.173586 8.952805 4.827686 3.373380 4.651281 25 O 3.176304 3.611929 9.407540 8.724333 4.962276 26 O 4.769476 5.853033 6.696998 6.212968 2.496986 27 O 9.046761 10.130069 2.477757 2.481150 3.273482 28 O 6.568876 7.785243 4.836574 4.399812 2.487571 29 P 10.613437 11.546630 1.605552 1.612442 4.619228 30 P 6.262427 7.121472 5.237115 4.627446 1.610001 31 P 7.924255 9.037690 4.063063 3.411536 3.620388 32 H 6.740523 4.177950 14.896750 13.451597 10.910543 33 H 5.489609 5.182760 9.664979 9.023585 5.296859 34 H 3.828799 5.048202 7.703317 6.873352 4.273933 35 H 4.217171 4.498715 7.862418 6.701709 4.199358 36 H 2.479355 4.340323 9.095238 8.712160 4.854821 37 H 2.083764 2.861738 10.181883 9.136081 6.515908 38 H 3.322544 2.088259 10.485138 9.194612 6.597869 39 H 2.752329 2.676540 11.483550 10.795947 6.989889 40 H 9.571558 7.494850 14.720103 13.403686 11.014085 41 H 9.047123 7.334068 13.317427 12.180126 9.605071 42 H 0.968785 3.527943 11.160136 10.565399 7.246345 43 H 3.554114 0.987249 12.774756 11.559251 8.661788 44 H 10.913247 11.868207 0.971455 2.734711 3.963434 45 H 11.402917 11.869269 3.099442 0.971012 5.721232 46 H 7.524067 8.341594 4.953065 5.025715 0.971249 47 H 8.137629 9.621719 5.431358 5.170972 5.293024 21 22 23 24 25 21 O 0.000000 22 O 3.681190 0.000000 23 O 4.868769 5.964297 0.000000 24 O 2.616185 3.697733 3.556049 0.000000 25 O 7.550225 10.036302 4.623026 7.163042 0.000000 26 O 4.860590 7.268707 2.625990 4.727446 2.841743 27 O 2.493674 2.662732 3.697847 2.653757 7.483440 28 O 2.490127 4.909414 2.648299 2.642111 5.265720 29 P 3.612418 1.467395 4.788529 3.383546 8.962791 30 P 4.088863 5.864256 1.472633 3.632906 4.239398 31 P 1.603830 3.455313 3.417540 1.468671 6.790804 32 H 13.131595 15.221663 9.475577 11.870435 6.453048 33 H 8.963372 10.778162 5.049466 8.338950 2.476645 34 H 4.664122 7.584451 3.600003 4.381081 3.362700 35 H 5.743237 8.006373 2.771917 4.769834 2.641419 36 H 6.463037 9.487640 5.058308 6.693996 2.070270 37 H 7.016810 9.968627 5.533618 6.512558 3.277600 38 H 8.246969 10.609102 5.184878 7.205018 2.631339 39 H 9.398376 12.074056 6.663998 9.072695 2.091060 40 H 14.343029 15.641813 9.781192 12.930226 7.753401 41 H 13.221404 14.426018 8.602926 11.937404 6.782118 42 H 7.782345 11.111130 7.022298 7.972609 3.794196 43 H 10.418198 12.957044 7.492497 9.535106 3.938873 44 H 4.890823 3.417246 4.958980 5.013272 8.822636 45 H 5.235536 2.709912 4.986095 3.861159 9.567711 46 H 5.434500 6.473408 2.745043 5.324416 4.953049 47 H 0.970842 4.149183 5.338372 2.666323 7.807252 26 27 28 29 30 26 O 0.000000 27 O 4.684877 0.000000 28 O 2.489150 2.481728 0.000000 29 P 6.224123 1.643431 4.073814 0.000000 30 P 1.600967 3.289613 1.635527 4.728136 0.000000 31 P 4.075855 1.618009 1.630857 2.911549 2.954208 32 H 8.923572 13.004932 10.964592 14.211234 9.904848 33 H 4.164810 8.221829 6.496320 9.497666 5.033390 34 H 2.075982 5.340068 2.900093 6.853131 2.956560 35 H 2.084153 5.704147 3.546950 7.069980 2.782922 36 H 2.586874 6.991292 4.584474 8.599830 4.169416 37 H 4.050884 7.822637 5.415436 9.280524 5.224831 38 H 4.340067 8.363668 6.170150 9.693844 5.359506 39 H 4.865320 9.536212 7.242950 11.036275 6.320255 40 H 9.858959 13.432402 11.916557 14.391474 10.452428 41 H 8.690632 12.162693 10.754334 13.115645 9.215449 42 H 4.859042 8.858731 6.383335 10.441415 6.314393 43 H 6.367530 10.666292 8.392041 12.039449 7.578064 44 H 6.206994 2.574228 4.642211 2.177012 4.760165 45 H 7.108967 3.326075 5.263524 2.158125 5.534361 46 H 2.911400 3.952209 3.354298 5.107644 2.145871 47 H 5.275413 3.320321 3.033423 4.296916 4.651427 31 32 33 34 35 31 P 0.000000 32 H 12.141700 0.000000 33 H 7.948819 6.436022 0.000000 34 H 4.134175 8.630888 5.415886 0.000000 35 H 4.754081 7.433098 4.193231 1.790038 0.000000 36 H 6.121728 7.994586 4.354862 2.513925 3.063842 37 H 6.550034 6.819771 5.597813 2.523109 2.828315 38 H 7.358500 4.906048 4.111820 3.739941 2.662405 39 H 8.759620 5.303338 3.335300 4.967786 4.420335 40 H 13.073775 4.491093 6.197493 10.441635 8.835397 41 H 11.946696 5.271979 4.866614 9.558656 7.944433 42 H 7.674244 7.655452 6.199646 3.710050 4.498737 43 H 9.651464 3.213968 5.044948 5.774883 4.974710 44 H 4.178010 14.318018 8.904180 7.430430 7.448881 45 H 4.138116 14.045396 9.845223 7.650146 7.450044 46 H 4.428157 10.676792 4.824005 4.848354 4.444318 47 H 2.144939 13.142446 9.401102 4.683333 5.885399 36 37 38 39 40 36 H 0.000000 37 H 2.839923 0.000000 38 H 3.759503 2.404185 0.000000 39 H 3.178571 3.810925 3.045726 0.000000 40 H 9.779385 9.552618 7.207439 7.233431 0.000000 41 H 8.841937 9.032872 6.738008 6.570517 1.748291 42 H 2.554579 2.250623 4.040644 3.639655 10.520590 43 H 5.025828 3.748995 2.378516 2.822663 6.597038 44 H 8.646798 9.877096 10.024372 10.891835 13.966909 45 H 9.586765 9.844418 9.876008 11.623229 13.959887 46 H 5.207345 6.901544 6.654476 6.943122 10.417788 47 H 6.635501 6.849691 8.254164 9.562416 14.623350 41 42 43 44 45 41 H 0.000000 42 H 9.962051 0.000000 43 H 6.560029 4.455265 0.000000 44 H 12.520810 10.834789 12.274143 0.000000 45 H 12.782616 11.357713 12.245111 3.410407 0.000000 46 H 8.940756 7.675145 8.649901 4.169385 5.964824 47 H 13.591704 7.649803 10.381924 5.776136 5.709422 46 47 46 H 0.000000 47 H 6.213278 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.981898 -0.391444 -1.444447 2 6 0 3.712116 -1.303348 1.293381 3 6 0 0.076779 1.475319 0.094111 4 6 0 5.448579 -1.832142 0.196633 5 6 0 6.570468 -2.419619 -0.426115 6 6 0 5.212983 -0.486415 -0.098618 7 6 0 1.312372 2.045503 0.766966 8 6 0 2.190229 2.928294 -0.161633 9 6 0 3.322847 1.963079 -0.556242 10 6 0 3.477767 1.171761 0.759787 11 7 0 6.908789 -3.710918 -0.227804 12 7 0 7.330787 -1.667542 -1.246704 13 7 0 5.950180 0.281865 -0.920578 14 7 0 4.501800 -2.326978 1.071614 15 7 0 4.081657 -0.152937 0.614294 16 8 0 2.764190 4.007243 0.555008 17 8 0 4.437412 2.645013 -1.020018 18 8 0 -6.758587 -2.061541 1.059390 19 8 0 -5.562921 -2.325171 -1.207449 20 8 0 -2.430877 -0.771390 2.015270 21 8 0 -5.201776 2.116081 -0.069489 22 8 0 -7.532041 -0.601803 -0.926304 23 8 0 -1.611590 -1.149771 -0.456378 24 8 0 -4.236522 0.667491 -2.022512 25 8 0 2.149021 0.960658 1.209835 26 8 0 -0.682931 0.755370 1.094059 27 8 0 -5.154307 -0.356976 0.246973 28 8 0 -3.040488 0.941400 0.317409 29 15 0 -6.395589 -1.285668 -0.298567 30 15 0 -1.890371 -0.181921 0.617958 31 15 0 -4.402547 0.819230 -0.571166 32 1 0 7.623287 0.173933 -2.115117 33 1 0 2.837965 -1.308019 1.925538 34 1 0 -0.546548 2.285622 -0.302160 35 1 0 0.349245 0.792175 -0.716175 36 1 0 1.009061 2.633981 1.641689 37 1 0 1.647777 3.282725 -1.048354 38 1 0 2.907783 1.249845 -1.293082 39 1 0 4.061459 1.762424 1.478694 40 1 0 7.714717 -4.087769 -0.701096 41 1 0 6.352158 -4.296027 0.374350 42 1 0 2.101942 4.710197 0.631337 43 1 0 5.163397 1.982150 -1.110684 44 1 0 -5.981684 -2.452688 1.491999 45 1 0 -6.123532 -2.699152 -1.906532 46 1 0 -1.967783 -1.598130 2.228275 47 1 0 -5.179004 2.810941 -0.747120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2544523 0.0437127 0.0398465 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3902.2896754395 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65320624 A.U. after 16 cycles Convg = 0.4025D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001651150 RMS 0.000537531 Step number 11 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 6.21D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00136 0.00248 0.00647 0.01010 0.01330 Eigenvalues --- 0.01640 0.01945 0.02100 0.02183 0.02235 Eigenvalues --- 0.02248 0.02308 0.02322 0.02371 0.02382 Eigenvalues --- 0.02400 0.02826 0.02877 0.02902 0.03075 Eigenvalues --- 0.03814 0.04210 0.04706 0.05132 0.05280 Eigenvalues --- 0.05348 0.05358 0.05399 0.05412 0.05468 Eigenvalues --- 0.05482 0.05488 0.05496 0.05505 0.05540 Eigenvalues --- 0.05685 0.06032 0.06093 0.06158 0.07333 Eigenvalues --- 0.07738 0.09555 0.10490 0.11597 0.13625 Eigenvalues --- 0.13769 0.13805 0.13876 0.13931 0.14223 Eigenvalues --- 0.14317 0.14718 0.15183 0.15989 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16008 Eigenvalues --- 0.16025 0.16337 0.16636 0.16892 0.17041 Eigenvalues --- 0.17432 0.17909 0.18849 0.20166 0.21177 Eigenvalues --- 0.21393 0.21443 0.21636 0.21680 0.22012 Eigenvalues --- 0.22070 0.23626 0.23670 0.24471 0.24619 Eigenvalues --- 0.24957 0.25002 0.25004 0.25091 0.25850 Eigenvalues --- 0.26243 0.27363 0.28415 0.29454 0.33859 Eigenvalues --- 0.34027 0.34163 0.34186 0.34247 0.34279 Eigenvalues --- 0.38224 0.38601 0.39303 0.39865 0.41133 Eigenvalues --- 0.41816 0.43271 0.44014 0.44350 0.46014 Eigenvalues --- 0.47795 0.50224 0.51054 0.51140 0.51682 Eigenvalues --- 0.51931 0.53207 0.54125 0.55385 0.56775 Eigenvalues --- 0.59379 0.61320 0.62263 0.64626 0.73533 Eigenvalues --- 0.76821 0.76870 0.77456 0.80155 0.92495 Eigenvalues --- 0.93853 0.94796 0.96358 0.97617 0.98885 Eigenvalues --- 0.99008 0.99223 0.99548 0.99965 1.01513 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.410 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.23388407 RMS(Int)= 0.00661281 Iteration 2 RMS(Cart)= 0.01673765 RMS(Int)= 0.00026648 Iteration 3 RMS(Cart)= 0.00006957 RMS(Int)= 0.00026475 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026475 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52775 -0.00002 0.00000 0.00006 0.00006 2.52781 R2 2.52985 0.00014 0.00000 0.00016 0.00016 2.53001 R3 2.05349 0.00058 0.00000 0.00052 0.00052 2.05401 R4 2.47879 -0.00019 0.00000 -0.00078 -0.00079 2.47800 R5 2.61928 0.00053 0.00000 0.00080 0.00082 2.62010 R6 2.03861 0.00064 0.00000 0.00105 0.00105 2.03967 R7 2.86874 0.00031 0.00000 0.00407 0.00407 2.87281 R8 2.73546 0.00001 0.00000 0.00020 0.00020 2.73566 R9 2.07195 0.00007 0.00000 0.00041 0.00041 2.07237 R10 2.06792 -0.00007 0.00000 -0.00109 -0.00109 2.06683 R11 2.66684 0.00007 0.00000 -0.00007 -0.00007 2.66678 R12 2.64133 -0.00029 0.00000 0.00026 0.00025 2.64158 R13 2.60949 0.00099 0.00000 0.00040 0.00037 2.60986 R14 2.55025 0.00057 0.00000 0.00047 0.00047 2.55072 R15 2.54733 0.00026 0.00000 0.00023 0.00023 2.54756 R16 2.54190 0.00014 0.00000 0.00104 0.00104 2.54294 R17 2.60436 0.00080 0.00000 0.00156 0.00158 2.60594 R18 2.93501 -0.00100 0.00000 -0.01131 -0.01172 2.92329 R19 2.72081 0.00023 0.00000 0.00479 0.00449 2.72531 R20 2.07306 -0.00008 0.00000 -0.00126 -0.00126 2.07180 R21 2.90931 0.00069 0.00000 -0.00828 -0.00823 2.90108 R22 2.67724 0.00000 0.00000 0.00314 0.00314 2.68038 R23 2.07539 0.00007 0.00000 -0.00074 -0.00074 2.07465 R24 2.91662 0.00165 0.00000 0.00371 0.00414 2.92076 R25 2.62010 0.00075 0.00000 -0.00032 -0.00032 2.61978 R26 2.09062 -0.00022 0.00000 0.00090 0.00090 2.09151 R27 2.76487 -0.00033 0.00000 0.00053 0.00053 2.76540 R28 2.68093 -0.00107 0.00000 0.00325 0.00347 2.68440 R29 2.07561 0.00007 0.00000 -0.00208 -0.00208 2.07353 R30 1.90435 0.00060 0.00000 -0.00010 -0.00010 1.90426 R31 1.90364 0.00062 0.00000 -0.00006 -0.00006 1.90358 R32 1.83074 0.00016 0.00000 0.00005 0.00005 1.83079 R33 1.86563 -0.00043 0.00000 -0.00013 -0.00013 1.86550 R34 3.03405 -0.00117 0.00000 -0.00543 -0.00543 3.02863 R35 1.83578 0.00078 0.00000 -0.00112 -0.00112 1.83466 R36 3.04707 -0.00156 0.00000 -0.00620 -0.00620 3.04087 R37 1.83495 0.00117 0.00000 -0.00078 -0.00078 1.83417 R38 3.04246 -0.00148 0.00000 -0.00568 -0.00568 3.03678 R39 1.83540 0.00118 0.00000 -0.00063 -0.00063 1.83476 R40 3.03080 -0.00060 0.00000 -0.00465 -0.00465 3.02615 R41 1.83462 0.00119 0.00000 -0.00053 -0.00053 1.83409 R42 2.77298 0.00059 0.00000 0.00045 0.00045 2.77342 R43 2.78287 0.00041 0.00000 0.00021 0.00021 2.78309 R44 2.77539 0.00049 0.00000 0.00077 0.00077 2.77616 R45 3.02539 -0.00039 0.00000 -0.00488 -0.00488 3.02051 R46 3.10563 0.00012 0.00000 0.00080 0.00080 3.10643 R47 3.05759 0.00128 0.00000 0.00040 0.00040 3.05799 R48 3.09070 -0.00062 0.00000 -0.00244 -0.00244 3.08826 R49 3.08187 -0.00162 0.00000 -0.00593 -0.00593 3.07595 A1 2.24333 -0.00037 0.00000 -0.00103 -0.00104 2.24229 A2 2.01933 0.00013 0.00000 0.00021 0.00021 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-0.96059 D14 -1.00957 0.00000 0.00000 -0.03327 -0.03376 -1.04333 D15 -3.08485 -0.00011 0.00000 -0.03110 -0.03058 -3.11543 D16 1.12830 0.00004 0.00000 -0.02151 -0.02156 1.10675 D17 1.11388 -0.00005 0.00000 -0.03108 -0.03156 1.08232 D18 -0.96139 -0.00016 0.00000 -0.02891 -0.02838 -0.98977 D19 -3.03143 -0.00002 0.00000 -0.01932 -0.01936 -3.05079 D20 -2.94218 0.00015 0.00000 0.02896 0.02896 -2.91323 D21 1.25608 0.00014 0.00000 0.02794 0.02794 1.28402 D22 -0.83057 0.00021 0.00000 0.02938 0.02938 -0.80119 D23 -3.14010 0.00006 0.00000 0.00068 0.00069 -3.13941 D24 0.00154 0.00012 0.00000 0.00088 0.00089 0.00243 D25 0.00467 -0.00012 0.00000 0.00008 0.00011 0.00478 D26 -3.13688 -0.00006 0.00000 0.00028 0.00032 -3.13656 D27 0.00742 -0.00035 0.00000 -0.00907 -0.00909 -0.00167 D28 3.13849 -0.00025 0.00000 -0.00203 -0.00202 3.13647 D29 -3.13668 -0.00021 0.00000 -0.00860 -0.00864 3.13786 D30 -0.00562 -0.00011 0.00000 -0.00155 -0.00157 -0.00718 D31 -3.14077 -0.00022 0.00000 -0.00411 -0.00411 3.13831 D32 0.00389 -0.00039 0.00000 -0.00469 -0.00466 -0.00077 D33 3.13252 0.00003 0.00000 -0.00362 -0.00361 3.12891 D34 0.00946 0.00007 0.00000 0.00561 0.00561 0.01508 D35 -0.00911 -0.00004 0.00000 -0.00382 -0.00382 -0.01293 D36 -3.13217 0.00001 0.00000 0.00541 0.00541 -3.12676 D37 -0.00827 0.00018 0.00000 0.00537 0.00538 -0.00289 D38 3.13337 0.00024 0.00000 0.00556 0.00558 3.13895 D39 -0.00831 0.00024 0.00000 0.00950 0.00953 0.00121 D40 -3.13686 0.00011 0.00000 0.00078 0.00077 -3.13609 D41 0.00489 0.00055 0.00000 0.00685 0.00683 0.01172 D42 3.03184 0.00034 0.00000 -0.02485 -0.02508 3.00676 D43 3.13553 0.00066 0.00000 0.01414 0.01418 -3.13347 D44 -0.12071 0.00045 0.00000 -0.01755 -0.01773 -0.13844 D45 -1.75437 0.00025 0.00000 0.08940 0.08935 -1.66502 D46 2.52147 -0.00039 0.00000 0.09544 0.09553 2.61700 D47 0.32800 0.00001 0.00000 0.09375 0.09362 0.42162 D48 0.34609 0.00074 0.00000 0.09582 0.09586 0.44195 D49 -1.66126 0.00009 0.00000 0.10185 0.10204 -1.55922 D50 2.42846 0.00049 0.00000 0.10017 0.10013 2.52859 D51 2.38992 0.00040 0.00000 0.08841 0.08819 2.47810 D52 0.38257 -0.00024 0.00000 0.09444 0.09437 0.47694 D53 -1.81090 0.00015 0.00000 0.09275 0.09245 -1.71844 D54 2.26286 -0.00069 0.00000 -0.10863 -0.10858 2.15428 D55 0.10630 -0.00047 0.00000 -0.10833 -0.10842 -0.00213 D56 -1.94351 -0.00061 0.00000 -0.11620 -0.11605 -2.05956 D57 -0.62117 -0.00024 0.00000 -0.04957 -0.04936 -0.67053 D58 -2.79898 -0.00010 0.00000 -0.05201 -0.05192 -2.85091 D59 1.30619 0.00053 0.00000 -0.04572 -0.04573 1.26046 D60 1.42484 -0.00031 0.00000 -0.05585 -0.05579 1.36905 D61 -0.75298 -0.00017 0.00000 -0.05830 -0.05835 -0.81133 D62 -2.93099 0.00046 0.00000 -0.05200 -0.05216 -2.98315 D63 -2.72479 -0.00010 0.00000 -0.05147 -0.05120 -2.77600 D64 1.38058 0.00004 0.00000 -0.05392 -0.05377 1.32681 D65 -0.79743 0.00067 0.00000 -0.04762 -0.04758 -0.84501 D66 -1.41837 0.00051 0.00000 -0.00163 -0.00229 -1.42066 D67 2.92054 0.00005 0.00000 0.00623 0.00690 2.92744 D68 0.78962 0.00004 0.00000 -0.00012 -0.00014 0.78948 D69 2.74169 0.00043 0.00000 -0.00823 -0.00840 2.73329 D70 0.71072 -0.00014 0.00000 -0.01470 -0.01504 0.69568 D71 -1.38278 0.00009 0.00000 -0.00600 -0.00609 -1.38887 D72 -1.43163 0.00127 0.00000 -0.00101 -0.00105 -1.43268 D73 2.82058 0.00070 0.00000 -0.00748 -0.00769 2.81289 D74 0.72709 0.00094 0.00000 0.00122 0.00126 0.72835 D75 0.79487 0.00040 0.00000 -0.00637 -0.00630 0.78857 D76 -1.23610 -0.00017 0.00000 -0.01284 -0.01294 -1.24904 D77 2.95359 0.00006 0.00000 -0.00414 -0.00399 2.94960 D78 2.98288 0.00125 0.00000 0.11128 0.11107 3.09395 D79 0.98151 0.00147 0.00000 0.11133 0.11155 1.09306 D80 -1.18124 0.00133 0.00000 0.10942 0.10942 -1.07182 D81 -2.45940 0.00035 0.00000 -0.10044 -0.10027 -2.55967 D82 0.81932 0.00066 0.00000 -0.06358 -0.06342 0.75590 D83 -0.44670 0.00060 0.00000 -0.09279 -0.09297 -0.53967 D84 2.83202 0.00091 0.00000 -0.05593 -0.05612 2.77590 D85 1.66333 -0.00006 0.00000 -0.10631 -0.10629 1.55704 D86 -1.34114 0.00025 0.00000 -0.06945 -0.06944 -1.41058 D87 -0.51950 0.00024 0.00000 0.07800 0.07828 -0.44122 D88 -2.64980 0.00009 0.00000 0.07632 0.07640 -2.57340 D89 1.54922 0.00085 0.00000 0.08213 0.08208 1.63130 D90 0.92496 0.00020 0.00000 0.01606 0.01606 0.94102 D91 -3.06905 0.00000 0.00000 0.01282 0.01282 -3.05622 D92 -0.86669 -0.00011 0.00000 0.01107 0.01107 -0.85562 D93 1.78651 0.00080 0.00000 0.07155 0.07156 1.85807 D94 -0.47265 0.00116 0.00000 0.07501 0.07501 -0.39764 D95 -2.70377 0.00103 0.00000 0.07383 0.07383 -2.62993 D96 0.68876 -0.00016 0.00000 -0.01514 -0.01514 0.67363 D97 -1.57287 -0.00004 0.00000 -0.01462 -0.01462 -1.58749 D98 2.90947 -0.00037 0.00000 -0.01839 -0.01839 2.89108 D99 -0.38856 0.00105 0.00000 0.07634 0.07633 -0.31222 D100 -2.66207 0.00112 0.00000 0.07852 0.07852 -2.58356 D101 1.83725 0.00083 0.00000 0.07278 0.07279 1.91003 D102 3.13741 -0.00054 0.00000 -0.05558 -0.05558 3.08183 D103 0.87778 -0.00054 0.00000 -0.05662 -0.05662 0.82116 D104 -1.35136 -0.00064 0.00000 -0.05691 -0.05691 -1.40827 D105 -3.01224 0.00068 0.00000 0.07150 0.07151 -2.94073 D106 1.37800 0.00064 0.00000 0.07187 0.07186 1.44986 D107 -0.84982 0.00044 0.00000 0.07017 0.07017 -0.77965 D108 1.65552 0.00010 0.00000 0.03222 0.03221 1.68773 D109 -0.59803 0.00005 0.00000 0.03425 0.03425 -0.56378 D110 -2.82905 0.00009 0.00000 0.03267 0.03268 -2.79637 D111 -1.64172 -0.00077 0.00000 -0.04923 -0.04923 -1.69095 D112 0.58319 -0.00078 0.00000 -0.05035 -0.05035 0.53284 D113 2.81858 -0.00061 0.00000 -0.04966 -0.04966 2.76892 D114 2.86987 -0.00039 0.00000 -0.03371 -0.03371 2.83615 D115 -1.18955 -0.00055 0.00000 -0.03943 -0.03943 -1.22898 D116 1.06043 -0.00065 0.00000 -0.04018 -0.04017 1.02025 Item Value Threshold Converged? Maximum Force 0.001651 0.002500 YES RMS Force 0.000538 0.001667 YES Maximum Displacement 1.081472 0.010000 NO RMS Displacement 0.240715 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362238 0.000000 3 C 7.128380 4.715116 0.000000 4 C 2.669090 2.119789 6.197610 0.000000 5 C 2.306329 3.516342 7.447793 1.411197 0.000000 6 C 2.226875 2.203655 5.368526 1.397865 2.385260 7 C 6.512495 4.162965 1.520225 5.677069 6.970637 8 C 5.944811 4.733322 2.573084 5.772139 6.906471 9 C 4.414566 3.795017 3.278178 4.416585 5.452575 10 C 4.439350 2.535835 3.445362 3.638488 4.890150 11 N 3.536389 4.278829 8.454596 2.416571 1.349784 12 N 1.337660 4.436333 7.841551 2.378340 1.348110 13 N 1.338824 3.525442 5.907014 2.442369 2.814098 14 N 4.029670 1.311300 5.865401 1.381079 2.555126 15 N 3.567845 1.386497 4.276620 2.205998 3.524480 16 O 6.439893 5.380119 3.743090 6.406651 7.518354 17 O 3.985818 4.639755 4.587016 4.753828 5.533177 18 O 13.527406 10.340099 7.787479 11.832885 12.885735 19 O 11.902634 9.351184 6.806816 10.515629 11.426345 20 O 9.687176 6.027504 3.871834 7.849389 9.112823 21 O 12.292671 9.586555 5.389083 11.186371 12.387347 22 O 13.861358 11.248578 7.873047 12.598100 13.611964 23 O 8.224572 5.508043 3.145012 6.814670 7.894363 24 O 10.861191 8.770966 4.833167 9.995349 11.020298 25 O 5.674906 2.769734 2.421221 4.444972 5.803488 26 O 7.954561 4.805009 1.447650 6.568962 7.884694 27 O 11.782319 8.810518 5.543118 10.340819 11.467153 28 O 9.997157 7.114484 3.209558 8.736066 9.959535 29 P 12.825948 10.007476 6.997102 11.392953 12.420617 30 P 8.774740 5.649506 2.623940 7.283143 8.508091 31 P 11.124584 8.503449 4.585364 9.979921 11.118652 32 H 1.086933 5.395796 7.763804 3.755773 3.269496 33 H 5.420963 1.079345 4.386095 3.174557 4.549100 34 H 7.890982 5.784763 1.096648 7.188945 8.398277 35 H 6.497099 4.432512 1.093719 5.653788 6.809630 36 H 7.406730 4.806804 2.142935 6.481545 7.814740 37 H 6.441496 5.594241 2.667210 6.502946 7.556606 38 H 4.311445 3.778675 3.038138 4.263934 5.238788 39 H 4.726165 3.042579 4.234928 4.062911 5.252827 40 H 3.841291 5.265706 9.336039 3.320657 2.041674 41 H 4.352975 4.091256 8.427576 2.628943 2.051520 42 H 7.380539 6.200969 3.909178 7.332734 8.465404 43 H 3.010099 4.352708 5.149219 4.063467 4.685736 44 H 12.956263 9.622318 7.413172 11.141818 12.201776 45 H 12.396020 10.077397 7.550511 11.117761 11.954307 46 H 9.356202 5.553863 4.251741 7.343861 8.573936 47 H 12.463197 10.029257 5.609363 11.550569 12.725874 6 7 8 9 10 6 C 0.000000 7 C 4.701482 0.000000 8 C 4.543896 1.546941 0.000000 9 C 3.114707 2.394314 1.535184 0.000000 10 C 2.555983 2.342600 2.356881 1.545602 0.000000 11 N 3.645741 8.063468 8.138398 6.722885 6.050488 12 N 2.684788 7.313446 6.962042 5.436417 5.200046 13 N 1.345663 5.201929 4.635013 3.109459 3.134258 14 N 2.294853 5.418442 5.875991 4.755035 3.655252 15 N 1.379007 3.526964 3.688061 2.534782 1.463384 16 O 5.143807 2.443675 1.418398 2.389007 2.882966 17 O 3.356351 3.649308 2.425536 1.386330 2.504911 18 O 11.767262 9.118306 10.356540 10.861745 10.674509 19 O 10.408906 8.268368 9.278643 9.577588 9.627179 20 O 7.656606 4.833882 6.288847 6.756125 6.244556 21 O 10.590481 6.647380 7.573807 8.575805 8.802188 22 O 12.306191 9.331690 10.301914 10.934178 11.107268 23 O 6.538961 4.476392 5.534074 5.678841 5.608217 24 O 9.439160 6.322513 7.025662 7.678864 8.128123 25 O 3.632679 1.442171 2.389006 2.353197 1.420523 26 O 5.990711 2.397758 3.809062 4.430721 4.156426 27 O 10.037765 6.930440 8.072317 8.708001 8.692586 28 O 8.201671 4.548757 5.673852 6.469384 6.518064 29 P 11.190968 8.432721 9.517730 10.049169 10.074651 30 P 6.895523 3.898983 5.179245 5.654658 5.460190 31 P 9.472693 6.010579 6.969112 7.739288 7.951647 32 H 3.213543 7.138067 6.368660 4.878023 5.159228 33 H 3.226658 3.892803 4.782073 4.164543 2.800662 34 H 6.276131 2.161255 2.828070 3.838932 4.290564 35 H 4.872296 2.170909 2.858483 3.096337 3.417911 36 H 5.545752 1.096348 2.179886 3.281504 3.051133 37 H 5.260164 2.217990 1.097855 2.188462 3.332687 38 H 3.086058 2.683834 2.143105 1.106781 2.138835 39 H 3.010682 2.891662 2.747580 2.179785 1.097266 40 H 4.426838 8.955531 8.937191 7.477725 6.913594 41 H 4.003286 8.089347 8.351138 7.024034 6.186750 42 H 6.084776 2.778940 1.954750 3.229503 3.755920 43 H 2.690084 4.286476 3.261841 1.914666 2.686078 44 H 11.145735 8.680042 9.982646 10.416639 10.114698 45 H 11.020759 9.033493 9.958994 10.217291 10.350764 46 H 7.311807 5.093475 6.554637 6.819710 6.158330 47 H 10.863676 6.844206 7.598191 8.659177 9.042709 11 12 13 14 15 11 N 0.000000 12 N 2.322353 0.000000 13 N 4.163114 2.410438 0.000000 14 N 3.063441 3.717032 3.588417 0.000000 15 N 4.622129 4.041635 2.459365 2.262382 0.000000 16 O 8.771137 7.513349 5.140247 6.533706 4.321882 17 O 6.872934 5.202655 2.806774 5.402417 3.261709 18 O 13.254435 13.693011 12.645604 10.972209 10.804951 19 O 11.838839 12.086689 11.132446 9.881802 9.649504 20 O 9.670159 9.954885 8.644307 6.913954 6.487918 21 O 13.181827 12.890067 11.168482 10.604966 9.511140 22 O 14.148918 14.207489 12.959188 11.966008 11.416220 23 O 8.532645 8.536706 7.309000 6.232060 5.673669 24 O 11.791444 11.413554 9.894109 9.610518 8.605254 25 O 6.826219 6.307861 4.407486 4.057748 2.313587 26 O 8.733414 8.490567 6.771559 5.938252 4.775802 27 O 12.049774 12.137396 10.795784 9.620073 9.031200 28 O 10.739621 10.527119 8.880888 8.122608 7.105008 29 P 12.902878 13.097287 11.936803 10.686467 10.284868 30 P 9.214665 9.179492 7.711977 6.587508 5.808089 31 P 11.858895 11.640595 10.077744 9.421105 8.478485 32 H 4.378473 2.057255 2.059423 5.115623 4.486780 33 H 5.192831 5.512415 4.508180 2.130156 2.144178 34 H 9.444497 8.693814 6.666833 6.931995 5.247659 35 H 7.800337 7.166095 5.368154 5.435907 3.962668 36 H 8.878539 8.201505 6.079966 6.108490 4.300994 37 H 8.800897 7.511651 5.199493 6.681852 4.535255 38 H 6.461825 5.245217 3.123146 4.618870 2.646125 39 H 6.403869 5.511691 3.464875 4.099612 2.100337 40 H 1.007690 2.510899 4.716772 4.068034 5.515436 41 H 1.007333 3.239597 4.772540 2.786993 4.729257 42 H 9.710896 8.465998 6.084742 7.396989 5.211494 43 H 6.034822 4.253212 1.892576 4.903017 2.980371 44 H 12.525696 13.067174 12.087719 10.221588 10.174436 45 H 12.342799 12.566660 11.685018 10.550099 10.339775 46 H 9.026757 9.503439 8.387758 6.320858 6.192743 47 H 13.582726 13.136821 11.335531 11.067534 9.828348 16 17 18 19 20 16 O 0.000000 17 O 2.702379 0.000000 18 O 11.431859 12.194336 0.000000 19 O 10.532250 10.818439 2.569893 0.000000 20 O 7.223217 8.141676 4.744702 4.774806 0.000000 21 O 8.438033 9.764233 4.563423 4.645516 4.487402 22 O 11.413473 12.156098 2.579970 2.628512 5.940429 23 O 6.811031 6.980246 5.373525 4.023904 2.629831 24 O 8.193462 8.802633 4.803177 3.422255 4.692396 25 O 3.106032 3.617954 9.426343 8.580130 4.903396 26 O 4.789142 5.796039 6.759262 6.137298 2.492664 27 O 9.143536 10.009902 2.476956 2.483945 3.309181 28 O 6.683200 7.760745 4.862808 4.387923 2.481877 29 P 10.655222 11.325757 1.602680 1.609160 4.678078 30 P 6.284985 7.015640 5.264050 4.558825 1.606993 31 P 8.029392 8.968953 4.049865 3.439532 3.635716 32 H 6.786794 4.177575 14.317096 12.600296 10.553055 33 H 5.404314 5.189371 9.653908 8.895164 5.208765 34 H 3.894591 5.002732 7.760325 6.791536 4.296815 35 H 4.213583 4.381419 7.824146 6.521584 4.172817 36 H 2.506575 4.391311 9.208648 8.643816 4.863199 37 H 2.086114 2.845914 10.233126 9.027786 6.528149 38 H 3.323745 2.082593 10.255913 8.787492 6.412866 39 H 2.702195 2.686397 11.507960 10.596392 6.951080 40 H 9.556488 7.503033 14.075349 12.575405 10.612589 41 H 9.007610 7.341666 12.789951 11.507053 9.247598 42 H 0.968813 3.553142 11.377554 10.585965 7.316447 43 H 3.607168 0.987181 12.537835 11.076695 8.497816 44 H 11.049245 11.769963 0.970862 2.737919 4.105362 45 H 11.243927 11.411134 3.123784 0.970599 5.733108 46 H 7.505669 8.199542 5.057150 5.008726 0.970915 47 H 8.434485 9.765852 5.352456 5.195777 5.294403 21 22 23 24 25 21 O 0.000000 22 O 3.687713 0.000000 23 O 4.846611 5.800777 0.000000 24 O 2.611733 3.566856 3.569332 0.000000 25 O 7.588758 9.953341 4.607720 7.142393 0.000000 26 O 4.867145 7.222989 2.622943 4.695114 2.833734 27 O 2.497585 2.662035 3.605742 2.651593 7.457695 28 O 2.483899 4.875914 2.645816 2.639693 5.277316 29 P 3.619477 1.467632 4.653135 3.340127 8.897770 30 P 4.075695 5.803121 1.472745 3.640792 4.219817 31 P 1.601369 3.400698 3.392327 1.469080 6.788048 32 H 12.896088 14.502525 8.979852 11.395192 6.449108 33 H 8.973412 10.698427 5.109773 8.396409 2.500671 34 H 4.775797 7.530883 3.580118 4.332764 3.374042 35 H 5.803734 7.859555 2.731414 4.738620 2.669767 36 H 6.530490 9.482042 5.044483 6.639854 2.065264 37 H 7.180521 9.910016 5.523978 6.497322 3.296590 38 H 8.194485 10.267111 4.963084 7.009520 2.651128 39 H 9.500878 11.988325 6.587864 9.027754 2.083023 40 H 14.051652 14.925489 9.370817 12.563598 7.755833 41 H 12.976310 13.848314 8.296462 11.680615 6.786777 42 H 8.082860 11.245022 7.051283 8.053143 3.727036 43 H 10.399664 12.587502 7.222967 9.290114 3.967989 44 H 4.852147 3.415621 4.931411 5.034096 8.862685 45 H 5.253391 2.691544 4.775634 3.831107 9.365077 46 H 5.402201 6.494722 2.741429 5.365088 4.886057 47 H 0.970559 4.072649 5.357343 2.646006 7.908902 26 27 28 29 30 26 O 0.000000 27 O 4.684232 0.000000 28 O 2.490476 2.484355 0.000000 29 P 6.202677 1.643851 4.064123 0.000000 30 P 1.598386 3.265355 1.634236 4.689384 0.000000 31 P 4.064194 1.618219 1.627720 2.893764 2.946233 32 H 8.710867 12.502737 10.679973 13.533133 9.547768 33 H 4.189941 8.179040 6.513870 9.427235 5.042372 34 H 2.076815 5.372946 2.965104 6.833256 2.969973 35 H 2.082508 5.656540 3.579839 6.956175 2.769851 36 H 2.589351 7.033611 4.611476 8.614779 4.172005 37 H 4.060487 7.863665 5.498961 9.253637 5.244959 38 H 4.213041 8.145151 6.058792 9.382882 5.186013 39 H 4.879580 9.523450 7.282685 10.961588 6.295674 40 H 9.668292 12.899876 11.629403 13.698849 10.118854 41 H 8.538204 11.720490 10.521554 12.550700 8.945875 42 H 4.911556 9.038633 6.555922 10.576747 6.389275 43 H 6.276636 10.446657 8.298130 11.700682 7.407602 44 H 6.293991 2.571774 4.684459 2.176750 4.813692 45 H 6.985760 3.312928 5.209979 2.154543 5.429555 46 H 2.915580 3.958181 3.347771 5.135182 2.144399 47 H 5.322348 3.305323 3.059150 4.255385 4.675522 31 32 33 34 35 31 P 0.000000 32 H 11.753006 0.000000 33 H 7.963722 6.438036 0.000000 34 H 4.165433 8.428924 5.471999 0.000000 35 H 4.752843 7.124447 4.289286 1.789299 0.000000 36 H 6.132625 8.032559 4.365492 2.503460 3.062901 37 H 6.611071 6.752817 5.666113 2.540353 2.854146 38 H 7.205657 4.801728 4.194633 3.627244 2.502939 39 H 8.772221 5.383883 3.257695 4.993625 4.385505 40 H 12.700847 4.492124 6.195897 10.299055 8.638876 41 H 11.652928 5.272325 4.863471 9.460583 7.816988 42 H 7.848652 7.695874 6.120315 3.817116 4.535501 43 H 9.494206 3.204957 5.076920 5.682844 4.793578 44 H 4.184641 13.788305 8.908611 7.513624 7.444935 45 H 4.117698 13.051276 9.683403 7.490694 7.192514 46 H 4.434026 10.274883 4.720926 4.860769 4.404450 47 H 2.140740 12.996548 9.482411 4.843154 6.007767 36 37 38 39 40 36 H 0.000000 37 H 2.811476 0.000000 38 H 3.736617 2.419616 0.000000 39 H 3.282382 3.809571 3.053005 0.000000 40 H 9.795367 9.555917 7.196939 7.245176 0.000000 41 H 8.850667 9.058075 6.757527 6.555231 1.748420 42 H 2.558372 2.254634 4.045101 3.592966 10.505708 43 H 5.097954 3.711968 2.322625 2.903514 6.609183 44 H 8.777991 9.954264 9.831603 10.933202 13.359400 45 H 9.456344 9.643085 9.373998 11.347468 13.031187 46 H 5.217115 6.895812 6.449138 6.875627 9.967476 47 H 6.744669 7.081162 8.283214 9.732317 14.430440 41 42 43 44 45 41 H 0.000000 42 H 9.924175 0.000000 43 H 6.577994 4.498540 0.000000 44 H 12.019823 11.053463 12.073580 0.000000 45 H 12.039416 11.299286 11.645992 3.448929 0.000000 46 H 8.537503 7.711253 8.451278 4.290720 5.947030 47 H 13.442002 8.016132 10.443031 5.713772 5.689587 46 47 46 H 0.000000 47 H 6.210113 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.588458 -0.781755 -1.685923 2 6 0 3.666204 -1.092313 1.537912 3 6 0 0.116888 1.640139 0.065369 4 6 0 5.211186 -1.880390 0.319112 5 6 0 6.211528 -2.620803 -0.346154 6 6 0 5.002860 -0.575215 -0.136022 7 6 0 1.349597 2.263532 0.700111 8 6 0 2.248704 3.035404 -0.294297 9 6 0 3.294929 1.975061 -0.665614 10 6 0 3.483898 1.297915 0.710849 11 7 0 6.509411 -3.892561 -0.005837 12 7 0 6.893393 -2.041306 -1.354443 13 7 0 5.669219 0.024017 -1.139863 14 7 0 4.365768 -2.188162 1.366931 15 7 0 3.990431 -0.073861 0.654732 16 8 0 2.920912 4.102803 0.354278 17 8 0 4.416976 2.533162 -1.258443 18 8 0 -6.599385 -2.195436 0.973593 19 8 0 -5.184755 -2.450316 -1.156714 20 8 0 -2.306082 -0.549861 2.144843 21 8 0 -5.255818 2.052175 -0.015074 22 8 0 -7.261179 -0.839072 -1.118906 23 8 0 -1.518463 -1.018454 -0.320129 24 8 0 -4.165562 0.712709 -1.974238 25 8 0 2.178412 1.228079 1.266468 26 8 0 -0.641599 0.993962 1.115532 27 8 0 -5.025711 -0.419069 0.264102 28 8 0 -3.020850 1.043406 0.381234 29 15 0 -6.152521 -1.436901 -0.365631 30 15 0 -1.817037 -0.011189 0.711980 31 15 0 -4.357450 0.827400 -0.522267 32 1 0 7.167215 -0.355411 -2.501210 33 1 0 2.885747 -0.950502 2.269870 34 1 0 -0.508858 2.415595 -0.392612 35 1 0 0.391905 0.898414 -0.689899 36 1 0 1.032834 2.928887 1.511864 37 1 0 1.702922 3.385803 -1.180089 38 1 0 2.793443 1.229923 -1.312333 39 1 0 4.146843 1.905510 1.339596 40 1 0 7.224430 -4.385235 -0.517168 41 1 0 6.005248 -4.351693 0.735606 42 1 0 2.313273 4.854695 0.417785 43 1 0 5.045289 1.788859 -1.418951 44 1 0 -5.849602 -2.519508 1.498354 45 1 0 -5.635586 -2.824872 -1.930357 46 1 0 -1.816562 -1.353395 2.384383 47 1 0 -5.331658 2.724239 -0.711180 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2325283 0.0464374 0.0418703 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3924.6265707592 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65432760 A.U. after 13 cycles Convg = 0.8286D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002524113 RMS 0.000517120 Step number 12 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 5.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00228 0.00267 0.00478 0.01013 0.01318 Eigenvalues --- 0.01651 0.01980 0.02086 0.02161 0.02224 Eigenvalues --- 0.02241 0.02251 0.02308 0.02339 0.02380 Eigenvalues --- 0.02389 0.02629 0.02877 0.02886 0.03066 Eigenvalues --- 0.03766 0.04192 0.04559 0.05135 0.05272 Eigenvalues --- 0.05325 0.05350 0.05379 0.05415 0.05440 Eigenvalues --- 0.05482 0.05484 0.05496 0.05513 0.05582 Eigenvalues --- 0.05670 0.05979 0.06075 0.06144 0.07371 Eigenvalues --- 0.07739 0.09291 0.10376 0.11596 0.13624 Eigenvalues --- 0.13749 0.13772 0.13805 0.13913 0.14247 Eigenvalues --- 0.14343 0.14722 0.15204 0.15983 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16010 Eigenvalues --- 0.16024 0.16265 0.16608 0.16856 0.16885 Eigenvalues --- 0.17448 0.17914 0.18692 0.20206 0.21201 Eigenvalues --- 0.21409 0.21442 0.21652 0.21682 0.22008 Eigenvalues --- 0.22069 0.23584 0.23648 0.24373 0.24813 Eigenvalues --- 0.24953 0.25002 0.25014 0.25156 0.25801 Eigenvalues --- 0.26004 0.27295 0.28348 0.28943 0.33861 Eigenvalues --- 0.34030 0.34164 0.34186 0.34269 0.34290 Eigenvalues --- 0.38305 0.38636 0.39327 0.39928 0.41220 Eigenvalues --- 0.41789 0.43270 0.44010 0.44317 0.46336 Eigenvalues --- 0.48116 0.50227 0.51053 0.51137 0.51673 Eigenvalues --- 0.51945 0.53206 0.54175 0.55415 0.56624 Eigenvalues --- 0.59744 0.61320 0.62220 0.64600 0.74179 Eigenvalues --- 0.76822 0.76863 0.77452 0.79572 0.92522 Eigenvalues --- 0.93652 0.94597 0.96275 0.97599 0.98868 Eigenvalues --- 0.99004 0.99205 0.99536 0.99971 1.01387 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.570 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.51657 -0.51657 Cosine: 0.570 > 0.500 Length: 1.746 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.19565817 RMS(Int)= 0.00367898 Iteration 2 RMS(Cart)= 0.01030209 RMS(Int)= 0.00037976 Iteration 3 RMS(Cart)= 0.00002159 RMS(Int)= 0.00037958 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037958 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52781 -0.00007 0.00003 -0.00067 -0.00064 2.52717 R2 2.53001 -0.00009 0.00008 0.00050 0.00059 2.53060 R3 2.05401 0.00038 0.00027 0.00134 0.00161 2.05562 R4 2.47800 -0.00005 -0.00041 -0.00060 -0.00101 2.47699 R5 2.62010 0.00026 0.00043 0.00077 0.00121 2.62131 R6 2.03967 0.00046 0.00054 0.00172 0.00226 2.04193 R7 2.87281 0.00018 0.00210 0.00298 0.00508 2.87789 R8 2.73566 -0.00006 0.00010 -0.00043 -0.00032 2.73534 R9 2.07237 -0.00004 0.00021 0.00004 0.00025 2.07262 R10 2.06683 0.00015 -0.00057 0.00005 -0.00051 2.06632 R11 2.66678 0.00001 -0.00004 0.00034 0.00030 2.66708 R12 2.64158 -0.00024 0.00013 -0.00031 -0.00019 2.64139 R13 2.60986 0.00097 0.00019 0.00203 0.00220 2.61206 R14 2.55072 0.00042 0.00024 0.00100 0.00124 2.55197 R15 2.54756 -0.00014 0.00012 -0.00015 -0.00003 2.54753 R16 2.54294 -0.00014 0.00054 0.00098 0.00152 2.54445 R17 2.60594 0.00062 0.00082 0.00338 0.00421 2.61015 R18 2.92329 -0.00010 -0.00605 -0.00334 -0.00943 2.91386 R19 2.72531 -0.00011 0.00232 0.00052 0.00262 2.72793 R20 2.07180 0.00016 -0.00065 0.00004 -0.00061 2.07118 R21 2.90108 0.00087 -0.00425 0.00316 -0.00094 2.90013 R22 2.68038 -0.00053 0.00162 -0.00080 0.00083 2.68121 R23 2.07465 0.00027 -0.00038 0.00066 0.00028 2.07492 R24 2.92076 -0.00003 0.00214 0.00348 0.00580 2.92656 R25 2.61978 0.00094 -0.00016 0.00244 0.00228 2.62206 R26 2.09151 -0.00094 0.00046 -0.00357 -0.00311 2.08841 R27 2.76540 -0.00022 0.00027 0.00111 0.00138 2.76678 R28 2.68440 -0.00045 0.00179 -0.00109 0.00061 2.68501 R29 2.07353 0.00013 -0.00107 -0.00068 -0.00176 2.07177 R30 1.90426 0.00064 -0.00005 0.00110 0.00106 1.90531 R31 1.90358 0.00063 -0.00003 0.00106 0.00103 1.90462 R32 1.83079 0.00009 0.00003 0.00029 0.00032 1.83111 R33 1.86550 -0.00045 -0.00007 -0.00100 -0.00106 1.86444 R34 3.02863 0.00073 -0.00280 -0.00184 -0.00464 3.02398 R35 1.83466 0.00127 -0.00058 0.00130 0.00072 1.83538 R36 3.04087 0.00022 -0.00320 -0.00274 -0.00595 3.03493 R37 1.83417 0.00146 -0.00040 0.00183 0.00143 1.83560 R38 3.03678 0.00012 -0.00294 -0.00269 -0.00563 3.03115 R39 1.83476 0.00139 -0.00033 0.00181 0.00148 1.83625 R40 3.02615 0.00112 -0.00240 -0.00084 -0.00324 3.02291 R41 1.83409 0.00145 -0.00028 0.00195 0.00168 1.83577 R42 2.77342 0.00061 0.00023 0.00080 0.00103 2.77445 R43 2.78309 0.00054 0.00011 0.00067 0.00078 2.78386 R44 2.77616 0.00057 0.00040 0.00089 0.00129 2.77745 R45 3.02051 0.00111 -0.00252 -0.00078 -0.00330 3.01721 R46 3.10643 0.00125 0.00041 0.00123 0.00164 3.10807 R47 3.05799 0.00247 0.00020 0.00317 0.00337 3.06136 R48 3.08826 0.00041 -0.00126 -0.00119 -0.00245 3.08581 R49 3.07595 -0.00018 -0.00306 -0.00341 -0.00647 3.06948 A1 2.24229 0.00016 -0.00054 -0.00007 -0.00065 2.24164 A2 2.01954 -0.00009 0.00011 -0.00063 -0.00057 2.01897 A3 2.02134 -0.00007 0.00042 0.00081 0.00119 2.02252 A4 1.98892 -0.00017 0.00095 0.00056 0.00150 1.99043 A5 2.19442 0.00006 0.00030 0.00041 0.00070 2.19512 A6 2.09966 0.00010 -0.00130 -0.00102 -0.00234 2.09732 A7 1.88074 -0.00001 -0.00152 -0.00062 -0.00214 1.87860 A8 1.92526 -0.00020 0.00097 -0.00097 -0.00001 1.92525 A9 1.94177 0.00033 0.00139 0.00483 0.00621 1.94799 A10 1.89612 -0.00004 0.00041 -0.00273 -0.00232 1.89380 A11 1.90708 0.00004 -0.00094 0.00181 0.00088 1.90795 A12 1.91201 -0.00012 -0.00036 -0.00242 -0.00279 1.90922 A13 2.02866 -0.00019 0.00026 -0.00020 0.00005 2.02871 A14 2.31131 0.00031 -0.00058 0.00098 0.00041 2.31172 A15 1.94322 -0.00011 0.00032 -0.00077 -0.00046 1.94275 A16 2.13166 0.00011 -0.00052 -0.00000 -0.00052 2.13115 A17 2.07783 -0.00003 0.00049 0.00090 0.00137 2.07921 A18 2.07369 -0.00008 0.00003 -0.00090 -0.00087 2.07282 A19 2.19551 0.00042 -0.00111 -0.00072 -0.00186 2.19366 A20 1.83606 -0.00002 0.00005 0.00057 0.00063 1.83669 A21 2.25161 -0.00041 0.00109 0.00014 0.00122 2.25282 A22 1.99051 -0.00017 -0.00058 -0.00339 -0.00321 1.98731 A23 1.91299 -0.00003 0.00507 0.00252 0.00820 1.92119 A24 1.90046 0.00022 -0.00335 -0.00278 -0.00650 1.89396 A25 1.85112 0.00008 -0.00380 0.00408 -0.00133 1.84979 A26 1.91885 -0.00009 0.00711 0.00373 0.01102 1.92987 A27 1.88705 -0.00002 -0.00467 -0.00411 -0.00830 1.87875 A28 1.77925 -0.00029 -0.00305 0.00765 0.00311 1.78236 A29 1.93586 -0.00012 -0.00134 0.00105 -0.00006 1.93579 A30 1.97030 0.00028 0.00111 -0.00542 -0.00374 1.96656 A31 1.88325 0.00033 -0.00091 0.00298 0.00243 1.88568 A32 1.94345 -0.00003 0.00296 -0.00172 0.00179 1.94525 A33 1.94373 -0.00018 0.00089 -0.00331 -0.00273 1.94100 A34 1.74215 0.00001 -0.00326 0.01462 0.00995 1.75211 A35 1.95730 0.00081 0.00455 0.00837 0.01370 1.97100 A36 1.87292 0.00007 -0.00073 0.00291 0.00228 1.87521 A37 2.04682 -0.00089 0.00090 -0.01701 -0.01556 2.03126 A38 1.85544 0.00036 0.00311 0.00631 0.00938 1.86483 A39 1.96913 -0.00028 -0.00450 -0.01116 -0.01597 1.95317 A40 2.00298 -0.00102 -0.00113 -0.00612 -0.00681 1.99617 A41 1.83124 0.00001 0.00253 0.01448 0.01543 1.84667 A42 1.91939 0.00044 0.00321 -0.00130 0.00215 1.92154 A43 1.86191 0.00098 0.00195 0.01078 0.01351 1.87543 A44 1.90913 -0.00013 -0.00040 -0.00645 -0.00713 1.90200 A45 1.93729 -0.00026 -0.00653 -0.01079 -0.01702 1.92028 A46 2.08209 -0.00002 0.00001 0.00001 -0.00000 2.08209 A47 2.09967 0.00000 -0.00031 -0.00043 -0.00076 2.09891 A48 2.10108 0.00002 0.00020 0.00032 0.00050 2.10159 A49 2.06553 0.00001 -0.00020 -0.00047 -0.00067 2.06486 A50 1.95654 -0.00037 0.00113 0.00057 0.00170 1.95824 A51 1.81240 0.00014 -0.00052 0.00067 0.00012 1.81252 A52 1.84408 0.00015 -0.00085 -0.00114 -0.00206 1.84202 A53 2.19346 0.00128 -0.00607 0.00101 -0.00513 2.18832 A54 2.23562 -0.00142 0.00495 0.00101 0.00583 2.24145 A55 1.89312 -0.00043 0.00069 -0.00309 -0.00240 1.89072 A56 1.85578 -0.00144 -0.00565 -0.01612 -0.02178 1.83400 A57 1.97612 0.00023 0.00219 0.00255 0.00474 1.98085 A58 1.93429 0.00007 -0.00024 -0.00029 -0.00053 1.93376 A59 1.92193 0.00026 0.00112 0.00227 0.00340 1.92533 A60 1.92440 -0.00000 -0.00134 -0.00191 -0.00325 1.92115 A61 1.91692 0.00027 0.00258 0.00854 0.00724 1.92416 A62 2.07470 0.00084 0.00075 0.00500 0.00575 2.08046 A63 2.18199 0.00252 -0.01274 0.00425 -0.00849 2.17350 A64 2.25438 0.00213 -0.00294 0.00886 0.00592 2.26030 A65 1.85502 -0.00006 -0.00083 -0.00137 -0.00221 1.85282 A66 1.99441 0.00005 -0.00050 -0.00054 -0.00105 1.99336 A67 1.73561 -0.00002 0.00051 0.00048 0.00100 1.73660 A68 2.04713 -0.00010 -0.00043 -0.00116 -0.00159 2.04553 A69 1.73759 0.00024 0.00243 0.00384 0.00628 1.74387 A70 2.05129 -0.00008 -0.00081 -0.00068 -0.00149 2.04979 A71 2.04576 0.00019 0.00071 0.00232 0.00302 2.04878 A72 1.78183 0.00008 0.00001 0.00042 0.00043 1.78227 A73 1.74426 -0.00004 -0.00119 -0.00044 -0.00163 1.74263 A74 2.04648 -0.00006 -0.00059 -0.00084 -0.00143 2.04505 A75 2.03628 -0.00010 -0.00093 -0.00188 -0.00280 2.03348 A76 1.75890 -0.00009 0.00215 0.00047 0.00262 1.76152 A77 2.03311 0.00012 -0.00171 -0.00071 -0.00243 2.03068 A78 1.77577 0.00013 0.00287 0.00316 0.00603 1.78181 A79 1.75520 -0.00017 -0.00096 -0.00209 -0.00308 1.75212 A80 2.06473 -0.00017 -0.00176 -0.00191 -0.00367 2.06106 A81 2.03948 -0.00014 -0.00002 -0.00172 -0.00175 2.03773 A82 1.74324 0.00027 0.00241 0.00420 0.00660 1.74984 D1 0.00270 -0.00023 -0.00258 -0.00970 -0.01228 -0.00958 D2 3.13708 0.00024 -0.00352 0.00997 0.00643 -3.13968 D3 -0.00174 0.00021 -0.00118 0.00831 0.00711 0.00537 D4 -3.13611 -0.00027 -0.00024 -0.01137 -0.01163 3.13545 D5 0.00884 0.00037 0.00488 0.00456 0.00944 0.01828 D6 3.12987 0.00006 0.00113 0.00170 0.00276 3.13263 D7 -0.01353 -0.00049 -0.00553 -0.00796 -0.01348 -0.02701 D8 -3.01316 -0.00043 0.00950 -0.01419 -0.00486 -3.01802 D9 -3.13579 -0.00020 -0.00202 -0.00529 -0.00725 3.14015 D10 0.14776 -0.00014 0.01302 -0.01152 0.00137 0.14914 D11 -3.11067 0.00022 -0.01758 0.03475 0.01663 -3.09404 D12 1.10042 0.00024 -0.01594 0.02999 0.01465 1.11507 D13 -0.96059 0.00015 -0.01128 0.03512 0.02379 -0.93681 D14 -1.04333 0.00005 -0.01744 0.03054 0.01256 -1.03078 D15 -3.11543 0.00007 -0.01580 0.02577 0.01057 -3.10485 D16 1.10675 -0.00002 -0.01114 0.03091 0.01971 1.12646 D17 1.08232 -0.00001 -0.01630 0.03007 0.01323 1.09555 D18 -0.98977 0.00001 -0.01466 0.02530 0.01124 -0.97853 D19 -3.05079 -0.00008 -0.01000 0.03044 0.02038 -3.03040 D20 -2.91323 -0.00004 0.01496 0.01698 0.03194 -2.88129 D21 1.28402 0.00023 0.01443 0.02002 0.03445 1.31847 D22 -0.80119 0.00037 0.01518 0.02350 0.03868 -0.76250 D23 -3.13941 -0.00002 0.00036 -0.00262 -0.00226 3.14152 D24 0.00243 0.00009 0.00046 0.00283 0.00330 0.00573 D25 0.00478 -0.00013 0.00006 -0.00855 -0.00848 -0.00370 D26 -3.13656 -0.00003 0.00016 -0.00311 -0.00292 -3.13948 D27 -0.00167 -0.00011 -0.00470 -0.00408 -0.00879 -0.01046 D28 3.13647 -0.00026 -0.00104 -0.01003 -0.01107 3.12540 D29 3.13786 -0.00002 -0.00446 0.00063 -0.00386 3.13400 D30 -0.00718 -0.00017 -0.00081 -0.00532 -0.00614 -0.01332 D31 3.13831 -0.00001 -0.00212 0.00634 0.00422 -3.14065 D32 -0.00077 -0.00012 -0.00241 0.00062 -0.00177 -0.00254 D33 3.12891 0.00005 -0.00187 0.00136 -0.00050 3.12841 D34 0.01508 0.00008 0.00290 0.00587 0.00877 0.02385 D35 -0.01293 -0.00006 -0.00197 -0.00407 -0.00604 -0.01898 D36 -3.12676 -0.00003 0.00279 0.00044 0.00323 -3.12353 D37 -0.00289 0.00006 0.00278 0.00320 0.00600 0.00311 D38 3.13895 0.00016 0.00288 0.00846 0.01137 -3.13287 D39 0.00121 -0.00003 0.00492 -0.00098 0.00397 0.00518 D40 -3.13609 0.00016 0.00040 0.00642 0.00680 -3.12929 D41 0.01172 0.00037 0.00353 0.00755 0.01107 0.02279 D42 3.00676 0.00061 -0.01296 0.01397 0.00086 3.00762 D43 -3.13347 0.00022 0.00733 0.00133 0.00867 -3.12480 D44 -0.13844 0.00045 -0.00916 0.00775 -0.00153 -0.13997 D45 -1.66502 0.00016 0.04616 -0.00655 0.03946 -1.62556 D46 2.61700 -0.00002 0.04935 -0.01436 0.03509 2.65209 D47 0.42162 0.00009 0.04836 -0.00658 0.04165 0.46327 D48 0.44195 0.00008 0.04952 -0.00262 0.04685 0.48880 D49 -1.55922 -0.00010 0.05271 -0.01043 0.04248 -1.51674 D50 2.52859 0.00001 0.05172 -0.00265 0.04904 2.57763 D51 2.47810 0.00006 0.04555 -0.00333 0.04189 2.51999 D52 0.47694 -0.00012 0.04875 -0.01113 0.03752 0.51445 D53 -1.71844 -0.00001 0.04776 -0.00335 0.04408 -1.67436 D54 2.15428 -0.00046 -0.05609 -0.04081 -0.09696 2.05732 D55 -0.00213 -0.00029 -0.05601 -0.04069 -0.09703 -0.09916 D56 -2.05956 -0.00022 -0.05995 -0.04512 -0.10502 -2.16458 D57 -0.67053 0.00008 -0.02550 0.03995 0.01496 -0.65557 D58 -2.85091 0.00072 -0.02682 0.04699 0.02037 -2.83054 D59 1.26046 0.00050 -0.02362 0.05354 0.02994 1.29040 D60 1.36905 -0.00006 -0.02882 0.04592 0.01733 1.38639 D61 -0.81133 0.00059 -0.03014 0.05295 0.02274 -0.78858 D62 -2.98315 0.00037 -0.02694 0.05950 0.03232 -2.95083 D63 -2.77600 -0.00007 -0.02645 0.04271 0.01669 -2.75930 D64 1.32681 0.00058 -0.02778 0.04974 0.02210 1.34891 D65 -0.84501 0.00035 -0.02458 0.05629 0.03168 -0.81333 D66 -1.42066 0.00010 -0.00119 0.03233 0.03043 -1.39023 D67 2.92744 0.00032 0.00357 0.02122 0.02550 2.95295 D68 0.78948 0.00024 -0.00007 0.02345 0.02338 0.81286 D69 2.73329 0.00047 -0.00434 -0.04639 -0.05093 2.68235 D70 0.69568 -0.00019 -0.00777 -0.06575 -0.07395 0.62173 D71 -1.38887 -0.00011 -0.00314 -0.06057 -0.06372 -1.45258 D72 -1.43268 0.00102 -0.00054 -0.03444 -0.03511 -1.46779 D73 2.81289 0.00036 -0.00397 -0.05381 -0.05812 2.75477 D74 0.72835 0.00044 0.00065 -0.04863 -0.04789 0.68045 D75 0.78857 0.00028 -0.00326 -0.05702 -0.06022 0.72835 D76 -1.24904 -0.00038 -0.00669 -0.07639 -0.08324 -1.33228 D77 2.94960 -0.00031 -0.00206 -0.07121 -0.07301 2.87660 D78 3.09395 0.00031 0.05737 0.05379 0.11071 -3.07852 D79 1.09306 0.00029 0.05762 0.03987 0.09809 1.19116 D80 -1.07182 0.00079 0.05652 0.05562 0.11200 -0.95981 D81 -2.55967 0.00023 -0.05180 -0.00741 -0.05864 -2.61831 D82 0.75590 0.00010 -0.03276 -0.01487 -0.04707 0.70883 D83 -0.53967 0.00032 -0.04802 0.01414 -0.03446 -0.57412 D84 2.77590 0.00019 -0.02899 0.00667 -0.02289 2.75302 D85 1.55704 0.00051 -0.05491 0.00396 -0.05093 1.50611 D86 -1.41058 0.00038 -0.03587 -0.00350 -0.03936 -1.44994 D87 -0.44122 0.00021 0.04044 0.06701 0.10787 -0.33335 D88 -2.57340 0.00089 0.03947 0.06112 0.10050 -2.47290 D89 1.63130 0.00060 0.04240 0.06837 0.11050 1.74180 D90 0.94102 0.00007 0.00830 0.00551 0.01380 0.95482 D91 -3.05622 -0.00008 0.00662 0.00236 0.00899 -3.04724 D92 -0.85562 -0.00016 0.00572 0.00157 0.00728 -0.84834 D93 1.85807 0.00090 0.03696 0.04831 0.08528 1.94334 D94 -0.39764 0.00097 0.03875 0.05122 0.08997 -0.30768 D95 -2.62993 0.00095 0.03814 0.04979 0.08793 -2.54200 D96 0.67363 -0.00007 -0.00782 -0.00782 -0.01564 0.65799 D97 -1.58749 -0.00019 -0.00755 -0.00869 -0.01624 -1.60374 D98 2.89108 -0.00011 -0.00950 -0.00916 -0.01866 2.87242 D99 -0.31222 0.00098 0.03943 0.05124 0.09067 -0.22156 D100 -2.58356 0.00101 0.04056 0.05163 0.09218 -2.49137 D101 1.91003 0.00075 0.03760 0.04701 0.08462 1.99465 D102 3.08183 -0.00016 -0.02871 -0.02498 -0.05369 3.02815 D103 0.82116 -0.00044 -0.02925 -0.02781 -0.05706 0.76410 D104 -1.40827 -0.00020 -0.02940 -0.02521 -0.05461 -1.46288 D105 -2.94073 0.00002 0.03694 0.02580 0.06274 -2.87799 D106 1.44986 0.00003 0.03712 0.02622 0.06333 1.51320 D107 -0.77965 0.00002 0.03625 0.02510 0.06134 -0.71830 D108 1.68773 -0.00033 0.01664 0.00123 0.01785 1.70558 D109 -0.56378 -0.00048 0.01769 0.00080 0.01849 -0.54528 D110 -2.79637 -0.00041 0.01688 0.00083 0.01773 -2.77864 D111 -1.69095 -0.00068 -0.02543 -0.03497 -0.06041 -1.75136 D112 0.53284 -0.00052 -0.02601 -0.03350 -0.05950 0.47334 D113 2.76892 -0.00073 -0.02565 -0.03541 -0.06106 2.70786 D114 2.83615 -0.00025 -0.01742 -0.01837 -0.03579 2.80037 D115 -1.22898 -0.00032 -0.02037 -0.02196 -0.04233 -1.27131 D116 1.02025 -0.00041 -0.02075 -0.02218 -0.04293 0.97732 Item Value Threshold Converged? Maximum Force 0.002524 0.002500 NO RMS Force 0.000517 0.001667 YES Maximum Displacement 0.867590 0.010000 NO RMS Displacement 0.197910 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.364653 0.000000 3 C 6.962662 4.652138 0.000000 4 C 2.669878 2.120404 6.062504 0.000000 5 C 2.305566 3.517094 7.285270 1.411356 0.000000 6 C 2.229073 2.204212 5.238462 1.397762 2.385344 7 C 6.469066 4.160322 1.522916 5.646544 6.929922 8 C 5.923118 4.737369 2.568455 5.759863 6.887407 9 C 4.389615 3.805235 3.251450 4.409215 5.438542 10 C 4.450680 2.533708 3.412909 3.642529 4.895978 11 N 3.535978 4.279383 8.292619 2.416936 1.350443 12 N 1.337321 4.438328 7.665126 2.379425 1.348097 13 N 1.339137 3.527108 5.763127 2.441828 2.812474 14 N 4.031727 1.310764 5.764883 1.382245 2.556570 15 N 3.572258 1.387136 4.187461 2.208205 3.526899 16 O 6.501025 5.401293 3.748889 6.447918 7.567257 17 O 4.008394 4.641324 4.572711 4.764916 5.548611 18 O 13.065110 10.168168 7.804293 11.451221 12.387771 19 O 11.257387 9.040162 6.720436 9.972394 10.758477 20 O 9.456154 5.888399 3.867902 7.627905 8.852795 21 O 12.071752 9.495724 5.448906 10.983519 12.120950 22 O 13.274383 10.992180 7.798793 12.120713 13.011901 23 O 7.882712 5.335317 3.126822 6.507551 7.529268 24 O 10.486578 8.630646 4.788259 9.705411 10.653218 25 O 5.683720 2.792256 2.431548 4.459943 5.815990 26 O 7.817478 4.760830 1.447478 6.456848 7.745552 27 O 11.375189 8.626543 5.538778 9.988898 11.026487 28 O 9.776279 7.021961 3.248892 8.540109 9.711901 29 P 12.285691 9.767916 6.951460 10.942532 11.855498 30 P 8.529265 5.526443 2.626696 7.060780 8.241778 31 P 10.808076 8.371731 4.590463 9.712363 10.780047 32 H 1.087785 5.399268 7.590509 3.757415 3.269468 33 H 5.424483 1.080541 4.376515 3.176567 4.551305 34 H 7.699885 5.722234 1.096781 7.042150 8.215699 35 H 6.262710 4.326372 1.093447 5.453676 6.576066 36 H 7.417532 4.832239 2.140255 6.495037 7.822797 37 H 6.380748 5.592443 2.665526 6.467115 7.505614 38 H 4.187183 3.800798 3.019902 4.214014 5.161999 39 H 4.762331 3.014407 4.246302 4.065679 5.266421 40 H 3.840935 5.266862 9.161025 3.321594 2.042722 41 H 4.352815 4.090653 8.278716 2.628706 2.052129 42 H 7.435473 6.207270 3.914206 7.360706 8.502104 43 H 3.036655 4.374740 5.088155 4.090630 4.713158 44 H 12.547128 9.477666 7.457735 10.799001 11.750010 45 H 11.627890 9.706044 7.385355 10.490111 11.188173 46 H 9.112458 5.395161 4.242642 7.104348 8.297682 47 H 12.313164 10.003934 5.725711 11.416967 12.528758 6 7 8 9 10 6 C 0.000000 7 C 4.670573 0.000000 8 C 4.530843 1.541949 0.000000 9 C 3.100734 2.393050 1.534685 0.000000 10 C 2.562251 2.349945 2.368708 1.548671 0.000000 11 N 3.646221 8.024129 8.120743 6.712990 6.055464 12 N 2.686600 7.267295 6.939249 5.415493 5.209631 13 N 1.346466 5.165191 4.617299 3.083936 3.145325 14 N 2.295364 5.401283 5.871824 4.758707 3.655250 15 N 1.381232 3.510139 3.683660 2.532466 1.464117 16 O 5.188477 2.439784 1.418836 2.391044 2.909362 17 O 3.367415 3.650950 2.437170 1.387537 2.496672 18 O 11.450271 9.161131 10.368145 10.798804 10.614952 19 O 9.925496 8.187033 9.161014 9.378429 9.418838 20 O 7.467489 4.817659 6.270211 6.714021 6.175325 21 O 10.439700 6.715254 7.665342 8.621609 8.824302 22 O 11.883263 9.277099 10.214196 10.767622 10.950350 23 O 6.267233 4.457060 5.509346 5.619268 5.511900 24 O 9.173409 6.275811 6.967511 7.592294 8.037735 25 O 3.643929 1.443559 2.384839 2.369794 1.420847 26 O 5.887822 2.397953 3.802762 4.419645 4.140880 27 O 9.740015 6.941254 8.069576 8.641911 8.616384 28 O 8.041543 4.585160 5.716589 6.479060 6.508295 29 P 10.798659 8.404464 9.459981 9.915485 9.940715 30 P 6.701789 3.896484 5.174854 5.624357 5.404398 31 P 9.245364 6.019913 6.979402 7.707622 7.905747 32 H 3.216680 7.091280 6.344042 4.848387 5.172878 33 H 3.228122 3.909685 4.794950 4.183484 2.794427 34 H 6.135876 2.163715 2.818297 3.800155 4.262592 35 H 4.679667 2.177507 2.865286 3.065704 3.356909 36 H 5.562073 1.096023 2.183263 3.296556 3.093114 37 H 5.223019 2.211020 1.098002 2.189416 3.340954 38 H 3.013207 2.701758 2.143197 1.105138 2.147494 39 H 3.025324 2.939526 2.796673 2.183367 1.096336 40 H 4.427969 8.911563 8.916699 7.465160 6.920038 41 H 4.003071 8.054365 8.336053 7.018530 6.189240 42 H 6.118331 2.759676 1.953656 3.232224 3.773343 43 H 2.717388 4.279288 3.258853 1.900268 2.700527 44 H 10.868915 8.748521 10.022395 10.387447 10.083216 45 H 10.443034 8.873000 9.746369 9.919961 10.059562 46 H 7.107051 5.070814 6.525796 6.767164 6.072045 47 H 10.783446 6.971594 7.757916 8.775369 9.133618 11 12 13 14 15 11 N 0.000000 12 N 2.322312 0.000000 13 N 4.162138 2.410036 0.000000 14 N 3.064581 3.719179 3.589309 0.000000 15 N 4.624635 4.045640 2.462818 2.263582 0.000000 16 O 8.818215 7.571572 5.197510 6.562638 4.351174 17 O 6.888611 5.223354 2.826379 5.408701 3.263818 18 O 12.701520 13.160628 12.288391 10.672463 10.614967 19 O 11.126111 11.373247 10.599015 9.439006 9.307108 20 O 9.391436 9.691549 8.451693 6.717028 6.347347 21 O 12.877497 12.616700 11.010895 10.433579 9.429429 22 O 13.504438 13.557338 12.482711 11.585315 11.128561 23 O 8.152985 8.156394 7.021742 5.978948 5.481761 24 O 11.409462 11.006947 9.586827 9.391977 8.430058 25 O 6.840637 6.318209 4.415525 4.076607 2.326020 26 O 8.591539 8.340236 6.657429 5.856027 4.710341 27 O 11.569711 11.673128 10.471378 9.330914 8.835878 28 O 10.469605 10.269032 8.709758 7.961909 7.007483 29 P 12.292016 12.492277 11.500427 10.323490 10.020957 30 P 8.934302 8.903194 7.508397 6.402020 5.672710 31 P 11.493033 11.280228 9.827333 9.206148 8.333741 32 H 4.378480 2.057286 2.061144 5.118564 4.492136 33 H 5.194895 5.515658 4.510860 2.131079 2.144334 34 H 9.260833 8.491282 6.504604 6.826101 5.157902 35 H 7.568958 6.916600 5.161226 5.281268 3.825234 36 H 8.885286 8.208980 6.095402 6.125263 4.322939 37 H 8.752246 7.449876 5.148726 6.663899 4.518844 38 H 6.399156 5.137511 3.001279 4.614165 2.628374 39 H 6.411170 5.540555 3.500232 4.082575 2.095120 40 H 1.008248 2.510844 4.716154 4.069730 5.518609 41 H 1.007880 3.239884 4.771469 2.786944 4.730590 42 H 9.744466 8.515203 6.135134 7.410278 5.228046 43 H 6.062723 4.280559 1.922156 4.928503 3.002337 44 H 12.018157 12.588390 11.777306 9.952017 10.017088 45 H 11.538704 11.735594 11.038367 10.045310 9.917792 46 H 8.731378 9.226513 8.181731 6.102854 6.036051 47 H 13.346246 12.933333 11.249520 10.962728 9.815366 16 17 18 19 20 16 O 0.000000 17 O 2.710429 0.000000 18 O 11.491780 12.128288 0.000000 19 O 10.446788 10.611386 2.563288 0.000000 20 O 7.209910 8.101506 4.888974 4.864040 0.000000 21 O 8.564888 9.840844 4.534954 4.691629 4.465389 22 O 11.375645 11.990206 2.577451 2.624965 6.019299 23 O 6.790061 6.925992 5.302179 3.918746 2.630007 24 O 8.150878 8.730540 4.790756 3.487438 4.746622 25 O 3.076736 3.616041 9.461015 8.492117 4.875954 26 O 4.788175 5.789920 6.816051 6.105264 2.489425 27 O 9.179390 9.952844 2.476811 2.488805 3.376886 28 O 6.744086 7.787651 4.883086 4.399807 2.476909 29 P 10.641112 11.191996 1.600224 1.606014 4.773691 30 P 6.287919 6.992954 5.291100 4.543676 1.604015 31 P 8.065556 8.955576 4.041290 3.479117 3.664182 32 H 6.854038 4.203517 13.823958 11.919199 10.318140 33 H 5.410815 5.186829 9.602076 8.718862 5.127758 34 H 3.909160 4.981876 7.796812 6.725758 4.318705 35 H 4.222524 4.364564 7.771909 6.374937 4.151237 36 H 2.522654 4.411562 9.290315 8.594176 4.840404 37 H 2.084710 2.870107 10.234547 8.916145 6.520398 38 H 3.322555 2.071446 10.164846 8.568196 6.394789 39 H 2.779162 2.660273 11.507468 10.428414 6.911145 40 H 9.608010 7.521400 13.457521 11.795073 10.316258 41 H 9.047998 7.354727 12.263016 10.833651 8.973755 42 H 0.968981 3.574470 11.462948 10.533752 7.299241 43 H 3.640597 0.986619 12.373801 10.755016 8.416268 44 H 11.131558 11.736574 0.971240 2.740693 4.265199 45 H 11.064513 11.097712 3.153563 0.971357 5.806126 46 H 7.477027 8.142904 5.182014 5.076632 0.971700 47 H 8.630165 9.919258 5.272958 5.215081 5.300208 21 22 23 24 25 21 O 0.000000 22 O 3.704086 0.000000 23 O 4.828710 5.682352 0.000000 24 O 2.608863 3.484469 3.605692 0.000000 25 O 7.634334 9.895008 4.596198 7.119174 0.000000 26 O 4.866921 7.187594 2.620636 4.657401 2.851601 27 O 2.503767 2.662045 3.521597 2.650824 7.455782 28 O 2.476768 4.855449 2.642754 2.635880 5.305650 29 P 3.631677 1.468177 4.548721 3.322513 8.862185 30 P 4.063378 5.769992 1.473155 3.658947 4.218706 31 P 1.599655 3.369873 3.378625 1.469761 6.795253 32 H 12.665807 13.873916 8.628509 10.989280 6.456013 33 H 8.942685 10.567242 5.029609 8.345090 2.526296 34 H 4.876588 7.472916 3.569531 4.273566 3.382225 35 H 5.851214 7.726457 2.699154 4.703718 2.682338 36 H 6.591975 9.463486 5.018723 6.579906 2.060161 37 H 7.281550 9.812295 5.517471 6.437457 3.303255 38 H 8.221730 10.064171 4.920731 6.916105 2.719172 39 H 9.590373 11.895548 6.512249 8.980332 2.070631 40 H 13.714122 14.210753 8.965334 12.139582 7.769441 41 H 12.676508 13.242663 7.935909 11.329633 6.801921 42 H 8.228245 11.241563 7.037016 8.020130 3.680976 43 H 10.395625 12.308380 7.093660 9.128900 3.983835 44 H 4.820237 3.415675 4.885699 5.054503 8.922407 45 H 5.265952 2.672910 4.629718 3.817825 9.209032 46 H 5.374617 6.555208 2.741207 5.425582 4.851166 47 H 0.971448 4.005030 5.384247 2.628110 8.015337 26 27 28 29 30 26 O 0.000000 27 O 4.691032 0.000000 28 O 2.490830 2.489977 0.000000 29 P 6.194807 1.644717 4.063787 0.000000 30 P 1.596640 3.254861 1.632941 4.675808 0.000000 31 P 4.050713 1.620004 1.624297 2.889690 2.946097 32 H 8.566372 12.074957 10.449457 12.959557 9.294974 33 H 4.198859 8.094430 6.485272 9.309490 4.989889 34 H 2.075081 5.396196 3.031507 6.808390 2.988124 35 H 2.082782 5.603438 3.609049 6.850038 2.761514 36 H 2.572625 7.066136 4.635946 8.619781 4.159041 37 H 4.050949 7.861486 5.547794 9.191783 5.250628 38 H 4.222385 8.058985 6.067569 9.221336 5.172242 39 H 4.901825 9.504993 7.323828 10.884401 6.273553 40 H 9.513479 12.373090 11.333918 13.024569 9.818102 41 H 8.406870 11.259871 10.260733 11.971873 8.676962 42 H 4.896413 9.097363 6.621802 10.592743 6.391686 43 H 6.239184 10.298366 8.258629 11.460736 7.328467 44 H 6.377443 2.572255 4.718931 2.177895 4.862036 45 H 6.896578 3.296963 5.173009 2.151876 5.372613 46 H 2.922908 3.999057 3.343126 5.208396 2.144580 47 H 5.365583 3.287318 3.088571 4.214407 4.703948 31 32 33 34 35 31 P 0.000000 32 H 11.417816 0.000000 33 H 7.912236 6.442589 0.000000 34 H 4.188936 8.224542 5.465594 0.000000 35 H 4.745354 6.884127 4.251915 1.787423 0.000000 36 H 6.137918 8.042124 4.396133 2.507794 3.063217 37 H 6.625495 6.683300 5.683387 2.520726 2.881929 38 H 7.162748 4.659884 4.252724 3.576881 2.482284 39 H 8.780427 5.430647 3.212335 5.022373 4.355456 40 H 12.297720 4.491809 6.198518 10.097606 8.392482 41 H 11.304622 5.272725 4.864361 9.293259 7.603082 42 H 7.898781 7.760258 6.111050 3.840164 4.551955 43 H 9.397101 3.227150 5.096059 5.604854 4.706908 44 H 4.190907 13.353679 8.878645 7.577658 7.422727 45 H 4.104589 12.233792 9.460276 7.335782 6.964008 46 H 4.456455 10.028855 4.621689 4.874802 4.373975 47 H 2.137607 12.836692 9.512198 4.997914 6.119483 36 37 38 39 40 36 H 0.000000 37 H 2.796185 0.000000 38 H 3.758627 2.411858 0.000000 39 H 3.385978 3.854201 3.053477 0.000000 40 H 9.799898 9.500095 7.122069 7.258581 0.000000 41 H 8.856983 9.016654 6.714826 6.553025 1.749631 42 H 2.542498 2.257729 4.043861 3.666911 10.544559 43 H 5.125165 3.693513 2.251145 2.917419 6.637319 44 H 8.881304 9.986453 9.781658 10.954152 12.792451 45 H 9.333179 9.428992 9.051726 11.095590 12.149205 46 H 5.191095 6.881148 6.427995 6.806123 9.656417 47 H 6.859024 7.251219 8.375475 9.893393 14.160407 41 42 43 44 45 41 H 0.000000 42 H 9.949192 0.000000 43 H 6.605642 4.534943 0.000000 44 H 11.532343 11.156343 11.950139 0.000000 45 H 11.290229 11.155640 11.211102 3.491363 0.000000 46 H 8.245535 7.678609 8.356887 4.432880 6.009081 47 H 13.208739 8.230897 10.511858 5.649340 5.660188 46 47 46 H 0.000000 47 H 6.212907 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.262745 -1.110068 -1.780501 2 6 0 3.589103 -0.947883 1.665588 3 6 0 0.171563 1.743833 0.017114 4 6 0 4.967521 -1.944834 0.399822 5 6 0 5.848973 -2.811750 -0.280931 6 6 0 4.821339 -0.663748 -0.139796 7 6 0 1.399491 2.426744 0.604565 8 6 0 2.306988 3.092687 -0.449274 9 6 0 3.322701 1.981722 -0.748176 10 6 0 3.502093 1.379181 0.667149 11 7 0 6.078567 -4.075137 0.137202 12 7 0 6.489097 -2.365898 -1.380396 13 7 0 5.452901 -0.195012 -1.232676 14 7 0 4.187034 -2.106315 1.529142 15 7 0 3.907928 -0.027524 0.677946 16 8 0 3.009455 4.191704 0.109113 17 8 0 4.471447 2.452023 -1.368221 18 8 0 -6.467331 -2.256831 0.926379 19 8 0 -4.878084 -2.557380 -1.062191 20 8 0 -2.223800 -0.256448 2.302236 21 8 0 -5.270570 2.006958 -0.050185 22 8 0 -7.001809 -1.029491 -1.276170 23 8 0 -1.440088 -0.932356 -0.115590 24 8 0 -4.062858 0.710938 -1.965369 25 8 0 2.225854 1.459302 1.286505 26 8 0 -0.611206 1.225597 1.118883 27 8 0 -4.908030 -0.450611 0.262490 28 8 0 -2.996544 1.138518 0.406974 29 15 0 -5.938010 -1.545129 -0.405543 30 15 0 -1.759921 0.156763 0.823406 31 15 0 -4.294813 0.829186 -0.518851 32 1 0 6.799654 -0.795620 -2.672761 33 1 0 2.883793 -0.688707 2.442076 34 1 0 -0.440038 2.468598 -0.533876 35 1 0 0.447868 0.921553 -0.648573 36 1 0 1.067364 3.161815 1.346608 37 1 0 1.758791 3.389457 -1.353163 38 1 0 2.807916 1.217737 -1.358631 39 1 0 4.233035 1.965484 1.236293 40 1 0 6.708126 -4.661910 -0.388077 41 1 0 5.600349 -4.436789 0.947348 42 1 0 2.410058 4.952412 0.140277 43 1 0 5.008818 1.646635 -1.557956 44 1 0 -5.756396 -2.519633 1.533679 45 1 0 -5.221933 -2.925960 -1.892523 46 1 0 -1.722244 -1.029979 2.609309 47 1 0 -5.429261 2.621129 -0.785931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2152596 0.0491762 0.0437612 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3941.7575848495 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65507546 A.U. after 13 cycles Convg = 0.3534D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003256118 RMS 0.000679127 Step number 13 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 5.15D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00207 0.00257 0.00492 0.00999 0.01308 Eigenvalues --- 0.01654 0.01983 0.02009 0.02112 0.02193 Eigenvalues --- 0.02238 0.02286 0.02308 0.02347 0.02382 Eigenvalues --- 0.02429 0.02593 0.02877 0.02889 0.03056 Eigenvalues --- 0.03718 0.04195 0.04480 0.05145 0.05201 Eigenvalues --- 0.05298 0.05347 0.05380 0.05397 0.05419 Eigenvalues --- 0.05482 0.05496 0.05505 0.05518 0.05637 Eigenvalues --- 0.05657 0.05971 0.06075 0.06241 0.07334 Eigenvalues --- 0.07695 0.09242 0.10510 0.11608 0.13657 Eigenvalues --- 0.13764 0.13788 0.13845 0.13952 0.14272 Eigenvalues --- 0.14393 0.14721 0.15242 0.15987 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16024 0.16307 0.16575 0.16819 0.17107 Eigenvalues --- 0.17528 0.17992 0.19038 0.20347 0.21238 Eigenvalues --- 0.21425 0.21481 0.21680 0.21687 0.21998 Eigenvalues --- 0.22090 0.23517 0.23656 0.24121 0.24620 Eigenvalues --- 0.24958 0.25002 0.25018 0.25030 0.25777 Eigenvalues --- 0.26275 0.27356 0.28336 0.29287 0.33873 Eigenvalues --- 0.34030 0.34165 0.34187 0.34240 0.34282 Eigenvalues --- 0.38176 0.38710 0.39402 0.39925 0.41210 Eigenvalues --- 0.41834 0.43278 0.44020 0.44307 0.46359 Eigenvalues --- 0.47830 0.50244 0.51053 0.51137 0.51670 Eigenvalues --- 0.51890 0.53206 0.54242 0.55371 0.56616 Eigenvalues --- 0.59629 0.61320 0.62213 0.64633 0.74639 Eigenvalues --- 0.76825 0.76950 0.77449 0.79974 0.92457 Eigenvalues --- 0.93647 0.94499 0.96236 0.97743 0.98843 Eigenvalues --- 0.99003 0.99191 0.99540 0.99984 1.01300 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.849 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.17296 -0.17296 Cosine: 0.849 > 0.500 Length: 1.180 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.12671199 RMS(Int)= 0.00122254 Iteration 2 RMS(Cart)= 0.00399235 RMS(Int)= 0.00013774 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00013773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013773 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52717 0.00050 -0.00011 0.00015 0.00005 2.52722 R2 2.53060 -0.00058 0.00010 -0.00039 -0.00028 2.53032 R3 2.05562 -0.00020 0.00028 -0.00001 0.00027 2.05589 R4 2.47699 0.00012 -0.00018 -0.00025 -0.00042 2.47656 R5 2.62131 -0.00036 0.00021 -0.00058 -0.00036 2.62094 R6 2.04193 -0.00021 0.00039 0.00008 0.00047 2.04240 R7 2.87789 -0.00055 0.00088 -0.00013 0.00075 2.87865 R8 2.73534 -0.00011 -0.00006 0.00008 0.00002 2.73536 R9 2.07262 -0.00004 0.00004 -0.00012 -0.00007 2.07254 R10 2.06632 0.00024 -0.00009 0.00049 0.00040 2.06672 R11 2.66708 -0.00042 0.00005 -0.00069 -0.00065 2.66643 R12 2.64139 -0.00024 -0.00003 -0.00036 -0.00041 2.64098 R13 2.61206 0.00038 0.00038 0.00108 0.00146 2.61352 R14 2.55197 -0.00010 0.00022 0.00002 0.00024 2.55220 R15 2.54753 -0.00027 -0.00000 -0.00021 -0.00021 2.54732 R16 2.54445 -0.00081 0.00026 -0.00032 -0.00006 2.54440 R17 2.61015 -0.00139 0.00073 0.00015 0.00088 2.61103 R18 2.91386 0.00111 -0.00163 0.00160 -0.00008 2.91378 R19 2.72793 -0.00118 0.00045 -0.00206 -0.00171 2.72622 R20 2.07118 0.00007 -0.00011 -0.00012 -0.00023 2.07095 R21 2.90013 0.00004 -0.00016 -0.00031 -0.00040 2.89974 R22 2.68121 -0.00055 0.00014 -0.00152 -0.00137 2.67984 R23 2.07492 0.00035 0.00005 0.00106 0.00111 2.07603 R24 2.92656 -0.00187 0.00100 -0.00108 0.00002 2.92658 R25 2.62206 0.00198 0.00039 0.00534 0.00574 2.62780 R26 2.08841 -0.00053 -0.00054 -0.00266 -0.00320 2.08521 R27 2.76678 -0.00072 0.00024 0.00136 0.00160 2.76838 R28 2.68501 -0.00115 0.00011 -0.00348 -0.00339 2.68162 R29 2.07177 0.00051 -0.00030 0.00103 0.00073 2.07250 R30 1.90531 0.00011 0.00018 0.00035 0.00053 1.90585 R31 1.90462 0.00013 0.00018 0.00037 0.00054 1.90516 R32 1.83111 0.00001 0.00005 0.00020 0.00026 1.83136 R33 1.86444 -0.00042 -0.00018 -0.00027 -0.00045 1.86399 R34 3.02398 0.00216 -0.00080 0.00124 0.00043 3.02442 R35 1.83538 0.00084 0.00012 0.00132 0.00145 1.83682 R36 3.03493 0.00193 -0.00103 0.00087 -0.00016 3.03477 R37 1.83560 0.00068 0.00025 0.00148 0.00173 1.83732 R38 3.03115 0.00161 -0.00097 0.00054 -0.00043 3.03072 R39 1.83625 0.00051 0.00026 0.00124 0.00150 1.83774 R40 3.02291 0.00236 -0.00056 0.00221 0.00164 3.02456 R41 1.83577 0.00061 0.00029 0.00146 0.00175 1.83752 R42 2.77445 0.00024 0.00018 0.00040 0.00058 2.77503 R43 2.78386 0.00036 0.00013 0.00048 0.00061 2.78447 R44 2.77745 0.00028 0.00022 0.00056 0.00078 2.77823 R45 3.01721 0.00203 -0.00057 0.00175 0.00118 3.01839 R46 3.10807 0.00151 0.00028 0.00281 0.00309 3.11115 R47 3.06136 0.00189 0.00058 0.00389 0.00447 3.06583 R48 3.08581 0.00099 -0.00042 0.00084 0.00042 3.08623 R49 3.06948 0.00065 -0.00112 -0.00109 -0.00221 3.06727 A1 2.24164 0.00050 -0.00011 0.00076 0.00058 2.24222 A2 2.01897 -0.00008 -0.00010 0.00041 0.00021 2.01918 A3 2.02252 -0.00041 0.00021 -0.00092 -0.00081 2.02171 A4 1.99043 -0.00046 0.00026 -0.00011 0.00015 1.99058 A5 2.19512 0.00007 0.00012 -0.00015 -0.00003 2.19509 A6 2.09732 0.00039 -0.00040 0.00036 -0.00005 2.09727 A7 1.87860 0.00017 -0.00037 0.00030 -0.00007 1.87853 A8 1.92525 -0.00022 -0.00000 -0.00085 -0.00085 1.92440 A9 1.94799 -0.00003 0.00107 0.00153 0.00260 1.95059 A10 1.89380 0.00005 -0.00040 -0.00070 -0.00111 1.89270 A11 1.90795 -0.00003 0.00015 0.00052 0.00067 1.90862 A12 1.90922 0.00007 -0.00048 -0.00082 -0.00131 1.90792 A13 2.02871 -0.00028 0.00001 -0.00029 -0.00029 2.02842 A14 2.31172 0.00013 0.00007 -0.00017 -0.00009 2.31163 A15 1.94275 0.00016 -0.00008 0.00046 0.00038 1.94313 A16 2.13115 0.00020 -0.00009 0.00043 0.00034 2.13149 A17 2.07921 -0.00047 0.00024 -0.00068 -0.00044 2.07876 A18 2.07282 0.00026 -0.00015 0.00025 0.00010 2.07292 A19 2.19366 0.00133 -0.00032 0.00171 0.00138 2.19504 A20 1.83669 -0.00029 0.00011 -0.00078 -0.00067 1.83602 A21 2.25282 -0.00104 0.00021 -0.00090 -0.00069 2.25213 A22 1.98731 0.00001 -0.00055 0.00027 -0.00000 1.98730 A23 1.92119 -0.00027 0.00142 0.00124 0.00290 1.92409 A24 1.89396 0.00048 -0.00112 0.00337 0.00210 1.89606 A25 1.84979 0.00023 -0.00023 -0.00217 -0.00303 1.84676 A26 1.92987 -0.00041 0.00191 -0.00024 0.00174 1.93160 A27 1.87875 -0.00006 -0.00144 -0.00278 -0.00405 1.87469 A28 1.78236 -0.00109 0.00054 -0.00910 -0.00910 1.77326 A29 1.93579 0.00060 -0.00001 0.00633 0.00637 1.94217 A30 1.96656 0.00038 -0.00065 0.00011 -0.00036 1.96620 A31 1.88568 0.00006 0.00042 -0.00064 -0.00005 1.88562 A32 1.94525 0.00009 0.00031 -0.00169 -0.00121 1.94403 A33 1.94100 -0.00011 -0.00047 0.00396 0.00337 1.94437 A34 1.75211 0.00010 0.00172 -0.00094 0.00034 1.75245 A35 1.97100 0.00012 0.00237 0.00380 0.00638 1.97738 A36 1.87521 0.00015 0.00039 0.00044 0.00087 1.87607 A37 2.03126 -0.00074 -0.00269 -0.00966 -0.01213 2.01913 A38 1.86483 0.00005 0.00162 0.00605 0.00765 1.87247 A39 1.95317 0.00034 -0.00276 0.00081 -0.00204 1.95113 A40 1.99617 -0.00212 -0.00118 -0.00921 -0.01024 1.98593 A41 1.84667 0.00058 0.00267 0.00407 0.00621 1.85288 A42 1.92154 0.00009 0.00037 0.00045 0.00090 1.92243 A43 1.87543 0.00037 0.00234 0.00184 0.00446 1.87989 A44 1.90200 0.00076 -0.00123 0.00219 0.00085 1.90285 A45 1.92028 0.00037 -0.00294 0.00095 -0.00190 1.91838 A46 2.08209 -0.00004 -0.00000 -0.00023 -0.00024 2.08184 A47 2.09891 0.00007 -0.00013 0.00010 -0.00004 2.09887 A48 2.10159 -0.00004 0.00009 -0.00010 -0.00002 2.10156 A49 2.06486 0.00013 -0.00012 0.00040 0.00030 2.06517 A50 1.95824 -0.00121 0.00029 -0.00187 -0.00156 1.95668 A51 1.81252 -0.00029 0.00002 -0.00036 -0.00034 1.81218 A52 1.84202 0.00088 -0.00036 0.00095 0.00057 1.84259 A53 2.18832 0.00241 -0.00089 0.00499 0.00407 2.19240 A54 2.24145 -0.00326 0.00101 -0.00386 -0.00289 2.23856 A55 1.89072 -0.00026 -0.00042 -0.00275 -0.00317 1.88756 A56 1.83400 0.00118 -0.00377 0.00156 -0.00221 1.83179 A57 1.98085 0.00017 0.00082 0.00073 0.00155 1.98240 A58 1.93376 -0.00002 -0.00009 -0.00117 -0.00126 1.93250 A59 1.92533 0.00006 0.00059 0.00082 0.00141 1.92673 A60 1.92115 -0.00003 -0.00056 -0.00210 -0.00266 1.91849 A61 1.92416 -0.00029 0.00125 -0.00087 -0.00105 1.92311 A62 2.08046 0.00006 0.00100 0.00114 0.00213 2.08259 A63 2.17350 0.00267 -0.00147 0.00840 0.00693 2.18043 A64 2.26030 0.00209 0.00102 0.01011 0.01113 2.27143 A65 1.85282 -0.00014 -0.00038 -0.00157 -0.00195 1.85087 A66 1.99336 0.00047 -0.00018 0.00202 0.00184 1.99520 A67 1.73660 -0.00025 0.00017 -0.00088 -0.00071 1.73589 A68 2.04553 -0.00017 -0.00028 -0.00185 -0.00213 2.04340 A69 1.74387 0.00040 0.00109 0.00468 0.00576 1.74963 A70 2.04979 -0.00033 -0.00026 -0.00209 -0.00235 2.04744 A71 2.04878 0.00009 0.00052 0.00162 0.00214 2.05092 A72 1.78227 0.00041 0.00008 0.00237 0.00244 1.78471 A73 1.74263 -0.00023 -0.00028 -0.00106 -0.00134 1.74129 A74 2.04505 -0.00009 -0.00025 -0.00096 -0.00121 2.04384 A75 2.03348 0.00010 -0.00048 -0.00110 -0.00159 2.03189 A76 1.76152 -0.00033 0.00045 -0.00085 -0.00040 1.76112 A77 2.03068 0.00014 -0.00042 -0.00004 -0.00046 2.03022 A78 1.78181 0.00027 0.00104 0.00411 0.00515 1.78696 A79 1.75212 -0.00002 -0.00053 -0.00109 -0.00163 1.75049 A80 2.06106 -0.00017 -0.00063 -0.00230 -0.00293 2.05813 A81 2.03773 0.00013 -0.00030 -0.00056 -0.00087 2.03686 A82 1.74984 -0.00036 0.00114 0.00051 0.00166 1.75150 D1 -0.00958 0.00029 -0.00212 0.01030 0.00818 -0.00140 D2 -3.13968 -0.00035 0.00111 -0.01800 -0.01689 3.12661 D3 0.00537 -0.00025 0.00123 -0.01247 -0.01124 -0.00587 D4 3.13545 0.00040 -0.00201 0.01588 0.01387 -3.13387 D5 0.01828 -0.00007 0.00163 -0.00330 -0.00167 0.01662 D6 3.13263 0.00011 0.00048 0.00096 0.00142 3.13406 D7 -0.02701 0.00010 -0.00233 0.00562 0.00329 -0.02372 D8 -3.01802 0.00017 -0.00084 -0.00753 -0.00841 -3.02644 D9 3.14015 -0.00006 -0.00125 0.00163 0.00039 3.14054 D10 0.14914 0.00001 0.00024 -0.01152 -0.01131 0.13782 D11 -3.09404 0.00009 0.00288 -0.00607 -0.00341 -3.09745 D12 1.11507 -0.00002 0.00253 -0.00435 -0.00158 1.11349 D13 -0.93681 -0.00007 0.00411 -0.00367 0.00043 -0.93638 D14 -1.03078 0.00012 0.00217 -0.00722 -0.00526 -1.03603 D15 -3.10485 0.00001 0.00183 -0.00549 -0.00343 -3.10828 D16 1.12646 -0.00004 0.00341 -0.00481 -0.00142 1.12504 D17 1.09555 0.00004 0.00229 -0.00781 -0.00574 1.08981 D18 -0.97853 -0.00007 0.00194 -0.00608 -0.00391 -0.98244 D19 -3.03040 -0.00013 0.00353 -0.00541 -0.00190 -3.03231 D20 -2.88129 -0.00002 0.00552 0.01343 0.01895 -2.86234 D21 1.31847 0.00012 0.00596 0.01466 0.02061 1.33908 D22 -0.76250 0.00003 0.00669 0.01576 0.02246 -0.74005 D23 3.14152 0.00004 -0.00039 0.00154 0.00115 -3.14052 D24 0.00573 -0.00005 0.00057 0.00005 0.00062 0.00636 D25 -0.00370 0.00004 -0.00147 0.00092 -0.00054 -0.00423 D26 -3.13948 -0.00006 -0.00050 -0.00056 -0.00106 -3.14054 D27 -0.01046 0.00008 -0.00152 -0.00316 -0.00469 -0.01515 D28 3.12540 0.00008 -0.00191 0.00316 0.00124 3.12665 D29 3.13400 0.00008 -0.00067 -0.00267 -0.00336 3.13064 D30 -0.01332 0.00008 -0.00106 0.00364 0.00258 -0.01075 D31 -3.14065 -0.00001 0.00073 0.00028 0.00100 -3.13965 D32 -0.00254 -0.00001 -0.00031 -0.00032 -0.00062 -0.00316 D33 3.12841 -0.00009 -0.00009 -0.00305 -0.00314 3.12527 D34 0.02385 0.00002 0.00152 0.00399 0.00550 0.02935 D35 -0.01898 0.00001 -0.00105 -0.00158 -0.00262 -0.02160 D36 -3.12353 0.00011 0.00056 0.00546 0.00602 -3.11751 D37 0.00311 -0.00012 0.00104 -0.00312 -0.00208 0.00104 D38 -3.13287 -0.00021 0.00197 -0.00455 -0.00258 -3.13545 D39 0.00518 0.00005 0.00069 0.00852 0.00922 0.01440 D40 -3.12929 0.00005 0.00118 0.00067 0.00184 -3.12745 D41 0.02279 -0.00010 0.00191 -0.00526 -0.00334 0.01944 D42 3.00762 0.00051 0.00015 0.00949 0.00960 3.01722 D43 -3.12480 -0.00009 0.00150 0.00137 0.00287 -3.12194 D44 -0.13997 0.00052 -0.00026 0.01611 0.01581 -0.12416 D45 -1.62556 0.00033 0.00682 0.04062 0.04739 -1.57817 D46 2.65209 0.00058 0.00607 0.04348 0.04959 2.70168 D47 0.46327 -0.00003 0.00720 0.03317 0.04034 0.50361 D48 0.48880 0.00016 0.00810 0.04083 0.04892 0.53772 D49 -1.51674 0.00041 0.00735 0.04368 0.05112 -1.46562 D50 2.57763 -0.00021 0.00848 0.03338 0.04186 2.61950 D51 2.51999 0.00001 0.00724 0.03619 0.04331 2.56330 D52 0.51445 0.00026 0.00649 0.03905 0.04551 0.55996 D53 -1.67436 -0.00036 0.00762 0.02874 0.03625 -1.63811 D54 2.05732 -0.00009 -0.01677 -0.05074 -0.06752 1.98980 D55 -0.09916 -0.00010 -0.01678 -0.05042 -0.06731 -0.16646 D56 -2.16458 0.00029 -0.01816 -0.04764 -0.06576 -2.23035 D57 -0.65557 -0.00027 0.00259 -0.01732 -0.01453 -0.67010 D58 -2.83054 0.00050 0.00352 -0.00706 -0.00344 -2.83398 D59 1.29040 -0.00012 0.00518 -0.01093 -0.00571 1.28469 D60 1.38639 -0.00008 0.00300 -0.01476 -0.01167 1.37471 D61 -0.78858 0.00068 0.00393 -0.00451 -0.00058 -0.78917 D62 -2.95083 0.00006 0.00559 -0.00837 -0.00286 -2.95369 D63 -2.75930 -0.00013 0.00289 -0.01132 -0.00828 -2.76758 D64 1.34891 0.00064 0.00382 -0.00106 0.00281 1.35173 D65 -0.81333 0.00002 0.00548 -0.00493 0.00054 -0.81280 D66 -1.39023 -0.00041 0.00526 0.02013 0.02512 -1.36510 D67 2.95295 0.00054 0.00441 0.02807 0.03274 2.98569 D68 0.81286 0.00046 0.00404 0.02809 0.03215 0.84500 D69 2.68235 0.00052 -0.00881 -0.00963 -0.01853 2.66382 D70 0.62173 0.00087 -0.01279 -0.00943 -0.02236 0.59937 D71 -1.45258 0.00005 -0.01102 -0.01313 -0.02416 -1.47674 D72 -1.46779 0.00034 -0.00607 -0.01071 -0.01682 -1.48461 D73 2.75477 0.00069 -0.01005 -0.01051 -0.02064 2.73412 D74 0.68045 -0.00013 -0.00828 -0.01421 -0.02245 0.65801 D75 0.72835 0.00030 -0.01042 -0.01168 -0.02209 0.70626 D76 -1.33228 0.00065 -0.01440 -0.01148 -0.02591 -1.35819 D77 2.87660 -0.00017 -0.01263 -0.01518 -0.02772 2.84888 D78 -3.07852 -0.00026 0.01915 0.03145 0.05045 -3.02807 D79 1.19116 0.00004 0.01697 0.03664 0.05379 1.24495 D80 -0.95981 0.00028 0.01937 0.03540 0.05473 -0.90508 D81 -2.61831 0.00030 -0.01014 0.02386 0.01392 -2.60439 D82 0.70883 -0.00015 -0.00814 0.00697 -0.00097 0.70786 D83 -0.57412 0.00003 -0.00596 0.02477 0.01861 -0.55551 D84 2.75302 -0.00042 -0.00396 0.00788 0.00372 2.75673 D85 1.50611 0.00110 -0.00881 0.02817 0.01937 1.52547 D86 -1.44994 0.00065 -0.00681 0.01128 0.00447 -1.44547 D87 -0.33335 -0.00045 0.01866 0.03820 0.05695 -0.27641 D88 -2.47290 0.00153 0.01738 0.04580 0.06315 -2.40975 D89 1.74180 0.00019 0.01911 0.04156 0.06057 1.80237 D90 0.95482 -0.00003 0.00239 0.00321 0.00560 0.96042 D91 -3.04724 -0.00001 0.00155 0.00096 0.00252 -3.04472 D92 -0.84834 -0.00033 0.00126 -0.00111 0.00015 -0.84819 D93 1.94334 0.00102 0.01475 0.04756 0.06232 2.00566 D94 -0.30768 0.00064 0.01556 0.04765 0.06321 -0.24447 D95 -2.54200 0.00085 0.01521 0.04781 0.06302 -2.47899 D96 0.65799 0.00003 -0.00271 -0.00601 -0.00871 0.64928 D97 -1.60374 -0.00027 -0.00281 -0.00789 -0.01070 -1.61444 D98 2.87242 0.00004 -0.00323 -0.00726 -0.01049 2.86193 D99 -0.22156 0.00076 0.01568 0.04817 0.06385 -0.15770 D100 -2.49137 0.00067 0.01594 0.04783 0.06377 -2.42760 D101 1.99465 0.00099 0.01464 0.04660 0.06124 2.05589 D102 3.02815 0.00010 -0.00929 -0.01990 -0.02918 2.99897 D103 0.76410 -0.00032 -0.00987 -0.02337 -0.03324 0.73086 D104 -1.46288 -0.00013 -0.00945 -0.02065 -0.03010 -1.49298 D105 -2.87799 -0.00073 0.01085 0.00868 0.01954 -2.85846 D106 1.51320 -0.00061 0.01095 0.00944 0.02039 1.53359 D107 -0.71830 -0.00051 0.01061 0.00942 0.02003 -0.69827 D108 1.70558 -0.00080 0.00309 -0.01227 -0.00919 1.69639 D109 -0.54528 -0.00110 0.00320 -0.01412 -0.01092 -0.55620 D110 -2.77864 -0.00086 0.00307 -0.01232 -0.00925 -2.78789 D111 -1.75136 -0.00049 -0.01045 -0.03313 -0.04358 -1.79493 D112 0.47334 -0.00049 -0.01029 -0.03255 -0.04284 0.43050 D113 2.70786 -0.00079 -0.01056 -0.03515 -0.04571 2.66215 D114 2.80037 -0.00024 -0.00619 -0.01592 -0.02211 2.77825 D115 -1.27131 -0.00001 -0.00732 -0.01715 -0.02447 -1.29578 D116 0.97732 -0.00044 -0.00742 -0.02007 -0.02750 0.94983 Item Value Threshold Converged? Maximum Force 0.003256 0.002500 NO RMS Force 0.000679 0.001667 YES Maximum Displacement 0.576911 0.010000 NO RMS Displacement 0.128076 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.364216 0.000000 3 C 6.854299 4.569706 0.000000 4 C 2.669425 2.120563 5.952240 0.000000 5 C 2.305702 3.516879 7.164461 1.411013 0.000000 6 C 2.227758 2.204906 5.141479 1.397547 2.384653 7 C 6.435359 4.137695 1.523315 5.613795 6.893283 8 C 5.903474 4.728450 2.568751 5.743416 6.867833 9 C 4.370663 3.797249 3.211823 4.393344 5.420111 10 C 4.447221 2.536953 3.378481 3.642928 4.895421 11 N 3.536228 4.279460 8.166262 2.416971 1.350567 12 N 1.337348 4.437773 7.545509 2.378723 1.347985 13 N 1.338989 3.527520 5.671149 2.442473 2.813318 14 N 4.031988 1.310541 5.662849 1.383016 2.556908 15 N 3.571412 1.386943 4.111476 2.207836 3.526307 16 O 6.496939 5.395329 3.763248 6.443231 7.563253 17 O 3.991796 4.633541 4.543658 4.751691 5.533643 18 O 12.720021 9.960686 7.793736 11.121815 11.987188 19 O 10.879424 8.837802 6.692827 9.636550 10.348796 20 O 9.286579 5.731083 3.868992 7.434781 8.640271 21 O 11.916103 9.368416 5.478576 10.804238 11.908501 22 O 12.943653 10.797993 7.773972 11.815259 12.640820 23 O 7.653331 5.156350 3.116623 6.264432 7.258739 24 O 10.259050 8.487040 4.752892 9.493655 10.404684 25 O 5.683953 2.796772 2.433608 4.463608 5.819115 26 O 7.712626 4.672637 1.447490 6.343994 7.621738 27 O 11.093949 8.440373 5.528568 9.710950 10.697500 28 O 9.620066 6.894081 3.269336 8.366192 9.512353 29 P 11.948295 9.567742 6.930764 10.627214 11.474447 30 P 8.356145 5.378152 2.628887 6.870147 8.030883 31 P 10.598820 8.223720 4.586833 9.499173 10.530264 32 H 1.087928 5.398869 7.492449 3.757045 3.269706 33 H 5.424205 1.080791 4.316236 3.177058 4.551434 34 H 7.582261 5.642018 1.096742 6.927276 8.085480 35 H 6.115201 4.216589 1.093659 5.304306 6.414299 36 H 7.409395 4.831873 2.142063 6.488120 7.812565 37 H 6.349964 5.580530 2.675429 6.442370 7.474904 38 H 4.148159 3.786527 2.962794 4.181572 5.123410 39 H 4.754205 3.026214 4.241867 4.069562 5.267980 40 H 3.841079 5.267107 9.029766 3.321682 2.042924 41 H 4.353254 4.090946 8.153077 2.629116 2.052454 42 H 7.432952 6.186749 3.935130 7.347585 8.492099 43 H 3.022398 4.385191 5.033051 4.090874 4.707429 44 H 12.204036 9.268276 7.450972 10.467320 11.348114 45 H 11.204022 9.487665 7.314944 10.131295 10.751468 46 H 8.932454 5.225373 4.241751 6.898427 8.073021 47 H 12.207101 9.920766 5.792741 11.284860 12.363879 6 7 8 9 10 6 C 0.000000 7 C 4.642056 0.000000 8 C 4.516528 1.541907 0.000000 9 C 3.085951 2.384031 1.534476 0.000000 10 C 2.561645 2.346872 2.368896 1.548681 0.000000 11 N 3.645859 7.986048 8.100573 6.694541 6.055898 12 N 2.685218 7.230303 6.918346 5.395809 5.207270 13 N 1.346437 5.137512 4.601695 3.067932 3.141566 14 N 2.296119 5.371792 5.858361 4.746374 3.657626 15 N 1.381697 3.489115 3.675413 2.524794 1.464963 16 O 5.183609 2.444488 1.418110 2.390251 2.900990 17 O 3.354325 3.650086 2.444589 1.390572 2.489795 18 O 11.185780 9.165988 10.354199 10.699243 10.532308 19 O 9.641037 8.165973 9.107912 9.243902 9.311364 20 O 7.313964 4.813085 6.266161 6.662173 6.116020 21 O 10.311993 6.747244 7.718444 8.618255 8.813014 22 O 11.631488 9.259432 10.181770 10.660395 10.861669 23 O 6.065697 4.445636 5.492767 5.543099 5.431825 24 O 8.992386 6.235694 6.922432 7.502620 7.962311 25 O 3.646616 1.442652 2.381371 2.373943 1.419054 26 O 5.793969 2.398226 3.803038 4.387159 4.112045 27 O 9.515646 6.941550 8.060993 8.559335 8.544702 28 O 7.908690 4.603758 5.744937 6.454634 6.480427 29 P 10.539288 8.393606 9.430546 9.806786 9.850738 30 P 6.547309 3.895635 5.174998 5.573451 5.349436 31 P 9.075311 6.017481 6.980852 7.652629 7.855189 32 H 3.215515 7.061603 6.326808 4.832411 5.168280 33 H 3.229008 3.895135 4.790494 4.179970 2.798699 34 H 6.036954 2.163421 2.820181 3.760752 4.234110 35 H 4.544866 2.179871 2.865378 3.011505 3.303215 36 H 5.559188 1.095902 2.184392 3.301162 3.111754 37 H 5.202227 2.211181 1.098588 2.188805 3.342598 38 H 2.983759 2.688386 2.142433 1.103445 2.152092 39 H 3.023714 2.963727 2.811061 2.184317 1.096721 40 H 4.427474 8.871536 8.894853 7.445451 6.920106 41 H 4.003171 8.016638 8.316516 7.000948 6.190869 42 H 6.108239 2.751037 1.950998 3.232681 3.756742 43 H 2.719041 4.275184 3.261083 1.901185 2.714797 44 H 10.604039 8.758810 10.012005 10.290141 10.001980 45 H 10.125369 8.807738 9.640264 9.736436 9.913843 46 H 6.942651 5.063978 6.514861 6.708000 6.003265 47 H 10.703857 7.041770 7.855359 8.819440 9.167401 11 12 13 14 15 11 N 0.000000 12 N 2.322394 0.000000 13 N 4.163093 2.410263 0.000000 14 N 3.065090 3.719283 3.590442 0.000000 15 N 4.624298 4.044672 2.462805 2.263345 0.000000 16 O 8.814786 7.567590 5.192012 6.557637 4.344286 17 O 6.873994 5.206961 2.809773 5.398397 3.255507 18 O 12.246600 12.757915 12.019168 10.373848 10.432850 19 O 10.675888 10.948098 10.297545 9.151120 9.112096 20 O 9.154877 9.491986 8.312544 6.518582 6.223754 21 O 12.627164 12.417987 10.899605 10.252824 9.341386 22 O 13.089215 13.178047 12.222914 11.312915 10.953098 23 O 7.861505 7.894507 6.831818 5.747227 5.327913 24 O 11.139889 10.753042 9.402627 9.201737 8.298014 25 O 6.844700 6.319821 4.416164 4.081157 2.329076 26 O 8.458573 8.220630 6.570989 5.746098 4.636509 27 O 11.201286 11.346303 10.249124 9.072990 8.676084 28 O 10.243461 10.079801 8.589885 7.789234 6.910634 29 P 11.866303 12.105068 11.233992 10.041427 9.840177 30 P 8.703405 8.702021 7.366750 6.213336 5.551984 31 P 11.213095 11.034827 9.663694 9.004454 8.211414 32 H 4.378796 2.057561 2.060614 5.118887 4.491443 33 H 5.195383 5.515388 4.511277 2.131075 2.144337 34 H 9.122480 8.360516 6.407781 6.721574 5.085336 35 H 7.402800 6.755984 5.033344 5.146025 3.719987 36 H 8.873374 8.198348 6.091994 6.119497 4.325191 37 H 8.719848 7.416769 5.125852 6.644091 4.508870 38 H 6.360142 5.096557 2.970694 4.589554 2.616488 39 H 6.415977 5.536607 3.488607 4.093032 2.096758 40 H 1.008530 2.510919 4.716939 4.070469 5.518319 41 H 1.008167 3.240143 4.772731 2.787529 4.730506 42 H 9.733126 8.509668 6.130731 7.391948 5.211717 43 H 6.057410 4.268826 1.912747 4.934383 3.013283 44 H 11.560962 12.186847 11.509124 9.649301 9.834602 45 H 11.068723 11.271703 10.692803 9.746217 9.693669 46 H 8.482406 9.016126 8.032133 5.889326 5.902531 47 H 13.142208 12.783230 11.187906 10.827119 9.773576 16 17 18 19 20 16 O 0.000000 17 O 2.718696 0.000000 18 O 11.519949 12.019122 0.000000 19 O 10.421191 10.455320 2.561522 0.000000 20 O 7.219828 8.052077 4.963688 4.975976 0.000000 21 O 8.661153 9.858293 4.531483 4.714796 4.456977 22 O 11.382522 11.876809 2.579430 2.623449 6.081995 23 O 6.780123 6.844714 5.245712 3.909314 2.631787 24 O 8.129148 8.643312 4.798691 3.523029 4.787925 25 O 3.047691 3.612309 9.457341 8.479880 4.856062 26 O 4.802440 5.765103 6.835140 6.125276 2.492187 27 O 9.209624 9.870447 2.477500 2.496022 3.433472 28 O 6.800970 7.775443 4.885810 4.426367 2.475508 29 P 10.649137 11.074283 1.600453 1.605931 4.851294 30 P 6.302717 6.945973 5.294309 4.580316 1.603787 31 P 8.099744 8.909291 4.043495 3.506448 3.690790 32 H 6.849718 4.187116 13.485939 11.543002 10.163561 33 H 5.404033 5.181644 9.458582 8.589458 4.991341 34 H 3.939926 4.957168 7.795386 6.693280 4.333644 35 H 4.225543 4.314832 7.720078 6.314086 4.142015 36 H 2.543980 4.429072 9.330677 8.600282 4.845996 37 H 2.086875 2.878363 10.224305 8.865901 6.530764 38 H 3.320875 2.071355 10.020808 8.397289 6.327863 39 H 2.786884 2.643024 11.466961 10.348563 6.882094 40 H 9.604882 7.506029 12.964218 11.304961 10.072671 41 H 9.044647 7.341294 11.806523 10.394970 8.727135 42 H 0.969116 3.593550 11.523766 10.540170 7.315273 43 H 3.657321 0.986379 12.197077 10.529047 8.337516 44 H 11.161600 11.628101 0.972005 2.742287 4.346224 45 H 10.983444 10.886233 3.177213 0.972270 5.906587 46 H 7.472668 8.080069 5.245574 5.188877 0.972493 47 H 8.772480 9.988180 5.237159 5.212481 5.309889 21 22 23 24 25 21 O 0.000000 22 O 3.709598 0.000000 23 O 4.825104 5.659445 0.000000 24 O 2.609585 3.486578 3.644362 0.000000 25 O 7.648725 9.878582 4.586145 7.096125 0.000000 26 O 4.866245 7.185541 2.620480 4.632452 2.853465 27 O 2.511498 2.661834 3.475289 2.650906 7.448374 28 O 2.474845 4.856701 2.641922 2.634510 5.313081 29 P 3.640405 1.468484 4.514028 3.334086 8.850284 30 P 4.060511 5.777822 1.473479 3.677846 4.211662 31 P 1.600526 3.371807 3.380609 1.470175 6.790532 32 H 12.529120 13.548765 8.417457 10.771131 6.456667 33 H 8.838228 10.430473 4.894069 8.239220 2.531132 34 H 4.927576 7.449209 3.563738 4.222344 3.383081 35 H 5.875399 7.678306 2.680573 4.680225 2.689332 36 H 6.625370 9.466039 5.013670 6.533837 2.056320 37 H 7.347314 9.782752 5.521628 6.396709 3.309831 38 H 8.181733 9.916585 4.829633 6.802599 2.742567 39 H 9.624632 11.844614 6.450525 8.931489 2.068030 40 H 13.447269 13.758458 8.663707 11.850325 7.773219 41 H 12.413695 12.831138 7.641689 11.063272 6.806483 42 H 8.350219 11.281798 7.044043 8.019030 3.635434 43 H 10.360859 12.126150 6.966254 8.990045 3.996258 44 H 4.817420 3.418531 4.820140 5.065443 8.922113 45 H 5.259827 2.661867 4.610068 3.808371 9.163906 46 H 5.363918 6.614525 2.742731 5.474143 4.829367 47 H 0.972374 3.962119 5.410163 2.620801 8.068840 26 27 28 29 30 26 O 0.000000 27 O 4.697551 0.000000 28 O 2.491067 2.492616 0.000000 29 P 6.203558 1.646352 4.071333 0.000000 30 P 1.597263 3.254816 1.633163 4.687241 0.000000 31 P 4.042725 1.622368 1.623129 2.898481 2.952924 32 H 8.471890 11.805320 10.309644 12.628689 9.137779 33 H 4.129705 7.958131 6.382062 9.170674 4.869652 34 H 2.074260 5.395626 3.067084 6.791026 2.999293 35 H 2.083432 5.563961 3.623698 6.797887 2.757065 36 H 2.574566 7.090301 4.656615 8.635296 4.163645 37 H 4.056825 7.859186 5.588190 9.166175 5.265865 38 H 4.174651 7.935909 6.014472 9.071691 5.102862 39 H 4.905891 9.474778 7.334051 10.831964 6.247966 40 H 9.375828 11.978876 11.096228 12.563310 9.579243 41 H 8.271837 10.888598 10.026422 11.549006 8.440157 42 H 4.909320 9.156267 6.695317 10.632980 6.417327 43 H 6.193570 10.156143 8.203167 11.275711 7.245077 44 H 6.403616 2.573814 4.723841 2.179682 4.865105 45 H 6.883987 3.287097 5.168569 2.151600 5.387701 46 H 2.932183 4.042213 3.341989 5.279019 2.145896 47 H 5.393900 3.276263 3.112026 4.188195 4.728229 31 32 33 34 35 31 P 0.000000 32 H 11.222569 0.000000 33 H 7.798858 6.442320 0.000000 34 H 4.190823 8.116278 5.408126 0.000000 35 H 4.736760 6.751035 4.174367 1.786737 0.000000 36 H 6.139376 8.035765 4.399284 2.508594 3.066060 37 H 6.635931 6.656189 5.678457 2.525331 2.903440 38 H 7.075634 4.628472 4.248124 3.509894 2.411479 39 H 8.767034 5.415710 3.227458 5.028801 4.321295 40 H 11.999391 4.492019 6.199209 9.951765 8.220997 41 H 11.020419 5.273294 4.865055 9.155976 7.439567 42 H 7.956029 7.761792 6.085921 3.886608 4.568865 43 H 9.298529 3.207703 5.109340 5.546519 4.620398 44 H 4.195137 13.018407 8.734606 7.581488 7.370262 45 H 4.097125 11.804860 9.319054 7.250992 6.864356 46 H 4.481461 9.863658 4.474198 4.886021 4.360665 47 H 2.137233 12.750534 9.448563 5.085690 6.185342 36 37 38 39 40 36 H 0.000000 37 H 2.784004 0.000000 38 H 3.749680 2.410754 0.000000 39 H 3.446024 3.866380 3.054401 0.000000 40 H 9.786377 9.464445 7.080222 7.262481 0.000000 41 H 8.844711 8.985238 6.677437 6.562073 1.750113 42 H 2.534640 2.267620 4.044219 3.667843 10.534951 43 H 5.145401 3.683471 2.230188 2.929173 6.629185 44 H 8.930817 9.980245 9.640585 10.914593 12.298635 45 H 9.293452 9.320201 8.833742 10.973808 11.635049 46 H 5.196842 6.886691 6.359640 6.760485 9.401746 47 H 6.924516 7.361576 8.381721 9.972778 13.939666 41 42 43 44 45 41 H 0.000000 42 H 9.935069 0.000000 43 H 6.603373 4.557087 0.000000 44 H 11.071660 11.217456 11.776429 0.000000 45 H 10.840984 11.106164 10.929053 3.519697 0.000000 46 H 7.985518 7.679228 8.267142 4.500542 6.119350 47 H 12.991019 8.400150 10.526623 5.622627 5.618923 46 47 46 H 0.000000 47 H 6.221503 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.058784 1.301124 -1.794215 2 6 0 -3.490418 0.877445 1.708694 3 6 0 -0.217316 -1.809037 -0.009398 4 6 0 -4.775822 1.991614 0.442538 5 6 0 -5.586422 2.929407 -0.231578 6 6 0 -4.691334 0.721276 -0.133865 7 6 0 -1.442712 -2.524426 0.544779 8 6 0 -2.358605 -3.124748 -0.540684 9 6 0 -3.324909 -1.962715 -0.806301 10 6 0 -3.511418 -1.419591 0.631977 11 7 0 -5.751519 4.191630 0.219607 12 7 0 -6.222848 2.555118 -1.359378 13 7 0 -5.323834 0.321317 -1.253182 14 7 0 -4.015368 2.072847 1.594859 15 7 0 -3.839633 0.007076 0.686872 16 8 0 -3.111211 -4.214615 -0.033918 17 8 0 -4.489065 -2.353709 -1.458647 18 8 0 6.331980 2.317736 0.895471 19 8 0 4.721642 2.579111 -1.079343 20 8 0 2.147555 0.101114 2.383885 21 8 0 5.258354 -1.986175 -0.030819 22 8 0 6.874264 1.097624 -1.311498 23 8 0 1.371207 0.872368 -0.009596 24 8 0 3.990846 -0.755177 -1.951235 25 8 0 -2.266079 -1.601574 1.287513 26 8 0 0.571521 -1.354811 1.116054 27 8 0 4.813173 0.469390 0.251380 28 8 0 2.961926 -1.189638 0.434809 29 15 0 5.807883 1.590277 -0.430265 30 15 0 1.702831 -0.251420 0.883861 31 15 0 4.239855 -0.846292 -0.505169 32 1 0 -6.603096 1.040854 -2.699517 33 1 0 -2.822066 0.553106 2.493690 34 1 0 0.391341 -2.502333 -0.602459 35 1 0 -0.494162 -0.950668 -0.627986 36 1 0 -1.109191 -3.300994 1.242423 37 1 0 -1.809582 -3.405027 -1.450031 38 1 0 -2.773110 -1.196399 -1.377149 39 1 0 -4.293391 -1.986584 1.151430 40 1 0 -6.329608 4.830976 -0.304018 41 1 0 -5.269784 4.501637 1.049203 42 1 0 -2.532378 -4.991118 0.000480 43 1 0 -4.962544 -1.512288 -1.660567 44 1 0 5.621095 2.563347 1.511192 45 1 0 5.028272 2.909156 -1.940944 46 1 0 1.636063 0.856735 2.720271 47 1 0 5.473549 -2.570043 -0.778013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2065262 0.0512617 0.0451785 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3955.7588742288 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65556390 A.U. after 16 cycles Convg = 0.3937D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001733428 RMS 0.000416639 Step number 14 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 3.16D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00225 0.00252 0.00428 0.00846 0.01280 Eigenvalues --- 0.01637 0.01830 0.01990 0.02100 0.02185 Eigenvalues --- 0.02237 0.02308 0.02332 0.02363 0.02385 Eigenvalues --- 0.02554 0.02795 0.02881 0.02892 0.03076 Eigenvalues --- 0.03622 0.04177 0.04224 0.04875 0.05266 Eigenvalues --- 0.05298 0.05349 0.05384 0.05385 0.05411 Eigenvalues --- 0.05482 0.05496 0.05505 0.05515 0.05547 Eigenvalues --- 0.05658 0.06006 0.06065 0.06359 0.07456 Eigenvalues --- 0.07692 0.09677 0.10415 0.11612 0.13681 Eigenvalues --- 0.13747 0.13789 0.13823 0.13937 0.14317 Eigenvalues --- 0.14423 0.14726 0.15147 0.15986 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16006 0.16022 Eigenvalues --- 0.16058 0.16263 0.16555 0.16800 0.17022 Eigenvalues --- 0.17524 0.17996 0.18724 0.20393 0.21226 Eigenvalues --- 0.21410 0.21455 0.21697 0.21705 0.21943 Eigenvalues --- 0.22070 0.23516 0.23659 0.23916 0.24492 Eigenvalues --- 0.24943 0.24987 0.25003 0.25032 0.25782 Eigenvalues --- 0.25972 0.27371 0.28365 0.29359 0.33893 Eigenvalues --- 0.34033 0.34174 0.34189 0.34257 0.34278 Eigenvalues --- 0.37539 0.38762 0.39395 0.39891 0.41258 Eigenvalues --- 0.41842 0.43277 0.44010 0.44336 0.45931 Eigenvalues --- 0.47916 0.50263 0.51055 0.51139 0.51704 Eigenvalues --- 0.51855 0.53207 0.54056 0.55320 0.56748 Eigenvalues --- 0.59101 0.61320 0.62232 0.64622 0.73774 Eigenvalues --- 0.76821 0.76866 0.77448 0.79808 0.92393 Eigenvalues --- 0.93824 0.94475 0.96209 0.97773 0.98850 Eigenvalues --- 0.99004 0.99189 0.99547 0.99962 1.01340 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.226 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.49914 -0.47829 -0.02085 Cosine: 0.776 > 0.500 Length: 1.283 GDIIS step was calculated using 3 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.12123382 RMS(Int)= 0.00219969 Iteration 2 RMS(Cart)= 0.00473701 RMS(Int)= 0.00013439 Iteration 3 RMS(Cart)= 0.00001199 RMS(Int)= 0.00013425 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013425 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52722 0.00022 0.00001 0.00030 0.00033 2.52755 R2 2.53032 -0.00025 -0.00013 -0.00036 -0.00047 2.52985 R3 2.05589 -0.00027 0.00017 -0.00008 0.00009 2.05597 R4 2.47656 0.00027 -0.00023 0.00037 0.00013 2.47670 R5 2.62094 -0.00056 -0.00016 -0.00146 -0.00159 2.61936 R6 2.04240 -0.00036 0.00028 -0.00044 -0.00016 2.04224 R7 2.87865 -0.00047 0.00048 -0.00176 -0.00128 2.87737 R8 2.73536 -0.00028 0.00000 -0.00068 -0.00068 2.73468 R9 2.07254 0.00005 -0.00003 0.00026 0.00023 2.07277 R10 2.06672 -0.00009 0.00019 -0.00022 -0.00003 2.06668 R11 2.66643 -0.00007 -0.00032 -0.00028 -0.00061 2.66581 R12 2.64098 0.00024 -0.00021 0.00031 0.00008 2.64106 R13 2.61352 -0.00045 0.00077 0.00035 0.00108 2.61460 R14 2.55220 -0.00021 0.00014 -0.00001 0.00014 2.55234 R15 2.54732 -0.00030 -0.00011 -0.00043 -0.00053 2.54679 R16 2.54440 -0.00040 0.00000 -0.00050 -0.00050 2.54390 R17 2.61103 -0.00071 0.00053 -0.00024 0.00032 2.61135 R18 2.91378 0.00101 -0.00024 0.00571 0.00548 2.91926 R19 2.72622 -0.00048 -0.00080 -0.00327 -0.00416 2.72206 R20 2.07095 0.00012 -0.00013 0.00034 0.00021 2.07117 R21 2.89974 -0.00000 -0.00022 0.00391 0.00378 2.90352 R22 2.67984 -0.00088 -0.00067 -0.00432 -0.00499 2.67485 R23 2.07603 0.00010 0.00056 0.00103 0.00159 2.07762 R24 2.92658 -0.00146 0.00013 -0.00345 -0.00328 2.92330 R25 2.62780 0.00019 0.00291 0.00391 0.00682 2.63462 R26 2.08521 -0.00006 -0.00166 -0.00219 -0.00385 2.08136 R27 2.76838 0.00051 0.00083 0.00329 0.00412 2.77250 R28 2.68162 -0.00003 -0.00168 -0.00420 -0.00594 2.67568 R29 2.07250 -0.00007 0.00033 0.00027 0.00060 2.07310 R30 1.90585 -0.00015 0.00029 0.00034 0.00063 1.90647 R31 1.90516 -0.00014 0.00029 0.00037 0.00066 1.90582 R32 1.83136 0.00009 0.00013 0.00057 0.00070 1.83207 R33 1.86399 -0.00047 -0.00025 -0.00155 -0.00180 1.86219 R34 3.02442 0.00158 0.00012 0.00255 0.00267 3.02709 R35 1.83682 0.00009 0.00074 0.00138 0.00211 1.83894 R36 3.03477 0.00173 -0.00020 0.00259 0.00238 3.03715 R37 1.83732 -0.00023 0.00089 0.00122 0.00211 1.83944 R38 3.03072 0.00132 -0.00033 0.00177 0.00143 3.03215 R39 1.83774 -0.00028 0.00078 0.00100 0.00178 1.83952 R40 3.02456 0.00162 0.00075 0.00358 0.00434 3.02889 R41 1.83752 -0.00019 0.00091 0.00129 0.00220 1.83972 R42 2.77503 0.00010 0.00031 0.00054 0.00085 2.77588 R43 2.78447 0.00013 0.00032 0.00056 0.00088 2.78535 R44 2.77823 0.00012 0.00042 0.00057 0.00098 2.77921 R45 3.01839 0.00136 0.00052 0.00317 0.00369 3.02207 R46 3.11115 0.00033 0.00158 0.00181 0.00339 3.11454 R47 3.06583 0.00015 0.00230 0.00300 0.00531 3.07114 R48 3.08623 0.00045 0.00016 0.00080 0.00096 3.08719 R49 3.06727 -0.00002 -0.00124 -0.00133 -0.00257 3.06470 A1 2.24222 0.00042 0.00028 0.00150 0.00160 2.24382 A2 2.01918 -0.00016 0.00009 -0.00019 -0.00034 2.01885 A3 2.02171 -0.00026 -0.00038 -0.00079 -0.00140 2.02031 A4 1.99058 -0.00004 0.00011 -0.00015 0.00001 1.99059 A5 2.19509 -0.00012 -0.00000 -0.00071 -0.00074 2.19434 A6 2.09727 0.00017 -0.00007 0.00084 0.00074 2.09802 A7 1.87853 -0.00026 -0.00008 -0.00152 -0.00160 1.87693 A8 1.92440 -0.00003 -0.00042 0.00043 0.00000 1.92441 A9 1.95059 0.00006 0.00143 0.00045 0.00188 1.95247 A10 1.89270 0.00020 -0.00060 0.00203 0.00143 1.89413 A11 1.90862 0.00001 0.00035 -0.00099 -0.00064 1.90798 A12 1.90792 0.00001 -0.00071 -0.00036 -0.00107 1.90685 A13 2.02842 0.00007 -0.00014 -0.00015 -0.00032 2.02810 A14 2.31163 -0.00021 -0.00004 -0.00048 -0.00051 2.31112 A15 1.94313 0.00013 0.00018 0.00061 0.00078 1.94391 A16 2.13149 0.00014 0.00016 0.00083 0.00099 2.13248 A17 2.07876 -0.00023 -0.00019 -0.00082 -0.00101 2.07775 A18 2.07292 0.00009 0.00003 -0.00001 0.00003 2.07295 A19 2.19504 0.00024 0.00065 0.00174 0.00235 2.19739 A20 1.83602 -0.00021 -0.00032 -0.00118 -0.00145 1.83457 A21 2.25213 -0.00003 -0.00032 -0.00056 -0.00091 2.25122 A22 1.98730 0.00010 -0.00007 0.00054 0.00068 1.98799 A23 1.92409 0.00013 0.00162 0.00625 0.00808 1.93217 A24 1.89606 -0.00006 0.00091 -0.00140 -0.00060 1.89546 A25 1.84676 -0.00015 -0.00154 0.00168 -0.00040 1.84636 A26 1.93160 -0.00006 0.00110 -0.00239 -0.00122 1.93039 A27 1.87469 0.00004 -0.00220 -0.00487 -0.00693 1.86776 A28 1.77326 -0.00042 -0.00448 -0.00163 -0.00655 1.76670 A29 1.94217 0.00002 0.00318 0.00034 0.00358 1.94575 A30 1.96620 0.00023 -0.00026 -0.00112 -0.00124 1.96497 A31 1.88562 -0.00012 0.00002 0.00118 0.00134 1.88697 A32 1.94403 0.00028 -0.00057 -0.00062 -0.00107 1.94297 A33 1.94437 -0.00002 0.00162 0.00165 0.00318 1.94755 A34 1.75245 0.00035 0.00038 0.00501 0.00495 1.75740 A35 1.97738 -0.00041 0.00347 0.00020 0.00386 1.98123 A36 1.87607 0.00009 0.00048 0.00384 0.00431 1.88038 A37 2.01913 -0.00032 -0.00638 -0.01297 -0.01913 2.00000 A38 1.87247 -0.00031 0.00401 0.00349 0.00748 1.87995 A39 1.95113 0.00059 -0.00135 0.00171 0.00026 1.95139 A40 1.98593 -0.00033 -0.00525 -0.00528 -0.01039 1.97554 A41 1.85288 0.00023 0.00342 0.00694 0.00985 1.86273 A42 1.92243 -0.00052 0.00049 -0.00686 -0.00634 1.91609 A43 1.87989 -0.00009 0.00251 0.00346 0.00629 1.88618 A44 1.90285 0.00043 0.00027 -0.00114 -0.00106 1.90178 A45 1.91838 0.00030 -0.00130 0.00362 0.00243 1.92081 A46 2.08184 -0.00004 -0.00012 -0.00056 -0.00071 2.08114 A47 2.09887 0.00008 -0.00004 0.00060 0.00053 2.09940 A48 2.10156 -0.00005 -0.00000 -0.00035 -0.00038 2.10119 A49 2.06517 -0.00006 0.00014 0.00011 0.00030 2.06546 A50 1.95668 -0.00045 -0.00074 -0.00225 -0.00294 1.95374 A51 1.81218 -0.00021 -0.00017 -0.00058 -0.00077 1.81141 A52 1.84259 0.00033 0.00024 0.00127 0.00142 1.84401 A53 2.19240 0.00055 0.00193 0.00805 0.00976 2.20216 A54 2.23856 -0.00085 -0.00132 -0.00555 -0.00715 2.23142 A55 1.88756 0.00031 -0.00163 0.00052 -0.00111 1.88644 A56 1.83179 0.00090 -0.00156 0.00241 0.00085 1.83264 A57 1.98240 0.00002 0.00087 -0.00041 0.00046 1.98286 A58 1.93250 -0.00016 -0.00064 -0.00212 -0.00276 1.92974 A59 1.92673 -0.00009 0.00077 0.00008 0.00085 1.92759 A60 1.91849 -0.00001 -0.00140 -0.00134 -0.00273 1.91576 A61 1.92311 0.00002 -0.00037 0.00121 -0.00052 1.92259 A62 2.08259 -0.00013 0.00118 0.00146 0.00264 2.08523 A63 2.18043 0.00098 0.00328 0.01351 0.01679 2.19722 A64 2.27143 0.00083 0.00568 0.01250 0.01818 2.28961 A65 1.85087 -0.00031 -0.00102 -0.00299 -0.00401 1.84685 A66 1.99520 0.00062 0.00090 0.00481 0.00570 2.00090 A67 1.73589 -0.00019 -0.00033 -0.00133 -0.00166 1.73423 A68 2.04340 -0.00010 -0.00110 -0.00162 -0.00270 2.04070 A69 1.74963 0.00037 0.00301 0.00531 0.00832 1.75795 A70 2.04744 -0.00043 -0.00120 -0.00422 -0.00542 2.04202 A71 2.05092 0.00006 0.00113 0.00121 0.00234 2.05326 A72 1.78471 0.00003 0.00123 0.00024 0.00147 1.78618 A73 1.74129 -0.00041 -0.00070 -0.00379 -0.00449 1.73679 A74 2.04384 0.00004 -0.00063 0.00045 -0.00019 2.04365 A75 2.03189 0.00019 -0.00085 0.00049 -0.00036 2.03153 A76 1.76112 0.00003 -0.00015 0.00083 0.00068 1.76180 A77 2.03022 0.00007 -0.00028 0.00137 0.00109 2.03131 A78 1.78696 0.00030 0.00270 0.00443 0.00712 1.79408 A79 1.75049 -0.00006 -0.00088 -0.00106 -0.00193 1.74856 A80 2.05813 -0.00020 -0.00154 -0.00306 -0.00461 2.05352 A81 2.03686 0.00038 -0.00047 0.00163 0.00115 2.03802 A82 1.75150 -0.00054 0.00096 -0.00330 -0.00233 1.74916 D1 -0.00140 -0.00019 0.00383 -0.01550 -0.01169 -0.01309 D2 3.12661 0.00059 -0.00830 0.03321 0.02490 -3.13167 D3 -0.00587 0.00037 -0.00546 0.02177 0.01629 0.01042 D4 -3.13387 -0.00041 0.00668 -0.02699 -0.02032 3.12899 D5 0.01662 -0.00011 -0.00063 0.00379 0.00313 0.01975 D6 3.13406 -0.00000 0.00077 0.00290 0.00358 3.13763 D7 -0.02372 0.00013 0.00136 -0.00174 -0.00036 -0.02409 D8 -3.02644 -0.00005 -0.00430 -0.02810 -0.03263 -3.05907 D9 3.14054 0.00004 0.00004 -0.00088 -0.00076 3.13978 D10 0.13782 -0.00015 -0.00562 -0.02724 -0.03303 0.10479 D11 -3.09745 -0.00006 -0.00135 -0.01479 -0.01632 -3.11377 D12 1.11349 -0.00003 -0.00048 -0.02172 -0.02201 1.09148 D13 -0.93638 -0.00012 0.00071 -0.01857 -0.01788 -0.95425 D14 -1.03603 0.00001 -0.00236 -0.01300 -0.01554 -1.05157 D15 -3.10828 0.00005 -0.00149 -0.01993 -0.02123 -3.12951 D16 1.12504 -0.00004 -0.00030 -0.01678 -0.01709 1.10794 D17 1.08981 0.00005 -0.00259 -0.01285 -0.01562 1.07419 D18 -0.98244 0.00009 -0.00172 -0.01978 -0.02131 -1.00375 D19 -3.03231 0.00000 -0.00052 -0.01663 -0.01717 -3.04948 D20 -2.86234 -0.00005 0.01013 0.00622 0.01635 -2.84599 D21 1.33908 0.00001 0.01101 0.00544 0.01645 1.35554 D22 -0.74005 -0.00012 0.01202 0.00526 0.01727 -0.72278 D23 -3.14052 0.00002 0.00052 0.00328 0.00380 -3.13673 D24 0.00636 -0.00001 0.00038 0.00269 0.00308 0.00944 D25 -0.00423 0.00000 -0.00045 -0.00318 -0.00360 -0.00783 D26 -3.14054 -0.00003 -0.00059 -0.00376 -0.00431 3.13833 D27 -0.01515 0.00022 -0.00252 0.00523 0.00268 -0.01247 D28 3.12665 0.00002 0.00039 -0.00155 -0.00115 3.12549 D29 3.13064 0.00024 -0.00176 0.01034 0.00855 3.13919 D30 -0.01075 0.00004 0.00116 0.00356 0.00471 -0.00603 D31 -3.13965 0.00006 0.00059 0.00173 0.00231 -3.13734 D32 -0.00316 0.00004 -0.00035 -0.00449 -0.00482 -0.00798 D33 3.12527 -0.00007 -0.00158 -0.00392 -0.00549 3.11978 D34 0.02935 0.00001 0.00293 0.00373 0.00666 0.03602 D35 -0.02160 -0.00004 -0.00143 -0.00334 -0.00477 -0.02637 D36 -3.11751 0.00004 0.00307 0.00431 0.00737 -3.11014 D37 0.00104 -0.00001 -0.00091 0.00163 0.00072 0.00176 D38 -3.13545 -0.00004 -0.00105 0.00106 0.00003 -3.13542 D39 0.01440 -0.00038 0.00468 -0.01597 -0.01125 0.00314 D40 -3.12745 -0.00014 0.00106 -0.00755 -0.00649 -3.13394 D41 0.01944 -0.00010 -0.00144 -0.00115 -0.00260 0.01685 D42 3.01722 0.00025 0.00481 0.02763 0.03223 3.04945 D43 -3.12194 -0.00031 0.00161 -0.00824 -0.00659 -3.12853 D44 -0.12416 0.00004 0.00786 0.02055 0.02823 -0.09593 D45 -1.57817 -0.00034 0.02448 -0.00925 0.01518 -1.56299 D46 2.70168 0.00000 0.02548 -0.00989 0.01563 2.71731 D47 0.50361 -0.00016 0.02100 -0.01149 0.00949 0.51309 D48 0.53772 -0.00023 0.02539 0.00002 0.02540 0.56312 D49 -1.46562 0.00012 0.02640 -0.00062 0.02586 -1.43976 D50 2.61950 -0.00004 0.02192 -0.00221 0.01971 2.63920 D51 2.56330 -0.00029 0.02249 -0.00598 0.01641 2.57970 D52 0.55996 0.00006 0.02350 -0.00662 0.01686 0.57682 D53 -1.63811 -0.00010 0.01901 -0.00821 0.01071 -1.62740 D54 1.98980 0.00011 -0.03572 -0.01188 -0.04757 1.94224 D55 -0.16646 0.00001 -0.03562 -0.01725 -0.05290 -0.21936 D56 -2.23035 0.00012 -0.03502 -0.01295 -0.04792 -2.27827 D57 -0.67010 0.00007 -0.00694 0.01486 0.00808 -0.66202 D58 -2.83398 0.00044 -0.00129 0.02714 0.02595 -2.80803 D59 1.28469 -0.00010 -0.00223 0.02202 0.01981 1.30450 D60 1.37471 -0.00015 -0.00547 0.01494 0.00954 1.38425 D61 -0.78917 0.00022 0.00018 0.02723 0.02741 -0.76176 D62 -2.95369 -0.00032 -0.00075 0.02210 0.02128 -2.93241 D63 -2.76758 -0.00008 -0.00378 0.01740 0.01374 -2.75384 D64 1.35173 0.00028 0.00187 0.02968 0.03161 1.38333 D65 -0.81280 -0.00026 0.00093 0.02456 0.02547 -0.78732 D66 -1.36510 -0.00010 0.01318 0.04332 0.05627 -1.30883 D67 2.98569 0.00045 0.01687 0.04444 0.06153 3.04721 D68 0.84500 0.00020 0.01653 0.04338 0.05992 0.90492 D69 2.66382 -0.00001 -0.01031 -0.01713 -0.02755 2.63627 D70 0.59937 0.00014 -0.01270 -0.02296 -0.03581 0.56357 D71 -1.47674 -0.00008 -0.01339 -0.02763 -0.04099 -1.51774 D72 -1.48461 -0.00044 -0.00913 -0.02022 -0.02940 -1.51401 D73 2.73412 -0.00029 -0.01152 -0.02605 -0.03766 2.69647 D74 0.65801 -0.00051 -0.01220 -0.03072 -0.04284 0.61517 D75 0.70626 -0.00014 -0.01228 -0.02453 -0.03684 0.66942 D76 -1.35819 0.00000 -0.01467 -0.03036 -0.04509 -1.40328 D77 2.84888 -0.00022 -0.01536 -0.03503 -0.05028 2.79860 D78 -3.02807 -0.00089 0.02749 -0.03036 -0.00300 -3.03107 D79 1.24495 -0.00082 0.02889 -0.02798 0.00109 1.24604 D80 -0.90508 -0.00063 0.02965 -0.02389 0.00572 -0.89936 D81 -2.60439 -0.00000 0.00573 0.05611 0.06205 -2.54234 D82 0.70786 -0.00036 -0.00147 0.02279 0.02152 0.72938 D83 -0.55551 0.00004 0.00857 0.06391 0.07227 -0.48324 D84 2.75673 -0.00033 0.00138 0.03059 0.03174 2.78848 D85 1.52547 0.00059 0.00860 0.06959 0.07821 1.60368 D86 -1.44547 0.00023 0.00141 0.03627 0.03768 -1.40778 D87 -0.27641 -0.00003 0.03067 0.02538 0.05615 -0.22026 D88 -2.40975 0.00028 0.03362 0.02585 0.05943 -2.35032 D89 1.80237 -0.00035 0.03254 0.02315 0.05561 1.85798 D90 0.96042 -0.00008 0.00308 -0.00241 0.00067 0.96109 D91 -3.04472 -0.00001 0.00144 -0.00341 -0.00197 -3.04669 D92 -0.84819 -0.00033 0.00023 -0.00691 -0.00669 -0.85488 D93 2.00566 0.00099 0.03288 0.05109 0.08398 2.08964 D94 -0.24447 0.00051 0.03343 0.04843 0.08185 -0.16261 D95 -2.47899 0.00083 0.03329 0.05069 0.08397 -2.39501 D96 0.64928 0.00003 -0.00467 -0.00375 -0.00842 0.64086 D97 -1.61444 -0.00009 -0.00568 -0.00543 -0.01111 -1.62555 D98 2.86193 -0.00002 -0.00563 -0.00535 -0.01097 2.85096 D99 -0.15770 0.00059 0.03376 0.04812 0.08189 -0.07581 D100 -2.42760 0.00055 0.03375 0.04752 0.08126 -2.34634 D101 2.05589 0.00107 0.03233 0.05021 0.08255 2.13844 D102 2.99897 0.00012 -0.01569 -0.01130 -0.02699 2.97198 D103 0.73086 -0.00001 -0.01778 -0.01344 -0.03122 0.69965 D104 -1.49298 -0.00029 -0.01616 -0.01501 -0.03117 -1.52415 D105 -2.85846 -0.00101 0.01106 -0.01828 -0.00723 -2.86569 D106 1.53359 -0.00072 0.01150 -0.01608 -0.00459 1.52900 D107 -0.69827 -0.00061 0.01128 -0.01555 -0.00427 -0.70254 D108 1.69639 -0.00088 -0.00422 -0.03527 -0.03949 1.65690 D109 -0.55620 -0.00109 -0.00506 -0.03873 -0.04378 -0.59998 D110 -2.78789 -0.00102 -0.00425 -0.03620 -0.04046 -2.82835 D111 -1.79493 -0.00049 -0.02301 -0.03530 -0.05831 -1.85324 D112 0.43050 -0.00061 -0.02262 -0.03635 -0.05897 0.37153 D113 2.66215 -0.00042 -0.02409 -0.03481 -0.05890 2.60325 D114 2.77825 -0.00021 -0.01178 -0.01506 -0.02685 2.75140 D115 -1.29578 0.00006 -0.01310 -0.01315 -0.02624 -1.32203 D116 0.94983 -0.00038 -0.01462 -0.01865 -0.03328 0.91655 Item Value Threshold Converged? Maximum Force 0.001733 0.002500 YES RMS Force 0.000417 0.001667 YES Maximum Displacement 0.573813 0.010000 NO RMS Displacement 0.122660 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362399 0.000000 3 C 6.814061 4.462108 0.000000 4 C 2.668179 2.120438 5.855275 0.000000 5 C 2.305815 3.516382 7.067615 1.410688 0.000000 6 C 2.225124 2.205561 5.082136 1.397587 2.384176 7 C 6.421265 4.096699 1.522640 5.577735 6.857134 8 C 5.896017 4.710171 2.571196 5.723342 6.845678 9 C 4.361582 3.778796 3.198775 4.372347 5.398004 10 C 4.438732 2.544495 3.354730 3.644092 4.894754 11 N 3.536398 4.279852 8.048845 2.417408 1.350640 12 N 1.337524 4.436348 7.473959 2.377492 1.347703 13 N 1.338740 3.527574 5.641643 2.443744 2.815327 14 N 4.031248 1.310612 5.539321 1.383588 2.556843 15 N 3.569129 1.386104 4.051891 2.206781 3.525120 16 O 6.495263 5.413811 3.767987 6.455269 7.572543 17 O 3.981464 4.625514 4.542542 4.741702 5.523337 18 O 12.441450 9.662363 7.751839 10.758161 11.573501 19 O 10.705816 8.684237 6.688352 9.417571 10.083560 20 O 9.166057 5.514082 3.870616 7.228595 8.429102 21 O 11.878346 9.194061 5.512091 10.641904 11.736770 22 O 12.839685 10.612339 7.778204 11.607915 12.405837 23 O 7.541767 4.947647 3.110473 6.053643 7.040401 24 O 10.209150 8.330005 4.712860 9.347330 10.253295 25 O 5.689899 2.796298 2.438082 4.467902 5.824058 26 O 7.655866 4.538078 1.447131 6.225705 7.503970 27 O 10.920315 8.206193 5.507541 9.446034 10.404143 28 O 9.562083 6.720746 3.292895 8.204778 9.344757 29 P 11.773106 9.351793 6.916896 10.367767 11.177888 30 P 8.264363 5.183540 2.632317 6.687418 7.844607 31 P 10.522138 8.040505 4.580468 9.318437 10.338256 32 H 1.087975 5.397153 7.462602 3.755865 3.269635 33 H 5.422309 1.080707 4.201161 3.176820 4.550781 34 H 7.549444 5.538343 1.096863 6.831310 7.987235 35 H 6.063459 4.089945 1.093641 5.184320 6.294467 36 H 7.404413 4.815637 2.141113 6.472801 7.795902 37 H 6.337207 5.540920 2.680121 6.400969 7.430207 38 H 4.126321 3.744578 2.960089 4.129954 5.068340 39 H 4.711832 3.063290 4.243220 4.075356 5.265463 40 H 3.840763 5.267490 8.913691 3.321896 2.042849 41 H 4.353972 4.092643 8.018960 2.630783 2.053113 42 H 7.437258 6.173661 3.926584 7.341885 8.489180 43 H 3.012479 4.375483 5.025290 4.079702 4.696700 44 H 11.869317 8.938711 7.392904 10.056957 10.881443 45 H 11.044680 9.352317 7.273798 9.940428 10.520548 46 H 8.791039 4.995098 4.241766 6.674999 7.843817 47 H 12.241768 9.804007 5.875478 11.185582 12.256802 6 7 8 9 10 6 C 0.000000 7 C 4.621552 0.000000 8 C 4.507563 1.544808 0.000000 9 C 3.074087 2.381438 1.536478 0.000000 10 C 2.559320 2.342069 2.373967 1.546946 0.000000 11 N 3.645931 7.942144 8.072895 6.668590 6.057580 12 N 2.683193 7.203548 6.901319 5.378227 5.202241 13 N 1.346173 5.128195 4.598914 3.063070 3.132807 14 N 2.297236 5.325189 5.833691 4.722587 3.663780 15 N 1.381866 3.468410 3.669925 2.516546 1.467145 16 O 5.191771 2.447773 1.415470 2.390975 2.913038 17 O 3.344536 3.649609 2.452338 1.394180 2.476249 18 O 10.924541 9.137812 10.306824 10.586272 10.414732 19 O 9.494498 8.172117 9.069144 9.171562 9.269853 20 O 7.173182 4.806324 6.262360 6.619517 6.044553 21 O 10.236188 6.778706 7.782648 8.653596 8.806657 22 O 11.512645 9.265019 10.184388 10.637254 10.827357 23 O 5.930111 4.437648 5.479014 5.499270 5.371835 24 O 8.908387 6.186149 6.873912 7.460386 7.911242 25 O 3.653037 1.440452 2.381648 2.378788 1.415909 26 O 5.717840 2.395983 3.804652 4.367604 4.076648 27 O 9.337130 6.930967 8.041743 8.494750 8.471709 28 O 7.820769 4.622441 5.781093 6.462284 6.457308 29 P 10.367994 8.388031 9.407265 9.742601 9.787173 30 P 6.430512 3.894237 5.177204 5.544773 5.297268 31 P 8.970630 6.009116 6.982723 7.633665 7.815108 32 H 3.212970 7.050849 6.320610 4.825041 5.158451 33 H 3.229664 3.851100 4.772797 4.163568 2.809163 34 H 5.983781 2.162922 2.829152 3.757357 4.219585 35 H 4.469697 2.180590 2.862108 2.990667 3.272986 36 H 5.553471 1.096016 2.186158 3.303278 3.119962 37 H 5.182093 2.213524 1.099427 2.190444 3.344393 38 H 2.954271 2.698273 2.145929 1.101409 2.154749 39 H 3.006137 2.986123 2.834503 2.178383 1.097036 40 H 4.426892 8.827583 8.865599 7.418422 6.920379 41 H 4.004618 7.966749 8.285659 6.972923 6.195813 42 H 6.106235 2.727241 1.948194 3.236646 3.749422 43 H 2.707583 4.272751 3.267224 1.904229 2.699662 44 H 10.297971 8.719039 9.944537 10.145305 9.857931 45 H 9.990877 8.774982 9.555879 9.636589 9.856873 46 H 6.785206 5.055914 6.502568 6.653152 5.921599 47 H 10.694054 7.123545 7.978497 8.919826 9.221594 11 12 13 14 15 11 N 0.000000 12 N 2.322232 0.000000 13 N 4.165160 2.411131 0.000000 14 N 3.065744 3.718615 3.591933 0.000000 15 N 4.623649 4.042605 2.462184 2.262698 0.000000 16 O 8.826928 7.570563 5.190757 6.575415 4.357234 17 O 6.863708 5.196153 2.798676 5.389581 3.247785 18 O 11.747399 12.391006 11.795457 9.978967 10.220556 19 O 10.349667 10.708869 10.168250 8.921843 9.012060 20 O 8.901660 9.322652 8.212237 6.261447 6.089714 21 O 12.390820 12.307345 10.885427 10.027892 9.267065 22 O 12.780738 12.996226 12.152154 11.059450 10.854572 23 O 7.597039 7.724553 6.743069 5.487440 5.205057 24 O 10.942578 10.648320 9.365157 9.009101 8.213010 25 O 6.849237 6.325265 4.421927 4.082223 2.333671 26 O 8.316953 8.131024 6.525798 5.594048 4.559488 27 O 10.842470 11.099873 10.112861 8.768196 8.526065 28 O 10.025692 9.962192 8.552854 7.573949 6.825776 29 P 11.497786 11.853122 11.100477 9.748265 9.703532 30 P 8.476264 8.559237 7.294066 5.981151 5.440105 31 P 10.965618 10.893892 9.609435 8.772992 8.113628 32 H 4.378693 2.057540 2.059540 5.118237 4.489252 33 H 5.195609 5.513876 4.511098 2.130666 2.143961 34 H 8.998680 8.290906 6.387610 6.596970 5.033440 35 H 7.259807 6.666468 4.994587 4.997608 3.647601 36 H 8.851865 8.186162 6.090467 6.098415 4.321087 37 H 8.663258 7.384252 5.121278 6.592544 4.492909 38 H 6.295593 5.053512 2.959512 4.532275 2.598264 39 H 6.425654 5.513395 3.442402 4.125614 2.098121 40 H 1.008862 2.510368 4.718227 4.071289 5.517350 41 H 1.008517 3.240401 4.775674 2.789250 4.731058 42 H 9.728551 8.510793 6.133786 7.380835 5.204386 43 H 6.046773 4.258332 1.900581 4.924190 3.003997 44 H 11.008276 11.763147 11.235238 9.214658 9.587433 45 H 10.788685 11.059007 10.568739 9.550050 9.598323 46 H 8.212007 8.827404 7.912280 5.614395 5.755833 47 H 12.967423 12.741569 11.244930 10.660751 9.761187 16 17 18 19 20 16 O 0.000000 17 O 2.714885 0.000000 18 O 11.501541 11.905948 0.000000 19 O 10.397788 10.375383 2.559785 0.000000 20 O 7.222829 8.010585 5.022126 5.167520 0.000000 21 O 8.736931 9.923965 4.544331 4.722970 4.444734 22 O 11.394882 11.869302 2.585737 2.622752 6.154283 23 O 6.768984 6.806990 5.146891 3.959067 2.634697 24 O 8.075382 8.623267 4.820963 3.540421 4.838579 25 O 3.034248 3.601848 9.417374 8.522333 4.824592 26 O 4.809000 5.752178 6.829039 6.187309 2.495770 27 O 9.211448 9.815546 2.478208 2.507028 3.505265 28 O 6.844122 7.801625 4.873887 4.473316 2.471779 29 P 10.643746 11.015688 1.601869 1.607193 4.951290 30 P 6.309953 6.925576 5.270786 4.670487 1.604545 31 P 8.108675 8.911161 4.052701 3.530306 3.724511 32 H 6.843807 4.177682 13.220850 11.367717 10.060098 33 H 5.425919 5.174893 9.181925 8.462974 4.753596 34 H 3.953214 4.973214 7.765153 6.660871 4.349849 35 H 4.221759 4.306176 7.632652 6.281518 4.133746 36 H 2.553241 4.431603 9.344905 8.631353 4.856831 37 H 2.087428 2.899660 10.174987 8.799256 6.539539 38 H 3.319252 2.073082 9.890924 8.311785 6.298050 39 H 2.825803 2.603362 11.381434 10.327509 6.833155 40 H 9.614451 7.494593 12.442518 10.955344 9.822606 41 H 9.060594 7.331721 11.264502 10.044337 8.439643 42 H 0.969488 3.612387 11.517329 10.516543 7.303377 43 H 3.655000 0.985426 12.046789 10.430299 8.277474 44 H 11.128894 11.476729 0.973124 2.740521 4.414788 45 H 10.907705 10.777919 3.207911 0.973388 6.083729 46 H 7.466159 8.019627 5.286866 5.396948 0.973433 47 H 8.905378 10.126060 5.212734 5.175211 5.320178 21 22 23 24 25 21 O 0.000000 22 O 3.692393 0.000000 23 O 4.825178 5.682811 0.000000 24 O 2.612883 3.546362 3.704456 0.000000 25 O 7.655253 9.892164 4.585831 7.074076 0.000000 26 O 4.867597 7.203316 2.622411 4.604856 2.845331 27 O 2.522666 2.659383 3.420061 2.650117 7.433100 28 O 2.473552 4.866283 2.642454 2.634699 5.315194 29 P 3.642204 1.468935 4.498802 3.365755 8.852289 30 P 4.058814 5.810189 1.473946 3.705403 4.201413 31 P 1.602821 3.390353 3.390980 1.470696 6.781757 32 H 12.520715 13.463339 8.323570 10.738954 6.461511 33 H 8.639330 10.241578 4.681969 8.066941 2.526673 34 H 4.984499 7.448497 3.560292 4.157201 3.385809 35 H 5.907566 7.675886 2.667576 4.664632 2.706760 36 H 6.651148 9.476359 5.014680 6.465304 2.049415 37 H 7.434114 9.784154 5.511420 6.344319 3.314041 38 H 8.220096 9.893024 4.794517 6.775029 2.776189 39 H 9.650753 11.833173 6.403786 8.896031 2.067262 40 H 13.210158 13.437535 8.401908 11.652625 7.777811 41 H 12.127922 12.476577 7.341193 10.829221 6.810604 42 H 8.425987 11.294085 7.026435 7.955056 3.588684 43 H 10.408391 12.102913 6.914484 8.972087 3.990190 44 H 4.839761 3.424816 4.679508 5.070698 8.867105 45 H 5.217673 2.650385 4.670523 3.774056 9.186630 46 H 5.349648 6.690596 2.745166 5.536496 4.798475 47 H 0.973536 3.891422 5.447767 2.617909 8.126719 26 27 28 29 30 26 O 0.000000 27 O 4.701833 0.000000 28 O 2.493656 2.491301 0.000000 29 P 6.223655 1.648144 4.083415 0.000000 30 P 1.599213 3.254496 1.633668 4.714801 0.000000 31 P 4.034454 1.625176 1.621769 2.915161 2.964502 32 H 8.426561 11.647972 10.273586 12.465915 9.063484 33 H 3.979025 7.728647 6.188040 8.965759 4.658418 34 H 2.075079 5.379716 3.107041 6.772537 3.011767 35 H 2.082647 5.513702 3.643697 6.758566 2.754362 36 H 2.579548 7.105039 4.675068 8.652120 4.171395 37 H 4.062822 7.839016 5.638524 9.135274 5.276702 38 H 4.167622 7.862174 6.028840 8.998458 5.084661 39 H 4.898305 9.433460 7.339187 10.794864 6.218510 40 H 9.236675 11.609572 10.879619 12.178117 9.355086 41 H 8.110063 10.490288 9.769227 11.141133 8.179726 42 H 4.895032 9.161766 6.730735 10.631020 6.412804 43 H 6.171460 10.076276 8.213726 11.193811 7.210056 44 H 6.393286 2.577368 4.709697 2.182105 4.827505 45 H 6.915079 3.272315 5.178225 2.151665 5.460315 46 H 2.942086 4.100847 3.338843 5.377058 2.147834 47 H 5.433705 3.261443 3.143712 4.145970 4.761102 31 32 33 34 35 31 P 0.000000 32 H 11.166979 0.000000 33 H 7.601318 6.440501 0.000000 34 H 4.186095 8.095770 5.295876 0.000000 35 H 4.731449 6.711468 4.046618 1.786142 0.000000 36 H 6.128461 8.031712 4.381315 2.501048 3.066817 37 H 6.644982 6.648267 5.638459 2.537984 2.900644 38 H 7.061705 4.610659 4.212365 3.510171 2.401024 39 H 8.753040 5.367282 3.280985 5.042508 4.305924 40 H 11.749717 4.491125 6.199555 9.828143 8.079966 41 H 10.731926 5.273620 4.866504 9.012460 7.277899 42 H 7.960482 7.769928 6.068210 3.894037 4.559325 43 H 9.287929 3.200218 5.100693 5.554926 4.605205 44 H 4.200522 12.694647 8.437300 7.538059 7.253131 45 H 4.075290 11.638215 9.207367 7.166335 6.808734 46 H 4.515318 9.737830 4.226267 4.898554 4.348058 47 H 2.138259 12.817637 9.302965 5.192180 6.271362 36 37 38 39 40 36 H 0.000000 37 H 2.781377 0.000000 38 H 3.759492 2.407095 0.000000 39 H 3.492042 3.886546 3.046979 0.000000 40 H 9.764023 9.405886 7.014247 7.267173 0.000000 41 H 8.819960 8.920974 6.607315 6.586187 1.750516 42 H 2.500192 2.286632 4.048247 3.689963 10.531064 43 H 5.146803 3.699642 2.231074 2.877186 6.617865 44 H 8.946536 9.908433 9.473087 10.805492 11.721393 45 H 9.275902 9.198507 8.725924 10.932290 11.332796 46 H 5.211302 6.885255 6.318663 6.695999 9.135284 47 H 6.991525 7.509792 8.484177 10.059646 13.764570 41 42 43 44 45 41 H 0.000000 42 H 9.927954 0.000000 43 H 6.593230 4.573164 0.000000 44 H 10.479066 11.199764 11.581833 0.000000 45 H 10.542722 11.024350 10.812716 3.550648 0.000000 46 H 7.681278 7.657673 8.186533 4.544879 6.328252 47 H 12.763554 8.533899 10.648179 5.613140 5.518764 46 47 46 H 0.000000 47 H 6.230937 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.986244 1.419301 -1.728998 2 6 0 -3.347152 0.849966 1.697601 3 6 0 -0.252915 -1.853865 -0.041767 4 6 0 -4.598851 2.037219 0.464743 5 6 0 -5.367184 3.021905 -0.191075 6 6 0 -4.609029 0.762969 -0.109219 7 6 0 -1.480897 -2.587634 0.479841 8 6 0 -2.403563 -3.133202 -0.632578 9 6 0 -3.346402 -1.939868 -0.851149 10 6 0 -3.519094 -1.440494 0.602758 11 7 0 -5.438924 4.294344 0.256116 12 7 0 -6.057701 2.683405 -1.297830 13 7 0 -5.291325 0.398958 -1.211104 14 7 0 -3.798244 2.076006 1.592501 15 7 0 -3.780155 0.000506 0.691514 16 8 0 -3.176742 -4.226895 -0.174774 17 8 0 -4.536288 -2.281209 -1.492552 18 8 0 6.145602 2.433240 0.836137 19 8 0 4.649978 2.535085 -1.238769 20 8 0 2.051136 0.011812 2.446659 21 8 0 5.256804 -1.958911 0.081157 22 8 0 6.840855 1.093461 -1.263304 23 8 0 1.318541 0.828837 0.051371 24 8 0 3.960795 -0.872046 -1.910386 25 8 0 -2.300946 -1.708246 1.272998 26 8 0 0.526552 -1.438453 1.104553 27 8 0 4.718426 0.501395 0.225679 28 8 0 2.933348 -1.216037 0.491210 29 15 0 5.717851 1.611593 -0.470733 30 15 0 1.645933 -0.310070 0.927854 31 15 0 4.203063 -0.879082 -0.459799 32 1 0 -6.552456 1.196203 -2.630841 33 1 0 -2.678595 0.487181 2.465289 34 1 0 0.359672 -2.526451 -0.654527 35 1 0 -0.524264 -0.974522 -0.632678 36 1 0 -1.149967 -3.398603 1.138677 37 1 0 -1.854608 -3.382618 -1.551914 38 1 0 -2.788921 -1.169036 -1.406247 39 1 0 -4.341441 -1.982236 1.086235 40 1 0 -5.986866 4.967337 -0.258318 41 1 0 -4.910183 4.579318 1.066258 42 1 0 -2.597725 -5.002503 -0.119281 43 1 0 -4.990860 -1.423151 -1.660377 44 1 0 5.393297 2.697379 1.394023 45 1 0 4.969643 2.757991 -2.130739 46 1 0 1.526670 0.757595 2.787709 47 1 0 5.551852 -2.527074 -0.652267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2012632 0.0529324 0.0462256 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3966.1244266078 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65615065 A.U. after 12 cycles Convg = 0.8120D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002396111 RMS 0.000525921 Step number 15 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 3.76D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00187 0.00258 0.00368 0.00727 0.01243 Eigenvalues --- 0.01535 0.01745 0.01990 0.02103 0.02182 Eigenvalues --- 0.02237 0.02309 0.02339 0.02380 0.02392 Eigenvalues --- 0.02524 0.02876 0.02894 0.03010 0.03303 Eigenvalues --- 0.03654 0.04051 0.04196 0.04848 0.05287 Eigenvalues --- 0.05314 0.05355 0.05381 0.05390 0.05415 Eigenvalues --- 0.05482 0.05496 0.05501 0.05515 0.05610 Eigenvalues --- 0.05658 0.05959 0.06037 0.06400 0.07411 Eigenvalues --- 0.07674 0.09381 0.10389 0.11607 0.13679 Eigenvalues --- 0.13741 0.13783 0.13875 0.14006 0.14340 Eigenvalues --- 0.14441 0.14737 0.15238 0.15983 0.15997 Eigenvalues --- 0.15998 0.16000 0.16000 0.16006 0.16025 Eigenvalues --- 0.16045 0.16258 0.16541 0.16801 0.16931 Eigenvalues --- 0.17541 0.18066 0.18639 0.20436 0.21137 Eigenvalues --- 0.21358 0.21436 0.21706 0.21741 0.21965 Eigenvalues --- 0.22083 0.23616 0.23660 0.24435 0.24906 Eigenvalues --- 0.24961 0.25003 0.25029 0.25375 0.25823 Eigenvalues --- 0.26182 0.27491 0.28423 0.29226 0.33912 Eigenvalues --- 0.34030 0.34174 0.34195 0.34276 0.34331 Eigenvalues --- 0.38321 0.38783 0.39372 0.39904 0.41242 Eigenvalues --- 0.41951 0.43306 0.44008 0.44335 0.46208 Eigenvalues --- 0.48717 0.50307 0.51057 0.51145 0.51714 Eigenvalues --- 0.52043 0.53210 0.54166 0.55365 0.56773 Eigenvalues --- 0.59584 0.61320 0.62235 0.64616 0.76817 Eigenvalues --- 0.76848 0.77446 0.78678 0.80137 0.92456 Eigenvalues --- 0.93989 0.94508 0.96208 0.97628 0.98947 Eigenvalues --- 0.99006 0.99218 0.99552 1.00036 1.01519 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.232 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.29237 0.04179 -0.42906 0.09489 Cosine: 0.884 > 0.500 Length: 1.054 GDIIS step was calculated using 4 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.12369267 RMS(Int)= 0.00310301 Iteration 2 RMS(Cart)= 0.00621869 RMS(Int)= 0.00010746 Iteration 3 RMS(Cart)= 0.00002620 RMS(Int)= 0.00010655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010655 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52755 -0.00016 0.00017 0.00019 0.00038 2.52793 R2 2.52985 0.00021 -0.00029 -0.00006 -0.00032 2.52953 R3 2.05597 -0.00027 -0.00004 -0.00029 -0.00032 2.05565 R4 2.47670 0.00054 -0.00001 0.00155 0.00153 2.47822 R5 2.61936 -0.00060 -0.00070 -0.00180 -0.00245 2.61691 R6 2.04224 -0.00036 -0.00010 -0.00065 -0.00075 2.04149 R7 2.87737 -0.00001 -0.00060 0.00005 -0.00056 2.87682 R8 2.73468 -0.00017 -0.00016 -0.00111 -0.00127 2.73341 R9 2.07277 -0.00006 0.00002 0.00004 0.00006 2.07283 R10 2.06668 -0.00002 0.00017 -0.00012 0.00005 2.06674 R11 2.66581 0.00035 -0.00042 0.00066 0.00022 2.66603 R12 2.64106 0.00036 -0.00010 0.00050 0.00037 2.64143 R13 2.61460 -0.00115 0.00059 -0.00104 -0.00051 2.61409 R14 2.55234 -0.00032 0.00000 -0.00013 -0.00012 2.55221 R15 2.54679 0.00012 -0.00022 0.00010 -0.00013 2.54665 R16 2.54390 0.00003 -0.00031 -0.00031 -0.00061 2.54328 R17 2.61135 -0.00033 -0.00001 -0.00115 -0.00110 2.61024 R18 2.91926 0.00011 0.00247 0.00172 0.00416 2.92343 R19 2.72206 0.00008 -0.00204 -0.00177 -0.00390 2.71816 R20 2.07117 0.00015 0.00004 0.00062 0.00066 2.07183 R21 2.90352 -0.00078 0.00106 0.00022 0.00136 2.90489 R22 2.67485 -0.00024 -0.00200 -0.00287 -0.00487 2.66998 R23 2.07762 -0.00020 0.00081 0.00012 0.00092 2.07854 R24 2.92330 0.00048 -0.00150 -0.00043 -0.00188 2.92142 R25 2.63462 -0.00161 0.00369 -0.00114 0.00255 2.63717 R26 2.08136 0.00080 -0.00190 0.00057 -0.00133 2.08003 R27 2.77250 0.00107 0.00161 0.00366 0.00527 2.77777 R28 2.67568 0.00062 -0.00293 -0.00107 -0.00404 2.67164 R29 2.07310 -0.00042 0.00058 -0.00147 -0.00089 2.07221 R30 1.90647 -0.00042 0.00026 -0.00018 0.00008 1.90655 R31 1.90582 -0.00047 0.00028 -0.00024 0.00004 1.90586 R32 1.83207 -0.00004 0.00026 0.00034 0.00060 1.83267 R33 1.86219 0.00038 -0.00058 -0.00056 -0.00113 1.86105 R34 3.02709 -0.00024 0.00137 -0.00003 0.00134 3.02843 R35 1.83894 -0.00096 0.00103 -0.00025 0.00078 1.83972 R36 3.03715 0.00074 0.00121 0.00074 0.00195 3.03910 R37 1.83944 -0.00128 0.00106 -0.00069 0.00037 1.83981 R38 3.03215 0.00039 0.00081 -0.00013 0.00067 3.03283 R39 1.83952 -0.00118 0.00088 -0.00069 0.00019 1.83971 R40 3.02889 -0.00028 0.00213 0.00088 0.00300 3.03190 R41 1.83972 -0.00117 0.00107 -0.00045 0.00061 1.84033 R42 2.77588 -0.00008 0.00035 0.00066 0.00100 2.77689 R43 2.78535 -0.00037 0.00039 0.00022 0.00061 2.78596 R44 2.77921 -0.00009 0.00043 0.00069 0.00112 2.78033 R45 3.02207 -0.00021 0.00178 0.00079 0.00258 3.02465 R46 3.11454 -0.00151 0.00187 -0.00069 0.00118 3.11572 R47 3.07114 -0.00222 0.00272 -0.00030 0.00242 3.07356 R48 3.08719 -0.00055 0.00065 -0.00114 -0.00049 3.08670 R49 3.06470 -0.00113 -0.00088 -0.00419 -0.00506 3.05964 A1 2.24382 -0.00006 0.00072 0.00072 0.00126 2.24508 A2 2.01885 -0.00003 0.00003 -0.00040 -0.00061 2.01824 A3 2.02031 0.00011 -0.00079 0.00045 -0.00058 2.01973 A4 1.99059 0.00017 -0.00009 -0.00039 -0.00042 1.99017 A5 2.19434 -0.00011 -0.00029 -0.00026 -0.00062 2.19372 A6 2.09802 -0.00006 0.00042 0.00086 0.00121 2.09923 A7 1.87693 0.00014 -0.00029 -0.00005 -0.00034 1.87659 A8 1.92441 -0.00018 -0.00028 -0.00227 -0.00255 1.92185 A9 1.95247 0.00006 0.00083 0.00247 0.00330 1.95577 A10 1.89413 0.00004 0.00027 0.00141 0.00168 1.89580 A11 1.90798 -0.00009 -0.00005 -0.00043 -0.00047 1.90751 A12 1.90685 0.00004 -0.00048 -0.00111 -0.00159 1.90526 A13 2.02810 0.00024 -0.00019 0.00010 -0.00011 2.02799 A14 2.31112 -0.00012 -0.00022 0.00037 0.00016 2.31128 A15 1.94391 -0.00012 0.00040 -0.00041 -0.00003 1.94388 A16 2.13248 -0.00002 0.00045 0.00041 0.00088 2.13335 A17 2.07775 0.00008 -0.00057 -0.00026 -0.00085 2.07690 A18 2.07295 -0.00006 0.00012 -0.00016 -0.00002 2.07292 A19 2.19739 -0.00070 0.00133 0.00017 0.00145 2.19884 A20 1.83457 0.00024 -0.00071 0.00015 -0.00048 1.83409 A21 2.25122 0.00046 -0.00061 -0.00036 -0.00103 2.25018 A22 1.98799 -0.00019 0.00050 -0.00358 -0.00293 1.98506 A23 1.93217 0.00002 0.00255 0.00431 0.00702 1.93918 A24 1.89546 -0.00007 0.00114 -0.00167 -0.00061 1.89485 A25 1.84636 -0.00010 -0.00100 -0.00171 -0.00309 1.84327 A26 1.93039 0.00019 -0.00082 0.00330 0.00254 1.93293 A27 1.86776 0.00017 -0.00259 -0.00037 -0.00288 1.86488 A28 1.76670 0.00037 -0.00525 0.00226 -0.00329 1.76341 A29 1.94575 -0.00010 0.00318 -0.00309 0.00011 1.94586 A30 1.96497 -0.00020 -0.00013 -0.00055 -0.00060 1.96437 A31 1.88697 -0.00030 0.00014 -0.00043 -0.00018 1.88678 A32 1.94297 0.00012 -0.00089 0.00235 0.00154 1.94451 A33 1.94755 0.00011 0.00231 -0.00027 0.00197 1.94952 A34 1.75740 0.00028 0.00062 0.00370 0.00402 1.76142 A35 1.98123 -0.00118 0.00196 -0.00410 -0.00209 1.97915 A36 1.88038 -0.00015 0.00133 0.00083 0.00217 1.88254 A37 2.00000 0.00104 -0.00817 -0.00212 -0.01012 1.98988 A38 1.87995 -0.00051 0.00385 0.00215 0.00601 1.88596 A39 1.95139 0.00045 0.00091 0.00018 0.00106 1.95244 A40 1.97554 0.00173 -0.00581 0.00146 -0.00426 1.97128 A41 1.86273 -0.00035 0.00349 0.00380 0.00698 1.86971 A42 1.91609 -0.00062 -0.00176 -0.00641 -0.00819 1.90790 A43 1.88618 -0.00087 0.00205 0.00374 0.00596 1.89214 A44 1.90178 -0.00011 0.00065 -0.00300 -0.00253 1.89926 A45 1.92081 0.00019 0.00169 0.00075 0.00254 1.92334 A46 2.08114 0.00001 -0.00029 -0.00046 -0.00081 2.08033 A47 2.09940 0.00001 0.00021 0.00021 0.00036 2.09976 A48 2.10119 -0.00002 -0.00017 -0.00035 -0.00058 2.10061 A49 2.06546 -0.00014 0.00025 -0.00014 0.00013 2.06559 A50 1.95374 0.00058 -0.00154 -0.00031 -0.00180 1.95194 A51 1.81141 -0.00000 -0.00035 0.00014 -0.00024 1.81117 A52 1.84401 -0.00028 0.00080 0.00070 0.00135 1.84536 A53 2.20216 -0.00118 0.00470 0.00422 0.00855 2.21071 A54 2.23142 0.00147 -0.00361 -0.00277 -0.00681 2.22460 A55 1.88644 0.00047 -0.00116 0.00279 0.00164 1.88808 A56 1.83264 0.00064 0.00158 -0.00266 -0.00108 1.83156 A57 1.98286 -0.00028 0.00020 -0.00014 0.00007 1.98293 A58 1.92974 -0.00012 -0.00118 -0.00156 -0.00274 1.92700 A59 1.92759 -0.00012 0.00040 0.00082 0.00122 1.92880 A60 1.91576 0.00007 -0.00138 -0.00034 -0.00172 1.91404 A61 1.92259 0.00014 -0.00119 0.00254 0.00043 1.92302 A62 2.08523 -0.00083 0.00094 -0.00090 0.00003 2.08526 A63 2.19722 -0.00240 0.00803 -0.00369 0.00434 2.20156 A64 2.28961 -0.00098 0.00847 0.00635 0.01482 2.30444 A65 1.84685 -0.00056 -0.00162 -0.00531 -0.00692 1.83994 A66 2.00090 0.00058 0.00238 0.00645 0.00883 2.00973 A67 1.73423 0.00009 -0.00082 0.00022 -0.00057 1.73366 A68 2.04070 -0.00005 -0.00135 -0.00175 -0.00308 2.03762 A69 1.75795 0.00048 0.00376 0.00758 0.01136 1.76931 A70 2.04202 -0.00056 -0.00223 -0.00700 -0.00922 2.03280 A71 2.05326 -0.00001 0.00111 0.00107 0.00218 2.05544 A72 1.78618 -0.00018 0.00120 -0.00085 0.00035 1.78653 A73 1.73679 -0.00013 -0.00161 -0.00373 -0.00534 1.73145 A74 2.04365 -0.00010 -0.00032 -0.00082 -0.00115 2.04250 A75 2.03153 0.00015 -0.00037 0.00096 0.00059 2.03212 A76 1.76180 0.00028 -0.00018 0.00312 0.00294 1.76474 A77 2.03131 -0.00020 0.00039 -0.00097 -0.00056 2.03075 A78 1.79408 0.00051 0.00323 0.00716 0.01040 1.80448 A79 1.74856 -0.00031 -0.00082 -0.00283 -0.00364 1.74492 A80 2.05352 -0.00043 -0.00198 -0.00580 -0.00779 2.04573 A81 2.03802 0.00048 0.00021 0.00360 0.00380 2.04182 A82 1.74916 -0.00001 -0.00076 -0.00038 -0.00113 1.74803 D1 -0.01309 0.00063 0.00048 0.02207 0.02255 0.00946 D2 -3.13167 -0.00069 0.00102 -0.02024 -0.01922 3.13229 D3 0.01042 -0.00055 0.00033 -0.01739 -0.01708 -0.00666 D4 3.12899 0.00076 -0.00020 0.02493 0.02472 -3.12948 D5 0.01975 -0.00046 -0.00054 -0.00894 -0.00950 0.01025 D6 3.13763 -0.00005 0.00126 0.00121 0.00233 3.13996 D7 -0.02409 0.00047 0.00227 0.00772 0.01002 -0.01407 D8 -3.05907 0.00024 -0.01189 -0.01247 -0.02472 -3.08379 D9 3.13978 0.00010 0.00060 -0.00180 -0.00109 3.13869 D10 0.10479 -0.00014 -0.01357 -0.02198 -0.03582 0.06898 D11 -3.11377 -0.00007 -0.00749 0.01659 0.00897 -3.10480 D12 1.09148 0.00018 -0.00835 0.01813 0.00992 1.10140 D13 -0.95425 -0.00000 -0.00734 0.01711 0.00976 -0.94450 D14 -1.05157 -0.00004 -0.00749 0.01699 0.00937 -1.04220 D15 -3.12951 0.00020 -0.00835 0.01853 0.01032 -3.11919 D16 1.10794 0.00002 -0.00734 0.01751 0.01015 1.11810 D17 1.07419 -0.00008 -0.00774 0.01567 0.00780 1.08199 D18 -1.00375 0.00017 -0.00860 0.01721 0.00875 -0.99500 D19 -3.04948 -0.00001 -0.00759 0.01619 0.00859 -3.04089 D20 -2.84599 -0.00017 0.00808 0.00556 0.01364 -2.83235 D21 1.35554 -0.00005 0.00843 0.00752 0.01595 1.37149 D22 -0.72278 -0.00007 0.00888 0.00827 0.01716 -0.70562 D23 -3.13673 -0.00017 0.00171 -0.00783 -0.00611 3.14035 D24 0.00944 -0.00018 0.00080 -0.00734 -0.00653 0.00291 D25 -0.00783 0.00006 -0.00043 -0.00148 -0.00187 -0.00970 D26 3.13833 0.00005 -0.00134 -0.00100 -0.00228 3.13605 D27 -0.01247 0.00025 0.00005 0.01199 0.01200 -0.00047 D28 3.12549 0.00018 0.00113 0.00259 0.00373 3.12922 D29 3.13919 0.00006 0.00174 0.00696 0.00863 -3.13536 D30 -0.00603 -0.00001 0.00282 -0.00244 0.00036 -0.00568 D31 -3.13734 0.00005 0.00061 0.00075 0.00135 -3.13599 D32 -0.00798 0.00028 -0.00145 0.00687 0.00544 -0.00254 D33 3.11978 -0.00007 -0.00261 -0.00572 -0.00832 3.11146 D34 0.03602 0.00004 0.00295 0.00635 0.00930 0.04532 D35 -0.02637 -0.00006 -0.00170 -0.00621 -0.00791 -0.03428 D36 -3.11014 0.00005 0.00386 0.00586 0.00972 -3.10042 D37 0.00176 -0.00020 -0.00105 -0.00758 -0.00860 -0.00685 D38 -3.13542 -0.00021 -0.00193 -0.00711 -0.00901 3.13876 D39 0.00314 0.00009 -0.00059 -0.00067 -0.00122 0.00193 D40 -3.13394 0.00018 -0.00193 0.01100 0.00905 -3.12489 D41 0.01685 -0.00025 -0.00293 -0.00279 -0.00572 0.01113 D42 3.04945 -0.00023 0.01255 0.01843 0.03064 3.08008 D43 -3.12853 -0.00033 -0.00179 -0.01258 -0.01432 3.14034 D44 -0.09593 -0.00031 0.01368 0.00863 0.02204 -0.07389 D45 -1.56299 -0.00018 0.01653 0.00055 0.01704 -1.54595 D46 2.71731 0.00001 0.01781 0.00109 0.01893 2.73625 D47 0.51309 0.00009 0.01230 0.00438 0.01667 0.52976 D48 0.56312 -0.00034 0.01933 0.00258 0.02189 0.58501 D49 -1.43976 -0.00016 0.02061 0.00312 0.02378 -1.41599 D50 2.63920 -0.00007 0.01510 0.00641 0.02151 2.66071 D51 2.57970 -0.00010 0.01529 0.00283 0.01804 2.59775 D52 0.57682 0.00009 0.01658 0.00336 0.01993 0.59675 D53 -1.62740 0.00017 0.01106 0.00666 0.01767 -1.60973 D54 1.94224 0.00001 -0.02727 -0.02164 -0.04887 1.89336 D55 -0.21936 0.00030 -0.02875 -0.01872 -0.04745 -0.26682 D56 -2.27827 0.00005 -0.02602 -0.02149 -0.04747 -2.32574 D57 -0.66202 0.00027 -0.00391 0.01230 0.00850 -0.65352 D58 -2.80803 -0.00055 0.00451 0.01457 0.01915 -2.78888 D59 1.30450 -0.00022 0.00104 0.01653 0.01760 1.32211 D60 1.38425 0.00022 -0.00276 0.00973 0.00701 1.39126 D61 -0.76176 -0.00060 0.00566 0.01199 0.01766 -0.74409 D62 -2.93241 -0.00027 0.00220 0.01396 0.01612 -2.91629 D63 -2.75384 0.00024 -0.00033 0.01061 0.01035 -2.74350 D64 1.38333 -0.00058 0.00808 0.01287 0.02100 1.40433 D65 -0.78732 -0.00025 0.00462 0.01484 0.01946 -0.76787 D66 -1.30883 0.00025 0.02196 0.04666 0.06847 -1.24036 D67 3.04721 0.00002 0.02651 0.04575 0.07240 3.11961 D68 0.90492 0.00000 0.02604 0.04327 0.06932 0.97424 D69 2.63627 -0.00062 -0.00942 -0.01616 -0.02565 2.61062 D70 0.56357 -0.00032 -0.01092 -0.02410 -0.03510 0.52847 D71 -1.51774 -0.00001 -0.01401 -0.02371 -0.03767 -1.55541 D72 -1.51401 -0.00134 -0.01089 -0.01978 -0.03070 -1.54471 D73 2.69647 -0.00104 -0.01239 -0.02772 -0.04015 2.65632 D74 0.61517 -0.00073 -0.01548 -0.02733 -0.04272 0.57245 D75 0.66942 -0.00041 -0.01244 -0.01937 -0.03184 0.63759 D76 -1.40328 -0.00011 -0.01394 -0.02731 -0.04129 -1.44457 D77 2.79860 0.00020 -0.01703 -0.02692 -0.04386 2.75474 D78 -3.03107 -0.00041 0.00548 -0.02360 -0.01820 -3.04927 D79 1.24604 -0.00066 0.00899 -0.02403 -0.01498 1.23106 D80 -0.89936 -0.00114 0.00933 -0.02543 -0.01609 -0.91544 D81 -2.54234 0.00014 0.02836 0.03685 0.06534 -2.47700 D82 0.72938 0.00001 0.01044 0.01186 0.02241 0.75179 D83 -0.48324 0.00017 0.03062 0.04491 0.07539 -0.40785 D84 2.78848 0.00004 0.01269 0.01991 0.03246 2.82093 D85 1.60368 -0.00016 0.03417 0.04627 0.08046 1.68414 D86 -1.40778 -0.00029 0.01625 0.02127 0.03753 -1.37025 D87 -0.22026 0.00013 0.02521 0.02710 0.05239 -0.16787 D88 -2.35032 -0.00124 0.02894 0.02109 0.05005 -2.30027 D89 1.85798 -0.00071 0.02601 0.02206 0.04806 1.90604 D90 0.96109 0.00001 0.00076 -0.00129 -0.00052 0.96057 D91 -3.04669 -0.00008 -0.00059 -0.00320 -0.00379 -3.05048 D92 -0.85488 -0.00040 -0.00260 -0.00817 -0.01077 -0.86565 D93 2.08964 0.00074 0.03729 0.06973 0.10704 2.19668 D94 -0.16261 0.00047 0.03652 0.06698 0.10349 -0.05912 D95 -2.39501 0.00084 0.03726 0.07112 0.10837 -2.28665 D96 0.64086 -0.00010 -0.00389 -0.00654 -0.01043 0.63043 D97 -1.62555 0.00020 -0.00528 -0.00548 -0.01077 -1.63632 D98 2.85096 -0.00002 -0.00494 -0.00757 -0.01252 2.83844 D99 -0.07581 0.00048 0.03668 0.06668 0.10337 0.02756 D100 -2.34634 0.00076 0.03632 0.06905 0.10536 -2.24099 D101 2.13844 0.00073 0.03657 0.06853 0.10511 2.24354 D102 2.97198 -0.00001 -0.01255 -0.01944 -0.03199 2.93999 D103 0.69965 0.00024 -0.01482 -0.01955 -0.03437 0.66528 D104 -1.52415 -0.00011 -0.01399 -0.02275 -0.03674 -1.56089 D105 -2.86569 -0.00099 -0.00154 -0.01491 -0.01645 -2.88214 D106 1.52900 -0.00055 -0.00054 -0.01121 -0.01176 1.51724 D107 -0.70254 -0.00051 -0.00037 -0.01050 -0.01087 -0.71341 D108 1.65690 -0.00077 -0.01631 -0.03822 -0.05454 1.60237 D109 -0.59998 -0.00063 -0.01820 -0.03891 -0.05709 -0.65707 D110 -2.82835 -0.00098 -0.01660 -0.03960 -0.05621 -2.88456 D111 -1.85324 -0.00057 -0.02588 -0.05067 -0.07655 -1.92979 D112 0.37153 -0.00060 -0.02591 -0.05155 -0.07746 0.29407 D113 2.60325 -0.00042 -0.02670 -0.04957 -0.07626 2.52699 D114 2.75140 0.00000 -0.01184 -0.02299 -0.03484 2.71657 D115 -1.32203 -0.00020 -0.01183 -0.02422 -0.03605 -1.35808 D116 0.91655 -0.00046 -0.01484 -0.02971 -0.04456 0.87199 Item Value Threshold Converged? Maximum Force 0.002396 0.002500 YES RMS Force 0.000526 0.001667 YES Maximum Displacement 0.618526 0.010000 NO RMS Displacement 0.125287 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360623 0.000000 3 C 6.773111 4.355823 0.000000 4 C 2.667383 2.120649 5.767021 0.000000 5 C 2.306012 3.516800 6.983685 1.410804 0.000000 6 C 2.223360 2.205187 5.029347 1.397783 2.384361 7 C 6.411069 4.055108 1.522346 5.547499 6.829469 8 C 5.893683 4.688598 2.570349 5.707184 6.830273 9 C 4.358713 3.762665 3.183754 4.359559 5.385966 10 C 4.430998 2.551352 3.330919 3.645716 4.894631 11 N 3.536524 4.281446 7.949067 2.418037 1.350574 12 N 1.337724 4.435640 7.412823 2.376936 1.347632 13 N 1.338569 3.526532 5.616067 2.444535 2.816887 14 N 4.030013 1.311419 5.425670 1.383317 2.556794 15 N 3.566736 1.384808 3.996736 2.206069 3.524523 16 O 6.498741 5.422477 3.769082 6.463681 7.580048 17 O 3.991913 4.628234 4.533499 4.749851 5.532772 18 O 12.114193 9.379451 7.675937 10.396561 11.161380 19 O 10.517901 8.572193 6.650567 9.242495 9.871006 20 O 9.091265 5.358647 3.868499 7.092513 8.294985 21 O 11.837570 9.048241 5.552983 10.506836 11.595191 22 O 12.710897 10.442082 7.751467 11.419539 12.198118 23 O 7.456028 4.764678 3.098719 5.885821 6.875227 24 O 10.149742 8.188985 4.659033 9.225531 10.135508 25 O 5.694181 2.797092 2.442048 4.473982 5.831333 26 O 7.624077 4.438507 1.446459 6.148230 7.430822 27 O 10.724310 7.989831 5.460196 9.197518 10.131965 28 O 9.517988 6.581593 3.319105 8.082579 9.221795 29 P 11.570397 9.157672 6.871220 10.128548 10.907278 30 P 8.201130 5.029028 2.632970 6.554541 7.714860 31 P 10.439146 7.879687 4.564669 9.163732 10.178364 32 H 1.087804 5.395192 7.446662 3.754872 3.269363 33 H 5.420177 1.080310 4.084400 3.176490 4.550659 34 H 7.496808 5.429887 1.096893 6.731993 7.888258 35 H 6.008570 3.949660 1.093669 5.064527 6.182027 36 H 7.404272 4.795888 2.140661 6.460110 7.784178 37 H 6.333857 5.501528 2.682420 6.369633 7.400059 38 H 4.111720 3.707734 2.952302 4.093026 5.031818 39 H 4.673905 3.098004 4.240591 4.079000 5.259744 40 H 3.840127 5.268661 8.815466 3.322023 2.042352 41 H 4.354168 4.095716 7.903216 2.632241 2.053278 42 H 7.445559 6.144628 3.914384 7.328912 8.482045 43 H 3.024265 4.374454 5.014094 4.086486 4.706587 44 H 11.479720 8.626652 7.299888 9.644653 10.409464 45 H 10.872839 9.250266 7.181079 9.795542 10.351305 46 H 8.707045 4.834130 4.236427 6.532485 7.703578 47 H 12.274919 9.717507 5.979159 11.113647 12.178549 6 7 8 9 10 6 C 0.000000 7 C 4.607061 0.000000 8 C 4.503994 1.547011 0.000000 9 C 3.071259 2.380481 1.537200 0.000000 10 C 2.557043 2.338973 2.377702 1.545950 0.000000 11 N 3.646422 7.908055 8.052319 6.653283 6.059526 12 N 2.682196 7.185340 6.892474 5.370734 5.197857 13 N 1.345848 5.125323 4.603942 3.067427 3.124297 14 N 2.297153 5.282929 5.809860 4.704841 3.669534 15 N 1.381282 3.451798 3.666533 2.514470 1.469935 16 O 5.199620 2.447638 1.412893 2.389373 2.920403 17 O 3.354175 3.646393 2.452386 1.395532 2.468455 18 O 10.647783 9.084690 10.212440 10.429483 10.279887 19 O 9.362650 8.148154 8.977573 9.060138 9.217327 20 O 7.086693 4.798367 6.256132 6.595312 6.002869 21 O 10.178019 6.819415 7.840280 8.685142 8.813075 22 O 11.392834 9.240869 10.140299 10.575760 10.774375 23 O 5.828651 4.427362 5.466011 5.468119 5.324523 24 O 8.832967 6.117773 6.792493 7.393052 7.848689 25 O 3.659482 1.438390 2.379046 2.382430 1.413772 26 O 5.675723 2.394911 3.804101 4.360199 4.062271 27 O 9.159001 6.898887 7.984666 8.399514 8.387774 28 O 7.761294 4.643334 5.808965 6.471874 6.448832 29 P 10.196159 8.355046 9.337215 9.639897 9.708370 30 P 6.352806 3.892495 5.176651 5.528116 5.265039 31 P 8.878492 5.991283 6.961117 7.598296 7.773957 32 H 3.211182 7.052156 6.327999 4.830191 5.148603 33 H 3.229118 3.803158 4.748693 4.147115 2.818917 34 H 5.923169 2.160833 2.820798 3.733291 4.194832 35 H 4.395649 2.182688 2.866476 2.974048 3.236889 36 H 5.552236 1.096365 2.190208 3.308543 3.131343 37 H 5.172999 2.215433 1.099915 2.192561 3.346444 38 H 2.939488 2.707964 2.147669 1.100703 2.157879 39 H 2.986945 3.005639 2.853167 2.171140 1.096566 40 H 4.426589 8.793669 8.843941 7.402006 6.920577 41 H 4.006113 7.926058 8.260372 6.954688 6.200905 42 H 6.100916 2.696059 1.947251 3.238140 3.732691 43 H 2.713890 4.268115 3.267440 1.904225 2.682485 44 H 9.972846 8.655630 9.829423 9.954988 9.697665 45 H 9.867674 8.690633 9.397468 9.481942 9.772985 46 H 6.691045 5.046114 6.491847 6.623367 5.873792 47 H 10.704978 7.228439 8.108660 9.025404 9.296521 11 12 13 14 15 11 N 0.000000 12 N 2.322097 0.000000 13 N 4.166635 2.411888 0.000000 14 N 3.066803 3.717940 3.591924 0.000000 15 N 4.623638 4.040980 2.460756 2.261962 0.000000 16 O 8.835078 7.575636 5.194950 6.584487 4.366707 17 O 6.872473 5.206150 2.810306 5.394710 3.253724 18 O 11.271506 12.004014 11.534326 9.612261 10.001934 19 O 10.108655 10.496607 10.028925 8.761599 8.926313 20 O 8.739600 9.220065 8.155960 6.083856 6.004793 21 O 12.197360 12.215328 10.876296 9.841851 9.213432 22 O 12.524077 12.823583 12.062457 10.842214 10.754544 23 O 7.397360 7.601942 6.682767 5.271937 5.108025 24 O 10.797977 10.564085 9.322714 8.851964 8.133140 25 O 6.857277 6.331809 4.426538 4.086368 2.339276 26 O 8.226849 8.080399 6.507919 5.487084 4.514842 27 O 10.524265 10.858729 9.960806 8.496999 8.378681 28 O 9.864958 9.879642 8.533845 7.406380 6.768094 29 P 11.179976 11.606908 10.946341 9.496505 9.568623 30 P 8.317016 8.464938 7.251915 5.804734 5.362979 31 P 10.766646 10.772476 9.554528 8.579502 8.027983 32 H 4.378217 2.057187 2.058882 5.116848 4.486927 33 H 5.196706 5.512751 4.509705 2.130724 2.143197 34 H 8.880751 8.215182 6.353888 6.474560 4.975511 35 H 7.128323 6.584912 4.958550 4.846487 3.570306 36 H 8.835118 8.180543 6.095850 6.077023 4.319781 37 H 8.622825 7.367550 5.129872 6.547626 4.482957 38 H 6.252001 5.027809 2.961176 4.487681 2.589131 39 H 6.429665 5.488861 3.396934 4.153082 2.098359 40 H 1.008905 2.509594 4.718819 4.072136 5.516680 41 H 1.008538 3.240307 4.777665 2.791623 4.732301 42 H 9.717337 8.512878 6.140901 7.355926 5.188991 43 H 6.056338 4.269695 1.911327 4.927213 3.003691 44 H 10.471247 11.311401 10.919040 8.807614 9.333620 45 H 10.609087 10.881897 10.431409 9.422124 9.507760 46 H 8.045317 8.717340 7.846070 5.429588 5.664700 47 H 12.831855 12.718255 11.310881 10.532368 9.774017 16 17 18 19 20 16 O 0.000000 17 O 2.704827 0.000000 18 O 11.440387 11.737418 0.000000 19 O 10.320621 10.244671 2.554457 0.000000 20 O 7.217340 7.985829 5.118104 5.412503 0.000000 21 O 8.807828 9.971334 4.560613 4.713058 4.425438 22 O 11.359929 11.810120 2.594062 2.621609 6.228877 23 O 6.755076 6.780774 5.005033 4.025627 2.637011 24 O 7.986497 8.564000 4.828767 3.529630 4.892887 25 O 3.016058 3.591528 9.372908 8.558201 4.815297 26 O 4.809162 5.746346 6.816046 6.246078 2.497465 27 O 9.176535 9.719552 2.478620 2.520056 3.594092 28 O 6.876742 7.819970 4.864627 4.526698 2.466258 29 P 10.592454 10.906665 1.602577 1.608223 5.076981 30 P 6.310441 6.912940 5.240869 4.779625 1.604902 31 P 8.093679 8.884291 4.057795 3.542018 3.760425 32 H 6.845803 4.189179 12.920868 11.194485 10.011800 33 H 5.435093 5.175428 8.934655 8.383940 4.574290 34 H 3.954553 4.957904 7.696269 6.575584 4.363790 35 H 4.223190 4.298599 7.492527 6.212974 4.119711 36 H 2.562603 4.433510 9.340331 8.630061 4.851402 37 H 2.086926 2.910145 10.063900 8.664134 6.539172 38 H 3.316294 2.074434 9.705159 8.181147 6.287447 39 H 2.855825 2.571250 11.278331 10.291996 6.808687 40 H 9.620687 7.502291 11.939889 10.690359 9.664113 41 H 9.069972 7.339729 10.762510 9.798090 8.250239 42 H 0.969808 3.623468 11.468588 10.438076 7.267768 43 H 3.643178 0.984826 11.849718 10.298054 8.245539 44 H 11.053957 11.269123 0.973537 2.733399 4.542299 45 H 10.754078 10.603062 3.241306 0.973583 6.295332 46 H 7.454430 7.986286 5.361366 5.667926 0.973535 47 H 9.048909 10.252798 5.171125 5.095501 5.326029 21 22 23 24 25 21 O 0.000000 22 O 3.638756 0.000000 23 O 4.813306 5.689089 0.000000 24 O 2.614296 3.591103 3.776608 0.000000 25 O 7.682790 9.891648 4.588167 7.042218 0.000000 26 O 4.872544 7.200371 2.622941 4.565890 2.856261 27 O 2.535358 2.652857 3.337647 2.645486 7.413823 28 O 2.468941 4.857793 2.642979 2.635943 5.333979 29 P 3.628124 1.469464 4.465621 3.380774 8.845961 30 P 4.050461 5.828058 1.474266 3.734523 4.205869 31 P 1.604411 3.389664 3.395943 1.471290 6.776174 32 H 12.525334 13.372780 8.275914 10.718363 6.466979 33 H 8.473069 10.072007 4.486625 7.910550 2.524124 34 H 5.054183 7.410594 3.549662 4.070442 3.386682 35 H 5.942468 7.641604 2.647692 4.645182 2.711906 36 H 6.689592 9.456099 5.004621 6.375157 2.045781 37 H 7.502591 9.727790 5.503643 6.251771 3.316113 38 H 8.248716 9.826865 4.773418 6.721856 2.805450 39 H 9.686816 11.799504 6.364793 8.843854 2.066836 40 H 13.014648 13.169258 8.206812 11.509046 7.785405 41 H 11.892023 12.186483 7.107400 10.655885 6.819043 42 H 8.495090 11.258134 7.000775 7.856703 3.530396 43 H 10.446353 12.042289 6.885116 8.929280 3.979941 44 H 4.875619 3.431781 4.489646 5.060124 8.811315 45 H 5.132417 2.640297 4.746310 3.687852 9.182593 46 H 5.325007 6.771027 2.746560 5.604478 4.788506 47 H 0.973861 3.760643 5.479646 2.616409 8.215131 26 27 28 29 30 26 O 0.000000 27 O 4.694776 0.000000 28 O 2.497525 2.489057 0.000000 29 P 6.231809 1.648767 4.091058 0.000000 30 P 1.600577 3.245502 1.633409 4.738557 0.000000 31 P 4.019414 1.626458 1.619090 2.920082 2.971710 32 H 8.416880 11.484831 10.266615 12.292742 9.032163 33 H 3.859908 7.523341 6.027912 8.789920 4.482476 34 H 2.075736 5.334208 3.150859 6.713731 3.021116 35 H 2.081744 5.428874 3.666341 6.680472 2.748338 36 H 2.573702 7.099209 4.690855 8.642342 4.168338 37 H 4.061282 7.769771 5.672075 9.044519 5.280434 38 H 4.172003 7.751111 6.043096 8.879662 5.078515 39 H 4.905659 9.378241 7.353982 10.739858 6.203426 40 H 9.148767 11.279855 10.719995 11.842599 9.199247 41 H 8.002369 10.143949 9.574581 10.798812 7.991413 42 H 4.864329 9.129064 6.749318 10.582426 6.392483 43 H 6.164117 9.966444 8.226917 11.074602 7.193252 44 H 6.382504 2.582339 4.707317 2.183101 4.790777 45 H 6.922376 3.247640 5.172909 2.150869 5.536640 46 H 2.949667 4.172550 3.333126 5.501906 2.149060 47 H 5.486956 3.236904 3.178380 4.067040 4.793772 31 32 33 34 35 31 P 0.000000 32 H 11.122987 0.000000 33 H 7.428277 6.438212 0.000000 34 H 4.170554 8.070586 5.180864 0.000000 35 H 4.717094 6.689645 3.899681 1.785183 0.000000 36 H 6.107128 8.039042 4.356150 2.502202 3.067901 37 H 6.621229 6.663397 5.594350 2.527346 2.915650 38 H 7.027858 4.614444 4.177953 3.483592 2.393243 39 H 8.733840 5.314684 3.331986 5.043176 4.282021 40 H 11.548523 4.489871 6.200376 9.709634 7.951996 41 H 10.499920 5.273316 4.869119 8.877703 7.126319 42 H 7.939235 7.787338 6.030111 3.896356 4.557365 43 H 9.260222 3.213219 5.097232 5.537662 4.594594 44 H 4.205984 12.327647 8.175464 7.454234 7.076922 45 H 4.020051 11.477431 9.130402 7.005854 6.707502 46 H 4.550049 9.677863 4.041678 4.906856 4.327409 47 H 2.138742 12.900739 9.191974 5.326820 6.373412 36 37 38 39 40 36 H 0.000000 37 H 2.778607 0.000000 38 H 3.769861 2.405086 0.000000 39 H 3.537105 3.902298 3.038697 0.000000 40 H 9.746810 9.364481 6.969363 7.266061 0.000000 41 H 8.798502 8.871031 6.557263 6.603778 1.750281 42 H 2.459102 2.310594 4.052429 3.696871 10.521855 43 H 5.146613 3.712367 2.237247 2.820717 6.627148 44 H 8.946411 9.772943 9.245690 10.680830 11.154032 45 H 9.200660 8.986806 8.561208 10.859193 11.134467 46 H 5.206831 6.880603 6.304532 6.660161 8.973182 47 H 7.088191 7.653740 8.584533 10.165133 13.626756 41 42 43 44 45 41 H 0.000000 42 H 9.910792 0.000000 43 H 6.601774 4.579271 0.000000 44 H 9.920320 11.140488 11.337956 0.000000 45 H 10.364110 10.862342 10.651895 3.580013 0.000000 46 H 7.487924 7.614354 8.144835 4.644038 6.584957 47 H 12.581048 8.679847 10.765981 5.597016 5.348092 46 47 46 H 0.000000 47 H 6.232348 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.899845 1.532178 -1.685552 2 6 0 -3.232723 0.804670 1.686721 3 6 0 -0.274141 -1.871977 -0.061293 4 6 0 -4.455168 2.061193 0.493435 5 6 0 -5.191273 3.086651 -0.136607 6 6 0 -4.538794 0.793775 -0.090049 7 6 0 -1.503042 -2.634899 0.413353 8 6 0 -2.414476 -3.124786 -0.736665 9 6 0 -3.341011 -1.911253 -0.915140 10 6 0 -3.522204 -1.462619 0.553144 11 7 0 -5.198813 4.355867 0.325003 12 7 0 -5.915992 2.791171 -1.233687 13 7 0 -5.251819 0.473034 -1.185507 14 7 0 -3.631249 2.051365 1.604573 15 7 0 -3.732567 -0.014076 0.687970 16 8 0 -3.204919 -4.225748 -0.337478 17 8 0 -4.536321 -2.217769 -1.566900 18 8 0 5.925629 2.585288 0.723344 19 8 0 4.573567 2.467026 -1.440725 20 8 0 1.976457 -0.111794 2.546742 21 8 0 5.272860 -1.897356 0.195147 22 8 0 6.794658 1.093162 -1.212504 23 8 0 1.284057 0.796476 0.169884 24 8 0 3.932823 -0.979351 -1.853294 25 8 0 -2.337583 -1.807941 1.243200 26 8 0 0.501374 -1.524108 1.109095 27 8 0 4.612532 0.550502 0.195154 28 8 0 2.922724 -1.238702 0.567580 29 15 0 5.612476 1.640722 -0.532833 30 15 0 1.608889 -0.373137 1.006514 31 15 0 4.171773 -0.895937 -0.403936 32 1 0 -6.506973 1.340912 -2.567669 33 1 0 -2.567365 0.403844 2.437525 34 1 0 0.338316 -2.509684 -0.710446 35 1 0 -0.540715 -0.959683 -0.602376 36 1 0 -1.173313 -3.476954 1.033223 37 1 0 -1.852806 -3.340033 -1.657539 38 1 0 -2.774861 -1.129050 -1.443516 39 1 0 -4.380938 -1.986881 0.989244 40 1 0 -5.720516 5.058835 -0.176544 41 1 0 -4.637048 4.610574 1.122934 42 1 0 -2.624371 -4.996948 -0.243975 43 1 0 -4.987243 -1.351103 -1.691171 44 1 0 5.129099 2.870356 1.205060 45 1 0 4.905344 2.542701 -2.352898 46 1 0 1.441353 0.617789 2.906107 47 1 0 5.661236 -2.426018 -0.524634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1963410 0.0545071 0.0473004 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3976.5369619395 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65675982 A.U. after 12 cycles Convg = 0.7362D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004371069 RMS 0.000672426 Step number 16 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 4.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00098 0.00258 0.00392 0.00629 0.01184 Eigenvalues --- 0.01439 0.01714 0.02000 0.02103 0.02182 Eigenvalues --- 0.02239 0.02315 0.02346 0.02386 0.02429 Eigenvalues --- 0.02515 0.02875 0.02903 0.03038 0.03401 Eigenvalues --- 0.03822 0.04203 0.04350 0.04862 0.05286 Eigenvalues --- 0.05330 0.05360 0.05384 0.05401 0.05473 Eigenvalues --- 0.05485 0.05496 0.05510 0.05565 0.05665 Eigenvalues --- 0.05811 0.05943 0.06163 0.06406 0.07372 Eigenvalues --- 0.07708 0.09310 0.10336 0.11606 0.13638 Eigenvalues --- 0.13736 0.13819 0.13844 0.14000 0.14365 Eigenvalues --- 0.14471 0.14752 0.15264 0.15983 0.15998 Eigenvalues --- 0.16000 0.16000 0.16004 0.16009 0.16019 Eigenvalues --- 0.16058 0.16198 0.16518 0.16795 0.16882 Eigenvalues --- 0.17611 0.18189 0.18556 0.20535 0.21037 Eigenvalues --- 0.21349 0.21422 0.21717 0.21789 0.21987 Eigenvalues --- 0.22110 0.23591 0.23672 0.24432 0.24861 Eigenvalues --- 0.24991 0.25003 0.25036 0.25362 0.25817 Eigenvalues --- 0.26743 0.27671 0.28383 0.29414 0.33901 Eigenvalues --- 0.34039 0.34174 0.34195 0.34268 0.34297 Eigenvalues --- 0.38644 0.38786 0.39463 0.40069 0.41617 Eigenvalues --- 0.41964 0.43296 0.44019 0.44310 0.46563 Eigenvalues --- 0.48378 0.50279 0.51059 0.51151 0.51707 Eigenvalues --- 0.52046 0.53208 0.54354 0.55417 0.56552 Eigenvalues --- 0.60587 0.61320 0.62214 0.64612 0.76723 Eigenvalues --- 0.76827 0.77430 0.77492 0.79496 0.92518 Eigenvalues --- 0.93586 0.94507 0.96228 0.97168 0.98931 Eigenvalues --- 0.99014 0.99206 0.99535 1.00117 1.01425 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.868 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.92497 -0.92497 Cosine: 0.868 > 0.500 Length: 1.157 GDIIS step was calculated using 2 of the last 16 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.31192625 RMS(Int)= 0.02424808 Iteration 2 RMS(Cart)= 0.06978562 RMS(Int)= 0.00171237 Iteration 3 RMS(Cart)= 0.00276379 RMS(Int)= 0.00039054 Iteration 4 RMS(Cart)= 0.00000738 RMS(Int)= 0.00039049 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52793 -0.00018 0.00031 0.00071 0.00103 2.52897 R2 2.52953 0.00043 -0.00027 -0.00014 -0.00039 2.52914 R3 2.05565 -0.00012 -0.00027 -0.00057 -0.00084 2.05481 R4 2.47822 0.00033 0.00126 0.00267 0.00390 2.48212 R5 2.61691 -0.00027 -0.00203 -0.00348 -0.00538 2.61152 R6 2.04149 -0.00018 -0.00062 -0.00104 -0.00166 2.03983 R7 2.87682 0.00033 -0.00046 0.00172 0.00126 2.87807 R8 2.73341 0.00043 -0.00105 -0.00011 -0.00116 2.73225 R9 2.07283 -0.00005 0.00005 -0.00003 0.00002 2.07285 R10 2.06674 -0.00005 0.00004 0.00005 0.00009 2.06683 R11 2.66603 0.00035 0.00018 0.00057 0.00072 2.66676 R12 2.64143 0.00013 0.00031 0.00004 0.00027 2.64169 R13 2.61409 -0.00096 -0.00042 -0.00168 -0.00225 2.61184 R14 2.55221 -0.00026 -0.00010 -0.00040 -0.00050 2.55171 R15 2.54665 0.00040 -0.00011 0.00053 0.00041 2.54706 R16 2.54328 0.00041 -0.00051 -0.00028 -0.00078 2.54250 R17 2.61024 -0.00046 -0.00091 -0.00388 -0.00468 2.60557 R18 2.92343 -0.00056 0.00344 0.00031 0.00368 2.92710 R19 2.71816 0.00070 -0.00322 -0.00243 -0.00596 2.71220 R20 2.07183 -0.00006 0.00055 0.00018 0.00072 2.07256 R21 2.90489 -0.00076 0.00113 -0.00373 -0.00229 2.90260 R22 2.66998 0.00084 -0.00403 -0.00226 -0.00629 2.66369 R23 2.07854 -0.00032 0.00076 0.00034 0.00110 2.07964 R24 2.92142 0.00172 -0.00156 0.00250 0.00115 2.92257 R25 2.63717 -0.00173 0.00211 0.00062 0.00274 2.63991 R26 2.08003 0.00107 -0.00110 0.00107 -0.00003 2.07999 R27 2.77777 0.00008 0.00436 0.00459 0.00895 2.78672 R28 2.67164 0.00067 -0.00334 -0.00252 -0.00602 2.66562 R29 2.07221 -0.00025 -0.00074 -0.00164 -0.00237 2.06984 R30 1.90655 -0.00043 0.00007 -0.00035 -0.00028 1.90627 R31 1.90586 -0.00049 0.00003 -0.00050 -0.00047 1.90539 R32 1.83267 -0.00019 0.00050 0.00014 0.00064 1.83332 R33 1.86105 0.00081 -0.00094 0.00049 -0.00045 1.86060 R34 3.02843 -0.00178 0.00111 -0.00113 -0.00002 3.02841 R35 1.83972 -0.00127 0.00065 -0.00042 0.00023 1.83994 R36 3.03910 -0.00000 0.00161 0.00162 0.00323 3.04233 R37 1.83981 -0.00142 0.00031 -0.00117 -0.00086 1.83894 R38 3.03283 -0.00027 0.00056 -0.00034 0.00022 3.03305 R39 1.83971 -0.00131 0.00016 -0.00134 -0.00119 1.83853 R40 3.03190 -0.00163 0.00249 0.00151 0.00400 3.03589 R41 1.84033 -0.00139 0.00051 -0.00085 -0.00034 1.83999 R42 2.77689 -0.00023 0.00083 0.00142 0.00225 2.77913 R43 2.78596 -0.00063 0.00050 0.00039 0.00089 2.78685 R44 2.78033 -0.00016 0.00093 0.00187 0.00279 2.78313 R45 3.02465 -0.00105 0.00213 0.00163 0.00376 3.02841 R46 3.11572 -0.00218 0.00097 0.00033 0.00131 3.11702 R47 3.07356 -0.00314 0.00200 0.00056 0.00256 3.07612 R48 3.08670 -0.00096 -0.00040 -0.00176 -0.00216 3.08453 R49 3.05964 -0.00144 -0.00419 -0.00948 -0.01367 3.04597 A1 2.24508 -0.00048 0.00104 0.00036 0.00121 2.24629 A2 2.01824 0.00014 -0.00051 -0.00008 -0.00083 2.01740 A3 2.01973 0.00035 -0.00048 0.00049 -0.00024 2.01949 A4 1.99017 0.00006 -0.00034 -0.00162 -0.00188 1.98829 A5 2.19372 0.00006 -0.00051 0.00028 -0.00042 2.19330 A6 2.09923 -0.00012 0.00100 0.00149 0.00230 2.10153 A7 1.87659 0.00056 -0.00028 0.00325 0.00296 1.87955 A8 1.92185 -0.00001 -0.00211 -0.00287 -0.00498 1.91687 A9 1.95577 -0.00027 0.00273 0.00288 0.00561 1.96138 A10 1.89580 -0.00020 0.00139 0.00102 0.00241 1.89822 A11 1.90751 -0.00019 -0.00039 -0.00219 -0.00260 1.90491 A12 1.90526 0.00010 -0.00131 -0.00205 -0.00335 1.90191 A13 2.02799 0.00000 -0.00009 -0.00135 -0.00145 2.02655 A14 2.31128 0.00019 0.00014 0.00198 0.00217 2.31345 A15 1.94388 -0.00019 -0.00002 -0.00064 -0.00071 1.94318 A16 2.13335 -0.00018 0.00072 0.00030 0.00104 2.13439 A17 2.07690 0.00026 -0.00070 -0.00065 -0.00138 2.07552 A18 2.07292 -0.00008 -0.00002 0.00034 0.00033 2.07326 A19 2.19884 -0.00054 0.00120 0.00292 0.00402 2.20286 A20 1.83409 0.00038 -0.00040 0.00010 -0.00015 1.83395 A21 2.25018 0.00017 -0.00086 -0.00302 -0.00398 2.24620 A22 1.98506 -0.00017 -0.00242 -0.00477 -0.00657 1.97849 A23 1.93918 -0.00020 0.00580 0.00611 0.01243 1.95161 A24 1.89485 -0.00011 -0.00051 -0.00083 -0.00171 1.89314 A25 1.84327 0.00013 -0.00256 -0.00931 -0.01335 1.82992 A26 1.93293 0.00025 0.00210 0.01043 0.01283 1.94576 A27 1.86488 0.00013 -0.00238 -0.00139 -0.00330 1.86158 A28 1.76341 0.00071 -0.00272 -0.00686 -0.01081 1.75260 A29 1.94586 0.00005 0.00009 0.00215 0.00232 1.94818 A30 1.96437 -0.00041 -0.00049 0.00257 0.00260 1.96697 A31 1.88678 -0.00038 -0.00015 -0.00542 -0.00529 1.88149 A32 1.94451 -0.00006 0.00128 0.00384 0.00559 1.95010 A33 1.94952 0.00012 0.00163 0.00260 0.00397 1.95349 A34 1.76142 -0.00006 0.00332 -0.00024 0.00185 1.76327 A35 1.97915 -0.00099 -0.00173 -0.00408 -0.00537 1.97377 A36 1.88254 -0.00015 0.00179 -0.00216 -0.00018 1.88237 A37 1.98988 0.00157 -0.00837 0.00212 -0.00564 1.98424 A38 1.88596 -0.00049 0.00497 0.00284 0.00786 1.89382 A39 1.95244 0.00005 0.00087 0.00138 0.00204 1.95448 A40 1.97128 0.00172 -0.00352 -0.00654 -0.00958 1.96170 A41 1.86971 -0.00037 0.00577 0.00428 0.00856 1.87828 A42 1.90790 -0.00012 -0.00677 -0.00228 -0.00888 1.89902 A43 1.89214 -0.00100 0.00493 0.00245 0.00805 1.90020 A44 1.89926 -0.00020 -0.00209 0.00087 -0.00166 1.89760 A45 1.92334 -0.00005 0.00210 0.00141 0.00389 1.92723 A46 2.08033 0.00006 -0.00067 -0.00078 -0.00181 2.07852 A47 2.09976 -0.00008 0.00030 -0.00052 -0.00058 2.09919 A48 2.10061 0.00001 -0.00048 -0.00082 -0.00166 2.09895 A49 2.06559 0.00003 0.00011 0.00083 0.00095 2.06654 A50 1.95194 0.00073 -0.00149 -0.00199 -0.00343 1.94851 A51 1.81117 0.00008 -0.00020 0.00012 -0.00016 1.81102 A52 1.84536 -0.00033 0.00111 0.00223 0.00296 1.84832 A53 2.21071 -0.00108 0.00708 0.01007 0.01629 2.22700 A54 2.22460 0.00140 -0.00564 -0.01030 -0.01683 2.20777 A55 1.88808 0.00019 0.00136 0.00162 0.00298 1.89106 A56 1.83156 0.00098 -0.00089 0.00451 0.00361 1.83518 A57 1.98293 -0.00055 0.00006 -0.00166 -0.00161 1.98133 A58 1.92700 0.00008 -0.00227 -0.00202 -0.00428 1.92271 A59 1.92880 -0.00007 0.00101 0.00254 0.00355 1.93236 A60 1.91404 0.00014 -0.00142 -0.00165 -0.00307 1.91097 A61 1.92302 -0.00008 0.00035 -0.00223 -0.00579 1.91723 A62 2.08526 -0.00127 0.00003 -0.00584 -0.00581 2.07945 A63 2.20156 -0.00437 0.00359 -0.01967 -0.01608 2.18549 A64 2.30444 -0.00226 0.01226 0.01067 0.02294 2.32737 A65 1.83994 -0.00061 -0.00572 -0.01319 -0.01889 1.82104 A66 2.00973 0.00036 0.00730 0.01457 0.02187 2.03161 A67 1.73366 0.00037 -0.00047 0.00185 0.00152 1.73519 A68 2.03762 -0.00000 -0.00255 -0.00514 -0.00757 2.03005 A69 1.76931 0.00045 0.00940 0.01956 0.02906 1.79837 A70 2.03280 -0.00053 -0.00763 -0.01653 -0.02411 2.00869 A71 2.05544 -0.00003 0.00181 0.00383 0.00563 2.06107 A72 1.78653 0.00001 0.00029 0.00291 0.00322 1.78975 A73 1.73145 0.00014 -0.00442 -0.00664 -0.01105 1.72040 A74 2.04250 -0.00027 -0.00095 -0.00441 -0.00537 2.03714 A75 2.03212 -0.00008 0.00049 -0.00093 -0.00043 2.03169 A76 1.76474 0.00033 0.00243 0.00554 0.00799 1.77273 A77 2.03075 -0.00019 -0.00047 -0.00220 -0.00258 2.02817 A78 1.80448 0.00098 0.00860 0.02326 0.03191 1.83640 A79 1.74492 -0.00046 -0.00301 -0.00806 -0.01108 1.73385 A80 2.04573 -0.00076 -0.00644 -0.01722 -0.02366 2.02207 A81 2.04182 0.00024 0.00315 0.00526 0.00836 2.05018 A82 1.74803 0.00035 -0.00094 0.00225 0.00136 1.74939 D1 0.00946 -0.00048 0.01865 -0.01910 -0.00047 0.00899 D2 3.13229 0.00064 -0.01590 0.03401 0.01806 -3.13284 D3 -0.00666 0.00044 -0.01413 0.02170 0.00750 0.00084 D4 -3.12948 -0.00068 0.02045 -0.03144 -0.01105 -3.14052 D5 0.01025 -0.00010 -0.00786 -0.00996 -0.01788 -0.00763 D6 3.13996 0.00004 0.00193 0.00497 0.00653 -3.13669 D7 -0.01407 0.00016 0.00829 0.01330 0.02164 0.00757 D8 -3.08379 0.00027 -0.02045 -0.01454 -0.03590 -3.11969 D9 3.13869 0.00003 -0.00090 -0.00073 -0.00134 3.13736 D10 0.06898 0.00014 -0.02963 -0.02858 -0.05888 0.01010 D11 -3.10480 -0.00012 0.00742 -0.00915 -0.00229 -3.10709 D12 1.10140 -0.00003 0.00821 0.00175 0.01057 1.11197 D13 -0.94450 0.00000 0.00807 0.00042 0.00845 -0.93605 D14 -1.04220 -0.00004 0.00775 -0.00762 -0.00044 -1.04264 D15 -3.11919 0.00005 0.00854 0.00328 0.01243 -3.10676 D16 1.11810 0.00008 0.00840 0.00195 0.01031 1.12840 D17 1.08199 -0.00010 0.00645 -0.01029 -0.00441 1.07758 D18 -0.99500 -0.00000 0.00724 0.00061 0.00845 -0.98654 D19 -3.04089 0.00003 0.00710 -0.00072 0.00633 -3.03456 D20 -2.83235 -0.00007 0.01128 0.02168 0.03297 -2.79938 D21 1.37149 -0.00026 0.01319 0.02271 0.03590 1.40739 D22 -0.70562 -0.00016 0.01419 0.02586 0.04004 -0.66558 D23 3.14035 0.00001 -0.00506 -0.00212 -0.00716 3.13319 D24 0.00291 0.00005 -0.00540 -0.00026 -0.00562 -0.00271 D25 -0.00970 -0.00002 -0.00154 -0.00331 -0.00475 -0.01444 D26 3.13605 0.00003 -0.00189 -0.00145 -0.00320 3.13285 D27 -0.00047 -0.00007 0.00992 0.00446 0.01429 0.01382 D28 3.12922 0.00006 0.00308 0.00400 0.00709 3.13631 D29 -3.13536 -0.00005 0.00714 0.00539 0.01236 -3.12300 D30 -0.00568 0.00008 0.00030 0.00493 0.00516 -0.00051 D31 -3.13599 0.00004 0.00112 0.00399 0.00508 -3.13091 D32 -0.00254 0.00001 0.00450 0.00284 0.00741 0.00487 D33 3.11146 -0.00009 -0.00688 -0.01727 -0.02412 3.08734 D34 0.04532 0.00001 0.00770 0.01496 0.02265 0.06797 D35 -0.03428 -0.00013 -0.00654 -0.01912 -0.02566 -0.05994 D36 -3.10042 -0.00003 0.00804 0.01311 0.02111 -3.07931 D37 -0.00685 0.00019 -0.00712 0.00654 -0.00053 -0.00737 D38 3.13876 0.00023 -0.00745 0.00833 0.00096 3.13972 D39 0.00193 -0.00015 -0.00101 -0.01369 -0.01458 -0.01265 D40 -3.12489 -0.00031 0.00749 -0.01315 -0.00572 -3.13061 D41 0.01113 -0.00013 -0.00473 -0.01024 -0.01501 -0.00388 D42 3.08008 -0.00038 0.02534 0.01902 0.04350 3.12358 D43 3.14034 -0.00000 -0.01185 -0.01067 -0.02238 3.11796 D44 -0.07389 -0.00025 0.01823 0.01859 0.03613 -0.03776 D45 -1.54595 -0.00001 0.01410 0.05524 0.06916 -1.47679 D46 2.73625 0.00003 0.01566 0.06419 0.07992 2.81617 D47 0.52976 0.00015 0.01379 0.05692 0.07059 0.60035 D48 0.58501 -0.00028 0.01811 0.05352 0.07154 0.65654 D49 -1.41599 -0.00024 0.01967 0.06247 0.08230 -1.33369 D50 2.66071 -0.00011 0.01779 0.05520 0.07297 2.73368 D51 2.59775 0.00007 0.01493 0.05185 0.06644 2.66419 D52 0.59675 0.00011 0.01649 0.06079 0.07720 0.67396 D53 -1.60973 0.00023 0.01461 0.05352 0.06787 -1.54186 D54 1.89336 0.00025 -0.04043 -0.08657 -0.12690 1.76647 D55 -0.26682 0.00049 -0.03925 -0.07829 -0.11745 -0.38426 D56 -2.32574 0.00008 -0.03927 -0.08503 -0.12409 -2.44982 D57 -0.65352 0.00028 0.00703 -0.01152 -0.00403 -0.65756 D58 -2.78888 -0.00108 0.01584 -0.01186 0.00423 -2.78465 D59 1.32211 -0.00034 0.01456 -0.00923 0.00542 1.32752 D60 1.39126 0.00052 0.00580 -0.01442 -0.00841 1.38285 D61 -0.74409 -0.00083 0.01461 -0.01476 -0.00015 -0.74425 D62 -2.91629 -0.00010 0.01333 -0.01213 0.00104 -2.91526 D63 -2.74350 0.00038 0.00856 -0.01237 -0.00345 -2.74694 D64 1.40433 -0.00097 0.01737 -0.01271 0.00481 1.40914 D65 -0.76787 -0.00024 0.01609 -0.01008 0.00600 -0.76187 D66 -1.24036 0.00030 0.05664 0.08186 0.13788 -1.10248 D67 3.11961 -0.00037 0.05989 0.09185 0.15235 -3.01122 D68 0.97424 -0.00012 0.05734 0.08905 0.14640 1.12064 D69 2.61062 -0.00077 -0.02122 -0.03176 -0.05318 2.55744 D70 0.52847 -0.00030 -0.02903 -0.03374 -0.06306 0.46541 D71 -1.55541 0.00004 -0.03116 -0.03663 -0.06769 -1.62310 D72 -1.54471 -0.00121 -0.02539 -0.03576 -0.06128 -1.60599 D73 2.65632 -0.00074 -0.03321 -0.03774 -0.07116 2.58516 D74 0.57245 -0.00040 -0.03534 -0.04063 -0.07579 0.49666 D75 0.63759 -0.00041 -0.02634 -0.03026 -0.05657 0.58102 D76 -1.44457 0.00006 -0.03415 -0.03224 -0.06645 -1.51101 D77 2.75474 0.00040 -0.03628 -0.03513 -0.07108 2.68366 D78 -3.04927 -0.00011 -0.01505 -0.02535 -0.04079 -3.09006 D79 1.23106 -0.00042 -0.01239 -0.02367 -0.03570 1.19536 D80 -0.91544 -0.00101 -0.01331 -0.03019 -0.04348 -0.95892 D81 -2.47700 0.00018 0.05405 0.05466 0.10926 -2.36773 D82 0.75179 0.00042 0.01854 0.02011 0.03922 0.79101 D83 -0.40785 0.00010 0.06236 0.05762 0.11938 -0.28848 D84 2.82093 0.00034 0.02685 0.02307 0.04933 2.87026 D85 1.68414 -0.00066 0.06656 0.06126 0.12784 1.81198 D86 -1.37025 -0.00042 0.03104 0.02671 0.05779 -1.31246 D87 -0.16787 -0.00007 0.04333 0.07138 0.11494 -0.05293 D88 -2.30027 -0.00134 0.04140 0.07531 0.11671 -2.18356 D89 1.90604 -0.00046 0.03976 0.07194 0.11151 2.01755 D90 0.96057 0.00004 -0.00043 0.00074 0.00035 0.96092 D91 -3.05048 -0.00021 -0.00313 -0.00628 -0.00947 -3.05995 D92 -0.86565 -0.00041 -0.00891 -0.01751 -0.02641 -0.89206 D93 2.19668 0.00051 0.08855 0.18694 0.27566 2.47234 D94 -0.05912 0.00056 0.08561 0.18265 0.26822 0.20910 D95 -2.28665 0.00089 0.08964 0.19181 0.28133 -2.00532 D96 0.63043 -0.00005 -0.00862 -0.01797 -0.02658 0.60385 D97 -1.63632 0.00032 -0.00891 -0.01735 -0.02628 -1.66260 D98 2.83844 -0.00007 -0.01035 -0.02204 -0.03239 2.80605 D99 0.02756 0.00051 0.08551 0.18169 0.26724 0.29480 D100 -2.24099 0.00084 0.08715 0.18654 0.27358 -1.96741 D101 2.24354 0.00036 0.08695 0.18098 0.26799 2.51154 D102 2.93999 -0.00003 -0.02646 -0.05856 -0.08503 2.85496 D103 0.66528 0.00019 -0.02843 -0.06297 -0.09140 0.57387 D104 -1.56089 0.00020 -0.03039 -0.06335 -0.09373 -1.65462 D105 -2.88214 -0.00098 -0.01361 -0.02092 -0.03449 -2.91663 D106 1.51724 -0.00055 -0.00973 -0.01225 -0.02207 1.49517 D107 -0.71341 -0.00056 -0.00899 -0.01042 -0.01935 -0.73276 D108 1.60237 -0.00040 -0.04511 -0.07668 -0.12192 1.48045 D109 -0.65707 -0.00043 -0.04723 -0.08118 -0.12827 -0.78534 D110 -2.88456 -0.00055 -0.04650 -0.07900 -0.12551 -3.01007 D111 -1.92979 -0.00069 -0.06332 -0.14094 -0.20429 -2.13409 D112 0.29407 -0.00068 -0.06408 -0.14163 -0.20570 0.08837 D113 2.52699 -0.00081 -0.06309 -0.14355 -0.20661 2.32038 D114 2.71657 0.00006 -0.02882 -0.06703 -0.09585 2.62072 D115 -1.35808 -0.00038 -0.02982 -0.07284 -0.10265 -1.46074 D116 0.87199 -0.00093 -0.03686 -0.08990 -0.12678 0.74522 Item Value Threshold Converged? Maximum Force 0.004371 0.002500 NO RMS Force 0.000672 0.001667 YES Maximum Displacement 1.589593 0.010000 NO RMS Displacement 0.360730 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.357149 0.000000 3 C 6.626022 4.116023 0.000000 4 C 2.667497 2.121165 5.539460 0.000000 5 C 2.307323 3.518177 6.756826 1.411186 0.000000 6 C 2.220267 2.203405 4.862006 1.397925 2.383733 7 C 6.368089 3.961353 1.523011 5.469040 6.752952 8 C 5.878204 4.638301 2.567012 5.666066 6.788698 9 C 4.344606 3.732862 3.122182 4.331943 5.356384 10 C 4.408528 2.563436 3.262001 3.645418 4.889464 11 N 3.537528 4.285570 7.696808 2.418836 1.350307 12 N 1.338272 4.434243 7.221186 2.376488 1.347848 13 N 1.338364 3.523102 5.491889 2.446793 2.819836 14 N 4.028338 1.313482 5.165021 1.382128 2.557279 15 N 3.560695 1.381959 3.842033 2.204101 3.522152 16 O 6.488845 5.404586 3.779525 6.452139 7.568232 17 O 4.008336 4.642064 4.480368 4.770209 5.550617 18 O 11.011563 8.667758 7.380591 9.362075 9.947988 19 O 9.892776 8.320488 6.430801 8.785368 9.309255 20 O 8.786048 4.941074 3.859453 6.666978 7.855167 21 O 11.607910 8.663389 5.651504 10.086514 11.130619 22 O 12.162422 9.971972 7.589582 10.823591 11.520214 23 O 7.124165 4.352846 3.058670 5.430920 6.401946 24 O 9.981838 7.898249 4.526586 8.956836 9.868827 25 O 5.692117 2.806066 2.450379 4.485080 5.842325 26 O 7.476678 4.186614 1.445844 5.915007 7.197183 27 O 10.047292 7.433668 5.258466 8.483190 9.331030 28 O 9.314742 6.234276 3.380574 7.727739 8.846581 29 P 10.845997 8.658608 6.652125 9.433053 10.101757 30 P 7.942225 4.649395 2.629739 6.170849 7.320495 31 P 10.134602 7.491007 4.506400 8.739017 9.721469 32 H 1.087361 5.391167 7.322785 3.754560 3.269658 33 H 5.415668 1.079433 3.846548 3.175895 4.551187 34 H 7.331109 5.185497 1.096903 6.483432 7.631151 35 H 5.813503 3.653098 1.093719 4.770870 5.892438 36 H 7.390191 4.736321 2.140262 6.414313 7.738697 37 H 6.322936 5.431336 2.699359 6.311818 7.341412 38 H 4.083971 3.640609 2.874032 4.023953 4.960829 39 H 4.598205 3.153324 4.217854 4.080659 5.244074 40 H 3.839573 5.271214 8.559120 3.321506 2.040936 41 H 4.354461 4.102086 7.626341 2.633228 2.052501 42 H 7.434139 6.042709 3.915535 7.265188 8.431348 43 H 3.046826 4.391717 4.952852 4.114687 4.734054 44 H 10.219934 7.867768 6.958274 8.498203 9.058860 45 H 10.324502 8.989093 6.800516 9.416106 9.919715 46 H 8.365204 4.400021 4.217828 6.079323 7.235160 47 H 12.206643 9.458154 6.222689 10.825533 11.843635 6 7 8 9 10 6 C 0.000000 7 C 4.555351 0.000000 8 C 4.484897 1.548957 0.000000 9 C 3.059720 2.370416 1.535988 0.000000 10 C 2.548415 2.329053 2.379054 1.546558 0.000000 11 N 3.646193 7.820948 8.001767 6.618711 6.058970 12 N 2.679305 7.123629 6.861445 5.346123 5.182612 13 N 1.345436 5.091798 4.597759 3.062622 3.100319 14 N 2.295735 5.186295 5.755483 4.670801 3.678562 15 N 1.378806 3.402440 3.651310 2.510867 1.474670 16 O 5.192448 2.448520 1.409566 2.381165 2.909339 17 O 3.380020 3.637154 2.448215 1.396981 2.465651 18 O 9.760344 8.848111 9.816500 9.838406 9.814332 19 O 8.917399 7.941669 8.573255 8.601032 8.956381 20 O 6.771734 4.782705 6.235317 6.491447 5.866635 21 O 9.933922 6.930391 7.994696 8.726538 8.803677 22 O 10.917797 9.087907 9.921649 10.271063 10.524823 23 O 5.491963 4.396147 5.410730 5.331588 5.179083 24 O 8.632729 5.936401 6.598288 7.218937 7.691784 25 O 3.664560 1.435234 2.366100 2.387912 1.410587 26 O 5.511037 2.397558 3.804357 4.314358 4.008529 27 O 8.569450 6.737085 7.737991 8.025292 8.080472 28 O 7.538295 4.695296 5.879184 6.461204 6.404864 29 P 9.604254 8.165017 9.025146 9.214926 9.390786 30 P 6.078212 3.888710 5.167384 5.443290 5.158914 31 P 8.573686 5.928641 6.891770 7.462560 7.639370 32 H 3.208285 7.019160 6.320032 4.819980 5.122338 33 H 3.226766 3.704275 4.695707 4.119387 2.838018 34 H 5.745275 2.157805 2.811449 3.661295 4.130224 35 H 4.171056 2.187273 2.864229 2.892749 3.134605 36 H 5.532870 1.096749 2.201470 3.320820 3.158849 37 H 5.151381 2.219451 1.100498 2.195936 3.350961 38 H 2.905907 2.699442 2.146464 1.100686 2.164275 39 H 2.953024 3.045042 2.884906 2.164186 1.095311 40 H 4.424447 8.703366 8.788536 7.362254 6.915518 41 H 4.006669 7.827338 8.200154 6.914808 6.206422 42 H 6.056330 2.636112 1.946556 3.229463 3.664651 43 H 2.743715 4.256756 3.267120 1.907829 2.664648 44 H 8.970680 8.386162 9.363719 9.268297 9.168033 45 H 9.448183 8.300525 8.813586 8.914291 9.412278 46 H 6.346899 5.025223 6.453628 6.498915 5.718551 47 H 10.612081 7.491500 8.439390 9.240529 9.444719 11 12 13 14 15 11 N 0.000000 12 N 2.322281 0.000000 13 N 4.169283 2.412899 0.000000 14 N 3.069735 3.717078 3.591233 0.000000 15 N 4.622578 4.035939 2.455801 2.259877 0.000000 16 O 8.821978 7.563876 5.186673 6.568409 4.359638 17 O 6.888558 5.221290 2.833410 5.410702 3.278034 18 O 9.944530 10.771067 10.602870 8.683221 9.331266 19 O 9.549368 9.856617 9.491205 8.430488 8.623219 20 O 8.238280 8.839199 7.896417 5.590816 5.726747 21 O 11.608245 11.847711 10.724818 9.334992 9.019941 22 O 11.756982 12.175037 11.604534 10.250760 10.377327 23 O 6.869017 7.189183 6.401971 4.769555 4.826877 24 O 10.492491 10.345959 9.169319 8.534445 7.936664 25 O 6.872856 6.336166 4.421444 4.100418 2.347376 26 O 7.961497 7.885544 6.386020 5.209203 4.364300 27 O 9.643714 10.082465 9.382826 7.801394 7.910070 28 O 9.408604 9.579138 8.383834 6.977208 6.579377 29 P 10.302718 10.794736 10.331988 8.859162 9.117191 30 P 7.866393 8.130351 7.036573 5.358600 5.122696 31 P 10.233465 10.376288 9.306015 8.105805 7.769795 32 H 4.378020 2.056777 2.058190 5.114758 4.480851 33 H 5.200427 5.510539 4.505030 2.131615 2.141288 34 H 8.589428 7.995714 6.219287 6.194564 4.821015 35 H 6.814326 6.337908 4.788880 4.521396 3.365281 36 H 8.777593 8.148835 6.091444 6.012042 4.303760 37 H 8.547446 7.329067 5.133352 6.468107 4.465164 38 H 6.169635 4.973610 2.952344 4.406865 2.571031 39 H 6.430035 5.439861 3.314644 4.194590 2.100329 40 H 1.008754 2.508577 4.719505 4.074000 5.513690 41 H 1.008289 3.239685 4.780110 2.796336 4.733015 42 H 9.656637 8.484521 6.125866 7.263568 5.121692 43 H 6.082961 4.293401 1.939674 4.950261 3.024973 44 H 9.012754 9.921657 9.848862 7.807440 8.585091 45 H 10.224852 10.367438 9.918989 9.148079 9.175555 46 H 7.519641 8.303891 7.551073 4.910614 5.365387 47 H 12.354638 12.494892 11.326127 10.142922 9.727678 16 17 18 19 20 16 O 0.000000 17 O 2.690589 0.000000 18 O 11.135173 11.068116 0.000000 19 O 9.946196 9.694234 2.537311 0.000000 20 O 7.211088 7.877484 5.444843 5.967276 0.000000 21 O 9.027919 10.038208 4.600043 4.671770 4.380201 22 O 11.185641 11.476399 2.612866 2.617971 6.377856 23 O 6.704515 6.633367 4.642192 4.212818 2.641968 24 O 7.785458 8.390938 4.815111 3.479928 4.995099 25 O 2.953373 3.576288 9.189100 8.525011 4.782252 26 O 4.823752 5.704885 6.745574 6.286763 2.502338 27 O 8.997618 9.315240 2.480746 2.551638 3.831275 28 O 6.977585 7.820395 4.861915 4.636756 2.453837 29 P 10.337776 10.427481 1.602565 1.609934 5.386026 30 P 6.315776 6.827885 5.183467 5.012256 1.605018 31 P 8.059745 8.751793 4.061049 3.553075 3.840238 32 H 6.837646 4.202044 11.790307 10.506858 9.736378 33 H 5.415282 5.186025 8.404301 8.261389 4.145465 34 H 3.983750 4.897534 7.376831 6.199597 4.392536 35 H 4.216757 4.221559 7.029077 5.955487 4.075081 36 H 2.601903 4.453066 9.239510 8.462809 4.858061 37 H 2.087219 2.912083 9.620352 8.154228 6.547180 38 H 3.308966 2.077083 8.994246 7.656753 6.169857 39 H 2.886556 2.536800 10.873470 10.051237 6.713114 40 H 9.604028 7.513181 10.506727 10.053603 9.160108 41 H 9.054889 7.354248 9.443434 9.293384 7.699328 42 H 0.970149 3.638663 11.248219 10.098724 7.228058 43 H 3.621550 0.984587 11.097295 9.753937 8.103699 44 H 10.688688 10.487482 0.973657 2.710368 4.987067 45 H 10.171715 9.949551 3.309980 0.973127 6.695912 46 H 7.422292 7.848596 5.652735 6.294872 0.972907 47 H 9.453130 10.505685 5.029893 4.858987 5.326487 21 22 23 24 25 21 O 0.000000 22 O 3.488877 0.000000 23 O 4.747907 5.624035 0.000000 24 O 2.615267 3.639919 3.963668 0.000000 25 O 7.748517 9.797481 4.587726 6.945547 0.000000 26 O 4.892684 7.118777 2.620747 4.445908 2.876816 27 O 2.569745 2.634535 3.115009 2.628669 7.296729 28 O 2.453509 4.801005 2.642030 2.637609 5.371164 29 P 3.584210 1.470655 4.353559 3.379892 8.738009 30 P 4.018024 5.811545 1.474739 3.796674 4.209057 31 P 1.606526 3.350392 3.399628 1.472769 6.739123 32 H 12.350421 12.831025 7.974914 10.576020 6.460975 33 H 8.079958 9.663185 4.110655 7.605217 2.533727 34 H 5.224310 7.210277 3.505780 3.854906 3.389096 35 H 6.009230 7.455888 2.585077 4.624788 2.725194 36 H 6.811756 9.323347 4.981469 6.118569 2.040919 37 H 7.696290 9.488764 5.475359 6.051444 3.320139 38 H 8.234864 9.470225 4.619827 6.563498 2.850442 39 H 9.747788 11.590034 6.235579 8.704529 2.065840 40 H 12.401668 12.346783 7.672414 11.196364 7.797868 41 H 11.216476 11.384388 6.534042 10.305269 6.838048 42 H 8.755201 11.128719 6.950862 7.654099 3.377279 43 H 10.469078 11.688700 6.717101 8.793525 3.967343 44 H 4.962720 3.445708 4.048322 5.012230 8.604647 45 H 4.886884 2.638591 4.913351 3.425813 9.006052 46 H 5.257755 6.928766 2.749563 5.742553 4.754810 47 H 0.973679 3.396888 5.496719 2.633047 8.421035 26 27 28 29 30 26 O 0.000000 27 O 4.625883 0.000000 28 O 2.506350 2.485979 0.000000 29 P 6.181243 1.649458 4.096404 0.000000 30 P 1.602568 3.210843 1.632264 4.767693 0.000000 31 P 3.963682 1.627814 1.611859 2.909881 2.978988 32 H 8.291610 10.814529 10.104210 11.551872 8.804897 33 H 3.593203 7.058205 5.667684 8.402224 4.100333 34 H 2.076956 5.112510 3.253247 6.434452 3.035861 35 H 2.079384 5.137427 3.717436 6.386559 2.726480 36 H 2.572031 7.008200 4.735748 8.514333 4.170208 37 H 4.071331 7.500553 5.771602 8.685214 5.296564 38 H 4.112490 7.296860 6.002022 8.377053 4.975136 39 H 4.903342 9.129113 7.362226 10.466950 6.136248 40 H 8.880637 10.349220 10.253370 10.894814 8.744343 41 H 7.707374 9.238752 9.054098 9.918662 7.493059 42 H 4.837060 9.000530 6.852507 10.381008 6.381645 43 H 6.110870 9.519332 8.201829 10.562434 7.085613 44 H 6.326443 2.594860 4.738578 2.182127 4.750165 45 H 6.786187 3.165986 5.097110 2.149167 5.637524 46 H 2.968765 4.373658 3.318702 5.814392 2.151131 47 H 5.616300 3.160216 3.246649 3.836285 4.845068 31 32 33 34 35 31 P 0.000000 32 H 10.850453 0.000000 33 H 7.049731 6.433058 0.000000 34 H 4.107376 7.929796 4.942181 0.000000 35 H 4.667701 6.524202 3.624603 1.783100 0.000000 36 H 6.035349 8.033787 4.286248 2.501353 3.070304 37 H 6.562190 6.666037 5.518364 2.526055 2.954816 38 H 6.859135 4.597979 4.117555 3.375279 2.298770 39 H 8.646375 5.224801 3.414272 5.033207 4.202737 40 H 10.994620 4.487897 6.202812 9.409036 7.635760 41 H 9.912217 5.272245 4.875563 8.557931 6.786610 42 H 7.926095 7.796344 5.907464 3.953045 4.559311 43 H 9.114747 3.229208 5.109986 5.469501 4.506801 44 H 4.218595 11.028281 7.643610 7.083346 6.523796 45 H 3.838841 10.863627 8.957799 6.427356 6.361264 46 H 4.626590 9.362053 3.607261 4.919379 4.263683 47 H 2.138410 12.896783 8.913937 5.652758 6.588983 36 37 38 39 40 36 H 0.000000 37 H 2.766652 0.000000 38 H 3.766105 2.407340 0.000000 39 H 3.642419 3.929200 3.027226 0.000000 40 H 9.686030 9.282894 6.880731 7.257765 0.000000 41 H 8.728864 8.778347 6.462512 6.627281 1.749101 42 H 2.400000 2.364667 4.054442 3.670439 10.465299 43 H 5.160968 3.728288 2.258363 2.737290 6.649553 44 H 8.845007 9.246460 8.419600 10.216877 9.579051 45 H 8.802975 8.282399 7.965986 10.503137 10.699304 46 H 5.217119 6.871371 6.172029 6.533288 8.447253 47 H 7.352542 8.031638 8.737729 10.388329 13.123307 41 42 43 44 45 41 H 0.000000 42 H 9.834578 0.000000 43 H 6.627572 4.580526 0.000000 44 H 8.490238 10.867390 10.458375 0.000000 45 H 10.035874 10.291104 10.050140 3.625835 0.000000 46 H 6.916577 7.543883 7.969814 5.056196 7.096016 47 H 12.004339 9.135820 10.972185 5.516099 4.886032 46 47 46 H 0.000000 47 H 6.209350 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.561351 1.831681 -1.596104 2 6 0 -2.987779 0.623330 1.705617 3 6 0 -0.301528 -1.913364 -0.108462 4 6 0 -4.079494 2.073908 0.608655 5 6 0 -4.707945 3.206549 0.048637 6 6 0 -4.293685 0.861292 -0.053070 7 6 0 -1.530159 -2.749370 0.224890 8 6 0 -2.397126 -3.087800 -1.013294 9 6 0 -3.259438 -1.819911 -1.103482 10 6 0 -3.500321 -1.518815 0.394236 11 7 0 -4.593006 4.437545 0.591562 12 7 0 -5.454476 3.054637 -1.063257 13 7 0 -5.023218 0.682964 -1.169393 14 7 0 -3.262310 1.907791 1.710877 15 7 0 -3.582696 -0.072586 0.670443 16 8 0 -3.256685 -4.176693 -0.763598 17 8 0 -4.435059 -2.007780 -1.834354 18 8 0 5.234598 2.953782 0.259403 19 8 0 4.319167 2.154414 -1.967915 20 8 0 1.732154 -0.364466 2.782978 21 8 0 5.300572 -1.634390 0.583015 22 8 0 6.571402 1.154804 -1.083615 23 8 0 1.174484 0.709967 0.434662 24 8 0 3.921659 -1.284309 -1.611447 25 8 0 -2.417681 -2.060672 1.118140 26 8 0 0.437761 -1.710648 1.117434 27 8 0 4.272155 0.672319 0.108629 28 8 0 2.885791 -1.266828 0.814177 29 15 0 5.249659 1.697911 -0.735975 30 15 0 1.493668 -0.508115 1.202291 31 15 0 4.092410 -0.916688 -0.195556 32 1 0 -6.167084 1.763004 -2.496506 33 1 0 -2.370762 0.108648 2.426428 34 1 0 0.335188 -2.454588 -0.819000 35 1 0 -0.562892 -0.940626 -0.534716 36 1 0 -1.201913 -3.657076 0.745643 37 1 0 -1.797173 -3.238159 -1.923540 38 1 0 -2.635830 -1.017030 -1.525387 39 1 0 -4.440006 -1.989714 0.702377 40 1 0 -5.023610 5.221477 0.125069 41 1 0 -3.997436 4.586781 1.391356 42 1 0 -2.713138 -4.960700 -0.587309 43 1 0 -4.866911 -1.123293 -1.858839 44 1 0 4.338697 3.233791 0.518178 45 1 0 4.691880 1.832302 -2.807144 46 1 0 1.155197 0.323894 3.156917 47 1 0 5.920097 -2.018782 -0.062341 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1848832 0.0597350 0.0512168 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4018.2214849648 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65754625 A.U. after 15 cycles Convg = 0.3204D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004520533 RMS 0.000930939 Step number 17 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.51D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00156 0.00263 0.00403 0.00611 0.01148 Eigenvalues --- 0.01403 0.01710 0.01995 0.02106 0.02188 Eigenvalues --- 0.02239 0.02319 0.02346 0.02388 0.02424 Eigenvalues --- 0.02494 0.02875 0.02933 0.03072 0.03391 Eigenvalues --- 0.03837 0.04191 0.04360 0.04884 0.05280 Eigenvalues --- 0.05341 0.05363 0.05387 0.05418 0.05483 Eigenvalues --- 0.05496 0.05511 0.05573 0.05611 0.05681 Eigenvalues --- 0.05827 0.05908 0.06199 0.06425 0.07435 Eigenvalues --- 0.07695 0.09320 0.10215 0.11623 0.13558 Eigenvalues --- 0.13693 0.13832 0.13849 0.13897 0.14414 Eigenvalues --- 0.14587 0.14782 0.15245 0.15952 0.15984 Eigenvalues --- 0.15999 0.16000 0.16000 0.16007 0.16010 Eigenvalues --- 0.16022 0.16122 0.16443 0.16729 0.16908 Eigenvalues --- 0.17612 0.18150 0.18447 0.20568 0.21027 Eigenvalues --- 0.21382 0.21401 0.21767 0.21896 0.22085 Eigenvalues --- 0.22149 0.23564 0.23691 0.24408 0.24730 Eigenvalues --- 0.25000 0.25008 0.25036 0.25132 0.25862 Eigenvalues --- 0.26328 0.27517 0.28392 0.29650 0.33897 Eigenvalues --- 0.34045 0.34175 0.34204 0.34249 0.34285 Eigenvalues --- 0.38453 0.38758 0.39451 0.40089 0.41615 Eigenvalues --- 0.42007 0.43292 0.44024 0.44319 0.46489 Eigenvalues --- 0.48046 0.50265 0.51067 0.51148 0.51706 Eigenvalues --- 0.52003 0.53209 0.54295 0.55428 0.56546 Eigenvalues --- 0.60271 0.61320 0.62218 0.64623 0.76114 Eigenvalues --- 0.76824 0.76996 0.77450 0.79747 0.92583 Eigenvalues --- 0.93367 0.94495 0.96287 0.97254 0.98915 Eigenvalues --- 0.99024 0.99197 0.99558 1.00190 1.01312 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.790 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.81887 0.18113 Cosine: 0.790 > 0.500 Length: 1.269 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.11935324 RMS(Int)= 0.00092937 Iteration 2 RMS(Cart)= 0.00256271 RMS(Int)= 0.00002353 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00002353 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002353 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52897 -0.00035 -0.00019 0.00050 0.00031 2.52928 R2 2.52914 0.00080 0.00007 0.00063 0.00071 2.52985 R3 2.05481 0.00021 0.00015 -0.00005 0.00010 2.05491 R4 2.48212 -0.00061 -0.00071 0.00065 -0.00006 2.48206 R5 2.61152 0.00075 0.00098 -0.00043 0.00054 2.61206 R6 2.03983 0.00034 0.00030 -0.00008 0.00022 2.04005 R7 2.87807 0.00068 -0.00023 0.00128 0.00105 2.87913 R8 2.73225 0.00141 0.00021 0.00134 0.00155 2.73380 R9 2.07285 0.00001 -0.00000 -0.00001 -0.00001 2.07284 R10 2.06683 -0.00052 -0.00002 -0.00097 -0.00098 2.06585 R11 2.66676 0.00029 -0.00013 0.00056 0.00043 2.66718 R12 2.64169 0.00016 -0.00005 0.00009 0.00005 2.64174 R13 2.61184 -0.00017 0.00041 -0.00106 -0.00064 2.61120 R14 2.55171 0.00014 0.00009 0.00002 0.00011 2.55182 R15 2.54706 0.00026 -0.00007 0.00030 0.00022 2.54729 R16 2.54250 0.00092 0.00014 0.00016 0.00030 2.54281 R17 2.60557 0.00075 0.00085 -0.00242 -0.00158 2.60398 R18 2.92710 -0.00149 -0.00067 -0.00134 -0.00206 2.92505 R19 2.71220 0.00189 0.00108 0.00263 0.00369 2.71589 R20 2.07256 -0.00036 -0.00013 -0.00035 -0.00049 2.07207 R21 2.90260 0.00088 0.00041 0.00028 0.00070 2.90329 R22 2.66369 0.00237 0.00114 0.00322 0.00436 2.66806 R23 2.07964 -0.00044 -0.00020 -0.00081 -0.00101 2.07863 R24 2.92257 0.00360 -0.00021 0.00431 0.00414 2.92671 R25 2.63991 -0.00241 -0.00050 -0.00404 -0.00454 2.63537 R26 2.07999 0.00071 0.00001 0.00262 0.00263 2.08262 R27 2.78672 -0.00114 -0.00162 -0.00282 -0.00444 2.78228 R28 2.66562 0.00135 0.00109 0.00210 0.00323 2.66885 R29 2.06984 0.00008 0.00043 -0.00040 0.00003 2.06987 R30 1.90627 -0.00020 0.00005 -0.00039 -0.00034 1.90593 R31 1.90539 -0.00023 0.00009 -0.00048 -0.00039 1.90500 R32 1.83332 -0.00022 -0.00012 -0.00037 -0.00048 1.83283 R33 1.86060 0.00023 0.00008 -0.00044 -0.00036 1.86024 R34 3.02841 -0.00443 0.00000 -0.00348 -0.00348 3.02493 R35 1.83994 -0.00083 -0.00004 -0.00104 -0.00108 1.83886 R36 3.04233 -0.00115 -0.00059 0.00021 -0.00038 3.04195 R37 1.83894 -0.00069 0.00016 -0.00147 -0.00131 1.83763 R38 3.03305 -0.00155 -0.00004 -0.00096 -0.00100 3.03205 R39 1.83853 -0.00075 0.00021 -0.00159 -0.00138 1.83715 R40 3.03589 -0.00372 -0.00072 -0.00233 -0.00305 3.03284 R41 1.83999 -0.00073 0.00006 -0.00140 -0.00134 1.83864 R42 2.77913 -0.00027 -0.00041 0.00038 -0.00003 2.77910 R43 2.78685 -0.00068 -0.00016 -0.00038 -0.00054 2.78632 R44 2.78313 0.00005 -0.00051 0.00071 0.00020 2.78333 R45 3.02841 -0.00177 -0.00068 -0.00060 -0.00128 3.02713 R46 3.11702 -0.00291 -0.00024 -0.00335 -0.00359 3.11344 R47 3.07612 -0.00410 -0.00046 -0.00452 -0.00498 3.07114 R48 3.08453 -0.00044 0.00039 -0.00124 -0.00085 3.08369 R49 3.04597 -0.00058 0.00248 -0.00364 -0.00117 3.04480 A1 2.24629 -0.00086 -0.00022 -0.00120 -0.00144 2.24485 A2 2.01740 0.00027 0.00015 -0.00009 0.00003 2.01743 A3 2.01949 0.00059 0.00004 0.00129 0.00130 2.02079 A4 1.98829 0.00038 0.00034 -0.00086 -0.00052 1.98776 A5 2.19330 0.00014 0.00008 0.00134 0.00144 2.19474 A6 2.10153 -0.00052 -0.00042 -0.00049 -0.00088 2.10065 A7 1.87955 -0.00001 -0.00054 0.00139 0.00086 1.88040 A8 1.91687 0.00036 0.00090 -0.00055 0.00036 1.91723 A9 1.96138 -0.00034 -0.00102 -0.00096 -0.00198 1.95940 A10 1.89822 -0.00031 -0.00044 -0.00101 -0.00145 1.89677 A11 1.90491 0.00024 0.00047 0.00091 0.00138 1.90629 A12 1.90191 0.00005 0.00061 0.00021 0.00082 1.90272 A13 2.02655 -0.00009 0.00026 -0.00174 -0.00148 2.02507 A14 2.31345 0.00026 -0.00039 0.00234 0.00195 2.31540 A15 1.94318 -0.00018 0.00013 -0.00061 -0.00048 1.94270 A16 2.13439 -0.00031 -0.00019 -0.00043 -0.00062 2.13377 A17 2.07552 0.00060 0.00025 0.00054 0.00079 2.07632 A18 2.07326 -0.00029 -0.00006 -0.00010 -0.00017 2.07309 A19 2.20286 -0.00085 -0.00073 0.00182 0.00110 2.20396 A20 1.83395 0.00031 0.00003 0.00057 0.00058 1.83453 A21 2.24620 0.00054 0.00072 -0.00235 -0.00163 2.24457 A22 1.97849 0.00044 0.00119 -0.00002 0.00119 1.97968 A23 1.95161 -0.00022 -0.00225 0.00189 -0.00031 1.95130 A24 1.89314 -0.00050 0.00031 -0.00504 -0.00476 1.88838 A25 1.82992 0.00010 0.00242 0.00462 0.00693 1.83685 A26 1.94576 0.00004 -0.00232 0.00031 -0.00200 1.94376 A27 1.86158 0.00015 0.00060 -0.00150 -0.00089 1.86069 A28 1.75260 0.00132 0.00196 0.00806 0.00993 1.76253 A29 1.94818 -0.00030 -0.00042 -0.00210 -0.00252 1.94567 A30 1.96697 -0.00055 -0.00047 0.00039 -0.00006 1.96691 A31 1.88149 -0.00015 0.00096 -0.00068 0.00032 1.88181 A32 1.95010 -0.00023 -0.00101 -0.00052 -0.00153 1.94857 A33 1.95349 0.00003 -0.00072 -0.00401 -0.00476 1.94873 A34 1.76327 -0.00053 -0.00034 0.00111 0.00077 1.76404 A35 1.97377 -0.00009 0.00097 -0.00365 -0.00271 1.97106 A36 1.88237 0.00005 0.00003 0.00007 0.00009 1.88246 A37 1.98424 0.00154 0.00102 0.01149 0.01254 1.99678 A38 1.89382 -0.00017 -0.00142 -0.00565 -0.00708 1.88675 A39 1.95448 -0.00081 -0.00037 -0.00345 -0.00380 1.95068 A40 1.96170 0.00271 0.00174 0.00519 0.00691 1.96860 A41 1.87828 -0.00075 -0.00155 -0.00129 -0.00281 1.87547 A42 1.89902 0.00059 0.00161 0.00529 0.00690 1.90592 A43 1.90020 -0.00111 -0.00146 -0.00568 -0.00715 1.89305 A44 1.89760 -0.00092 0.00030 -0.00146 -0.00120 1.89640 A45 1.92723 -0.00054 -0.00070 -0.00212 -0.00284 1.92439 A46 2.07852 0.00014 0.00033 0.00003 0.00041 2.07893 A47 2.09919 -0.00016 0.00010 -0.00096 -0.00080 2.09838 A48 2.09895 0.00001 0.00030 -0.00066 -0.00031 2.09864 A49 2.06654 0.00013 -0.00017 0.00081 0.00065 2.06719 A50 1.94851 0.00107 0.00062 -0.00025 0.00038 1.94889 A51 1.81102 0.00027 0.00003 0.00040 0.00042 1.81144 A52 1.84832 -0.00078 -0.00054 0.00054 0.00002 1.84834 A53 2.22700 -0.00223 -0.00295 0.00157 -0.00132 2.22568 A54 2.20777 0.00300 0.00305 -0.00220 0.00092 2.20869 A55 1.89106 0.00005 -0.00054 0.00197 0.00143 1.89249 A56 1.83518 -0.00038 -0.00065 0.00420 0.00355 1.83873 A57 1.98133 -0.00102 0.00029 -0.00492 -0.00463 1.97669 A58 1.92271 0.00081 0.00078 0.00394 0.00472 1.92743 A59 1.93236 -0.00013 -0.00064 0.00036 -0.00029 1.93207 A60 1.91097 0.00091 0.00056 0.00540 0.00596 1.91693 A61 1.91723 0.00033 0.00105 0.00433 0.00531 1.92254 A62 2.07945 0.00029 0.00105 -0.00124 -0.00019 2.07926 A63 2.18549 -0.00452 0.00291 -0.01892 -0.01601 2.16948 A64 2.32737 -0.00258 -0.00415 -0.00297 -0.00713 2.32024 A65 1.82104 -0.00092 0.00342 -0.00840 -0.00497 1.81607 A66 2.03161 -0.00005 -0.00396 0.00661 0.00265 2.03425 A67 1.73519 0.00088 -0.00028 0.00360 0.00330 1.73849 A68 2.03005 0.00091 0.00137 0.00216 0.00351 2.03356 A69 1.79837 -0.00050 -0.00526 0.00425 -0.00103 1.79734 A70 2.00869 -0.00041 0.00437 -0.00831 -0.00396 2.00474 A71 2.06107 -0.00013 -0.00102 0.00079 -0.00022 2.06084 A72 1.78975 0.00025 -0.00058 0.00181 0.00122 1.79097 A73 1.72040 0.00022 0.00200 -0.00195 0.00005 1.72045 A74 2.03714 -0.00038 0.00097 -0.00317 -0.00220 2.03494 A75 2.03169 0.00015 0.00008 0.00131 0.00138 2.03308 A76 1.77273 -0.00001 -0.00145 0.00156 0.00011 1.77284 A77 2.02817 0.00080 0.00047 0.00352 0.00398 2.03215 A78 1.83640 -0.00011 -0.00578 0.00715 0.00136 1.83776 A79 1.73385 -0.00018 0.00201 -0.00266 -0.00065 1.73319 A80 2.02207 -0.00076 0.00429 -0.00962 -0.00534 2.01673 A81 2.05018 -0.00030 -0.00151 0.00180 0.00029 2.05048 A82 1.74939 0.00061 -0.00025 0.00092 0.00067 1.75006 D1 0.00899 -0.00023 0.00009 0.00427 0.00436 0.01335 D2 -3.13284 -0.00009 -0.00327 -0.00900 -0.01225 3.13809 D3 0.00084 0.00001 -0.00136 -0.00600 -0.00734 -0.00650 D4 -3.14052 -0.00013 0.00200 0.00728 0.00930 -3.13122 D5 -0.00763 0.00064 0.00324 0.00535 0.00859 0.00096 D6 -3.13669 0.00014 -0.00118 0.00601 0.00487 -3.13182 D7 0.00757 -0.00062 -0.00392 -0.00285 -0.00677 0.00080 D8 -3.11969 0.00011 0.00650 0.00376 0.01038 -3.10930 D9 3.13736 -0.00015 0.00024 -0.00345 -0.00325 3.13410 D10 0.01010 0.00058 0.01067 0.00315 0.01391 0.02400 D11 -3.10709 0.00013 0.00041 -0.00445 -0.00407 -3.11116 D12 1.11197 -0.00014 -0.00192 -0.01173 -0.01362 1.09836 D13 -0.93605 0.00012 -0.00153 -0.00786 -0.00939 -0.94544 D14 -1.04264 -0.00004 0.00008 -0.00516 -0.00511 -1.04775 D15 -3.10676 -0.00032 -0.00225 -0.01244 -0.01466 -3.12142 D16 1.12840 -0.00006 -0.00187 -0.00856 -0.01043 1.11798 D17 1.07758 0.00005 0.00080 -0.00592 -0.00515 1.07243 D18 -0.98654 -0.00023 -0.00153 -0.01320 -0.01469 -1.00124 D19 -3.03456 0.00003 -0.00115 -0.00932 -0.01047 -3.04503 D20 -2.79938 -0.00020 -0.00597 -0.01056 -0.01654 -2.81591 D21 1.40739 -0.00045 -0.00650 -0.01014 -0.01665 1.39074 D22 -0.66558 -0.00047 -0.00725 -0.01034 -0.01759 -0.68317 D23 3.13319 0.00005 0.00130 -0.00222 -0.00092 3.13227 D24 -0.00271 0.00008 0.00102 -0.00356 -0.00255 -0.00525 D25 -0.01444 -0.00008 0.00086 -0.00350 -0.00265 -0.01709 D26 3.13285 -0.00006 0.00058 -0.00484 -0.00428 3.12857 D27 0.01382 -0.00034 -0.00259 0.00158 -0.00099 0.01282 D28 3.13631 -0.00004 -0.00128 0.00335 0.00206 3.13837 D29 -3.12300 -0.00024 -0.00224 0.00258 0.00036 -3.12264 D30 -0.00051 0.00007 -0.00094 0.00435 0.00342 0.00291 D31 -3.13091 -0.00029 -0.00092 -0.00467 -0.00559 -3.13650 D32 0.00487 -0.00042 -0.00134 -0.00591 -0.00727 -0.00240 D33 3.08734 -0.00009 0.00437 -0.00996 -0.00560 3.08175 D34 0.06797 0.00004 -0.00410 0.00493 0.00082 0.06879 D35 -0.05994 -0.00011 0.00465 -0.00862 -0.00397 -0.06391 D36 -3.07931 0.00001 -0.00382 0.00627 0.00245 -3.07686 D37 -0.00737 0.00016 0.00010 0.00105 0.00114 -0.00623 D38 3.13972 0.00019 -0.00017 -0.00024 -0.00043 3.13929 D39 -0.01265 0.00029 0.00264 0.00278 0.00541 -0.00724 D40 -3.13061 -0.00008 0.00104 0.00055 0.00160 -3.12901 D41 -0.00388 0.00031 0.00272 -0.00101 0.00172 -0.00217 D42 3.12358 -0.00047 -0.00788 -0.00748 -0.01525 3.10834 D43 3.11796 0.00060 0.00405 0.00088 0.00491 3.12287 D44 -0.03776 -0.00018 -0.00654 -0.00559 -0.01205 -0.04981 D45 -1.47679 -0.00034 -0.01253 -0.03302 -0.04554 -1.52233 D46 2.81617 -0.00074 -0.01448 -0.03561 -0.05008 2.76608 D47 0.60035 -0.00009 -0.01279 -0.02877 -0.04156 0.55879 D48 0.65654 -0.00029 -0.01296 -0.02755 -0.04049 0.61605 D49 -1.33369 -0.00069 -0.01491 -0.03015 -0.04503 -1.37872 D50 2.73368 -0.00004 -0.01322 -0.02331 -0.03651 2.69717 D51 2.66419 -0.00004 -0.01203 -0.02659 -0.03862 2.62556 D52 0.67396 -0.00044 -0.01398 -0.02918 -0.04317 0.63079 D53 -1.54186 0.00021 -0.01229 -0.02234 -0.03464 -1.57650 D54 1.76647 0.00100 0.02298 0.03802 0.06103 1.82750 D55 -0.38426 0.00052 0.02127 0.03393 0.05521 -0.32906 D56 -2.44982 0.00036 0.02248 0.03204 0.05455 -2.39527 D57 -0.65756 0.00027 0.00073 0.01210 0.01285 -0.64470 D58 -2.78465 -0.00120 -0.00077 -0.00052 -0.00126 -2.78592 D59 1.32752 -0.00014 -0.00098 0.00635 0.00538 1.33290 D60 1.38285 0.00048 0.00152 0.01317 0.01470 1.39755 D61 -0.74425 -0.00099 0.00003 0.00055 0.00058 -0.74366 D62 -2.91526 0.00007 -0.00019 0.00742 0.00722 -2.90803 D63 -2.74694 0.00026 0.00062 0.00732 0.00797 -2.73897 D64 1.40914 -0.00121 -0.00087 -0.00529 -0.00615 1.40300 D65 -0.76187 -0.00014 -0.00109 0.00157 0.00050 -0.76137 D66 -1.10248 0.00036 -0.02498 0.01437 -0.01065 -1.11313 D67 -3.01122 -0.00097 -0.02760 0.00624 -0.02131 -3.03253 D68 1.12064 -0.00060 -0.02652 0.00996 -0.01655 1.10408 D69 2.55744 -0.00086 0.00963 0.00109 0.01069 2.56813 D70 0.46541 -0.00063 0.01142 0.00584 0.01725 0.48265 D71 -1.62310 0.00011 0.01226 0.00615 0.01841 -1.60469 D72 -1.60599 -0.00054 0.01110 0.00312 0.01423 -1.59176 D73 2.58516 -0.00031 0.01289 0.00787 0.02078 2.60595 D74 0.49666 0.00043 0.01373 0.00819 0.02194 0.51860 D75 0.58102 -0.00062 0.01025 0.00252 0.01276 0.59378 D76 -1.51101 -0.00039 0.01204 0.00727 0.01931 -1.49170 D77 2.68366 0.00035 0.01287 0.00759 0.02047 2.70413 D78 -3.09006 0.00026 0.00739 -0.04693 -0.03954 -3.12960 D79 1.19536 -0.00004 0.00647 -0.05356 -0.04710 1.14826 D80 -0.95892 -0.00036 0.00788 -0.05216 -0.04428 -1.00320 D81 -2.36773 0.00026 -0.01979 0.01927 -0.00052 -2.36825 D82 0.79101 0.00118 -0.00710 0.02715 0.02004 0.81105 D83 -0.28848 0.00028 -0.02162 0.01713 -0.00450 -0.29297 D84 2.87026 0.00120 -0.00894 0.02500 0.01606 2.88632 D85 1.81198 -0.00158 -0.02316 0.01032 -0.01282 1.79916 D86 -1.31246 -0.00066 -0.01047 0.01819 0.00773 -1.30473 D87 -0.05293 -0.00018 -0.02082 -0.02540 -0.04622 -0.09915 D88 -2.18356 -0.00236 -0.02114 -0.02755 -0.04870 -2.23225 D89 2.01755 -0.00022 -0.02020 -0.02097 -0.04118 1.97637 D90 0.96092 -0.00038 -0.00006 -0.00607 -0.00614 0.95478 D91 -3.05995 0.00001 0.00172 -0.00545 -0.00373 -3.06368 D92 -0.89206 0.00010 0.00478 -0.00963 -0.00485 -0.89690 D93 2.47234 0.00051 -0.04993 0.06891 0.01895 2.49129 D94 0.20910 0.00069 -0.04858 0.06563 0.01705 0.22615 D95 -2.00532 0.00102 -0.05096 0.07162 0.02068 -1.98464 D96 0.60385 -0.00020 0.00482 -0.00479 0.00002 0.60387 D97 -1.66260 0.00018 0.00476 -0.00268 0.00208 -1.66052 D98 2.80605 0.00009 0.00587 -0.00418 0.00169 2.80774 D99 0.29480 0.00039 -0.04841 0.06187 0.01346 0.30826 D100 -1.96741 0.00090 -0.04955 0.06600 0.01647 -1.95094 D101 2.51154 0.00034 -0.04854 0.06420 0.01565 2.52719 D102 2.85496 0.00029 0.01540 -0.00537 0.01003 2.86499 D103 0.57387 0.00053 0.01656 -0.00567 0.01088 0.58476 D104 -1.65462 0.00058 0.01698 -0.00655 0.01043 -1.64420 D105 -2.91663 -0.00098 0.00625 -0.03386 -0.02762 -2.94424 D106 1.49517 -0.00015 0.00400 -0.02710 -0.02308 1.47209 D107 -0.73276 -0.00066 0.00351 -0.02770 -0.02421 -0.75697 D108 1.48045 0.00059 0.02208 -0.03018 -0.00808 1.47238 D109 -0.78534 0.00019 0.02323 -0.03375 -0.01054 -0.79588 D110 -3.01007 0.00057 0.02273 -0.03096 -0.00822 -3.01829 D111 -2.13409 -0.00018 0.03700 -0.04806 -0.01106 -2.14514 D112 0.08837 -0.00009 0.03726 -0.04777 -0.01051 0.07786 D113 2.32038 -0.00049 0.03742 -0.04979 -0.01237 2.30801 D114 2.62072 -0.00012 0.01736 -0.01983 -0.00246 2.61826 D115 -1.46074 0.00058 0.01859 -0.01633 0.00226 -1.45848 D116 0.74522 -0.00010 0.02296 -0.02684 -0.00388 0.74134 Item Value Threshold Converged? Maximum Force 0.004521 0.002500 NO RMS Force 0.000931 0.001667 YES Maximum Displacement 0.598756 0.010000 NO RMS Displacement 0.119092 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.358038 0.000000 3 C 6.743386 4.194301 0.000000 4 C 2.669537 2.121220 5.654718 0.000000 5 C 2.308011 3.518756 6.885762 1.411413 0.000000 6 C 2.220995 2.202985 4.964418 1.397950 2.382845 7 C 6.404194 3.984684 1.523568 5.505805 6.794693 8 C 5.899123 4.645953 2.567564 5.684470 6.810992 9 C 4.363916 3.738062 3.163780 4.347624 5.374818 10 C 4.406288 2.560732 3.302938 3.642986 4.886397 11 N 3.538043 4.286643 7.830909 2.418670 1.350363 12 N 1.338437 4.434617 7.350363 2.377342 1.347967 13 N 1.338739 3.522607 5.594632 2.447639 2.819486 14 N 4.029770 1.313450 5.263526 1.381789 2.558270 15 N 3.560139 1.382243 3.917970 2.203950 3.521425 16 O 6.491323 5.419734 3.772252 6.464025 7.577620 17 O 4.015633 4.648839 4.513166 4.779299 5.558581 18 O 11.262740 8.832404 7.346032 9.628601 10.280966 19 O 10.213090 8.511173 6.388460 9.107286 9.713273 20 O 8.930790 5.059868 3.861695 6.825044 8.033759 21 O 11.810605 8.790903 5.640773 10.291150 11.381387 22 O 12.450260 10.131680 7.558272 11.102154 11.874037 23 O 7.357899 4.523406 3.058623 5.678362 6.680732 24 O 10.204658 8.021174 4.496982 9.172170 10.137134 25 O 5.690985 2.794664 2.452181 4.478537 5.836949 26 O 7.584304 4.266198 1.446666 6.027000 7.323369 27 O 10.286875 7.584278 5.231761 8.728482 9.631524 28 O 9.501031 6.359926 3.374138 7.919031 9.072595 29 P 11.125859 8.827377 6.618855 9.715425 10.454949 30 P 8.118727 4.784043 2.629696 6.358302 7.532303 31 P 10.352520 7.625184 4.486726 8.957777 9.988294 32 H 1.087413 5.392227 7.441977 3.756632 3.270263 33 H 5.416311 1.079549 3.895150 3.176262 4.552371 34 H 7.470289 5.267056 1.096898 6.613457 7.782058 35 H 5.970904 3.757735 1.093198 4.925365 6.061495 36 H 7.405658 4.750278 2.137030 6.435882 7.764275 37 H 6.355631 5.437126 2.687860 6.335715 7.373316 38 H 4.127782 3.644596 2.931950 4.053100 4.998776 39 H 4.591764 3.145455 4.238854 4.071104 5.232386 40 H 3.840117 5.272001 8.697595 3.321365 2.041078 41 H 4.354500 4.102805 7.755445 2.631944 2.051919 42 H 7.440122 6.069646 3.895332 7.286043 8.448876 43 H 3.053225 4.386836 5.007668 4.115960 4.736998 44 H 10.454706 8.034209 6.919592 8.759581 9.382129 45 H 10.651844 9.167729 6.741358 9.735133 10.328063 46 H 8.506044 4.524147 4.221414 6.236056 7.408447 47 H 12.422194 9.589793 6.219719 11.038420 12.105795 6 7 8 9 10 6 C 0.000000 7 C 4.586416 0.000000 8 C 4.500587 1.547868 0.000000 9 C 3.075010 2.379627 1.536356 0.000000 10 C 2.546147 2.336386 2.381788 1.548750 0.000000 11 N 3.645395 7.865609 8.025589 6.637332 6.056128 12 N 2.678720 7.164615 6.884555 5.365901 5.179496 13 N 1.345595 5.122020 4.615164 3.080659 3.097599 14 N 2.295104 5.217043 5.767974 4.680030 3.675629 15 N 1.377969 3.423461 3.658180 2.516562 1.472319 16 O 5.201526 2.447379 1.411875 2.383573 2.923459 17 O 3.389603 3.640970 2.444381 1.394579 2.475569 18 O 9.953173 8.821545 9.771636 9.857187 9.863297 19 O 9.157441 7.900092 8.514339 8.629046 9.014357 20 O 6.897077 4.791318 6.242059 6.533510 5.915541 21 O 10.089368 6.918652 7.977167 8.763002 8.839580 22 O 11.127388 9.055271 9.881933 10.306935 10.571124 23 O 5.694081 4.402164 5.415440 5.395749 5.259538 24 O 8.797105 5.900760 6.555276 7.243881 7.718523 25 O 3.660375 1.437186 2.373015 2.388617 1.412295 26 O 5.603913 2.399419 3.805649 4.346249 4.039109 27 O 8.754426 6.713624 7.706371 8.058077 8.126306 28 O 7.688612 4.687622 5.869608 6.503653 6.447040 29 P 9.814797 8.134158 8.982117 9.245886 9.441774 30 P 6.230352 3.892452 5.169555 5.492899 5.215803 31 P 8.741391 5.907383 6.864906 7.497611 7.677577 32 H 3.209428 7.056574 6.344019 4.841934 5.120760 33 H 3.226113 3.716622 4.696464 4.118456 2.834564 34 H 5.858836 2.158550 2.815127 3.710102 4.169670 35 H 4.313279 2.185976 2.861083 2.945942 3.196836 36 H 5.545449 1.096492 2.198878 3.318847 3.148418 37 H 5.171715 2.218034 1.099965 2.194765 3.351163 38 H 2.935162 2.713615 2.147873 1.102076 2.161919 39 H 2.947074 3.033042 2.882148 2.171224 1.095328 40 H 4.423657 8.749649 8.813757 7.381702 6.912646 41 H 4.005189 7.870859 8.222290 6.931174 6.203346 42 H 6.072124 2.640577 1.949358 3.232965 3.685767 43 H 2.744197 4.262441 3.266349 1.908078 2.657047 44 H 9.155861 8.358199 9.313237 9.277873 9.215669 45 H 9.683927 8.237943 8.734507 8.929597 9.454320 46 H 6.472489 5.038372 6.465144 6.543102 5.775335 47 H 10.775758 7.486338 8.428485 9.284428 9.485881 11 12 13 14 15 11 N 0.000000 12 N 2.322319 0.000000 13 N 4.168979 2.412552 0.000000 14 N 3.071153 3.717992 3.591120 0.000000 15 N 4.622306 4.034841 2.454229 2.259706 0.000000 16 O 8.833240 7.569166 5.189528 6.582709 4.371468 17 O 6.896499 5.228604 2.842514 5.417791 3.285200 18 O 10.343893 11.088891 10.791586 8.931486 9.457881 19 O 10.020752 10.252950 9.732816 8.718096 8.776798 20 O 8.437155 9.008766 8.016465 5.746043 5.822254 21 O 11.897558 12.093447 10.880940 9.521402 9.121755 22 O 12.171080 12.527295 11.821072 10.496070 10.508004 23 O 7.168978 7.458114 6.599265 4.997095 4.975315 24 O 10.797879 10.614070 9.339011 8.721772 8.036383 25 O 6.866823 6.332735 4.420125 4.089927 2.340811 26 O 8.097200 8.008519 6.476487 5.311214 4.432673 27 O 9.990884 10.374600 9.567717 8.024720 8.030904 28 O 9.661900 9.799495 8.533065 7.152701 6.682773 29 P 10.716599 11.140087 10.544070 9.113771 9.252489 30 P 8.097321 8.334550 7.184250 5.534660 5.235798 31 P 10.537742 10.638523 9.475154 8.302603 7.878566 32 H 4.378308 2.056982 2.059390 5.116274 4.480590 33 H 5.202601 5.511162 4.503963 2.132463 2.141110 34 H 8.748639 8.149608 6.337881 6.303366 4.899409 35 H 6.985155 6.507901 4.930803 4.650613 3.472600 36 H 8.808499 8.171039 6.100370 6.033067 4.309426 37 H 8.581334 7.364449 5.159727 6.481758 4.470754 38 H 6.206637 5.017243 2.992390 4.420525 2.577211 39 H 6.417092 5.429608 3.309390 4.185364 2.097428 40 H 1.008574 2.508936 4.719367 4.075023 5.513147 41 H 1.008080 3.239227 4.779206 2.797089 4.732444 42 H 9.677463 8.495418 6.132280 7.289387 5.142132 43 H 6.085896 4.298627 1.944335 4.947809 3.019152 44 H 9.403933 10.223627 10.024984 8.057406 8.708892 45 H 10.702546 10.773563 10.160542 9.427171 9.318150 46 H 7.710972 8.467091 7.670341 5.068921 5.465061 47 H 12.656106 12.754370 11.492642 10.334439 9.835114 16 17 18 19 20 16 O 0.000000 17 O 2.687838 0.000000 18 O 11.087584 11.087951 0.000000 19 O 9.872704 9.723233 2.530795 0.000000 20 O 7.218138 7.920898 5.474079 5.991432 0.000000 21 O 8.978199 10.064106 4.608678 4.635090 4.381110 22 O 11.119669 11.510490 2.613399 2.620624 6.367506 23 O 6.713087 6.702791 4.612647 4.221668 2.641090 24 O 7.708326 8.405781 4.791533 3.420780 4.993495 25 O 2.986656 3.586948 9.180155 8.512473 4.790324 26 O 4.818502 5.731675 6.735620 6.268160 2.502621 27 O 8.951345 9.346099 2.481359 2.548942 3.835573 28 O 6.946008 7.855766 4.868170 4.625867 2.453152 29 P 10.278876 10.457858 1.600724 1.609733 5.396447 30 P 6.313025 6.876238 5.179658 5.013716 1.604490 31 P 8.005772 8.778995 4.057232 3.521855 3.841209 32 H 6.837763 4.209921 12.043135 10.832521 9.880199 33 H 5.430898 5.190615 8.524484 8.393368 4.239509 34 H 3.962524 4.933844 7.323672 6.129585 4.385967 35 H 4.217848 4.270437 6.991885 5.925711 4.082498 36 H 2.583630 4.441320 9.215906 8.411465 4.865872 37 H 2.085530 2.904125 9.538503 8.052788 6.540631 38 H 3.312070 2.073464 9.021114 7.707596 6.219238 39 H 2.893395 2.564643 10.920872 10.105118 6.744680 40 H 9.614268 7.520638 10.934116 10.561385 9.363969 41 H 9.068182 7.361444 9.854073 9.765362 7.902929 42 H 0.969893 3.632483 11.174108 9.983431 7.228503 43 H 3.611002 0.984397 11.173119 9.857993 8.166788 44 H 10.643193 10.498954 0.973083 2.696103 5.033786 45 H 10.069728 9.965000 3.310568 0.972433 6.702441 46 H 7.444183 7.899199 5.680952 6.329019 0.972179 47 H 9.404747 10.537366 5.022711 4.804976 5.329351 21 22 23 24 25 21 O 0.000000 22 O 3.449299 0.000000 23 O 4.737356 5.610104 0.000000 24 O 2.617187 3.630915 3.956227 0.000000 25 O 7.740740 9.779037 4.602105 6.920115 0.000000 26 O 4.893335 7.097900 2.618150 4.432142 2.871637 27 O 2.567698 2.629581 3.094454 2.622093 7.284150 28 O 2.451128 4.782555 2.642535 2.637397 5.366105 29 P 3.563366 1.470638 4.340599 3.355090 8.725090 30 P 4.013424 5.794985 1.474455 3.789759 4.215017 31 P 1.604912 3.331974 3.391333 1.472876 6.725515 32 H 12.558007 13.129226 8.207043 10.806901 6.462331 33 H 8.168670 9.767715 4.228452 7.681622 2.518324 34 H 5.201092 7.162190 3.496740 3.811353 3.391426 35 H 6.004466 7.436423 2.593066 4.604596 2.730679 36 H 6.792994 9.279577 4.983053 6.072848 2.041742 37 H 7.672397 9.426368 5.451585 5.994687 3.319127 38 H 8.304627 9.537070 4.692350 6.627942 2.836882 39 H 9.753143 11.619679 6.310690 8.706726 2.065340 40 H 12.711288 12.797396 7.978507 11.524986 7.792324 41 H 11.508632 11.798202 6.831672 10.607480 6.830514 42 H 8.677103 11.023148 6.938961 7.538859 3.423333 43 H 10.538008 11.787426 6.828261 8.864500 3.962554 44 H 4.977349 3.443402 4.014627 4.978570 8.597082 45 H 4.828187 2.648553 4.917243 3.347435 8.975024 46 H 5.256631 6.920939 2.748168 5.739606 4.769464 47 H 0.972969 3.343966 5.489956 2.643531 8.419138 26 27 28 29 30 26 O 0.000000 27 O 4.612574 0.000000 28 O 2.505595 2.484169 0.000000 29 P 6.165437 1.647560 4.088980 0.000000 30 P 1.601890 3.200388 1.631817 4.760090 0.000000 31 P 3.956098 1.625178 1.611240 2.893712 2.973414 32 H 8.400048 11.057830 10.292881 11.837393 8.981095 33 H 3.647140 7.161439 5.755198 8.518473 4.198339 34 H 2.076618 5.071010 3.235781 6.381429 3.026864 35 H 2.080697 5.116341 3.720459 6.360950 2.733625 36 H 2.573771 6.980458 4.720003 8.477136 4.169959 37 H 4.066667 7.445296 5.753404 8.611131 5.282267 38 H 4.157880 7.352091 6.072557 8.430549 5.038936 39 H 4.910567 9.160379 7.377638 10.507872 6.175572 40 H 9.020557 10.718297 10.519512 11.340048 8.981682 41 H 7.841722 9.589572 9.308595 10.336120 7.724510 42 H 4.825898 8.925507 6.798059 10.286877 6.363745 43 H 6.154185 9.602247 8.273790 10.655727 7.164123 44 H 6.318275 2.594772 4.750212 2.176983 4.751608 45 H 6.749786 3.156520 5.067180 2.151715 5.624575 46 H 2.967517 4.376083 3.317501 5.827368 2.149937 47 H 5.624338 3.153898 3.250311 3.802376 4.845358 31 32 33 34 35 31 P 0.000000 32 H 11.073280 0.000000 33 H 7.139869 6.433762 0.000000 34 H 4.073700 8.073862 4.991437 0.000000 35 H 4.656716 6.681933 3.687894 1.783194 0.000000 36 H 6.005855 8.049089 4.295307 2.493922 3.066861 37 H 6.522027 6.705447 5.514179 2.525670 2.924454 38 H 6.926893 4.647945 4.109685 3.452874 2.365077 39 H 8.659932 5.218053 3.406117 5.049205 4.255174 40 H 11.318774 4.488372 6.204669 9.576188 7.810199 41 H 10.217189 5.272244 4.877832 8.710844 6.948480 42 H 7.840943 7.798028 5.936872 3.907868 4.543805 43 H 9.190562 3.239186 5.102562 5.535133 4.588226 44 H 4.213916 11.260895 7.769658 7.024748 6.477972 45 H 3.790605 11.200345 9.074436 6.338428 6.320728 46 H 4.626168 9.501118 3.710085 4.914476 4.271502 47 H 2.140548 13.119193 9.005341 5.638931 6.590878 36 37 38 39 40 36 H 0.000000 37 H 2.776653 0.000000 38 H 3.778043 2.406545 0.000000 39 H 3.600049 3.927969 3.033024 0.000000 40 H 9.718341 9.319798 6.920235 7.245206 0.000000 41 H 8.761705 8.808580 6.493489 6.613964 1.748609 42 H 2.394824 2.357634 4.057784 3.681193 10.484410 43 H 5.146927 3.733784 2.272335 2.739237 6.653585 44 H 8.824011 9.153915 8.429308 10.268400 9.993364 45 H 8.725515 8.162186 8.012233 10.537832 11.219483 46 H 5.231213 6.864825 6.214093 6.581267 8.640674 47 H 7.339718 8.016595 8.818071 10.397490 13.447564 41 42 43 44 45 41 H 0.000000 42 H 9.859065 0.000000 43 H 6.628585 4.569331 0.000000 44 H 8.897817 10.799191 10.522973 0.000000 45 H 10.510332 10.140914 10.147316 3.615897 0.000000 46 H 7.113317 7.562072 8.036865 5.103679 7.114977 47 H 12.306863 9.055736 11.049658 5.513657 4.808485 46 47 46 H 0.000000 47 H 6.209562 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.771833 1.644189 -1.605331 2 6 0 -3.087261 0.644213 1.678815 3 6 0 -0.214547 -1.856678 -0.077664 4 6 0 -4.289817 2.007081 0.585186 5 6 0 -5.007024 3.086510 0.026138 6 6 0 -4.421758 0.778610 -0.068812 7 6 0 -1.443352 -2.694168 0.253865 8 6 0 -2.283609 -3.073105 -0.989626 9 6 0 -3.207959 -1.851068 -1.101852 10 6 0 -3.468210 -1.536794 0.392179 11 7 0 -4.978310 4.325576 0.562210 12 7 0 -5.750382 2.874227 -1.078112 13 7 0 -5.149353 0.539760 -1.175240 14 7 0 -3.448926 1.906887 1.677067 15 7 0 -3.638685 -0.097459 0.650978 16 8 0 -3.091242 -4.204521 -0.742607 17 8 0 -4.359330 -2.107112 -1.845920 18 8 0 5.273381 3.022931 0.112700 19 8 0 4.422236 2.061342 -2.068085 20 8 0 1.771605 -0.215520 2.798876 21 8 0 5.366672 -1.549742 0.680037 22 8 0 6.655972 1.137851 -1.055535 23 8 0 1.252196 0.782734 0.409512 24 8 0 4.001132 -1.291733 -1.537710 25 8 0 -2.348699 -1.993021 1.122336 26 8 0 0.497058 -1.609966 1.157485 27 8 0 4.330850 0.727574 0.102126 28 8 0 2.950842 -1.186263 0.879236 29 15 0 5.323589 1.698372 -0.784708 30 15 0 1.556605 -0.410216 1.220821 31 15 0 4.162256 -0.871297 -0.135341 32 1 0 -6.388622 1.524266 -2.492831 33 1 0 -2.430515 0.177241 2.397179 34 1 0 0.443092 -2.412907 -0.756859 35 1 0 -0.476835 -0.900936 -0.539014 36 1 0 -1.112871 -3.585914 0.799637 37 1 0 -1.669914 -3.201981 -1.893335 38 1 0 -2.621302 -1.021693 -1.529100 39 1 0 -4.372987 -2.060996 0.718272 40 1 0 -5.466624 5.073990 0.094613 41 1 0 -4.386497 4.522309 1.354219 42 1 0 -2.511939 -4.963381 -0.571631 43 1 0 -4.857608 -1.258192 -1.855454 44 1 0 4.367790 3.312981 0.319257 45 1 0 4.804318 1.671063 -2.872647 46 1 0 1.191183 0.485397 3.140867 47 1 0 6.003005 -1.946223 0.059915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1893910 0.0574182 0.0498892 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4003.6788536876 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65827730 A.U. after 13 cycles Convg = 0.2646D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003173807 RMS 0.000574823 Step number 18 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 2.28D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00157 0.00266 0.00438 0.00513 0.00831 Eigenvalues --- 0.01317 0.01710 0.01931 0.02109 0.02185 Eigenvalues --- 0.02239 0.02331 0.02356 0.02378 0.02441 Eigenvalues --- 0.02452 0.02876 0.02938 0.03142 0.03381 Eigenvalues --- 0.03830 0.04193 0.04347 0.04819 0.05265 Eigenvalues --- 0.05277 0.05346 0.05363 0.05415 0.05473 Eigenvalues --- 0.05491 0.05496 0.05510 0.05675 0.05708 Eigenvalues --- 0.05787 0.05947 0.06195 0.06512 0.07399 Eigenvalues --- 0.07738 0.09295 0.10356 0.11620 0.13509 Eigenvalues --- 0.13691 0.13829 0.13842 0.13897 0.14411 Eigenvalues --- 0.14611 0.14747 0.15173 0.15844 0.15988 Eigenvalues --- 0.15999 0.16000 0.16000 0.16006 0.16014 Eigenvalues --- 0.16047 0.16179 0.16453 0.16743 0.16895 Eigenvalues --- 0.17636 0.18239 0.18707 0.20547 0.21070 Eigenvalues --- 0.21121 0.21408 0.21677 0.21783 0.21977 Eigenvalues --- 0.22131 0.23181 0.23658 0.23730 0.24475 Eigenvalues --- 0.24958 0.25001 0.25024 0.25047 0.25775 Eigenvalues --- 0.26056 0.27580 0.28396 0.29520 0.33915 Eigenvalues --- 0.34042 0.34182 0.34216 0.34238 0.34296 Eigenvalues --- 0.37315 0.38805 0.39418 0.39860 0.41241 Eigenvalues --- 0.41728 0.43290 0.44008 0.44317 0.45987 Eigenvalues --- 0.48169 0.50244 0.51078 0.51146 0.51706 Eigenvalues --- 0.52016 0.53210 0.54138 0.55308 0.56621 Eigenvalues --- 0.58900 0.61320 0.62217 0.64615 0.74546 Eigenvalues --- 0.76820 0.76878 0.77452 0.79565 0.92096 Eigenvalues --- 0.93496 0.94482 0.96143 0.97428 0.98614 Eigenvalues --- 0.98999 0.99195 0.99543 0.99834 1.01344 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.841 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.98364 -0.98364 Cosine: 0.841 > 0.500 Length: 1.190 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.16878898 RMS(Int)= 0.00346620 Iteration 2 RMS(Cart)= 0.00760584 RMS(Int)= 0.00020078 Iteration 3 RMS(Cart)= 0.00001482 RMS(Int)= 0.00020061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020061 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52928 -0.00039 0.00031 -0.00092 -0.00061 2.52867 R2 2.52985 0.00036 0.00070 0.00046 0.00116 2.53101 R3 2.05491 0.00013 0.00010 -0.00014 -0.00004 2.05487 R4 2.48206 -0.00043 -0.00006 -0.00057 -0.00065 2.48141 R5 2.61206 0.00080 0.00053 0.00151 0.00212 2.61418 R6 2.04005 0.00019 0.00021 0.00008 0.00030 2.04035 R7 2.87913 -0.00002 0.00104 -0.00061 0.00043 2.87955 R8 2.73380 0.00084 0.00153 0.00239 0.00392 2.73773 R9 2.07284 -0.00005 -0.00001 -0.00031 -0.00031 2.07252 R10 2.06585 0.00006 -0.00097 0.00026 -0.00071 2.06514 R11 2.66718 0.00015 0.00042 0.00057 0.00098 2.66817 R12 2.64174 -0.00006 0.00005 0.00046 0.00047 2.64221 R13 2.61120 0.00027 -0.00063 -0.00025 -0.00098 2.61022 R14 2.55182 0.00022 0.00010 0.00032 0.00042 2.55224 R15 2.54729 0.00013 0.00022 -0.00034 -0.00013 2.54716 R16 2.54281 0.00056 0.00030 0.00094 0.00125 2.54405 R17 2.60398 0.00074 -0.00156 0.00076 -0.00072 2.60327 R18 2.92505 -0.00167 -0.00202 -0.01053 -0.01252 2.91253 R19 2.71589 0.00074 0.00363 0.00374 0.00725 2.72313 R20 2.07207 -0.00010 -0.00048 -0.00007 -0.00055 2.07152 R21 2.90329 0.00022 0.00069 -0.00369 -0.00284 2.90045 R22 2.66806 0.00143 0.00429 0.00479 0.00908 2.67714 R23 2.07863 -0.00016 -0.00099 -0.00067 -0.00167 2.07696 R24 2.92671 0.00141 0.00407 0.00079 0.00490 2.93161 R25 2.63537 -0.00139 -0.00446 -0.00657 -0.01104 2.62434 R26 2.08262 0.00043 0.00258 0.00248 0.00506 2.08769 R27 2.78228 -0.00101 -0.00437 -0.00291 -0.00728 2.77500 R28 2.66885 0.00061 0.00318 0.00482 0.00786 2.67671 R29 2.06987 0.00036 0.00003 0.00086 0.00089 2.07076 R30 1.90593 -0.00003 -0.00034 -0.00031 -0.00065 1.90528 R31 1.90500 -0.00002 -0.00039 -0.00028 -0.00066 1.90433 R32 1.83283 -0.00009 -0.00048 -0.00025 -0.00073 1.83210 R33 1.86024 0.00061 -0.00035 0.00161 0.00126 1.86150 R34 3.02493 -0.00317 -0.00342 -0.00537 -0.00879 3.01614 R35 1.83886 -0.00013 -0.00107 -0.00032 -0.00139 1.83748 R36 3.04195 -0.00102 -0.00037 -0.00117 -0.00155 3.04041 R37 1.83763 -0.00011 -0.00129 -0.00086 -0.00215 1.83548 R38 3.03205 -0.00129 -0.00098 -0.00218 -0.00316 3.02889 R39 1.83715 -0.00007 -0.00135 -0.00079 -0.00215 1.83500 R40 3.03284 -0.00302 -0.00300 -0.00488 -0.00788 3.02496 R41 1.83864 -0.00016 -0.00132 -0.00083 -0.00215 1.83650 R42 2.77910 -0.00011 -0.00003 0.00029 0.00025 2.77936 R43 2.78632 -0.00019 -0.00053 -0.00004 -0.00057 2.78575 R44 2.78333 0.00022 0.00020 0.00111 0.00131 2.78464 R45 3.02713 -0.00132 -0.00126 -0.00210 -0.00336 3.02377 R46 3.11344 -0.00124 -0.00353 -0.00111 -0.00463 3.10880 R47 3.07114 -0.00184 -0.00490 -0.00302 -0.00792 3.06322 R48 3.08369 0.00019 -0.00083 0.00080 -0.00003 3.08365 R49 3.04480 0.00011 -0.00115 -0.00159 -0.00274 3.04206 A1 2.24485 -0.00051 -0.00142 -0.00132 -0.00279 2.24207 A2 2.01743 0.00021 0.00003 0.00068 0.00064 2.01807 A3 2.02079 0.00032 0.00128 0.00105 0.00226 2.02305 A4 1.98776 0.00011 -0.00052 0.00045 0.00005 1.98781 A5 2.19474 0.00010 0.00141 0.00070 0.00202 2.19676 A6 2.10065 -0.00021 -0.00087 -0.00109 -0.00204 2.09861 A7 1.88040 -0.00024 0.00084 -0.00446 -0.00362 1.87679 A8 1.91723 0.00022 0.00035 0.00035 0.00070 1.91793 A9 1.95940 -0.00020 -0.00194 0.00045 -0.00149 1.95791 A10 1.89677 -0.00005 -0.00142 -0.00056 -0.00199 1.89478 A11 1.90629 0.00021 0.00136 0.00172 0.00308 1.90937 A12 1.90272 0.00006 0.00081 0.00239 0.00320 1.90593 A13 2.02507 -0.00003 -0.00146 0.00061 -0.00083 2.02424 A14 2.31540 0.00026 0.00192 0.00078 0.00272 2.31812 A15 1.94270 -0.00023 -0.00047 -0.00135 -0.00187 1.94083 A16 2.13377 -0.00009 -0.00061 -0.00000 -0.00062 2.13316 A17 2.07632 0.00032 0.00078 0.00106 0.00182 2.07814 A18 2.07309 -0.00023 -0.00016 -0.00109 -0.00125 2.07184 A19 2.20396 -0.00055 0.00108 -0.00307 -0.00203 2.20193 A20 1.83453 0.00032 0.00057 0.00169 0.00236 1.83689 A21 2.24457 0.00023 -0.00160 0.00133 -0.00033 2.24425 A22 1.97968 0.00031 0.00117 0.00078 0.00217 1.98185 A23 1.95130 -0.00082 -0.00031 -0.00942 -0.00943 1.94188 A24 1.88838 0.00022 -0.00468 0.00562 0.00076 1.88914 A25 1.83685 0.00035 0.00682 -0.00360 0.00249 1.83934 A26 1.94376 -0.00030 -0.00196 0.00139 -0.00041 1.94335 A27 1.86069 0.00022 -0.00088 0.00513 0.00443 1.86511 A28 1.76253 0.00046 0.00976 -0.00197 0.00713 1.76966 A29 1.94567 -0.00001 -0.00248 -0.00169 -0.00408 1.94158 A30 1.96691 -0.00030 -0.00006 0.00269 0.00285 1.96976 A31 1.88181 0.00010 0.00032 -0.00112 -0.00059 1.88122 A32 1.94857 -0.00025 -0.00150 0.00141 0.00007 1.94864 A33 1.94873 0.00005 -0.00468 0.00035 -0.00448 1.94425 A34 1.76404 -0.00008 0.00076 -0.00581 -0.00575 1.75828 A35 1.97106 -0.00003 -0.00267 -0.00137 -0.00378 1.96728 A36 1.88246 -0.00010 0.00009 -0.00226 -0.00222 1.88024 A37 1.99678 0.00058 0.01233 0.01063 0.02329 2.02007 A38 1.88675 -0.00013 -0.00696 -0.00922 -0.01616 1.87058 A39 1.95068 -0.00025 -0.00374 0.00605 0.00226 1.95294 A40 1.96860 0.00092 0.00680 0.00450 0.01147 1.98007 A41 1.87547 -0.00061 -0.00276 -0.00992 -0.01343 1.86203 A42 1.90592 0.00052 0.00678 0.00793 0.01471 1.92063 A43 1.89305 -0.00016 -0.00703 -0.00252 -0.00910 1.88396 A44 1.89640 -0.00046 -0.00118 0.00292 0.00133 1.89773 A45 1.92439 -0.00022 -0.00280 -0.00327 -0.00588 1.91851 A46 2.07893 0.00006 0.00040 -0.00015 0.00018 2.07911 A47 2.09838 -0.00008 -0.00079 -0.00095 -0.00182 2.09656 A48 2.09864 0.00001 -0.00030 -0.00070 -0.00108 2.09756 A49 2.06719 0.00011 0.00063 -0.00013 0.00050 2.06769 A50 1.94889 0.00067 0.00037 0.00302 0.00342 1.95231 A51 1.81144 0.00033 0.00042 0.00106 0.00142 1.81286 A52 1.84834 -0.00053 0.00002 -0.00180 -0.00205 1.84629 A53 2.22568 -0.00071 -0.00130 -0.00549 -0.00737 2.21831 A54 2.20869 0.00123 0.00091 0.00618 0.00644 2.21513 A55 1.89249 -0.00056 0.00141 -0.00414 -0.00274 1.88975 A56 1.83873 -0.00036 0.00349 -0.00177 0.00172 1.84044 A57 1.97669 -0.00034 -0.00456 -0.00156 -0.00612 1.97057 A58 1.92743 0.00069 0.00464 0.00724 0.01188 1.93932 A59 1.93207 -0.00001 -0.00028 0.00032 0.00004 1.93211 A60 1.91693 0.00057 0.00586 0.00617 0.01203 1.92895 A61 1.92254 0.00001 0.00522 0.00058 0.00381 1.92635 A62 2.07926 0.00027 -0.00019 0.00119 0.00101 2.08027 A63 2.16948 -0.00283 -0.01575 -0.02666 -0.04240 2.12707 A64 2.32024 -0.00181 -0.00701 -0.00974 -0.01675 2.30350 A65 1.81607 -0.00037 -0.00489 -0.00628 -0.01116 1.80491 A66 2.03425 -0.00018 0.00261 0.00353 0.00615 2.04041 A67 1.73849 0.00041 0.00325 0.00232 0.00558 1.74407 A68 2.03356 0.00046 0.00345 0.00330 0.00676 2.04032 A69 1.79734 -0.00008 -0.00101 0.00400 0.00300 1.80035 A70 2.00474 -0.00025 -0.00389 -0.00695 -0.01084 1.99390 A71 2.06084 -0.00008 -0.00022 0.00027 0.00004 2.06089 A72 1.79097 -0.00002 0.00120 0.00022 0.00142 1.79239 A73 1.72045 0.00023 0.00005 -0.00128 -0.00123 1.71923 A74 2.03494 -0.00004 -0.00216 -0.00091 -0.00307 2.03186 A75 2.03308 -0.00011 0.00136 -0.00008 0.00128 2.03436 A76 1.77284 0.00009 0.00011 0.00199 0.00210 1.77494 A77 2.03215 0.00037 0.00391 0.00224 0.00616 2.03831 A78 1.83776 -0.00012 0.00134 0.00336 0.00471 1.84246 A79 1.73319 -0.00020 -0.00064 -0.00307 -0.00372 1.72947 A80 2.01673 -0.00039 -0.00525 -0.00720 -0.01245 2.00429 A81 2.05048 -0.00044 0.00029 -0.00118 -0.00088 2.04959 A82 1.75006 0.00086 0.00066 0.00731 0.00797 1.75803 D1 0.01335 -0.00057 0.00429 -0.01470 -0.01042 0.00293 D2 3.13809 0.00054 -0.01205 0.01614 0.00407 -3.14102 D3 -0.00650 0.00042 -0.00722 0.01162 0.00438 -0.00212 D4 -3.13122 -0.00069 0.00915 -0.01926 -0.01013 -3.14135 D5 0.00096 0.00024 0.00845 -0.00527 0.00317 0.00413 D6 -3.13182 -0.00011 0.00479 -0.01311 -0.00845 -3.14027 D7 0.00080 -0.00036 -0.00666 -0.00528 -0.01190 -0.01111 D8 -3.10930 0.00017 0.01021 0.03135 0.04127 -3.06803 D9 3.13410 -0.00002 -0.00320 0.00211 -0.00099 3.13312 D10 0.02400 0.00050 0.01368 0.03874 0.05219 0.07619 D11 -3.11116 0.00004 -0.00401 0.00597 0.00170 -3.10947 D12 1.09836 -0.00005 -0.01339 0.01681 0.00370 1.10206 D13 -0.94544 0.00002 -0.00924 0.01249 0.00324 -0.94220 D14 -1.04775 -0.00005 -0.00503 0.00290 -0.00239 -1.05014 D15 -3.12142 -0.00013 -0.01442 0.01375 -0.00039 -3.12181 D16 1.11798 -0.00006 -0.01026 0.00942 -0.00085 1.11712 D17 1.07243 0.00006 -0.00507 0.00650 0.00117 1.07360 D18 -1.00124 -0.00002 -0.01445 0.01735 0.00317 -0.99807 D19 -3.04503 0.00004 -0.01030 0.01302 0.00271 -3.04232 D20 -2.81591 -0.00015 -0.01627 -0.01052 -0.02678 -2.84270 D21 1.39074 -0.00025 -0.01637 -0.00812 -0.02450 1.36625 D22 -0.68317 -0.00041 -0.01730 -0.01168 -0.02898 -0.71215 D23 3.13227 0.00003 -0.00091 -0.00446 -0.00536 3.12691 D24 -0.00525 0.00017 -0.00251 0.00476 0.00228 -0.00298 D25 -0.01709 0.00000 -0.00261 0.00423 0.00166 -0.01543 D26 3.12857 0.00014 -0.00421 0.01345 0.00930 3.13787 D27 0.01282 -0.00032 -0.00098 -0.00783 -0.00885 0.00398 D28 3.13837 -0.00020 0.00203 -0.01051 -0.00848 3.12989 D29 -3.12264 -0.00030 0.00036 -0.01470 -0.01439 -3.13703 D30 0.00291 -0.00018 0.00336 -0.01738 -0.01403 -0.01112 D31 -3.13650 -0.00000 -0.00550 0.00566 0.00013 -3.13637 D32 -0.00240 -0.00003 -0.00715 0.01405 0.00690 0.00450 D33 3.08175 0.00001 -0.00551 -0.00369 -0.00919 3.07256 D34 0.06879 0.00010 0.00081 0.01223 0.01303 0.08183 D35 -0.06391 -0.00013 -0.00391 -0.01289 -0.01679 -0.08071 D36 -3.07686 -0.00004 0.00241 0.00303 0.00543 -3.07144 D37 -0.00623 0.00021 0.00112 0.00504 0.00618 -0.00005 D38 3.13929 0.00035 -0.00042 0.01394 0.01355 -3.13034 D39 -0.00724 0.00005 0.00532 0.00033 0.00570 -0.00154 D40 -3.12901 -0.00010 0.00157 0.00366 0.00523 -3.12378 D41 -0.00217 0.00030 0.00169 0.01323 0.01491 0.01275 D42 3.10834 -0.00026 -0.01500 -0.02320 -0.03846 3.06987 D43 3.12287 0.00042 0.00483 0.01041 0.01527 3.13814 D44 -0.04981 -0.00015 -0.01185 -0.02602 -0.03810 -0.08791 D45 -1.52233 0.00047 -0.04480 0.02582 -0.01901 -1.54134 D46 2.76608 0.00013 -0.04926 0.02879 -0.02042 2.74566 D47 0.55879 0.00031 -0.04088 0.02755 -0.01337 0.54542 D48 0.61605 -0.00012 -0.03983 0.01209 -0.02772 0.58833 D49 -1.37872 -0.00047 -0.04430 0.01506 -0.02914 -1.40785 D50 2.69717 -0.00029 -0.03591 0.01382 -0.02208 2.67509 D51 2.62556 0.00019 -0.03799 0.01680 -0.02130 2.60426 D52 0.63079 -0.00016 -0.04246 0.01976 -0.02271 0.60808 D53 -1.57650 0.00002 -0.03408 0.01852 -0.01566 -1.59216 D54 1.82750 0.00044 0.06004 0.00512 0.06528 1.89278 D55 -0.32906 0.00032 0.05431 0.01213 0.06654 -0.26251 D56 -2.39527 0.00039 0.05365 0.00987 0.06369 -2.33159 D57 -0.64470 -0.00003 0.01264 -0.03028 -0.01745 -0.66215 D58 -2.78592 -0.00066 -0.00124 -0.03866 -0.03980 -2.82572 D59 1.33290 -0.00025 0.00529 -0.04382 -0.03853 1.29436 D60 1.39755 0.00020 0.01446 -0.03350 -0.01896 1.37859 D61 -0.74366 -0.00043 0.00057 -0.04188 -0.04131 -0.78497 D62 -2.90803 -0.00002 0.00711 -0.04705 -0.04004 -2.94808 D63 -2.73897 0.00017 0.00784 -0.03293 -0.02492 -2.76389 D64 1.40300 -0.00045 -0.00605 -0.04131 -0.04726 1.35574 D65 -0.76137 -0.00005 0.00049 -0.04647 -0.04600 -0.80737 D66 -1.11313 -0.00006 -0.01048 -0.03597 -0.04678 -1.15991 D67 -3.03253 -0.00065 -0.02096 -0.03223 -0.05288 -3.08542 D68 1.10408 -0.00043 -0.01628 -0.03345 -0.04972 1.05437 D69 2.56813 -0.00016 0.01052 0.02856 0.03887 2.60701 D70 0.48265 -0.00011 0.01696 0.03554 0.05223 0.53488 D71 -1.60469 0.00022 0.01811 0.04076 0.05895 -1.54574 D72 -1.59176 0.00005 0.01400 0.02852 0.04244 -1.54932 D73 2.60595 0.00010 0.02044 0.03550 0.05579 2.66174 D74 0.51860 0.00042 0.02158 0.04072 0.06251 0.58111 D75 0.59378 0.00004 0.01255 0.03687 0.04932 0.64309 D76 -1.49170 0.00009 0.01899 0.04385 0.06267 -1.42903 D77 2.70413 0.00041 0.02013 0.04908 0.06940 2.77353 D78 -3.12960 0.00045 -0.03889 -0.01416 -0.05324 3.10034 D79 1.14826 0.00018 -0.04633 -0.01291 -0.05899 1.08927 D80 -1.00320 0.00011 -0.04355 -0.01362 -0.05724 -1.06044 D81 -2.36825 0.00019 -0.00051 -0.04053 -0.04074 -2.40899 D82 0.81105 0.00086 0.01971 0.00352 0.02352 0.83456 D83 -0.29297 -0.00012 -0.00442 -0.05180 -0.05655 -0.34953 D84 2.88632 0.00056 0.01580 -0.00776 0.00770 2.89403 D85 1.79916 -0.00074 -0.01261 -0.05551 -0.06809 1.73107 D86 -1.30473 -0.00007 0.00760 -0.01146 -0.00383 -1.30856 D87 -0.09915 -0.00030 -0.04547 -0.03057 -0.07585 -0.17500 D88 -2.23225 -0.00095 -0.04790 -0.02864 -0.07657 -2.30882 D89 1.97637 -0.00016 -0.04051 -0.02876 -0.06937 1.90700 D90 0.95478 -0.00017 -0.00604 -0.00143 -0.00748 0.94730 D91 -3.06368 -0.00000 -0.00367 0.00022 -0.00346 -3.06714 D92 -0.89690 -0.00012 -0.00477 -0.00483 -0.00957 -0.90647 D93 2.49129 0.00066 0.01864 0.08447 0.10311 2.59440 D94 0.22615 0.00088 0.01677 0.08268 0.09946 0.32560 D95 -1.98464 0.00096 0.02034 0.08634 0.10668 -1.87795 D96 0.60387 -0.00002 0.00002 -0.00674 -0.00672 0.59715 D97 -1.66052 0.00011 0.00205 -0.00589 -0.00385 -1.66436 D98 2.80774 -0.00004 0.00166 -0.00767 -0.00601 2.80173 D99 0.30826 0.00064 0.01324 0.07531 0.08856 0.39682 D100 -1.95094 0.00098 0.01620 0.08041 0.09660 -1.85434 D101 2.52719 0.00016 0.01539 0.07284 0.08823 2.61542 D102 2.86499 0.00041 0.00986 -0.00427 0.00559 2.87059 D103 0.58476 0.00056 0.01070 -0.00415 0.00655 0.59131 D104 -1.64420 0.00066 0.01026 -0.00503 0.00523 -1.63897 D105 -2.94424 -0.00039 -0.02716 -0.00672 -0.03387 -2.97811 D106 1.47209 -0.00010 -0.02270 -0.00176 -0.02447 1.44762 D107 -0.75697 -0.00047 -0.02381 -0.00453 -0.02835 -0.78532 D108 1.47238 0.00075 -0.00794 0.00954 0.00158 1.47396 D109 -0.79588 0.00064 -0.01037 0.00911 -0.00125 -0.79712 D110 -3.01829 0.00078 -0.00809 0.00945 0.00138 -3.01691 D111 -2.14514 -0.00021 -0.01087 -0.04480 -0.05567 -2.20081 D112 0.07786 -0.00021 -0.01034 -0.04546 -0.05580 0.02206 D113 2.30801 -0.00027 -0.01216 -0.04512 -0.05728 2.25073 D114 2.61826 0.00021 -0.00242 -0.01085 -0.01328 2.60498 D115 -1.45848 0.00027 0.00222 -0.01105 -0.00883 -1.46730 D116 0.74134 0.00018 -0.00381 -0.01529 -0.01910 0.72224 Item Value Threshold Converged? Maximum Force 0.003174 0.002500 NO RMS Force 0.000575 0.001667 YES Maximum Displacement 0.825502 0.010000 NO RMS Displacement 0.170031 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360836 0.000000 3 C 6.860133 4.324319 0.000000 4 C 2.672386 2.121720 5.802238 0.000000 5 C 2.308018 3.520089 7.040942 1.411933 0.000000 6 C 2.224623 2.201874 5.076478 1.398197 2.382882 7 C 6.451065 4.035044 1.523794 5.563686 6.855442 8 C 5.933216 4.669680 2.564023 5.721099 6.852272 9 C 4.399009 3.755767 3.179639 4.380004 5.410631 10 C 4.412321 2.553594 3.340172 3.641480 4.885789 11 N 3.537536 4.288706 8.005336 2.418912 1.350587 12 N 1.338113 4.436371 7.490115 2.379009 1.347899 13 N 1.339352 3.522450 5.689452 2.447186 2.816992 14 N 4.031972 1.313107 5.421401 1.381270 2.559796 15 N 3.562816 1.383364 4.004815 2.205839 3.522886 16 O 6.485499 5.405627 3.767245 6.453707 7.568298 17 O 4.023027 4.654973 4.512348 4.787211 5.565215 18 O 11.417744 9.091151 7.244393 9.933840 10.633052 19 O 10.415388 8.752532 6.218474 9.447392 10.129871 20 O 9.088029 5.244833 3.863347 7.029785 8.253736 21 O 12.000276 8.987449 5.631302 10.537553 11.663960 22 O 12.641285 10.345997 7.433767 11.398919 12.235995 23 O 7.611131 4.796061 3.057247 6.002639 7.028719 24 O 10.402412 8.205089 4.417670 9.433601 10.449867 25 O 5.694436 2.782651 2.447650 4.472135 5.831688 26 O 7.697627 4.402802 1.448742 6.175066 7.479561 27 O 10.464835 7.799876 5.149835 9.001261 9.947770 28 O 9.696704 6.561746 3.374122 8.165387 9.347267 29 P 11.310685 9.061532 6.496420 10.022524 10.821131 30 P 8.308023 4.999594 2.630669 6.602704 7.794218 31 P 10.547826 7.827008 4.438843 9.219818 10.291504 32 H 1.087389 5.395005 7.543208 3.759473 3.270439 33 H 5.418947 1.079706 4.006270 3.177163 4.554425 34 H 7.601658 5.399309 1.096732 6.774179 7.957031 35 H 6.123382 3.921102 1.092823 5.116791 6.260840 36 H 7.429445 4.776587 2.137578 6.467583 7.798966 37 H 6.415271 5.486691 2.683159 6.405173 7.451537 38 H 4.217449 3.670946 2.929113 4.123755 5.083004 39 H 4.609950 3.115753 4.246464 4.059551 5.225465 40 H 3.839351 5.273348 8.870365 3.321309 2.041103 41 H 4.353391 4.104091 7.935040 2.630387 2.050789 42 H 7.440178 6.087019 3.893309 7.298250 8.458380 43 H 3.055361 4.372228 5.025252 4.107060 4.730642 44 H 10.595034 8.302695 6.818458 9.064518 9.727975 45 H 10.801882 9.325740 6.464504 10.014585 10.700923 46 H 8.666576 4.720619 4.225764 6.445234 7.628716 47 H 12.641988 9.808174 6.248833 11.308279 12.412489 6 7 8 9 10 6 C 0.000000 7 C 4.629469 0.000000 8 C 4.525776 1.541243 0.000000 9 C 3.101730 2.380311 1.534852 0.000000 10 C 2.546448 2.346053 2.376985 1.551343 0.000000 11 N 3.645516 7.934455 8.073216 6.676060 6.054714 12 N 2.680475 7.219749 6.924084 5.402396 5.182118 13 N 1.346255 5.159134 4.639873 3.110103 3.103221 14 N 2.293411 5.278117 5.803323 4.707540 3.669263 15 N 1.377590 3.454764 3.667432 2.525112 1.468468 16 O 5.189353 2.442288 1.416682 2.385616 2.906924 17 O 3.396180 3.639602 2.435293 1.388739 2.491308 18 O 10.111925 8.738114 9.629600 9.751314 9.862416 19 O 9.327928 7.724945 8.284633 8.470378 8.953629 20 O 7.044999 4.795177 6.241396 6.558732 5.970715 21 O 10.254502 6.906614 7.954985 8.770712 8.875407 22 O 11.285683 8.927337 9.718408 10.200053 10.533978 23 O 5.933162 4.410753 5.424092 5.445876 5.352146 24 O 8.955410 5.800604 6.442547 7.189011 7.696462 25 O 3.656820 1.441020 2.372879 2.382210 1.416455 26 O 5.712150 2.398085 3.800285 4.358706 4.072444 27 O 8.913413 6.638822 7.605580 7.997465 8.126333 28 O 7.863089 4.678324 5.858089 6.527626 6.494323 29 P 9.978457 8.015901 8.820605 9.136954 9.415903 30 P 6.409006 3.894645 5.169169 5.525011 5.279981 31 P 8.908950 5.852534 6.798634 7.474889 7.690442 32 H 3.213210 7.096892 6.374233 4.873802 5.128577 33 H 3.224753 3.757245 4.710171 4.125497 2.824155 34 H 5.977965 2.159135 2.814964 3.729300 4.202820 35 H 4.462597 2.184837 2.858326 2.968438 3.249263 36 H 5.564348 1.096202 2.192499 3.313445 3.139528 37 H 5.219669 2.213483 1.099083 2.192814 3.351379 38 H 2.997450 2.693722 2.146854 1.104755 2.153930 39 H 2.951013 3.009222 2.855390 2.184661 1.095801 40 H 4.423687 8.817829 8.862383 7.420746 6.911745 41 H 4.003742 7.941430 8.269818 6.967498 6.199873 42 H 6.077069 2.655038 1.951491 3.234847 3.690990 43 H 2.733846 4.259579 3.259927 1.904676 2.651504 44 H 9.310553 8.279816 9.170378 9.166461 9.219020 45 H 9.782061 7.943452 8.384696 8.668760 9.288232 46 H 6.627436 5.052440 6.474588 6.577281 5.845852 47 H 10.968561 7.515473 8.450206 9.330048 9.554850 11 12 13 14 15 11 N 0.000000 12 N 2.321591 0.000000 13 N 4.166634 2.411191 0.000000 14 N 3.073632 3.719622 3.589777 0.000000 15 N 4.624491 4.036651 2.454286 2.260406 0.000000 16 O 8.824716 7.561910 5.181443 6.570087 4.354692 17 O 6.904200 5.235274 2.850185 5.424705 3.287657 18 O 10.824463 11.356245 10.878804 9.311638 9.570702 19 O 10.577789 10.591523 9.835109 9.110360 8.866187 20 O 8.694928 9.202398 8.142622 5.980603 5.941554 21 O 12.244070 12.343069 11.018855 9.793232 9.239134 22 O 12.651620 12.828294 11.927706 10.836287 10.596197 23 O 7.566653 7.767378 6.804781 5.351032 5.160639 24 O 11.187606 10.890226 9.465357 9.004189 8.125375 25 O 6.860627 6.331360 4.423232 4.078644 2.333305 26 O 8.276317 8.146825 6.566902 5.476975 4.518560 27 O 10.397053 10.636952 9.681597 8.342067 8.134699 28 O 9.986679 10.045446 8.683232 7.421494 6.811329 29 P 11.203209 11.436737 10.648554 9.474505 9.351674 30 P 8.399726 8.566862 7.336307 5.807193 5.376651 31 P 10.912078 10.903553 9.610380 8.592406 7.989073 32 H 4.377713 2.057085 2.061346 5.118443 4.483168 33 H 5.205970 5.513209 4.503496 2.133378 2.141021 34 H 8.948562 8.308987 6.441194 6.472727 4.985513 35 H 7.204545 6.688163 5.057305 4.850610 3.587184 36 H 8.850732 8.201367 6.115840 6.068231 4.319654 37 H 8.672111 7.437198 5.202666 6.551915 4.495164 38 H 6.294024 5.108026 3.067873 4.473686 2.591229 39 H 6.402280 5.436006 3.332325 4.155596 2.095401 40 H 1.008231 2.508285 4.717015 4.076806 5.514565 41 H 1.007729 3.237618 4.775902 2.798896 4.733626 42 H 9.691161 8.499544 6.131092 7.306866 5.149100 43 H 6.080014 4.297407 1.941905 4.935081 3.001882 44 H 9.880868 10.477000 10.102104 8.447833 8.824053 45 H 11.227000 11.072759 10.193254 9.750381 9.319743 46 H 7.965804 8.660688 7.803452 5.312620 5.595479 47 H 13.024233 13.031582 11.661235 10.625336 9.979774 16 17 18 19 20 16 O 0.000000 17 O 2.699139 0.000000 18 O 10.955815 10.937799 0.000000 19 O 9.631715 9.512981 2.515448 0.000000 20 O 7.213879 7.944171 5.616882 6.070066 0.000000 21 O 8.939986 10.045063 4.612484 4.582570 4.384511 22 O 10.940155 11.360137 2.614433 2.625479 6.396132 23 O 6.723240 6.740142 4.544786 4.213392 2.639417 24 O 7.567220 8.312903 4.730902 3.312644 4.997943 25 O 3.002871 3.602311 9.136924 8.391004 4.794223 26 O 4.808733 5.735921 6.720302 6.182199 2.501344 27 O 8.847315 9.254479 2.481775 2.549413 3.886445 28 O 6.917834 7.860581 4.894188 4.605390 2.450586 29 P 10.111453 10.305937 1.596074 1.608914 5.470319 30 P 6.307536 6.897024 5.195355 5.004814 1.602818 31 P 7.922040 8.726708 4.042870 3.469871 3.854418 32 H 6.833838 4.216250 12.143962 10.980986 10.020649 33 H 5.413990 5.194344 8.780272 8.604820 4.417434 34 H 3.953962 4.927577 7.172767 5.894982 4.377890 35 H 4.219025 4.272940 6.871267 5.775065 4.091507 36 H 2.567699 4.436349 9.153004 8.232441 4.862833 37 H 2.085930 2.873968 9.347785 7.773157 6.537412 38 H 3.319873 2.072035 8.880782 7.552634 6.214394 39 H 2.841492 2.621645 10.922560 10.031122 6.777571 40 H 9.607244 7.527638 11.419953 11.141820 9.619062 41 H 9.059532 7.368305 10.402430 10.377751 8.178780 42 H 0.969508 3.629684 11.034739 9.707939 7.237005 43 H 3.604088 0.985063 11.076836 9.730830 8.205755 44 H 10.517197 10.344030 0.972350 2.669572 5.210493 45 H 9.695793 9.649382 3.325437 0.971293 6.694706 46 H 7.457177 7.937362 5.824974 6.425870 0.971043 47 H 9.411467 10.553661 4.942656 4.694101 5.341402 21 22 23 24 25 21 O 0.000000 22 O 3.372938 0.000000 23 O 4.699238 5.550766 0.000000 24 O 2.619130 3.561323 3.961064 0.000000 25 O 7.733553 9.685628 4.614652 6.841082 0.000000 26 O 4.897192 7.026148 2.613878 4.380283 2.863517 27 O 2.565643 2.618483 3.028698 2.608764 7.229748 28 O 2.442973 4.738604 2.643311 2.636011 5.359631 29 P 3.526291 1.470772 4.289120 3.285207 8.644780 30 P 3.999103 5.755368 1.474155 3.778833 4.218125 31 P 1.600742 3.274598 3.370019 1.473568 6.684092 32 H 12.723921 13.278554 8.432334 10.976375 6.467816 33 H 8.345066 9.956363 4.463597 7.831715 2.500531 34 H 5.178307 6.992947 3.478814 3.698689 3.389732 35 H 6.001700 7.327962 2.607263 4.562497 2.720432 36 H 6.778196 9.146866 4.982511 5.954065 2.048089 37 H 7.648062 9.233099 5.448464 5.874319 3.315814 38 H 8.307659 9.432143 4.719388 6.597349 2.787181 39 H 9.749106 11.557626 6.393986 8.641931 2.065164 40 H 13.067231 13.299669 8.371679 11.931131 7.785940 41 H 11.878953 12.325066 7.248323 11.020873 6.821448 42 H 8.629240 10.815554 6.942022 7.362901 3.471342 43 H 10.555177 11.703779 6.904202 8.832441 3.956501 44 H 4.993880 3.440280 3.948737 4.915701 8.561447 45 H 4.706272 2.678839 4.853121 3.139435 8.743334 46 H 5.250474 6.953813 2.744503 5.745005 4.785237 47 H 0.971832 3.180585 5.463065 2.671885 8.447533 26 27 28 29 30 26 O 0.000000 27 O 4.575958 0.000000 28 O 2.506353 2.488064 0.000000 29 P 6.110239 1.645108 4.076600 0.000000 30 P 1.600110 3.182265 1.631798 4.745377 0.000000 31 P 3.929851 1.620987 1.609788 2.854849 2.961126 32 H 8.498876 11.199842 10.467374 11.975705 9.149073 33 H 3.773807 7.358192 5.934073 8.732465 4.395398 34 H 2.076851 4.957700 3.223006 6.210045 3.014933 35 H 2.084427 5.037157 3.739416 6.244692 2.748282 36 H 2.570243 6.909843 4.697480 8.362060 4.163225 37 H 4.063617 7.322777 5.743312 8.412049 5.277868 38 H 4.146138 7.276771 6.090663 8.312010 5.049208 39 H 4.911693 9.141815 7.386754 10.467292 6.215114 40 H 9.197479 11.131954 10.848860 11.841743 9.281830 41 H 8.029584 10.035413 9.651621 10.875181 8.043618 42 H 4.828932 8.810196 6.762580 10.097801 6.359704 43 H 6.170634 9.559780 8.311299 10.568237 7.211401 44 H 6.313441 2.595716 4.792300 2.168177 4.784327 45 H 6.559453 3.115845 4.954507 2.158221 5.530644 46 H 2.967565 4.417111 3.313389 5.904811 2.147638 47 H 5.661550 3.115963 3.267826 3.694056 4.850408 31 32 33 34 35 31 P 0.000000 32 H 11.240979 0.000000 33 H 7.315948 6.436274 0.000000 34 H 4.001430 8.189068 5.102665 0.000000 35 H 4.628944 6.813893 3.819612 1.784785 0.000000 36 H 5.941652 8.068626 4.316588 2.494798 3.066052 37 H 6.448813 6.756637 5.550347 2.527353 2.916136 38 H 6.906685 4.733184 4.110244 3.468991 2.365944 39 H 8.636599 5.245677 3.368481 5.047214 4.291919 40 H 11.703180 4.487567 6.207192 9.777481 8.026031 41 H 10.617668 5.270997 4.880948 8.916810 7.171603 42 H 7.739044 7.793216 5.956222 3.890055 4.542383 43 H 9.185218 3.247131 5.085793 5.554794 4.618597 44 H 4.206083 11.343755 8.041137 6.873190 6.349090 45 H 3.658955 11.299013 9.194474 5.988343 6.082379 46 H 4.634388 9.645600 3.904101 4.908217 4.279242 47 H 2.144177 13.316551 9.201718 5.661101 6.620655 36 37 38 39 40 36 H 0.000000 37 H 2.777776 0.000000 38 H 3.759481 2.418265 0.000000 39 H 3.542693 3.905950 3.045998 0.000000 40 H 9.760778 9.412373 7.010247 7.234934 0.000000 41 H 8.806680 8.900619 6.571924 6.592238 1.747465 42 H 2.410223 2.337923 4.060164 3.646547 10.497158 43 H 5.133829 3.725631 2.293007 2.775000 6.649341 44 H 8.771454 8.957801 8.273824 10.282309 10.469348 45 H 8.416325 7.762016 7.775419 10.348623 11.779833 46 H 5.240540 6.867459 6.208795 6.642036 8.889410 47 H 7.369755 8.038408 8.860164 10.426144 13.826387 41 42 43 44 45 41 H 0.000000 42 H 9.876977 0.000000 43 H 6.619780 4.556128 0.000000 44 H 9.449772 10.670312 10.418510 0.000000 45 H 11.087258 9.719677 9.928984 3.606407 0.000000 46 H 7.386411 7.590705 8.087753 5.286369 7.133514 47 H 12.695492 9.051148 11.101792 5.453563 4.635466 46 47 46 H 0.000000 47 H 6.208508 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.934681 1.439961 -1.663870 2 6 0 -3.270132 0.605513 1.685870 3 6 0 -0.088888 -1.761497 -0.039436 4 6 0 -4.562871 1.879516 0.587036 5 6 0 -5.365918 2.899277 0.031374 6 6 0 -4.546924 0.665843 -0.107008 7 6 0 -1.309064 -2.621997 0.264964 8 6 0 -2.099201 -3.036678 -0.991680 9 6 0 -3.069413 -1.857011 -1.142817 10 6 0 -3.401054 -1.563075 0.343884 11 7 0 -5.486402 4.115098 0.607000 12 7 0 -6.047235 2.650429 -1.104722 13 7 0 -5.216136 0.391189 -1.242404 14 7 0 -3.760367 1.823438 1.709867 15 7 0 -3.697202 -0.149252 0.608078 16 8 0 -2.868663 -4.201972 -0.752924 17 8 0 -4.155234 -2.156347 -1.955214 18 8 0 5.262525 3.119126 -0.191505 19 8 0 4.456440 1.876433 -2.224586 20 8 0 1.794403 -0.062224 2.874519 21 8 0 5.457740 -1.369739 0.851079 22 8 0 6.688515 1.112659 -1.072357 23 8 0 1.355729 0.887827 0.451403 24 8 0 4.094483 -1.307390 -1.384428 25 8 0 -2.252666 -1.915969 1.094228 26 8 0 0.575709 -1.486222 1.218096 27 8 0 4.362781 0.824081 0.095606 28 8 0 3.039150 -1.069369 1.019355 29 15 0 5.347252 1.690331 -0.897776 30 15 0 1.633466 -0.288119 1.295882 31 15 0 4.241975 -0.788742 -0.013058 32 1 0 -6.503146 1.289736 -2.578581 33 1 0 -2.591895 0.182202 2.411520 34 1 0 0.603853 -2.312230 -0.687220 35 1 0 -0.358883 -0.818551 -0.521325 36 1 0 -0.977731 -3.497743 0.835004 37 1 0 -1.460560 -3.152622 -1.878629 38 1 0 -2.493961 -0.995016 -1.525314 39 1 0 -4.256859 -2.167745 0.664435 40 1 0 -6.023943 4.828387 0.139243 41 1 0 -4.940581 4.344992 1.422320 42 1 0 -2.260816 -4.942726 -0.605444 43 1 0 -4.719964 -1.349284 -1.946365 44 1 0 4.348020 3.415873 -0.046288 45 1 0 4.789704 1.323408 -2.950195 46 1 0 1.207150 0.647650 3.181337 47 1 0 6.152198 -1.720945 0.268979 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1946152 0.0551521 0.0489646 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3993.6928563107 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.65931451 A.U. after 13 cycles Convg = 0.4661D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002143647 RMS 0.000496186 Step number 19 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 4.34D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00125 0.00263 0.00325 0.00473 0.00717 Eigenvalues --- 0.01301 0.01742 0.01885 0.02109 0.02184 Eigenvalues --- 0.02238 0.02319 0.02359 0.02370 0.02443 Eigenvalues --- 0.02529 0.02876 0.02959 0.03143 0.03359 Eigenvalues --- 0.03840 0.04194 0.04346 0.04590 0.05115 Eigenvalues --- 0.05283 0.05324 0.05360 0.05398 0.05474 Eigenvalues --- 0.05496 0.05506 0.05517 0.05693 0.05706 Eigenvalues --- 0.05816 0.06022 0.06157 0.06500 0.07416 Eigenvalues --- 0.07769 0.09318 0.10471 0.11624 0.13623 Eigenvalues --- 0.13705 0.13815 0.13861 0.13960 0.14419 Eigenvalues --- 0.14700 0.14745 0.15173 0.15909 0.15989 Eigenvalues --- 0.15999 0.16000 0.16000 0.16010 0.16020 Eigenvalues --- 0.16069 0.16218 0.16494 0.16709 0.17098 Eigenvalues --- 0.17571 0.18210 0.18757 0.20539 0.21020 Eigenvalues --- 0.21262 0.21401 0.21723 0.21813 0.21971 Eigenvalues --- 0.22220 0.23556 0.23679 0.24083 0.24636 Eigenvalues --- 0.24994 0.25018 0.25038 0.25229 0.25897 Eigenvalues --- 0.26581 0.27556 0.28387 0.29509 0.33909 Eigenvalues --- 0.34041 0.34181 0.34237 0.34267 0.34298 Eigenvalues --- 0.38072 0.38811 0.39464 0.40025 0.41426 Eigenvalues --- 0.42355 0.43311 0.44013 0.44317 0.46184 Eigenvalues --- 0.48660 0.50404 0.51121 0.51153 0.51741 Eigenvalues --- 0.51995 0.53212 0.54198 0.55306 0.56630 Eigenvalues --- 0.59776 0.61320 0.62221 0.64611 0.76818 Eigenvalues --- 0.76835 0.77438 0.78104 0.79635 0.92007 Eigenvalues --- 0.94259 0.94494 0.96128 0.97862 0.98624 Eigenvalues --- 0.99017 0.99197 0.99516 0.99918 1.01866 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.341 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.68612 -0.68612 Cosine: 0.795 > 0.500 Length: 1.258 GDIIS step was calculated using 2 of the last 19 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.899 Iteration 1 RMS(Cart)= 0.28507569 RMS(Int)= 0.03405725 Iteration 2 RMS(Cart)= 0.10923433 RMS(Int)= 0.00424490 Iteration 3 RMS(Cart)= 0.00564071 RMS(Int)= 0.00021226 Iteration 4 RMS(Cart)= 0.00003582 RMS(Int)= 0.00021020 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52867 0.00006 -0.00038 -0.00012 -0.00051 2.52815 R2 2.53101 -0.00056 0.00071 -0.00010 0.00061 2.53162 R3 2.05487 0.00007 -0.00003 0.00033 0.00031 2.05517 R4 2.48141 -0.00047 -0.00040 -0.00059 -0.00103 2.48038 R5 2.61418 0.00084 0.00131 0.00130 0.00275 2.61693 R6 2.04035 0.00007 0.00018 0.00036 0.00054 2.04089 R7 2.87955 -0.00031 0.00026 0.00120 0.00146 2.88102 R8 2.73773 -0.00026 0.00242 0.00273 0.00515 2.74287 R9 2.07252 0.00008 -0.00019 0.00029 0.00010 2.07262 R10 2.06514 0.00016 -0.00044 -0.00114 -0.00158 2.06355 R11 2.66817 -0.00045 0.00061 -0.00010 0.00051 2.66868 R12 2.64221 -0.00041 0.00029 -0.00021 0.00003 2.64224 R13 2.61022 0.00094 -0.00060 0.00029 -0.00050 2.60973 R14 2.55224 0.00035 0.00026 0.00113 0.00139 2.55363 R15 2.54716 0.00004 -0.00008 0.00011 0.00002 2.54718 R16 2.54405 -0.00045 0.00077 0.00001 0.00079 2.54485 R17 2.60327 0.00019 -0.00044 -0.00049 -0.00079 2.60248 R18 2.91253 0.00052 -0.00772 -0.00327 -0.01093 2.90160 R19 2.72313 -0.00050 0.00447 0.00283 0.00718 2.73031 R20 2.07152 0.00001 -0.00034 -0.00055 -0.00089 2.07064 R21 2.90045 0.00012 -0.00175 -0.00065 -0.00223 2.89822 R22 2.67714 -0.00050 0.00560 0.00276 0.00836 2.68550 R23 2.07696 0.00020 -0.00103 -0.00014 -0.00117 2.07580 R24 2.93161 -0.00101 0.00302 0.00389 0.00692 2.93853 R25 2.62434 0.00182 -0.00681 -0.00114 -0.00794 2.61639 R26 2.08769 -0.00033 0.00312 0.00204 0.00516 2.09285 R27 2.77500 -0.00072 -0.00449 -0.00188 -0.00637 2.76863 R28 2.67671 -0.00014 0.00485 0.00159 0.00628 2.68300 R29 2.07076 0.00031 0.00055 0.00006 0.00061 2.07137 R30 1.90528 0.00029 -0.00040 0.00031 -0.00009 1.90519 R31 1.90433 0.00039 -0.00041 0.00041 -0.00000 1.90433 R32 1.83210 0.00022 -0.00045 0.00043 -0.00001 1.83209 R33 1.86150 0.00060 0.00078 0.00150 0.00227 1.86377 R34 3.01614 -0.00042 -0.00542 -0.00870 -0.01412 3.00202 R35 1.83748 0.00081 -0.00085 0.00079 -0.00007 1.83741 R36 3.04041 -0.00094 -0.00095 -0.00108 -0.00203 3.03837 R37 1.83548 0.00097 -0.00133 0.00010 -0.00122 1.83425 R38 3.02889 -0.00044 -0.00195 -0.00355 -0.00550 3.02339 R39 1.83500 0.00098 -0.00132 -0.00019 -0.00151 1.83349 R40 3.02496 -0.00100 -0.00486 -0.00570 -0.01056 3.01440 R41 1.83650 0.00095 -0.00132 0.00042 -0.00091 1.83559 R42 2.77936 0.00043 0.00016 0.00233 0.00249 2.78185 R43 2.78575 0.00039 -0.00035 0.00067 0.00032 2.78607 R44 2.78464 0.00066 0.00081 0.00395 0.00476 2.78940 R45 3.02377 -0.00036 -0.00208 -0.00105 -0.00313 3.02064 R46 3.10880 0.00188 -0.00286 0.00015 -0.00271 3.10609 R47 3.06322 0.00214 -0.00488 -0.00128 -0.00616 3.05706 R48 3.08365 0.00149 -0.00002 0.00128 0.00125 3.08491 R49 3.04206 0.00126 -0.00169 -0.00902 -0.01072 3.03134 A1 2.24207 0.00016 -0.00172 -0.00125 -0.00299 2.23908 A2 2.01807 0.00007 0.00039 0.00070 0.00108 2.01915 A3 2.02305 -0.00023 0.00139 0.00054 0.00191 2.02496 A4 1.98781 -0.00027 0.00003 -0.00007 0.00011 1.98793 A5 2.19676 -0.00002 0.00125 0.00072 0.00183 2.19859 A6 2.09861 0.00029 -0.00126 -0.00066 -0.00206 2.09655 A7 1.87679 0.00037 -0.00223 -0.00016 -0.00240 1.87439 A8 1.91793 0.00016 0.00043 0.00310 0.00352 1.92145 A9 1.95791 -0.00011 -0.00092 0.00099 0.00006 1.95797 A10 1.89478 -0.00007 -0.00122 0.00005 -0.00117 1.89361 A11 1.90937 -0.00036 0.00190 -0.00467 -0.00277 1.90660 A12 1.90593 0.00002 0.00197 0.00061 0.00257 1.90850 A13 2.02424 -0.00009 -0.00051 -0.00153 -0.00200 2.02225 A14 2.31812 -0.00012 0.00168 0.00190 0.00360 2.32171 A15 1.94083 0.00021 -0.00116 -0.00037 -0.00162 1.93921 A16 2.13316 0.00003 -0.00038 -0.00024 -0.00062 2.13254 A17 2.07814 -0.00029 0.00112 0.00021 0.00132 2.07945 A18 2.07184 0.00026 -0.00077 0.00007 -0.00071 2.07113 A19 2.20193 0.00063 -0.00125 0.00166 0.00031 2.20223 A20 1.83689 -0.00022 0.00146 0.00079 0.00242 1.83931 A21 2.24425 -0.00041 -0.00020 -0.00225 -0.00261 2.24164 A22 1.98185 0.00043 0.00134 0.00216 0.00372 1.98557 A23 1.94188 -0.00049 -0.00581 0.00093 -0.00464 1.93724 A24 1.88914 0.00016 0.00047 -0.00534 -0.00503 1.88411 A25 1.83934 0.00008 0.00154 0.00209 0.00304 1.84239 A26 1.94335 -0.00032 -0.00025 0.00439 0.00427 1.94762 A27 1.86511 0.00011 0.00273 -0.00436 -0.00151 1.86360 A28 1.76966 -0.00024 0.00440 0.00713 0.01105 1.78071 A29 1.94158 0.00012 -0.00252 0.00015 -0.00230 1.93929 A30 1.96976 0.00017 0.00176 0.00083 0.00274 1.97251 A31 1.88122 0.00000 -0.00036 -0.00370 -0.00392 1.87730 A32 1.94864 -0.00008 0.00004 -0.00060 -0.00047 1.94818 A33 1.94425 -0.00001 -0.00276 -0.00317 -0.00604 1.93821 A34 1.75828 -0.00017 -0.00355 -0.00124 -0.00542 1.75287 A35 1.96728 0.00065 -0.00233 0.00203 -0.00010 1.96718 A36 1.88024 -0.00010 -0.00137 -0.00431 -0.00577 1.87446 A37 2.02007 -0.00061 0.01436 0.00766 0.02230 2.04236 A38 1.87058 0.00030 -0.00997 -0.00292 -0.01292 1.85766 A39 1.95294 -0.00005 0.00139 -0.00196 -0.00059 1.95235 A40 1.98007 -0.00126 0.00708 0.00207 0.00930 1.98938 A41 1.86203 0.00052 -0.00829 0.00082 -0.00812 1.85391 A42 1.92063 -0.00009 0.00907 0.00383 0.01287 1.93350 A43 1.88396 0.00038 -0.00561 -0.00081 -0.00603 1.87792 A44 1.89773 0.00031 0.00082 -0.00207 -0.00167 1.89606 A45 1.91851 0.00018 -0.00363 -0.00410 -0.00753 1.91097 A46 2.07911 -0.00010 0.00011 -0.00237 -0.00295 2.07615 A47 2.09656 0.00010 -0.00112 -0.00197 -0.00378 2.09278 A48 2.09756 -0.00001 -0.00067 -0.00270 -0.00407 2.09349 A49 2.06769 0.00008 0.00031 0.00112 0.00140 2.06908 A50 1.95231 -0.00048 0.00211 -0.00021 0.00194 1.95425 A51 1.81286 0.00001 0.00088 0.00032 0.00107 1.81393 A52 1.84629 0.00026 -0.00126 -0.00055 -0.00224 1.84405 A53 2.21831 0.00113 -0.00454 0.00157 -0.00394 2.21437 A54 2.21513 -0.00141 0.00397 -0.00304 -0.00013 2.21501 A55 1.88975 -0.00051 -0.00169 -0.00331 -0.00500 1.88475 A56 1.84044 0.00110 0.00106 0.01241 0.01347 1.85391 A57 1.97057 0.00063 -0.00377 -0.00253 -0.00631 1.96426 A58 1.93932 -0.00013 0.00733 0.00602 0.01335 1.95266 A59 1.93211 0.00008 0.00003 0.00228 0.00231 1.93442 A60 1.92895 -0.00026 0.00742 0.00624 0.01366 1.94261 A61 1.92635 -0.00032 0.00235 0.00016 0.00077 1.92712 A62 2.08027 -0.00033 0.00062 -0.00239 -0.00177 2.07850 A63 2.12707 0.00017 -0.02615 -0.04499 -0.07115 2.05593 A64 2.30350 0.00105 -0.01033 0.00709 -0.00324 2.30026 A65 1.80491 0.00046 -0.00688 -0.01831 -0.02519 1.77972 A66 2.04041 -0.00049 0.00379 0.01444 0.01831 2.05872 A67 1.74407 0.00029 0.00344 0.00859 0.01218 1.75625 A68 2.04032 0.00005 0.00417 0.00322 0.00752 2.04784 A69 1.80035 0.00019 0.00185 0.02089 0.02287 1.82321 A70 1.99390 -0.00036 -0.00669 -0.02677 -0.03345 1.96045 A71 2.06089 0.00001 0.00003 0.00421 0.00424 2.06512 A72 1.79239 -0.00009 0.00087 0.00300 0.00388 1.79627 A73 1.71923 0.00006 -0.00076 -0.00822 -0.00897 1.71025 A74 2.03186 0.00020 -0.00190 -0.00477 -0.00667 2.02520 A75 2.03436 -0.00016 0.00079 0.00016 0.00096 2.03532 A76 1.77494 -0.00005 0.00129 0.00574 0.00704 1.78199 A77 2.03831 0.00007 0.00380 0.00526 0.00914 2.04745 A78 1.84246 -0.00018 0.00290 0.02130 0.02426 1.86672 A79 1.72947 -0.00025 -0.00230 -0.01148 -0.01391 1.71555 A80 2.00429 -0.00010 -0.00768 -0.02585 -0.03350 1.97079 A81 2.04959 -0.00055 -0.00055 -0.00006 -0.00054 2.04905 A82 1.75803 0.00114 0.00492 0.01584 0.02079 1.77881 D1 0.00293 -0.00012 -0.00643 -0.00017 -0.00660 -0.00367 D2 -3.14102 0.00009 0.00251 -0.00768 -0.00518 3.13699 D3 -0.00212 0.00010 0.00270 -0.00362 -0.00092 -0.00304 D4 -3.14135 -0.00011 -0.00625 0.00391 -0.00235 3.13948 D5 0.00413 0.00030 0.00195 0.01847 0.02042 0.02455 D6 -3.14027 0.00014 -0.00521 0.01209 0.00677 -3.13350 D7 -0.01111 -0.00011 -0.00734 -0.00728 -0.01459 -0.02570 D8 -3.06803 0.00014 0.02545 0.01772 0.04291 -3.02512 D9 3.13312 0.00004 -0.00061 -0.00130 -0.00182 3.13129 D10 0.07619 0.00029 0.03219 0.02370 0.05568 0.13187 D11 -3.10947 -0.00016 0.00105 -0.01694 -0.01611 -3.12557 D12 1.10206 -0.00020 0.00228 -0.02177 -0.01925 1.08281 D13 -0.94220 -0.00016 0.00200 -0.01377 -0.01179 -0.95399 D14 -1.05014 0.00005 -0.00148 -0.01528 -0.01696 -1.06711 D15 -3.12181 0.00000 -0.00024 -0.02010 -0.02011 3.14127 D16 1.11712 0.00005 -0.00053 -0.01210 -0.01265 1.10447 D17 1.07360 0.00011 0.00072 -0.01166 -0.01115 1.06245 D18 -0.99807 0.00006 0.00196 -0.01648 -0.01429 -1.01235 D19 -3.04232 0.00011 0.00167 -0.00848 -0.00683 -3.04916 D20 -2.84270 -0.00009 -0.01652 -0.01069 -0.02720 -2.86990 D21 1.36625 -0.00044 -0.01511 -0.01430 -0.02941 1.33684 D22 -0.71215 -0.00021 -0.01787 -0.01235 -0.03022 -0.74237 D23 3.12691 0.00018 -0.00331 0.00250 -0.00079 3.12611 D24 -0.00298 0.00004 0.00141 -0.00155 -0.00012 -0.00309 D25 -0.01543 -0.00005 0.00102 -0.00854 -0.00748 -0.02291 D26 3.13787 -0.00018 0.00574 -0.01259 -0.00681 3.13107 D27 0.00398 -0.00006 -0.00546 -0.00272 -0.00821 -0.00424 D28 3.12989 0.00014 -0.00523 0.01041 0.00520 3.13509 D29 -3.13703 0.00011 -0.00888 0.00597 -0.00297 -3.14000 D30 -0.01112 0.00032 -0.00865 0.01910 0.01044 -0.00068 D31 -3.13637 -0.00016 0.00008 -0.01233 -0.01226 3.13455 D32 0.00450 -0.00038 0.00426 -0.02298 -0.01871 -0.01421 D33 3.07256 -0.00007 -0.00567 -0.02796 -0.03356 3.03900 D34 0.08183 0.00003 0.00804 0.02519 0.03316 0.11499 D35 -0.08071 0.00006 -0.01036 -0.02393 -0.03422 -0.11493 D36 -3.07144 0.00016 0.00335 0.02923 0.03250 -3.03893 D37 -0.00005 0.00004 0.00381 0.00288 0.00671 0.00666 D38 -3.13034 -0.00009 0.00836 -0.00103 0.00736 -3.12298 D39 -0.00154 -0.00000 0.00351 0.00502 0.00857 0.00703 D40 -3.12378 -0.00026 0.00322 -0.01123 -0.00799 -3.13177 D41 0.01275 -0.00013 0.00920 -0.00731 0.00187 0.01462 D42 3.06987 -0.00022 -0.02372 -0.03196 -0.05590 3.01397 D43 3.13814 0.00010 0.00942 0.00630 0.01573 -3.12931 D44 -0.08791 0.00001 -0.02350 -0.01835 -0.04204 -0.12996 D45 -1.54134 0.00027 -0.01172 -0.02038 -0.03214 -1.57348 D46 2.74566 0.00034 -0.01260 -0.01990 -0.03246 2.71320 D47 0.54542 0.00011 -0.00825 -0.01642 -0.02468 0.52074 D48 0.58833 -0.00003 -0.01710 -0.01649 -0.03360 0.55474 D49 -1.40785 0.00004 -0.01797 -0.01602 -0.03391 -1.44177 D50 2.67509 -0.00019 -0.01362 -0.01254 -0.02613 2.64896 D51 2.60426 -0.00001 -0.01314 -0.01830 -0.03154 2.57272 D52 0.60808 0.00006 -0.01401 -0.01782 -0.03186 0.57621 D53 -1.59216 -0.00016 -0.00966 -0.01434 -0.02408 -1.61625 D54 1.89278 0.00046 0.04026 0.02418 0.06451 1.95728 D55 -0.26251 0.00017 0.04104 0.01964 0.06072 -0.20179 D56 -2.33159 0.00045 0.03928 0.01564 0.05503 -2.27655 D57 -0.66215 -0.00005 -0.01076 0.00921 -0.00140 -0.66355 D58 -2.82572 0.00046 -0.02455 -0.00022 -0.02466 -2.85038 D59 1.29436 0.00016 -0.02377 0.00402 -0.01972 1.27464 D60 1.37859 -0.00002 -0.01169 0.01123 -0.00041 1.37818 D61 -0.78497 0.00049 -0.02548 0.00180 -0.02367 -0.80864 D62 -2.94808 0.00019 -0.02470 0.00605 -0.01873 -2.96681 D63 -2.76389 -0.00008 -0.01537 0.00439 -0.01086 -2.77475 D64 1.35574 0.00043 -0.02915 -0.00504 -0.03412 1.32161 D65 -0.80737 0.00013 -0.02837 -0.00080 -0.02918 -0.83655 D66 -1.15991 -0.00044 -0.02885 0.02225 -0.00683 -1.16674 D67 -3.08542 -0.00023 -0.03262 0.01576 -0.01663 -3.10205 D68 1.05437 -0.00012 -0.03066 0.02100 -0.00966 1.04471 D69 2.60701 0.00048 0.02398 0.00129 0.02511 2.63212 D70 0.53488 0.00040 0.03221 0.00056 0.03258 0.56746 D71 -1.54574 -0.00006 0.03636 0.00289 0.03938 -1.50636 D72 -1.54932 0.00084 0.02617 0.00694 0.03304 -1.51629 D73 2.66174 0.00075 0.03441 0.00620 0.04050 2.70223 D74 0.58111 0.00029 0.03856 0.00854 0.04731 0.62842 D75 0.64309 0.00057 0.03042 0.00752 0.03781 0.68090 D76 -1.42903 0.00049 0.03865 0.00678 0.04527 -1.38376 D77 2.77353 0.00002 0.04280 0.00912 0.05208 2.82561 D78 3.10034 0.00029 -0.03284 -0.02873 -0.06168 3.03866 D79 1.08927 0.00047 -0.03638 -0.03387 -0.07007 1.01921 D80 -1.06044 0.00060 -0.03530 -0.03433 -0.06971 -1.13015 D81 -2.40899 -0.00038 -0.02513 0.01440 -0.01045 -2.41944 D82 0.83456 -0.00019 0.01451 0.04433 0.05906 0.89362 D83 -0.34953 -0.00023 -0.03488 0.01611 -0.01904 -0.36857 D84 2.89403 -0.00005 0.00475 0.04604 0.05047 2.94450 D85 1.73107 0.00037 -0.04199 0.00959 -0.03233 1.69874 D86 -1.30856 0.00056 -0.00236 0.03952 0.03718 -1.27138 D87 -0.17500 -0.00037 -0.04678 -0.01319 -0.05977 -0.23477 D88 -2.30882 0.00062 -0.04722 -0.01567 -0.06288 -2.37170 D89 1.90700 -0.00008 -0.04278 -0.01038 -0.05321 1.85380 D90 0.94730 0.00003 -0.00461 -0.00568 -0.01033 0.93697 D91 -3.06714 0.00013 -0.00213 -0.00651 -0.00870 -3.07584 D92 -0.90647 -0.00038 -0.00590 -0.02575 -0.03155 -0.93802 D93 2.59440 0.00093 0.06359 0.29519 0.35891 2.95330 D94 0.32560 0.00115 0.06134 0.28923 0.35060 0.67621 D95 -1.87795 0.00143 0.06580 0.30523 0.37087 -1.50708 D96 0.59715 0.00014 -0.00414 -0.02311 -0.02724 0.56991 D97 -1.66436 -0.00006 -0.00237 -0.02239 -0.02477 -1.68914 D98 2.80173 -0.00001 -0.00371 -0.02681 -0.03051 2.77122 D99 0.39682 0.00091 0.05462 0.26887 0.32356 0.72038 D100 -1.85434 0.00116 0.05958 0.28129 0.34077 -1.51357 D101 2.61542 0.00006 0.05442 0.26321 0.31765 2.93307 D102 2.87059 0.00055 0.00345 -0.03945 -0.03601 2.83458 D103 0.59131 0.00047 0.00404 -0.04414 -0.04010 0.55121 D104 -1.63897 0.00058 0.00323 -0.04579 -0.04255 -1.68152 D105 -2.97811 0.00010 -0.02089 -0.04700 -0.06776 -3.04588 D106 1.44762 -0.00052 -0.01509 -0.03543 -0.05068 1.39694 D107 -0.78532 -0.00050 -0.01749 -0.03793 -0.05540 -0.84071 D108 1.47396 0.00073 0.00097 -0.04830 -0.04758 1.42637 D109 -0.79712 0.00087 -0.00077 -0.05372 -0.05444 -0.85156 D110 -3.01691 0.00079 0.00085 -0.04990 -0.04884 -3.06576 D111 -2.20081 -0.00018 -0.03434 -0.18086 -0.21522 -2.41603 D112 0.02206 -0.00020 -0.03441 -0.18160 -0.21601 -0.19395 D113 2.25073 -0.00009 -0.03533 -0.18310 -0.21842 2.03232 D114 2.60498 0.00070 -0.00819 -0.05684 -0.06509 2.53988 D115 -1.46730 0.00027 -0.00544 -0.05898 -0.06441 -1.53171 D116 0.72224 0.00069 -0.01178 -0.07982 -0.09154 0.63070 Item Value Threshold Converged? Maximum Force 0.002144 0.002500 YES RMS Force 0.000496 0.001667 YES Maximum Displacement 2.189391 0.010000 NO RMS Displacement 0.378764 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362667 0.000000 3 C 7.018175 4.417028 0.000000 4 C 2.675686 2.121975 5.954976 0.000000 5 C 2.308752 3.521057 7.218693 1.412202 0.000000 6 C 2.226697 2.200832 5.200463 1.398214 2.381638 7 C 6.508162 4.065673 1.524568 5.618930 6.919995 8 C 5.976530 4.679234 2.562933 5.755193 6.895702 9 C 4.446766 3.765864 3.210312 4.415746 5.454145 10 C 4.408885 2.549341 3.377278 3.637161 4.879958 11 N 3.538249 4.291240 8.197444 2.419378 1.351324 12 N 1.337841 4.436920 7.667564 2.380172 1.347909 13 N 1.339675 3.521599 5.816555 2.447766 2.815271 14 N 4.034568 1.312559 5.549655 1.381007 2.561809 15 N 3.563572 1.384817 4.083452 2.207559 3.523525 16 O 6.469812 5.400556 3.762228 6.444669 7.555660 17 O 4.041200 4.663830 4.528985 4.803147 5.581190 18 O 11.348205 9.264231 6.820711 10.158111 10.932772 19 O 10.754587 9.085827 5.798527 9.997115 10.839600 20 O 9.199049 5.303834 3.859621 7.143179 8.397077 21 O 12.240759 9.093688 5.635849 10.751452 11.940746 22 O 12.842357 10.474184 7.120788 11.692435 12.649601 23 O 7.938360 5.045823 3.034910 6.362829 7.442539 24 O 10.774399 8.355660 4.249364 9.790503 10.925365 25 O 5.700447 2.772890 2.447501 4.471128 5.832644 26 O 7.828088 4.480241 1.451466 6.305187 7.634061 27 O 10.557356 7.912441 4.850075 9.213436 10.237177 28 O 9.960242 6.696107 3.406916 8.407228 9.644836 29 P 11.458664 9.245115 6.128223 10.343704 11.252573 30 P 8.528284 5.146081 2.630163 6.830500 8.062778 31 P 10.810010 7.958635 4.320314 9.491950 10.646894 32 H 1.087552 5.396927 7.699309 3.762930 3.271492 33 H 5.420581 1.079992 4.054722 3.177939 4.556333 34 H 7.789631 5.495407 1.096785 6.945076 8.162328 35 H 6.339789 4.051317 1.091986 5.328216 6.502631 36 H 7.450729 4.785449 2.134169 6.490049 7.827273 37 H 6.494428 5.508507 2.678532 6.467702 7.532478 38 H 4.339948 3.682291 2.954702 4.204028 5.188146 39 H 4.582773 3.098834 4.255208 4.029432 5.187884 40 H 3.837695 5.273722 9.063884 3.319765 2.040005 41 H 4.352168 4.106116 8.114402 2.628405 2.049280 42 H 7.429730 6.090513 3.874594 7.297659 8.454406 43 H 3.069567 4.373483 5.072848 4.116346 4.740729 44 H 10.458830 8.507241 6.355542 9.291333 10.019981 45 H 11.040119 9.398900 5.763993 10.383733 11.276333 46 H 8.764621 4.798293 4.224190 6.557144 7.761931 47 H 12.955317 9.963624 6.346056 11.570576 12.735569 6 7 8 9 10 6 C 0.000000 7 C 4.672766 0.000000 8 C 4.552071 1.535461 0.000000 9 C 3.133956 2.385623 1.533670 0.000000 10 C 2.542957 2.352534 2.373566 1.555005 0.000000 11 N 3.645113 8.005403 8.120912 6.721242 6.049578 12 N 2.679861 7.283726 6.970420 5.449914 5.176333 13 N 1.346674 5.203371 4.672295 3.151042 3.099775 14 N 2.291937 5.322463 5.824762 4.728507 3.663818 15 N 1.377171 3.478586 3.672654 2.533100 1.465098 16 O 5.178874 2.439092 1.421107 2.384728 2.901168 17 O 3.411847 3.642029 2.430789 1.384536 2.508201 18 O 10.074431 8.339814 9.023666 9.223690 9.588781 19 O 9.576287 7.247978 7.637216 8.051269 8.741960 20 O 7.120015 4.795073 6.232638 6.557785 5.975212 21 O 10.414043 6.913313 7.971364 8.814011 8.907386 22 O 11.393117 8.593035 9.305574 9.911872 10.345809 23 O 6.204323 4.410294 5.409980 5.494996 5.448191 24 O 9.186724 5.541642 6.197595 7.109847 7.606045 25 O 3.656901 1.444820 2.373902 2.380605 1.419780 26 O 5.810532 2.398776 3.798390 4.376347 4.091692 27 O 8.961945 6.356762 7.233929 7.707388 7.954175 28 O 8.053534 4.691144 5.886798 6.597799 6.547431 29 P 10.072662 7.639313 8.311948 8.758982 9.203407 30 P 6.580754 3.897277 5.168113 5.561343 5.330178 31 P 9.079391 5.707932 6.648393 7.413310 7.643670 32 H 3.215767 7.153116 6.419569 4.922652 5.125896 33 H 3.223574 3.768779 4.704780 4.121287 2.819412 34 H 6.117109 2.162415 2.826538 3.774090 4.242213 35 H 4.638523 2.184929 2.853985 3.009277 3.309510 36 H 5.577004 1.095734 2.190081 3.311028 3.126189 37 H 5.267459 2.209797 1.098466 2.190967 3.350444 38 H 3.072335 2.686832 2.143469 1.107488 2.149216 39 H 2.932438 2.987383 2.839320 2.197507 1.096122 40 H 4.420896 8.888181 8.909839 7.464142 6.904963 41 H 4.001156 8.007502 8.310866 7.004176 6.194676 42 H 6.072933 2.651926 1.952037 3.232558 3.689312 43 H 2.742478 4.268105 3.261292 1.911172 2.653490 44 H 9.242160 7.849659 8.494481 8.561687 8.916734 45 H 9.848036 7.147824 7.463431 8.034481 8.805562 46 H 6.702333 5.070142 6.473103 6.577679 5.870667 47 H 11.194419 7.629762 8.586346 9.474917 9.676618 11 12 13 14 15 11 N 0.000000 12 N 2.321747 0.000000 13 N 4.165569 2.409495 0.000000 14 N 3.077295 3.721271 3.589030 0.000000 15 N 4.626736 4.036374 2.452741 2.261268 0.000000 16 O 8.813565 7.546342 5.166822 6.562824 4.346466 17 O 6.921024 5.251824 2.869064 5.435283 3.295275 18 O 11.344138 11.497144 10.697294 9.661676 9.486818 19 O 11.520982 11.184506 9.974559 9.701994 8.958333 20 O 8.865515 9.339314 8.219459 6.081861 5.978385 21 O 12.563832 12.626006 11.194823 9.968431 9.325296 22 O 13.218925 13.184749 11.990208 11.135510 10.586330 23 O 8.031491 8.158273 7.062821 5.692448 5.350781 24 O 11.753434 11.363874 9.706181 9.307093 8.209808 25 O 6.861994 6.334459 4.427202 4.071058 2.328093 26 O 8.448663 8.298180 6.666699 5.589939 4.577280 27 O 10.813163 10.857570 9.673248 8.588654 8.105323 28 O 10.319204 10.347323 8.887515 7.624674 6.927542 29 P 11.817061 11.770643 10.657156 9.844122 9.343429 30 P 8.702299 8.826416 7.506905 6.015077 5.488755 31 P 11.342437 11.245716 9.778705 8.836006 8.059077 32 H 4.378458 2.057665 2.062978 5.121183 4.483886 33 H 5.210089 5.514213 4.502132 2.134111 2.141325 34 H 9.171588 8.518841 6.590512 6.612117 5.069072 35 H 7.460875 6.929196 5.235570 5.027247 3.702351 36 H 8.885143 8.227911 6.127889 6.086058 4.321185 37 H 8.761040 7.523806 5.261237 6.594638 4.509173 38 H 6.399193 5.228704 3.171590 4.514592 2.604081 39 H 6.361332 5.400389 3.314180 4.129715 2.091500 40 H 1.008183 2.506867 4.713641 4.078269 5.514040 41 H 1.007727 3.235602 4.772763 2.801620 4.734770 42 H 9.689895 8.491044 6.120973 7.308998 5.147267 43 H 6.090753 4.309271 1.956215 4.938974 3.001080 44 H 10.419633 10.574693 9.856483 8.841323 8.726154 45 H 12.039930 11.570008 10.189796 10.114025 9.175579 46 H 8.124912 8.782362 7.874336 5.423938 5.644237 47 H 13.376796 13.373408 11.915805 10.836792 10.134347 16 17 18 19 20 16 O 0.000000 17 O 2.704125 0.000000 18 O 10.365662 10.301582 0.000000 19 O 8.907912 8.998776 2.483612 0.000000 20 O 7.211737 7.939768 6.062943 6.414450 0.000000 21 O 8.938667 10.075233 4.632467 4.476051 4.387217 22 O 10.479623 11.016648 2.623607 2.631676 6.505493 23 O 6.714859 6.777578 4.405358 4.450249 2.640366 24 O 7.215832 8.210818 4.622505 3.130030 5.025562 25 O 3.024716 3.617014 8.902163 8.131111 4.769647 26 O 4.803902 5.746701 6.597267 6.006714 2.501654 27 O 8.472211 8.915030 2.487624 2.570378 4.117275 28 O 6.919204 7.920638 4.945611 4.620536 2.439415 29 P 9.573288 9.852761 1.588601 1.607838 5.744397 30 P 6.302906 6.924320 5.244533 5.124110 1.599908 31 P 7.727159 8.642475 4.021884 3.396886 3.914723 32 H 6.816786 4.234624 11.980276 11.246770 10.130785 33 H 5.410257 5.198732 8.981545 8.872590 4.441635 34 H 3.947895 4.953629 6.585783 5.239891 4.376439 35 H 4.219151 4.297584 6.389601 5.470122 4.073921 36 H 2.556472 4.432627 8.813844 7.696788 4.874585 37 H 2.085101 2.854189 8.581937 6.966324 6.531508 38 H 3.321644 2.070123 8.313795 7.216692 6.191414 39 H 2.815114 2.673238 10.655553 9.763915 6.760511 40 H 9.594168 7.540807 11.939627 12.136800 9.791864 41 H 9.050851 7.380752 11.031409 11.387464 8.345642 42 H 0.969500 3.628326 10.416592 8.872022 7.238553 43 H 3.590295 0.986267 10.554329 9.411398 8.219533 44 H 9.871576 9.616709 0.972314 2.621781 5.770458 45 H 8.653614 8.945038 3.355904 0.970645 6.706504 46 H 7.477290 7.936321 6.303424 6.857039 0.970242 47 H 9.540477 10.689734 4.691706 4.401006 5.350224 21 22 23 24 25 21 O 0.000000 22 O 3.193771 0.000000 23 O 4.599770 5.462629 0.000000 24 O 2.623730 3.488596 4.111432 0.000000 25 O 7.723228 9.452028 4.644461 6.652325 0.000000 26 O 4.898461 6.836457 2.607193 4.223280 2.849101 27 O 2.581980 2.589788 2.897309 2.579849 7.038632 28 O 2.419904 4.637684 2.644809 2.632777 5.357001 29 P 3.452929 1.472091 4.256550 3.180194 8.410566 30 P 3.959727 5.686339 1.474324 3.800071 4.218950 31 P 1.595152 3.169908 3.373036 1.476087 6.575843 32 H 12.973025 13.449654 8.746094 11.351894 6.475662 33 H 8.391956 10.026276 4.644452 7.878010 2.482856 34 H 5.184356 6.566875 3.419078 3.441250 3.392774 35 H 6.002653 7.062578 2.596413 4.550564 2.724211 36 H 6.781690 8.784153 4.972945 5.580968 2.049890 37 H 7.678962 8.751934 5.403299 5.638473 3.312650 38 H 8.358266 9.185393 4.756162 6.631133 2.752889 39 H 9.741150 11.326606 6.477888 8.464833 2.062949 40 H 13.406242 13.907524 8.837964 12.543207 7.785990 41 H 12.181694 12.921672 7.706064 11.574635 6.820223 42 H 8.611281 10.287730 6.906368 6.908983 3.499664 43 H 10.626698 11.479738 7.005539 8.844622 3.959629 44 H 5.050265 3.443540 3.839872 4.787516 8.320404 45 H 4.385699 2.771745 4.892809 2.673031 8.168238 46 H 5.225835 7.084107 2.741918 5.803174 4.788141 47 H 0.971352 2.745754 5.361536 2.765363 8.527548 26 27 28 29 30 26 O 0.000000 27 O 4.440582 0.000000 28 O 2.512764 2.502416 0.000000 29 P 5.946906 1.643674 4.062348 0.000000 30 P 1.598455 3.167472 1.632462 4.760345 0.000000 31 P 3.841723 1.617727 1.604117 2.792602 2.954424 32 H 8.627829 11.255160 10.736135 12.067072 9.365326 33 H 3.811869 7.444880 6.001286 8.882702 4.488234 34 H 2.078398 4.552720 3.255320 5.685919 2.999647 35 H 2.084173 4.732987 3.794607 5.904701 2.755305 36 H 2.570465 6.644203 4.684142 7.979759 4.158658 37 H 4.066034 6.876741 5.789311 7.790136 5.271814 38 H 4.153057 6.985318 6.176639 7.957172 5.077616 39 H 4.899606 8.949668 7.394721 10.225281 6.238703 40 H 9.371505 11.560692 11.196223 12.483266 9.588435 41 H 8.193947 10.490334 9.967678 11.547842 8.337819 42 H 4.818994 8.401442 6.739681 9.497372 6.339704 43 H 6.203297 9.311950 8.413463 10.245784 7.278337 44 H 6.207649 2.613072 4.890401 2.157184 4.890119 45 H 6.057054 2.970953 4.668429 2.165746 5.359852 46 H 2.980620 4.639040 3.299396 6.210924 2.145992 47 H 5.738405 2.984755 3.301426 3.391029 4.841760 31 32 33 34 35 31 P 0.000000 32 H 11.499348 0.000000 33 H 7.377162 6.437822 0.000000 34 H 3.829643 8.379086 5.150372 0.000000 35 H 4.568686 7.025243 3.889895 1.785778 0.000000 36 H 5.755786 8.089314 4.315780 2.489054 3.062974 37 H 6.293607 6.839905 5.549615 2.543822 2.895825 38 H 6.887206 4.860533 4.087522 3.523244 2.399808 39 H 8.537617 5.221266 3.358107 5.053217 4.335386 40 H 12.159136 4.486234 6.209311 10.006334 8.282182 41 H 11.044586 5.269815 4.885466 9.123700 7.408699 42 H 7.494151 7.779826 5.961186 3.861018 4.525191 43 H 9.178047 3.262760 5.083373 5.617564 4.689348 44 H 4.201491 11.093278 8.297697 6.230020 5.802322 45 H 3.331152 11.493280 9.161765 5.047899 5.574149 46 H 4.693939 9.739718 3.962379 4.902538 4.251285 47 H 2.147995 13.646479 9.295118 5.778037 6.694610 36 37 38 39 40 36 H 0.000000 37 H 2.786029 0.000000 38 H 3.752214 2.421686 0.000000 39 H 3.487087 3.893453 3.056672 0.000000 40 H 9.795282 9.502791 7.116145 7.195055 0.000000 41 H 8.840826 8.978022 6.654750 6.556132 1.745371 42 H 2.406581 2.329259 4.057876 3.619363 10.493796 43 H 5.126113 3.729745 2.327651 2.800119 6.657287 44 H 8.418706 8.096330 7.608480 9.998536 10.996139 45 H 7.509638 6.712673 7.285591 9.781109 12.678217 46 H 5.280362 6.855986 6.169665 6.661807 9.044727 47 H 7.492747 8.195719 9.002265 10.514764 14.197945 41 42 43 44 45 41 H 0.000000 42 H 9.879140 0.000000 43 H 6.626046 4.541128 0.000000 44 H 10.126901 10.004132 9.806938 0.000000 45 H 11.942741 8.531276 9.446157 3.568134 0.000000 46 H 7.545403 7.618286 8.101317 5.902000 7.248350 47 H 13.019498 9.171560 11.271318 5.254264 4.204227 46 47 46 H 0.000000 47 H 6.175285 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.148708 -1.042618 -1.744788 2 6 0 3.436920 -0.567092 1.639431 3 6 0 -0.124734 1.524496 0.074177 4 6 0 4.892346 -1.649661 0.538269 5 6 0 5.841547 -2.538191 -0.012954 6 6 0 4.670955 -0.470850 -0.180337 7 6 0 1.060057 2.453473 0.314134 8 6 0 1.746856 2.926069 -0.975285 9 6 0 2.810483 1.841585 -1.186800 10 6 0 3.245532 1.583308 0.283596 11 7 0 6.166758 -3.705651 0.584835 12 7 0 6.456618 -2.208950 -1.166274 13 7 0 5.276938 -0.114296 -1.328895 14 7 0 4.102209 -1.698143 1.669867 15 7 0 3.716943 0.218956 0.534246 16 8 0 2.425242 4.158136 -0.771943 17 8 0 3.798490 2.228133 -2.076385 18 8 0 -5.009499 -3.049315 -1.245452 19 8 0 -4.569338 -1.035349 -2.630560 20 8 0 -1.671300 -0.379304 3.054169 21 8 0 -5.557212 0.744515 1.355820 22 8 0 -6.674939 -1.031354 -1.051906 23 8 0 -1.451943 -1.164300 0.542757 24 8 0 -4.280909 1.494627 -0.810362 25 8 0 2.089803 1.791501 1.081546 26 8 0 -0.678483 1.183447 1.371790 27 8 0 -4.275984 -0.978965 -0.077600 28 8 0 -3.139035 0.675806 1.416109 29 15 0 -5.291379 -1.486064 -1.266502 30 15 0 -1.681441 -0.055820 1.487337 31 15 0 -4.331844 0.580840 0.347755 32 1 0 6.675336 -0.821942 -2.670387 33 1 0 2.715190 -0.235776 2.371359 34 1 0 -0.896798 2.041395 -0.508636 35 1 0 0.167587 0.608936 -0.444217 36 1 0 0.709884 3.298467 0.917455 37 1 0 1.059135 2.990579 -1.829396 38 1 0 2.287099 0.925748 -1.524207 39 1 0 4.030323 2.286193 0.586148 40 1 0 6.782513 -4.344313 0.105890 41 1 0 5.657056 -4.012804 1.398084 42 1 0 1.759436 4.841972 -0.601645 43 1 0 4.473935 1.509515 -2.067273 44 1 0 -4.064438 -3.258956 -1.336580 45 1 0 -4.794875 -0.123463 -2.874997 46 1 0 -1.050253 -1.097379 3.254266 47 1 0 -6.388616 0.900338 0.878314 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2050563 0.0526848 0.0489975 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3994.5233004350 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66053846 A.U. after 15 cycles Convg = 0.9285D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005913603 RMS 0.001331966 Step number 20 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00085 0.00260 0.00302 0.00465 0.00688 Eigenvalues --- 0.01296 0.01756 0.01870 0.02110 0.02184 Eigenvalues --- 0.02238 0.02318 0.02358 0.02368 0.02439 Eigenvalues --- 0.02571 0.02876 0.03041 0.03150 0.03336 Eigenvalues --- 0.03815 0.04197 0.04377 0.04462 0.05109 Eigenvalues --- 0.05268 0.05303 0.05359 0.05465 0.05484 Eigenvalues --- 0.05497 0.05507 0.05511 0.05669 0.05694 Eigenvalues --- 0.05942 0.06099 0.06222 0.06477 0.07415 Eigenvalues --- 0.07831 0.09422 0.10576 0.11628 0.13635 Eigenvalues --- 0.13763 0.13823 0.13854 0.14244 0.14442 Eigenvalues --- 0.14771 0.14850 0.15222 0.15972 0.15990 Eigenvalues --- 0.15999 0.16000 0.16002 0.16010 0.16057 Eigenvalues --- 0.16093 0.16266 0.16414 0.16710 0.17133 Eigenvalues --- 0.17525 0.18191 0.18859 0.20504 0.21231 Eigenvalues --- 0.21344 0.21757 0.21841 0.21953 0.22185 Eigenvalues --- 0.22860 0.23574 0.23656 0.24300 0.24674 Eigenvalues --- 0.24986 0.25017 0.25052 0.25667 0.25894 Eigenvalues --- 0.27466 0.28310 0.28727 0.29821 0.33907 Eigenvalues --- 0.34047 0.34180 0.34240 0.34277 0.34317 Eigenvalues --- 0.38673 0.39026 0.39502 0.40162 0.41589 Eigenvalues --- 0.42445 0.43307 0.44025 0.44316 0.46443 Eigenvalues --- 0.48869 0.50414 0.51107 0.51153 0.51744 Eigenvalues --- 0.52107 0.53214 0.54347 0.55358 0.56569 Eigenvalues --- 0.60885 0.61321 0.62217 0.64609 0.76815 Eigenvalues --- 0.76916 0.77480 0.79190 0.80825 0.91961 Eigenvalues --- 0.94321 0.94522 0.96118 0.97645 0.98740 Eigenvalues --- 0.99162 0.99299 0.99571 1.00102 1.03340 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.605 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.14321 -0.14321 Cosine: 0.990 > 0.970 Length: 1.019 GDIIS step was calculated using 2 of the last 20 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.905 Iteration 1 RMS(Cart)= 0.29473242 RMS(Int)= 0.03078896 Iteration 2 RMS(Cart)= 0.06012691 RMS(Int)= 0.00348012 Iteration 3 RMS(Cart)= 0.00364390 RMS(Int)= 0.00020243 Iteration 4 RMS(Cart)= 0.00003129 RMS(Int)= 0.00020061 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020061 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52815 0.00050 -0.00007 -0.00084 -0.00092 2.52723 R2 2.53162 -0.00095 0.00008 0.00007 0.00015 2.53177 R3 2.05517 -0.00010 0.00004 0.00044 0.00048 2.05566 R4 2.48038 -0.00024 -0.00013 -0.00249 -0.00267 2.47770 R5 2.61693 0.00054 0.00036 0.00436 0.00486 2.62179 R6 2.04089 -0.00016 0.00007 0.00068 0.00075 2.04164 R7 2.88102 -0.00102 0.00019 -0.00048 -0.00029 2.88073 R8 2.74287 -0.00146 0.00067 0.00429 0.00495 2.74783 R9 2.07262 0.00007 0.00001 0.00021 0.00023 2.07285 R10 2.06355 0.00065 -0.00020 -0.00049 -0.00069 2.06286 R11 2.66868 -0.00077 0.00007 -0.00072 -0.00066 2.66802 R12 2.64224 -0.00062 0.00000 -0.00063 -0.00068 2.64156 R13 2.60973 0.00154 -0.00006 0.00139 0.00113 2.61085 R14 2.55363 0.00033 0.00018 0.00158 0.00176 2.55539 R15 2.54718 -0.00030 0.00000 -0.00010 -0.00011 2.54706 R16 2.54485 -0.00140 0.00010 -0.00010 0.00002 2.54486 R17 2.60248 -0.00032 -0.00010 0.00193 0.00199 2.60447 R18 2.90160 0.00191 -0.00142 -0.00579 -0.00715 2.89445 R19 2.73031 -0.00177 0.00093 0.00528 0.00613 2.73644 R20 2.07064 0.00032 -0.00011 -0.00058 -0.00070 2.06994 R21 2.89822 0.00039 -0.00029 0.00057 0.00041 2.89863 R22 2.68550 -0.00185 0.00108 0.00574 0.00682 2.69233 R23 2.07580 0.00053 -0.00015 -0.00045 -0.00060 2.07520 R24 2.93853 -0.00399 0.00090 0.00224 0.00314 2.94168 R25 2.61639 0.00346 -0.00103 -0.00326 -0.00429 2.61210 R26 2.09285 -0.00106 0.00067 0.00264 0.00331 2.09616 R27 2.76863 -0.00064 -0.00083 -0.00483 -0.00566 2.76297 R28 2.68300 -0.00133 0.00081 0.00333 0.00404 2.68704 R29 2.07137 0.00027 0.00008 0.00107 0.00115 2.07252 R30 1.90519 0.00049 -0.00001 0.00055 0.00054 1.90573 R31 1.90433 0.00059 -0.00000 0.00075 0.00075 1.90508 R32 1.83209 0.00031 -0.00000 0.00032 0.00032 1.83241 R33 1.86377 -0.00057 0.00029 0.00242 0.00272 1.86649 R34 3.00202 0.00287 -0.00183 -0.00994 -0.01177 2.99025 R35 1.83741 0.00106 -0.00001 0.00079 0.00078 1.83818 R36 3.03837 -0.00173 -0.00026 -0.00300 -0.00327 3.03511 R37 1.83425 0.00333 -0.00016 0.00313 0.00297 1.83723 R38 3.02339 0.00040 -0.00071 -0.00365 -0.00436 3.01903 R39 1.83349 0.00168 -0.00020 0.00070 0.00050 1.83399 R40 3.01440 0.00077 -0.00137 -0.00881 -0.01018 3.00422 R41 1.83559 0.00297 -0.00012 0.00291 0.00279 1.83838 R42 2.78185 0.00169 0.00032 0.00340 0.00373 2.78558 R43 2.78607 0.00008 0.00004 -0.00016 -0.00012 2.78595 R44 2.78940 0.00216 0.00062 0.00598 0.00660 2.79600 R45 3.02064 0.00108 -0.00041 -0.00186 -0.00227 3.01838 R46 3.10609 0.00483 -0.00035 0.00344 0.00309 3.10918 R47 3.05706 0.00558 -0.00080 0.00017 -0.00062 3.05644 R48 3.08491 0.00359 0.00016 0.00646 0.00662 3.09153 R49 3.03134 0.00359 -0.00139 -0.00345 -0.00484 3.02651 A1 2.23908 0.00081 -0.00039 -0.00206 -0.00249 2.23659 A2 2.01915 -0.00016 0.00014 0.00161 0.00170 2.02085 A3 2.02496 -0.00065 0.00025 0.00046 0.00067 2.02563 A4 1.98793 -0.00065 0.00001 0.00101 0.00126 1.98918 A5 2.19859 -0.00004 0.00024 0.00046 0.00054 2.19913 A6 2.09655 0.00069 -0.00027 -0.00162 -0.00204 2.09451 A7 1.87439 0.00031 -0.00031 -0.00177 -0.00209 1.87230 A8 1.92145 -0.00015 0.00046 0.00448 0.00493 1.92639 A9 1.95797 -0.00011 0.00001 -0.00140 -0.00140 1.95657 A10 1.89361 0.00001 -0.00015 -0.00238 -0.00253 1.89108 A11 1.90660 -0.00010 -0.00036 -0.00182 -0.00219 1.90441 A12 1.90850 0.00005 0.00033 0.00269 0.00302 1.91152 A13 2.02225 0.00006 -0.00026 0.00028 0.00006 2.02231 A14 2.32171 -0.00047 0.00047 -0.00002 0.00046 2.32217 A15 1.93921 0.00040 -0.00021 -0.00025 -0.00052 1.93868 A16 2.13254 0.00028 -0.00008 -0.00046 -0.00054 2.13200 A17 2.07945 -0.00073 0.00017 0.00055 0.00071 2.08016 A18 2.07113 0.00044 -0.00009 -0.00017 -0.00026 2.07087 A19 2.20223 0.00132 0.00004 -0.00173 -0.00180 2.20043 A20 1.83931 -0.00058 0.00031 0.00130 0.00186 1.84117 A21 2.24164 -0.00074 -0.00034 0.00044 -0.00007 2.24156 A22 1.98557 0.00036 0.00048 0.00424 0.00496 1.99052 A23 1.93724 -0.00091 -0.00060 -0.01051 -0.01092 1.92632 A24 1.88411 0.00081 -0.00065 0.00040 -0.00038 1.88372 A25 1.84239 0.00028 0.00039 0.00330 0.00320 1.84559 A26 1.94762 -0.00093 0.00055 -0.00182 -0.00120 1.94642 A27 1.86360 0.00035 -0.00020 0.00421 0.00414 1.86774 A28 1.78071 -0.00186 0.00143 0.00436 0.00541 1.78612 A29 1.93929 0.00031 -0.00030 -0.00048 -0.00075 1.93854 A30 1.97251 0.00078 0.00036 0.00084 0.00136 1.97387 A31 1.87730 0.00071 -0.00051 -0.00022 -0.00063 1.87667 A32 1.94818 0.00019 -0.00006 -0.00139 -0.00132 1.94685 A33 1.93821 -0.00022 -0.00078 -0.00263 -0.00350 1.93472 A34 1.75287 0.00050 -0.00070 -0.00628 -0.00752 1.74534 A35 1.96718 0.00076 -0.00001 0.00322 0.00341 1.97059 A36 1.87446 0.00006 -0.00075 -0.00529 -0.00605 1.86842 A37 2.04236 -0.00213 0.00289 0.01267 0.01581 2.05817 A38 1.85766 0.00036 -0.00167 -0.00751 -0.00923 1.84843 A39 1.95235 0.00054 -0.00008 0.00097 0.00084 1.95320 A40 1.98938 -0.00320 0.00121 0.00666 0.00803 1.99741 A41 1.85391 0.00096 -0.00105 -0.00871 -0.01037 1.84354 A42 1.93350 -0.00066 0.00167 0.00630 0.00797 1.94147 A43 1.87792 0.00082 -0.00078 -0.00877 -0.00924 1.86868 A44 1.89606 0.00132 -0.00022 0.00385 0.00340 1.89946 A45 1.91097 0.00093 -0.00098 -0.00027 -0.00107 1.90990 A46 2.07615 -0.00017 -0.00038 -0.00352 -0.00460 2.07155 A47 2.09278 0.00018 -0.00049 -0.00328 -0.00446 2.08832 A48 2.09349 -0.00002 -0.00053 -0.00395 -0.00520 2.08828 A49 2.06908 -0.00011 0.00018 0.00045 0.00059 2.06967 A50 1.95425 -0.00135 0.00025 0.00245 0.00275 1.95700 A51 1.81393 -0.00018 0.00014 0.00033 0.00039 1.81433 A52 1.84405 0.00102 -0.00029 -0.00268 -0.00344 1.84061 A53 2.21437 0.00257 -0.00051 -0.00926 -0.01083 2.20354 A54 2.21501 -0.00355 -0.00002 0.00299 0.00171 2.21672 A55 1.88475 0.00013 -0.00065 -0.00260 -0.00325 1.88150 A56 1.85391 -0.00007 0.00175 0.00796 0.00971 1.86362 A57 1.96426 0.00154 -0.00082 -0.00058 -0.00140 1.96287 A58 1.95266 -0.00179 0.00173 0.00064 0.00237 1.95503 A59 1.93442 -0.00004 0.00030 -0.00014 0.00016 1.93459 A60 1.94261 -0.00147 0.00177 0.00293 0.00470 1.94731 A61 1.92712 -0.00046 0.00010 -0.00128 -0.00263 1.92449 A62 2.07850 0.00054 -0.00023 -0.00034 -0.00057 2.07793 A63 2.05593 0.00164 -0.00922 -0.06660 -0.07582 1.98011 A64 2.30026 0.00591 -0.00042 0.01103 0.01061 2.31086 A65 1.77972 0.00258 -0.00326 -0.00760 -0.01088 1.76885 A66 2.05872 -0.00246 0.00237 0.00323 0.00571 2.06443 A67 1.75625 0.00222 0.00158 0.02272 0.02437 1.78062 A68 2.04784 0.00110 0.00097 0.01313 0.01407 2.06191 A69 1.82321 -0.00340 0.00296 -0.00073 0.00227 1.82549 A70 1.96045 0.00003 -0.00433 -0.02834 -0.03265 1.92780 A71 2.06512 -0.00026 0.00055 0.00171 0.00227 2.06739 A72 1.79627 -0.00004 0.00050 0.00202 0.00253 1.79881 A73 1.71025 -0.00010 -0.00116 -0.00671 -0.00787 1.70239 A74 2.02520 0.00035 -0.00086 -0.00430 -0.00517 2.02002 A75 2.03532 0.00066 0.00012 0.00492 0.00505 2.04036 A76 1.78199 -0.00079 0.00091 0.00205 0.00296 1.78495 A77 2.04745 0.00086 0.00118 0.01071 0.01181 2.05926 A78 1.86672 -0.00411 0.00314 -0.00326 -0.00022 1.86650 A79 1.71555 0.00181 -0.00180 -0.00096 -0.00285 1.71270 A80 1.97079 0.00028 -0.00434 -0.02880 -0.03310 1.93769 A81 2.04905 -0.00171 -0.00007 -0.00680 -0.00670 2.04235 A82 1.77881 0.00301 0.00269 0.03582 0.03856 1.81738 D1 -0.00367 0.00005 -0.00086 -0.01323 -0.01409 -0.01777 D2 3.13699 0.00023 -0.00067 0.00451 0.00383 3.14082 D3 -0.00304 0.00017 -0.00012 0.00738 0.00723 0.00419 D4 3.13948 -0.00001 -0.00031 -0.01041 -0.01073 3.12875 D5 0.02455 -0.00058 0.00265 0.00842 0.01106 0.03560 D6 -3.13350 -0.00012 0.00088 -0.00221 -0.00146 -3.13496 D7 -0.02570 0.00039 -0.00189 -0.01229 -0.01416 -0.03985 D8 -3.02512 0.00046 0.00556 0.05211 0.05731 -2.96781 D9 3.13129 -0.00003 -0.00024 -0.00237 -0.00249 3.12881 D10 0.13187 0.00004 0.00722 0.06203 0.06899 0.20086 D11 -3.12557 0.00016 -0.00209 0.01090 0.00864 -3.11693 D12 1.08281 0.00020 -0.00249 0.01127 0.00898 1.09178 D13 -0.95399 -0.00019 -0.00153 0.01180 0.01025 -0.94375 D14 -1.06711 0.00026 -0.00220 0.00948 0.00710 -1.06000 D15 3.14127 0.00031 -0.00261 0.00985 0.00744 -3.13448 D16 1.10447 -0.00008 -0.00164 0.01038 0.00871 1.11318 D17 1.06245 0.00015 -0.00144 0.01514 0.01352 1.07597 D18 -1.01235 0.00019 -0.00185 0.01551 0.01386 -0.99850 D19 -3.04916 -0.00020 -0.00089 0.01604 0.01513 -3.03403 D20 -2.86990 -0.00005 -0.00353 -0.02647 -0.02999 -2.89989 D21 1.33684 -0.00005 -0.00381 -0.02950 -0.03331 1.30352 D22 -0.74237 -0.00006 -0.00392 -0.03030 -0.03421 -0.77659 D23 3.12611 -0.00005 -0.00010 -0.00132 -0.00142 3.12469 D24 -0.00309 0.00001 -0.00002 0.00536 0.00537 0.00227 D25 -0.02291 0.00008 -0.00097 -0.00033 -0.00126 -0.02417 D26 3.13107 0.00015 -0.00088 0.00635 0.00553 3.13659 D27 -0.00424 0.00023 -0.00106 -0.01175 -0.01286 -0.01709 D28 3.13509 -0.00019 0.00067 -0.00517 -0.00449 3.13060 D29 -3.14000 0.00013 -0.00039 -0.01253 -0.01299 3.13019 D30 -0.00068 -0.00030 0.00135 -0.00594 -0.00462 -0.00530 D31 3.13455 0.00038 -0.00159 -0.00226 -0.00387 3.13068 D32 -0.01421 0.00052 -0.00243 -0.00131 -0.00371 -0.01792 D33 3.03900 0.00009 -0.00435 -0.02246 -0.02672 3.01228 D34 0.11499 0.00014 0.00430 0.03360 0.03782 0.15281 D35 -0.11493 0.00002 -0.00443 -0.02911 -0.03346 -0.14839 D36 -3.03893 0.00007 0.00421 0.02695 0.03107 -3.00786 D37 0.00666 -0.00014 0.00087 0.00565 0.00654 0.01321 D38 -3.12298 -0.00008 0.00095 0.01209 0.01309 -3.10989 D39 0.00703 -0.00031 0.00111 0.00577 0.00692 0.01395 D40 -3.13177 0.00021 -0.00104 -0.00234 -0.00338 -3.13515 D41 0.01462 -0.00004 0.00024 0.01030 0.01052 0.02514 D42 3.01397 0.00055 -0.00724 -0.05544 -0.06301 2.95096 D43 -3.12931 -0.00047 0.00204 0.01708 0.01916 -3.11015 D44 -0.12996 0.00012 -0.00545 -0.04866 -0.05438 -0.18434 D45 -1.57348 0.00077 -0.00417 -0.02139 -0.02561 -1.59909 D46 2.71320 0.00080 -0.00421 -0.02321 -0.02739 2.68581 D47 0.52074 0.00024 -0.00320 -0.01996 -0.02318 0.49756 D48 0.55474 0.00005 -0.00435 -0.02966 -0.03403 0.52070 D49 -1.44177 0.00007 -0.00439 -0.03148 -0.03582 -1.47759 D50 2.64896 -0.00049 -0.00339 -0.02823 -0.03160 2.61735 D51 2.57272 0.00015 -0.00409 -0.02369 -0.02789 2.54483 D52 0.57621 0.00018 -0.00413 -0.02551 -0.02968 0.54654 D53 -1.61625 -0.00038 -0.00312 -0.02226 -0.02546 -1.64171 D54 1.95728 -0.00015 0.00836 0.06332 0.07168 2.02897 D55 -0.20179 -0.00023 0.00787 0.06220 0.07001 -0.13178 D56 -2.27655 0.00053 0.00713 0.06061 0.06777 -2.20878 D57 -0.66355 -0.00034 -0.00018 -0.00949 -0.00950 -0.67306 D58 -2.85038 0.00150 -0.00320 -0.02237 -0.02547 -2.87584 D59 1.27464 0.00027 -0.00256 -0.02195 -0.02446 1.25019 D60 1.37818 -0.00058 -0.00005 -0.00810 -0.00809 1.37009 D61 -0.80864 0.00127 -0.00307 -0.02098 -0.02405 -0.83269 D62 -2.96681 0.00004 -0.00243 -0.02056 -0.02304 -2.98985 D63 -2.77475 -0.00026 -0.00141 -0.01238 -0.01367 -2.78841 D64 1.32161 0.00159 -0.00442 -0.02526 -0.02963 1.29199 D65 -0.83655 0.00036 -0.00378 -0.02483 -0.02862 -0.86517 D66 -1.16674 -0.00115 -0.00089 -0.05283 -0.05391 -1.22065 D67 -3.10205 0.00051 -0.00216 -0.05761 -0.05957 3.12156 D68 1.04471 -0.00005 -0.00125 -0.05412 -0.05537 0.98934 D69 2.63212 0.00102 0.00325 0.03142 0.03459 2.66671 D70 0.56746 0.00120 0.00422 0.04421 0.04832 0.61577 D71 -1.50636 -0.00012 0.00510 0.04631 0.05150 -1.45486 D72 -1.51629 0.00119 0.00428 0.03775 0.04197 -1.47431 D73 2.70223 0.00136 0.00525 0.05055 0.05570 2.75793 D74 0.62842 0.00004 0.00613 0.05264 0.05888 0.68730 D75 0.68090 0.00065 0.00490 0.04201 0.04687 0.72777 D76 -1.38376 0.00083 0.00587 0.05481 0.06060 -1.32316 D77 2.82561 -0.00050 0.00675 0.05690 0.06378 2.88939 D78 3.03866 -0.00000 -0.00799 -0.01225 -0.02036 3.01830 D79 1.01921 0.00026 -0.00908 -0.01538 -0.02432 0.99488 D80 -1.13015 0.00103 -0.00903 -0.01611 -0.02516 -1.15531 D81 -2.41944 -0.00074 -0.00135 -0.05769 -0.05875 -2.47819 D82 0.89362 -0.00117 0.00765 0.02074 0.02856 0.92218 D83 -0.36857 -0.00088 -0.00247 -0.07045 -0.07310 -0.44166 D84 2.94450 -0.00132 0.00654 0.00798 0.01421 2.95871 D85 1.69874 0.00138 -0.00419 -0.07355 -0.07766 1.62108 D86 -1.27138 0.00095 0.00482 0.00488 0.00965 -1.26173 D87 -0.23477 -0.00054 -0.00775 -0.06780 -0.07536 -0.31013 D88 -2.37170 0.00226 -0.00815 -0.06600 -0.07414 -2.44584 D89 1.85380 -0.00028 -0.00690 -0.06546 -0.07239 1.78141 D90 0.93697 -0.00129 -0.00134 -0.01146 -0.01284 0.92413 D91 -3.07584 0.00067 -0.00113 0.00189 0.00071 -3.07513 D92 -0.93802 0.00099 -0.00409 -0.01508 -0.01907 -0.95710 D93 2.95330 0.00082 0.04651 0.32159 0.36814 -2.96174 D94 0.67621 0.00109 0.04544 0.31436 0.35975 1.03596 D95 -1.50708 0.00306 0.04806 0.34329 0.39137 -1.11572 D96 0.56991 -0.00013 -0.00353 -0.02518 -0.02871 0.54119 D97 -1.68914 -0.00038 -0.00321 -0.02241 -0.02562 -1.71476 D98 2.77122 0.00048 -0.00395 -0.02313 -0.02708 2.74414 D99 0.72038 0.00030 0.04193 0.27798 0.31986 1.04024 D100 -1.51357 0.00291 0.04416 0.31204 0.35623 -1.15734 D101 2.93307 0.00000 0.04117 0.27477 0.31595 -3.03417 D102 2.83458 0.00113 -0.00467 -0.01107 -0.01574 2.81884 D103 0.55121 0.00126 -0.00520 -0.01193 -0.01713 0.53409 D104 -1.68152 0.00079 -0.00551 -0.01707 -0.02258 -1.70410 D105 -3.04588 0.00176 -0.00878 -0.02985 -0.03848 -3.08436 D106 1.39694 -0.00080 -0.00657 -0.02881 -0.03537 1.36157 D107 -0.84071 0.00025 -0.00718 -0.02639 -0.03373 -0.87445 D108 1.42637 -0.00004 -0.00617 -0.00481 -0.01095 1.41543 D109 -0.85156 0.00196 -0.00705 0.00560 -0.00170 -0.85326 D110 -3.06576 0.00183 -0.00633 0.00610 -0.00001 -3.06577 D111 -2.41603 0.00050 -0.02789 -0.16313 -0.19102 -2.60706 D112 -0.19395 0.00046 -0.02799 -0.16319 -0.19119 -0.38514 D113 2.03232 0.00073 -0.02830 -0.16391 -0.19221 1.84011 D114 2.53988 0.00070 -0.00844 -0.01730 -0.02569 2.51420 D115 -1.53171 0.00218 -0.00835 -0.00839 -0.01677 -1.54848 D116 0.63070 0.00382 -0.01186 -0.02182 -0.03370 0.59700 Item Value Threshold Converged? Maximum Force 0.005914 0.002500 NO RMS Force 0.001332 0.001667 YES Maximum Displacement 1.481036 0.010000 NO RMS Displacement 0.336862 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.364463 0.000000 3 C 7.129916 4.535949 0.000000 4 C 2.676825 2.121683 6.095278 0.000000 5 C 2.308688 3.520359 7.369931 1.411854 0.000000 6 C 2.228836 2.200844 5.302239 1.397853 2.381085 7 C 6.543612 4.106893 1.524415 5.665509 6.969547 8 C 5.999758 4.699815 2.563763 5.783442 6.927840 9 C 4.475429 3.784698 3.233402 4.445520 5.487773 10 C 4.411869 2.541998 3.408022 3.632088 4.875365 11 N 3.538643 4.290427 8.368842 2.419524 1.352256 12 N 1.337354 4.436990 7.804445 2.380311 1.347849 13 N 1.339755 3.521880 5.902421 2.446331 2.812839 14 N 4.036361 1.311145 5.697111 1.381604 2.562290 15 N 3.566368 1.387391 4.157690 2.209670 3.525059 16 O 6.449545 5.386674 3.759219 6.423864 7.531790 17 O 4.041571 4.667288 4.542048 4.805199 5.582921 18 O 11.552937 9.690451 6.527304 10.672907 11.536407 19 O 11.006186 9.350877 5.420856 10.433074 11.399247 20 O 9.349270 5.472781 3.858697 7.339241 8.611706 21 O 12.420822 9.281240 5.608666 10.994360 12.223820 22 O 13.027151 10.689354 6.839977 12.030867 13.082753 23 O 8.220209 5.334739 3.023032 6.716449 7.829985 24 O 10.975317 8.479888 4.115474 10.031987 11.238085 25 O 5.701055 2.763883 2.440790 4.464621 5.826768 26 O 7.940992 4.609561 1.454087 6.451241 7.790960 27 O 10.713493 8.161088 4.624321 9.533050 10.616096 28 O 10.163230 6.885569 3.426345 8.649647 9.919302 29 P 11.656987 9.530548 5.828676 10.743449 11.744350 30 P 8.725830 5.357355 2.630892 7.080345 8.335721 31 P 10.996728 8.136599 4.215923 9.749818 10.957817 32 H 1.087807 5.398796 7.796444 3.764336 3.272303 33 H 5.422662 1.080389 4.157296 3.178213 4.556238 34 H 7.907862 5.613241 1.096905 7.091123 8.324245 35 H 6.494943 4.200701 1.091620 5.515043 6.704458 36 H 7.454218 4.794876 2.133482 6.499991 7.838352 37 H 6.540092 5.549913 2.676205 6.524671 7.598170 38 H 4.426909 3.722386 2.967547 4.285193 5.283613 39 H 4.589255 3.065515 4.253036 4.004878 5.165091 40 H 3.835492 5.270822 9.231462 3.317419 2.038384 41 H 4.350375 4.103978 8.285101 2.626552 2.047872 42 H 7.413394 6.109297 3.875125 7.299467 8.448739 43 H 3.065297 4.373351 5.104230 4.112770 4.735886 44 H 10.668407 8.985364 6.059249 9.851223 10.666035 45 H 10.992376 9.247821 5.049891 10.436057 11.468571 46 H 8.936451 5.004887 4.230215 6.782914 8.002233 47 H 13.114254 10.133147 6.338368 11.785026 12.984557 6 7 8 9 10 6 C 0.000000 7 C 4.704606 0.000000 8 C 4.568981 1.531676 0.000000 9 C 3.155053 2.388059 1.533888 0.000000 10 C 2.542279 2.354799 2.367561 1.556668 0.000000 11 N 3.645230 8.062491 8.159003 6.758920 6.043597 12 N 2.680241 7.327804 6.999884 5.482493 5.175166 13 N 1.346684 5.228940 4.686541 3.171647 3.104176 14 N 2.291718 5.372511 5.853801 4.755963 3.655509 15 N 1.378225 3.499771 3.677683 2.538608 1.462103 16 O 5.161189 2.438213 1.424718 2.387206 2.890123 17 O 3.411213 3.645925 2.431869 1.382266 2.519761 18 O 10.295853 8.024469 8.537072 8.891107 9.474643 19 O 9.755970 6.767712 7.044499 7.690073 8.502134 20 O 7.255496 4.798739 6.234678 6.584941 6.020104 21 O 10.565562 6.877956 7.922571 8.809913 8.922465 22 O 11.527168 8.258685 8.900411 9.653952 10.174595 23 O 6.459818 4.414187 5.415908 5.556996 5.546093 24 O 9.315070 5.307455 5.977470 7.016145 7.490318 25 O 3.652388 1.448062 2.376253 2.374357 1.421918 26 O 5.914228 2.398894 3.798136 4.397967 4.121788 27 O 9.102927 6.123669 6.928633 7.508156 7.857953 28 O 8.226309 4.692726 5.894771 6.647128 6.596750 29 P 10.239509 7.293522 7.861440 8.469574 9.044409 30 P 6.759485 3.900119 5.172470 5.604959 5.392711 31 P 9.224538 5.566653 6.498147 7.347569 7.596007 32 H 3.217810 7.182219 6.438156 4.946654 5.130508 33 H 3.223746 3.804501 4.720081 4.132797 2.810819 34 H 6.220051 2.165949 2.830341 3.798438 4.268703 35 H 4.778399 2.183528 2.861122 3.045030 3.356427 36 H 5.578431 1.095366 2.185594 3.305002 3.106934 37 H 5.302190 2.207142 1.098149 2.189972 3.347378 38 H 3.134150 2.672807 2.140353 1.109240 2.144797 39 H 2.931476 2.956142 2.810595 2.205200 1.096731 40 H 4.418221 8.942793 8.946536 7.499211 6.898312 41 H 3.998590 8.064397 8.347543 7.037612 6.186696 42 H 6.071815 2.674147 1.953156 3.233868 3.699834 43 H 2.738415 4.277802 3.266526 1.916874 2.666818 44 H 9.485725 7.535546 7.985487 8.207742 8.813579 45 H 9.674847 6.307318 6.569343 7.381119 8.200185 46 H 6.864623 5.095532 6.494109 6.622650 5.947794 47 H 11.328885 7.632824 8.576702 9.485343 9.705217 11 12 13 14 15 11 N 0.000000 12 N 2.322319 0.000000 13 N 4.163972 2.407676 0.000000 14 N 3.077762 3.722055 3.588419 0.000000 15 N 4.628998 4.038120 2.453657 2.263202 0.000000 16 O 8.788197 7.523125 5.149980 6.544013 4.332707 17 O 6.924781 5.252808 2.867657 5.438813 3.292501 18 O 12.176364 11.938499 10.759387 10.303793 9.626006 19 O 12.269283 11.646833 10.054100 10.188612 9.000430 20 O 9.119121 9.528709 8.334222 6.301294 6.080994 21 O 12.914737 12.873993 11.315446 10.234518 9.425773 22 O 13.811724 13.534620 12.044857 11.525545 10.618760 23 O 8.476611 8.506870 7.283722 6.068147 5.543598 24 O 12.145386 11.651886 9.813608 9.548147 8.242565 25 O 6.855508 6.331372 4.427425 4.061671 2.319473 26 O 8.628908 8.438190 6.753351 5.749269 4.655738 27 O 11.322361 11.150157 9.731399 8.976299 8.175717 28 O 10.639847 10.599289 9.041373 7.878259 7.050897 29 P 12.485387 12.155830 10.719373 10.317679 9.411441 30 P 9.017947 9.071392 7.660319 6.285352 5.624190 31 P 11.733374 11.517080 9.888281 9.115759 8.133388 32 H 4.379829 2.058529 2.063679 5.123177 4.486183 33 H 5.209854 5.514718 4.502735 2.133454 2.142736 34 H 9.358260 8.666188 6.678291 6.764604 5.140155 35 H 7.685127 7.114893 5.357405 5.216485 3.801447 36 H 8.900920 8.235751 6.126192 6.099696 4.317753 37 H 8.838975 7.583550 5.289422 6.653400 4.524154 38 H 6.501958 5.324986 3.237122 4.582326 2.620867 39 H 6.328693 5.391578 3.332089 4.091161 2.091827 40 H 1.008467 2.505125 4.709368 4.076796 5.513329 41 H 1.008125 3.233733 4.768676 2.801082 4.734742 42 H 9.686134 8.477764 6.109302 7.321067 5.157130 43 H 6.087216 4.304216 1.951715 4.937109 2.997703 44 H 11.308091 11.038404 9.920086 9.546368 8.891174 45 H 12.400078 11.705631 9.961871 10.180872 8.842134 46 H 8.404649 8.993522 8.012608 5.681323 5.776882 47 H 13.686370 13.591190 12.023089 11.072625 10.225994 16 17 18 19 20 16 O 0.000000 17 O 2.719116 0.000000 18 O 9.835892 9.867399 0.000000 19 O 8.198079 8.564065 2.466494 0.000000 20 O 7.211497 7.965067 6.502549 6.594022 0.000000 21 O 8.861949 10.051078 4.612757 4.364143 4.425981 22 O 9.993780 10.703974 2.624348 2.643015 6.613386 23 O 6.718896 6.829835 4.587832 4.714835 2.640083 24 O 6.891614 8.097571 4.504964 2.925694 5.015755 25 O 3.050085 3.627828 8.767819 7.822667 4.770212 26 O 4.797322 5.763217 6.548902 5.791063 2.501432 27 O 8.137085 8.669334 2.509081 2.572584 4.332795 28 O 6.900030 7.959769 5.031830 4.584336 2.431994 29 P 9.053956 9.494886 1.582373 1.606109 5.977602 30 P 6.298596 6.960207 5.416013 5.189524 1.597602 31 P 7.525380 8.554498 4.004899 3.303818 3.961001 32 H 6.797030 4.232834 12.072196 11.426235 10.264804 33 H 5.399615 5.202180 9.411679 9.085770 4.601716 34 H 3.940897 4.963716 6.090149 4.654617 4.369120 35 H 4.227482 4.321221 6.145923 5.272023 4.067582 36 H 2.544122 4.430626 8.486304 7.122632 4.872914 37 H 2.085553 2.841704 7.942241 6.268690 6.528822 38 H 3.324837 2.070108 8.015244 6.988380 6.200107 39 H 2.771197 2.715354 10.503351 9.428923 6.779093 40 H 9.568699 7.541664 12.785921 12.930550 10.041048 41 H 9.027676 7.382277 11.969450 12.194007 8.609764 42 H 0.969668 3.626702 9.806981 8.029453 7.255711 43 H 3.597318 0.987704 10.247117 9.129747 8.266210 44 H 9.329787 9.151033 0.972726 2.595222 6.284044 45 H 7.625342 8.255603 3.343351 0.972218 6.488686 46 H 7.507844 7.982125 6.818333 7.120844 0.970508 47 H 9.520979 10.680201 4.395439 4.180634 5.356707 21 22 23 24 25 21 O 0.000000 22 O 3.021643 0.000000 23 O 4.554789 5.506519 0.000000 24 O 2.631372 3.356256 4.250183 0.000000 25 O 7.703036 9.226125 4.663200 6.464600 0.000000 26 O 4.890827 6.659786 2.601900 4.082006 2.843606 27 O 2.577198 2.564181 2.944855 2.553816 6.901561 28 O 2.410922 4.548615 2.651896 2.628127 5.357342 29 P 3.370968 1.474063 4.393685 3.049721 8.204389 30 P 3.949294 5.665053 1.474261 3.811694 4.225056 31 P 1.589767 3.056698 3.419112 1.479578 6.473690 32 H 13.127883 13.576288 8.998895 11.533839 6.477323 33 H 8.561132 10.208234 4.896121 7.948805 2.471325 34 H 5.132718 6.159646 3.373940 3.254679 3.391408 35 H 5.990041 6.878523 2.600049 4.557227 2.707097 36 H 6.736190 8.392209 4.963481 5.247438 2.055461 37 H 7.623334 8.285857 5.387105 5.443785 3.308795 38 H 8.365354 8.999952 4.811222 6.635730 2.707639 39 H 9.705536 11.082293 6.556297 8.250941 2.064497 40 H 13.764341 14.531919 9.278081 12.962255 7.777474 41 H 12.549899 13.566990 8.159513 11.977736 6.810586 42 H 8.518950 9.715250 6.896508 6.503562 3.558967 43 H 10.638993 11.269848 7.100388 8.800423 3.967729 44 H 5.063604 3.443466 4.094455 4.680520 8.204714 45 H 4.137862 2.900654 4.837935 2.236078 7.472031 46 H 5.247681 7.235786 2.735903 5.821351 4.816806 47 H 0.972828 2.364690 5.244404 2.882408 8.529220 26 27 28 29 30 26 O 0.000000 27 O 4.349954 0.000000 28 O 2.517593 2.538804 0.000000 29 P 5.808325 1.645308 4.056811 0.000000 30 P 1.597256 3.223750 1.635966 4.825728 0.000000 31 P 3.761961 1.617397 1.601558 2.727848 2.962267 32 H 8.726799 11.352258 10.921843 12.190417 9.542253 33 H 3.931582 7.683574 6.164875 9.144757 4.679861 34 H 2.078919 4.204010 3.266174 5.218668 2.982802 35 H 2.084604 4.553593 3.836660 5.700817 2.766388 36 H 2.564307 6.396338 4.662752 7.587695 4.148582 37 H 4.065684 6.502094 5.803463 7.243628 5.268653 38 H 4.161872 6.812618 6.235940 7.735426 5.113750 39 H 4.893070 8.810112 7.394110 10.002391 6.268836 40 H 9.547830 12.077169 11.520796 13.176563 9.900579 41 H 8.377313 11.051664 10.294889 12.283003 8.661136 42 H 4.826925 8.018420 6.712855 8.889802 6.335959 43 H 6.237154 9.146439 8.482456 10.003795 7.343772 44 H 6.191185 2.646994 5.021631 2.150901 5.119558 45 H 5.458017 2.788301 4.317522 2.166900 5.063928 46 H 2.992778 4.869989 3.289491 6.498337 2.144203 47 H 5.747872 2.817456 3.303092 3.108146 4.803876 31 32 33 34 35 31 P 0.000000 32 H 11.657664 0.000000 33 H 7.524218 6.439914 0.000000 34 H 3.671880 8.482227 5.251630 0.000000 35 H 4.532956 7.162218 4.008855 1.787483 0.000000 36 H 5.571098 8.089501 4.325044 2.495967 3.060820 37 H 6.137480 6.876867 5.582499 2.547713 2.895934 38 H 6.864319 4.938896 4.104509 3.547233 2.425671 39 H 8.425414 5.237697 3.320872 5.041917 4.362224 40 H 12.563121 4.485315 6.207137 10.191508 8.500985 41 H 11.455533 5.268739 4.884367 9.310329 7.627625 42 H 7.251124 7.756449 5.988970 3.845829 4.529419 43 H 9.145286 3.257765 5.084083 5.647220 4.737071 44 H 4.209438 11.176422 8.786020 5.715480 5.545403 45 H 3.011186 11.408515 8.939934 4.158173 5.079447 46 H 4.747075 9.893770 4.166097 4.896465 4.242074 47 H 2.147334 13.782041 9.451018 5.761939 6.673435 36 37 38 39 40 36 H 0.000000 37 H 2.791827 0.000000 38 H 3.737150 2.425229 0.000000 39 H 3.418960 3.868783 3.064866 0.000000 40 H 9.810193 9.579377 7.216151 7.167424 0.000000 41 H 8.858828 9.053854 6.745141 6.520651 1.743330 42 H 2.434833 2.307709 4.055665 3.594535 10.487113 43 H 5.124299 3.728859 2.345097 2.851304 6.650431 44 H 8.101797 7.413511 7.279072 9.865146 11.892577 45 H 6.552259 5.771788 6.797141 9.061951 13.100574 46 H 5.305577 6.862551 6.183164 6.728389 9.315055 47 H 7.510164 8.179433 9.008030 10.503942 14.511571 41 42 43 44 45 41 H 0.000000 42 H 9.882329 0.000000 43 H 6.619891 4.538388 0.000000 44 H 11.133264 9.385805 9.474333 0.000000 45 H 12.339933 7.366109 8.903160 3.478477 0.000000 46 H 7.837164 7.667605 8.168649 6.506264 7.107410 47 H 13.341834 9.147986 11.287465 5.004199 4.003456 46 47 46 H 0.000000 47 H 6.145273 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.302928 -0.279301 1.942122 2 6 0 -3.645716 -0.863204 -1.470621 3 6 0 0.271557 1.162812 -0.409929 4 6 0 -5.212980 -1.486918 -0.183687 5 6 0 -6.270763 -2.099747 0.522621 6 6 0 -4.788907 -0.248515 0.306733 7 6 0 -0.865967 2.089781 -0.822975 8 6 0 -1.469654 2.891133 0.334362 9 6 0 -2.612166 1.980946 0.802378 10 6 0 -3.119953 1.455919 -0.572290 11 7 0 -6.792831 -3.289327 0.147203 12 7 0 -6.795716 -1.472858 1.594129 13 7 0 -5.306713 0.405144 1.364166 14 7 0 -4.475104 -1.862452 -1.289734 15 7 0 -3.757115 0.140998 -0.519821 16 8 0 -2.051749 4.105037 -0.131925 17 8 0 -3.516547 2.630592 1.621349 18 8 0 5.088342 -2.110960 2.537394 19 8 0 4.664212 0.316106 2.651665 20 8 0 1.600431 -1.457443 -2.911508 21 8 0 5.604446 -0.113475 -1.588284 22 8 0 6.700372 -0.533086 1.196173 23 8 0 1.501947 -1.595296 -0.276867 24 8 0 4.346534 1.548866 0.017454 25 8 0 -1.960234 1.325588 -1.384643 26 8 0 0.753184 0.506798 -1.614939 27 8 0 4.284458 -0.966557 0.454222 28 8 0 3.194944 -0.103938 -1.670482 29 15 0 5.340424 -0.789959 1.703538 30 15 0 1.710719 -0.764095 -1.476435 31 15 0 4.375000 0.222772 -0.638147 32 1 0 -6.760147 0.185873 2.812690 33 1 0 -2.904254 -0.786932 -2.252706 34 1 0 1.097531 1.740941 0.022199 35 1 0 -0.055301 0.404230 0.303760 36 1 0 -0.493995 2.747382 -1.616085 37 1 0 -0.752791 3.086716 1.142932 38 1 0 -2.147684 1.109645 1.307854 39 1 0 -3.813297 2.166946 -1.037621 40 1 0 -7.467643 -3.733931 0.750496 41 1 0 -6.340950 -3.826162 -0.576626 42 1 0 -1.331510 4.690809 -0.411896 43 1 0 -4.264989 2.004169 1.772968 44 1 0 4.153082 -2.225088 2.779178 45 1 0 4.589066 1.178578 2.209282 46 1 0 0.965489 -2.191186 -2.892645 47 1 0 6.449748 -0.068593 -1.108863 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2199467 0.0501083 0.0485107 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3992.4504926104 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66192810 A.U. after 16 cycles Convg = 0.3190D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009528636 RMS 0.002003758 Step number 21 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00138 0.00253 0.00289 0.00510 0.00702 Eigenvalues --- 0.01289 0.01766 0.01883 0.02109 0.02184 Eigenvalues --- 0.02239 0.02312 0.02355 0.02368 0.02450 Eigenvalues --- 0.02571 0.02876 0.03140 0.03149 0.03393 Eigenvalues --- 0.03943 0.04197 0.04217 0.04577 0.04949 Eigenvalues --- 0.05237 0.05303 0.05366 0.05420 0.05479 Eigenvalues --- 0.05495 0.05511 0.05521 0.05618 0.05662 Eigenvalues --- 0.05852 0.06146 0.06184 0.06524 0.07414 Eigenvalues --- 0.07850 0.09489 0.10559 0.11638 0.13661 Eigenvalues --- 0.13757 0.13821 0.13926 0.14150 0.14449 Eigenvalues --- 0.14758 0.14992 0.15316 0.15977 0.15993 Eigenvalues --- 0.15999 0.16000 0.16006 0.16010 0.16080 Eigenvalues --- 0.16122 0.16153 0.16425 0.17078 0.17179 Eigenvalues --- 0.17719 0.18119 0.18888 0.20408 0.21135 Eigenvalues --- 0.21388 0.21732 0.21950 0.22009 0.22284 Eigenvalues --- 0.23321 0.23522 0.23624 0.24663 0.24778 Eigenvalues --- 0.24975 0.25038 0.25079 0.25729 0.26124 Eigenvalues --- 0.27083 0.27567 0.28364 0.29603 0.33907 Eigenvalues --- 0.34048 0.34180 0.34237 0.34262 0.34293 Eigenvalues --- 0.38215 0.38779 0.39512 0.40041 0.41595 Eigenvalues --- 0.42069 0.43288 0.44017 0.44322 0.46143 Eigenvalues --- 0.48137 0.50283 0.51094 0.51149 0.51703 Eigenvalues --- 0.52085 0.53213 0.54239 0.55340 0.56451 Eigenvalues --- 0.59924 0.61320 0.62225 0.64609 0.76042 Eigenvalues --- 0.76853 0.77007 0.77754 0.79417 0.92043 Eigenvalues --- 0.93856 0.94596 0.96133 0.97024 0.98678 Eigenvalues --- 0.99054 0.99303 0.99619 1.00175 1.01793 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.969 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.77930 0.22070 Cosine: 0.969 > 0.500 Length: 1.032 GDIIS step was calculated using 2 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.14021662 RMS(Int)= 0.00294897 Iteration 2 RMS(Cart)= 0.00554554 RMS(Int)= 0.00011872 Iteration 3 RMS(Cart)= 0.00001332 RMS(Int)= 0.00011846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011846 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52723 0.00085 0.00020 -0.00073 -0.00052 2.52671 R2 2.53177 -0.00101 -0.00003 -0.00065 -0.00068 2.53109 R3 2.05566 -0.00031 -0.00011 0.00023 0.00013 2.05578 R4 2.47770 0.00032 0.00059 -0.00235 -0.00175 2.47595 R5 2.62179 -0.00011 -0.00107 0.00431 0.00321 2.62500 R6 2.04164 -0.00040 -0.00017 0.00008 -0.00008 2.04155 R7 2.88073 -0.00138 0.00006 -0.00522 -0.00515 2.87558 R8 2.74783 -0.00261 -0.00109 0.00009 -0.00101 2.74682 R9 2.07285 0.00001 -0.00005 0.00006 0.00001 2.07286 R10 2.06286 0.00067 0.00015 0.00157 0.00172 2.06459 R11 2.66802 -0.00075 0.00015 -0.00149 -0.00135 2.66667 R12 2.64156 -0.00045 0.00015 -0.00139 -0.00124 2.64032 R13 2.61085 0.00146 -0.00025 0.00274 0.00252 2.61337 R14 2.55539 0.00026 -0.00039 0.00151 0.00112 2.55651 R15 2.54706 -0.00046 0.00003 0.00002 0.00005 2.54712 R16 2.54486 -0.00174 -0.00000 -0.00185 -0.00185 2.54301 R17 2.60447 -0.00069 -0.00044 0.00375 0.00328 2.60775 R18 2.89445 0.00333 0.00158 0.00901 0.01057 2.90502 R19 2.73644 -0.00265 -0.00135 -0.00159 -0.00304 2.73340 R20 2.06994 0.00056 0.00015 0.00095 0.00110 2.07104 R21 2.89863 -0.00011 -0.00009 0.00349 0.00349 2.90211 R22 2.69233 -0.00330 -0.00151 -0.00273 -0.00424 2.68809 R23 2.07520 0.00061 0.00013 0.00095 0.00108 2.07628 R24 2.94168 -0.00580 -0.00069 -0.00656 -0.00718 2.93449 R25 2.61210 0.00358 0.00095 0.00425 0.00520 2.61730 R26 2.09616 -0.00157 -0.00073 -0.00109 -0.00183 2.09434 R27 2.76297 0.00020 0.00125 -0.00113 0.00011 2.76309 R28 2.68704 -0.00120 -0.00089 -0.00270 -0.00364 2.68340 R29 2.07252 0.00002 -0.00025 0.00205 0.00180 2.07432 R30 1.90573 0.00045 -0.00012 0.00123 0.00111 1.90684 R31 1.90508 0.00045 -0.00017 0.00140 0.00123 1.90631 R32 1.83241 0.00016 -0.00007 0.00057 0.00050 1.83290 R33 1.86649 -0.00163 -0.00060 0.00156 0.00096 1.86745 R34 2.99025 0.00626 0.00260 -0.00062 0.00198 2.99223 R35 1.83818 0.00029 -0.00017 0.00134 0.00117 1.83935 R36 3.03511 -0.00383 0.00072 -0.00330 -0.00258 3.03252 R37 1.83723 0.00638 -0.00066 0.00947 0.00881 1.84604 R38 3.01903 0.00111 0.00096 0.00052 0.00148 3.02051 R39 1.83399 0.00137 -0.00011 0.00287 0.00276 1.83676 R40 3.00422 0.00111 0.00225 -0.00453 -0.00229 3.00194 R41 1.83838 0.00533 -0.00062 0.00815 0.00753 1.84591 R42 2.78558 0.00282 -0.00082 0.00416 0.00334 2.78892 R43 2.78595 -0.00027 0.00003 -0.00059 -0.00057 2.78538 R44 2.79600 0.00369 -0.00146 0.00652 0.00507 2.80106 R45 3.01838 0.00227 0.00050 0.00173 0.00223 3.02061 R46 3.10918 0.00856 -0.00068 0.00943 0.00875 3.11793 R47 3.05644 0.00953 0.00014 0.00837 0.00850 3.06494 R48 3.09153 0.00230 -0.00146 0.00831 0.00685 3.09838 R49 3.02651 0.00200 0.00107 0.00353 0.00460 3.03111 A1 2.23659 0.00143 0.00055 0.00051 0.00104 2.23763 A2 2.02085 -0.00050 -0.00038 0.00090 0.00049 2.02134 A3 2.02563 -0.00092 -0.00015 -0.00170 -0.00188 2.02375 A4 1.98918 -0.00087 -0.00028 0.00041 0.00007 1.98926 A5 2.19913 -0.00003 -0.00012 -0.00151 -0.00159 2.19754 A6 2.09451 0.00092 0.00045 0.00116 0.00164 2.09615 A7 1.87230 0.00051 0.00046 0.00366 0.00412 1.87642 A8 1.92639 -0.00092 -0.00109 0.00018 -0.00091 1.92547 A9 1.95657 -0.00005 0.00031 -0.00500 -0.00469 1.95188 A10 1.89108 0.00026 0.00056 0.00006 0.00062 1.89170 A11 1.90441 -0.00004 0.00048 -0.00149 -0.00100 1.90341 A12 1.91152 0.00027 -0.00067 0.00271 0.00204 1.91355 A13 2.02231 0.00022 -0.00001 0.00193 0.00191 2.02421 A14 2.32217 -0.00064 -0.00010 -0.00266 -0.00275 2.31942 A15 1.93868 0.00042 0.00012 0.00073 0.00085 1.93953 A16 2.13200 0.00050 0.00012 0.00063 0.00075 2.13275 A17 2.08016 -0.00100 -0.00016 -0.00121 -0.00136 2.07879 A18 2.07087 0.00050 0.00006 0.00052 0.00058 2.07145 A19 2.20043 0.00166 0.00040 -0.00106 -0.00065 2.19979 A20 1.84117 -0.00077 -0.00041 -0.00006 -0.00053 1.84065 A21 2.24156 -0.00088 0.00002 0.00114 0.00119 2.24275 A22 1.99052 -0.00002 -0.00109 0.00153 0.00068 1.99120 A23 1.92632 -0.00040 0.00241 -0.01723 -0.01464 1.91167 A24 1.88372 0.00092 0.00008 0.00962 0.00962 1.89334 A25 1.84559 0.00007 -0.00071 0.00792 0.00673 1.85232 A26 1.94642 -0.00094 0.00027 -0.01449 -0.01420 1.93222 A27 1.86774 0.00037 -0.00091 0.01285 0.01214 1.87987 A28 1.78612 -0.00248 -0.00119 -0.00164 -0.00318 1.78294 A29 1.93854 0.00032 0.00017 0.00423 0.00443 1.94297 A30 1.97387 0.00104 -0.00030 -0.00449 -0.00466 1.96921 A31 1.87667 0.00075 0.00014 0.00413 0.00434 1.88100 A32 1.94685 0.00054 0.00029 -0.00434 -0.00393 1.94292 A33 1.93472 -0.00030 0.00077 0.00219 0.00290 1.93762 A34 1.74534 0.00112 0.00166 -0.00402 -0.00271 1.74263 A35 1.97059 0.00032 -0.00075 -0.00210 -0.00275 1.96784 A36 1.86842 0.00038 0.00133 -0.00267 -0.00126 1.86716 A37 2.05817 -0.00292 -0.00349 -0.00333 -0.00666 2.05151 A38 1.84843 0.00030 0.00204 0.00256 0.00462 1.85306 A39 1.95320 0.00100 -0.00019 0.00837 0.00813 1.96132 A40 1.99741 -0.00419 -0.00177 0.00224 0.00065 1.99805 A41 1.84354 0.00096 0.00229 -0.00763 -0.00580 1.83774 A42 1.94147 -0.00093 -0.00176 -0.00876 -0.01043 1.93104 A43 1.86868 0.00154 0.00204 -0.00701 -0.00480 1.86388 A44 1.89946 0.00174 -0.00075 0.00731 0.00648 1.90594 A45 1.90990 0.00114 0.00024 0.01431 0.01463 1.92453 A46 2.07155 -0.00017 0.00102 -0.00341 -0.00230 2.06926 A47 2.08832 0.00018 0.00099 -0.00157 -0.00049 2.08783 A48 2.08828 -0.00000 0.00115 -0.00275 -0.00151 2.08677 A49 2.06967 -0.00030 -0.00013 -0.00044 -0.00056 2.06912 A50 1.95700 -0.00201 -0.00061 0.00019 -0.00042 1.95658 A51 1.81433 -0.00026 -0.00009 0.00046 0.00037 1.81469 A52 1.84061 0.00151 0.00076 -0.00129 -0.00046 1.84015 A53 2.20354 0.00312 0.00239 -0.00308 -0.00050 2.20304 A54 2.21672 -0.00448 -0.00038 -0.00142 -0.00157 2.21515 A55 1.88150 0.00059 0.00072 -0.00147 -0.00075 1.88075 A56 1.86362 -0.00138 -0.00214 0.00781 0.00566 1.86928 A57 1.96287 0.00179 0.00031 0.00517 0.00548 1.96834 A58 1.95503 -0.00665 -0.00052 -0.03226 -0.03279 1.92225 A59 1.93459 -0.00015 -0.00004 -0.00237 -0.00240 1.93218 A60 1.94731 -0.00489 -0.00104 -0.02183 -0.02287 1.92444 A61 1.92449 -0.00032 0.00058 -0.00512 -0.00567 1.91882 A62 2.07793 0.00131 0.00013 0.00110 0.00122 2.07915 A63 1.98011 0.00680 0.01673 -0.01983 -0.00310 1.97701 A64 2.31086 0.00451 -0.00234 0.01771 0.01537 2.32623 A65 1.76885 0.00631 0.00240 0.02369 0.02616 1.79500 A66 2.06443 -0.00578 -0.00126 -0.02428 -0.02559 2.03884 A67 1.78062 0.00203 -0.00538 0.02456 0.01928 1.79990 A68 2.06191 0.00112 -0.00311 0.01410 0.01099 2.07290 A69 1.82549 -0.00476 -0.00050 -0.01967 -0.02032 1.80517 A70 1.92780 0.00123 0.00721 -0.01550 -0.00826 1.91954 A71 2.06739 -0.00018 -0.00050 -0.00106 -0.00157 2.06582 A72 1.79881 -0.00014 -0.00056 0.00005 -0.00051 1.79830 A73 1.70239 0.00002 0.00174 -0.00219 -0.00046 1.70193 A74 2.02002 0.00147 0.00114 0.00494 0.00608 2.02610 A75 2.04036 -0.00095 -0.00111 -0.00167 -0.00279 2.03757 A76 1.78495 -0.00041 -0.00065 -0.00093 -0.00159 1.78336 A77 2.05926 0.00096 -0.00261 0.01117 0.00849 2.06775 A78 1.86650 -0.00478 0.00005 -0.02402 -0.02410 1.84240 A79 1.71270 0.00522 0.00063 0.02116 0.02191 1.73461 A80 1.93769 0.00132 0.00731 -0.01491 -0.00762 1.93007 A81 2.04235 -0.00336 0.00148 -0.01886 -0.01744 2.02491 A82 1.81738 0.00060 -0.00851 0.03017 0.02180 1.83918 D1 -0.01777 0.00062 0.00311 -0.00865 -0.00554 -0.02330 D2 3.14082 -0.00025 -0.00085 0.01296 0.01213 -3.13023 D3 0.00419 -0.00022 -0.00160 0.01055 0.00896 0.01315 D4 3.12875 0.00065 0.00237 -0.01109 -0.00871 3.12004 D5 0.03560 -0.00085 -0.00244 -0.00785 -0.01028 0.02532 D6 -3.13496 -0.00010 0.00032 -0.00542 -0.00507 -3.14004 D7 -0.03985 0.00065 0.00312 0.00482 0.00794 -0.03192 D8 -2.96781 0.00058 -0.01265 0.03229 0.01972 -2.94809 D9 3.12881 -0.00003 0.00055 0.00260 0.00312 3.13192 D10 0.20086 -0.00011 -0.01523 0.03006 0.01489 0.21575 D11 -3.11693 0.00026 -0.00191 0.02434 0.02230 -3.09463 D12 1.09178 0.00047 -0.00198 0.02545 0.02363 1.11541 D13 -0.94375 -0.00028 -0.00226 0.01394 0.01165 -0.93209 D14 -1.06000 0.00036 -0.00157 0.02665 0.02495 -1.03506 D15 -3.13448 0.00057 -0.00164 0.02776 0.02628 -3.10820 D16 1.11318 -0.00018 -0.00192 0.01624 0.01430 1.12748 D17 1.07597 0.00000 -0.00298 0.02677 0.02365 1.09962 D18 -0.99850 0.00022 -0.00306 0.02788 0.02498 -0.97352 D19 -3.03403 -0.00054 -0.00334 0.01636 0.01300 -3.02102 D20 -2.89989 -0.00033 0.00662 -0.03947 -0.03284 -2.93274 D21 1.30352 0.00034 0.00735 -0.04173 -0.03438 1.26914 D22 -0.77659 -0.00011 0.00755 -0.04417 -0.03662 -0.81321 D23 3.12469 -0.00014 0.00031 0.00130 0.00161 3.12630 D24 0.00227 -0.00019 -0.00118 0.00522 0.00403 0.00631 D25 -0.02417 0.00004 0.00028 0.00174 0.00200 -0.02217 D26 3.13659 -0.00000 -0.00122 0.00566 0.00443 3.14102 D27 -0.01709 0.00060 0.00284 -0.00289 -0.00004 -0.01714 D28 3.13060 -0.00015 0.00099 -0.00501 -0.00401 3.12659 D29 3.13019 0.00046 0.00287 -0.00322 -0.00034 3.12986 D30 -0.00530 -0.00029 0.00102 -0.00534 -0.00431 -0.00960 D31 3.13068 0.00049 0.00085 0.00757 0.00843 3.13911 D32 -0.01792 0.00067 0.00082 0.00800 0.00882 -0.00911 D33 3.01228 0.00010 0.00590 -0.00903 -0.00315 3.00913 D34 0.15281 0.00007 -0.00835 0.02181 0.01347 0.16628 D35 -0.14839 0.00013 0.00738 -0.01296 -0.00558 -0.15397 D36 -3.00786 0.00010 -0.00686 0.01788 0.01104 -2.99682 D37 0.01321 -0.00038 -0.00144 -0.00022 -0.00166 0.01154 D38 -3.10989 -0.00043 -0.00289 0.00357 0.00067 -3.10922 D39 0.01395 -0.00041 -0.00153 -0.00432 -0.00586 0.00809 D40 -3.13515 0.00051 0.00075 -0.00172 -0.00098 -3.13613 D41 0.02514 -0.00018 -0.00232 0.00048 -0.00184 0.02331 D42 2.95096 0.00114 0.01391 -0.02753 -0.01355 2.93741 D43 -3.11015 -0.00096 -0.00423 -0.00170 -0.00593 -3.11608 D44 -0.18434 0.00036 0.01200 -0.02971 -0.01764 -0.20198 D45 -1.59909 0.00039 0.00565 -0.03916 -0.03356 -1.63265 D46 2.68581 0.00069 0.00605 -0.04480 -0.03873 2.64708 D47 0.49756 0.00002 0.00512 -0.04761 -0.04251 0.45505 D48 0.52070 -0.00008 0.00751 -0.05427 -0.04679 0.47391 D49 -1.47759 0.00022 0.00791 -0.05991 -0.05195 -1.52954 D50 2.61735 -0.00045 0.00698 -0.06273 -0.05574 2.56162 D51 2.54483 -0.00008 0.00616 -0.04178 -0.03577 2.50906 D52 0.54654 0.00022 0.00655 -0.04742 -0.04093 0.50561 D53 -1.64171 -0.00045 0.00562 -0.05023 -0.04471 -1.68642 D54 2.02897 -0.00060 -0.01582 0.08887 0.07300 2.10197 D55 -0.13178 -0.00038 -0.01545 0.09210 0.07653 -0.05525 D56 -2.20878 0.00050 -0.01496 0.09852 0.08350 -2.12528 D57 -0.67306 -0.00042 0.00210 0.00102 0.00328 -0.66978 D58 -2.87584 0.00221 0.00562 0.00877 0.01447 -2.86137 D59 1.25019 0.00046 0.00540 0.00143 0.00687 1.25706 D60 1.37009 -0.00091 0.00179 0.00669 0.00854 1.37863 D61 -0.83269 0.00171 0.00531 0.01444 0.01974 -0.81296 D62 -2.98985 -0.00003 0.00508 0.00711 0.01214 -2.97771 D63 -2.78841 -0.00044 0.00302 0.00945 0.01257 -2.77584 D64 1.29199 0.00218 0.00654 0.01720 0.02376 1.31575 D65 -0.86517 0.00043 0.00632 0.00987 0.01616 -0.84900 D66 -1.22065 -0.00134 0.01190 -0.06953 -0.05780 -1.27845 D67 3.12156 0.00103 0.01315 -0.07188 -0.05856 3.06300 D68 0.98934 0.00005 0.01222 -0.07054 -0.05832 0.93102 D69 2.66671 0.00165 -0.00763 0.04400 0.03631 2.70303 D70 0.61577 0.00144 -0.01066 0.05640 0.04564 0.66142 D71 -1.45486 -0.00000 -0.01137 0.04846 0.03710 -1.41777 D72 -1.47431 0.00128 -0.00926 0.03654 0.02727 -1.44705 D73 2.75793 0.00107 -0.01229 0.04894 0.03660 2.79453 D74 0.68730 -0.00037 -0.01299 0.04100 0.02805 0.71535 D75 0.72777 0.00073 -0.01034 0.04762 0.03731 0.76509 D76 -1.32316 0.00052 -0.01337 0.06002 0.04664 -1.27652 D77 2.88939 -0.00092 -0.01408 0.05208 0.03809 2.92748 D78 3.01830 -0.00048 0.00449 -0.00906 -0.00468 3.01363 D79 0.99488 -0.00012 0.00537 0.00043 0.00590 1.00078 D80 -1.15531 0.00098 0.00555 -0.00791 -0.00235 -1.15766 D81 -2.47819 -0.00086 0.01297 -0.01084 0.00226 -2.47593 D82 0.92218 -0.00196 -0.00630 0.02248 0.01634 0.93853 D83 -0.44166 -0.00105 0.01613 -0.02366 -0.00771 -0.44937 D84 2.95871 -0.00215 -0.00314 0.00967 0.00638 2.96509 D85 1.62108 0.00207 0.01714 -0.00672 0.01043 1.63151 D86 -1.26173 0.00097 -0.00213 0.02661 0.02452 -1.23721 D87 -0.31013 -0.00047 0.01663 -0.09334 -0.07658 -0.38671 D88 -2.44584 0.00310 0.01636 -0.08815 -0.07175 -2.51759 D89 1.78141 -0.00043 0.01598 -0.10052 -0.08461 1.69680 D90 0.92413 -0.00210 0.00283 -0.02448 -0.02136 0.90277 D91 -3.07513 0.00078 -0.00016 -0.00221 -0.00246 -3.07759 D92 -0.95710 0.00055 0.00421 -0.01730 -0.01329 -0.97038 D93 -2.96174 -0.00092 -0.08125 0.17062 0.08958 -2.87216 D94 1.03596 0.00049 -0.07940 0.17217 0.09262 1.12858 D95 -1.11572 0.00198 -0.08638 0.19913 0.11269 -1.00303 D96 0.54119 0.00099 0.00634 -0.00272 0.00362 0.54481 D97 -1.71476 -0.00076 0.00566 -0.00868 -0.00302 -1.71779 D98 2.74414 -0.00031 0.00598 -0.00712 -0.00114 2.74300 D99 1.04024 -0.00016 -0.07059 0.13889 0.06821 1.10844 D100 -1.15734 0.00150 -0.07862 0.17179 0.09306 -1.06427 D101 -3.03417 0.00013 -0.06973 0.13759 0.06805 -2.96612 D102 2.81884 0.00152 0.00347 0.04836 0.05183 2.87068 D103 0.53409 0.00081 0.00378 0.04614 0.04992 0.58400 D104 -1.70410 0.00139 0.00498 0.04579 0.05077 -1.65333 D105 -3.08436 0.00238 0.00849 -0.04883 -0.04043 -3.12479 D106 1.36157 -0.00366 0.00781 -0.07658 -0.06861 1.29296 D107 -0.87445 -0.00260 0.00744 -0.07100 -0.06363 -0.93807 D108 1.41543 -0.00339 0.00242 -0.02256 -0.01993 1.39550 D109 -0.85326 -0.00196 0.00038 -0.00806 -0.00776 -0.86102 D110 -3.06577 0.00097 0.00000 0.00393 0.00379 -3.06198 D111 -2.60706 0.00076 0.04216 -0.06359 -0.02143 -2.62849 D112 -0.38514 0.00003 0.04220 -0.06746 -0.02526 -0.41040 D113 1.84011 0.00098 0.04242 -0.06289 -0.02047 1.81964 D114 2.51420 0.00051 0.00567 0.04716 0.05303 2.56723 D115 -1.54848 0.00372 0.00370 0.06637 0.07003 -1.47845 D116 0.59700 0.00376 0.00744 0.05854 0.06581 0.66281 Item Value Threshold Converged? Maximum Force 0.009529 0.002500 NO RMS Force 0.002004 0.001667 NO Maximum Displacement 0.586056 0.010000 NO RMS Displacement 0.138895 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.364712 0.000000 3 C 7.224249 4.603684 0.000000 4 C 2.674031 2.122334 6.192971 0.000000 5 C 2.308093 3.519778 7.477559 1.411139 0.000000 6 C 2.227404 2.203197 5.385923 1.397199 2.381343 7 C 6.564504 4.128528 1.521689 5.691761 6.997840 8 C 6.005356 4.712096 2.566744 5.794347 6.939602 9 C 4.486574 3.782694 3.255810 4.449009 5.494885 10 C 4.412649 2.543234 3.424755 3.630936 4.875130 11 N 3.538964 4.288921 8.482258 2.419908 1.352849 12 N 1.337078 4.437140 7.911166 2.378760 1.347876 13 N 1.339394 3.523608 5.981449 2.444473 2.812912 14 N 4.035182 1.310216 5.789243 1.382938 2.561321 15 N 3.567061 1.389090 4.218662 2.210082 3.525892 16 O 6.418091 5.399532 3.753001 6.413415 7.514446 17 O 4.017813 4.650037 4.566746 4.779095 5.557318 18 O 11.972955 10.004286 6.634706 11.099500 12.021978 19 O 11.209998 9.483513 5.418148 10.644820 11.653246 20 O 9.597733 5.703128 3.867470 7.622027 8.916870 21 O 12.588920 9.462245 5.571169 11.227364 12.488758 22 O 13.293242 10.903329 6.875765 12.326468 13.424354 23 O 8.482490 5.506392 3.047427 6.975330 8.120696 24 O 10.951436 8.486586 3.999213 10.061913 11.284536 25 O 5.698203 2.759232 2.424757 4.459680 5.822082 26 O 8.051914 4.708042 1.453555 6.576861 7.926198 27 O 11.007631 8.398342 4.686405 9.848484 10.969696 28 O 10.315864 7.034337 3.398337 8.841651 10.133098 29 P 11.947031 9.754367 5.879284 11.053218 12.099715 30 P 8.925700 5.524009 2.632419 7.300931 8.577478 31 P 11.129837 8.265475 4.176383 9.926791 11.161302 32 H 1.087873 5.398845 7.883556 3.761551 3.272108 33 H 5.423406 1.080344 4.202891 3.178616 4.554955 34 H 7.992730 5.675760 1.096911 7.182433 8.427245 35 H 6.629288 4.273241 1.092532 5.639545 6.844470 36 H 7.437925 4.802091 2.138669 6.498796 7.835628 37 H 6.558726 5.558219 2.666101 6.541157 7.619272 38 H 4.486059 3.731591 3.001135 4.324432 5.332645 39 H 4.580243 3.076109 4.240059 4.002181 5.161003 40 H 3.834775 5.269172 9.349621 3.317068 2.038045 41 H 4.350410 4.102164 8.395883 2.628156 2.048659 42 H 7.382954 6.153538 3.873724 7.309567 8.446959 43 H 3.038259 4.351809 5.139762 4.079856 4.703526 44 H 11.123618 9.323345 6.200452 10.304112 11.175958 45 H 11.055164 9.236526 4.927315 10.495949 11.567122 46 H 9.237430 5.270088 4.253344 7.113811 8.358462 47 H 13.251839 10.289199 6.286055 11.990481 13.221707 6 7 8 9 10 6 C 0.000000 7 C 4.725250 0.000000 8 C 4.576139 1.537269 0.000000 9 C 3.159625 2.390782 1.535733 0.000000 10 C 2.542885 2.347247 2.363349 1.552867 0.000000 11 N 3.645991 8.093236 8.172796 6.765666 6.043026 12 N 2.679971 7.354112 7.009377 5.492625 5.175735 13 N 1.345703 5.245354 4.689443 3.180543 3.106218 14 N 2.292941 5.400537 5.868371 4.757519 3.654506 15 N 1.379962 3.514724 3.683643 2.535949 1.462164 16 O 5.147383 2.444787 1.422475 2.390732 2.895085 17 O 3.385751 3.648981 2.433464 1.385016 2.513707 18 O 10.653419 8.122933 8.618647 9.044312 9.651500 19 O 9.914843 6.745354 6.998396 7.697855 8.520484 20 O 7.485922 4.817838 6.262356 6.664067 6.119493 21 O 10.720709 6.823445 7.827208 8.779996 8.927555 22 O 11.753423 8.274250 8.886271 9.701991 10.242399 23 O 6.682151 4.439644 5.457448 5.641541 5.632784 24 O 9.290274 5.176396 5.794679 6.866173 7.368372 25 O 3.649038 1.446452 2.385567 2.364554 1.419994 26 O 6.017467 2.399877 3.803598 4.424550 4.149388 27 O 9.361068 6.177229 6.964386 7.600238 7.969259 28 O 8.365971 4.665684 5.851208 6.648191 6.617908 29 P 10.485889 7.328241 7.871221 8.539966 9.134545 30 P 6.939400 3.905530 5.182236 5.655783 5.454556 31 P 9.342159 5.516853 6.416960 7.315021 7.587155 32 H 3.215717 7.198685 6.439057 4.956556 5.131184 33 H 3.226587 3.823984 4.734462 4.129137 2.814779 34 H 6.293089 2.162893 2.820446 3.809551 4.273917 35 H 4.891269 2.178488 2.869875 3.078859 3.384310 36 H 5.568997 1.095949 2.180775 3.292665 3.076596 37 H 5.314562 2.209278 1.098719 2.189215 3.340144 38 H 3.175756 2.676673 2.140298 1.108275 2.144378 39 H 2.928577 2.919149 2.778739 2.194997 1.097681 40 H 4.418023 8.974748 8.960167 7.506270 6.897622 41 H 3.999600 8.096348 8.362599 7.041534 6.186183 42 H 6.072611 2.706978 1.950864 3.235553 3.723683 43 H 2.707726 4.284256 3.271384 1.923492 2.667214 44 H 9.876956 7.672578 8.110597 8.401424 9.029884 45 H 9.691397 6.170582 6.421007 7.277021 8.091508 46 H 7.140976 5.133240 6.550979 6.734953 6.080675 47 H 11.455603 7.566909 8.462200 9.429091 9.688513 11 12 13 14 15 11 N 0.000000 12 N 2.323249 0.000000 13 N 4.164687 2.407711 0.000000 14 N 3.076173 3.721316 3.588505 0.000000 15 N 4.629732 4.039276 2.455048 2.263928 0.000000 16 O 8.773405 7.496578 5.123388 6.547051 4.334352 17 O 6.899646 5.228000 2.842308 5.417068 3.272768 18 O 12.710315 12.419475 11.108502 10.711155 9.906937 19 O 12.559305 11.896431 10.204099 10.390673 9.103220 20 O 9.453559 9.817536 8.545906 6.591723 6.269114 21 O 13.234782 13.106782 11.434008 10.490071 9.539480 22 O 14.203727 13.860976 12.251468 11.820572 10.787394 23 O 8.784078 8.799038 7.504957 6.305064 5.706493 24 O 12.228767 11.672608 9.757451 9.601847 8.195619 25 O 6.850151 6.327890 4.425445 4.056697 2.313869 26 O 8.774500 8.567472 6.846415 5.875530 4.736749 27 O 11.713122 11.492913 9.974593 9.286258 8.378463 28 O 10.886611 10.794163 9.158232 8.081948 7.155442 29 P 12.884767 12.500807 10.950963 10.620691 9.597579 30 P 9.281086 9.303656 7.827053 6.504622 5.763291 31 P 11.976542 11.699160 9.979993 9.305805 8.213123 32 H 4.380922 2.058650 2.062219 5.121952 4.486154 33 H 5.206851 5.514653 4.505457 2.131711 2.145221 34 H 9.470585 8.766570 6.745160 6.853510 5.190503 35 H 7.827966 7.259989 5.471974 5.323349 3.877598 36 H 8.902601 8.226579 6.107977 6.108126 4.310427 37 H 8.862186 7.605573 5.301539 6.669577 4.528268 38 H 6.548847 5.382357 3.289017 4.608428 2.636024 39 H 6.325621 5.384606 3.326431 4.092876 2.097287 40 H 1.009056 2.504786 4.708877 4.075450 5.513543 41 H 1.008777 3.234446 4.769132 2.800302 4.735217 42 H 9.690388 8.458105 6.085718 7.353742 5.180684 43 H 6.055159 4.274181 1.922237 4.908827 2.976456 44 H 11.858648 11.548228 10.307250 9.974015 9.204842 45 H 12.528522 11.804906 9.976391 10.230291 8.807134 46 H 8.789012 9.335329 8.273334 6.015395 6.002376 47 H 13.980602 13.794699 12.111405 11.302595 10.313604 16 17 18 19 20 16 O 0.000000 17 O 2.713948 0.000000 18 O 9.881889 10.025706 0.000000 19 O 8.110644 8.572074 2.492450 0.000000 20 O 7.227874 8.048627 6.620292 6.600331 0.000000 21 O 8.719946 10.005052 4.611779 4.262409 4.477609 22 O 9.930701 10.745442 2.606492 2.651958 6.659787 23 O 6.750734 6.927276 4.754829 4.780713 2.639280 24 O 6.679399 7.931521 4.497345 2.821246 4.999480 25 O 3.093308 3.625156 8.880076 7.802136 4.819762 26 O 4.794568 5.790347 6.666480 5.802238 2.502462 27 O 8.141887 8.761179 2.533019 2.554857 4.390318 28 O 6.833956 7.956538 5.086203 4.544634 2.434840 29 P 9.023368 9.563124 1.583421 1.604743 6.039326 30 P 6.295966 7.014964 5.539137 5.207071 1.598385 31 P 7.411284 8.512971 4.027012 3.236453 3.973814 32 H 6.758331 4.209917 12.478245 11.617814 10.499065 33 H 5.427809 5.190732 9.667903 9.180282 4.800680 34 H 3.913478 4.976089 6.157948 4.628917 4.353713 35 H 4.232021 4.363469 6.285526 5.294982 4.097072 36 H 2.528556 4.412316 8.577358 7.102014 4.876196 37 H 2.086073 2.850299 7.980320 6.195320 6.527757 38 H 3.324487 2.077307 8.199782 7.030218 6.296047 39 H 2.744101 2.704897 10.648918 9.406345 6.853052 40 H 9.550255 7.515272 13.349934 13.242639 10.384604 41 H 9.020396 7.356688 12.499815 12.483500 8.953555 42 H 0.969930 3.608197 9.802204 7.895518 7.272115 43 H 3.596094 0.988211 10.449481 9.170244 8.380237 44 H 9.426216 9.352714 0.973343 2.623445 6.424976 45 H 7.440963 8.159814 3.348496 0.976882 6.362864 46 H 7.559085 8.104775 6.960012 7.147601 0.971970 47 H 9.362871 10.605243 4.307128 4.026269 5.394105 21 22 23 24 25 21 O 0.000000 22 O 2.983514 0.000000 23 O 4.611664 5.608271 0.000000 24 O 2.639272 3.419239 4.222149 0.000000 25 O 7.692591 9.258766 4.674575 6.349548 0.000000 26 O 4.903268 6.716798 2.607612 4.033893 2.843253 27 O 2.556654 2.562138 3.046882 2.553066 6.966203 28 O 2.434625 4.574292 2.652526 2.618354 5.353558 29 P 3.334698 1.475831 4.506868 3.048547 8.250382 30 P 3.993151 5.731636 1.473960 3.784017 4.237729 31 P 1.588558 3.084198 3.443107 1.482259 6.445617 32 H 13.268933 13.823862 9.253137 11.486924 6.474145 33 H 8.725169 10.385220 5.006366 7.953784 2.469554 34 H 5.047722 6.165305 3.389624 3.109590 3.378373 35 H 5.981516 6.942413 2.639332 4.442893 2.673511 36 H 6.676910 8.404426 4.986207 5.146837 2.063425 37 H 7.490854 8.240516 5.403618 5.231581 3.302310 38 H 8.373596 9.086122 4.913365 6.511424 2.676489 39 H 9.659230 11.102573 6.623770 8.084529 2.073927 40 H 14.100024 14.948656 9.599554 13.053123 7.772012 41 H 12.894596 13.968040 8.457286 12.080283 6.804677 42 H 8.346373 9.607834 6.918102 6.274946 3.635900 43 H 10.633110 11.349789 7.222881 8.657594 3.963715 44 H 5.076777 3.434470 4.280330 4.665371 8.350007 45 H 3.953216 2.920404 4.775625 2.045610 7.330017 46 H 5.309147 7.296582 2.733748 5.802871 4.882201 47 H 0.976814 2.260457 5.268291 2.899595 8.502101 26 27 28 29 30 26 O 0.000000 27 O 4.427442 0.000000 28 O 2.519737 2.565745 0.000000 29 P 5.876906 1.649939 4.080205 0.000000 30 P 1.598436 3.301766 1.639590 4.901478 0.000000 31 P 3.764084 1.621897 1.603993 2.732699 2.977781 32 H 8.828654 11.630227 11.056715 12.464067 9.729762 33 H 4.010562 7.879099 6.293839 9.326452 4.810556 34 H 2.078911 4.234090 3.210408 5.237970 2.968740 35 H 2.084107 4.636676 3.822858 5.777492 2.780960 36 H 2.569769 6.449351 4.640675 7.621107 4.151897 37 H 4.057203 6.501607 5.732119 7.218071 5.253432 38 H 4.200141 6.931905 6.259676 7.839016 5.182024 39 H 4.890415 8.885820 7.377748 10.052639 6.302856 40 H 9.698265 12.486424 11.777544 13.599355 10.173061 41 H 8.524498 11.445433 10.554266 12.685711 8.926723 42 H 4.838358 7.990888 6.638710 8.815525 6.331443 43 H 6.277778 9.272147 8.506481 10.109243 7.422787 44 H 6.336722 2.685132 5.091557 2.155922 5.263316 45 H 5.343778 2.689916 4.162140 2.146825 4.951631 46 H 2.994690 4.937745 3.292904 6.576587 2.144334 47 H 5.750981 2.733242 3.314985 2.997852 4.826896 31 32 33 34 35 31 P 0.000000 32 H 11.770156 0.000000 33 H 7.633597 6.440620 0.000000 34 H 3.599360 8.558833 5.296893 0.000000 35 H 4.509357 7.290457 4.042141 1.789519 0.000000 36 H 5.530058 8.067787 4.342353 2.506774 3.062595 37 H 6.025235 6.891667 5.587526 2.527607 2.885639 38 H 6.860646 4.994852 4.097811 3.573272 2.471476 39 H 8.373281 5.228956 3.339715 5.011529 4.371290 40 H 12.819020 4.485178 6.204047 10.309500 8.650480 41 H 11.713382 5.269092 4.880495 9.422166 7.760643 42 H 7.115448 7.710865 6.055659 3.812297 4.530546 43 H 9.133970 3.235462 5.068496 5.670891 4.792509 44 H 4.238034 11.619048 9.062402 5.817555 5.716306 45 H 2.844541 11.465647 8.895481 4.024347 4.979836 46 H 4.764205 10.182146 4.386128 4.896832 4.287381 47 H 2.133651 13.890916 9.592771 5.665876 6.639610 36 37 38 39 40 36 H 0.000000 37 H 2.800607 0.000000 38 H 3.735578 2.416614 0.000000 39 H 3.343032 3.839969 3.062794 0.000000 40 H 9.812114 9.603931 7.265522 7.163451 0.000000 41 H 8.867360 9.075314 6.782890 6.521555 1.743637 42 H 2.467623 2.288251 4.050648 3.587835 10.484685 43 H 5.107477 3.737898 2.358965 2.858739 6.616895 44 H 8.232527 7.492966 7.499139 10.056741 12.470891 45 H 6.423135 5.612502 6.725866 8.910598 13.250376 46 H 5.322431 6.888885 6.309076 6.844006 9.708647 47 H 7.450551 8.024681 8.985370 10.438748 14.821362 41 42 43 44 45 41 H 0.000000 42 H 9.899342 0.000000 43 H 6.586408 4.527246 0.000000 44 H 11.674511 9.432958 9.717812 0.000000 45 H 12.466987 7.144301 8.832768 3.478298 0.000000 46 H 8.227674 7.717682 8.324092 6.671103 6.998359 47 H 13.661607 8.959681 11.250497 4.927950 3.806333 46 47 46 H 0.000000 47 H 6.188388 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.445288 0.126588 1.916341 2 6 0 -3.757132 -1.085351 -1.301691 3 6 0 0.290001 0.977484 -0.553807 4 6 0 -5.390220 -1.424460 0.010685 5 6 0 -6.496526 -1.872345 0.763545 6 6 0 -4.898441 -0.158611 0.339237 7 6 0 -0.853980 1.840524 -1.065673 8 6 0 -1.430075 2.805312 -0.016628 9 6 0 -2.593900 1.990902 0.567087 10 6 0 -3.114485 1.307130 -0.726298 11 7 0 -7.083424 -3.070485 0.539468 12 7 0 -7.003937 -1.072643 1.722596 13 7 0 -5.393602 0.662573 1.283370 14 7 0 -4.657600 -1.992977 -1.015265 15 7 0 -3.824869 0.048862 -0.502602 16 8 0 -1.976946 3.967548 -0.627834 17 8 0 -3.486935 2.770496 1.283320 18 8 0 5.353535 -1.714065 2.783185 19 8 0 4.733723 0.687038 2.532501 20 8 0 1.704143 -1.883928 -2.737806 21 8 0 5.655511 -0.148665 -1.544267 22 8 0 6.823073 -0.256248 1.199194 23 8 0 1.576626 -1.748332 -0.105098 24 8 0 4.224170 1.540596 -0.107807 25 8 0 -1.951520 0.993571 -1.478346 26 8 0 0.764458 0.174167 -1.668434 27 8 0 4.429396 -0.913737 0.564711 28 8 0 3.230211 -0.343237 -1.630633 29 15 0 5.483990 -0.507036 1.766678 30 15 0 1.766081 -1.038341 -1.382822 31 15 0 4.386190 0.167890 -0.643083 32 1 0 -6.882678 0.730542 2.708425 33 1 0 -2.994475 -1.167391 -2.062457 34 1 0 1.116853 1.608467 -0.205399 35 1 0 -0.030843 0.314186 0.252866 36 1 0 -0.506771 2.389896 -1.948135 37 1 0 -0.701535 3.074509 0.760512 38 1 0 -2.147932 1.185436 1.184023 39 1 0 -3.760442 1.990741 -1.292266 40 1 0 -7.793992 -3.387289 1.182059 41 1 0 -6.644708 -3.731984 -0.083090 42 1 0 -1.238070 4.516828 -0.932987 43 1 0 -4.254660 2.193466 1.516121 44 1 0 4.437413 -1.862169 3.076751 45 1 0 4.534752 1.413184 1.910069 46 1 0 1.096763 -2.637107 -2.645411 47 1 0 6.475159 -0.040992 -1.023932 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2286151 0.0482298 0.0470024 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3976.3084420863 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66425795 A.U. after 13 cycles Convg = 0.6764D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007378535 RMS 0.001436454 Step number 22 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 4.22D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00152 0.00264 0.00350 0.00503 0.00680 Eigenvalues --- 0.01272 0.01737 0.01917 0.02108 0.02174 Eigenvalues --- 0.02239 0.02239 0.02338 0.02365 0.02444 Eigenvalues --- 0.02559 0.02807 0.02881 0.03167 0.03190 Eigenvalues --- 0.03737 0.04075 0.04214 0.04617 0.04805 Eigenvalues --- 0.05218 0.05298 0.05315 0.05432 0.05482 Eigenvalues --- 0.05504 0.05528 0.05536 0.05617 0.05652 Eigenvalues --- 0.05734 0.06114 0.06143 0.06518 0.07399 Eigenvalues --- 0.07843 0.09475 0.10496 0.11644 0.13081 Eigenvalues --- 0.13731 0.13813 0.13831 0.14423 0.14471 Eigenvalues --- 0.14738 0.15144 0.15380 0.15672 0.15977 Eigenvalues --- 0.15988 0.15999 0.16000 0.16005 0.16008 Eigenvalues --- 0.16049 0.16095 0.16299 0.16599 0.17174 Eigenvalues --- 0.17526 0.18021 0.18918 0.20398 0.20566 Eigenvalues --- 0.21374 0.21602 0.21796 0.21994 0.22306 Eigenvalues --- 0.22771 0.23494 0.23622 0.23843 0.24711 Eigenvalues --- 0.24902 0.25004 0.25045 0.25782 0.26066 Eigenvalues --- 0.27500 0.27924 0.28563 0.29330 0.33912 Eigenvalues --- 0.34041 0.34180 0.34201 0.34241 0.34304 Eigenvalues --- 0.37431 0.38788 0.39398 0.39873 0.41243 Eigenvalues --- 0.41998 0.43288 0.44011 0.44329 0.46245 Eigenvalues --- 0.48118 0.50286 0.51104 0.51150 0.51676 Eigenvalues --- 0.52012 0.53210 0.54173 0.55228 0.56488 Eigenvalues --- 0.58872 0.61320 0.62230 0.64622 0.71997 Eigenvalues --- 0.76833 0.76979 0.77650 0.79361 0.92014 Eigenvalues --- 0.92256 0.94505 0.95890 0.97464 0.98578 Eigenvalues --- 0.98911 0.99203 0.99536 0.99813 1.00949 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.888 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.61714 -0.61714 Cosine: 0.888 > 0.500 Length: 1.126 GDIIS step was calculated using 2 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.25270803 RMS(Int)= 0.01209849 Iteration 2 RMS(Cart)= 0.06483376 RMS(Int)= 0.00089142 Iteration 3 RMS(Cart)= 0.00191391 RMS(Int)= 0.00018497 Iteration 4 RMS(Cart)= 0.00000187 RMS(Int)= 0.00018497 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018497 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52671 0.00073 -0.00032 0.00080 0.00046 2.52717 R2 2.53109 -0.00046 -0.00042 -0.00098 -0.00139 2.52970 R3 2.05578 -0.00034 0.00008 -0.00006 0.00002 2.05580 R4 2.47595 0.00081 -0.00108 0.00101 -0.00012 2.47583 R5 2.62500 -0.00093 0.00198 -0.00307 -0.00102 2.62398 R6 2.04155 -0.00039 -0.00005 -0.00025 -0.00030 2.04125 R7 2.87558 -0.00058 -0.00318 -0.00141 -0.00459 2.87099 R8 2.74682 -0.00199 -0.00062 -0.00651 -0.00713 2.73969 R9 2.07286 0.00007 0.00001 0.00059 0.00060 2.07346 R10 2.06459 0.00027 0.00106 0.00163 0.00269 2.06728 R11 2.66667 -0.00018 -0.00083 -0.00075 -0.00160 2.66507 R12 2.64032 -0.00003 -0.00076 0.00001 -0.00074 2.63958 R13 2.61337 0.00025 0.00156 0.00202 0.00346 2.61683 R14 2.55651 -0.00023 0.00069 -0.00072 -0.00003 2.55649 R15 2.54712 -0.00037 0.00003 -0.00034 -0.00033 2.54678 R16 2.54301 -0.00086 -0.00114 -0.00117 -0.00229 2.54072 R17 2.60775 -0.00102 0.00203 0.00218 0.00431 2.61206 R18 2.90502 0.00262 0.00652 0.01641 0.02300 2.92802 R19 2.73340 -0.00148 -0.00188 -0.00888 -0.01091 2.72249 R20 2.07104 0.00025 0.00068 0.00045 0.00113 2.07217 R21 2.90211 -0.00036 0.00215 0.00211 0.00446 2.90657 R22 2.68809 -0.00279 -0.00262 -0.01355 -0.01617 2.67192 R23 2.07628 0.00012 0.00067 0.00114 0.00180 2.07808 R24 2.93449 -0.00421 -0.00443 -0.01068 -0.01508 2.91941 R25 2.61730 0.00118 0.00321 0.01049 0.01370 2.63100 R26 2.09434 -0.00121 -0.00113 -0.00890 -0.01002 2.08431 R27 2.76309 0.00051 0.00007 0.00949 0.00956 2.77265 R28 2.68340 -0.00048 -0.00224 -0.00819 -0.01060 2.67280 R29 2.07432 -0.00028 0.00111 -0.00109 0.00002 2.07434 R30 1.90684 -0.00000 0.00069 0.00084 0.00153 1.90837 R31 1.90631 -0.00010 0.00076 0.00060 0.00136 1.90767 R32 1.83290 -0.00019 0.00031 -0.00029 0.00001 1.83292 R33 1.86745 -0.00180 0.00059 -0.00415 -0.00356 1.86389 R34 2.99223 0.00442 0.00122 0.01242 0.01364 3.00587 R35 1.83935 -0.00016 0.00072 0.00096 0.00168 1.84103 R36 3.03252 -0.00400 -0.00159 -0.00560 -0.00720 3.02533 R37 1.84604 0.00613 0.00544 0.01363 0.01907 1.86511 R38 3.02051 0.00021 0.00091 0.00227 0.00319 3.02370 R39 1.83676 0.00006 0.00171 0.00256 0.00427 1.84102 R40 3.00194 0.00110 -0.00141 0.00719 0.00578 3.00772 R41 1.84591 0.00417 0.00465 0.00976 0.01441 1.86032 R42 2.78892 0.00217 0.00206 0.00221 0.00427 2.79319 R43 2.78538 -0.00022 -0.00035 -0.00003 -0.00038 2.78500 R44 2.80106 0.00336 0.00313 0.00300 0.00613 2.80720 R45 3.02061 0.00036 0.00138 0.00187 0.00325 3.02386 R46 3.11793 0.00738 0.00540 0.01470 0.02011 3.13804 R47 3.06494 0.00690 0.00525 0.01682 0.02206 3.08701 R48 3.09838 0.00013 0.00423 0.00040 0.00462 3.10300 R49 3.03111 -0.00390 0.00284 -0.00188 0.00096 3.03207 A1 2.23763 0.00111 0.00064 0.00547 0.00598 2.24361 A2 2.02134 -0.00048 0.00030 -0.00167 -0.00152 2.01981 A3 2.02375 -0.00058 -0.00116 -0.00267 -0.00399 2.01976 A4 1.98926 -0.00043 0.00004 -0.00022 -0.00006 1.98920 A5 2.19754 -0.00005 -0.00098 -0.00229 -0.00337 2.19417 A6 2.09615 0.00048 0.00101 0.00220 0.00312 2.09927 A7 1.87642 -0.00028 0.00254 0.00063 0.00317 1.87960 A8 1.92547 -0.00021 -0.00056 0.00059 0.00001 1.92549 A9 1.95188 -0.00002 -0.00290 -0.00214 -0.00505 1.94683 A10 1.89170 0.00029 0.00038 0.00302 0.00340 1.89510 A11 1.90341 0.00022 -0.00062 0.00129 0.00068 1.90410 A12 1.91355 0.00001 0.00126 -0.00312 -0.00187 1.91168 A13 2.02421 0.00019 0.00118 0.00279 0.00398 2.02820 A14 2.31942 -0.00041 -0.00170 -0.00567 -0.00740 2.31202 A15 1.93953 0.00023 0.00052 0.00283 0.00335 1.94288 A16 2.13275 0.00030 0.00046 0.00096 0.00142 2.13417 A17 2.07879 -0.00053 -0.00084 -0.00161 -0.00247 2.07633 A18 2.07145 0.00023 0.00036 0.00080 0.00115 2.07260 A19 2.19979 0.00092 -0.00040 0.00004 -0.00053 2.19925 A20 1.84065 -0.00041 -0.00032 -0.00414 -0.00439 1.83626 A21 2.24275 -0.00050 0.00073 0.00415 0.00460 2.24735 A22 1.99120 -0.00032 0.00042 -0.00572 -0.00509 1.98611 A23 1.91167 0.00055 -0.00904 0.01185 0.00306 1.91473 A24 1.89334 0.00030 0.00594 0.00318 0.00893 1.90228 A25 1.85232 -0.00039 0.00416 0.00015 0.00376 1.85608 A26 1.93222 -0.00020 -0.00876 -0.00563 -0.01429 1.91793 A27 1.87987 0.00008 0.00749 -0.00362 0.00401 1.88388 A28 1.78294 -0.00147 -0.00197 -0.01177 -0.01413 1.76881 A29 1.94297 -0.00019 0.00273 0.00001 0.00283 1.94579 A30 1.96921 0.00071 -0.00288 -0.00567 -0.00846 1.96074 A31 1.88100 0.00038 0.00268 0.00496 0.00774 1.88875 A32 1.94292 0.00058 -0.00243 0.00234 -0.00016 1.94276 A33 1.93762 -0.00010 0.00179 0.00902 0.01073 1.94835 A34 1.74263 0.00109 -0.00167 0.01460 0.01225 1.75488 A35 1.96784 0.00002 -0.00170 0.00112 -0.00051 1.96733 A36 1.86716 0.00043 -0.00077 0.01355 0.01251 1.87967 A37 2.05151 -0.00226 -0.00411 -0.03977 -0.04366 2.00785 A38 1.85306 0.00009 0.00285 0.01938 0.02202 1.87508 A39 1.96132 0.00082 0.00502 -0.00268 0.00240 1.96372 A40 1.99805 -0.00267 0.00040 -0.01604 -0.01561 1.98244 A41 1.83774 0.00047 -0.00358 0.01895 0.01485 1.85259 A42 1.93104 -0.00061 -0.00644 -0.01912 -0.02569 1.90535 A43 1.86388 0.00139 -0.00296 0.01124 0.00864 1.87251 A44 1.90594 0.00094 0.00400 -0.00233 0.00099 1.90693 A45 1.92453 0.00062 0.00903 0.01020 0.01944 1.94397 A46 2.06926 -0.00006 -0.00142 0.00164 0.00014 2.06940 A47 2.08783 0.00003 -0.00030 0.00250 0.00213 2.08995 A48 2.08677 0.00003 -0.00093 0.00339 0.00238 2.08915 A49 2.06912 -0.00033 -0.00034 -0.00255 -0.00292 2.06620 A50 1.95658 -0.00132 -0.00026 -0.00364 -0.00381 1.95277 A51 1.81469 -0.00039 0.00023 -0.00206 -0.00188 1.81282 A52 1.84015 0.00101 -0.00028 0.00317 0.00267 1.84282 A53 2.20304 0.00179 -0.00031 0.00711 0.00617 2.20920 A54 2.21515 -0.00262 -0.00097 0.00338 0.00173 2.21689 A55 1.88075 0.00095 -0.00046 0.00822 0.00776 1.88851 A56 1.86928 -0.00203 0.00350 -0.02597 -0.02248 1.84680 A57 1.96834 0.00144 0.00338 0.01589 0.01927 1.98761 A58 1.92225 -0.00317 -0.02023 -0.03060 -0.05083 1.87142 A59 1.93218 0.00004 -0.00148 -0.00003 -0.00152 1.93067 A60 1.92444 -0.00262 -0.01411 -0.02941 -0.04352 1.88092 A61 1.91882 0.00012 -0.00350 0.00696 0.00181 1.92063 A62 2.07915 0.00062 0.00076 0.00333 0.00409 2.08324 A63 1.97701 0.00706 -0.00191 0.07309 0.07118 2.04819 A64 2.32623 -0.00137 0.00948 -0.00481 0.00467 2.33090 A65 1.79500 0.00211 0.01614 0.02330 0.03957 1.83457 A66 2.03884 -0.00213 -0.01579 -0.02486 -0.04069 1.99815 A67 1.79990 -0.00049 0.01190 -0.01023 0.00176 1.80166 A68 2.07290 0.00026 0.00678 -0.00189 0.00505 2.07795 A69 1.80517 0.00001 -0.01254 -0.00201 -0.01465 1.79052 A70 1.91954 0.00037 -0.00510 0.01630 0.01114 1.93067 A71 2.06582 0.00056 -0.00097 0.00463 0.00359 2.06941 A72 1.79830 -0.00047 -0.00032 -0.00229 -0.00264 1.79565 A73 1.70193 0.00038 -0.00028 0.00570 0.00541 1.70734 A74 2.02610 0.00137 0.00375 0.01354 0.01724 2.04334 A75 2.03757 -0.00208 -0.00172 -0.02002 -0.02172 2.01586 A76 1.78336 0.00015 -0.00098 -0.00242 -0.00338 1.77998 A77 2.06775 -0.00023 0.00524 -0.00521 0.00008 2.06783 A78 1.84240 -0.00096 -0.01487 -0.01213 -0.02698 1.81542 A79 1.73461 0.00259 0.01352 0.01847 0.03206 1.76667 A80 1.93007 0.00193 -0.00470 0.02788 0.02315 1.95322 A81 2.02491 -0.00113 -0.01076 -0.00887 -0.01964 2.00527 A82 1.83918 -0.00254 0.01346 -0.02492 -0.01120 1.82798 D1 -0.02330 0.00099 -0.00342 0.02346 0.02003 -0.00327 D2 -3.13023 -0.00084 0.00749 -0.01764 -0.01017 -3.14041 D3 0.01315 -0.00062 0.00553 -0.01233 -0.00680 0.00635 D4 3.12004 0.00121 -0.00538 0.02884 0.02345 -3.13970 D5 0.02532 -0.00032 -0.00635 0.01253 0.00620 0.03152 D6 -3.14004 -0.00004 -0.00313 -0.00271 -0.00584 3.13731 D7 -0.03192 0.00026 0.00490 -0.01352 -0.00863 -0.04055 D8 -2.94809 -0.00013 0.01217 -0.07471 -0.06265 -3.01074 D9 3.13192 0.00001 0.00192 0.00081 0.00278 3.13471 D10 0.21575 -0.00038 0.00919 -0.06038 -0.05124 0.16451 D11 -3.09463 0.00003 0.01376 0.00281 0.01639 -3.07824 D12 1.11541 0.00035 0.01458 -0.00202 0.01277 1.12818 D13 -0.93209 -0.00022 0.00719 -0.00612 0.00103 -0.93107 D14 -1.03506 0.00010 0.01539 0.00714 0.02237 -1.01269 D15 -3.10820 0.00042 0.01622 0.00232 0.01875 -3.08945 D16 1.12748 -0.00015 0.00883 -0.00178 0.00700 1.13448 D17 1.09962 -0.00005 0.01459 0.00208 0.01652 1.11614 D18 -0.97352 0.00027 0.01542 -0.00274 0.01290 -0.96062 D19 -3.02102 -0.00030 0.00803 -0.00684 0.00115 -3.01988 D20 -2.93274 0.00007 -0.02027 0.03356 0.01330 -2.91944 D21 1.26914 0.00032 -0.02122 0.03085 0.00962 1.27876 D22 -0.81321 0.00001 -0.02260 0.03210 0.00950 -0.80371 D23 3.12630 -0.00014 0.00099 0.00362 0.00464 3.13094 D24 0.00631 -0.00032 0.00249 -0.00512 -0.00257 0.00373 D25 -0.02217 -0.00011 0.00124 -0.00565 -0.00434 -0.02651 D26 3.14102 -0.00029 0.00273 -0.01439 -0.01155 3.12947 D27 -0.01714 0.00069 -0.00003 0.01697 0.01688 -0.00025 D28 3.12659 -0.00005 -0.00248 -0.00822 -0.01068 3.11591 D29 3.12986 0.00067 -0.00021 0.02428 0.02404 -3.12929 D30 -0.00960 -0.00007 -0.00266 -0.00091 -0.00352 -0.01313 D31 3.13911 0.00020 0.00520 0.00204 0.00717 -3.13690 D32 -0.00911 0.00023 0.00544 -0.00689 -0.00148 -0.01058 D33 3.00913 -0.00002 -0.00194 0.01324 0.01132 3.02045 D34 0.16628 -0.00004 0.00831 -0.01516 -0.00684 0.15944 D35 -0.15397 0.00015 -0.00345 0.02193 0.01848 -0.13549 D36 -2.99682 0.00013 0.00681 -0.00648 0.00032 -2.99651 D37 0.01154 -0.00044 -0.00103 -0.01280 -0.01379 -0.00225 D38 -3.10922 -0.00062 0.00041 -0.02124 -0.02075 -3.12997 D39 0.00809 -0.00026 -0.00362 -0.00886 -0.01243 -0.00434 D40 -3.13613 0.00066 -0.00060 0.02215 0.02166 -3.11446 D41 0.02331 -0.00009 -0.00113 0.00799 0.00683 0.03014 D42 2.93741 0.00106 -0.00836 0.07038 0.06192 2.99933 D43 -3.11608 -0.00086 -0.00366 -0.01803 -0.02175 -3.13784 D44 -0.20198 0.00029 -0.01089 0.04436 0.03334 -0.16864 D45 -1.63265 -0.00036 -0.02071 0.03341 0.01267 -1.61998 D46 2.64708 0.00006 -0.02390 0.03392 0.01007 2.65716 D47 0.45505 -0.00021 -0.02623 0.02629 0.00011 0.45516 D48 0.47391 -0.00013 -0.02888 0.04488 0.01602 0.48993 D49 -1.52954 0.00028 -0.03206 0.04539 0.01342 -1.51612 D50 2.56162 0.00001 -0.03440 0.03776 0.00345 2.56507 D51 2.50906 -0.00037 -0.02207 0.03778 0.01556 2.52462 D52 0.50561 0.00005 -0.02526 0.03830 0.01296 0.51857 D53 -1.68642 -0.00022 -0.02759 0.03066 0.00299 -1.68343 D54 2.10197 -0.00077 0.04505 -0.09406 -0.04897 2.05300 D55 -0.05525 -0.00046 0.04723 -0.09413 -0.04692 -0.10217 D56 -2.12528 -0.00007 0.05153 -0.08583 -0.03425 -2.15953 D57 -0.66978 -0.00021 0.00202 0.01288 0.01502 -0.65476 D58 -2.86137 0.00179 0.00893 0.05069 0.05975 -2.80162 D59 1.25706 0.00044 0.00424 0.04370 0.04802 1.30508 D60 1.37863 -0.00096 0.00527 0.00936 0.01463 1.39326 D61 -0.81296 0.00104 0.01218 0.04717 0.05936 -0.75360 D62 -2.97771 -0.00031 0.00749 0.04018 0.04763 -2.93008 D63 -2.77584 -0.00047 0.00776 0.02527 0.03309 -2.74275 D64 1.31575 0.00153 0.01467 0.06308 0.07782 1.39357 D65 -0.84900 0.00018 0.00998 0.05609 0.06609 -0.78291 D66 -1.27845 -0.00077 -0.03567 0.00815 -0.02770 -1.30615 D67 3.06300 0.00085 -0.03614 0.01937 -0.01659 3.04641 D68 0.93102 -0.00005 -0.03599 0.00762 -0.02838 0.90264 D69 2.70303 0.00114 0.02241 -0.04481 -0.02258 2.68045 D70 0.66142 0.00058 0.02817 -0.06224 -0.03422 0.62720 D71 -1.41777 -0.00012 0.02289 -0.07543 -0.05227 -1.47003 D72 -1.44705 0.00076 0.01683 -0.05405 -0.03734 -1.48439 D73 2.79453 0.00019 0.02259 -0.07148 -0.04898 2.74555 D74 0.71535 -0.00050 0.01731 -0.08467 -0.06703 0.64832 D75 0.76509 0.00024 0.02303 -0.07076 -0.04801 0.71707 D76 -1.27652 -0.00032 0.02878 -0.08819 -0.05965 -1.33617 D77 2.92748 -0.00102 0.02351 -0.10138 -0.07770 2.84978 D78 3.01363 -0.00081 -0.00289 0.08311 0.08027 3.09390 D79 1.00078 -0.00068 0.00364 0.09105 0.09477 1.09555 D80 -1.15766 0.00036 -0.00145 0.09968 0.09811 -1.05955 D81 -2.47593 -0.00077 0.00139 -0.01263 -0.01097 -2.48690 D82 0.93853 -0.00188 0.01009 -0.08684 -0.07659 0.86194 D83 -0.44937 -0.00078 -0.00476 0.00912 0.00413 -0.44524 D84 2.96509 -0.00188 0.00394 -0.06509 -0.06149 2.90359 D85 1.63151 0.00126 0.00644 0.02638 0.03294 1.66446 D86 -1.23721 0.00016 0.01513 -0.04783 -0.03268 -1.26989 D87 -0.38671 0.00009 -0.04726 0.09984 0.05271 -0.33400 D88 -2.51759 0.00224 -0.04428 0.10274 0.05849 -2.45910 D89 1.69680 -0.00004 -0.05221 0.09341 0.04115 1.73795 D90 0.90277 -0.00043 -0.01318 0.00121 -0.01155 0.89122 D91 -3.07759 0.00016 -0.00152 0.00034 -0.00153 -3.07912 D92 -0.97038 -0.00096 -0.00820 -0.00080 -0.00907 -0.97945 D93 -2.87216 0.00006 0.05528 -0.13268 -0.07707 -2.94924 D94 1.12858 0.00086 0.05716 -0.11841 -0.06147 1.06711 D95 -1.00303 0.00021 0.06954 -0.13684 -0.06739 -1.07042 D96 0.54481 0.00123 0.00223 0.01926 0.02150 0.56632 D97 -1.71779 -0.00063 -0.00187 -0.00057 -0.00244 -1.72022 D98 2.74300 -0.00080 -0.00070 0.00085 0.00015 2.74315 D99 1.10844 0.00101 0.04209 -0.10229 -0.06030 1.04814 D100 -1.06427 -0.00060 0.05743 -0.12569 -0.06851 -1.13278 D101 -2.96612 0.00148 0.04200 -0.10216 -0.05982 -3.02594 D102 2.87068 0.00160 0.03199 0.04249 0.07452 2.94519 D103 0.58400 0.00026 0.03081 0.02835 0.05907 0.64308 D104 -1.65333 0.00193 0.03133 0.04725 0.07862 -1.57471 D105 -3.12479 0.00200 -0.02495 0.08302 0.05806 -3.06673 D106 1.29296 -0.00011 -0.04234 0.06187 0.01965 1.31261 D107 -0.93807 -0.00065 -0.03927 0.05593 0.01655 -0.92152 D108 1.39550 -0.00145 -0.01230 0.01444 0.00216 1.39765 D109 -0.86102 -0.00175 -0.00479 0.01104 0.00617 -0.85485 D110 -3.06198 0.00014 0.00234 0.02142 0.02382 -3.03815 D111 -2.62849 0.00058 -0.01323 0.10187 0.08862 -2.53986 D112 -0.41040 0.00043 -0.01559 0.10086 0.08525 -0.32515 D113 1.81964 0.00095 -0.01263 0.10325 0.09065 1.91028 D114 2.56723 0.00181 0.03273 0.08508 0.11794 2.68517 D115 -1.47845 0.00279 0.04322 0.08711 0.13018 -1.34827 D116 0.66281 0.00262 0.04061 0.09838 0.13901 0.80181 Item Value Threshold Converged? Maximum Force 0.007379 0.002500 NO RMS Force 0.001436 0.001667 YES Maximum Displacement 1.582652 0.010000 NO RMS Displacement 0.309987 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362147 0.000000 3 C 7.076205 4.545803 0.000000 4 C 2.667025 2.122192 6.068316 0.000000 5 C 2.306144 3.517703 7.326465 1.410295 0.000000 6 C 2.222932 2.206818 5.282750 1.396805 2.383251 7 C 6.509064 4.119140 1.519262 5.650436 6.946738 8 C 5.952900 4.719059 2.570703 5.764769 6.899031 9 C 4.420638 3.773209 3.238663 4.402287 5.439629 10 C 4.421873 2.551264 3.393571 3.639110 4.886528 11 N 3.538433 4.284158 8.318921 2.420101 1.352835 12 N 1.337323 4.436533 7.754087 2.376151 1.347699 13 N 1.338658 3.526651 5.863905 2.442717 2.815655 14 N 4.030860 1.310151 5.689216 1.384768 2.558069 15 N 3.566437 1.388549 4.157498 2.207877 3.525560 16 O 6.444040 5.431886 3.752917 6.442835 7.547850 17 O 3.967525 4.621646 4.571823 4.731770 5.510668 18 O 11.925945 9.968059 7.029103 10.926661 11.739838 19 O 10.776840 9.275119 5.694734 10.195252 11.053054 20 O 9.554784 5.740569 3.874592 7.608476 8.875758 21 O 12.322414 9.423801 5.513461 11.063403 12.260938 22 O 13.011145 10.853680 7.061145 12.090571 13.073985 23 O 8.216671 5.339695 3.091246 6.702618 7.792329 24 O 10.439020 8.266544 3.914863 9.647725 10.772897 25 O 5.692124 2.778523 2.420700 4.464920 5.824856 26 O 7.936995 4.670570 1.449782 6.482462 7.806940 27 O 10.854390 8.363233 4.917145 9.679687 10.715888 28 O 10.081978 6.966406 3.350448 8.666411 9.905244 29 P 11.699406 9.666494 6.145152 10.785691 11.715327 30 P 8.742848 5.442426 2.633872 7.138123 8.374079 31 P 10.818802 8.163492 4.181061 9.679785 10.837987 32 H 1.087885 5.396477 7.736465 3.754671 3.270162 33 H 5.421569 1.080183 4.191290 3.177970 4.551457 34 H 7.814802 5.614972 1.097227 7.040921 8.250967 35 H 6.417568 4.171570 1.093957 5.450172 6.621686 36 H 7.423842 4.821913 2.143572 6.499673 7.831643 37 H 6.455676 5.542318 2.661918 6.469423 7.526165 38 H 4.317964 3.728746 3.014799 4.224829 5.200922 39 H 4.615521 3.097040 4.241327 4.037556 5.206398 40 H 3.834865 5.266168 9.174979 3.318174 2.038776 41 H 4.349917 4.096462 8.236019 2.630963 2.050465 42 H 7.400718 6.196207 3.892494 7.340921 8.478643 43 H 2.988667 4.319657 5.106004 4.028192 4.653821 44 H 11.151132 9.297289 6.690330 10.147564 10.906173 45 H 10.604380 9.073786 5.175616 10.082428 11.006558 46 H 9.231629 5.312014 4.281813 7.121342 8.343239 47 H 12.919768 10.218127 6.214717 11.775288 12.931603 6 7 8 9 10 6 C 0.000000 7 C 4.689590 0.000000 8 C 4.549353 1.549440 0.000000 9 C 3.114547 2.388332 1.538093 0.000000 10 C 2.550569 2.339407 2.371137 1.544886 0.000000 11 N 3.647708 8.038649 8.130695 6.709751 6.053983 12 N 2.680831 7.299199 6.960697 5.431184 5.188316 13 N 1.344492 5.201306 4.647556 3.121429 3.115450 14 N 2.296752 5.373926 5.857535 4.729796 3.664903 15 N 1.382243 3.497454 3.682557 2.520574 1.467223 16 O 5.171621 2.450463 1.413920 2.392623 2.917314 17 O 3.337801 3.647335 2.440956 1.392266 2.479093 18 O 10.683457 8.542687 9.172172 9.504386 9.952295 19 O 9.649166 7.104863 7.420747 7.910690 8.655523 20 O 7.488142 4.824989 6.282532 6.696546 6.149299 21 O 10.568232 6.769757 7.723787 8.674286 8.868005 22 O 11.621016 8.491116 9.103694 9.828912 10.352171 23 O 6.487051 4.463909 5.502788 5.643960 5.583463 24 O 8.929398 5.177281 5.727323 6.681951 7.244073 25 O 3.651806 1.440679 2.394318 2.366935 1.414384 26 O 5.943625 2.397673 3.809013 4.415943 4.132800 27 O 9.304592 6.414981 7.241867 7.808115 8.115395 28 O 8.217567 4.642120 5.805315 6.579535 6.571277 29 P 10.366413 7.629584 8.224735 8.775823 9.297118 30 P 6.816601 3.904700 5.188967 5.640420 5.422257 31 P 9.146265 5.554471 6.424712 7.264782 7.556953 32 H 3.210579 7.141997 6.381517 4.890367 5.138745 33 H 3.230761 3.838440 4.763122 4.139899 2.823505 34 H 6.174570 2.161007 2.811004 3.779821 4.241106 35 H 4.733952 2.173845 2.874239 3.052830 3.329664 36 H 5.567740 1.096544 2.181560 3.290125 3.084688 37 H 5.254544 2.214830 1.099674 2.191909 3.339870 38 H 3.077456 2.705200 2.147948 1.102970 2.150407 39 H 2.949151 2.943694 2.797926 2.169155 1.097691 40 H 4.420791 8.914630 8.911481 7.447043 6.909135 41 H 4.002688 8.041851 8.323484 6.990371 6.194674 42 H 6.096859 2.729718 1.948537 3.239412 3.753323 43 H 2.656582 4.271462 3.269347 1.913036 2.646355 44 H 9.963620 8.190761 8.802268 8.990816 9.414641 45 H 9.426417 6.520456 6.785922 7.425219 8.217435 46 H 7.169499 5.151467 6.596280 6.797974 6.122577 47 H 11.255691 7.499479 8.335035 9.290879 9.601834 11 12 13 14 15 11 N 0.000000 12 N 2.323878 0.000000 13 N 4.167613 2.410751 0.000000 14 N 3.070320 3.718873 3.590623 0.000000 15 N 4.627484 4.040893 2.458740 2.263372 0.000000 16 O 8.809704 7.528334 5.145383 6.582181 4.359353 17 O 6.853116 5.181086 2.788576 5.380645 3.242173 18 O 12.261884 12.213021 11.200468 10.493851 10.030682 19 O 11.821270 11.316524 9.947187 9.973289 9.002901 20 O 9.396787 9.769562 8.529964 6.596006 6.297306 21 O 12.993775 12.837833 11.224410 10.391854 9.461263 22 O 13.766992 13.500044 12.091779 11.630734 10.776337 23 O 8.404541 8.483973 7.308687 6.043823 5.581453 24 O 11.678760 11.122984 9.342138 9.267329 7.960582 25 O 6.853149 6.327645 4.422006 4.071170 2.320900 26 O 8.641843 8.443893 6.759818 5.800260 4.696413 27 O 11.371498 11.258383 9.921721 9.125070 8.411852 28 O 10.637839 10.546113 8.975980 7.951128 7.071334 29 P 12.382905 12.138761 10.838996 10.368135 9.598944 30 P 9.049978 9.098427 7.690484 6.362385 5.690547 31 P 11.613789 11.354373 9.747030 9.110825 8.109216 32 H 4.380736 2.057903 2.059043 5.117744 4.485717 33 H 5.199232 5.513504 4.509827 2.129697 2.146485 34 H 9.279964 8.578668 6.604502 6.743796 5.123968 35 H 7.589362 7.032580 5.300875 5.164440 3.777398 36 H 8.899084 8.217688 6.098214 6.121191 4.317587 37 H 8.762589 7.501442 5.221049 6.622668 4.508136 38 H 6.418964 5.225764 3.143563 4.558093 2.616454 39 H 6.376808 5.428698 3.349749 4.130081 2.102411 40 H 1.009866 2.505253 4.712309 4.071244 5.513156 41 H 1.009495 3.236275 4.772506 2.794259 4.732210 42 H 9.726301 8.483876 6.101578 7.396196 5.211194 43 H 6.005610 4.226600 1.864981 4.867417 2.946289 44 H 11.391511 11.383696 10.485713 9.744455 9.383185 45 H 11.858874 11.237895 9.691257 9.874833 8.713889 46 H 8.752989 9.321312 8.291750 6.027307 6.047397 47 H 13.673810 13.456943 11.846817 11.162183 10.200542 16 17 18 19 20 16 O 0.000000 17 O 2.697591 0.000000 18 O 10.461010 10.599973 0.000000 19 O 8.637869 8.870582 2.533969 0.000000 20 O 7.234388 8.088079 6.436349 6.495457 0.000000 21 O 8.622609 9.911598 4.617407 4.334376 4.541482 22 O 10.195570 10.922811 2.581427 2.654498 6.685687 23 O 6.787414 6.960342 4.808373 4.582276 2.643394 24 O 6.711338 7.775305 4.639591 2.992214 4.978974 25 O 3.091587 3.603795 9.176330 8.005805 4.863839 26 O 4.797025 5.791860 6.869470 5.985428 2.502496 27 O 8.434998 9.025852 2.548817 2.545465 4.304701 28 O 6.806017 7.906369 5.086190 4.579343 2.443725 29 P 9.426262 9.873095 1.590638 1.600935 5.961508 30 P 6.300123 7.018354 5.569861 5.179046 1.600072 31 P 7.457232 8.491537 4.084719 3.317660 3.962009 32 H 6.779162 4.162750 12.485862 11.203961 10.452950 33 H 5.463556 5.173576 9.662930 9.073405 4.872518 34 H 3.908294 4.977728 6.674704 5.071319 4.343676 35 H 4.228184 4.369127 6.662052 5.401610 4.130865 36 H 2.528446 4.400414 9.000914 7.572837 4.870605 37 H 2.086828 2.891873 8.617650 6.673735 6.526521 38 H 3.320932 2.081085 8.646700 7.124306 6.381125 39 H 2.789265 2.608504 10.990864 9.636228 6.910778 40 H 9.584508 7.470473 12.852972 12.426284 10.316486 41 H 9.053351 7.313221 11.984163 11.721156 8.896557 42 H 0.969938 3.595704 10.432931 8.540481 7.281934 43 H 3.608382 0.986329 10.886618 9.286460 8.400831 44 H 10.140053 10.072571 0.974229 2.687667 6.200227 45 H 7.929870 8.372011 3.378638 0.986975 6.336588 46 H 7.580664 8.174481 6.739819 6.976675 0.974228 47 H 9.245992 10.479105 4.331420 4.060882 5.457602 21 22 23 24 25 21 O 0.000000 22 O 3.097010 0.000000 23 O 4.694124 5.672543 0.000000 24 O 2.644747 3.547309 4.034787 0.000000 25 O 7.682832 9.426304 4.669188 6.317166 0.000000 26 O 4.913158 6.885682 2.622820 4.045976 2.850236 27 O 2.541893 2.582831 3.110599 2.585808 7.143501 28 O 2.470163 4.671762 2.636645 2.605324 5.351138 29 P 3.393368 1.478090 4.500328 3.180298 8.455684 30 P 4.057704 5.830822 1.473757 3.717739 4.239248 31 P 1.591617 3.191635 3.409995 1.485504 6.473710 32 H 12.975993 13.535432 9.001338 10.952301 6.465453 33 H 8.765146 10.422344 4.898429 7.847360 2.500883 34 H 4.947786 6.400317 3.462075 3.044835 3.373294 35 H 5.924372 7.063349 2.679922 4.219259 2.661948 36 H 6.645256 8.679528 5.020425 5.284654 2.061816 37 H 7.333646 8.450701 5.458213 5.101053 3.306678 38 H 8.281363 9.172434 4.951238 6.245809 2.726752 39 H 9.649847 11.277512 6.596412 8.057633 2.082654 40 H 13.821847 14.449296 9.202182 12.447907 7.773436 41 H 12.677021 13.528030 8.068199 11.550662 6.807260 42 H 8.257372 9.928934 6.982521 6.393899 3.648549 43 H 10.501181 11.419482 7.184740 8.408344 3.947203 44 H 5.090980 3.426775 4.312161 4.838463 8.714731 45 H 3.995904 2.863580 4.587667 2.211012 7.544352 46 H 5.392219 7.306145 2.743400 5.753017 4.930359 47 H 0.984439 2.370507 5.338522 2.850196 8.474412 26 27 28 29 30 26 O 0.000000 27 O 4.576309 0.000000 28 O 2.519535 2.564440 0.000000 29 P 6.054577 1.660579 4.123383 0.000000 30 P 1.600156 3.350885 1.642038 4.943645 0.000000 31 P 3.807886 1.633573 1.604500 2.814044 2.983497 32 H 8.713594 11.491858 10.812243 12.234341 9.549166 33 H 4.014865 7.899688 6.295128 9.311327 4.780765 34 H 2.078352 4.532227 3.146685 5.605390 2.977985 35 H 2.082395 4.837565 3.756702 5.969080 2.780683 36 H 2.576855 6.706509 4.652457 7.974539 4.163037 37 H 4.048502 6.797366 5.648851 7.605690 5.248316 38 H 4.229846 7.134047 6.202192 8.028827 5.202435 39 H 4.911612 9.077364 7.385254 10.278181 6.305092 40 H 9.554875 12.105750 11.501475 13.038824 9.925857 41 H 8.392166 11.080632 10.315126 12.157101 8.694262 42 H 4.859141 8.323568 6.634521 9.286193 6.356685 43 H 6.250460 9.439783 8.412016 10.287776 7.380917 44 H 6.580119 2.719284 5.093652 2.175774 5.286275 45 H 5.553786 2.671121 4.224670 2.114918 4.956457 46 H 2.996299 4.847316 3.302485 6.467245 2.146451 47 H 5.754309 2.713666 3.338549 3.045666 4.882331 31 32 33 34 35 31 P 0.000000 32 H 11.447233 0.000000 33 H 7.614499 6.439305 0.000000 34 H 3.613763 8.377594 5.286906 0.000000 35 H 4.457270 7.084838 3.999893 1.789758 0.000000 36 H 5.627535 8.049242 4.377717 2.515345 3.064881 37 H 5.996531 6.783411 5.602291 2.504286 2.889407 38 H 6.789950 4.821904 4.141838 3.557099 2.478152 39 H 8.408024 5.256863 3.355755 5.015552 4.338172 40 H 12.415598 4.485658 6.198055 10.102158 8.400178 41 H 11.359339 5.269313 4.870497 9.237520 7.528642 42 H 7.203724 7.720517 6.107137 3.827123 4.545308 43 H 9.041964 3.194258 5.046277 5.627986 4.741865 44 H 4.311976 11.720681 9.054209 6.454123 6.194817 45 H 2.913818 11.013941 8.849021 4.419052 5.025694 46 H 4.747922 10.178056 4.446982 4.913441 4.353784 47 H 2.111562 13.527560 9.608949 5.554939 6.559719 36 37 38 39 40 36 H 0.000000 37 H 2.794917 0.000000 38 H 3.760356 2.407126 0.000000 39 H 3.395220 3.854545 3.044814 0.000000 40 H 9.803403 9.493311 7.124107 7.215096 0.000000 41 H 8.862214 8.980925 6.671988 6.569950 1.746166 42 H 2.486563 2.287160 4.050811 3.649140 10.516041 43 H 5.099823 3.742876 2.309341 2.794692 6.570269 44 H 8.744455 8.295491 8.079511 10.478327 11.957023 45 H 6.913383 5.993878 6.734232 9.145249 12.501102 46 H 5.316093 6.922885 6.437889 6.898974 9.666501 47 H 7.413641 7.840505 8.852244 10.403697 14.470490 41 42 43 44 45 41 H 0.000000 42 H 9.933762 0.000000 43 H 6.539466 4.536779 0.000000 44 H 11.117720 10.199844 10.286774 0.000000 45 H 11.791249 7.759329 8.874215 3.561881 0.000000 46 H 8.185697 7.740116 8.376746 6.390251 6.912777 47 H 13.382686 8.855543 11.078125 4.958209 3.770321 46 47 46 H 0.000000 47 H 6.272195 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.212085 -0.855864 -1.893965 2 6 0 3.688644 -0.570076 1.652709 3 6 0 -0.178227 1.336142 0.211195 4 6 0 5.167281 -1.524729 0.466973 5 6 0 6.149061 -2.341527 -0.131259 6 6 0 4.795861 -0.383128 -0.247072 7 6 0 0.993639 2.283699 0.403615 8 6 0 1.610017 2.793266 -0.923481 9 6 0 2.727811 1.762079 -1.153526 10 6 0 3.208272 1.537406 0.297456 11 7 0 6.607803 -3.469391 0.458351 12 7 0 6.661134 -1.979263 -1.324087 13 7 0 5.287418 -0.001525 -1.438881 14 7 0 4.457514 -1.630892 1.651263 15 7 0 3.814821 0.219693 0.517627 16 8 0 2.207676 4.064499 -0.762418 17 8 0 3.705587 2.216432 -2.034389 18 8 0 -5.511446 -2.972223 -1.338985 19 8 0 -4.540285 -1.003454 -2.604606 20 8 0 -1.819004 -0.399132 3.262283 21 8 0 -5.600005 0.930709 1.126724 22 8 0 -6.780291 -0.728027 -1.207155 23 8 0 -1.524183 -1.378237 0.824668 24 8 0 -3.937018 1.368144 -0.882706 25 8 0 2.052783 1.609275 1.109961 26 8 0 -0.703564 1.012951 1.523231 27 8 0 -4.484938 -1.021211 -0.059805 28 8 0 -3.182494 0.564716 1.477995 29 15 0 -5.462911 -1.382382 -1.352340 30 15 0 -1.740837 -0.195720 1.677119 31 15 0 -4.284777 0.556822 0.312091 32 1 0 6.653772 -0.605197 -2.856032 33 1 0 2.979948 -0.305987 2.423944 34 1 0 -0.969892 1.822712 -0.372264 35 1 0 0.129501 0.412907 -0.288487 36 1 0 0.668307 3.134143 1.014608 37 1 0 0.885025 2.787973 -1.750307 38 1 0 2.255084 0.825466 -1.493863 39 1 0 3.932854 2.318315 0.562197 40 1 0 7.231086 -4.068171 -0.063962 41 1 0 6.150704 -3.823485 1.285852 42 1 0 1.501041 4.726359 -0.704227 43 1 0 4.385656 1.503051 -2.072308 44 1 0 -4.634178 -3.393959 -1.379767 45 1 0 -4.341053 -0.038985 -2.539606 46 1 0 -1.243680 -1.133629 3.542706 47 1 0 -6.366339 0.848199 0.514315 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2114461 0.0500983 0.0477276 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3973.0736577967 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66485982 A.U. after 16 cycles Convg = 0.3641D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016800226 RMS 0.001776913 Step number 23 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.52D-01 RLast= 5.17D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00183 0.00264 0.00356 0.00507 0.00665 Eigenvalues --- 0.01250 0.01609 0.01906 0.02057 0.02116 Eigenvalues --- 0.02188 0.02239 0.02337 0.02366 0.02481 Eigenvalues --- 0.02556 0.02661 0.02877 0.03150 0.03179 Eigenvalues --- 0.03724 0.04146 0.04274 0.04625 0.04874 Eigenvalues --- 0.05285 0.05319 0.05328 0.05437 0.05483 Eigenvalues --- 0.05506 0.05523 0.05556 0.05651 0.05679 Eigenvalues --- 0.05744 0.05983 0.06123 0.06547 0.07337 Eigenvalues --- 0.07788 0.09284 0.10443 0.11640 0.13360 Eigenvalues --- 0.13696 0.13773 0.13831 0.14446 0.14628 Eigenvalues --- 0.14872 0.15157 0.15479 0.15915 0.15985 Eigenvalues --- 0.15987 0.16000 0.16000 0.16006 0.16009 Eigenvalues --- 0.16079 0.16263 0.16384 0.16962 0.17181 Eigenvalues --- 0.17739 0.18040 0.18901 0.20423 0.21207 Eigenvalues --- 0.21687 0.21697 0.21849 0.22270 0.22374 Eigenvalues --- 0.23327 0.23599 0.23755 0.24704 0.24944 Eigenvalues --- 0.25005 0.25045 0.25709 0.25963 0.27530 Eigenvalues --- 0.27689 0.28499 0.29255 0.31017 0.33909 Eigenvalues --- 0.34041 0.34181 0.34209 0.34245 0.34303 Eigenvalues --- 0.37876 0.38839 0.39379 0.39941 0.41230 Eigenvalues --- 0.42079 0.43293 0.44014 0.44321 0.46392 Eigenvalues --- 0.48666 0.50336 0.51098 0.51154 0.51689 Eigenvalues --- 0.52093 0.53209 0.54242 0.55220 0.56619 Eigenvalues --- 0.59507 0.61320 0.62223 0.64617 0.73847 Eigenvalues --- 0.76828 0.76998 0.77599 0.79350 0.92042 Eigenvalues --- 0.92793 0.94472 0.96150 0.97691 0.98546 Eigenvalues --- 0.98905 0.99232 0.99527 0.99859 1.01182 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.959 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.60168 0.39832 Cosine: 0.959 > 0.500 Length: 1.043 GDIIS step was calculated using 2 of the last 23 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.19486754 RMS(Int)= 0.03062678 Iteration 2 RMS(Cart)= 0.03503202 RMS(Int)= 0.00294107 Iteration 3 RMS(Cart)= 0.00318918 RMS(Int)= 0.00007417 Iteration 4 RMS(Cart)= 0.00002008 RMS(Int)= 0.00007301 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007301 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52717 -0.00015 -0.00016 0.00096 0.00081 2.52798 R2 2.52970 0.00055 0.00048 -0.00033 0.00015 2.52985 R3 2.05580 -0.00025 -0.00001 -0.00050 -0.00051 2.05529 R4 2.47583 0.00075 0.00004 0.00124 0.00129 2.47712 R5 2.62398 -0.00164 0.00036 -0.00198 -0.00164 2.62233 R6 2.04125 -0.00015 0.00011 -0.00074 -0.00063 2.04062 R7 2.87099 0.00080 0.00159 -0.00266 -0.00107 2.86992 R8 2.73969 0.00042 0.00248 -0.00305 -0.00057 2.73912 R9 2.07346 -0.00022 -0.00021 0.00023 0.00002 2.07348 R10 2.06728 -0.00035 -0.00094 0.00097 0.00003 2.06731 R11 2.66507 0.00044 0.00055 -0.00048 0.00007 2.66514 R12 2.63958 0.00066 0.00026 0.00003 0.00029 2.63987 R13 2.61683 -0.00200 -0.00120 0.00095 -0.00024 2.61660 R14 2.55649 -0.00082 0.00001 0.00052 0.00053 2.55702 R15 2.54678 0.00032 0.00012 -0.00025 -0.00013 2.54665 R16 2.54072 0.00067 0.00079 -0.00187 -0.00108 2.53965 R17 2.61206 -0.00084 -0.00150 -0.00020 -0.00171 2.61035 R18 2.92802 -0.00067 -0.00799 0.01347 0.00545 2.93347 R19 2.72249 0.00024 0.00379 -0.00659 -0.00278 2.71971 R20 2.07217 -0.00011 -0.00039 0.00073 0.00034 2.07251 R21 2.90657 -0.00056 -0.00155 0.00318 0.00158 2.90815 R22 2.67192 0.00013 0.00562 -0.00949 -0.00388 2.66804 R23 2.07808 -0.00049 -0.00063 0.00049 -0.00014 2.07794 R24 2.91941 0.00199 0.00524 -0.00784 -0.00260 2.91681 R25 2.63100 -0.00071 -0.00476 0.00566 0.00090 2.63190 R26 2.08431 0.00088 0.00348 -0.00419 -0.00071 2.08360 R27 2.77265 0.00065 -0.00332 0.00467 0.00135 2.77400 R28 2.67280 0.00047 0.00368 -0.00608 -0.00235 2.67045 R29 2.07434 -0.00023 -0.00001 -0.00016 -0.00016 2.07417 R30 1.90837 -0.00080 -0.00053 0.00067 0.00014 1.90851 R31 1.90767 -0.00086 -0.00047 0.00041 -0.00007 1.90760 R32 1.83292 -0.00040 -0.00000 -0.00044 -0.00044 1.83248 R33 1.86389 0.00059 0.00124 -0.00324 -0.00200 1.86189 R34 3.00587 -0.00166 -0.00474 0.00010 -0.00464 3.00123 R35 1.84103 -0.00077 -0.00058 0.00060 0.00002 1.84104 R36 3.02533 0.00116 0.00250 -0.00841 -0.00591 3.01942 R37 1.86511 -0.00275 -0.00663 0.01709 0.01047 1.87558 R38 3.02370 -0.00084 -0.00111 -0.00239 -0.00350 3.02020 R39 1.84102 -0.00192 -0.00148 0.00090 -0.00058 1.84045 R40 3.00772 0.00191 -0.00201 -0.00248 -0.00448 3.00324 R41 1.86032 -0.00247 -0.00501 0.01286 0.00785 1.86817 R42 2.79319 -0.00124 -0.00148 0.00725 0.00577 2.79895 R43 2.78500 -0.00017 0.00013 -0.00039 -0.00026 2.78474 R44 2.80720 -0.00181 -0.00213 0.01123 0.00910 2.81630 R45 3.02386 -0.00271 -0.00113 0.00059 -0.00054 3.02331 R46 3.13804 -0.00579 -0.00698 0.01417 0.00719 3.14523 R47 3.08701 -0.00652 -0.00766 0.01289 0.00522 3.09223 R48 3.10300 -0.00122 -0.00161 0.00415 0.00254 3.10554 R49 3.03207 -0.00676 -0.00033 -0.01618 -0.01651 3.01555 A1 2.24361 -0.00052 -0.00208 0.00317 0.00110 2.24471 A2 2.01981 0.00012 0.00053 -0.00144 -0.00090 2.01892 A3 2.01976 0.00041 0.00139 -0.00164 -0.00024 2.01952 A4 1.98920 0.00066 0.00002 -0.00071 -0.00074 1.98846 A5 2.19417 -0.00012 0.00117 -0.00093 0.00025 2.19442 A6 2.09927 -0.00052 -0.00108 0.00177 0.00070 2.09997 A7 1.87960 -0.00035 -0.00110 0.00136 0.00026 1.87986 A8 1.92549 0.00043 -0.00000 -0.00130 -0.00131 1.92418 A9 1.94683 0.00013 0.00175 -0.00328 -0.00153 1.94530 A10 1.89510 -0.00014 -0.00118 0.00140 0.00022 1.89532 A11 1.90410 0.00019 -0.00024 0.00316 0.00292 1.90702 A12 1.91168 -0.00028 0.00065 -0.00111 -0.00046 1.91122 A13 2.02820 0.00018 -0.00138 0.00132 -0.00006 2.02813 A14 2.31202 0.00007 0.00257 -0.00262 -0.00003 2.31199 A15 1.94288 -0.00024 -0.00116 0.00128 0.00011 1.94299 A16 2.13417 -0.00023 -0.00049 0.00117 0.00068 2.13485 A17 2.07633 0.00040 0.00086 -0.00146 -0.00061 2.07572 A18 2.07260 -0.00017 -0.00040 0.00027 -0.00012 2.07247 A19 2.19925 -0.00114 0.00018 0.00121 0.00140 2.20066 A20 1.83626 0.00041 0.00153 -0.00208 -0.00060 1.83566 A21 2.24735 0.00074 -0.00160 0.00025 -0.00131 2.24604 A22 1.98611 -0.00036 0.00177 -0.00479 -0.00304 1.98308 A23 1.91473 0.00103 -0.00106 0.00510 0.00401 1.91874 A24 1.90228 -0.00044 -0.00310 0.00452 0.00144 1.90371 A25 1.85608 -0.00055 -0.00131 0.00236 0.00111 1.85719 A26 1.91793 0.00066 0.00496 -0.00896 -0.00402 1.91391 A27 1.88388 -0.00034 -0.00139 0.00206 0.00067 1.88455 A28 1.76881 0.00131 0.00491 -0.00519 -0.00026 1.76854 A29 1.94579 -0.00025 -0.00098 -0.00053 -0.00152 1.94427 A30 1.96074 -0.00051 0.00294 -0.00483 -0.00187 1.95887 A31 1.88875 -0.00062 -0.00269 0.00417 0.00147 1.89022 A32 1.94276 -0.00014 0.00006 0.00082 0.00094 1.94369 A33 1.94835 0.00027 -0.00373 0.00496 0.00123 1.94959 A34 1.75488 -0.00058 -0.00425 0.00859 0.00443 1.75931 A35 1.96733 -0.00076 0.00018 -0.00711 -0.00691 1.96042 A36 1.87967 -0.00021 -0.00435 0.00984 0.00560 1.88527 A37 2.00785 0.00173 0.01517 -0.02042 -0.00528 2.00257 A38 1.87508 -0.00015 -0.00765 0.00992 0.00232 1.87740 A39 1.96372 -0.00014 -0.00083 0.00183 0.00097 1.96469 A40 1.98244 0.00271 0.00542 -0.00640 -0.00094 1.98150 A41 1.85259 -0.00031 -0.00516 0.00738 0.00227 1.85486 A42 1.90535 -0.00001 0.00892 -0.01340 -0.00442 1.90094 A43 1.87251 -0.00121 -0.00300 0.00138 -0.00169 1.87083 A44 1.90693 -0.00065 -0.00034 -0.00074 -0.00088 1.90605 A45 1.94397 -0.00055 -0.00675 0.01287 0.00607 1.95004 A46 2.06940 0.00009 -0.00005 -0.00486 -0.00544 2.06396 A47 2.08995 -0.00011 -0.00074 -0.00435 -0.00561 2.08434 A48 2.08915 0.00001 -0.00083 -0.00433 -0.00572 2.08344 A49 2.06620 -0.00003 0.00102 -0.00122 -0.00020 2.06599 A50 1.95277 0.00112 0.00132 -0.00298 -0.00167 1.95110 A51 1.81282 -0.00026 0.00065 -0.00082 -0.00018 1.81263 A52 1.84282 -0.00053 -0.00093 0.00252 0.00164 1.84446 A53 2.20920 -0.00274 -0.00214 0.00676 0.00477 2.21397 A54 2.21689 0.00336 -0.00060 -0.00289 -0.00335 2.21353 A55 1.88851 0.00004 -0.00269 0.00643 0.00374 1.89225 A56 1.84680 0.00180 0.00781 -0.01016 -0.00235 1.84445 A57 1.98761 -0.00041 -0.00669 0.01145 0.00476 1.99236 A58 1.87142 0.00585 0.01766 -0.03021 -0.01256 1.85886 A59 1.93067 0.00025 0.00053 0.00217 0.00270 1.93337 A60 1.88092 0.00393 0.01512 -0.02375 -0.00863 1.87229 A61 1.92063 0.00054 -0.00063 0.00279 0.00241 1.92304 A62 2.08324 -0.00118 -0.00142 0.00311 0.00169 2.08493 A63 2.04819 -0.01680 -0.02473 -0.03180 -0.05653 1.99166 A64 2.33090 -0.00463 -0.00162 0.00538 0.00376 2.33466 A65 1.83457 -0.00376 -0.01374 0.00962 -0.00422 1.83034 A66 1.99815 0.00484 0.01414 -0.01016 0.00404 2.00218 A67 1.80166 -0.00016 -0.00061 0.01947 0.01886 1.82053 A68 2.07795 -0.00053 -0.00176 0.01222 0.01037 2.08833 A69 1.79052 0.00078 0.00509 0.00254 0.00762 1.79814 A70 1.93067 -0.00154 -0.00387 -0.03039 -0.03419 1.89648 A71 2.06941 0.00013 -0.00125 0.00811 0.00684 2.07625 A72 1.79565 -0.00040 0.00092 0.00206 0.00298 1.79863 A73 1.70734 0.00049 -0.00188 -0.00519 -0.00708 1.70026 A74 2.04334 -0.00026 -0.00599 0.00866 0.00267 2.04601 A75 2.01586 0.00018 0.00754 -0.01861 -0.01107 2.00479 A76 1.77998 -0.00010 0.00118 0.00369 0.00487 1.78485 A77 2.06783 0.00036 -0.00003 0.01381 0.01375 2.08158 A78 1.81542 0.00381 0.00937 0.00203 0.01131 1.82674 A79 1.76667 -0.00460 -0.01114 0.01624 0.00498 1.77165 A80 1.95322 -0.00408 -0.00804 -0.02793 -0.03594 1.91727 A81 2.00527 0.00466 0.00682 -0.00902 -0.00228 2.00299 A82 1.82798 -0.00015 0.00389 0.00885 0.01259 1.84057 D1 -0.00327 0.00001 -0.00696 0.01610 0.00915 0.00588 D2 -3.14041 -0.00006 0.00353 -0.00852 -0.00498 3.13780 D3 0.00635 -0.00013 0.00236 -0.00752 -0.00516 0.00119 D4 -3.13970 -0.00007 -0.00815 0.01710 0.00896 -3.13073 D5 0.03152 -0.00076 -0.00215 -0.00946 -0.01162 0.01990 D6 3.13731 -0.00008 0.00203 -0.00544 -0.00343 3.13388 D7 -0.04055 0.00086 0.00300 0.00508 0.00809 -0.03246 D8 -3.01074 -0.00009 0.02176 -0.03253 -0.01079 -3.02153 D9 3.13471 0.00021 -0.00097 0.00135 0.00039 3.13510 D10 0.16451 -0.00074 0.01780 -0.03625 -0.01848 0.14603 D11 -3.07824 -0.00012 -0.00569 0.01304 0.00736 -3.07088 D12 1.12818 0.00009 -0.00444 0.00959 0.00513 1.13331 D13 -0.93107 0.00016 -0.00036 0.00147 0.00113 -0.92994 D14 -1.01269 -0.00024 -0.00777 0.01481 0.00705 -1.00564 D15 -3.08945 -0.00004 -0.00651 0.01135 0.00482 -3.08464 D16 1.13448 0.00003 -0.00243 0.00324 0.00081 1.13529 D17 1.11614 -0.00021 -0.00574 0.01024 0.00452 1.12065 D18 -0.96062 0.00000 -0.00448 0.00678 0.00228 -0.95835 D19 -3.01988 0.00007 -0.00040 -0.00133 -0.00172 -3.02160 D20 -2.91944 -0.00004 -0.00462 -0.01145 -0.01607 -2.93551 D21 1.27876 -0.00028 -0.00334 -0.01145 -0.01478 1.26397 D22 -0.80371 0.00002 -0.00330 -0.01276 -0.01606 -0.81976 D23 3.13094 -0.00016 -0.00161 -0.00786 -0.00948 3.12146 D24 0.00373 -0.00006 0.00089 -0.00669 -0.00582 -0.00208 D25 -0.02651 0.00003 0.00151 -0.00917 -0.00768 -0.03419 D26 3.12947 0.00013 0.00401 -0.00800 -0.00402 3.12545 D27 -0.00025 -0.00008 -0.00587 0.01620 0.01036 0.01011 D28 3.11591 0.00025 0.00371 -0.00857 -0.00487 3.11104 D29 -3.12929 -0.00023 -0.00835 0.01728 0.00894 -3.12035 D30 -0.01313 0.00010 0.00122 -0.00750 -0.00630 -0.01942 D31 -3.13690 0.00022 -0.00249 0.01162 0.00916 -3.12774 D32 -0.01058 0.00041 0.00051 0.01036 0.01089 0.00031 D33 3.02045 -0.00006 -0.00393 -0.02430 -0.02816 2.99230 D34 0.15944 -0.00007 0.00238 0.02992 0.03222 0.19165 D35 -0.13549 -0.00015 -0.00642 -0.02548 -0.03182 -0.16731 D36 -2.99651 -0.00016 -0.00011 0.02874 0.02856 -2.96795 D37 -0.00225 0.00010 0.00479 -0.00753 -0.00274 -0.00499 D38 -3.12997 0.00019 0.00721 -0.00641 0.00078 -3.12919 D39 -0.00434 0.00016 0.00432 -0.00942 -0.00511 -0.00945 D40 -3.11446 -0.00023 -0.00753 0.02127 0.01370 -3.10076 D41 0.03014 -0.00053 -0.00237 0.00167 -0.00070 0.02944 D42 2.99933 -0.00037 -0.02151 0.04076 0.01922 3.01855 D43 -3.13784 -0.00023 0.00756 -0.02402 -0.01641 3.12893 D44 -0.16864 -0.00007 -0.01158 0.01507 0.00351 -0.16514 D45 -1.61998 -0.00056 -0.00440 -0.00867 -0.01307 -1.63305 D46 2.65716 -0.00044 -0.00350 -0.01050 -0.01401 2.64315 D47 0.45516 -0.00019 -0.00004 -0.01292 -0.01298 0.44219 D48 0.48993 0.00013 -0.00556 -0.00357 -0.00914 0.48079 D49 -1.51612 0.00026 -0.00466 -0.00540 -0.01007 -1.52619 D50 2.56507 0.00050 -0.00120 -0.00782 -0.00904 2.55603 D51 2.52462 -0.00023 -0.00540 -0.00440 -0.00979 2.51483 D52 0.51857 -0.00011 -0.00450 -0.00623 -0.01072 0.50784 D53 -1.68343 0.00014 -0.00104 -0.00865 -0.00969 -1.69312 D54 2.05300 -0.00026 0.01701 -0.01622 0.00078 2.05378 D55 -0.10217 -0.00009 0.01630 -0.01488 0.00141 -0.10076 D56 -2.15953 -0.00040 0.01190 -0.00670 0.00518 -2.15435 D57 -0.65476 0.00028 -0.00522 0.01713 0.01191 -0.64284 D58 -2.80162 -0.00105 -0.02076 0.03965 0.01887 -2.78275 D59 1.30508 -0.00020 -0.01668 0.03494 0.01825 1.32334 D60 1.39326 0.00038 -0.00508 0.01573 0.01066 1.40392 D61 -0.75360 -0.00095 -0.02062 0.03825 0.01761 -0.73598 D62 -2.93008 -0.00010 -0.01655 0.03354 0.01700 -2.91308 D63 -2.74275 0.00020 -0.01149 0.02531 0.01382 -2.72894 D64 1.39357 -0.00113 -0.02703 0.04782 0.02077 1.41434 D65 -0.78291 -0.00027 -0.02296 0.04311 0.02016 -0.76276 D66 -1.30615 0.00063 0.00962 0.01032 0.01995 -1.28620 D67 3.04641 -0.00046 0.00576 0.01447 0.02022 3.06663 D68 0.90264 -0.00004 0.00986 0.00737 0.01723 0.91987 D69 2.68045 -0.00111 0.00784 -0.01952 -0.01163 2.66882 D70 0.62720 -0.00093 0.01189 -0.02241 -0.01050 0.61670 D71 -1.47003 -0.00009 0.01816 -0.03470 -0.01662 -1.48666 D72 -1.48439 -0.00154 0.01297 -0.03274 -0.01973 -1.50412 D73 2.74555 -0.00137 0.01701 -0.03562 -0.01861 2.72695 D74 0.64832 -0.00053 0.02328 -0.04791 -0.02473 0.62359 D75 0.71707 -0.00059 0.01668 -0.03721 -0.02043 0.69664 D76 -1.33617 -0.00041 0.02072 -0.04010 -0.01931 -1.35548 D77 2.84978 0.00043 0.02699 -0.05239 -0.02543 2.82435 D78 3.09390 0.00040 -0.02788 0.00555 -0.02238 3.07152 D79 1.09555 0.00052 -0.03292 0.01319 -0.01974 1.07581 D80 -1.05955 -0.00056 -0.03408 0.01457 -0.01946 -1.07901 D81 -2.48690 0.00069 0.00381 0.03820 0.04196 -2.44494 D82 0.86194 0.00010 0.02661 -0.00809 0.01850 0.88043 D83 -0.44524 0.00106 -0.00143 0.04453 0.04313 -0.40212 D84 2.90359 0.00048 0.02136 -0.00176 0.01966 2.92326 D85 1.66446 -0.00068 -0.01144 0.06041 0.04893 1.71339 D86 -1.26989 -0.00127 0.01135 0.01412 0.02547 -1.24443 D87 -0.33400 0.00057 -0.01831 0.02431 0.00599 -0.32801 D88 -2.45910 -0.00179 -0.02032 0.02707 0.00675 -2.45234 D89 1.73795 0.00007 -0.01429 0.01966 0.00537 1.74332 D90 0.89122 -0.00035 0.00401 -0.03248 -0.02855 0.86267 D91 -3.07912 -0.00053 0.00053 -0.01562 -0.01500 -3.09411 D92 -0.97945 0.00009 0.00315 -0.04532 -0.04218 -1.02163 D93 -2.94924 0.00264 0.02677 0.34882 0.37554 -2.57370 D94 1.06711 -0.00017 0.02136 0.34398 0.36534 1.43245 D95 -1.07042 0.00154 0.02341 0.37391 0.39736 -0.67306 D96 0.56632 -0.00054 -0.00747 -0.01323 -0.02066 0.54565 D97 -1.72022 0.00008 0.00085 -0.03337 -0.03254 -1.75277 D98 2.74315 0.00013 -0.00005 -0.03623 -0.03630 2.70685 D99 1.04814 -0.00023 0.02095 0.31820 0.33910 1.38724 D100 -1.13278 0.00175 0.02380 0.34412 0.36804 -0.76474 D101 -3.02594 0.00232 0.02078 0.32870 0.34941 -2.67653 D102 2.94519 0.00074 -0.02589 0.03464 0.00874 2.95393 D103 0.64308 0.00112 -0.02052 0.01513 -0.00536 0.63771 D104 -1.57471 0.00113 -0.02731 0.03070 0.00337 -1.57134 D105 -3.06673 -0.00322 -0.02017 -0.04118 -0.06123 -3.12796 D106 1.31261 0.00062 -0.00683 -0.05853 -0.06540 1.24722 D107 -0.92152 0.00164 -0.00575 -0.05748 -0.06331 -0.98483 D108 1.39765 0.00137 -0.00075 -0.09860 -0.09937 1.29828 D109 -0.85485 0.00081 -0.00214 -0.09933 -0.10144 -0.95629 D110 -3.03815 -0.00237 -0.00828 -0.07729 -0.08558 -3.12373 D111 -2.53986 -0.00006 -0.03079 -0.16446 -0.19528 -2.73514 D112 -0.32515 0.00054 -0.02961 -0.16798 -0.19755 -0.52270 D113 1.91028 0.00025 -0.03149 -0.16601 -0.19751 1.71278 D114 2.68517 0.00261 -0.04097 0.05369 0.01276 2.69793 D115 -1.34827 0.00252 -0.04522 0.07782 0.03264 -1.31563 D116 0.80181 0.00012 -0.04829 0.04338 -0.00499 0.79682 Item Value Threshold Converged? Maximum Force 0.016800 0.002500 NO RMS Force 0.001777 0.001667 NO Maximum Displacement 1.392566 0.010000 NO RMS Displacement 0.208581 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360583 0.000000 3 C 7.088252 4.513383 0.000000 4 C 2.666193 2.122469 6.056939 0.000000 5 C 2.306311 3.518032 7.318440 1.410334 0.000000 6 C 2.221275 2.206774 5.289234 1.396958 2.383367 7 C 6.510170 4.101388 1.518697 5.642345 6.940056 8 C 5.955586 4.708584 2.570108 5.760406 6.895095 9 C 4.422190 3.761888 3.246787 4.396817 5.434830 10 C 4.416406 2.554183 3.395941 3.639159 4.885783 11 N 3.538896 4.285633 8.304603 2.420833 1.353115 12 N 1.337749 4.436070 7.757255 2.375702 1.347631 13 N 1.338739 3.525583 5.881525 2.443221 2.817063 14 N 4.029741 1.310834 5.661266 1.384644 2.557975 15 N 3.563643 1.387679 4.155087 2.206777 3.524426 16 O 6.449843 5.445084 3.746756 6.455229 7.559445 17 O 3.980917 4.622972 4.579949 4.740516 5.521476 18 O 11.637828 9.881120 6.716056 10.812391 11.624469 19 O 10.761288 9.278241 5.428952 10.270298 11.176326 20 O 9.599830 5.746785 3.876387 7.637112 8.909131 21 O 12.298018 9.388495 5.459097 11.041026 12.241064 22 O 12.910160 10.737860 6.843183 12.014760 13.020417 23 O 8.286439 5.339240 3.094199 6.738211 7.834619 24 O 10.359349 8.111781 3.711742 9.553040 10.707395 25 O 5.688787 2.771851 2.422455 4.461482 5.821775 26 O 7.952399 4.646726 1.449480 6.478796 7.806493 27 O 10.672666 8.241116 4.666956 9.560403 10.601733 28 O 10.119320 6.952397 3.355449 8.678613 9.923076 29 P 11.554200 9.584202 5.882316 10.726197 11.674727 30 P 8.783147 5.428949 2.634659 7.152660 8.393917 31 P 10.764963 8.077844 4.046840 9.626209 10.797866 32 H 1.087614 5.394711 7.757888 3.753541 3.269693 33 H 5.419518 1.079849 4.141095 3.177930 4.551501 34 H 7.824981 5.581286 1.097238 7.026619 8.239661 35 H 6.434894 4.127984 1.093974 5.434351 6.610615 36 H 7.419985 4.813987 2.144264 6.494952 7.827167 37 H 6.459361 5.517032 2.655704 6.454848 7.512832 38 H 4.310238 3.703020 3.041604 4.203852 5.179360 39 H 4.594132 3.117212 4.247728 4.039432 5.204211 40 H 3.831852 5.263974 9.152655 3.315461 2.035880 41 H 4.346307 4.096207 8.204007 2.629035 2.047435 42 H 7.408035 6.198560 3.878163 7.347083 8.485862 43 H 3.004275 4.317121 5.119368 4.035939 4.665953 44 H 10.819913 9.242409 6.361679 10.045135 10.796661 45 H 10.364319 8.745065 4.662712 9.848684 10.830819 46 H 9.307460 5.351804 4.301499 7.181129 8.405912 47 H 12.826381 10.106500 6.142969 11.664310 12.813668 6 7 8 9 10 6 C 0.000000 7 C 4.689553 0.000000 8 C 4.552381 1.552324 0.000000 9 C 3.116561 2.390957 1.538929 0.000000 10 C 2.548275 2.339152 2.375077 1.543510 0.000000 11 N 3.648319 8.029856 8.124951 6.703609 6.054726 12 N 2.680102 7.296847 6.960062 5.429512 5.185218 13 N 1.343923 5.205329 4.653818 3.127323 3.109228 14 N 2.296863 5.358985 5.848254 4.719990 3.667228 15 N 1.381336 3.493900 3.683175 2.519229 1.467937 16 O 5.182075 2.449972 1.411868 2.392960 2.929211 17 O 3.348698 3.644098 2.436446 1.392743 2.474144 18 O 10.473490 8.195423 8.655840 9.054692 9.656614 19 O 9.624579 6.741843 6.932657 7.585067 8.423055 20 O 7.527530 4.829751 6.288520 6.719646 6.173171 21 O 10.548005 6.711052 7.634890 8.610713 8.826195 22 O 11.513421 8.236524 8.792258 9.589713 10.153684 23 O 6.545792 4.474212 5.513396 5.680049 5.619461 24 O 8.816309 4.895363 5.432210 6.473037 7.025196 25 O 3.650067 1.439210 2.396513 2.366851 1.413141 26 O 5.954643 2.397198 3.809453 4.425391 4.138528 27 O 9.147330 6.157196 6.902490 7.518532 7.899709 28 O 8.246071 4.641847 5.801922 6.594836 6.583572 29 P 10.241745 7.323164 7.811676 8.451194 9.061556 30 P 6.848923 3.906318 5.190904 5.660324 5.439712 31 P 9.083658 5.394831 6.240404 7.130001 7.436733 32 H 3.208835 7.147319 6.388064 4.895750 5.132296 33 H 3.230361 3.813137 4.748146 4.125382 2.827745 34 H 6.178675 2.159572 2.804808 3.783521 4.240542 35 H 4.742716 2.172270 2.873244 3.063364 3.332025 36 H 5.565443 1.096723 2.181285 3.288238 3.082782 37 H 5.254318 2.216003 1.099601 2.193266 3.340569 38 H 3.072266 2.721814 2.152605 1.102594 2.150687 39 H 2.936288 2.949793 2.808122 2.164619 1.097605 40 H 4.417604 8.899600 8.898224 7.433636 6.905377 41 H 4.000520 8.024013 8.308428 6.975303 6.193892 42 H 6.103686 2.721792 1.949055 3.241722 3.758586 43 H 2.663907 4.266103 3.264085 1.911070 2.629536 44 H 9.738577 7.822619 8.227652 8.482263 9.098692 45 H 9.129806 5.920784 6.129923 6.911191 7.729805 46 H 7.241511 5.183723 6.630706 6.850898 6.180819 47 H 11.169646 7.446240 8.260753 9.210139 9.534705 11 12 13 14 15 11 N 0.000000 12 N 2.323976 0.000000 13 N 4.169251 2.411850 0.000000 14 N 3.071254 3.718351 3.590492 0.000000 15 N 4.627148 4.039005 2.456636 2.262659 0.000000 16 O 8.822898 7.537008 5.150858 6.595981 4.371488 17 O 6.863671 5.193632 2.802721 5.385437 3.246815 18 O 12.232315 12.012363 10.896861 10.463620 9.833978 19 O 12.025865 11.394885 9.869334 10.072503 8.926001 20 O 9.426089 9.811508 8.575621 6.608712 6.326730 21 O 12.978511 12.817641 11.200871 10.366279 9.434419 22 O 13.747103 13.433880 11.968190 11.558145 10.641899 23 O 8.436028 8.543755 7.381910 6.050275 5.622820 24 O 11.632951 11.063648 9.235541 9.156051 7.806630 25 O 6.850521 6.324676 4.419480 4.066495 2.319047 26 O 8.636031 8.452855 6.779038 5.781021 4.699876 27 O 11.294888 11.113873 9.729682 9.035421 8.250136 28 O 10.649370 10.576650 9.015432 7.943421 7.087337 29 P 12.401053 12.056018 10.666106 10.342731 9.456103 30 P 9.062482 9.131300 7.733727 6.355102 5.710510 31 P 11.587165 11.313924 9.682447 9.050907 8.026207 32 H 4.380405 2.057488 2.058744 5.116378 4.482972 33 H 5.200623 5.512693 4.508126 2.130168 2.145850 34 H 9.261894 8.579177 6.620477 6.713306 5.119203 35 H 7.569443 7.037239 5.325822 5.126057 3.773425 36 H 8.894695 8.213747 6.095367 6.114708 4.315079 37 H 8.744382 7.496551 5.230836 6.598144 4.502294 38 H 6.394351 5.210352 3.145966 4.531458 2.609486 39 H 6.379900 5.416333 3.322699 4.144902 2.102331 40 H 1.009939 2.502316 4.710095 4.069201 5.508730 41 H 1.009460 3.232841 4.770374 2.793994 4.729391 42 H 9.733799 8.491584 6.108216 7.400238 5.216394 43 H 6.017868 4.241573 1.878676 4.870330 2.943920 44 H 11.389172 11.161756 10.138599 9.755250 9.183306 45 H 11.738910 11.057241 9.388446 9.630833 8.349385 46 H 8.808989 9.392914 8.369304 6.070641 6.110781 47 H 13.544321 13.348811 11.768081 11.041579 10.117457 16 17 18 19 20 16 O 0.000000 17 O 2.683899 0.000000 18 O 9.912805 10.084419 0.000000 19 O 8.048916 8.498387 2.525439 0.000000 20 O 7.234499 8.111078 6.745186 6.677359 0.000000 21 O 8.516597 9.837631 4.601776 4.152878 4.584903 22 O 9.833932 10.665115 2.585203 2.662409 6.692664 23 O 6.792873 7.004638 4.893782 4.879462 2.647001 24 O 6.345913 7.560104 4.560971 2.826779 4.945491 25 O 3.097249 3.597716 8.955718 7.787821 4.885062 26 O 4.791917 5.799232 6.773331 5.860679 2.503786 27 O 8.080223 8.713808 2.568865 2.553806 4.458959 28 O 6.788480 7.920963 5.129599 4.572695 2.435817 29 P 8.963286 9.511008 1.588185 1.597806 6.121182 30 P 6.294427 7.040213 5.663351 5.291670 1.598220 31 P 7.240194 8.349028 4.077168 3.229224 3.989782 32 H 6.782575 4.177623 12.144706 11.161244 10.504542 33 H 5.476653 5.170995 9.615375 9.056839 4.857240 34 H 3.893185 4.981429 6.235002 4.648239 4.339022 35 H 4.224226 4.385582 6.355545 5.270487 4.140318 36 H 2.521539 4.387245 8.673922 7.141464 4.872088 37 H 2.085834 2.896737 7.986526 6.096100 6.521375 38 H 3.321443 2.081865 8.218725 6.905999 6.425291 39 H 2.812429 2.589766 10.681890 9.346070 6.936519 40 H 9.591905 7.475524 12.795233 12.636904 10.339990 41 H 9.063612 7.316625 12.002663 11.945042 8.910332 42 H 0.969705 3.589527 9.850579 7.867664 7.261997 43 H 3.590598 0.985269 10.438691 9.023853 8.433299 44 H 9.537448 9.482008 0.974239 2.671037 6.622186 45 H 7.190797 7.851554 3.310096 0.992513 6.174135 46 H 7.614842 8.230139 7.099332 7.239125 0.973923 47 H 9.179428 10.396309 4.081490 3.807663 5.412247 21 22 23 24 25 21 O 0.000000 22 O 2.897451 0.000000 23 O 4.662638 5.656799 0.000000 24 O 2.657528 3.579906 4.121715 0.000000 25 O 7.653083 9.238214 4.698852 6.086449 0.000000 26 O 4.897780 6.735073 2.624590 3.874323 2.856249 27 O 2.553424 2.557633 3.100099 2.560260 6.962654 28 O 2.466587 4.569568 2.628481 2.599959 5.362144 29 P 3.287150 1.481143 4.592722 3.127816 8.252895 30 P 4.058585 5.776204 1.473621 3.700938 4.254196 31 P 1.589244 3.124110 3.432381 1.490321 6.356653 32 H 12.954547 13.431337 9.083550 10.883261 6.462890 33 H 8.721490 10.291354 4.865889 7.662471 2.492126 34 H 4.866768 6.117927 3.451232 2.790876 3.373329 35 H 5.876752 6.895591 2.695243 4.120075 2.662624 36 H 6.589107 8.399421 5.026018 4.942321 2.061170 37 H 7.221708 8.100794 5.451936 4.813666 3.305265 38 H 8.241015 8.985191 5.006945 6.122863 2.738483 39 H 9.609785 11.058473 6.632654 7.803062 2.085709 40 H 13.793728 14.423849 9.224011 12.405541 7.766229 41 H 12.649342 13.503856 8.069976 11.492343 6.801235 42 H 8.132044 9.526583 6.970558 5.982944 3.644602 43 H 10.447757 11.215311 7.247621 8.240188 3.934697 44 H 5.118981 3.432465 4.487976 4.729544 8.494819 45 H 3.762723 3.008318 4.563820 1.936563 7.045870 46 H 5.423057 7.335098 2.746821 5.742944 4.984626 47 H 0.988593 2.041763 5.179534 2.992087 8.424063 26 27 28 29 30 26 O 0.000000 27 O 4.459590 0.000000 28 O 2.525333 2.572142 0.000000 29 P 5.930591 1.664384 4.106351 0.000000 30 P 1.599869 3.364441 1.643382 4.984400 0.000000 31 P 3.716438 1.636337 1.595763 2.770045 2.979121 32 H 8.736448 11.295586 10.860152 12.065557 9.599340 33 H 3.971152 7.787685 6.258531 9.231882 4.740965 34 H 2.078258 4.201174 3.146184 5.233549 2.972375 35 H 2.084248 4.599003 3.771986 5.757978 2.790890 36 H 2.577331 6.462055 4.646784 7.651983 4.161348 37 H 4.042733 6.396910 5.637891 7.117152 5.239771 38 H 4.259402 6.869232 6.242596 7.755862 5.244555 39 H 4.920811 8.858034 7.398042 10.018764 6.323661 40 H 9.542296 12.012242 11.504913 13.045990 9.930710 41 H 8.370870 11.013969 10.305317 12.192552 8.685059 42 H 4.840827 7.945108 6.599743 8.777022 6.334238 43 H 6.262339 9.171114 8.439440 9.994219 7.414449 44 H 6.517806 2.765099 5.198351 2.176634 5.456596 45 H 5.134077 2.491280 3.980952 2.106925 4.756024 46 H 3.014120 5.011087 3.290027 6.667064 2.146387 47 H 5.708693 2.552845 3.289386 2.778767 4.800568 31 32 33 34 35 31 P 0.000000 32 H 11.397740 0.000000 33 H 7.511867 6.437029 0.000000 34 H 3.437767 8.398458 5.237296 0.000000 35 H 4.367191 7.114671 3.935008 1.789488 0.000000 36 H 5.448998 8.046659 4.367319 2.515372 3.064720 37 H 5.795889 6.796157 5.569258 2.493325 2.880257 38 H 6.700147 4.822142 4.113822 3.578551 2.507251 39 H 8.276113 5.228814 3.385587 5.019474 4.342909 40 H 12.382153 4.482245 6.195827 10.074800 8.371325 41 H 11.321921 5.265133 4.870638 9.200264 7.485678 42 H 6.958354 7.728589 6.106831 3.805880 4.535112 43 H 8.931883 3.211639 5.039808 5.639051 4.767423 44 H 4.327554 11.318668 9.055824 5.978911 5.862029 45 H 2.669808 10.781192 8.485229 3.794960 4.649149 46 H 4.781828 10.259865 4.465324 4.922100 4.377872 47 H 2.106205 13.444677 9.492232 5.482543 6.461580 36 37 38 39 40 36 H 0.000000 37 H 2.796882 0.000000 38 H 3.774017 2.407614 0.000000 39 H 3.399922 3.863283 3.039643 0.000000 40 H 9.793556 9.465873 7.088785 7.215192 0.000000 41 H 8.853202 8.947719 6.633829 6.579995 1.743293 42 H 2.469211 2.294826 4.055513 3.666012 10.518540 43 H 5.082644 3.749919 2.315133 2.752218 6.578744 44 H 8.407249 7.582969 7.583843 10.148745 11.920023 45 H 6.249202 5.303526 6.330681 8.606834 12.398448 46 H 5.346167 6.940717 6.506006 6.961123 9.715937 47 H 7.390167 7.748369 8.772288 10.352964 14.322233 41 42 43 44 45 41 H 0.000000 42 H 9.936115 0.000000 43 H 6.544932 4.525515 0.000000 44 H 11.183685 9.564763 9.769589 0.000000 45 H 11.668069 6.958336 8.443084 3.408955 0.000000 46 H 8.224666 7.752637 8.442188 6.883442 6.806467 47 H 13.231041 8.793118 11.000865 4.743515 3.615820 46 47 46 H 0.000000 47 H 6.192706 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.202202 -0.452845 -1.999071 2 6 0 3.689103 -0.727806 1.553873 3 6 0 -0.267666 1.128077 0.426795 4 6 0 5.208042 -1.455744 0.262438 5 6 0 6.219593 -2.147888 -0.435231 6 6 0 4.787793 -0.247430 -0.298685 7 6 0 0.858165 2.112124 0.692495 8 6 0 1.408641 2.788981 -0.591464 9 6 0 2.583585 1.859444 -0.943279 10 6 0 3.106681 1.508441 0.465832 11 7 0 6.734253 -3.317728 0.009200 12 7 0 6.706322 -1.616848 -1.574179 13 7 0 5.249352 0.300215 -1.435865 14 7 0 4.509441 -1.741834 1.423191 15 7 0 3.782694 0.207145 0.532716 16 8 0 1.926524 4.073076 -0.315295 17 8 0 3.515753 2.476332 -1.774087 18 8 0 -5.255424 -2.475617 -2.264128 19 8 0 -4.530046 -0.097011 -2.704467 20 8 0 -1.775696 -0.971897 3.315105 21 8 0 -5.620018 0.455582 1.264538 22 8 0 -6.683633 -0.591105 -1.219087 23 8 0 -1.506317 -1.685255 0.780313 24 8 0 -3.858651 1.468344 -0.448458 25 8 0 1.970389 1.432285 1.302497 26 8 0 -0.746235 0.649131 1.708424 27 8 0 -4.324420 -1.046977 -0.342856 28 8 0 -3.212151 0.105948 1.669490 29 15 0 -5.333898 -1.006649 -1.665543 30 15 0 -1.734628 -0.607873 1.759436 31 15 0 -4.241758 0.365947 0.478369 32 1 0 6.629061 -0.062632 -2.920173 33 1 0 2.969597 -0.597082 2.348416 34 1 0 -1.095439 1.628847 -0.090846 35 1 0 0.076068 0.278482 -0.170545 36 1 0 0.505652 2.879677 1.392066 37 1 0 0.663501 2.816224 -1.399637 38 1 0 2.169051 0.937483 -1.383577 39 1 0 3.800666 2.293170 0.793433 40 1 0 7.358847 -3.827165 -0.599350 41 1 0 6.281293 -3.801279 0.770787 42 1 0 1.183307 4.676340 -0.160284 43 1 0 4.248050 1.826011 -1.881695 44 1 0 -4.357116 -2.755806 -2.516472 45 1 0 -4.104251 0.626577 -2.175127 46 1 0 -1.191695 -1.726863 3.508739 47 1 0 -6.334205 0.185161 0.636743 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2134895 0.0504990 0.0491816 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3991.9890193790 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66563722 A.U. after 15 cycles Convg = 0.3687D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008913812 RMS 0.001207101 Step number 24 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.46D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00264 0.00344 0.00462 0.00592 0.00702 Eigenvalues --- 0.01250 0.01583 0.01905 0.02053 0.02115 Eigenvalues --- 0.02186 0.02239 0.02336 0.02366 0.02468 Eigenvalues --- 0.02561 0.02653 0.02875 0.03181 0.03281 Eigenvalues --- 0.03712 0.04104 0.04286 0.04668 0.04911 Eigenvalues --- 0.05309 0.05328 0.05333 0.05441 0.05498 Eigenvalues --- 0.05521 0.05544 0.05559 0.05664 0.05694 Eigenvalues --- 0.05746 0.05967 0.06158 0.06563 0.07302 Eigenvalues --- 0.07757 0.09293 0.10403 0.11630 0.13209 Eigenvalues --- 0.13656 0.13725 0.13823 0.14243 0.14744 Eigenvalues --- 0.14941 0.15209 0.15576 0.15859 0.15925 Eigenvalues --- 0.15986 0.15999 0.16000 0.16004 0.16026 Eigenvalues --- 0.16082 0.16128 0.16306 0.16452 0.17159 Eigenvalues --- 0.17536 0.18057 0.18904 0.20432 0.21122 Eigenvalues --- 0.21644 0.21713 0.21910 0.22307 0.22417 Eigenvalues --- 0.23221 0.23612 0.23757 0.24703 0.24947 Eigenvalues --- 0.25006 0.25039 0.25260 0.25997 0.26014 Eigenvalues --- 0.27575 0.28333 0.29287 0.30008 0.33908 Eigenvalues --- 0.34043 0.34183 0.34201 0.34244 0.34302 Eigenvalues --- 0.37530 0.38839 0.39389 0.39890 0.41224 Eigenvalues --- 0.41970 0.43294 0.44013 0.44318 0.46454 Eigenvalues --- 0.48165 0.50293 0.51094 0.51148 0.51687 Eigenvalues --- 0.52031 0.53212 0.54193 0.55226 0.56423 Eigenvalues --- 0.59064 0.61321 0.62216 0.64608 0.72826 Eigenvalues --- 0.76818 0.77081 0.77613 0.79390 0.92075 Eigenvalues --- 0.92505 0.94490 0.96093 0.96400 0.98557 Eigenvalues --- 0.98892 0.99206 0.99542 0.99843 1.00982 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.37251 0.26573 0.36176 Cosine: 0.876 > 0.840 Length: 0.953 GDIIS step was calculated using 3 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.12652648 RMS(Int)= 0.00553770 Iteration 2 RMS(Cart)= 0.00935798 RMS(Int)= 0.00010268 Iteration 3 RMS(Cart)= 0.00010702 RMS(Int)= 0.00006620 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006620 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52798 -0.00024 -0.00067 0.00084 0.00018 2.52816 R2 2.52985 0.00059 0.00041 -0.00023 0.00017 2.53002 R3 2.05529 -0.00004 0.00031 -0.00078 -0.00047 2.05483 R4 2.47712 0.00051 -0.00077 0.00184 0.00112 2.47824 R5 2.62233 -0.00125 0.00140 -0.00303 -0.00168 2.62065 R6 2.04062 0.00002 0.00051 -0.00078 -0.00028 2.04034 R7 2.86992 0.00096 0.00233 -0.00061 0.00172 2.87165 R8 2.73912 0.00074 0.00294 -0.00273 0.00021 2.73933 R9 2.07348 -0.00038 -0.00023 -0.00053 -0.00076 2.07272 R10 2.06731 -0.00011 -0.00099 0.00078 -0.00021 2.06710 R11 2.66514 0.00030 0.00053 0.00003 0.00056 2.66570 R12 2.63987 0.00049 0.00009 0.00059 0.00067 2.64054 R13 2.61660 -0.00186 -0.00110 -0.00148 -0.00249 2.61410 R14 2.55702 -0.00022 -0.00032 -0.00066 -0.00098 2.55603 R15 2.54665 0.00050 0.00020 0.00018 0.00040 2.54706 R16 2.53965 0.00112 0.00150 -0.00075 0.00074 2.54038 R17 2.61035 -0.00079 -0.00048 -0.00269 -0.00326 2.60709 R18 2.93347 -0.00131 -0.01174 0.00659 -0.00518 2.92829 R19 2.71971 0.00046 0.00569 -0.00432 0.00140 2.72111 R20 2.07251 -0.00026 -0.00062 0.00044 -0.00018 2.07233 R21 2.90815 -0.00066 -0.00261 -0.00018 -0.00284 2.90532 R22 2.66804 0.00076 0.00828 -0.00514 0.00314 2.67119 R23 2.07794 -0.00036 -0.00057 -0.00041 -0.00097 2.07697 R24 2.91681 0.00278 0.00709 -0.00418 0.00292 2.91973 R25 2.63190 0.00003 -0.00552 0.00385 -0.00167 2.63023 R26 2.08360 0.00103 0.00407 -0.00067 0.00340 2.08700 R27 2.77400 0.00026 -0.00431 0.00067 -0.00364 2.77036 R28 2.67045 0.00073 0.00531 -0.00124 0.00411 2.67456 R29 2.07417 -0.00009 0.00009 0.00001 0.00010 2.07428 R30 1.90851 -0.00061 -0.00064 -0.00060 -0.00124 1.90727 R31 1.90760 -0.00055 -0.00045 -0.00069 -0.00114 1.90646 R32 1.83248 -0.00020 0.00027 -0.00073 -0.00046 1.83202 R33 1.86189 0.00130 0.00254 -0.00087 0.00168 1.86356 R34 3.00123 -0.00028 -0.00202 0.00269 0.00066 3.00190 R35 1.84104 -0.00137 -0.00062 -0.00086 -0.00148 1.83957 R36 3.01942 0.00157 0.00631 -0.00276 0.00355 3.02297 R37 1.87558 -0.00030 -0.01347 0.00589 -0.00758 1.86800 R38 3.02020 -0.00063 0.00104 -0.00051 0.00053 3.02073 R39 1.84045 -0.00165 -0.00118 -0.00123 -0.00241 1.83804 R40 3.00324 -0.00038 0.00072 0.00092 0.00165 3.00488 R41 1.86817 0.00115 -0.01014 0.00464 -0.00550 1.86267 R42 2.79895 -0.00089 -0.00516 0.00144 -0.00372 2.79523 R43 2.78474 -0.00044 0.00030 -0.00043 -0.00013 2.78461 R44 2.81630 -0.00205 -0.00793 0.00184 -0.00609 2.81021 R45 3.02331 -0.00237 -0.00084 -0.00190 -0.00273 3.02058 R46 3.14523 -0.00241 -0.01178 0.00217 -0.00961 3.13562 R47 3.09223 -0.00285 -0.01126 0.00172 -0.00954 3.08269 R48 3.10554 0.00069 -0.00327 0.00068 -0.00259 3.10295 R49 3.01555 -0.00184 0.01001 -0.00622 0.00379 3.01935 A1 2.24471 -0.00101 -0.00286 0.00099 -0.00180 2.24291 A2 2.01892 0.00036 0.00111 -0.00071 0.00047 2.01938 A3 2.01952 0.00065 0.00159 -0.00030 0.00135 2.02087 A4 1.98846 0.00059 0.00048 -0.00036 -0.00007 1.98839 A5 2.19442 -0.00018 0.00106 -0.00073 0.00034 2.19476 A6 2.09997 -0.00040 -0.00157 0.00161 0.00004 2.10002 A7 1.87986 -0.00017 -0.00131 0.00066 -0.00066 1.87920 A8 1.92418 0.00030 0.00081 0.00073 0.00155 1.92573 A9 1.94530 0.00015 0.00278 -0.00203 0.00076 1.94606 A10 1.89532 -0.00012 -0.00137 0.00076 -0.00060 1.89472 A11 1.90702 -0.00014 -0.00208 0.00078 -0.00131 1.90571 A12 1.91122 -0.00003 0.00097 -0.00080 0.00018 1.91140 A13 2.02813 -0.00004 -0.00140 0.00027 -0.00113 2.02700 A14 2.31199 0.00040 0.00270 -0.00080 0.00193 2.31392 A15 1.94299 -0.00035 -0.00128 0.00053 -0.00078 1.94221 A16 2.13485 -0.00031 -0.00094 0.00014 -0.00081 2.13405 A17 2.07572 0.00051 0.00127 -0.00056 0.00073 2.07645 A18 2.07247 -0.00020 -0.00034 0.00043 0.00009 2.07257 A19 2.20066 -0.00104 -0.00069 0.00054 -0.00002 2.20064 A20 1.83566 0.00057 0.00196 -0.00079 0.00106 1.83672 A21 2.24604 0.00049 -0.00084 0.00016 -0.00048 2.24556 A22 1.98308 -0.00015 0.00375 -0.00189 0.00186 1.98494 A23 1.91874 0.00073 -0.00362 0.00251 -0.00115 1.91759 A24 1.90371 -0.00054 -0.00413 0.00353 -0.00054 1.90317 A25 1.85719 -0.00049 -0.00205 -0.00105 -0.00306 1.85413 A26 1.91391 0.00080 0.00769 -0.00361 0.00404 1.91795 A27 1.88455 -0.00036 -0.00187 0.00049 -0.00135 1.88320 A28 1.76854 0.00182 0.00528 0.00120 0.00652 1.77507 A29 1.94427 -0.00011 -0.00007 -0.00152 -0.00160 1.94267 A30 1.95887 -0.00066 0.00424 -0.00052 0.00371 1.96259 A31 1.89022 -0.00088 -0.00373 -0.00106 -0.00481 1.88541 A32 1.94369 -0.00042 -0.00053 -0.00008 -0.00057 1.94313 A33 1.94959 0.00034 -0.00466 0.00184 -0.00280 1.94678 A34 1.75931 -0.00102 -0.00721 0.00125 -0.00576 1.75355 A35 1.96042 -0.00016 0.00452 -0.00646 -0.00192 1.95849 A36 1.88527 -0.00038 -0.00804 0.00136 -0.00655 1.87871 A37 2.00257 0.00200 0.01911 -0.00255 0.01653 2.01910 A38 1.87740 0.00002 -0.00942 0.00354 -0.00581 1.87159 A39 1.96469 -0.00059 -0.00148 0.00307 0.00150 1.96619 A40 1.98150 0.00221 0.00624 0.00060 0.00688 1.98838 A41 1.85486 -0.00023 -0.00680 0.00310 -0.00365 1.85121 A42 1.90094 0.00040 0.01206 -0.00558 0.00658 1.90751 A43 1.87083 -0.00077 -0.00206 -0.00030 -0.00244 1.86839 A44 1.90605 -0.00078 0.00019 -0.00156 -0.00115 1.90491 A45 1.95004 -0.00085 -0.01084 0.00415 -0.00675 1.94330 A46 2.06396 0.00010 0.00336 0.00003 0.00347 2.06744 A47 2.08434 -0.00001 0.00275 0.00010 0.00294 2.08728 A48 2.08344 -0.00003 0.00273 0.00014 0.00296 2.08640 A49 2.06599 0.00028 0.00119 -0.00036 0.00086 2.06685 A50 1.95110 0.00130 0.00242 -0.00097 0.00140 1.95251 A51 1.81263 -0.00011 0.00079 -0.00068 0.00011 1.81275 A52 1.84446 -0.00068 -0.00199 0.00214 0.00020 1.84466 A53 2.21397 -0.00193 -0.00522 0.00311 -0.00171 2.21226 A54 2.21353 0.00265 0.00148 0.00150 0.00345 2.21698 A55 1.89225 -0.00066 -0.00515 0.00172 -0.00343 1.88882 A56 1.84445 0.00273 0.00961 0.00607 0.01568 1.86013 A57 1.99236 -0.00147 -0.00995 0.00460 -0.00535 1.98701 A58 1.85886 0.00891 0.02627 0.02053 0.04680 1.90566 A59 1.93337 0.00024 -0.00115 0.00174 0.00060 1.93396 A60 1.87229 0.00462 0.02116 0.00840 0.02956 1.90185 A61 1.92304 0.00034 -0.00217 0.00175 -0.00017 1.92287 A62 2.08493 -0.00003 -0.00254 0.00005 -0.00249 2.08244 A63 1.99166 0.00141 0.00972 -0.01135 -0.00163 1.99004 A64 2.33466 -0.00335 -0.00405 -0.01272 -0.01677 2.31789 A65 1.83034 0.00102 -0.01166 0.00664 -0.00501 1.82534 A66 2.00218 0.00082 0.01219 0.00042 0.01266 2.01484 A67 1.82053 -0.00350 -0.01247 -0.00311 -0.01555 1.80498 A68 2.08833 -0.00236 -0.00834 -0.00130 -0.00965 2.07868 A69 1.79814 0.00207 0.00052 -0.00180 -0.00121 1.79693 A70 1.89648 0.00178 0.01742 -0.00150 0.01595 1.91243 A71 2.07625 -0.00026 -0.00559 0.00115 -0.00438 2.07186 A72 1.79863 -0.00109 -0.00091 -0.00419 -0.00508 1.79355 A73 1.70026 0.00010 0.00248 0.00301 0.00550 1.70576 A74 2.04601 -0.00054 -0.00791 0.00459 -0.00329 2.04272 A75 2.00479 0.00108 0.01480 -0.00545 0.00934 2.01412 A76 1.78485 0.00085 -0.00183 0.00058 -0.00125 1.78360 A77 2.08158 -0.00110 -0.00866 0.00216 -0.00646 2.07512 A78 1.82674 0.00176 0.00266 0.00140 0.00404 1.83077 A79 1.77165 -0.00032 -0.01472 0.00293 -0.01174 1.75990 A80 1.91727 -0.00104 0.01418 -0.00846 0.00576 1.92304 A81 2.00299 0.00172 0.00854 0.00747 0.01614 2.01913 A82 1.84057 -0.00096 -0.00385 -0.00628 -0.01011 1.83046 D1 0.00588 -0.00045 -0.01299 0.00488 -0.00810 -0.00222 D2 3.13780 0.00036 0.00680 0.00239 0.00920 -3.13618 D3 0.00119 0.00021 0.00570 -0.00169 0.00402 0.00521 D4 -3.13073 -0.00060 -0.01411 0.00081 -0.01329 3.13916 D5 0.01990 -0.00018 0.00505 -0.02222 -0.01717 0.00273 D6 3.13388 0.00024 0.00426 -0.00043 0.00388 3.13776 D7 -0.03246 0.00048 -0.00195 0.02694 0.02498 -0.00748 D8 -3.02153 -0.00010 0.02943 -0.01871 0.01089 -3.01064 D9 3.13510 0.00008 -0.00125 0.00649 0.00518 3.14028 D10 0.14603 -0.00049 0.03013 -0.03916 -0.00891 0.13712 D11 -3.07088 -0.00035 -0.01055 0.00092 -0.00961 -3.08049 D12 1.13331 -0.00014 -0.00784 0.00175 -0.00612 1.12719 D13 -0.92994 0.00019 -0.00108 -0.00243 -0.00349 -0.93343 D14 -1.00564 -0.00043 -0.01252 0.00264 -0.00985 -1.01549 D15 -3.08464 -0.00022 -0.00980 0.00347 -0.00637 -3.09101 D16 1.13529 0.00011 -0.00304 -0.00071 -0.00373 1.13156 D17 1.12065 -0.00016 -0.00881 0.00076 -0.00803 1.11262 D18 -0.95835 0.00005 -0.00609 0.00158 -0.00455 -0.96290 D19 -3.02160 0.00038 0.00067 -0.00260 -0.00192 -3.02352 D20 -2.93551 -0.00003 0.00527 -0.01301 -0.00774 -2.94325 D21 1.26397 -0.00023 0.00580 -0.01468 -0.00888 1.25509 D22 -0.81976 -0.00004 0.00664 -0.01462 -0.00798 -0.82774 D23 3.12146 0.00004 0.00427 -0.00352 0.00074 3.12220 D24 -0.00208 0.00007 0.00458 -0.00474 -0.00019 -0.00228 D25 -0.03419 -0.00005 0.00639 -0.00367 0.00269 -0.03150 D26 3.12545 -0.00001 0.00670 -0.00489 0.00176 3.12720 D27 0.01011 -0.00035 -0.01261 0.00855 -0.00404 0.00607 D28 3.11104 0.00040 0.00692 0.00648 0.01339 3.12443 D29 -3.12035 -0.00028 -0.01430 0.00868 -0.00560 -3.12595 D30 -0.01942 0.00046 0.00522 0.00661 0.01183 -0.00759 D31 -3.12774 -0.00010 -0.00834 0.00927 0.00095 -3.12679 D32 0.00031 -0.00018 -0.00630 0.00913 0.00282 0.00313 D33 2.99230 -0.00002 0.01357 -0.00235 0.01120 3.00350 D34 0.19165 -0.00019 -0.01774 -0.00325 -0.02099 0.17066 D35 -0.16731 -0.00005 0.01328 -0.00114 0.01214 -0.15517 D36 -2.96795 -0.00022 -0.01803 -0.00204 -0.02005 -2.98801 D37 -0.00499 0.00027 0.00671 -0.00116 0.00553 0.00054 D38 -3.12919 0.00030 0.00702 -0.00234 0.00464 -3.12455 D39 -0.00945 0.00021 0.00771 -0.00536 0.00232 -0.00714 D40 -3.10076 -0.00070 -0.01643 -0.00278 -0.01925 -3.12002 D41 0.02944 -0.00054 -0.00203 -0.01877 -0.02080 0.00864 D42 3.01855 -0.00050 -0.03446 0.02705 -0.00725 3.01130 D43 3.12893 0.00018 0.01817 -0.02090 -0.00275 3.12619 D44 -0.16514 0.00023 -0.01426 0.02492 0.01080 -0.15434 D45 -1.63305 -0.00027 0.00362 -0.00747 -0.00388 -1.63693 D46 2.64315 -0.00017 0.00514 -0.00627 -0.00114 2.64201 D47 0.44219 -0.00001 0.00810 -0.00711 0.00097 0.44316 D48 0.48079 0.00021 -0.00006 -0.00621 -0.00630 0.47450 D49 -1.52619 0.00031 0.00147 -0.00501 -0.00355 -1.52975 D50 2.55603 0.00047 0.00442 -0.00585 -0.00144 2.55458 D51 2.51483 -0.00007 0.00051 -0.00803 -0.00751 2.50732 D52 0.50784 0.00003 0.00204 -0.00683 -0.00477 0.50307 D53 -1.69312 0.00019 0.00500 -0.00767 -0.00266 -1.69578 D54 2.05378 -0.00004 0.01723 0.00028 0.01746 2.07124 D55 -0.10076 0.00002 0.01609 0.00176 0.01779 -0.08297 D56 -2.15435 -0.00048 0.00914 0.00626 0.01535 -2.13900 D57 -0.64284 0.00031 -0.01291 0.00782 -0.00505 -0.64790 D58 -2.78275 -0.00137 -0.03346 0.01325 -0.02021 -2.80296 D59 1.32334 -0.00024 -0.02882 0.01274 -0.01611 1.30723 D60 1.40392 0.00069 -0.01198 0.00627 -0.00568 1.39824 D61 -0.73598 -0.00099 -0.03253 0.01169 -0.02084 -0.75682 D62 -2.91308 0.00015 -0.02790 0.01118 -0.01674 -2.92982 D63 -2.72894 0.00024 -0.02064 0.00779 -0.01283 -2.74176 D64 1.41434 -0.00144 -0.04119 0.01322 -0.02798 1.38636 D65 -0.76276 -0.00030 -0.03656 0.01271 -0.02388 -0.78664 D66 -1.28620 0.00074 -0.00250 -0.01273 -0.01521 -1.30141 D67 3.06663 -0.00087 -0.00669 -0.01282 -0.01952 3.04711 D68 0.91987 0.00004 -0.00055 -0.01318 -0.01372 0.90616 D69 2.66882 -0.00088 0.01546 -0.00439 0.01112 2.67994 D70 0.61670 -0.00102 0.01897 -0.00636 0.01264 0.62934 D71 -1.48666 -0.00009 0.02934 -0.01004 0.01920 -1.46746 D72 -1.50412 -0.00074 0.02589 -0.01266 0.01326 -1.49086 D73 2.72695 -0.00088 0.02939 -0.01463 0.01479 2.74173 D74 0.62359 0.00005 0.03977 -0.01831 0.02134 0.64493 D75 0.69664 -0.00004 0.03019 -0.00763 0.02268 0.71932 D76 -1.35548 -0.00018 0.03369 -0.00960 0.02420 -1.33128 D77 2.82435 0.00075 0.04407 -0.01328 0.03075 2.85510 D78 3.07152 0.00079 -0.01500 0.02038 0.00529 3.07681 D79 1.07581 0.00088 -0.02190 0.02492 0.00310 1.07890 D80 -1.07901 -0.00027 -0.02328 0.01961 -0.00364 -1.08265 D81 -2.44494 0.00057 -0.02236 0.03084 0.00844 -2.43650 D82 0.88043 0.00028 0.01610 -0.02426 -0.00817 0.87227 D83 -0.40212 0.00104 -0.02855 0.03481 0.00627 -0.39585 D84 2.92326 0.00075 0.00991 -0.02030 -0.01033 2.91293 D85 1.71339 -0.00088 -0.04262 0.03874 -0.00392 1.70946 D86 -1.24443 -0.00117 -0.00416 -0.01637 -0.02052 -1.26495 D87 -0.32801 0.00049 -0.02283 0.00285 -0.01999 -0.34801 D88 -2.45234 -0.00157 -0.02540 0.00062 -0.02479 -2.47713 D89 1.74332 0.00037 -0.01825 0.00030 -0.01797 1.72535 D90 0.86267 0.00038 0.02209 -0.01933 0.00264 0.86531 D91 -3.09411 -0.00127 0.00996 -0.01490 -0.00485 -3.09896 D92 -1.02163 -0.00097 0.02975 -0.01859 0.01119 -1.01044 D93 -2.57370 -0.00167 -0.20777 0.00815 -0.19968 -2.77337 D94 1.43245 -0.00186 -0.20701 0.00217 -0.20475 1.22770 D95 -0.67306 -0.00440 -0.22496 0.00635 -0.21863 -0.89169 D96 0.54565 -0.00127 0.00519 0.00295 0.00811 0.55377 D97 -1.75277 0.00073 0.02130 -0.00042 0.02088 -1.73188 D98 2.70685 0.00003 0.02272 -0.00104 0.02170 2.72855 D99 1.38724 -0.00141 -0.19097 0.00724 -0.18363 1.20361 D100 -0.76474 -0.00074 -0.20616 0.01586 -0.19029 -0.95504 D101 -2.67653 -0.00013 -0.19761 0.02118 -0.17653 -2.85306 D102 2.95393 0.00020 -0.03244 0.05806 0.02560 2.97953 D103 0.63771 0.00198 -0.01800 0.05669 0.03872 0.67643 D104 -1.57134 0.00025 -0.03056 0.06031 0.02974 -1.54160 D105 -3.12796 -0.00057 0.01742 -0.02527 -0.00785 -3.13581 D106 1.24722 -0.00123 0.03393 -0.03080 0.00309 1.25031 D107 -0.98483 -0.00066 0.03374 -0.02732 0.00645 -0.97838 D108 1.29828 -0.00207 0.06158 -0.03091 0.03066 1.32894 D109 -0.95629 -0.00124 0.06142 -0.02919 0.03223 -0.92406 D110 -3.12373 -0.00212 0.04508 -0.02941 0.01568 -3.10805 D111 -2.73514 0.00032 0.09048 0.02279 0.11329 -2.62186 D112 -0.52270 0.00062 0.09312 0.02345 0.11655 -0.40614 D113 1.71278 0.00127 0.09114 0.02626 0.11739 1.83017 D114 2.69793 0.00324 -0.05067 0.08899 0.03831 2.73624 D115 -1.31563 0.00271 -0.06757 0.09890 0.03139 -1.28425 D116 0.79682 0.00175 -0.04716 0.08836 0.04115 0.83798 Item Value Threshold Converged? Maximum Force 0.008914 0.002500 NO RMS Force 0.001207 0.001667 YES Maximum Displacement 0.810584 0.010000 NO RMS Displacement 0.130203 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360720 0.000000 3 C 7.120069 4.533308 0.000000 4 C 2.668496 2.121967 6.090834 0.000000 5 C 2.307165 3.518202 7.357836 1.410630 0.000000 6 C 2.222730 2.204861 5.312903 1.397312 2.383079 7 C 6.521778 4.103510 1.519609 5.652496 6.952586 8 C 5.963606 4.703362 2.570130 5.764899 6.902476 9 C 4.432896 3.762958 3.254843 4.406729 5.446421 10 C 4.416219 2.550571 3.406601 3.637511 4.883723 11 N 3.539057 4.286101 8.348417 2.420106 1.352595 12 N 1.337846 4.435747 7.794074 2.376648 1.347843 13 N 1.338831 3.523976 5.904445 2.443871 2.816347 14 N 4.030551 1.311427 5.694147 1.383324 2.558126 15 N 3.563299 1.386790 4.179437 2.206590 3.523794 16 O 6.440763 5.428224 3.746975 6.441695 7.546075 17 O 3.993368 4.633260 4.581734 4.755772 5.535757 18 O 11.933840 9.976173 6.914477 10.980119 11.819728 19 O 10.885864 9.315942 5.599732 10.317824 11.218826 20 O 9.643076 5.786533 3.872981 7.688233 8.967785 21 O 12.324140 9.402403 5.431963 11.076176 12.290042 22 O 13.059058 10.812290 6.952270 12.121503 13.140946 23 O 8.325835 5.358741 3.098642 6.780138 7.888186 24 O 10.355714 8.143713 3.774669 9.562018 10.703952 25 O 5.688849 2.763990 2.422832 4.457805 5.818834 26 O 7.972888 4.657492 1.449591 6.500280 7.833003 27 O 10.859838 8.328378 4.819571 9.689811 10.746732 28 O 10.139850 6.971838 3.332249 8.710766 9.963777 29 P 11.746411 9.660843 6.042094 10.842575 11.804365 30 P 8.820190 5.458415 2.631574 7.196482 8.445823 31 P 10.811023 8.112348 4.086655 9.669822 10.845967 32 H 1.087367 5.394528 7.784482 3.755593 3.270329 33 H 5.419397 1.079704 4.154147 3.177244 4.551733 34 H 7.865783 5.602401 1.096834 7.066373 8.287361 35 H 6.479908 4.162898 1.093861 5.486345 6.668858 36 H 7.422115 4.806129 2.144596 6.492890 7.826774 37 H 6.476538 5.520503 2.659743 6.471300 7.534093 38 H 4.344169 3.703974 3.037345 4.228574 5.211426 39 H 4.601122 3.111522 4.246276 4.037650 5.201930 40 H 3.834240 5.265341 9.203667 3.316244 2.036931 41 H 4.348612 4.097625 8.255967 2.628813 2.048179 42 H 7.398916 6.189185 3.879438 7.338499 8.476413 43 H 3.018230 4.348114 5.138224 4.067003 4.690684 44 H 11.146811 9.331796 6.577360 10.216728 10.997884 45 H 10.570409 8.942484 4.951386 10.034769 11.002852 46 H 9.351147 5.387705 4.295795 7.231810 8.465802 47 H 12.923706 10.183970 6.157528 11.774657 12.944974 6 7 8 9 10 6 C 0.000000 7 C 4.696229 0.000000 8 C 4.553650 1.549584 0.000000 9 C 3.122971 2.394041 1.537429 0.000000 10 C 2.547201 2.341401 2.369448 1.545055 0.000000 11 N 3.647454 8.043260 8.132888 6.715635 6.051804 12 N 2.680129 7.309139 6.968274 5.440786 5.183580 13 N 1.344313 5.213238 4.657867 3.134713 3.109221 14 N 2.295457 5.367121 5.849467 4.727112 3.664081 15 N 1.379613 3.501109 3.682469 2.524599 1.466011 16 O 5.169822 2.447668 1.413531 2.388882 2.915768 17 O 3.362990 3.647722 2.432890 1.391860 2.487706 18 O 10.686889 8.418294 8.978466 9.359433 9.874471 19 O 9.721763 6.973537 7.235917 7.812010 8.599433 20 O 7.562846 4.828497 6.285133 6.729385 6.189699 21 O 10.559948 6.681505 7.602617 8.589531 8.809979 22 O 11.628506 8.365551 8.957931 9.736514 10.273477 23 O 6.569943 4.474181 5.515057 5.685481 5.625282 24 O 8.829279 5.018487 5.536457 6.519263 7.098032 25 O 3.647031 1.439951 2.392117 2.366576 1.415316 26 O 5.967481 2.397457 3.808449 4.428717 4.142820 27 O 9.293776 6.316735 7.109467 7.710735 8.049109 28 O 8.258626 4.624631 5.778619 6.579294 6.577878 29 P 10.387697 7.510678 8.062803 8.670676 9.229387 30 P 6.876463 3.905190 5.187643 5.665270 5.450275 31 P 9.121558 5.453990 6.299746 7.173006 7.483243 32 H 3.210330 7.157356 6.395531 4.904273 5.132892 33 H 3.228249 3.810868 4.738993 4.123260 2.823207 34 H 6.207521 2.161195 2.811435 3.796987 4.252261 35 H 4.779716 2.173527 2.871129 3.072816 3.349994 36 H 5.563021 1.096630 2.181768 3.289993 3.078387 37 H 5.263106 2.215819 1.099085 2.191143 3.337930 38 H 3.091023 2.712683 2.147691 1.104395 2.148948 39 H 2.942568 2.939387 2.796304 2.170875 1.097661 40 H 4.418627 8.917845 8.911835 7.450325 6.904658 41 H 4.000868 8.041730 8.320429 6.991415 6.192390 42 H 6.094708 2.724280 1.948057 3.236132 3.750657 43 H 2.695569 4.284004 3.269051 1.921725 2.660485 44 H 9.969979 8.067240 8.590313 8.826957 9.338756 45 H 9.342490 6.259191 6.492390 7.206325 8.016294 46 H 7.275061 5.175251 6.622565 6.857491 6.191291 47 H 11.246774 7.444956 8.254697 9.230929 9.561142 11 12 13 14 15 11 N 0.000000 12 N 2.323775 0.000000 13 N 4.168001 2.410974 0.000000 14 N 3.071513 3.718427 3.589504 0.000000 15 N 4.626334 4.037926 2.455144 2.262344 0.000000 16 O 8.807915 7.525567 5.141987 6.579759 4.357319 17 O 6.877658 5.206483 2.816283 5.398612 3.259448 18 O 12.389837 12.267149 11.178025 10.561078 10.020390 19 O 12.030582 11.472495 10.009525 10.086413 9.036404 20 O 9.494721 9.864063 8.607463 6.664847 6.361856 21 O 13.044024 12.859326 11.208801 10.404815 9.442968 22 O 13.860010 13.572082 12.106226 11.642030 10.752230 23 O 8.500328 8.592852 7.405994 6.092582 5.645799 24 O 11.625831 11.052956 9.242370 9.176627 7.848792 25 O 6.846700 6.322753 4.418906 4.060687 2.317129 26 O 8.666814 8.477151 6.791939 5.802779 4.714352 27 O 11.424988 11.284151 9.906951 9.130718 8.387042 28 O 10.702888 10.609236 9.022651 7.981826 7.101167 29 P 12.506621 12.219783 10.852944 10.418986 9.594809 30 P 9.123994 9.177494 7.758503 6.402424 5.738770 31 P 11.638191 11.360999 9.722233 9.093865 8.071281 32 H 4.380417 2.057670 2.059483 5.116911 4.482479 33 H 5.201425 5.512322 4.506195 2.130764 2.144953 34 H 9.314741 8.625558 6.650399 6.749836 5.145813 35 H 7.633916 7.090374 5.359174 5.178082 3.811575 36 H 8.893735 8.214581 6.095781 6.109962 4.312348 37 H 8.768555 7.517071 5.240547 6.611928 4.509280 38 H 6.427065 5.244847 3.171221 4.547336 2.620467 39 H 6.373704 5.418342 3.334072 4.136793 2.099866 40 H 1.009284 2.504208 4.711138 4.070164 5.509803 41 H 1.008857 3.234241 4.771023 2.794701 4.730577 42 H 9.723696 8.481810 6.099471 7.391189 5.208094 43 H 6.042245 4.258845 1.901758 4.902144 2.976379 44 H 11.541078 11.435804 10.451753 9.842029 9.382473 45 H 11.889000 11.237494 9.612613 9.808662 8.588299 46 H 8.880077 9.446770 8.400158 6.125972 6.141782 47 H 13.699477 13.470505 11.838744 11.154392 10.184024 16 17 18 19 20 16 O 0.000000 17 O 2.684015 0.000000 18 O 10.250243 10.420950 0.000000 19 O 8.406393 8.740687 2.522334 0.000000 20 O 7.229161 8.120613 6.565013 6.571498 0.000000 21 O 8.480391 9.803125 4.606785 4.178270 4.568129 22 O 10.017303 10.813137 2.594271 2.654891 6.637473 23 O 6.794771 7.004191 4.855023 4.729376 2.643770 24 O 6.504097 7.590415 4.538895 2.813339 4.966179 25 O 3.094539 3.607974 9.109147 7.939391 4.889745 26 O 4.791569 5.800842 6.844730 5.952874 2.497816 27 O 8.292289 8.910926 2.549511 2.550005 4.349782 28 O 6.767521 7.896403 5.095330 4.553080 2.440854 29 P 9.237008 9.743229 1.588535 1.599685 6.008897 30 P 6.291663 7.040621 5.612558 5.231544 1.598501 31 P 7.316333 8.382023 4.056961 3.221815 3.970682 32 H 6.776336 4.187319 12.474177 11.303781 10.541408 33 H 5.458399 5.178987 9.659269 9.080364 4.893754 34 H 3.898029 4.984941 6.504199 4.907609 4.324804 35 H 4.223631 4.386335 6.550326 5.360066 4.145152 36 H 2.520657 4.391977 8.884445 7.414104 4.864781 37 H 2.084940 2.879810 8.373957 6.448168 6.521343 38 H 3.318819 2.083533 8.513524 7.074600 6.421556 39 H 2.787429 2.621980 10.901520 9.549115 6.939602 40 H 9.580703 7.492220 12.981291 12.648072 10.414928 41 H 9.050465 7.333727 12.127563 11.933873 8.990226 42 H 0.969463 3.581002 10.196699 8.262891 7.260352 43 H 3.592142 0.986156 10.765920 9.229256 8.466300 44 H 9.914924 9.867522 0.973456 2.662656 6.402291 45 H 7.595204 8.133859 3.364024 0.988503 6.262324 46 H 7.602295 8.238790 6.892534 7.094605 0.972648 47 H 9.154851 10.398762 4.213105 3.870843 5.446653 21 22 23 24 25 21 O 0.000000 22 O 2.942069 0.000000 23 O 4.686662 5.661668 0.000000 24 O 2.650508 3.546510 4.016564 0.000000 25 O 7.629087 9.333466 4.688075 6.178538 0.000000 26 O 4.884835 6.803856 2.620646 3.969730 2.851980 27 O 2.554046 2.566281 3.099210 2.558598 7.077155 28 O 2.456934 4.581523 2.635016 2.612315 5.350351 29 P 3.304036 1.479173 4.546989 3.105956 8.383526 30 P 4.052554 5.777890 1.473551 3.689402 4.252866 31 P 1.590115 3.128848 3.401071 1.487097 6.399439 32 H 12.971916 13.586393 9.115558 10.869151 6.463381 33 H 8.729575 10.346485 4.876516 7.709871 2.481649 34 H 4.828644 6.260247 3.463045 2.878416 3.374429 35 H 5.853008 6.982568 2.698529 4.085876 2.665182 36 H 6.557415 8.537796 5.026178 5.135812 2.060756 37 H 7.193529 8.292226 5.463901 4.899999 3.302625 38 H 8.215260 9.112053 5.000388 6.106193 2.721605 39 H 9.574654 11.176206 6.630718 7.895068 2.082974 40 H 13.872535 14.553387 9.299023 12.396177 7.765153 41 H 12.731392 13.615131 8.148124 11.497571 6.799087 42 H 8.093655 9.720972 6.976724 6.177084 3.649908 43 H 10.432827 11.361874 7.264653 8.258713 3.961013 44 H 5.106294 3.435812 4.406902 4.702260 8.659240 45 H 3.816854 2.953044 4.590059 1.977923 7.329436 46 H 5.417380 7.271884 2.744163 5.738251 4.979104 47 H 0.985683 2.149541 5.291692 2.933387 8.437709 26 27 28 29 30 26 O 0.000000 27 O 4.535777 0.000000 28 O 2.521868 2.559763 0.000000 29 P 6.009522 1.659298 4.091662 0.000000 30 P 1.598422 3.347767 1.642013 4.953221 0.000000 31 P 3.761734 1.631287 1.597770 2.760083 2.968929 32 H 8.752958 11.492904 10.871894 12.274444 9.629209 33 H 3.976976 7.845294 6.276161 9.279767 4.765601 34 H 2.077615 4.401612 3.110334 5.454280 2.964266 35 H 2.083320 4.741152 3.746504 5.888641 2.789021 36 H 2.578514 6.616236 4.633858 7.847659 4.159623 37 H 4.048001 6.640654 5.615605 7.412432 5.241301 38 H 4.247814 7.048088 6.214014 7.950512 5.235555 39 H 4.912100 9.000707 7.378943 10.191080 6.322567 40 H 9.579358 12.159945 11.567196 13.169055 10.000166 41 H 8.409413 11.134964 10.374036 12.283604 8.759019 42 H 4.847462 8.164610 6.581810 9.066842 6.335339 43 H 6.281356 9.368866 8.434253 10.215011 7.434940 44 H 6.581449 2.733783 5.141368 2.172892 5.376825 45 H 5.381800 2.619979 4.096743 2.139037 4.868890 46 H 2.998074 4.893383 3.297122 6.535093 2.146131 47 H 5.736394 2.661728 3.320266 2.884779 4.855575 31 32 33 34 35 31 P 0.000000 32 H 11.438161 0.000000 33 H 7.543793 6.436511 0.000000 34 H 3.489244 8.434470 5.249620 0.000000 35 H 4.373029 7.151181 3.961426 1.789177 0.000000 36 H 5.529941 8.049361 4.355828 2.515333 3.065375 37 H 5.858519 6.810047 5.568056 2.506533 2.879343 38 H 6.716574 4.852276 4.105845 3.584807 2.503906 39 H 8.319171 5.240762 3.375526 5.017355 4.353069 40 H 12.441324 4.484283 6.197464 10.136974 8.443451 41 H 11.382883 5.267016 4.872444 9.261440 7.560603 42 H 7.046881 7.720026 6.097384 3.807956 4.532888 43 H 8.970861 3.214544 5.069209 5.657636 4.787282 44 H 4.292262 11.687104 9.085831 6.275184 6.077907 45 H 2.757597 10.983360 8.682422 4.146001 4.852547 46 H 4.755632 10.297591 4.495460 4.909354 4.385071 47 H 2.125780 13.530741 9.558664 5.477796 6.495770 36 37 38 39 40 36 H 0.000000 37 H 2.800551 0.000000 38 H 3.765680 2.407439 0.000000 39 H 3.377848 3.853058 3.045872 0.000000 40 H 9.796870 9.497619 7.129609 7.210355 0.000000 41 H 8.854944 8.978578 6.670679 6.570276 1.743712 42 H 2.478373 2.286319 4.049407 3.644663 10.511746 43 H 5.099297 3.742140 2.330813 2.803286 6.602554 44 H 8.635142 8.020350 7.921070 10.393404 12.102589 45 H 6.629357 5.681509 6.566834 8.913650 12.546815 46 H 5.328259 6.938836 6.501625 6.958588 9.793590 47 H 7.371054 7.745617 8.801333 10.352644 14.495366 41 42 43 44 45 41 H 0.000000 42 H 9.929436 0.000000 43 H 6.574244 4.520420 0.000000 44 H 11.292616 9.950063 10.142581 0.000000 45 H 11.818352 7.389687 8.699104 3.493824 0.000000 46 H 8.307232 7.743876 8.475759 6.627348 6.868850 47 H 13.405527 8.753197 11.030235 4.860903 3.637853 46 47 46 H 0.000000 47 H 6.249863 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.262194 -0.628120 -1.939136 2 6 0 3.691289 -0.674687 1.582817 3 6 0 -0.228063 1.225867 0.326847 4 6 0 5.223087 -1.491113 0.362248 5 6 0 6.239370 -2.230021 -0.278893 6 6 0 4.820422 -0.315432 -0.276593 7 6 0 0.931001 2.182032 0.553856 8 6 0 1.512868 2.777943 -0.752870 9 6 0 2.661373 1.801975 -1.056363 10 6 0 3.166412 1.509126 0.374151 11 7 0 6.737824 -3.374698 0.241463 12 7 0 6.746240 -1.771320 -1.440512 13 7 0 5.305864 0.162094 -1.435685 14 7 0 4.507091 -1.699979 1.527285 15 7 0 3.820233 0.204951 0.518488 16 8 0 2.072805 4.056486 -0.529557 17 8 0 3.599637 2.348059 -1.927411 18 8 0 -5.476379 -2.769528 -1.747279 19 8 0 -4.599371 -0.589921 -2.665071 20 8 0 -1.835674 -0.670673 3.296476 21 8 0 -5.582177 0.814196 1.145504 22 8 0 -6.772361 -0.605805 -1.139847 23 8 0 -1.541676 -1.537555 0.816235 24 8 0 -3.836097 1.349510 -0.775390 25 8 0 2.016679 1.490548 1.199311 26 8 0 -0.721112 0.815618 1.626813 27 8 0 -4.442820 -1.059643 -0.163595 28 8 0 -3.202086 0.368110 1.561075 29 15 0 -5.460441 -1.206176 -1.465996 30 15 0 -1.758232 -0.396811 1.723515 31 15 0 -4.244902 0.474234 0.355197 32 1 0 6.698692 -0.301832 -2.880079 33 1 0 2.963948 -0.488574 2.358766 34 1 0 -1.039569 1.731388 -0.210694 35 1 0 0.086182 0.340960 -0.234154 36 1 0 0.603274 2.990087 1.218866 37 1 0 0.777548 2.796438 -1.569540 38 1 0 2.214441 0.868984 -1.442976 39 1 0 3.865361 2.298064 0.680589 40 1 0 7.374719 -3.920702 -0.319694 41 1 0 6.282688 -3.801103 1.034446 42 1 0 1.347376 4.690757 -0.423196 43 1 0 4.322115 1.682705 -2.015912 44 1 0 -4.596298 -3.146903 -1.922390 45 1 0 -4.257621 0.297964 -2.396731 46 1 0 -1.270552 -1.422434 3.544544 47 1 0 -6.354101 0.647545 0.555647 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2157382 0.0498350 0.0480078 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3983.0852860898 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66741051 A.U. after 13 cycles Convg = 0.4277D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003145938 RMS 0.000625179 Step number 25 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.95D-01 RLast= 5.50D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00264 0.00337 0.00502 0.00579 0.00623 Eigenvalues --- 0.00966 0.01328 0.01864 0.01904 0.02110 Eigenvalues --- 0.02187 0.02239 0.02334 0.02366 0.02481 Eigenvalues --- 0.02506 0.02632 0.02875 0.03167 0.03207 Eigenvalues --- 0.03553 0.04228 0.04385 0.04796 0.05090 Eigenvalues --- 0.05164 0.05312 0.05325 0.05452 0.05481 Eigenvalues --- 0.05499 0.05544 0.05649 0.05677 0.05688 Eigenvalues --- 0.05986 0.06122 0.06177 0.06560 0.07318 Eigenvalues --- 0.07777 0.09400 0.10397 0.11637 0.13210 Eigenvalues --- 0.13650 0.13781 0.13826 0.14615 0.14630 Eigenvalues --- 0.15176 0.15208 0.15545 0.15887 0.15946 Eigenvalues --- 0.15991 0.16000 0.16001 0.16004 0.16025 Eigenvalues --- 0.16084 0.16254 0.16401 0.16728 0.17367 Eigenvalues --- 0.17862 0.18472 0.18951 0.20456 0.21125 Eigenvalues --- 0.21609 0.21777 0.22178 0.22409 0.23016 Eigenvalues --- 0.23520 0.23683 0.23907 0.24781 0.24899 Eigenvalues --- 0.25006 0.25042 0.25099 0.25886 0.26254 Eigenvalues --- 0.27596 0.28342 0.29384 0.30544 0.33907 Eigenvalues --- 0.34047 0.34183 0.34205 0.34245 0.34300 Eigenvalues --- 0.37526 0.38943 0.39413 0.39906 0.41351 Eigenvalues --- 0.42650 0.43294 0.44013 0.44320 0.46594 Eigenvalues --- 0.48050 0.50288 0.51089 0.51159 0.51696 Eigenvalues --- 0.52066 0.53227 0.54200 0.55240 0.56299 Eigenvalues --- 0.59218 0.61321 0.62207 0.64606 0.73055 Eigenvalues --- 0.76820 0.77027 0.77563 0.79417 0.92144 Eigenvalues --- 0.92815 0.94497 0.95961 0.96613 0.98570 Eigenvalues --- 0.98916 0.99303 0.99555 0.99878 1.00981 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.38755 0.04140 -0.24334 -0.31489 0.02792 DIIS coeff's: 0.10134 Cosine: 0.898 > 0.620 Length: 1.117 GDIIS step was calculated using 6 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.18151823 RMS(Int)= 0.01538770 Iteration 2 RMS(Cart)= 0.07778585 RMS(Int)= 0.00247299 Iteration 3 RMS(Cart)= 0.00425069 RMS(Int)= 0.00011485 Iteration 4 RMS(Cart)= 0.00000897 RMS(Int)= 0.00011481 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011481 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52816 -0.00016 0.00066 -0.00018 0.00047 2.52863 R2 2.53002 0.00030 -0.00005 -0.00039 -0.00043 2.52959 R3 2.05483 0.00010 -0.00046 0.00013 -0.00034 2.05449 R4 2.47824 0.00020 0.00146 0.00015 0.00158 2.47981 R5 2.62065 -0.00061 -0.00245 -0.00176 -0.00407 2.61658 R6 2.04034 0.00005 -0.00050 0.00036 -0.00014 2.04020 R7 2.87165 0.00046 0.00005 0.00090 0.00095 2.87259 R8 2.73933 0.00089 -0.00186 0.00080 -0.00106 2.73827 R9 2.07272 -0.00008 -0.00020 -0.00103 -0.00123 2.07148 R10 2.06710 -0.00013 0.00028 0.00056 0.00084 2.06793 R11 2.66570 0.00022 0.00019 -0.00035 -0.00016 2.66554 R12 2.64054 0.00027 0.00047 0.00146 0.00187 2.64241 R13 2.61410 -0.00070 -0.00087 -0.00186 -0.00290 2.61121 R14 2.55603 -0.00006 -0.00048 0.00019 -0.00029 2.55575 R15 2.54706 0.00011 0.00004 0.00003 0.00005 2.54711 R16 2.54038 0.00113 -0.00036 0.00176 0.00141 2.54180 R17 2.60709 0.00025 -0.00182 -0.00008 -0.00176 2.60533 R18 2.92829 -0.00077 0.00396 0.00034 0.00432 2.93261 R19 2.72111 0.00077 -0.00290 0.00019 -0.00269 2.71842 R20 2.07233 -0.00017 0.00021 -0.00047 -0.00025 2.07208 R21 2.90532 -0.00004 -0.00009 -0.00351 -0.00359 2.90173 R22 2.67119 0.00090 -0.00359 -0.00016 -0.00375 2.66744 R23 2.07697 -0.00010 -0.00018 -0.00091 -0.00109 2.07588 R24 2.91973 0.00062 -0.00217 -0.00402 -0.00622 2.91351 R25 2.63023 -0.00178 0.00205 -0.00047 0.00158 2.63181 R26 2.08700 0.00010 -0.00095 0.00009 -0.00086 2.08615 R27 2.77036 0.00030 0.00150 -0.00139 0.00012 2.77048 R28 2.67456 0.00012 -0.00132 0.00297 0.00164 2.67620 R29 2.07428 -0.00013 -0.00037 0.00031 -0.00007 2.07421 R30 1.90727 -0.00017 -0.00034 -0.00015 -0.00048 1.90679 R31 1.90646 -0.00015 -0.00045 0.00001 -0.00044 1.90602 R32 1.83202 0.00004 -0.00046 -0.00076 -0.00121 1.83081 R33 1.86356 -0.00017 -0.00127 0.00050 -0.00077 1.86279 R34 3.00190 -0.00084 0.00174 0.00155 0.00328 3.00518 R35 1.83957 -0.00044 -0.00048 -0.00110 -0.00158 1.83799 R36 3.02297 -0.00196 -0.00183 -0.00780 -0.00963 3.01333 R37 1.86800 -0.00075 0.00365 0.00776 0.01141 1.87941 R38 3.02073 -0.00038 -0.00045 -0.00116 -0.00161 3.01912 R39 1.83804 -0.00051 -0.00080 -0.00084 -0.00163 1.83640 R40 3.00488 -0.00091 0.00111 -0.00321 -0.00209 3.00279 R41 1.86267 -0.00043 0.00265 0.00726 0.00991 1.87258 R42 2.79523 0.00020 0.00101 0.00273 0.00375 2.79898 R43 2.78461 -0.00023 -0.00015 -0.00070 -0.00085 2.78376 R44 2.81021 0.00039 0.00136 0.00382 0.00518 2.81538 R45 3.02058 -0.00127 -0.00075 -0.00524 -0.00599 3.01459 R46 3.13562 0.00034 0.00165 0.00732 0.00896 3.14458 R47 3.08269 0.00026 0.00160 0.00543 0.00703 3.08971 R48 3.10295 0.00087 -0.00061 0.00693 0.00631 3.10927 R49 3.01935 -0.00267 -0.00554 -0.00500 -0.01054 3.00881 A1 2.24291 -0.00024 0.00100 0.00053 0.00149 2.24440 A2 2.01938 0.00002 -0.00072 -0.00049 -0.00126 2.01812 A3 2.02087 0.00022 -0.00014 -0.00002 -0.00021 2.02066 A4 1.98839 0.00015 -0.00049 0.00087 0.00054 1.98894 A5 2.19476 -0.00003 -0.00023 -0.00147 -0.00185 2.19291 A6 2.10002 -0.00012 0.00089 0.00055 0.00130 2.10132 A7 1.87920 -0.00011 0.00013 0.00012 0.00024 1.87944 A8 1.92573 0.00016 -0.00034 0.00478 0.00444 1.93018 A9 1.94606 0.00022 -0.00055 -0.00099 -0.00155 1.94451 A10 1.89472 0.00004 0.00067 0.00117 0.00183 1.89655 A11 1.90571 -0.00014 0.00123 -0.00445 -0.00323 1.90248 A12 1.91140 -0.00018 -0.00105 -0.00066 -0.00171 1.90969 A13 2.02700 0.00001 0.00002 0.00153 0.00159 2.02859 A14 2.31392 0.00013 -0.00033 -0.00258 -0.00289 2.31103 A15 1.94221 -0.00014 0.00031 0.00095 0.00114 1.94335 A16 2.13405 -0.00016 0.00020 -0.00108 -0.00088 2.13317 A17 2.07645 0.00031 -0.00033 0.00070 0.00035 2.07680 A18 2.07257 -0.00015 0.00015 0.00044 0.00059 2.07316 A19 2.20064 -0.00057 0.00076 -0.00346 -0.00279 2.19785 A20 1.83672 0.00004 -0.00078 -0.00122 -0.00187 1.83485 A21 2.24556 0.00053 -0.00004 0.00501 0.00482 2.25038 A22 1.98494 -0.00010 -0.00212 0.00283 0.00065 1.98559 A23 1.91759 0.00046 0.00484 0.00073 0.00553 1.92312 A24 1.90317 -0.00041 0.00086 0.00001 0.00088 1.90404 A25 1.85413 -0.00021 -0.00121 -0.00338 -0.00447 1.84965 A26 1.91795 0.00044 -0.00085 0.00006 -0.00079 1.91716 A27 1.88320 -0.00017 -0.00148 -0.00047 -0.00203 1.88117 A28 1.77507 0.00039 -0.00035 0.00117 0.00089 1.77596 A29 1.94267 -0.00020 -0.00125 -0.00244 -0.00370 1.93897 A30 1.96259 -0.00008 -0.00047 0.00326 0.00275 1.96534 A31 1.88541 -0.00009 -0.00029 -0.00393 -0.00424 1.88117 A32 1.94313 -0.00005 0.00080 0.00031 0.00105 1.94418 A33 1.94678 0.00006 0.00141 0.00129 0.00272 1.94950 A34 1.75355 0.00005 0.00305 -0.00326 -0.00021 1.75334 A35 1.95849 0.00030 -0.00380 0.00196 -0.00186 1.95663 A36 1.87871 -0.00001 0.00296 -0.00242 0.00047 1.87919 A37 2.01910 -0.00011 -0.00470 0.00286 -0.00187 2.01723 A38 1.87159 0.00006 0.00317 -0.00081 0.00231 1.87390 A39 1.96619 -0.00027 0.00031 0.00088 0.00122 1.96741 A40 1.98838 0.00021 -0.00153 0.00408 0.00250 1.99088 A41 1.85121 -0.00032 0.00412 -0.00271 0.00148 1.85269 A42 1.90751 0.00041 -0.00357 0.00126 -0.00239 1.90512 A43 1.86839 0.00042 0.00149 0.00123 0.00269 1.87108 A44 1.90491 -0.00034 -0.00182 0.00022 -0.00167 1.90323 A45 1.94330 -0.00038 0.00181 -0.00438 -0.00254 1.94075 A46 2.06744 0.00007 -0.00020 0.00064 0.00054 2.06798 A47 2.08728 -0.00007 -0.00036 -0.00006 -0.00032 2.08696 A48 2.08640 0.00001 -0.00014 0.00047 0.00044 2.08683 A49 2.06685 0.00009 -0.00029 -0.00109 -0.00140 2.06545 A50 1.95251 0.00041 -0.00110 0.00181 0.00075 1.95325 A51 1.81275 0.00013 -0.00047 -0.00080 -0.00139 1.81136 A52 1.84466 -0.00018 0.00168 0.00031 0.00150 1.84617 A53 2.21226 -0.00044 0.00369 -0.00912 -0.00651 2.20576 A54 2.21698 0.00064 0.00025 0.01149 0.01071 2.22769 A55 1.88882 0.00004 0.00214 -0.00080 0.00134 1.89016 A56 1.86013 -0.00193 -0.00082 -0.00373 -0.00455 1.85559 A57 1.98701 -0.00115 0.00298 -0.00266 0.00032 1.98733 A58 1.90566 -0.00028 0.00731 0.01719 0.02451 1.93016 A59 1.93396 0.00006 0.00140 0.00113 0.00253 1.93650 A60 1.90185 -0.00026 0.00216 0.00240 0.00456 1.90641 A61 1.92287 0.00022 0.00230 -0.00099 0.00150 1.92437 A62 2.08244 -0.00067 0.00042 -0.00342 -0.00300 2.07944 A63 1.99004 -0.00081 -0.00358 -0.02895 -0.03253 1.95750 A64 2.31789 -0.00304 -0.00708 -0.03532 -0.04240 2.27549 A65 1.82534 -0.00195 0.00131 0.00792 0.00924 1.83458 A66 2.01484 0.00099 0.00181 -0.00740 -0.00559 2.00924 A67 1.80498 0.00021 -0.00257 0.00309 0.00050 1.80548 A68 2.07868 -0.00004 -0.00120 0.00176 0.00061 2.07928 A69 1.79693 0.00123 0.00248 -0.00682 -0.00427 1.79265 A70 1.91243 -0.00035 -0.00204 0.00168 -0.00041 1.91202 A71 2.07186 0.00005 0.00187 -0.00035 0.00153 2.07339 A72 1.79355 -0.00008 -0.00137 -0.00727 -0.00864 1.78491 A73 1.70576 -0.00008 0.00096 0.00326 0.00423 1.70999 A74 2.04272 -0.00011 0.00281 0.00728 0.01009 2.05281 A75 2.01412 0.00006 -0.00531 -0.00407 -0.00937 2.00475 A76 1.78360 0.00018 0.00088 0.00034 0.00124 1.78484 A77 2.07512 -0.00098 0.00112 -0.00498 -0.00383 2.07129 A78 1.83077 -0.00015 0.00455 -0.01398 -0.00933 1.82144 A79 1.75990 -0.00122 0.00099 -0.00050 0.00047 1.76038 A80 1.92304 0.00133 -0.00455 0.00382 -0.00080 1.92224 A81 2.01913 0.00025 0.00457 0.00339 0.00790 2.02703 A82 1.83046 0.00080 -0.00732 0.01265 0.00527 1.83573 D1 -0.00222 0.00004 0.00665 -0.00125 0.00540 0.00318 D2 -3.13618 -0.00014 -0.00241 -0.00275 -0.00515 -3.14134 D3 0.00521 -0.00009 -0.00381 -0.00291 -0.00671 -0.00150 D4 3.13916 0.00008 0.00526 -0.00142 0.00385 -3.14017 D5 0.00273 0.00060 -0.01028 0.01467 0.00443 0.00716 D6 3.13776 0.00009 -0.00025 0.00500 0.00486 -3.14056 D7 -0.00748 -0.00057 0.01195 -0.00310 0.00886 0.00137 D8 -3.01064 -0.00069 -0.02039 -0.02412 -0.04423 -3.05487 D9 3.14028 -0.00010 0.00254 0.00600 0.00846 -3.13445 D10 0.13712 -0.00021 -0.02981 -0.01501 -0.04463 0.09250 D11 -3.08049 -0.00017 -0.00128 -0.02540 -0.02665 -3.10714 D12 1.12719 -0.00016 -0.00177 -0.02347 -0.02526 1.10192 D13 -0.93343 0.00002 -0.00322 -0.02334 -0.02657 -0.96000 D14 -1.01549 -0.00010 -0.00059 -0.02123 -0.02179 -1.03728 D15 -3.09101 -0.00009 -0.00107 -0.01930 -0.02040 -3.11140 D16 1.13156 0.00010 -0.00253 -0.01917 -0.02170 1.10986 D17 1.11262 -0.00006 -0.00254 -0.01943 -0.02194 1.09068 D18 -0.96290 -0.00005 -0.00303 -0.01749 -0.02055 -0.98344 D19 -3.02352 0.00014 -0.00448 -0.01736 -0.02185 -3.04536 D20 -2.94325 -0.00018 -0.00014 -0.04182 -0.04196 -2.98521 D21 1.25509 -0.00033 -0.00018 -0.04825 -0.04843 1.20667 D22 -0.82774 -0.00006 -0.00002 -0.04555 -0.04556 -0.87331 D23 3.12220 0.00002 -0.00298 0.00380 0.00082 3.12302 D24 -0.00228 -0.00000 -0.00411 -0.00076 -0.00488 -0.00715 D25 -0.03150 -0.00010 -0.00319 -0.00813 -0.01134 -0.04284 D26 3.12720 -0.00012 -0.00432 -0.01269 -0.01703 3.11017 D27 0.00607 -0.00007 0.00732 -0.00396 0.00340 0.00947 D28 3.12443 -0.00002 0.00209 0.01012 0.01217 3.13659 D29 -3.12595 0.00002 0.00749 0.00549 0.01306 -3.11289 D30 -0.00759 0.00008 0.00225 0.01957 0.02183 0.01424 D31 -3.12679 -0.00029 0.00493 -0.00954 -0.00463 -3.13142 D32 0.00313 -0.00041 0.00473 -0.02103 -0.01633 -0.01320 D33 3.00350 -0.00001 -0.00252 -0.00222 -0.00475 2.99875 D34 0.17066 -0.00006 -0.00116 -0.00604 -0.00719 0.16348 D35 -0.15517 0.00001 -0.00140 0.00234 0.00093 -0.15424 D36 -2.98801 -0.00003 -0.00004 -0.00148 -0.00151 -2.98951 D37 0.00054 0.00002 -0.00204 0.00310 0.00105 0.00159 D38 -3.12455 -0.00001 -0.00313 -0.00129 -0.00443 -3.12897 D39 -0.00714 0.00011 -0.00355 0.00555 0.00196 -0.00518 D40 -3.12002 0.00006 0.00290 -0.01173 -0.00880 -3.12882 D41 0.00864 0.00027 -0.00792 -0.00991 -0.01784 -0.00920 D42 3.01130 0.00028 0.02507 0.00901 0.03432 3.04562 D43 3.12619 0.00031 -0.01332 0.00450 -0.00885 3.11734 D44 -0.15434 0.00031 0.01967 0.02343 0.04331 -0.11103 D45 -1.63693 -0.00026 0.00218 0.00033 0.00252 -1.63440 D46 2.64201 -0.00027 0.00320 0.00522 0.00842 2.65044 D47 0.44316 -0.00013 0.00267 0.00290 0.00559 0.44874 D48 0.47450 0.00011 0.00611 0.00063 0.00674 0.48124 D49 -1.52975 0.00009 0.00714 0.00552 0.01264 -1.51711 D50 2.55458 0.00024 0.00661 0.00319 0.00980 2.56438 D51 2.50732 0.00002 0.00323 -0.00175 0.00152 2.50884 D52 0.50307 0.00000 0.00425 0.00315 0.00742 0.51049 D53 -1.69578 0.00015 0.00373 0.00082 0.00458 -1.69120 D54 2.07124 -0.00017 -0.01869 0.01086 -0.00780 2.06343 D55 -0.08297 -0.00018 -0.01820 0.00910 -0.00903 -0.09200 D56 -2.13900 -0.00050 -0.01585 0.01101 -0.00481 -2.14381 D57 -0.64790 -0.00005 0.00648 -0.00949 -0.00306 -0.65096 D58 -2.80296 -0.00009 0.01206 -0.01185 0.00019 -2.80277 D59 1.30723 0.00004 0.01209 -0.01254 -0.00045 1.30677 D60 1.39824 -0.00012 0.00480 -0.01326 -0.00849 1.38975 D61 -0.75682 -0.00017 0.01038 -0.01562 -0.00523 -0.76205 D62 -2.92982 -0.00003 0.01041 -0.01631 -0.00588 -2.93570 D63 -2.74176 -0.00014 0.00686 -0.01411 -0.00729 -2.74905 D64 1.38636 -0.00019 0.01244 -0.01647 -0.00403 1.38233 D65 -0.78664 -0.00006 0.01247 -0.01716 -0.00468 -0.79131 D66 -1.30141 0.00019 0.01046 -0.08746 -0.07695 -1.37837 D67 3.04711 -0.00011 0.01163 -0.08550 -0.07391 2.97320 D68 0.90616 -0.00002 0.00996 -0.08404 -0.07408 0.83207 D69 2.67994 0.00005 -0.01307 0.01598 0.00292 2.68285 D70 0.62934 -0.00037 -0.01675 0.01397 -0.00276 0.62658 D71 -1.46746 0.00005 -0.01941 0.02005 0.00070 -1.46676 D72 -1.49086 0.00040 -0.01803 0.01762 -0.00043 -1.49129 D73 2.74173 -0.00002 -0.02172 0.01561 -0.00610 2.73563 D74 0.64493 0.00040 -0.02437 0.02168 -0.00265 0.64228 D75 0.71932 0.00001 -0.01846 0.02024 0.00173 0.72104 D76 -1.33128 -0.00040 -0.02215 0.01823 -0.00395 -1.33523 D77 2.85510 0.00002 -0.02480 0.02431 -0.00049 2.85461 D78 3.07681 0.00002 0.01002 0.06196 0.07204 -3.13434 D79 1.07890 -0.00019 0.01203 0.06288 0.07487 1.15377 D80 -1.08265 0.00004 0.01130 0.06089 0.07217 -1.01048 D81 -2.43650 0.00006 0.02489 -0.05801 -0.03311 -2.46961 D82 0.87227 0.00001 -0.01445 -0.08201 -0.09651 0.77576 D83 -0.39585 0.00005 0.03010 -0.05823 -0.02808 -0.42392 D84 2.91293 -0.00000 -0.00925 -0.08223 -0.09148 2.82145 D85 1.70946 -0.00036 0.03211 -0.06263 -0.03049 1.67897 D86 -1.26495 -0.00041 -0.00724 -0.08663 -0.09390 -1.35885 D87 -0.34801 0.00034 0.02214 -0.01462 0.00753 -0.34047 D88 -2.47713 0.00005 0.02093 -0.01859 0.00235 -2.47478 D89 1.72535 0.00043 0.02125 -0.01713 0.00417 1.72952 D90 0.86531 0.00016 -0.00930 -0.03153 -0.04092 0.82439 D91 -3.09896 -0.00085 -0.00835 -0.02797 -0.03633 -3.13529 D92 -1.01044 -0.00060 -0.01179 -0.02783 -0.03953 -1.04997 D93 -2.77337 0.00022 0.02051 0.00804 0.02851 -2.74486 D94 1.22770 0.00073 0.01752 0.00943 0.02701 1.25471 D95 -0.89169 0.00023 0.01898 0.01159 0.03055 -0.86114 D96 0.55377 -0.00026 0.00071 -0.00188 -0.00117 0.55260 D97 -1.73188 -0.00007 -0.00333 -0.00495 -0.00829 -1.74017 D98 2.72855 -0.00022 -0.00424 -0.00474 -0.00897 2.71958 D99 1.20361 0.00161 0.02187 0.02524 0.04719 1.25080 D100 -0.95504 0.00064 0.02328 0.03532 0.05857 -0.89647 D101 -2.85306 0.00025 0.02955 0.02598 0.05547 -2.79759 D102 2.97953 0.00066 0.02240 0.10430 0.12669 3.10622 D103 0.67643 0.00075 0.01895 0.10569 0.12464 0.80107 D104 -1.54160 0.00060 0.02329 0.10592 0.12921 -1.41239 D105 -3.13581 0.00069 -0.00940 0.01742 0.00802 -3.12779 D106 1.25031 0.00232 -0.01075 0.01014 -0.00068 1.24962 D107 -0.97838 0.00179 -0.00994 0.01136 0.00149 -0.97689 D108 1.32894 0.00047 -0.02666 0.00861 -0.01817 1.31076 D109 -0.92406 0.00094 -0.02870 0.02199 -0.00658 -0.93064 D110 -3.10805 -0.00064 -0.02670 0.00760 -0.01912 -3.12717 D111 -2.62186 0.00037 -0.00128 0.05959 0.05832 -2.56354 D112 -0.40614 0.00041 -0.00110 0.05929 0.05818 -0.34796 D113 1.83017 0.00044 -0.00027 0.06626 0.06598 1.89615 D114 2.73624 0.00279 0.03796 0.20241 0.24022 2.97646 D115 -1.28425 0.00073 0.04297 0.19782 0.24081 -1.04344 D116 0.83798 0.00315 0.03452 0.21392 0.24856 1.08653 Item Value Threshold Converged? Maximum Force 0.003146 0.002500 NO RMS Force 0.000625 0.001667 YES Maximum Displacement 1.318558 0.010000 NO RMS Displacement 0.245591 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.359307 0.000000 3 C 7.035640 4.551640 0.000000 4 C 2.667353 2.120235 6.051172 0.000000 5 C 2.306439 3.516169 7.298226 1.410544 0.000000 6 C 2.223723 2.203653 5.267251 1.398302 2.385025 7 C 6.488775 4.107540 1.520112 5.633726 6.926828 8 C 5.930956 4.704222 2.573014 5.747628 6.879847 9 C 4.397897 3.766225 3.255510 4.390937 5.425735 10 C 4.429771 2.544546 3.407803 3.640547 4.889857 11 N 3.538828 4.282338 8.291442 2.419314 1.352444 12 N 1.338094 4.434796 7.715459 2.376842 1.347871 13 N 1.338602 3.524201 5.835890 2.443684 2.816481 14 N 4.028208 1.312261 5.683068 1.381792 2.555024 15 N 3.564497 1.384633 4.182205 2.205069 3.523066 16 O 6.452565 5.407541 3.747436 6.433008 7.543736 17 O 3.992845 4.631440 4.583143 4.754306 5.536578 18 O 12.336515 10.403894 7.312897 11.376397 12.187782 19 O 10.740174 9.345895 5.838238 10.199056 11.010776 20 O 9.651675 5.919558 3.867782 7.761807 9.019488 21 O 11.951680 9.338854 5.176885 10.894520 12.065803 22 O 12.896265 10.881259 6.950674 12.086941 13.058171 23 O 8.205224 5.392810 3.147880 6.717549 7.784621 24 O 9.761863 7.876053 3.631996 9.097810 10.149661 25 O 5.682153 2.765409 2.426788 4.451955 5.811346 26 O 7.873547 4.646283 1.449030 6.432878 7.745563 27 O 10.931722 8.532053 5.040165 9.811443 10.823800 28 O 9.959157 6.984858 3.251074 8.628215 9.843857 29 P 11.766761 9.833225 6.241735 10.920087 11.828343 30 P 8.717332 5.499374 2.626013 7.156511 8.374672 31 P 10.504096 8.052699 4.001009 9.480833 10.600760 32 H 1.087189 5.393281 7.689779 3.754275 3.269201 33 H 5.418350 1.079629 4.215136 3.175109 4.548976 34 H 7.786049 5.624014 1.096181 7.033040 8.232960 35 H 6.363831 4.202394 1.094303 5.442318 6.596367 36 H 7.412050 4.804532 2.145580 6.483522 7.814958 37 H 6.411873 5.530827 2.666964 6.445838 7.495641 38 H 4.247285 3.721691 3.037520 4.192184 5.157588 39 H 4.673100 3.093206 4.247908 4.065315 5.243748 40 H 3.835004 5.261338 9.133108 3.315407 2.036908 41 H 4.347430 4.091708 8.210192 2.626790 2.047663 42 H 7.396432 6.201707 3.907786 7.343454 8.479441 43 H 3.022609 4.369363 5.128412 4.083757 4.704599 44 H 11.713074 9.865027 7.122178 10.729726 11.479649 45 H 10.159021 8.782314 5.049612 9.685868 10.551041 46 H 9.428675 5.573475 4.328844 7.366031 8.580155 47 H 12.568368 10.140132 5.962033 11.607316 12.729224 6 7 8 9 10 6 C 0.000000 7 C 4.675520 0.000000 8 C 4.531953 1.551872 0.000000 9 C 3.099011 2.395223 1.535531 0.000000 10 C 2.553180 2.342165 2.365253 1.541761 0.000000 11 N 3.648682 8.017209 8.111217 6.697392 6.055002 12 N 2.682915 7.278018 6.939779 5.412933 5.194991 13 N 1.345061 5.186655 4.628776 3.099464 3.123791 14 N 2.295908 5.359154 5.842146 4.722512 3.663248 15 N 1.378680 3.502239 3.680421 2.523904 1.466073 16 O 5.164091 2.444910 1.411548 2.382078 2.901434 17 O 3.357840 3.649053 2.430442 1.392696 2.484098 18 O 11.121016 8.828249 9.489792 9.911399 10.344981 19 O 9.687713 7.266153 7.605394 8.074661 8.794013 20 O 7.617195 4.834599 6.291405 6.767425 6.251198 21 O 10.306128 6.406944 7.236183 8.262004 8.573085 22 O 11.570865 8.354129 8.930022 9.719916 10.274449 23 O 6.517382 4.515075 5.568751 5.730811 5.655828 24 O 8.385453 4.961913 5.421525 6.256850 6.890907 25 O 3.641667 1.438525 2.388855 2.365869 1.416184 26 O 5.902194 2.397634 3.811573 4.418198 4.129315 27 O 9.436317 6.534708 7.364325 7.964971 8.271387 28 O 8.155163 4.562684 5.690705 6.494241 6.528940 29 P 10.491764 7.721743 8.317627 8.911716 9.434170 30 P 6.831061 3.904987 5.186449 5.665523 5.458807 31 P 8.921931 5.394628 6.202605 7.042021 7.391287 32 H 3.211014 7.121795 6.359795 4.866335 5.148500 33 H 3.227221 3.832109 4.752271 4.137968 2.813231 34 H 6.169715 2.164352 2.827350 3.811692 4.260425 35 H 4.721783 2.173205 2.862789 3.065879 3.353134 36 H 5.555109 1.096497 2.183108 3.290637 3.079628 37 H 5.228789 2.219364 1.098507 2.189781 3.334904 38 H 3.035608 2.713408 2.146062 1.103942 2.147498 39 H 2.983353 2.940498 2.790234 2.166193 1.097625 40 H 4.420396 8.886235 8.886886 7.430256 6.909380 41 H 4.000415 8.016692 8.301276 6.977596 6.190304 42 H 6.095873 2.757767 1.946736 3.226259 3.760457 43 H 2.710598 4.290988 3.265264 1.919042 2.686413 44 H 10.552391 8.636259 9.296027 9.573250 9.971401 45 H 9.071844 6.426872 6.701305 7.252371 8.026239 46 H 7.392027 5.219322 6.677471 6.952537 6.302895 47 H 11.017208 7.230333 7.955090 8.956999 9.367555 11 12 13 14 15 11 N 0.000000 12 N 2.324078 0.000000 13 N 4.168050 2.411857 0.000000 14 N 3.066488 3.716172 3.589407 0.000000 15 N 4.623928 4.039189 2.457809 2.261607 0.000000 16 O 8.802213 7.532853 5.150834 6.564519 4.343836 17 O 6.878737 5.208414 2.812279 5.398189 3.258179 18 O 12.718095 12.640792 11.616297 10.940576 10.491320 19 O 11.756450 11.255347 9.965251 9.994418 9.121239 20 O 9.555350 9.886913 8.629002 6.778261 6.454557 21 O 12.870591 12.544530 10.856263 10.329486 9.268215 22 O 13.790642 13.429022 11.983127 11.673280 10.773845 23 O 8.388567 8.464761 7.323777 6.068972 5.666668 24 O 11.059303 10.440589 8.732838 8.805687 7.549311 25 O 6.837464 6.315834 4.415295 4.058075 2.320176 26 O 8.577533 8.376395 6.711713 5.759681 4.693026 27 O 11.480454 11.340487 10.024058 9.276783 8.597520 28 O 10.595842 10.444583 8.869127 7.959727 7.065347 29 P 12.504841 12.218979 10.928778 10.525679 9.776740 30 P 9.054760 9.078865 7.681281 6.403669 5.752267 31 P 11.399334 11.061977 9.462254 8.978070 7.965942 32 H 4.379929 2.056941 2.059003 5.114442 4.484207 33 H 5.196132 5.511096 4.507183 2.130463 2.143734 34 H 9.261757 8.551253 6.588654 6.743143 5.155756 35 H 7.569399 6.986740 5.262822 5.178529 3.821640 36 H 8.879452 8.203386 6.089734 6.103593 4.313365 37 H 8.733925 7.462243 5.184308 6.606616 4.510118 38 H 6.382094 5.166520 3.077659 4.541836 2.622998 39 H 6.407235 5.479754 3.403740 4.141399 2.098681 40 H 1.009029 2.505076 4.711937 4.064218 5.508250 41 H 1.008622 3.234187 4.769942 2.787201 4.726157 42 H 9.727466 8.482336 6.097843 7.402870 5.216809 43 H 6.056433 4.268189 1.909225 4.922559 2.999133 44 H 11.954376 11.946994 11.061971 10.310955 9.996088 45 H 11.381013 10.759759 9.313594 9.514519 8.463647 46 H 8.999627 9.536545 8.488445 6.294373 6.290245 47 H 13.527266 13.165636 11.511891 11.089926 10.040109 16 17 18 19 20 16 O 0.000000 17 O 2.676961 0.000000 18 O 10.742661 11.021806 0.000000 19 O 8.835944 9.039371 2.528639 0.000000 20 O 7.223556 8.158898 6.503770 6.441908 0.000000 21 O 8.102187 9.435199 4.566006 4.119743 4.657258 22 O 9.982862 10.787020 2.592820 2.652599 6.607427 23 O 6.842067 7.052900 5.130506 4.606212 2.643837 24 O 6.505925 7.321323 4.519028 2.760594 4.904290 25 O 3.079409 3.606192 9.507179 8.134118 4.943458 26 O 4.795767 5.792475 7.098556 6.099907 2.486039 27 O 8.540178 9.177963 2.555135 2.545485 4.275922 28 O 6.690336 7.804348 5.111079 4.532272 2.447263 29 P 9.498759 10.003425 1.590271 1.594588 5.939159 30 P 6.288608 7.041034 5.755397 5.195844 1.597648 31 P 7.252694 8.240907 4.048942 3.185986 3.948439 32 H 6.795570 4.187778 12.877504 11.151746 10.532070 33 H 5.432442 5.178856 10.090006 9.177409 5.077428 34 H 3.911480 5.001971 6.914300 5.259873 4.267823 35 H 4.213854 4.378509 7.015473 5.500924 4.184373 36 H 2.518583 4.392181 9.231035 7.753669 4.849988 37 H 2.084643 2.875734 8.931085 6.879676 6.516411 38 H 3.313431 2.084736 9.093687 7.274271 6.466303 39 H 2.768863 2.614066 11.362023 9.782104 6.998805 40 H 9.578684 7.496854 13.287747 12.318747 10.455444 41 H 9.037294 7.335421 12.443265 11.659894 9.066770 42 H 0.968821 3.550318 10.671117 8.748082 7.282275 43 H 3.601761 0.985748 11.335906 9.418544 8.518422 44 H 10.604128 10.679121 0.972620 2.656943 6.345766 45 H 7.898918 8.202265 3.380133 0.994543 6.112921 46 H 7.639665 8.337980 6.840402 6.918550 0.971783 47 H 8.846198 10.085266 4.122145 3.806059 5.504806 21 22 23 24 25 21 O 0.000000 22 O 2.865503 0.000000 23 O 4.737261 5.757206 0.000000 24 O 2.648881 3.512053 3.699816 0.000000 25 O 7.440038 9.344575 4.719403 6.056559 0.000000 26 O 4.805969 6.838950 2.625560 3.960417 2.842470 27 O 2.546951 2.571465 3.247101 2.563198 7.280785 28 O 2.452258 4.545441 2.629719 2.616263 5.321076 29 P 3.253142 1.481155 4.645085 3.075652 8.571576 30 P 4.075793 5.808234 1.473100 3.557808 4.266183 31 P 1.589007 3.095745 3.327801 1.489837 6.345417 32 H 12.539077 13.381249 8.981314 10.240083 6.457069 33 H 8.761345 10.482334 4.974572 7.566622 2.489254 34 H 4.463773 6.233018 3.516998 2.808217 3.378669 35 H 5.612751 6.987077 2.765040 3.735847 2.678342 36 H 6.293350 8.520811 5.063232 5.237974 2.057947 37 H 6.770424 8.256418 5.532892 4.759779 3.302847 38 H 7.900080 9.102511 5.048261 5.733902 2.724455 39 H 9.329861 11.171320 6.660524 7.751929 2.081933 40 H 13.663158 14.447584 9.161110 11.772303 7.753475 41 H 12.624045 13.587000 8.052746 10.970704 6.786335 42 H 7.714706 9.686100 7.054631 6.286914 3.675497 43 H 10.070459 11.307102 7.286539 7.898476 3.979922 44 H 5.092765 3.435224 4.715995 4.694449 9.198009 45 H 3.781936 2.982690 4.313728 1.919751 7.379202 46 H 5.525510 7.259345 2.746539 5.618176 5.071784 47 H 0.990929 2.043095 5.344149 2.955150 8.290706 26 27 28 29 30 26 O 0.000000 27 O 4.695211 0.000000 28 O 2.523309 2.563512 0.000000 29 P 6.152438 1.664042 4.080691 0.000000 30 P 1.595254 3.426933 1.645354 5.005967 0.000000 31 P 3.768824 1.635006 1.592192 2.737604 2.938771 32 H 8.647057 11.548977 10.663271 12.276306 9.510322 33 H 4.011688 8.091663 6.361871 9.500160 4.868528 34 H 2.077966 4.632457 2.977831 5.679401 2.937449 35 H 2.080842 4.978140 3.662402 6.085038 2.797852 36 H 2.591592 6.812477 4.591279 8.049940 4.160787 37 H 4.058898 6.917832 5.508645 7.694904 5.240503 38 H 4.232823 7.306521 6.119947 8.186060 5.234600 39 H 4.903917 9.220554 7.337857 10.400516 6.333157 40 H 9.475522 12.184569 11.431514 13.130402 9.908302 41 H 8.327021 11.198888 10.296801 12.294013 8.706880 42 H 4.900499 8.425079 6.537244 9.341102 6.367782 43 H 6.265127 9.600063 8.331501 10.424367 7.425263 44 H 6.923856 2.756488 5.194272 2.174062 5.559044 45 H 5.447819 2.621222 4.061355 2.155756 4.752785 46 H 2.991265 4.819907 3.301600 6.461573 2.146450 47 H 5.690859 2.630620 3.314086 2.804462 4.879436 31 32 33 34 35 31 P 0.000000 32 H 11.096568 0.000000 33 H 7.572327 6.435848 0.000000 34 H 3.384629 8.342721 5.308523 0.000000 35 H 4.230928 7.018630 4.058006 1.787925 0.000000 36 H 5.522372 8.039821 4.360084 2.511550 3.066539 37 H 5.740544 6.734588 5.600772 2.531312 2.870633 38 H 6.554805 4.744735 4.151486 3.600521 2.495702 39 H 8.246286 5.320443 3.332262 5.024465 4.355614 40 H 12.163006 4.485066 6.191764 10.069608 8.360940 41 H 11.180505 5.265894 4.864413 9.219811 7.516966 42 H 7.026058 7.714963 6.115663 3.838153 4.540392 43 H 8.792720 3.212012 5.092252 5.656877 4.760550 44 H 4.306779 12.267814 9.605160 6.846507 6.699793 45 H 2.724628 10.556790 8.619036 4.389228 4.777757 46 H 4.718639 10.359731 4.724602 4.893822 4.474459 47 H 2.131680 13.114456 9.608288 5.196694 6.302006 36 37 38 39 40 36 H 0.000000 37 H 2.801580 0.000000 38 H 3.765883 2.408094 0.000000 39 H 3.379882 3.846227 3.043025 0.000000 40 H 9.779081 9.455419 7.076218 7.251417 0.000000 41 H 8.836383 8.953517 6.641671 6.588137 1.743512 42 H 2.528953 2.264018 4.039060 3.652468 10.513805 43 H 5.113375 3.719542 2.302510 2.846317 6.617523 44 H 9.131707 8.786565 8.696937 11.018795 12.493114 45 H 6.898289 5.942062 6.510956 8.980630 11.976397 46 H 5.340439 6.985755 6.607931 7.063996 9.894070 47 H 7.170173 7.395471 8.534868 10.152530 14.284096 41 42 43 44 45 41 H 0.000000 42 H 9.932302 0.000000 43 H 6.591254 4.506524 0.000000 44 H 11.672123 10.620527 10.916624 0.000000 45 H 11.324705 7.784552 8.639789 3.493938 0.000000 46 H 8.438553 7.804908 8.593529 6.564099 6.657602 47 H 13.297359 8.445039 10.711258 4.793620 3.624273 46 47 46 H 0.000000 47 H 6.325427 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.110632 -0.900170 -1.990382 2 6 0 3.748775 -0.566674 1.658450 3 6 0 -0.164705 1.314482 0.293404 4 6 0 5.168991 -1.540674 0.421638 5 6 0 6.112784 -2.373095 -0.215516 6 6 0 4.785317 -0.392635 -0.278397 7 6 0 1.010733 2.259877 0.481325 8 6 0 1.607814 2.787781 -0.850259 9 6 0 2.736459 1.779183 -1.108611 10 6 0 3.235253 1.542507 0.330909 11 7 0 6.583857 -3.502193 0.360967 12 7 0 6.571679 -2.026689 -1.434604 13 7 0 5.226255 -0.025881 -1.495054 14 7 0 4.502763 -1.640271 1.628108 15 7 0 3.868857 0.236588 0.537040 16 8 0 2.196988 4.058382 -0.674427 17 8 0 3.685776 2.272018 -2.000525 18 8 0 -6.037722 -2.830188 -1.051161 19 8 0 -4.612657 -1.283244 -2.454789 20 8 0 -1.927171 -0.323792 3.321524 21 8 0 -5.330834 1.358162 0.624087 22 8 0 -6.748993 -0.341043 -1.195978 23 8 0 -1.526204 -1.444190 0.960632 24 8 0 -3.454320 0.875285 -1.182040 25 8 0 2.086523 1.585992 1.158016 26 8 0 -0.645234 0.942690 1.608908 27 8 0 -4.622939 -1.026648 0.077709 28 8 0 -3.134848 0.589437 1.398863 29 15 0 -5.624073 -1.304210 -1.222186 30 15 0 -1.738538 -0.211690 1.739017 31 15 0 -4.081306 0.515440 0.120655 32 1 0 6.509753 -0.663270 -2.973520 33 1 0 3.076049 -0.292678 2.457177 34 1 0 -0.976893 1.812236 -0.249004 35 1 0 0.132367 0.410020 -0.246221 36 1 0 0.696463 3.102703 1.108369 37 1 0 0.876329 2.789196 -1.669798 38 1 0 2.272946 0.839212 -1.455454 39 1 0 3.947943 2.332844 0.599650 40 1 0 7.159237 -4.120474 -0.191124 41 1 0 6.156617 -3.844124 1.208238 42 1 0 1.491293 4.722085 -0.664045 43 1 0 4.359587 1.560719 -2.108836 44 1 0 -5.284972 -3.445941 -1.065515 45 1 0 -4.030673 -0.477696 -2.416019 46 1 0 -1.420638 -1.071761 3.679755 47 1 0 -6.119779 1.136572 0.066948 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2136227 0.0502531 0.0478195 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3986.7173690664 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66864234 A.U. after 15 cycles Convg = 0.3409D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010107130 RMS 0.001200548 Step number 26 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.95D-01 RLast= 5.85D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00264 0.00358 0.00501 0.00524 0.00613 Eigenvalues --- 0.00924 0.01313 0.01817 0.01908 0.02111 Eigenvalues --- 0.02191 0.02239 0.02334 0.02366 0.02482 Eigenvalues --- 0.02520 0.02700 0.02875 0.03177 0.03202 Eigenvalues --- 0.03490 0.04225 0.04386 0.04689 0.05001 Eigenvalues --- 0.05177 0.05300 0.05327 0.05450 0.05482 Eigenvalues --- 0.05506 0.05550 0.05634 0.05682 0.05703 Eigenvalues --- 0.05967 0.06070 0.06190 0.06538 0.07346 Eigenvalues --- 0.07756 0.09396 0.10360 0.11645 0.13108 Eigenvalues --- 0.13599 0.13770 0.13826 0.14594 0.14660 Eigenvalues --- 0.15129 0.15282 0.15773 0.15910 0.15949 Eigenvalues --- 0.15993 0.16000 0.16003 0.16007 0.16048 Eigenvalues --- 0.16092 0.16220 0.16523 0.16766 0.17370 Eigenvalues --- 0.18015 0.18589 0.18887 0.20475 0.21280 Eigenvalues --- 0.21552 0.21867 0.22174 0.22449 0.23144 Eigenvalues --- 0.23572 0.23704 0.24153 0.24591 0.24843 Eigenvalues --- 0.24996 0.25031 0.25054 0.25896 0.26231 Eigenvalues --- 0.27600 0.28387 0.29404 0.33901 0.34019 Eigenvalues --- 0.34151 0.34195 0.34245 0.34295 0.34858 Eigenvalues --- 0.37528 0.38965 0.39486 0.39894 0.41416 Eigenvalues --- 0.42900 0.43322 0.44013 0.44337 0.46580 Eigenvalues --- 0.48252 0.50268 0.51084 0.51163 0.51702 Eigenvalues --- 0.52084 0.53222 0.54182 0.55255 0.56369 Eigenvalues --- 0.59072 0.61321 0.62212 0.64611 0.73260 Eigenvalues --- 0.76835 0.77086 0.77837 0.79900 0.91961 Eigenvalues --- 0.92660 0.94478 0.96085 0.97166 0.98570 Eigenvalues --- 0.99150 0.99354 0.99581 0.99918 1.01048 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.367 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.91950 -0.16745 0.21827 0.15570 -0.63381 DIIS coeff's: 0.50779 Cosine: 0.746 > 0.620 Length: 1.273 GDIIS step was calculated using 6 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.10636060 RMS(Int)= 0.00120333 Iteration 2 RMS(Cart)= 0.00302572 RMS(Int)= 0.00011979 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00011978 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011978 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52863 -0.00034 0.00022 -0.00012 0.00009 2.52872 R2 2.52959 0.00025 0.00016 0.00014 0.00030 2.52989 R3 2.05449 0.00026 0.00010 0.00051 0.00061 2.05510 R4 2.47981 -0.00030 0.00043 0.00018 0.00059 2.48041 R5 2.61658 0.00060 -0.00097 -0.00067 -0.00152 2.61505 R6 2.04020 0.00016 0.00010 0.00035 0.00045 2.04066 R7 2.87259 0.00001 0.00157 -0.00011 0.00145 2.87405 R8 2.73827 0.00221 -0.00034 0.00340 0.00307 2.74134 R9 2.07148 -0.00010 0.00036 -0.00109 -0.00073 2.07075 R10 2.06793 -0.00028 -0.00055 -0.00041 -0.00096 2.06697 R11 2.66554 0.00030 0.00036 0.00020 0.00056 2.66610 R12 2.64241 -0.00013 0.00021 0.00022 0.00037 2.64278 R13 2.61121 0.00029 0.00001 -0.00069 -0.00081 2.61039 R14 2.55575 0.00009 -0.00032 0.00026 -0.00006 2.55568 R15 2.54711 -0.00004 -0.00017 0.00009 -0.00009 2.54702 R16 2.54180 0.00079 0.00039 0.00088 0.00128 2.54308 R17 2.60533 0.00129 -0.00012 -0.00004 -0.00006 2.60527 R18 2.93261 -0.00158 -0.00170 -0.00311 -0.00476 2.92785 R19 2.71842 0.00134 0.00012 0.00115 0.00126 2.71967 R20 2.07208 -0.00013 -0.00036 -0.00004 -0.00041 2.07167 R21 2.90173 0.00138 -0.00026 0.00231 0.00212 2.90385 R22 2.66744 0.00270 -0.00025 0.00420 0.00395 2.67139 R23 2.07588 0.00007 0.00001 0.00021 0.00022 2.07610 R24 2.91351 0.00193 0.00160 0.00436 0.00592 2.91943 R25 2.63181 -0.00232 -0.00065 -0.00061 -0.00127 2.63055 R26 2.08615 0.00006 -0.00109 0.00102 -0.00007 2.08608 R27 2.77048 0.00031 0.00200 -0.00039 0.00161 2.77209 R28 2.67620 -0.00022 -0.00057 -0.00017 -0.00081 2.67539 R29 2.07421 -0.00018 -0.00093 -0.00018 -0.00111 2.07310 R30 1.90679 0.00003 -0.00003 0.00004 0.00001 1.90680 R31 1.90602 0.00005 -0.00013 0.00018 0.00005 1.90607 R32 1.83081 0.00038 -0.00003 0.00041 0.00039 1.83119 R33 1.86279 -0.00013 -0.00123 -0.00001 -0.00124 1.86155 R34 3.00518 -0.00217 0.00042 -0.00009 0.00033 3.00551 R35 1.83799 0.00032 0.00011 0.00011 0.00022 1.83821 R36 3.01333 -0.00197 0.00048 -0.00199 -0.00151 3.01182 R37 1.87941 -0.00480 -0.00142 -0.00321 -0.00463 1.87478 R38 3.01912 0.00037 -0.00025 0.00087 0.00062 3.01974 R39 1.83640 0.00026 -0.00012 -0.00012 -0.00024 1.83617 R40 3.00279 -0.00129 0.00178 -0.00041 0.00137 3.00416 R41 1.87258 -0.00298 -0.00168 -0.00026 -0.00193 1.87065 R42 2.79898 -0.00072 -0.00071 0.00043 -0.00028 2.79870 R43 2.78376 0.00029 0.00035 0.00010 0.00045 2.78420 R44 2.81538 -0.00195 -0.00098 -0.00099 -0.00197 2.81341 R45 3.01459 0.00010 0.00045 -0.00060 -0.00015 3.01444 R46 3.14458 0.00104 -0.00046 0.00177 0.00131 3.14589 R47 3.08971 0.00237 0.00011 0.00298 0.00309 3.09280 R48 3.10927 0.00158 -0.00284 0.00489 0.00206 3.11132 R49 3.00881 0.00163 -0.00182 0.00004 -0.00177 3.00703 A1 2.24440 -0.00040 0.00052 -0.00113 -0.00069 2.24371 A2 2.01812 0.00018 -0.00043 0.00048 -0.00006 2.01807 A3 2.02066 0.00022 0.00014 0.00071 0.00075 2.02140 A4 1.98894 -0.00012 -0.00005 -0.00067 -0.00050 1.98843 A5 2.19291 0.00024 0.00044 0.00075 0.00113 2.19404 A6 2.10132 -0.00012 -0.00058 0.00003 -0.00062 2.10070 A7 1.87944 -0.00036 -0.00156 0.00115 -0.00041 1.87903 A8 1.93018 -0.00005 -0.00024 -0.00163 -0.00186 1.92832 A9 1.94451 0.00036 0.00173 0.00230 0.00403 1.94854 A10 1.89655 0.00029 0.00011 0.00191 0.00203 1.89858 A11 1.90248 0.00012 0.00109 0.00060 0.00168 1.90416 A12 1.90969 -0.00035 -0.00116 -0.00418 -0.00534 1.90435 A13 2.02859 -0.00018 -0.00031 -0.00092 -0.00123 2.02737 A14 2.31103 0.00038 0.00022 0.00151 0.00171 2.31275 A15 1.94335 -0.00019 0.00009 -0.00032 -0.00031 1.94304 A16 2.13317 -0.00015 0.00005 -0.00072 -0.00069 2.13248 A17 2.07680 0.00035 0.00019 0.00070 0.00087 2.07767 A18 2.07316 -0.00020 -0.00021 -0.00007 -0.00030 2.07286 A19 2.19785 -0.00035 0.00045 0.00012 0.00054 2.19838 A20 1.83485 0.00010 -0.00038 -0.00008 -0.00027 1.83458 A21 2.25038 0.00025 -0.00025 -0.00001 -0.00033 2.25005 A22 1.98559 -0.00015 -0.00141 -0.00003 -0.00133 1.98426 A23 1.92312 -0.00044 0.00754 -0.00159 0.00604 1.92917 A24 1.90404 -0.00010 -0.00374 -0.00172 -0.00550 1.89855 A25 1.84965 0.00057 -0.00186 0.00150 -0.00062 1.84903 A26 1.91716 0.00010 0.00459 0.00108 0.00569 1.92286 A27 1.88117 0.00003 -0.00518 0.00091 -0.00423 1.87694 A28 1.77596 -0.00006 -0.00184 -0.00086 -0.00290 1.77306 A29 1.93897 -0.00030 -0.00115 0.00104 -0.00012 1.93885 A30 1.96534 0.00006 0.00021 -0.00012 0.00023 1.96557 A31 1.88117 0.00075 0.00026 0.00407 0.00435 1.88552 A32 1.94418 -0.00018 0.00201 -0.00193 0.00023 1.94441 A33 1.94950 -0.00021 0.00032 -0.00189 -0.00163 1.94787 A34 1.75334 -0.00005 0.00423 -0.00095 0.00294 1.75629 A35 1.95663 0.00066 0.00216 0.00466 0.00705 1.96368 A36 1.87919 0.00008 0.00363 -0.00254 0.00116 1.88035 A37 2.01723 -0.00007 -0.00591 0.00451 -0.00121 2.01601 A38 1.87390 0.00003 0.00161 -0.00072 0.00086 1.87475 A39 1.96741 -0.00059 -0.00432 -0.00497 -0.00940 1.95801 A40 1.99088 -0.00015 -0.00417 0.00003 -0.00396 1.98692 A41 1.85269 -0.00045 0.00553 0.00001 0.00510 1.85778 A42 1.90512 0.00077 0.00075 0.00493 0.00568 1.91080 A43 1.87108 0.00045 0.00396 -0.00161 0.00254 1.87362 A44 1.90323 -0.00022 -0.00272 0.00216 -0.00058 1.90265 A45 1.94075 -0.00043 -0.00328 -0.00606 -0.00919 1.93156 A46 2.06798 0.00007 0.00044 0.00017 0.00070 2.06868 A47 2.08696 -0.00009 -0.00002 -0.00031 -0.00024 2.08672 A48 2.08683 0.00002 0.00047 -0.00023 0.00033 2.08717 A49 2.06545 0.00014 -0.00018 0.00056 0.00038 2.06583 A50 1.95325 0.00044 -0.00062 0.00073 0.00014 1.95340 A51 1.81136 0.00054 -0.00033 0.00087 0.00048 1.81184 A52 1.84617 -0.00032 0.00035 0.00052 0.00067 1.84684 A53 2.20576 0.00011 0.00184 0.00092 0.00208 2.20783 A54 2.22769 0.00019 -0.00061 0.00046 -0.00084 2.22686 A55 1.89016 0.00044 0.00199 0.00134 0.00333 1.89349 A56 1.85559 -0.00279 -0.00916 -0.00096 -0.01012 1.84546 A57 1.98733 -0.00157 0.00081 -0.01096 -0.01015 1.97718 A58 1.93016 -0.00475 -0.00296 -0.00578 -0.00874 1.92142 A59 1.93650 0.00005 0.00060 0.00091 0.00151 1.93801 A60 1.90641 -0.00223 -0.00131 -0.00295 -0.00426 1.90215 A61 1.92437 0.00005 0.00295 -0.00065 0.00147 1.92585 A62 2.07944 0.00011 0.00070 -0.00020 0.00050 2.07994 A63 1.95750 0.01011 0.01524 0.01229 0.02754 1.98504 A64 2.27549 -0.00315 0.00025 -0.01373 -0.01348 2.26201 A65 1.83458 -0.00415 -0.00767 -0.01082 -0.01852 1.81606 A66 2.00924 0.00095 0.00506 0.00116 0.00625 2.01550 A67 1.80548 -0.00006 -0.00632 0.00219 -0.00417 1.80131 A68 2.07928 0.00064 -0.00291 0.00180 -0.00116 2.07813 A69 1.79265 0.00413 0.00889 0.01007 0.01913 1.81178 A70 1.91202 -0.00121 0.00269 -0.00320 -0.00057 1.91145 A71 2.07339 -0.00069 0.00201 -0.00582 -0.00379 2.06961 A72 1.78491 0.00105 0.00179 0.00035 0.00215 1.78706 A73 1.70999 -0.00063 -0.00058 -0.00319 -0.00377 1.70622 A74 2.05281 -0.00041 -0.00099 -0.00009 -0.00108 2.05172 A75 2.00475 0.00009 -0.00255 0.00477 0.00221 2.00697 A76 1.78484 0.00078 0.00045 0.00442 0.00486 1.78970 A77 2.07129 -0.00107 -0.00280 -0.00207 -0.00481 2.06648 A78 1.82144 0.00257 0.00825 0.00901 0.01738 1.83882 A79 1.76038 -0.00142 -0.00436 -0.00765 -0.01207 1.74831 A80 1.92224 0.00234 0.00649 0.00098 0.00750 1.92974 A81 2.02703 -0.00088 0.00181 -0.00052 0.00133 2.02836 A82 1.83573 -0.00154 -0.01077 0.00111 -0.00978 1.82595 D1 0.00318 -0.00025 0.00664 -0.00952 -0.00288 0.00030 D2 -3.14134 0.00021 -0.00916 0.01305 0.00389 -3.13744 D3 -0.00150 0.00019 -0.00571 0.00672 0.00100 -0.00051 D4 -3.14017 -0.00027 0.01010 -0.01588 -0.00579 3.13723 D5 0.00716 0.00020 0.01025 -0.02689 -0.01666 -0.00950 D6 -3.14056 -0.00029 0.00059 -0.00615 -0.00556 3.13707 D7 0.00137 -0.00066 -0.01226 0.01766 0.00539 0.00676 D8 -3.05487 -0.00040 -0.01672 -0.00494 -0.02172 -3.07659 D9 -3.13445 -0.00020 -0.00321 -0.00188 -0.00506 -3.13951 D10 0.09250 0.00006 -0.00767 -0.02448 -0.03217 0.06033 D11 -3.10714 0.00020 -0.00495 0.02001 0.01496 -3.09218 D12 1.10192 -0.00013 -0.00699 0.01924 0.01237 1.11429 D13 -0.96000 0.00015 -0.00282 0.02010 0.01729 -0.94271 D14 -1.03728 0.00030 -0.00586 0.02209 0.01611 -1.02117 D15 -3.11140 -0.00003 -0.00790 0.02132 0.01353 -3.09788 D16 1.10986 0.00025 -0.00373 0.02218 0.01845 1.12831 D17 1.09068 0.00006 -0.00630 0.01720 0.01078 1.10146 D18 -0.98344 -0.00027 -0.00834 0.01643 0.00819 -0.97525 D19 -3.04536 0.00002 -0.00417 0.01729 0.01311 -3.03225 D20 -2.98521 -0.00029 0.02413 -0.02723 -0.00311 -2.98832 D21 1.20667 -0.00019 0.02521 -0.02701 -0.00180 1.20487 D22 -0.87331 0.00000 0.02592 -0.02343 0.00249 -0.87082 D23 3.12302 -0.00013 -0.00020 -0.00724 -0.00744 3.11558 D24 -0.00715 0.00015 -0.00176 0.00319 0.00144 -0.00571 D25 -0.04284 0.00020 -0.00109 0.00810 0.00702 -0.03582 D26 3.11017 0.00048 -0.00265 0.01853 0.01590 3.12607 D27 0.00947 -0.00023 0.00257 -0.00612 -0.00357 0.00590 D28 3.13659 -0.00047 -0.00346 -0.00423 -0.00770 3.12889 D29 -3.11289 -0.00050 0.00327 -0.01830 -0.01504 -3.12793 D30 0.01424 -0.00074 -0.00276 -0.01642 -0.01918 -0.00494 D31 -3.13142 0.00003 -0.00351 0.01156 0.00804 -3.12338 D32 -0.01320 0.00034 -0.00437 0.02633 0.02196 0.00876 D33 2.99875 0.00016 0.00147 0.00296 0.00442 3.00316 D34 0.16348 0.00014 -0.00288 0.00436 0.00149 0.16497 D35 -0.15424 -0.00012 0.00302 -0.00744 -0.00443 -0.15867 D36 -2.98951 -0.00014 -0.00132 -0.00605 -0.00735 -2.99687 D37 0.00159 0.00005 -0.00227 0.00366 0.00140 0.00300 D38 -3.12897 0.00033 -0.00377 0.01373 0.00998 -3.11900 D39 -0.00518 0.00007 0.00083 0.00154 0.00237 -0.00280 D40 -3.12882 0.00037 0.00830 -0.00079 0.00750 -3.12131 D41 -0.00920 0.00080 0.00841 -0.00003 0.00839 -0.00081 D42 3.04562 0.00053 0.01315 0.02299 0.03608 3.08170 D43 3.11734 0.00054 0.00215 0.00194 0.00409 3.12143 D44 -0.11103 0.00027 0.00689 0.02495 0.03178 -0.07925 D45 -1.63440 0.00034 0.01979 0.00608 0.02582 -1.60858 D46 2.65044 -0.00036 0.02095 0.00144 0.02240 2.67283 D47 0.44874 0.00012 0.02129 0.00323 0.02448 0.47323 D48 0.48124 0.00010 0.02707 0.00511 0.03213 0.51337 D49 -1.51711 -0.00060 0.02823 0.00047 0.02871 -1.48840 D50 2.56438 -0.00012 0.02857 0.00227 0.03079 2.59518 D51 2.50884 0.00050 0.02215 0.00752 0.02965 2.53848 D52 0.51049 -0.00021 0.02332 0.00289 0.02622 0.53671 D53 -1.69120 0.00027 0.02366 0.00468 0.02831 -1.66289 D54 2.06343 -0.00021 -0.04696 -0.00598 -0.05293 2.01051 D55 -0.09200 -0.00014 -0.04850 -0.00595 -0.05447 -0.14647 D56 -2.14381 -0.00056 -0.05029 -0.00842 -0.05867 -2.20248 D57 -0.65096 0.00005 0.00137 -0.00176 -0.00028 -0.65125 D58 -2.80277 -0.00016 0.00462 -0.00880 -0.00413 -2.80689 D59 1.30677 0.00009 0.00605 -0.00379 0.00228 1.30906 D60 1.38975 -0.00002 -0.00072 0.00062 -0.00005 1.38970 D61 -0.76205 -0.00023 0.00252 -0.00642 -0.00389 -0.76595 D62 -2.93570 0.00002 0.00396 -0.00141 0.00252 -2.93318 D63 -2.74905 0.00010 0.00114 -0.00022 0.00100 -2.74805 D64 1.38233 -0.00011 0.00439 -0.00726 -0.00284 1.37949 D65 -0.79131 0.00014 0.00582 -0.00225 0.00357 -0.78774 D66 -1.37837 0.00033 0.03523 -0.00187 0.03325 -1.34511 D67 2.97320 0.00015 0.03784 -0.00354 0.03441 3.00760 D68 0.83207 0.00001 0.03489 -0.00269 0.03220 0.86428 D69 2.68285 -0.00010 -0.02393 -0.00350 -0.02740 2.65545 D70 0.62658 -0.00027 -0.03009 -0.00153 -0.03163 0.59495 D71 -1.46676 0.00008 -0.02975 0.00301 -0.02667 -1.49344 D72 -1.49129 0.00063 -0.02122 0.00380 -0.01746 -1.50874 D73 2.73563 0.00046 -0.02738 0.00576 -0.02169 2.71394 D74 0.64228 0.00082 -0.02703 0.01030 -0.01673 0.62555 D75 0.72104 -0.00018 -0.03015 -0.00007 -0.03018 0.69086 D76 -1.33523 -0.00035 -0.03631 0.00189 -0.03442 -1.36965 D77 2.85461 0.00001 -0.03597 0.00643 -0.02946 2.82515 D78 -3.13434 -0.00008 0.00605 0.00795 0.01383 -3.12051 D79 1.15377 -0.00044 0.00274 0.00288 0.00581 1.15958 D80 -1.01048 0.00008 0.00922 0.00442 0.01362 -0.99685 D81 -2.46961 0.00033 -0.00320 0.02255 0.01955 -2.45007 D82 0.77576 0.00067 -0.00871 -0.00494 -0.01350 0.76226 D83 -0.42392 -0.00002 0.00386 0.02151 0.02524 -0.39869 D84 2.82145 0.00032 -0.00165 -0.00598 -0.00781 2.81364 D85 1.67897 -0.00040 0.00083 0.01453 0.01537 1.69434 D86 -1.35885 -0.00006 -0.00468 -0.01296 -0.01767 -1.37652 D87 -0.34047 0.00015 0.04970 0.00450 0.05444 -0.28603 D88 -2.47478 0.00033 0.04956 0.00533 0.05492 -2.41986 D89 1.72952 0.00057 0.05211 0.00715 0.05930 1.78882 D90 0.82439 0.00121 0.01288 -0.01868 -0.00616 0.81823 D91 -3.13529 -0.00087 0.00563 -0.02495 -0.01917 3.12873 D92 -1.04997 -0.00188 0.00726 -0.02679 -0.01932 -1.06929 D93 -2.74486 -0.00047 -0.01913 0.02305 0.00372 -2.74114 D94 1.25471 0.00168 -0.01703 0.03039 0.01356 1.26827 D95 -0.86114 -0.00040 -0.02576 0.02551 -0.00026 -0.86140 D96 0.55260 -0.00009 -0.00043 -0.00939 -0.00983 0.54276 D97 -1.74017 0.00003 -0.00232 -0.00509 -0.00740 -1.74757 D98 2.71958 -0.00083 -0.00298 -0.00894 -0.01192 2.70766 D99 1.25080 0.00300 -0.01057 0.04522 0.03476 1.28556 D100 -0.89647 -0.00148 -0.02435 0.03792 0.01366 -0.88281 D101 -2.79759 -0.00009 -0.01316 0.03669 0.02333 -2.77426 D102 3.10622 -0.00020 -0.03374 0.03574 0.00200 3.10822 D103 0.80107 0.00010 -0.03738 0.04343 0.00605 0.80712 D104 -1.41239 -0.00038 -0.03375 0.03363 -0.00012 -1.41251 D105 -3.12779 0.00032 0.03096 -0.01482 0.01616 -3.11163 D106 1.24962 0.00344 0.03855 -0.00721 0.03120 1.28083 D107 -0.97689 0.00078 0.03455 -0.01384 0.02083 -0.95606 D108 1.31076 0.00099 0.00720 -0.02887 -0.02182 1.28894 D109 -0.93064 -0.00086 0.00027 -0.03298 -0.03259 -0.96323 D110 -3.12717 -0.00018 0.00127 -0.03365 -0.03234 3.12367 D111 -2.56354 0.00042 -0.00494 0.00247 -0.00245 -2.56599 D112 -0.34796 -0.00080 -0.00415 -0.00432 -0.00849 -0.35646 D113 1.89615 -0.00067 -0.00674 0.00205 -0.00468 1.89147 D114 2.97646 0.00242 -0.04128 0.09722 0.05574 3.03220 D115 -1.04344 -0.00068 -0.04729 0.08811 0.04091 -1.00252 D116 1.08653 0.00061 -0.04597 0.08987 0.04401 1.13055 Item Value Threshold Converged? Maximum Force 0.010107 0.002500 NO RMS Force 0.001201 0.001667 YES Maximum Displacement 0.553677 0.010000 NO RMS Displacement 0.106344 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360365 0.000000 3 C 6.947585 4.476259 0.000000 4 C 2.669000 2.120534 5.945998 0.000000 5 C 2.306704 3.516982 7.178471 1.410838 0.000000 6 C 2.224523 2.203541 5.189813 1.398499 2.384532 7 C 6.462011 4.081551 1.520880 5.598282 6.885795 8 C 5.919673 4.692960 2.570422 5.730280 6.857570 9 C 4.384304 3.761672 3.234281 4.377440 5.406994 10 C 4.429169 2.545931 3.387554 3.642359 4.891040 11 N 3.538775 4.283438 8.161080 2.419085 1.352410 12 N 1.338142 4.435487 7.603550 2.377669 1.347825 13 N 1.338760 3.524618 5.769706 2.444795 2.816284 14 N 4.029465 1.312574 5.586826 1.381361 2.555865 15 N 3.565079 1.383827 4.126015 2.204972 3.522763 16 O 6.478193 5.414357 3.752431 6.451025 7.564476 17 O 3.998375 4.636411 4.565628 4.760618 5.541090 18 O 12.213295 10.297904 7.367226 11.195573 11.951383 19 O 10.628134 9.298626 5.983355 10.050107 10.791318 20 O 9.582379 5.863557 3.871555 7.671680 8.909753 21 O 11.772345 9.225088 5.134784 10.717146 11.850838 22 O 12.738389 10.783136 6.986129 11.907032 12.823015 23 O 8.059185 5.265860 3.150459 6.532160 7.567972 24 O 9.547402 7.727377 3.616073 8.870981 9.877264 25 O 5.681915 2.765713 2.433066 4.450939 5.809080 26 O 7.804484 4.583680 1.450653 6.344605 7.643428 27 O 10.781658 8.425088 5.062114 9.632432 10.598700 28 O 9.846199 6.904595 3.258859 8.497243 9.683249 29 P 11.625461 9.738556 6.300881 10.742753 11.594287 30 P 8.612143 5.410700 2.627706 7.025210 8.219867 31 P 10.336825 7.939621 3.996389 9.299661 10.379057 32 H 1.087513 5.394694 7.608211 3.756226 3.269643 33 H 5.419432 1.079869 4.159414 3.175764 4.550364 34 H 7.678824 5.546216 1.095793 6.915397 8.094464 35 H 6.243550 4.098495 1.093794 5.297276 6.433969 36 H 7.411935 4.796536 2.142049 6.473875 7.802169 37 H 6.385814 5.512583 2.669338 6.412906 7.452806 38 H 4.196062 3.705204 3.011050 4.144439 5.096500 39 H 4.681231 3.099449 4.249419 4.080920 5.262419 40 H 3.835897 5.262711 8.996671 3.315821 2.037298 41 H 4.348025 4.092654 8.077111 2.626076 2.047512 42 H 7.422920 6.190755 3.912345 7.349549 8.490681 43 H 3.029501 4.371330 5.091348 4.089416 4.709902 44 H 11.592784 9.758141 7.181298 10.546184 11.238926 45 H 10.026536 8.739414 5.205655 9.533126 10.326149 46 H 9.370913 5.524245 4.337094 7.284091 8.479432 47 H 12.383115 10.023358 5.930357 11.421383 12.500775 6 7 8 9 10 6 C 0.000000 7 C 4.652221 0.000000 8 C 4.524073 1.549352 0.000000 9 C 3.091270 2.391306 1.536653 0.000000 10 C 2.553399 2.343562 2.371425 1.544894 0.000000 11 N 3.648060 7.972109 8.085939 6.677874 6.056919 12 N 2.682805 7.240788 6.920210 5.394279 5.195141 13 N 1.345739 5.169045 4.625308 3.092417 3.122237 14 N 2.295470 5.326023 5.826232 4.713641 3.664787 15 N 1.378649 3.486719 3.677909 2.524018 1.466925 16 O 5.183854 2.444372 1.413637 2.388419 2.912224 17 O 3.365616 3.648656 2.436579 1.392026 2.485297 18 O 11.030526 8.884799 9.572939 9.967234 10.370349 19 O 9.634243 7.423847 7.782212 8.196668 8.895142 20 O 7.563000 4.838980 6.292943 6.766883 6.252693 21 O 10.167241 6.358875 7.167783 8.179886 8.513852 22 O 11.461223 8.392542 8.970604 9.727374 10.281085 23 O 6.392966 4.517908 5.574782 5.715408 5.625813 24 O 8.215239 4.956390 5.409539 6.196432 6.838355 25 O 3.642549 1.439190 2.386759 2.372613 1.415757 26 O 5.843253 2.399197 3.809939 4.409875 4.122952 27 O 9.323594 6.555878 7.388328 7.963140 8.263696 28 O 8.068321 4.570129 5.690607 6.478495 6.521015 29 P 10.394703 7.784838 8.392865 8.951410 9.460118 30 P 6.743793 3.906893 5.186135 5.652850 5.444171 31 P 8.792925 5.392387 6.191297 7.002526 7.361154 32 H 3.212407 7.098305 6.351025 4.853808 5.147916 33 H 3.227141 3.811783 4.743096 4.137134 2.813813 34 H 6.081874 2.163395 2.816050 3.778021 4.238334 35 H 4.612421 2.176366 2.868447 3.042477 3.318682 36 H 5.555913 1.096282 2.184889 3.297953 3.099858 37 H 5.211285 2.217374 1.098623 2.191027 3.340678 38 H 3.000188 2.711807 2.147884 1.103903 2.150849 39 H 2.989244 2.962923 2.814871 2.172694 1.097039 40 H 4.420609 8.838139 8.858972 7.408889 6.910794 41 H 3.999924 7.968852 8.273564 6.958321 6.191828 42 H 6.108418 2.744236 1.950949 3.235169 3.761868 43 H 2.716426 4.281188 3.264495 1.911017 2.681341 44 H 10.463830 8.698426 9.387720 9.638270 10.000656 45 H 9.008070 6.596813 6.879123 7.363200 8.127683 46 H 7.347477 5.230209 6.688253 6.963352 6.311126 47 H 10.876213 7.193397 7.900887 8.884650 9.314672 11 12 13 14 15 11 N 0.000000 12 N 2.323800 0.000000 13 N 4.167696 2.411639 0.000000 14 N 3.067425 3.717022 3.589916 0.000000 15 N 4.623639 4.039059 2.458195 2.260812 0.000000 16 O 8.822357 7.556951 5.174978 6.575325 4.356841 17 O 6.883081 5.212753 2.820155 5.403788 3.265353 18 O 12.415448 12.435374 11.557489 10.763947 10.446917 19 O 11.471077 11.056222 9.934469 9.863665 9.133546 20 O 9.424838 9.788337 8.584823 6.692134 6.423564 21 O 12.633079 12.329710 10.717702 10.176512 9.169887 22 O 13.507106 13.206461 11.887350 11.512705 10.716342 23 O 8.139670 8.268860 7.219659 5.891625 5.581164 24 O 10.755294 10.175283 8.571941 8.602762 7.431154 25 O 6.835172 6.313780 4.416411 4.058037 2.322694 26 O 8.462349 8.283471 6.663509 5.675693 4.653384 27 O 11.212536 11.131520 9.927666 9.112592 8.530949 28 O 10.410299 10.293785 8.792324 7.840695 7.012517 29 P 12.215398 12.004735 10.852727 10.362798 9.732300 30 P 8.877004 8.937563 7.607723 6.279163 5.694493 31 P 11.147060 10.848350 9.342095 8.816470 7.881611 32 H 4.379919 2.057210 2.059879 5.116034 4.485371 33 H 5.198176 5.512119 4.507420 2.131566 2.142834 34 H 9.110549 8.417864 6.508381 6.639128 5.095584 35 H 7.394877 6.835586 5.170061 5.046971 3.740657 36 H 8.862360 8.194900 6.095871 6.090974 4.317620 37 H 8.685529 7.422530 5.172378 6.578788 4.503572 38 H 6.319938 5.104158 3.042137 4.511044 2.612191 39 H 6.428346 5.495244 3.403964 4.151713 2.098559 40 H 1.009036 2.505631 4.712583 4.065845 5.508421 41 H 1.008646 3.234248 4.770144 2.788360 4.725711 42 H 9.735562 8.502600 6.122561 7.396639 5.218349 43 H 6.061663 4.274163 1.916851 4.926409 3.001857 44 H 11.643303 11.740506 11.007638 10.130139 9.954183 45 H 11.097756 10.546872 9.263996 9.388011 8.472624 46 H 8.876260 9.448947 8.454924 6.213717 6.267741 47 H 13.270928 12.938775 11.372898 10.928756 9.943168 16 17 18 19 20 16 O 0.000000 17 O 2.693490 0.000000 18 O 10.835257 11.087115 0.000000 19 O 9.036346 9.165177 2.510111 0.000000 20 O 7.226179 8.158146 6.440727 6.472524 0.000000 21 O 8.049609 9.350676 4.593029 4.183497 4.662419 22 O 10.044241 10.797329 2.597978 2.650874 6.594175 23 O 6.849650 7.034690 5.141582 4.648301 2.641367 24 O 6.524914 7.263611 4.572309 2.886690 4.884040 25 O 3.061495 3.606153 9.560440 8.276129 4.965673 26 O 4.797596 5.785655 7.111259 6.208672 2.488390 27 O 8.575433 9.177136 2.551617 2.564752 4.254130 28 O 6.702234 7.790046 5.092653 4.604560 2.444326 29 P 9.590838 10.047585 1.590447 1.593789 5.918077 30 P 6.292396 7.028054 5.743249 5.259002 1.597977 31 P 7.260974 8.202121 4.061885 3.259593 3.942280 32 H 6.823683 4.193000 12.771327 11.050018 10.467699 33 H 5.431335 5.182355 10.009826 9.169058 5.039180 34 H 3.918072 4.973188 6.981934 5.425640 4.271977 35 H 4.221730 4.355889 7.081451 5.632951 4.189465 36 H 2.529803 4.407903 9.267660 7.910676 4.837960 37 H 2.085429 2.881565 9.038002 7.078191 6.516719 38 H 3.319108 2.077707 9.142863 7.367641 6.466927 39 H 2.804131 2.615847 11.402022 9.909256 7.013988 40 H 9.598676 7.500514 12.958079 11.996769 10.316732 41 H 9.052339 7.339032 12.119345 11.361082 8.927818 42 H 0.969026 3.578159 10.777763 8.980233 7.265879 43 H 3.618432 0.985090 11.364741 9.493432 8.502064 44 H 10.702624 10.753100 0.972737 2.622801 6.283127 45 H 8.105824 8.311308 3.358856 0.992091 6.172850 46 H 7.648241 8.347382 6.765094 6.929981 0.971658 47 H 8.808835 10.010674 4.155229 3.854271 5.500258 21 22 23 24 25 21 O 0.000000 22 O 2.901694 0.000000 23 O 4.738082 5.768094 0.000000 24 O 2.644844 3.569119 3.651100 0.000000 25 O 7.410963 9.384860 4.731308 6.045470 0.000000 26 O 4.777956 6.858711 2.624833 3.945646 2.857403 27 O 2.565915 2.571412 3.258446 2.570413 7.308250 28 O 2.439822 4.549516 2.632702 2.615669 5.340503 29 P 3.288343 1.481007 4.660181 3.138026 8.632127 30 P 4.066837 5.813831 1.473338 3.528400 4.282075 31 P 1.589732 3.118266 3.316261 1.488795 6.350459 32 H 12.358078 13.228763 8.846577 10.030547 6.457198 33 H 8.680914 10.418750 4.879357 7.457044 2.489595 34 H 4.414487 6.276815 3.521555 2.808001 3.382081 35 H 5.572823 7.019618 2.768502 3.696402 2.685758 36 H 6.239996 8.554109 5.054480 5.246095 2.055265 37 H 6.687366 8.301015 5.551894 4.749997 3.308322 38 H 7.804045 9.089331 5.032985 5.641647 2.749918 39 H 9.300890 11.206424 6.638699 7.733742 2.074689 40 H 13.404682 14.134141 8.902183 11.445439 7.750584 41 H 12.386833 13.294680 7.793451 10.664198 6.783420 42 H 7.664548 9.766704 7.062661 6.336647 3.640440 43 H 9.964718 11.281788 7.240214 7.802574 3.976607 44 H 5.116487 3.434785 4.727825 4.732869 9.256626 45 H 3.852179 2.978142 4.351916 2.061671 7.529405 46 H 5.531680 7.238226 2.741921 5.588415 5.101693 47 H 0.989905 2.082277 5.344482 2.960612 8.269369 26 27 28 29 30 26 O 0.000000 27 O 4.702520 0.000000 28 O 2.529041 2.554466 0.000000 29 P 6.184865 1.664735 4.089045 0.000000 30 P 1.595175 3.425070 1.646442 5.015315 0.000000 31 P 3.764922 1.636642 1.591254 2.764637 2.929690 32 H 8.583573 11.406873 10.555132 12.145146 9.412261 33 H 3.964501 8.016779 6.307605 9.438580 4.803357 34 H 2.080551 4.659929 2.987881 5.750762 2.940009 35 H 2.083075 5.002534 3.667731 6.143627 2.800255 36 H 2.579924 6.821964 4.589589 8.103949 4.149555 37 H 4.057394 6.949383 5.504133 7.784009 5.243207 38 H 4.223804 7.293332 6.093261 8.208447 5.219780 39 H 4.915917 9.233009 7.355276 10.449423 6.334052 40 H 9.354553 11.894503 11.231612 12.812086 9.721337 41 H 8.206552 10.920788 10.104681 11.991340 8.521290 42 H 4.888972 8.469181 6.545790 9.452326 6.363482 43 H 6.242258 9.567600 8.294443 10.429888 7.390950 44 H 6.939853 2.753218 5.177792 2.167680 5.548313 45 H 5.576738 2.637599 4.159553 2.147240 4.832446 46 H 2.997806 4.793572 3.297496 6.429792 2.147679 47 H 5.667334 2.644013 3.297593 2.837702 4.868486 31 32 33 34 35 31 P 0.000000 32 H 10.933213 0.000000 33 H 7.493211 6.437206 0.000000 34 H 3.384468 8.240065 5.253795 0.000000 35 H 4.218525 6.908420 3.982938 1.783809 0.000000 36 H 5.519352 8.042674 4.350411 2.512733 3.065042 37 H 5.725848 6.711413 5.588517 2.516272 2.892252 38 H 6.496166 4.695916 4.149732 3.552295 2.468033 39 H 8.245244 5.327383 3.333050 5.030903 4.335634 40 H 11.890218 4.485828 6.193987 9.908445 8.180898 41 H 10.923714 5.266545 4.866488 9.066934 7.340884 42 H 7.045810 7.748915 6.092986 3.854050 4.554520 43 H 8.724386 3.219230 5.092447 5.607005 4.711829 44 H 4.314931 12.166307 9.524173 6.917888 6.772202 45 H 2.810172 10.429313 8.621440 4.570481 4.905454 46 H 4.707807 10.307474 4.691918 4.901026 4.484510 47 H 2.128631 12.928056 9.525824 5.160746 6.271740 36 37 38 39 40 36 H 0.000000 37 H 2.793098 0.000000 38 H 3.768053 2.409367 0.000000 39 H 3.432846 3.868740 3.045054 0.000000 40 H 9.759104 9.402361 7.010032 7.272536 0.000000 41 H 8.813906 8.903207 6.583580 6.608176 1.743707 42 H 2.512716 2.277421 4.048754 3.678999 10.523184 43 H 5.122819 3.716554 2.280665 2.839736 6.623145 44 H 9.172711 8.905197 8.758490 11.058448 12.155187 45 H 7.077900 6.136322 6.582656 9.113487 11.655328 46 H 5.333837 6.997796 6.623663 7.079293 9.764062 47 H 7.128108 7.329395 8.446784 10.129855 14.004011 41 42 43 44 45 41 H 0.000000 42 H 9.931795 0.000000 43 H 6.595755 4.532073 0.000000 44 H 11.337836 10.732228 10.953709 0.000000 45 H 11.033813 8.029399 8.693902 3.455570 0.000000 46 H 8.305096 7.792864 8.588102 6.487690 6.696685 47 H 13.040193 8.414948 10.612417 4.821336 3.670459 46 47 46 H 0.000000 47 H 6.321375 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.999921 -1.093702 -1.953149 2 6 0 3.684393 -0.497768 1.693215 3 6 0 -0.108015 1.385471 0.241335 4 6 0 5.027043 -1.602729 0.479537 5 6 0 5.905107 -2.516741 -0.140181 6 6 0 4.721574 -0.449592 -0.250371 7 6 0 1.060276 2.346779 0.396441 8 6 0 1.666330 2.812537 -0.951246 9 6 0 2.778528 1.773949 -1.164911 10 6 0 3.273429 1.583840 0.286168 11 7 0 6.305296 -3.656483 0.467971 12 7 0 6.380537 -2.236262 -1.369788 13 7 0 5.182396 -0.146096 -1.477785 14 7 0 4.374830 -1.614070 1.697177 15 7 0 3.849842 0.260462 0.547488 16 8 0 2.272693 4.083185 -0.824171 17 8 0 3.740517 2.202847 -2.075052 18 8 0 -6.023637 -2.886132 -0.775936 19 8 0 -4.609473 -1.563977 -2.373654 20 8 0 -1.930943 -0.077010 3.327922 21 8 0 -5.238489 1.475220 0.431568 22 8 0 -6.698972 -0.416106 -1.214550 23 8 0 -1.474592 -1.335304 1.050806 24 8 0 -3.336810 0.780297 -1.270166 25 8 0 2.136469 1.720988 1.118563 26 8 0 -0.613788 1.089742 1.568411 27 8 0 -4.579044 -0.985462 0.124815 28 8 0 -3.103671 0.713327 1.334232 29 15 0 -5.592417 -1.396826 -1.130253 30 15 0 -1.708091 -0.057280 1.745684 31 15 0 -4.010015 0.546559 0.036996 32 1 0 6.406578 -0.914110 -2.945652 33 1 0 3.036844 -0.154355 2.486225 34 1 0 -0.909103 1.847229 -0.346711 35 1 0 0.198295 0.452785 -0.241011 36 1 0 0.729412 3.212810 0.981552 37 1 0 0.936345 2.792944 -1.772044 38 1 0 2.300814 0.829139 -1.477520 39 1 0 4.020554 2.351905 0.521486 40 1 0 6.834448 -4.328271 -0.067616 41 1 0 5.864677 -3.942131 1.329149 42 1 0 1.575784 4.756363 -0.811446 43 1 0 4.385877 1.462426 -2.150492 44 1 0 -5.274188 -3.505205 -0.739986 45 1 0 -4.009666 -0.776710 -2.442121 46 1 0 -1.437201 -0.804992 3.740695 47 1 0 -6.025530 1.215333 -0.109670 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2065483 0.0516284 0.0485877 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3991.0875637389 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66922609 A.U. after 12 cycles Convg = 0.7279D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005162121 RMS 0.000840950 Step number 27 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.21D-01 RLast= 2.52D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00263 0.00359 0.00511 0.00556 0.00603 Eigenvalues --- 0.00968 0.01322 0.01751 0.01911 0.02111 Eigenvalues --- 0.02189 0.02239 0.02339 0.02367 0.02482 Eigenvalues --- 0.02515 0.02790 0.02875 0.03167 0.03196 Eigenvalues --- 0.03419 0.04239 0.04408 0.04524 0.04948 Eigenvalues --- 0.05220 0.05291 0.05331 0.05445 0.05451 Eigenvalues --- 0.05495 0.05582 0.05611 0.05647 0.05678 Eigenvalues --- 0.05962 0.06049 0.06161 0.06516 0.07358 Eigenvalues --- 0.07714 0.09332 0.10362 0.11640 0.13022 Eigenvalues --- 0.13702 0.13790 0.13856 0.14627 0.14713 Eigenvalues --- 0.15102 0.15246 0.15752 0.15923 0.15943 Eigenvalues --- 0.15993 0.16000 0.16003 0.16009 0.16064 Eigenvalues --- 0.16128 0.16213 0.16526 0.16822 0.17422 Eigenvalues --- 0.17993 0.18585 0.18838 0.20506 0.20896 Eigenvalues --- 0.21541 0.21782 0.22149 0.22382 0.23219 Eigenvalues --- 0.23281 0.23664 0.23758 0.24545 0.24947 Eigenvalues --- 0.25006 0.25053 0.25353 0.25899 0.26217 Eigenvalues --- 0.27608 0.28353 0.29316 0.33904 0.34039 Eigenvalues --- 0.34179 0.34195 0.34245 0.34298 0.37336 Eigenvalues --- 0.38868 0.39298 0.39650 0.39938 0.41144 Eigenvalues --- 0.42272 0.43289 0.44014 0.44325 0.46729 Eigenvalues --- 0.48164 0.50264 0.51089 0.51152 0.51707 Eigenvalues --- 0.52167 0.53218 0.54185 0.55309 0.56320 Eigenvalues --- 0.58775 0.61321 0.62213 0.64608 0.72726 Eigenvalues --- 0.76814 0.77063 0.77528 0.79245 0.91936 Eigenvalues --- 0.93862 0.94705 0.95991 0.98463 0.98733 Eigenvalues --- 0.98976 0.99494 0.99764 1.00743 1.01846 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.426 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.82098 0.10034 -0.07662 0.17931 -0.02402 Cosine: 0.941 > 0.670 Length: 1.039 GDIIS step was calculated using 5 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.05646059 RMS(Int)= 0.00077255 Iteration 2 RMS(Cart)= 0.00177009 RMS(Int)= 0.00001662 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00001660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001660 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52872 -0.00024 -0.00006 -0.00043 -0.00048 2.52824 R2 2.52989 0.00004 -0.00004 0.00016 0.00013 2.53001 R3 2.05510 0.00003 -0.00002 0.00025 0.00023 2.05533 R4 2.48041 -0.00045 -0.00037 -0.00044 -0.00081 2.47960 R5 2.61505 0.00100 0.00082 0.00126 0.00207 2.61712 R6 2.04066 -0.00003 -0.00004 0.00016 0.00012 2.04078 R7 2.87405 -0.00010 -0.00063 0.00058 -0.00004 2.87400 R8 2.74134 0.00110 -0.00051 0.00382 0.00331 2.74464 R9 2.07075 0.00015 0.00035 -0.00018 0.00017 2.07092 R10 2.06697 -0.00005 0.00014 -0.00066 -0.00052 2.06645 R11 2.66610 0.00003 -0.00017 0.00035 0.00018 2.66628 R12 2.64278 -0.00021 -0.00031 -0.00014 -0.00046 2.64232 R13 2.61039 0.00047 0.00076 -0.00018 0.00058 2.61098 R14 2.55568 0.00017 0.00020 0.00023 0.00043 2.55611 R15 2.54702 -0.00013 -0.00005 -0.00031 -0.00036 2.54666 R16 2.54308 0.00009 -0.00048 0.00073 0.00024 2.54332 R17 2.60527 0.00079 0.00061 0.00053 0.00114 2.60641 R18 2.92785 -0.00119 0.00145 -0.00806 -0.00661 2.92124 R19 2.71967 0.00065 -0.00030 0.00314 0.00284 2.72252 R20 2.07167 -0.00008 0.00013 -0.00047 -0.00034 2.07133 R21 2.90385 0.00019 0.00038 -0.00016 0.00021 2.90406 R22 2.67139 0.00090 -0.00099 0.00504 0.00405 2.67544 R23 2.07610 0.00002 0.00019 -0.00022 -0.00003 2.07607 R24 2.91943 0.00086 -0.00109 0.00546 0.00438 2.92380 R25 2.63055 -0.00088 0.00038 -0.00358 -0.00320 2.62735 R26 2.08608 0.00005 -0.00047 0.00131 0.00085 2.08692 R27 2.77209 0.00021 0.00030 -0.00021 0.00009 2.77218 R28 2.67539 0.00012 -0.00068 0.00232 0.00165 2.67704 R29 2.07310 -0.00004 0.00018 -0.00057 -0.00038 2.07272 R30 1.90680 0.00001 0.00023 -0.00010 0.00013 1.90693 R31 1.90607 0.00005 0.00020 0.00001 0.00022 1.90628 R32 1.83119 0.00020 0.00009 0.00035 0.00043 1.83163 R33 1.86155 0.00052 -0.00003 0.00122 0.00119 1.86274 R34 3.00551 -0.00133 -0.00053 -0.00143 -0.00196 3.00355 R35 1.83821 0.00029 0.00031 0.00023 0.00054 1.83875 R36 3.01182 0.00140 0.00033 0.00143 0.00176 3.01359 R37 1.87478 -0.00471 0.00136 -0.00766 -0.00630 1.86848 R38 3.01974 0.00035 -0.00015 0.00071 0.00056 3.02030 R39 1.83617 0.00028 0.00053 -0.00020 0.00034 1.83650 R40 3.00416 -0.00030 -0.00044 -0.00035 -0.00079 3.00336 R41 1.87065 -0.00279 0.00061 -0.00403 -0.00342 1.86723 R42 2.79870 -0.00143 0.00047 -0.00164 -0.00117 2.79753 R43 2.78420 0.00021 0.00000 0.00040 0.00041 2.78461 R44 2.81341 -0.00255 0.00111 -0.00357 -0.00246 2.81095 R45 3.01444 -0.00000 0.00091 -0.00051 0.00040 3.01484 R46 3.14589 -0.00453 0.00073 -0.00363 -0.00290 3.14299 R47 3.09280 -0.00238 0.00050 -0.00185 -0.00135 3.09145 R48 3.11132 0.00094 -0.00040 0.00240 0.00199 3.11332 R49 3.00703 0.00436 0.00016 0.00434 0.00450 3.01154 A1 2.24371 -0.00022 0.00031 -0.00145 -0.00114 2.24257 A2 2.01807 0.00016 0.00002 0.00084 0.00086 2.01893 A3 2.02140 0.00006 -0.00033 0.00061 0.00028 2.02169 A4 1.98843 -0.00003 0.00004 -0.00013 -0.00019 1.98824 A5 2.19404 0.00006 -0.00010 0.00080 0.00067 2.19471 A6 2.10070 -0.00002 0.00002 -0.00059 -0.00061 2.10010 A7 1.87903 -0.00021 0.00016 -0.00221 -0.00204 1.87699 A8 1.92832 0.00011 -0.00029 0.00073 0.00044 1.92876 A9 1.94854 0.00023 -0.00075 0.00304 0.00229 1.95083 A10 1.89858 0.00014 -0.00041 0.00174 0.00133 1.89991 A11 1.90416 -0.00017 0.00023 -0.00185 -0.00163 1.90254 A12 1.90435 -0.00010 0.00105 -0.00149 -0.00044 1.90391 A13 2.02737 -0.00005 0.00027 -0.00075 -0.00048 2.02688 A14 2.31275 0.00010 -0.00038 0.00156 0.00121 2.31396 A15 1.94304 -0.00006 0.00009 -0.00081 -0.00074 1.94230 A16 2.13248 -0.00004 0.00033 -0.00053 -0.00019 2.13229 A17 2.07767 0.00009 -0.00031 0.00079 0.00047 2.07814 A18 2.07286 -0.00005 -0.00001 -0.00024 -0.00024 2.07261 A19 2.19838 -0.00013 0.00016 -0.00042 -0.00025 2.19813 A20 1.83458 0.00016 0.00002 0.00103 0.00103 1.83561 A21 2.25005 -0.00003 -0.00028 -0.00045 -0.00069 2.24936 A22 1.98426 -0.00007 -0.00018 0.00023 0.00005 1.98431 A23 1.92917 -0.00020 -0.00124 -0.00141 -0.00266 1.92651 A24 1.89855 0.00001 0.00103 -0.00202 -0.00099 1.89756 A25 1.84903 0.00020 0.00097 -0.00169 -0.00071 1.84831 A26 1.92286 0.00013 -0.00168 0.00618 0.00450 1.92736 A27 1.87694 -0.00006 0.00114 -0.00132 -0.00019 1.87675 A28 1.77306 0.00017 -0.00057 0.00004 -0.00052 1.77254 A29 1.93885 0.00009 0.00052 0.00034 0.00086 1.93971 A30 1.96557 -0.00009 -0.00088 0.00181 0.00093 1.96649 A31 1.88552 -0.00009 0.00034 -0.00054 -0.00020 1.88532 A32 1.94441 -0.00008 -0.00001 0.00036 0.00035 1.94476 A33 1.94787 0.00001 0.00054 -0.00188 -0.00134 1.94653 A34 1.75629 0.00008 0.00049 -0.00117 -0.00068 1.75561 A35 1.96368 0.00025 -0.00098 0.00550 0.00451 1.96819 A36 1.88035 -0.00016 0.00091 -0.00337 -0.00247 1.87788 A37 2.01601 -0.00014 -0.00233 0.00528 0.00294 2.01895 A38 1.87475 -0.00005 0.00062 -0.00481 -0.00418 1.87057 A39 1.95801 -0.00000 0.00138 -0.00208 -0.00069 1.95732 A40 1.98692 -0.00007 -0.00058 -0.00037 -0.00095 1.98596 A41 1.85778 -0.00045 -0.00041 -0.00203 -0.00242 1.85536 A42 1.91080 0.00036 -0.00196 0.00658 0.00463 1.91543 A43 1.87362 0.00046 -0.00033 0.00275 0.00242 1.87603 A44 1.90265 -0.00020 0.00039 -0.00008 0.00033 1.90298 A45 1.93156 -0.00011 0.00304 -0.00738 -0.00434 1.92721 A46 2.06868 0.00004 -0.00084 0.00063 -0.00018 2.06851 A47 2.08672 -0.00003 -0.00052 -0.00021 -0.00070 2.08601 A48 2.08717 -0.00002 -0.00069 -0.00010 -0.00076 2.08641 A49 2.06583 0.00009 -0.00010 0.00056 0.00047 2.06630 A50 1.95340 0.00021 -0.00034 0.00129 0.00094 1.95433 A51 1.81184 0.00030 0.00000 0.00102 0.00097 1.81281 A52 1.84684 -0.00036 -0.00023 -0.00092 -0.00115 1.84568 A53 2.20783 0.00020 0.00052 -0.00074 -0.00014 2.20769 A54 2.22686 0.00014 -0.00131 0.00094 -0.00030 2.22656 A55 1.89349 -0.00062 -0.00008 -0.00282 -0.00290 1.89059 A56 1.84546 -0.00056 -0.00032 -0.00192 -0.00224 1.84322 A57 1.97718 -0.00033 0.00274 -0.00727 -0.00453 1.97265 A58 1.92142 -0.00167 -0.00793 -0.00131 -0.00925 1.91218 A59 1.93801 -0.00026 -0.00050 -0.00067 -0.00117 1.93684 A60 1.90215 -0.00024 -0.00439 0.00341 -0.00099 1.90116 A61 1.92585 0.00006 -0.00030 0.00037 0.00011 1.92596 A62 2.07994 -0.00056 0.00057 -0.00156 -0.00098 2.07896 A63 1.98504 -0.00516 -0.00348 -0.00252 -0.00599 1.97905 A64 2.26201 -0.00194 0.00844 -0.01669 -0.00825 2.25376 A65 1.81606 0.00049 0.00326 -0.00500 -0.00173 1.81433 A66 2.01550 0.00017 -0.00255 0.00613 0.00358 2.01908 A67 1.80131 0.00213 0.00357 0.00250 0.00606 1.80737 A68 2.07813 0.00034 0.00191 -0.00181 0.00011 2.07824 A69 1.81178 -0.00312 -0.00272 -0.00251 -0.00521 1.80657 A70 1.91145 -0.00006 -0.00316 0.00046 -0.00272 1.90873 A71 2.06961 -0.00038 0.00140 -0.00412 -0.00271 2.06689 A72 1.78706 0.00069 0.00115 0.00279 0.00395 1.79102 A73 1.70622 0.00004 -0.00068 -0.00134 -0.00203 1.70420 A74 2.05172 -0.00021 -0.00002 -0.00200 -0.00201 2.04971 A75 2.00697 0.00002 -0.00137 0.00240 0.00103 2.00799 A76 1.78970 -0.00005 -0.00066 0.00319 0.00253 1.79223 A77 2.06648 0.00021 0.00250 -0.00201 0.00049 2.06697 A78 1.83882 -0.00124 -0.00273 0.00399 0.00128 1.84010 A79 1.74831 0.00054 0.00407 -0.00181 0.00225 1.75056 A80 1.92974 -0.00080 -0.00304 -0.00206 -0.00510 1.92465 A81 2.02836 0.00048 -0.00342 0.00477 0.00136 2.02972 A82 1.82595 0.00085 0.00321 -0.00293 0.00028 1.82622 D1 0.00030 -0.00004 0.00157 -0.00203 -0.00047 -0.00017 D2 -3.13744 -0.00009 -0.00184 -0.00385 -0.00569 3.14005 D3 -0.00051 -0.00000 -0.00040 -0.00119 -0.00159 -0.00210 D4 3.13723 0.00004 0.00301 0.00063 0.00363 3.14087 D5 -0.00950 0.00093 0.00502 0.01899 0.02401 0.01452 D6 3.13707 0.00011 -0.00007 0.00108 0.00098 3.13804 D7 0.00676 -0.00079 -0.00535 -0.01781 -0.02314 -0.01638 D8 -3.07659 -0.00037 0.00542 -0.00516 0.00019 -3.07640 D9 -3.13951 -0.00002 -0.00055 -0.00095 -0.00148 -3.14099 D10 0.06033 0.00040 0.01021 0.01170 0.02185 0.08218 D11 -3.09218 -0.00019 0.00109 -0.01724 -0.01615 -3.10833 D12 1.11429 -0.00026 0.00085 -0.01424 -0.01339 1.10090 D13 -0.94271 -0.00007 -0.00044 -0.01059 -0.01103 -0.95373 D14 -1.02117 -0.00009 0.00053 -0.01605 -0.01551 -1.03668 D15 -3.09788 -0.00015 0.00029 -0.01304 -0.01276 -3.11064 D16 1.12831 0.00004 -0.00100 -0.00939 -0.01039 1.11792 D17 1.10146 0.00001 0.00115 -0.01536 -0.01420 1.08726 D18 -0.97525 -0.00005 0.00091 -0.01235 -0.01144 -0.98669 D19 -3.03225 0.00014 -0.00037 -0.00871 -0.00908 -3.04133 D20 -2.98832 -0.00034 0.00467 -0.01549 -0.01082 -2.99914 D21 1.20487 -0.00043 0.00516 -0.01607 -0.01092 1.19395 D22 -0.87082 -0.00029 0.00399 -0.01422 -0.01022 -0.88104 D23 3.11558 0.00019 0.00092 0.00318 0.00410 3.11969 D24 -0.00571 0.00004 0.00002 0.00191 0.00193 -0.00378 D25 -0.03582 -0.00003 -0.00097 0.00352 0.00256 -0.03326 D26 3.12607 -0.00019 -0.00188 0.00225 0.00039 3.12646 D27 0.00590 -0.00010 0.00125 -0.00568 -0.00445 0.00145 D28 3.12889 0.00010 -0.00177 0.00322 0.00145 3.13034 D29 -3.12793 0.00008 0.00275 -0.00596 -0.00324 -3.13117 D30 -0.00494 0.00028 -0.00027 0.00294 0.00266 -0.00228 D31 -3.12338 -0.00051 -0.00100 -0.01349 -0.01450 -3.13788 D32 0.00876 -0.00072 -0.00282 -0.01316 -0.01599 -0.00723 D33 3.00316 -0.00005 -0.00283 -0.00016 -0.00300 3.00017 D34 0.16497 -0.00004 0.00433 -0.00131 0.00303 0.16800 D35 -0.15867 0.00011 -0.00193 0.00111 -0.00082 -0.15950 D36 -2.99687 0.00012 0.00524 -0.00003 0.00520 -2.99166 D37 0.00300 0.00002 -0.00126 0.00151 0.00025 0.00325 D38 -3.11900 -0.00013 -0.00214 0.00029 -0.00184 -3.12084 D39 -0.00280 0.00008 -0.00106 0.00518 0.00413 0.00133 D40 -3.12131 -0.00017 0.00267 -0.00587 -0.00320 -3.12451 D41 -0.00081 0.00027 0.00311 0.00810 0.01121 0.01040 D42 3.08170 -0.00015 -0.00757 -0.00481 -0.01244 3.06925 D43 3.12143 0.00048 -0.00000 0.01736 0.01735 3.13878 D44 -0.07925 0.00005 -0.01069 0.00445 -0.00630 -0.08555 D45 -1.60858 0.00015 -0.00453 0.01964 0.01511 -1.59347 D46 2.67283 0.00013 -0.00483 0.02010 0.01527 2.68810 D47 0.47323 0.00012 -0.00528 0.02093 0.01565 0.48887 D48 0.51337 -0.00001 -0.00552 0.01686 0.01134 0.52471 D49 -1.48840 -0.00003 -0.00582 0.01732 0.01149 -1.47691 D50 2.59518 -0.00004 -0.00628 0.01815 0.01187 2.60705 D51 2.53848 0.00009 -0.00450 0.01746 0.01296 2.55145 D52 0.53671 0.00007 -0.00479 0.01791 0.01312 0.54983 D53 -1.66289 0.00006 -0.00525 0.01875 0.01350 -1.64939 D54 2.01051 -0.00005 0.00740 -0.02150 -0.01410 1.99640 D55 -0.14647 0.00003 0.00773 -0.01987 -0.01215 -0.15862 D56 -2.20248 -0.00020 0.00862 -0.02552 -0.01690 -2.21938 D57 -0.65125 -0.00003 0.00136 -0.00797 -0.00661 -0.65786 D58 -2.80689 -0.00004 0.00432 -0.01627 -0.01196 -2.81886 D59 1.30906 -0.00010 0.00257 -0.01488 -0.01232 1.29674 D60 1.38970 0.00012 0.00182 -0.00778 -0.00597 1.38373 D61 -0.76595 0.00010 0.00477 -0.01609 -0.01132 -0.77727 D62 -2.93318 0.00005 0.00302 -0.01470 -0.01168 -2.94486 D63 -2.74805 0.00001 0.00272 -0.01027 -0.00756 -2.75560 D64 1.37949 -0.00000 0.00567 -0.01858 -0.01291 1.36658 D65 -0.78774 -0.00006 0.00392 -0.01719 -0.01326 -0.80101 D66 -1.34511 0.00016 0.00294 0.00566 0.00860 -1.33651 D67 3.00760 -0.00003 0.00317 0.00573 0.00890 3.01651 D68 0.86428 0.00013 0.00261 0.00686 0.00946 0.87374 D69 2.65545 0.00004 0.00267 -0.00355 -0.00088 2.65457 D70 0.59495 -0.00019 0.00366 -0.00539 -0.00173 0.59322 D71 -1.49344 0.00000 0.00134 0.00100 0.00234 -1.49110 D72 -1.50874 0.00034 0.00063 0.00506 0.00569 -1.50306 D73 2.71394 0.00011 0.00162 0.00322 0.00484 2.71878 D74 0.62555 0.00030 -0.00071 0.00962 0.00891 0.63446 D75 0.69086 0.00019 0.00126 0.00224 0.00350 0.69435 D76 -1.36965 -0.00004 0.00225 0.00040 0.00265 -1.36700 D77 2.82515 0.00015 -0.00007 0.00680 0.00672 2.83187 D78 -3.12051 -0.00005 -0.00950 -0.01086 -0.02036 -3.14087 D79 1.15958 -0.00025 -0.00788 -0.01685 -0.02474 1.13484 D80 -0.99685 -0.00007 -0.00802 -0.01276 -0.02078 -1.01764 D81 -2.45007 0.00004 -0.00120 -0.01583 -0.01703 -2.46710 D82 0.76226 0.00057 0.01172 -0.00038 0.01133 0.77359 D83 -0.39869 -0.00026 -0.00225 -0.01675 -0.01899 -0.41768 D84 2.81364 0.00027 0.01067 -0.00130 0.00938 2.82302 D85 1.69434 -0.00023 0.00143 -0.02403 -0.02261 1.67173 D86 -1.37652 0.00029 0.01435 -0.00859 0.00576 -1.37076 D87 -0.28603 0.00006 -0.00709 0.01567 0.00856 -0.27747 D88 -2.41986 0.00014 -0.00600 0.01573 0.00971 -2.41015 D89 1.78882 0.00017 -0.00802 0.01833 0.01032 1.79913 D90 0.81823 -0.00164 0.00323 -0.01443 -0.01123 0.80700 D91 3.12873 -0.00063 0.00668 -0.01650 -0.00982 3.11891 D92 -1.06929 0.00084 0.00382 -0.01093 -0.00708 -1.07637 D93 -2.74114 0.00009 0.03712 -0.00655 0.03055 -2.71059 D94 1.26827 -0.00088 0.03602 -0.00895 0.02709 1.29536 D95 -0.86140 0.00150 0.04114 -0.00638 0.03477 -0.82663 D96 0.54276 -0.00018 0.00010 -0.00875 -0.00866 0.53410 D97 -1.74757 -0.00023 -0.00205 -0.00540 -0.00743 -1.75501 D98 2.70766 -0.00032 -0.00140 -0.00892 -0.01032 2.69734 D99 1.28556 -0.00055 0.02673 0.00817 0.03493 1.32049 D100 -0.88281 0.00141 0.03134 0.00897 0.04031 -0.84250 D101 -2.77426 0.00065 0.02727 0.01163 0.03887 -2.73539 D102 3.10822 -0.00057 -0.01409 -0.00691 -0.02100 3.08722 D103 0.80712 -0.00051 -0.01703 -0.00229 -0.01932 0.78780 D104 -1.41251 -0.00035 -0.01468 -0.00672 -0.02140 -1.43390 D105 -3.11163 -0.00008 -0.00378 0.00436 0.00058 -3.11104 D106 1.28083 -0.00030 -0.00758 0.00975 0.00215 1.28298 D107 -0.95606 0.00133 -0.00637 0.01328 0.00693 -0.94913 D108 1.28894 0.00029 -0.00181 0.00035 -0.00149 1.28746 D109 -0.96323 0.00143 -0.00109 0.00141 0.00034 -0.96289 D110 3.12367 0.00076 0.00280 -0.00130 0.00151 3.12518 D111 -2.56599 -0.00043 -0.02643 -0.00913 -0.03556 -2.60155 D112 -0.35646 -0.00085 -0.02590 -0.01382 -0.03972 -0.39617 D113 1.89147 -0.00115 -0.02733 -0.01232 -0.03965 1.85182 D114 3.03220 -0.00030 -0.03452 0.02725 -0.00731 3.02489 D115 -1.00252 0.00069 -0.03036 0.02627 -0.00407 -1.00659 D116 1.13055 0.00061 -0.03394 0.02441 -0.00952 1.12103 Item Value Threshold Converged? Maximum Force 0.005162 0.002500 NO RMS Force 0.000841 0.001667 YES Maximum Displacement 0.328960 0.010000 NO RMS Displacement 0.056620 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361967 0.000000 3 C 6.939585 4.477504 0.000000 4 C 2.669874 2.121252 5.938639 0.000000 5 C 2.306644 3.517934 7.172460 1.410932 0.000000 6 C 2.225388 2.203935 5.178203 1.398258 2.384048 7 C 6.465661 4.089992 1.520857 5.602959 6.891043 8 C 5.925809 4.699455 2.567505 5.735512 6.863722 9 C 4.390358 3.768494 3.221362 4.382831 5.412869 10 C 4.429320 2.546856 3.380306 3.642963 4.891132 11 N 3.538724 4.284482 8.156406 2.419237 1.352636 12 N 1.337886 4.436459 7.596752 2.377917 1.347635 13 N 1.338826 3.525223 5.759204 2.444540 2.815276 14 N 4.030522 1.312146 5.579640 1.381670 2.556912 15 N 3.566257 1.384923 4.112447 2.206123 3.523693 16 O 6.479021 5.412924 3.755701 6.450506 7.563913 17 O 3.994603 4.638226 4.551678 4.758981 5.537901 18 O 12.118357 10.273915 7.296143 11.142648 11.897464 19 O 10.565182 9.271002 5.875985 10.019413 10.774703 20 O 9.527954 5.811428 3.876058 7.606065 8.842351 21 O 11.801346 9.228974 5.154298 10.725868 11.867384 22 O 12.704021 10.761102 6.931171 11.881094 12.806125 23 O 8.039944 5.280624 3.141068 6.525622 7.560941 24 O 9.580445 7.738744 3.574473 8.898299 9.921283 25 O 5.686849 2.773725 2.432024 4.457308 5.815620 26 O 7.781790 4.564510 1.452403 6.317860 7.618072 27 O 10.733289 8.404368 5.013693 9.597596 10.567518 28 O 9.852651 6.898369 3.276164 8.489939 9.680719 29 P 11.569596 9.716954 6.231900 10.709596 11.567995 30 P 8.588820 5.396944 2.628620 6.999371 8.195052 31 P 10.345494 7.938464 3.980474 9.301512 10.390076 32 H 1.087633 5.396325 7.601914 3.757239 3.269966 33 H 5.421039 1.079933 4.165684 3.176615 4.551556 34 H 7.679731 5.550285 1.095883 6.913439 8.094642 35 H 6.231652 4.106563 1.093517 5.291415 6.429077 36 H 7.419528 4.804528 2.141169 6.480604 7.809313 37 H 6.396595 5.525059 2.670770 6.423330 7.465032 38 H 4.212969 3.712525 2.984882 4.153600 5.109430 39 H 4.677330 3.092056 4.245612 4.076529 5.256535 40 H 3.835419 5.264043 8.991761 3.315858 2.037453 41 H 4.347626 4.093900 8.071731 2.625746 2.047403 42 H 7.425473 6.185911 3.915918 7.347580 8.489792 43 H 3.023081 4.360014 5.073312 4.077560 4.699081 44 H 11.475615 9.732311 7.099595 10.484041 11.173293 45 H 9.972829 8.690138 5.076884 9.493379 10.305947 46 H 9.299983 5.469108 4.338428 7.206256 8.396260 47 H 12.409183 10.022584 5.941526 11.425350 12.513104 6 7 8 9 10 6 C 0.000000 7 C 4.654255 0.000000 8 C 4.527674 1.545852 0.000000 9 C 3.095466 2.388162 1.536763 0.000000 10 C 2.553793 2.345609 2.372629 1.547210 0.000000 11 N 3.647828 7.978287 8.092546 6.683953 6.057484 12 N 2.682658 7.245286 6.926583 5.400304 5.194873 13 N 1.345869 5.171017 4.629989 3.097552 3.122075 14 N 2.294948 5.330201 5.829789 4.717402 3.665123 15 N 1.379252 3.486794 3.678382 2.525237 1.466975 16 O 5.183763 2.443874 1.415781 2.390031 2.909884 17 O 3.364073 3.647758 2.438947 1.390331 2.488185 18 O 10.950806 8.811061 9.470545 9.857087 10.294284 19 O 9.566346 7.302452 7.636971 8.065659 8.793841 20 O 7.505895 4.842537 6.293195 6.742868 6.224773 21 O 10.178099 6.367153 7.193772 8.200424 8.523196 22 O 11.418074 8.326431 8.899223 9.659344 10.224664 23 O 6.376047 4.516430 5.562242 5.692882 5.618687 24 O 8.224889 4.893794 5.356153 6.167201 6.808554 25 O 3.646816 1.440694 2.384444 2.373052 1.416630 26 O 5.815849 2.398779 3.807311 4.392908 4.106262 27 O 9.273890 6.505234 7.328356 7.897720 8.213763 28 O 8.062752 4.576716 5.707209 6.485329 6.520439 29 P 10.337861 7.708239 8.300642 8.861008 9.391640 30 P 6.716602 3.907357 5.183640 5.636218 5.430360 31 P 8.786646 5.364274 6.171674 6.985602 7.342769 32 H 3.213310 7.102160 6.357835 4.860247 5.147617 33 H 3.227548 3.821774 4.749257 4.143295 2.814827 34 H 6.077272 2.163762 2.821100 3.773851 4.237563 35 H 4.598430 2.177759 2.861649 3.023238 3.309671 36 H 5.562019 1.096102 2.184943 3.300469 3.107579 37 H 5.218350 2.214908 1.098609 2.191363 3.343629 38 H 3.007685 2.700511 2.146449 1.104351 2.150022 39 H 2.987561 2.966697 2.817815 2.177979 1.096837 40 H 4.420096 8.844194 8.865793 7.414836 6.911159 41 H 3.999118 7.974725 8.279299 6.963366 6.192585 42 H 6.107371 2.738343 1.951073 3.236122 3.756841 43 H 2.704380 4.274918 3.265521 1.908449 2.671670 44 H 10.369594 8.615461 9.267993 9.508470 9.912819 45 H 8.935607 6.453612 6.724753 7.229346 8.012094 46 H 7.279604 5.237071 6.685068 6.932689 6.282305 47 H 10.882638 7.196713 7.923444 8.901329 9.320039 11 12 13 14 15 11 N 0.000000 12 N 2.323662 0.000000 13 N 4.166937 2.410809 0.000000 14 N 3.068875 3.717821 3.589614 0.000000 15 N 4.624965 4.039798 2.458454 2.261245 0.000000 16 O 8.821889 7.556880 5.175804 6.573519 4.354909 17 O 6.880183 5.208747 2.817393 5.402724 3.264849 18 O 12.380555 12.359996 11.458188 10.733636 10.375524 19 O 11.480477 11.022829 9.851288 9.845670 9.056513 20 O 9.351531 9.725767 8.534715 6.621779 6.371270 21 O 12.646100 12.355317 10.740900 10.172442 9.170640 22 O 13.501249 13.184575 11.841609 11.489051 10.666072 23 O 8.137872 8.255066 7.198069 5.893499 5.567985 24 O 10.808962 10.220956 8.586222 8.621826 7.420131 25 O 6.842599 6.319426 4.419834 4.064030 2.325491 26 O 8.436900 8.259275 6.639875 5.647267 4.624716 27 O 11.190589 11.092894 9.872956 9.084864 8.480655 28 O 10.404883 10.297137 8.795593 7.824560 7.001030 29 P 12.205092 11.966426 10.785984 10.339972 9.672624 30 P 8.852073 8.913243 7.583526 6.252586 5.667838 31 P 11.161784 10.861726 9.341216 8.812192 7.864669 32 H 4.380201 2.057630 2.060214 5.117211 4.486340 33 H 5.199610 5.513211 4.508028 2.131591 2.143510 34 H 9.110951 8.418943 6.506769 6.634865 5.087787 35 H 7.393047 6.827433 5.154551 5.044518 3.726269 36 H 8.869711 8.202169 6.102693 6.096128 4.322082 37 H 8.698701 7.434743 5.180457 6.587389 4.506605 38 H 6.332080 5.120107 3.055978 4.514388 2.610496 39 H 6.422574 5.489478 3.401674 4.147477 2.098691 40 H 1.009105 2.505391 4.711511 4.067171 5.509428 41 H 1.008761 3.233730 4.768943 2.789680 4.726716 42 H 9.734329 8.503587 6.124427 7.391714 5.213669 43 H 6.051006 4.265849 1.907787 4.913554 2.989037 44 H 11.601311 11.646896 10.887346 10.098394 9.872737 45 H 11.099634 10.518753 9.185774 9.351065 8.382556 46 H 8.786566 9.368835 8.391417 6.135075 6.210683 47 H 13.279357 12.961083 11.392724 10.919248 9.939106 16 17 18 19 20 16 O 0.000000 17 O 2.703656 0.000000 18 O 10.739510 10.953530 0.000000 19 O 8.885857 9.013397 2.508334 0.000000 20 O 7.236914 8.133085 6.488337 6.481668 0.000000 21 O 8.078961 9.375440 4.589939 4.174018 4.672152 22 O 9.973175 10.719746 2.599497 2.651247 6.608864 23 O 6.843850 7.002792 5.111161 4.629224 2.639682 24 O 6.459833 7.231335 4.559686 2.863666 4.884557 25 O 3.054242 3.607645 9.508364 8.186855 4.949775 26 O 4.802153 5.769313 7.081680 6.139912 2.492739 27 O 8.521954 9.101668 2.555698 2.559010 4.279831 28 O 6.722186 7.797740 5.099756 4.594027 2.443189 29 P 9.500474 9.941776 1.589410 1.594722 5.942537 30 P 6.296795 7.008424 5.739732 5.235139 1.598274 31 P 7.240516 8.183432 4.060782 3.247659 3.950876 32 H 6.824635 4.188771 12.666627 10.980756 10.418527 33 H 5.429248 5.185128 10.006040 9.148644 4.994290 34 H 3.930875 4.968769 6.886103 5.285222 4.281701 35 H 4.218979 4.330260 7.008646 5.545915 4.186137 36 H 2.536641 4.416903 9.195526 7.775459 4.850896 37 H 2.086361 2.879066 8.922758 6.920143 6.526005 38 H 3.321163 2.076109 9.020280 7.242526 6.423208 39 H 2.802583 2.627478 11.327961 9.801204 6.992054 40 H 9.598462 7.496631 12.919055 12.011752 10.242467 41 H 9.051736 7.336000 12.098138 11.381066 8.849687 42 H 0.969256 3.589688 10.683080 8.821740 7.283807 43 H 3.621984 0.985720 11.236834 9.363139 8.459864 44 H 10.590224 10.595026 0.973024 2.612226 6.338896 45 H 7.945074 8.165271 3.345199 0.988758 6.140734 46 H 7.657875 8.312948 6.809008 6.940091 0.971835 47 H 8.836700 10.032068 4.129263 3.848986 5.498030 21 22 23 24 25 21 O 0.000000 22 O 2.883233 0.000000 23 O 4.733680 5.740302 0.000000 24 O 2.643762 3.545131 3.672532 0.000000 25 O 7.412184 9.332804 4.739698 6.004867 0.000000 26 O 4.784386 6.821549 2.623600 3.906834 2.846319 27 O 2.566258 2.567173 3.229647 2.564236 7.269282 28 O 2.443622 4.538794 2.634645 2.617733 5.338012 29 P 3.280719 1.480387 4.634316 3.122423 8.575537 30 P 4.069383 5.796480 1.473553 3.525361 4.277446 31 P 1.589312 3.101927 3.317376 1.487492 6.328257 32 H 12.396501 13.195492 8.826625 10.068404 6.461629 33 H 8.678639 10.400280 4.907956 7.459662 2.497840 34 H 4.437210 6.203999 3.498240 2.736793 3.382296 35 H 5.604966 6.979224 2.761704 3.700825 2.690514 36 H 6.230118 8.473619 5.052494 5.149962 2.056287 37 H 6.727451 8.228645 5.538483 4.702804 3.309577 38 H 7.818449 9.019685 4.993797 5.627300 2.745690 39 H 9.310237 11.147783 6.634844 7.694165 2.072245 40 H 13.421795 14.131801 8.897784 11.507253 7.757982 41 H 12.391049 13.290509 7.794372 10.715060 6.791060 42 H 7.694051 9.691849 7.056626 6.256988 3.627562 43 H 9.988718 11.214355 7.204478 7.788397 3.968584 44 H 5.116641 3.433819 4.699875 4.720083 9.199133 45 H 3.835662 2.980454 4.309458 2.027741 7.416255 46 H 5.536410 7.249310 2.736394 5.591858 5.092496 47 H 0.988097 2.056920 5.323661 2.972021 8.266423 26 27 28 29 30 26 O 0.000000 27 O 4.675199 0.000000 28 O 2.532601 2.556036 0.000000 29 P 6.144848 1.663198 4.086391 0.000000 30 P 1.595387 3.414978 1.647497 5.002139 0.000000 31 P 3.746954 1.635926 1.593636 2.757331 2.927082 32 H 8.563930 11.357907 10.568221 12.085846 9.392093 33 H 3.950652 8.005897 6.299343 9.426474 4.797106 34 H 2.083101 4.593949 3.007432 5.657884 2.936932 35 H 2.083215 4.960612 3.695238 6.085585 2.803370 36 H 2.582649 6.766461 4.583812 8.018470 4.149599 37 H 4.061159 6.887699 5.532943 7.685017 5.246660 38 H 4.191268 7.217466 6.090422 8.113781 5.187251 39 H 4.904041 9.184817 7.355357 10.379502 6.323989 40 H 9.329102 11.872459 11.228345 12.803270 9.695920 41 H 8.179541 10.902416 10.092975 11.987891 8.494433 42 H 4.895316 8.416011 6.566406 9.358963 6.369807 43 H 6.215975 9.495168 8.296924 10.334570 7.362830 44 H 6.908127 2.758743 5.189136 2.163970 5.548464 45 H 5.476567 2.607297 4.122061 2.139292 4.776493 46 H 3.005016 4.813214 3.294510 6.450940 2.147288 47 H 5.665137 2.626365 3.292665 2.818900 4.858706 31 32 33 34 35 31 P 0.000000 32 H 10.947072 0.000000 33 H 7.489403 6.438815 0.000000 34 H 3.357231 8.243841 5.260120 0.000000 35 H 4.225056 6.897349 3.998854 1.783379 0.000000 36 H 5.471348 8.050578 4.358415 2.508223 3.065527 37 H 5.714845 6.723216 5.600736 2.525590 2.890237 38 H 6.477732 4.715843 4.154048 3.535952 2.434637 39 H 8.224260 5.322497 3.325687 5.033964 4.328497 40 H 11.909008 4.485882 6.195781 9.909098 8.178211 41 H 10.934848 5.266553 4.868395 9.065071 7.339655 42 H 7.020951 7.752900 6.086215 3.868078 4.553310 43 H 8.710594 3.216896 5.081677 5.601078 4.684245 44 H 4.316250 12.035424 9.523906 6.809044 6.684522 45 H 2.779659 10.375846 8.571837 4.410474 4.805928 46 H 4.714315 10.240389 4.651540 4.904673 4.472626 47 H 2.126286 12.964670 9.518901 5.174696 6.294585 36 37 38 39 40 36 H 0.000000 37 H 2.788848 0.000000 38 H 3.759563 2.411861 0.000000 39 H 3.445482 3.871903 3.047757 0.000000 40 H 9.766421 9.415965 7.023099 7.266648 0.000000 41 H 8.820521 8.915185 6.592030 6.603351 1.743480 42 H 2.509728 2.278929 4.049791 3.674539 10.522849 43 H 5.124564 3.720055 2.284699 2.834545 6.613117 44 H 9.095399 8.768988 8.613899 10.973115 12.106994 45 H 6.915404 5.975665 6.460446 8.989796 11.666679 46 H 5.355997 7.000054 6.569425 7.058779 9.671478 47 H 7.114418 7.366041 8.456945 10.136192 14.016813 41 42 43 44 45 41 H 0.000000 42 H 9.929549 0.000000 43 H 6.583754 4.538543 0.000000 44 H 11.314731 10.621746 10.800672 0.000000 45 H 11.040406 7.859318 8.571898 3.429253 0.000000 46 H 8.211709 7.810396 8.533742 6.541795 6.665019 47 H 13.038961 8.444165 10.634133 4.798358 3.672797 46 47 46 H 0.000000 47 H 6.311569 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.990837 -1.048889 -1.968754 2 6 0 3.690185 -0.484068 1.693859 3 6 0 -0.128486 1.355809 0.251416 4 6 0 5.031024 -1.576908 0.466032 5 6 0 5.920226 -2.476833 -0.158617 6 6 0 4.705672 -0.427934 -0.261382 7 6 0 1.022486 2.337362 0.408968 8 6 0 1.619270 2.815667 -0.934435 9 6 0 2.735196 1.783561 -1.160506 10 6 0 3.243336 1.592282 0.288309 11 7 0 6.336319 -3.613685 0.444756 12 7 0 6.388318 -2.187071 -1.388677 13 7 0 5.161121 -0.114383 -1.488416 14 7 0 4.382034 -1.598969 1.685596 15 7 0 3.827620 0.270580 0.540765 16 8 0 2.221710 4.089870 -0.800617 17 8 0 3.685559 2.211482 -2.080678 18 8 0 -5.944105 -2.884018 -0.946979 19 8 0 -4.557589 -1.416962 -2.435959 20 8 0 -1.876427 -0.204295 3.339232 21 8 0 -5.273309 1.398991 0.560802 22 8 0 -6.673536 -0.402061 -1.202324 23 8 0 -1.468783 -1.381266 1.011898 24 8 0 -3.363509 0.867381 -1.188350 25 8 0 2.109990 1.724157 1.127936 26 8 0 -0.613502 1.032658 1.581757 27 8 0 -4.542835 -1.015908 0.091385 28 8 0 -3.109660 0.641744 1.407257 29 15 0 -5.548042 -1.363613 -1.187242 30 15 0 -1.694668 -0.127927 1.753163 31 15 0 -4.020479 0.534330 0.103974 32 1 0 6.396433 -0.858393 -2.959787 33 1 0 3.045155 -0.147724 2.492022 34 1 0 -0.944338 1.809673 -0.322476 35 1 0 0.188932 0.434829 -0.245395 36 1 0 0.676694 3.193063 1.000274 37 1 0 0.886456 2.800147 -1.752778 38 1 0 2.256847 0.836247 -1.466070 39 1 0 3.986798 2.363167 0.525063 40 1 0 6.871283 -4.277572 -0.095023 41 1 0 5.898461 -3.909219 1.304139 42 1 0 1.519549 4.757412 -0.772052 43 1 0 4.341766 1.478700 -2.144462 44 1 0 -5.178356 -3.484100 -0.964459 45 1 0 -3.962819 -0.627242 -2.420690 46 1 0 -1.371926 -0.946668 3.711823 47 1 0 -6.061477 1.126026 0.031069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2071527 0.0518593 0.0489909 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3996.7922385521 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66960690 A.U. after 12 cycles Convg = 0.6279D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002890782 RMS 0.000397872 Step number 28 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 1.61D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00266 0.00352 0.00486 0.00514 0.00651 Eigenvalues --- 0.01083 0.01328 0.01576 0.01969 0.02111 Eigenvalues --- 0.02189 0.02239 0.02321 0.02368 0.02479 Eigenvalues --- 0.02544 0.02821 0.02874 0.03124 0.03216 Eigenvalues --- 0.03272 0.04095 0.04243 0.04469 0.04842 Eigenvalues --- 0.05156 0.05275 0.05335 0.05418 0.05472 Eigenvalues --- 0.05495 0.05550 0.05633 0.05637 0.05679 Eigenvalues --- 0.05999 0.06146 0.06294 0.06533 0.07373 Eigenvalues --- 0.07745 0.09370 0.10378 0.11628 0.13115 Eigenvalues --- 0.13698 0.13793 0.13842 0.14663 0.14721 Eigenvalues --- 0.15097 0.15176 0.15764 0.15901 0.15945 Eigenvalues --- 0.15993 0.16000 0.16004 0.16005 0.16060 Eigenvalues --- 0.16133 0.16180 0.16524 0.16888 0.17372 Eigenvalues --- 0.17927 0.18657 0.18828 0.20536 0.21414 Eigenvalues --- 0.21560 0.21656 0.22044 0.22324 0.22600 Eigenvalues --- 0.23615 0.23664 0.23860 0.24539 0.24967 Eigenvalues --- 0.25007 0.25053 0.25861 0.26070 0.26299 Eigenvalues --- 0.27791 0.28552 0.29536 0.33906 0.34038 Eigenvalues --- 0.34179 0.34194 0.34247 0.34300 0.37349 Eigenvalues --- 0.38833 0.39290 0.39426 0.39907 0.41227 Eigenvalues --- 0.42590 0.43285 0.44014 0.44338 0.46689 Eigenvalues --- 0.48166 0.50286 0.51090 0.51151 0.51700 Eigenvalues --- 0.52208 0.53227 0.54194 0.55245 0.56261 Eigenvalues --- 0.58360 0.61320 0.62210 0.64602 0.71668 Eigenvalues --- 0.76527 0.76892 0.77225 0.78841 0.91805 Eigenvalues --- 0.93826 0.94250 0.94731 0.98179 0.98686 Eigenvalues --- 0.99130 0.99475 0.99698 1.00716 1.01353 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.198 < 0.410 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.19549 0.00707 -0.02584 -0.34771 0.04056 DIIS coeff's: 0.01597 0.24868 -0.13422 Cosine: 0.678 > 0.490 Length: 1.351 GDIIS step was calculated using 8 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.04912413 RMS(Int)= 0.00120737 Iteration 2 RMS(Cart)= 0.00209744 RMS(Int)= 0.00004784 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00004783 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004783 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52824 -0.00006 -0.00025 0.00006 -0.00019 2.52804 R2 2.53001 -0.00006 0.00003 -0.00014 -0.00012 2.52989 R3 2.05533 -0.00008 0.00027 -0.00024 0.00003 2.05536 R4 2.47960 -0.00026 -0.00034 -0.00036 -0.00069 2.47890 R5 2.61712 0.00039 0.00043 0.00113 0.00151 2.61863 R6 2.04078 -0.00002 0.00024 -0.00013 0.00011 2.04089 R7 2.87400 0.00014 0.00013 0.00052 0.00065 2.87465 R8 2.74464 0.00036 0.00180 0.00126 0.00306 2.74770 R9 2.07092 0.00004 -0.00027 0.00021 -0.00006 2.07086 R10 2.06645 0.00006 -0.00019 -0.00003 -0.00022 2.06622 R11 2.66628 -0.00004 0.00001 0.00010 0.00012 2.66640 R12 2.64232 -0.00012 0.00008 -0.00056 -0.00045 2.64187 R13 2.61098 0.00027 -0.00016 0.00064 0.00054 2.61152 R14 2.55611 0.00005 0.00027 0.00009 0.00037 2.55648 R15 2.54666 -0.00003 -0.00009 -0.00023 -0.00031 2.54636 R16 2.54332 -0.00026 0.00058 -0.00073 -0.00016 2.54317 R17 2.60641 0.00007 0.00063 0.00008 0.00065 2.60706 R18 2.92124 -0.00015 -0.00253 -0.00182 -0.00438 2.91685 R19 2.72252 0.00003 0.00130 0.00023 0.00152 2.72404 R20 2.07133 -0.00003 -0.00019 -0.00021 -0.00040 2.07093 R21 2.90406 -0.00039 0.00007 -0.00054 -0.00049 2.90357 R22 2.67544 -0.00016 0.00218 0.00033 0.00251 2.67795 R23 2.07607 0.00002 -0.00003 -0.00005 -0.00008 2.07599 R24 2.92380 0.00015 0.00156 0.00180 0.00339 2.92719 R25 2.62735 0.00016 -0.00131 -0.00004 -0.00135 2.62600 R26 2.08692 -0.00001 0.00041 -0.00026 0.00015 2.08708 R27 2.77218 -0.00005 -0.00027 -0.00015 -0.00042 2.77176 R28 2.67704 -0.00016 0.00078 -0.00028 0.00053 2.67757 R29 2.07272 0.00001 -0.00007 -0.00038 -0.00045 2.07227 R30 1.90693 -0.00003 0.00011 -0.00013 -0.00002 1.90692 R31 1.90628 -0.00004 0.00019 -0.00015 0.00004 1.90632 R32 1.83163 0.00008 0.00015 0.00022 0.00037 1.83200 R33 1.86274 0.00037 0.00036 0.00046 0.00082 1.86356 R34 3.00355 -0.00053 -0.00054 -0.00116 -0.00170 3.00185 R35 1.83875 0.00013 0.00009 0.00033 0.00041 1.83916 R36 3.01359 0.00126 -0.00102 0.00068 -0.00035 3.01324 R37 1.86848 -0.00107 -0.00122 -0.00340 -0.00462 1.86386 R38 3.02030 0.00002 0.00015 -0.00033 -0.00018 3.02012 R39 1.83650 0.00011 0.00010 0.00004 0.00014 1.83665 R40 3.00336 -0.00067 -0.00091 -0.00103 -0.00195 3.00142 R41 1.86723 -0.00062 -0.00003 -0.00185 -0.00188 1.86535 R42 2.79753 -0.00033 0.00022 -0.00066 -0.00044 2.79708 R43 2.78461 0.00018 0.00004 0.00044 0.00049 2.78510 R44 2.81095 -0.00036 -0.00013 -0.00135 -0.00149 2.80947 R45 3.01484 -0.00022 -0.00054 -0.00088 -0.00143 3.01342 R46 3.14299 -0.00283 0.00086 -0.00417 -0.00331 3.13968 R47 3.09145 -0.00105 0.00117 -0.00119 -0.00002 3.09143 R48 3.11332 0.00084 0.00242 0.00121 0.00363 3.11695 R49 3.01154 0.00289 0.00067 0.00322 0.00389 3.01543 A1 2.24257 -0.00003 -0.00048 -0.00020 -0.00066 2.24192 A2 2.01893 0.00006 0.00021 0.00042 0.00066 2.01959 A3 2.02169 -0.00003 0.00017 -0.00022 -0.00001 2.02168 A4 1.98824 0.00009 0.00008 0.00015 0.00012 1.98836 A5 2.19471 -0.00002 0.00011 0.00021 0.00037 2.19508 A6 2.10010 -0.00006 -0.00025 -0.00029 -0.00050 2.09960 A7 1.87699 -0.00019 -0.00017 -0.00243 -0.00260 1.87439 A8 1.92876 0.00018 0.00027 0.00246 0.00273 1.93149 A9 1.95083 0.00009 0.00101 0.00108 0.00209 1.95292 A10 1.89991 -0.00005 0.00076 0.00027 0.00104 1.90095 A11 1.90254 -0.00002 -0.00092 -0.00117 -0.00208 1.90045 A12 1.90391 -0.00001 -0.00095 -0.00029 -0.00125 1.90266 A13 2.02688 -0.00000 -0.00006 -0.00044 -0.00051 2.02637 A14 2.31396 -0.00005 0.00023 0.00052 0.00074 2.31469 A15 1.94230 0.00005 -0.00016 -0.00004 -0.00019 1.94211 A16 2.13229 0.00005 -0.00035 0.00013 -0.00022 2.13208 A17 2.07814 -0.00006 0.00039 -0.00018 0.00021 2.07835 A18 2.07261 0.00001 -0.00006 0.00006 0.00000 2.07261 A19 2.19813 0.00007 -0.00064 0.00091 0.00030 2.19843 A20 1.83561 0.00005 0.00014 0.00051 0.00056 1.83617 A21 2.24936 -0.00012 0.00054 -0.00140 -0.00081 2.24855 A22 1.98431 -0.00008 0.00061 -0.00033 0.00027 1.98458 A23 1.92651 0.00017 -0.00096 0.00225 0.00129 1.92780 A24 1.89756 -0.00000 -0.00098 -0.00059 -0.00156 1.89600 A25 1.84831 -0.00001 -0.00020 0.00024 0.00006 1.84837 A26 1.92736 0.00006 0.00146 0.00127 0.00272 1.93007 A27 1.87675 -0.00014 0.00006 -0.00296 -0.00289 1.87385 A28 1.77254 0.00014 -0.00042 0.00063 0.00022 1.77275 A29 1.93971 0.00008 0.00023 0.00037 0.00061 1.94032 A30 1.96649 -0.00006 0.00067 -0.00045 0.00019 1.96669 A31 1.88532 -0.00016 0.00042 -0.00012 0.00030 1.88562 A32 1.94476 -0.00003 -0.00023 -0.00011 -0.00036 1.94440 A33 1.94653 0.00005 -0.00063 -0.00023 -0.00085 1.94568 A34 1.75561 -0.00012 -0.00093 0.00114 0.00030 1.75591 A35 1.96819 -0.00005 0.00290 0.00086 0.00370 1.97189 A36 1.87788 -0.00009 -0.00137 -0.00101 -0.00239 1.87549 A37 2.01895 0.00011 0.00196 -0.00195 -0.00005 2.01890 A38 1.87057 0.00007 -0.00144 0.00092 -0.00050 1.87007 A39 1.95732 0.00006 -0.00139 0.00015 -0.00121 1.95611 A40 1.98596 -0.00006 0.00027 -0.00338 -0.00315 1.98281 A41 1.85536 0.00010 -0.00133 0.00218 0.00096 1.85633 A42 1.91543 0.00000 0.00262 0.00059 0.00324 1.91867 A43 1.87603 -0.00007 0.00047 0.00226 0.00269 1.87872 A44 1.90298 0.00004 0.00072 -0.00103 -0.00027 1.90271 A45 1.92721 -0.00000 -0.00306 -0.00050 -0.00362 1.92360 A46 2.06851 -0.00002 -0.00001 0.00006 0.00005 2.06855 A47 2.08601 0.00002 -0.00032 0.00001 -0.00032 2.08569 A48 2.08641 0.00000 -0.00024 0.00005 -0.00019 2.08621 A49 2.06630 0.00001 0.00006 0.00028 0.00034 2.06664 A50 1.95433 0.00001 0.00070 -0.00037 0.00031 1.95464 A51 1.81281 -0.00005 0.00031 -0.00000 0.00031 1.81312 A52 1.84568 -0.00013 -0.00044 -0.00050 -0.00078 1.84490 A53 2.20769 0.00009 -0.00186 0.00199 0.00054 2.20823 A54 2.22656 0.00004 0.00110 -0.00157 -0.00005 2.22651 A55 1.89059 -0.00029 -0.00055 -0.00172 -0.00226 1.88833 A56 1.84322 0.00051 -0.00233 0.00090 -0.00144 1.84179 A57 1.97265 0.00010 -0.00406 0.00073 -0.00333 1.96931 A58 1.91218 -0.00012 -0.00419 -0.00338 -0.00758 1.90460 A59 1.93684 -0.00034 -0.00008 -0.00197 -0.00204 1.93480 A60 1.90116 -0.00029 -0.00227 -0.00192 -0.00419 1.89697 A61 1.92596 -0.00013 -0.00067 -0.00012 -0.00061 1.92535 A62 2.07896 0.00015 -0.00072 0.00118 0.00046 2.07941 A63 1.97905 -0.00062 -0.00226 0.00249 0.00023 1.97928 A64 2.25376 -0.00144 -0.00793 -0.01544 -0.02337 2.23039 A65 1.81433 0.00087 -0.00207 0.00191 -0.00014 1.81419 A66 2.01908 -0.00063 -0.00049 -0.00022 -0.00072 2.01836 A67 1.80737 0.00064 0.00301 0.00343 0.00647 1.81385 A68 2.07824 0.00025 0.00109 0.00106 0.00214 2.08038 A69 1.80657 -0.00134 0.00026 -0.00488 -0.00465 1.80192 A70 1.90873 0.00020 -0.00137 -0.00138 -0.00274 1.90599 A71 2.06689 0.00009 -0.00179 -0.00029 -0.00209 2.06481 A72 1.79102 -0.00016 0.00040 0.00102 0.00142 1.79244 A73 1.70420 0.00014 -0.00111 0.00078 -0.00034 1.70385 A74 2.04971 0.00007 0.00023 0.00076 0.00099 2.05070 A75 2.00799 -0.00024 0.00095 -0.00413 -0.00320 2.00479 A76 1.79223 0.00012 0.00145 0.00249 0.00394 1.79617 A77 2.06697 0.00014 -0.00111 0.00073 -0.00041 2.06656 A78 1.84010 -0.00104 -0.00019 -0.00063 -0.00086 1.83925 A79 1.75056 0.00073 -0.00129 0.00408 0.00279 1.75335 A80 1.92465 0.00015 0.00041 -0.00075 -0.00035 1.92430 A81 2.02972 -0.00035 -0.00062 0.00057 -0.00007 2.02966 A82 1.82622 0.00036 0.00330 -0.00447 -0.00114 1.82508 D1 -0.00017 -0.00010 -0.00256 -0.00051 -0.00307 -0.00325 D2 3.14005 0.00011 0.00063 -0.00014 0.00050 3.14055 D3 -0.00210 0.00008 0.00067 0.00047 0.00114 -0.00096 D4 3.14087 -0.00014 -0.00253 0.00010 -0.00243 3.13843 D5 0.01452 -0.00024 0.00446 -0.00747 -0.00300 0.01151 D6 3.13804 -0.00003 -0.00030 -0.00283 -0.00313 3.13491 D7 -0.01638 0.00024 -0.00514 0.00653 0.00139 -0.01499 D8 -3.07640 0.00032 -0.00282 0.00773 0.00494 -3.07146 D9 -3.14099 0.00005 -0.00066 0.00217 0.00150 -3.13948 D10 0.08218 0.00013 0.00167 0.00337 0.00505 0.08723 D11 -3.10833 0.00002 -0.00304 0.00734 0.00432 -3.10401 D12 1.10090 -0.00003 -0.00249 0.00567 0.00316 1.10406 D13 -0.95373 0.00004 -0.00145 0.00831 0.00686 -0.94687 D14 -1.03668 -0.00005 -0.00207 0.00760 0.00555 -1.03113 D15 -3.11064 -0.00010 -0.00152 0.00593 0.00439 -3.10624 D16 1.11792 -0.00003 -0.00048 0.00857 0.00809 1.12601 D17 1.08726 0.00012 -0.00240 0.00970 0.00732 1.09458 D18 -0.98669 0.00006 -0.00185 0.00802 0.00616 -0.98054 D19 -3.04133 0.00014 -0.00081 0.01066 0.00985 -3.03148 D20 -2.99914 -0.00022 -0.01267 -0.01643 -0.02911 -3.02824 D21 1.19395 -0.00030 -0.01332 -0.01812 -0.03145 1.16251 D22 -0.88104 -0.00025 -0.01209 -0.01725 -0.02934 -0.91038 D23 3.11969 0.00002 0.00023 0.00086 0.00109 3.12078 D24 -0.00378 0.00003 0.00144 0.00006 0.00150 -0.00228 D25 -0.03326 0.00009 0.00123 0.00566 0.00688 -0.02638 D26 3.12646 0.00009 0.00243 0.00487 0.00729 3.13375 D27 0.00145 -0.00005 -0.00359 -0.00009 -0.00367 -0.00222 D28 3.13034 0.00005 -0.00010 0.00189 0.00179 3.13213 D29 -3.13117 -0.00010 -0.00438 -0.00389 -0.00825 -3.13941 D30 -0.00228 -0.00000 -0.00088 -0.00191 -0.00279 -0.00507 D31 -3.13788 0.00008 -0.00307 0.00102 -0.00204 -3.13992 D32 -0.00723 0.00014 -0.00211 0.00565 0.00354 -0.00369 D33 3.00017 0.00004 -0.00049 0.00058 0.00009 3.00025 D34 0.16800 0.00001 0.00160 0.00016 0.00176 0.16977 D35 -0.15950 0.00003 -0.00169 0.00137 -0.00032 -0.15981 D36 -2.99166 -0.00000 0.00041 0.00095 0.00136 -2.99030 D37 0.00325 0.00004 0.00129 0.00020 0.00148 0.00473 D38 -3.12084 0.00005 0.00245 -0.00057 0.00187 -3.11896 D39 0.00133 0.00000 0.00254 -0.00015 0.00239 0.00372 D40 -3.12451 -0.00012 -0.00177 -0.00262 -0.00439 -3.12890 D41 0.01040 -0.00013 0.00336 -0.00248 0.00088 0.01128 D42 3.06925 -0.00021 0.00077 -0.00347 -0.00268 3.06657 D43 3.13878 -0.00003 0.00696 -0.00040 0.00657 -3.13784 D44 -0.08555 -0.00010 0.00437 -0.00139 0.00301 -0.08255 D45 -1.59347 -0.00007 0.00504 0.00263 0.00769 -1.58578 D46 2.68810 0.00002 0.00468 0.00230 0.00698 2.69508 D47 0.48887 -0.00006 0.00481 0.00266 0.00748 0.49636 D48 0.52471 0.00009 0.00407 0.00540 0.00949 0.53420 D49 -1.47691 0.00018 0.00371 0.00507 0.00879 -1.46812 D50 2.60705 0.00010 0.00384 0.00543 0.00929 2.61634 D51 2.55145 -0.00005 0.00479 0.00268 0.00747 2.55892 D52 0.54983 0.00003 0.00443 0.00235 0.00677 0.55660 D53 -1.64939 -0.00004 0.00456 0.00271 0.00727 -1.64213 D54 1.99640 -0.00000 -0.00254 -0.01185 -0.01440 1.98200 D55 -0.15862 -0.00000 -0.00259 -0.01292 -0.01553 -0.17414 D56 -2.21938 0.00000 -0.00421 -0.01306 -0.01728 -2.23666 D57 -0.65786 -0.00002 -0.00386 0.00368 -0.00020 -0.65805 D58 -2.81886 -0.00004 -0.00704 0.00486 -0.00221 -2.82106 D59 1.29674 -0.00002 -0.00623 0.00483 -0.00140 1.29533 D60 1.38373 0.00007 -0.00362 0.00434 0.00071 1.38444 D61 -0.77727 0.00004 -0.00681 0.00552 -0.00130 -0.77857 D62 -2.94486 0.00006 -0.00599 0.00549 -0.00049 -2.94535 D63 -2.75560 -0.00000 -0.00427 0.00390 -0.00038 -2.75598 D64 1.36658 -0.00003 -0.00745 0.00508 -0.00239 1.36420 D65 -0.80101 -0.00001 -0.00664 0.00505 -0.00158 -0.80259 D66 -1.33651 0.00011 -0.00977 0.01394 0.00418 -1.33234 D67 3.01651 0.00000 -0.00961 0.01308 0.00346 3.01997 D68 0.87374 0.00013 -0.00920 0.01345 0.00425 0.87799 D69 2.65457 -0.00005 0.00187 -0.00912 -0.00726 2.64731 D70 0.59322 0.00001 0.00202 -0.01142 -0.00941 0.58381 D71 -1.49110 -0.00004 0.00503 -0.01239 -0.00741 -1.49851 D72 -1.50306 -0.00013 0.00574 -0.00831 -0.00255 -1.50561 D73 2.71878 -0.00007 0.00589 -0.01061 -0.00470 2.71408 D74 0.63446 -0.00012 0.00890 -0.01158 -0.00270 0.63176 D75 0.69435 0.00008 0.00417 -0.00877 -0.00460 0.68975 D76 -1.36700 0.00014 0.00432 -0.01108 -0.00675 -1.37375 D77 2.83187 0.00008 0.00733 -0.01205 -0.00475 2.82712 D78 -3.14087 0.00010 0.00375 0.00279 0.00659 -3.13429 D79 1.13484 0.00022 0.00156 0.00203 0.00353 1.13838 D80 -1.01764 -0.00000 0.00307 0.00220 0.00527 -1.01237 D81 -2.46710 0.00009 -0.01058 0.01155 0.00091 -2.46619 D82 0.77359 0.00019 -0.00763 0.01291 0.00525 0.77884 D83 -0.41768 0.00012 -0.01177 0.01377 0.00204 -0.41564 D84 2.82302 0.00023 -0.00882 0.01513 0.00637 2.82939 D85 1.67173 0.00010 -0.01478 0.01390 -0.00089 1.67084 D86 -1.37076 0.00020 -0.01183 0.01526 0.00344 -1.36731 D87 -0.27747 0.00002 0.00036 0.01536 0.01562 -0.26185 D88 -2.41015 0.00007 0.00047 0.01690 0.01735 -2.39280 D89 1.79913 0.00007 0.00107 0.01707 0.01811 1.81724 D90 0.80700 -0.00102 -0.00895 -0.02085 -0.02973 0.77727 D91 3.11891 -0.00041 -0.00959 -0.01790 -0.02751 3.09139 D92 -1.07637 -0.00007 -0.00944 -0.01736 -0.02684 -1.10320 D93 -2.71059 -0.00041 0.01777 -0.00057 0.01726 -2.69333 D94 1.29536 -0.00054 0.01964 -0.00292 0.01668 1.31204 D95 -0.82663 0.00012 0.02054 0.00212 0.02264 -0.80399 D96 0.53410 -0.00017 -0.00456 -0.00584 -0.01041 0.52369 D97 -1.75501 -0.00019 -0.00387 -0.00759 -0.01146 -1.76646 D98 2.69734 -0.00032 -0.00516 -0.01060 -0.01576 2.68158 D99 1.32049 -0.00027 0.02543 0.00873 0.03413 1.35462 D100 -0.84250 0.00031 0.02586 0.00975 0.03560 -0.80690 D101 -2.73539 -0.00004 0.02272 0.01331 0.03608 -2.69931 D102 3.08722 -0.00034 0.01160 -0.00256 0.00904 3.09625 D103 0.78780 -0.00038 0.01349 -0.00365 0.00985 0.79765 D104 -1.43390 -0.00020 0.01092 -0.00078 0.01014 -1.42377 D105 -3.11104 0.00022 0.00206 0.00047 0.00252 -3.10852 D106 1.28298 -0.00048 0.00316 -0.00112 0.00209 1.28507 D107 -0.94913 -0.00005 0.00256 0.00149 0.00401 -0.94513 D108 1.28746 -0.00021 -0.00312 -0.00278 -0.00587 1.28159 D109 -0.96289 0.00024 -0.00173 -0.00276 -0.00453 -0.96742 D110 3.12518 0.00035 -0.00337 -0.00014 -0.00352 3.12167 D111 -2.60155 -0.00044 -0.00406 -0.01327 -0.01734 -2.61889 D112 -0.39617 -0.00036 -0.00651 -0.01521 -0.02173 -0.41790 D113 1.85182 -0.00034 -0.00448 -0.01504 -0.01951 1.83230 D114 3.02489 0.00041 0.03771 0.03266 0.07042 3.09531 D115 -1.00659 0.00094 0.03492 0.03715 0.07204 -0.93455 D116 1.12103 0.00118 0.03751 0.03322 0.07071 1.19174 Item Value Threshold Converged? Maximum Force 0.002891 0.002500 NO RMS Force 0.000398 0.001667 YES Maximum Displacement 0.240950 0.010000 NO RMS Displacement 0.049533 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362545 0.000000 3 C 6.926382 4.460313 0.000000 4 C 2.670365 2.121459 5.918782 0.000000 5 C 2.306653 3.518268 7.152736 1.410996 0.000000 6 C 2.225500 2.204192 5.161168 1.398020 2.383519 7 C 6.462977 4.086385 1.521201 5.598169 6.886271 8 C 5.925574 4.697506 2.566070 5.732921 6.861111 9 C 4.390284 3.768318 3.215093 4.381493 5.411324 10 C 4.428575 2.547709 3.374525 3.643101 4.890861 11 N 3.538829 4.284906 8.135349 2.419317 1.352830 12 N 1.337783 4.436658 7.579444 2.377981 1.347473 13 N 1.338762 3.525337 5.746783 2.444440 2.814738 14 N 4.031253 1.311780 5.560965 1.381958 2.557648 15 N 3.566489 1.385719 4.096387 2.206680 3.524060 16 O 6.481761 5.415652 3.757561 6.453555 7.566721 17 O 3.992364 4.638401 4.545992 4.757599 5.535606 18 O 12.241488 10.361702 7.338739 11.250784 12.018522 19 O 10.562739 9.249307 5.876407 9.995271 10.750195 20 O 9.547957 5.827360 3.878572 7.623447 8.861697 21 O 11.733293 9.193397 5.088626 10.682275 11.825013 22 O 12.678042 10.748976 6.892090 11.867885 12.797077 23 O 8.075225 5.304323 3.146752 6.551427 7.588382 24 O 9.473240 7.642884 3.512161 8.786681 9.804974 25 O 5.690190 2.777637 2.434049 4.461257 5.819715 26 O 7.774044 4.550572 1.454022 6.303329 7.604190 27 O 10.789658 8.445067 5.034134 9.646197 10.621901 28 O 9.859146 6.901188 3.276450 8.493547 9.686485 29 P 11.602222 9.737586 6.234938 10.735671 11.599463 30 P 8.603266 5.404849 2.629683 7.008122 8.205423 31 P 10.310358 7.909606 3.948265 9.268197 10.357532 32 H 1.087648 5.396791 7.590421 3.757752 3.270191 33 H 5.421593 1.079994 4.149624 3.176950 4.552096 34 H 7.661389 5.532186 1.095851 6.889491 8.069334 35 H 6.213941 4.078454 1.093399 5.261226 6.400029 36 H 7.420993 4.804615 2.140163 6.480266 7.808884 37 H 6.395652 5.521545 2.671105 6.418498 7.460148 38 H 4.213414 3.709156 2.973759 4.148835 5.105212 39 H 4.672120 3.092179 4.245594 4.074840 5.253503 40 H 3.835573 5.264607 8.971014 3.315985 2.037649 41 H 4.347645 4.094363 8.048926 2.625573 2.047408 42 H 7.428195 6.185473 3.917125 7.348438 8.490925 43 H 3.019753 4.359794 5.062536 4.075410 4.695751 44 H 11.641629 9.852439 7.174611 10.627280 11.329353 45 H 9.912601 8.615031 5.046880 9.409006 10.218016 46 H 9.336022 5.503767 4.346604 7.240417 8.431227 47 H 12.344480 9.986766 5.881925 11.381984 12.470894 6 7 8 9 10 6 C 0.000000 7 C 4.650172 0.000000 8 C 4.525985 1.543533 0.000000 9 C 3.094451 2.386370 1.536503 0.000000 10 C 2.553871 2.345999 2.374106 1.549003 0.000000 11 N 3.647489 7.973364 8.089689 6.682450 6.057580 12 N 2.682149 7.241081 6.924732 5.399055 5.194083 13 N 1.345786 5.168397 4.629998 3.097662 3.121211 14 N 2.294839 5.326090 5.827412 4.716809 3.665303 15 N 1.379598 3.482529 3.676046 2.523974 1.466752 16 O 5.187115 2.443509 1.417111 2.391131 2.912566 17 O 3.363057 3.647060 2.441130 1.389619 2.489105 18 O 11.052161 8.850460 9.514785 9.930067 10.369456 19 O 9.553095 7.305459 7.648236 8.074479 8.796752 20 O 7.521639 4.844663 6.293756 6.752754 6.237971 21 O 10.115848 6.277954 7.077091 8.102172 8.448676 22 O 11.390460 8.270237 8.824429 9.602202 10.184619 23 O 6.404434 4.530813 5.578816 5.720186 5.648111 24 O 8.118569 4.834550 5.290872 6.083870 6.730552 25 O 3.649980 1.441497 2.383236 2.375596 1.416909 26 O 5.804151 2.398060 3.805262 4.390006 4.102727 27 O 9.319056 6.518290 7.341112 7.928644 8.247993 28 O 8.064267 4.566566 5.693604 6.481219 6.520154 29 P 10.359900 7.704276 8.293930 8.869722 9.405492 30 P 6.725891 3.908413 5.183973 5.644441 5.440950 31 P 8.749267 5.323287 6.121595 6.941724 7.307737 32 H 3.213368 7.099677 6.357896 4.860112 5.146405 33 H 3.227796 3.818357 4.746953 4.143052 2.815773 34 H 6.056968 2.166006 2.820117 3.765239 4.232765 35 H 4.573299 2.179452 2.865686 3.018929 3.300104 36 H 5.562795 1.095892 2.184711 3.301771 3.112310 37 H 5.214922 2.212949 1.098567 2.190843 3.345104 38 H 3.003763 2.696523 2.144480 1.104433 2.151268 39 H 2.985965 2.972875 2.825520 2.181757 1.096598 40 H 4.419734 8.839340 8.862969 7.413327 6.911199 41 H 3.998565 7.969142 8.275543 6.961331 6.192908 42 H 6.109109 2.734902 1.950875 3.236427 3.757764 43 H 2.702830 4.272805 3.266504 1.907145 2.672891 44 H 10.510810 8.693367 9.356758 9.626478 10.029104 45 H 8.867035 6.430102 6.712117 7.200611 7.974327 46 H 7.312715 5.253745 6.700515 6.958389 6.313952 47 H 10.822789 7.115508 7.816616 8.810328 9.250838 11 12 13 14 15 11 N 0.000000 12 N 2.323690 0.000000 13 N 4.166583 2.410277 0.000000 14 N 3.069694 3.718351 3.589598 0.000000 15 N 4.625614 4.039841 2.458218 2.261707 0.000000 16 O 8.824969 7.559451 5.178792 6.576024 4.357116 17 O 6.878077 5.206052 2.815920 5.402009 3.264144 18 O 12.505354 12.487064 11.567990 10.835958 10.462720 19 O 11.447428 11.008112 9.850831 9.818833 9.044359 20 O 9.371464 9.745695 8.552108 6.640532 6.385422 21 O 12.617559 12.300144 10.666495 10.146757 9.110742 22 O 13.503042 13.168224 11.808116 11.487436 10.637339 23 O 8.162045 8.286456 7.231828 5.918186 5.594760 24 O 10.690103 10.106042 8.483938 8.518337 7.323197 25 O 6.847206 6.322999 4.422347 4.068234 2.327822 26 O 8.421535 8.247909 6.632403 5.632634 4.613217 27 O 11.246389 11.150055 9.922878 9.132892 8.519709 28 O 10.411853 10.303486 8.799266 7.830555 7.001003 29 P 12.238897 12.000047 10.812337 10.367487 9.690016 30 P 8.861584 8.925647 7.596287 6.261965 5.676076 31 P 11.132298 10.827423 9.303874 8.785885 7.828733 32 H 4.380572 2.057975 2.060164 5.117937 4.486287 33 H 5.200360 5.513509 4.508069 2.131510 2.143979 34 H 9.083700 8.395673 6.490490 6.613369 5.070675 35 H 7.361680 6.803269 5.137850 5.014517 3.701849 36 H 8.868955 8.202267 6.104437 6.095503 4.322558 37 H 8.693160 7.431236 5.179912 6.583227 4.502981 38 H 6.327422 5.117661 3.056389 4.510879 2.606377 39 H 6.420144 5.485005 3.397048 4.145621 2.098123 40 H 1.009097 2.505553 4.711213 4.068228 5.510061 41 H 1.008781 3.233567 4.768434 2.790678 4.727347 42 H 9.735369 8.505407 6.127190 7.391281 5.213526 43 H 6.047848 4.262066 1.905507 4.912170 2.988345 44 H 11.756278 11.812908 11.040918 10.231099 9.998330 45 H 11.000831 10.441787 9.131792 9.265208 8.319780 46 H 8.820940 9.404259 8.425561 6.171181 6.243329 47 H 13.249517 12.907572 11.322399 10.892283 9.881771 16 17 18 19 20 16 O 0.000000 17 O 2.708771 0.000000 18 O 10.772518 11.028272 0.000000 19 O 8.899965 9.024993 2.507343 0.000000 20 O 7.235176 8.142243 6.505419 6.453786 0.000000 21 O 7.951169 9.264993 4.586570 4.165280 4.711656 22 O 9.886943 10.652527 2.597942 2.652551 6.625774 23 O 6.859644 7.029202 5.163380 4.585861 2.638177 24 O 6.408766 7.148094 4.562476 2.860613 4.854147 25 O 3.049077 3.608213 9.576156 8.194358 4.965183 26 O 4.801386 5.766383 7.116517 6.132898 2.493491 27 O 8.526421 9.131153 2.560100 2.552784 4.287065 28 O 6.704087 7.791834 5.104785 4.590097 2.444213 29 P 9.486687 9.948114 1.588510 1.594539 5.946958 30 P 6.295511 7.015618 5.772665 5.213198 1.598178 31 P 7.189057 8.135939 4.063674 3.242421 3.952504 32 H 6.826778 4.186013 12.792818 10.985052 10.438463 33 H 5.431287 5.185548 10.080406 9.124649 5.008085 34 H 3.936777 4.961289 6.898478 5.278916 4.275145 35 H 4.224132 4.325645 7.085517 5.556046 4.194269 36 H 2.540373 4.421175 9.206058 7.770839 4.839659 37 H 2.086898 2.880330 8.961500 6.936601 6.524368 38 H 3.321297 2.074722 9.104425 7.248178 6.434022 39 H 2.813019 2.631077 11.399206 9.808294 7.005424 40 H 9.601341 7.494109 13.051403 11.979382 10.263519 41 H 9.054508 7.333718 12.216718 11.339915 8.868482 42 H 0.969453 3.595819 10.695910 8.835331 7.272659 43 H 3.628371 0.986152 11.319958 9.366245 8.469625 44 H 10.669959 10.717654 0.973243 2.597134 6.364334 45 H 7.942541 8.141518 3.335719 0.986314 6.083807 46 H 7.673769 8.338505 6.823302 6.893798 0.971911 47 H 8.719208 9.928982 4.103765 3.837773 5.522648 21 22 23 24 25 21 O 0.000000 22 O 2.869541 0.000000 23 O 4.730829 5.741327 0.000000 24 O 2.641877 3.542015 3.584299 0.000000 25 O 7.351904 9.302920 4.772650 5.943812 0.000000 26 O 4.759277 6.805669 2.623947 3.863940 2.848276 27 O 2.564604 2.563036 3.256210 2.563290 7.303375 28 O 2.447261 4.532549 2.633839 2.618792 5.341370 29 P 3.274302 1.480152 4.642116 3.123457 8.592014 30 P 4.072539 5.797065 1.473810 3.474321 4.292338 31 P 1.588283 3.095071 3.292258 1.486706 6.302373 32 H 12.319820 13.164159 8.863215 9.963652 6.464300 33 H 8.651876 10.390625 4.926597 7.373200 2.500832 34 H 4.342485 6.137722 3.483584 2.676793 3.385218 35 H 5.559930 6.963386 2.780521 3.628683 2.691848 36 H 6.127222 8.401041 5.053058 5.103356 2.054702 37 H 6.596504 8.142683 5.551559 4.639322 3.310686 38 H 7.728638 8.970951 5.021978 5.531140 2.751385 39 H 9.233578 11.104702 6.663836 7.626696 2.069760 40 H 13.393128 14.135741 8.923117 11.386391 7.762876 41 H 12.372612 13.297611 7.813745 10.595931 6.795871 42 H 7.551879 9.591884 7.063183 6.217937 3.619065 43 H 9.885013 11.152499 7.229917 7.692880 3.969998 44 H 5.124003 3.430886 4.769955 4.724814 9.304544 45 H 3.821109 2.981592 4.215137 2.017604 7.387010 46 H 5.573909 7.263113 2.730024 5.543019 5.126496 47 H 0.987103 2.035034 5.311739 2.980171 8.211198 26 27 28 29 30 26 O 0.000000 27 O 4.693842 0.000000 28 O 2.537516 2.556522 0.000000 29 P 6.151129 1.661449 4.085825 0.000000 30 P 1.594632 3.433173 1.649419 5.009030 0.000000 31 P 3.731127 1.635917 1.595695 2.756065 2.914198 32 H 8.557635 11.415241 10.574724 12.119361 9.407242 33 H 3.935823 8.040004 6.300704 9.442759 4.802450 34 H 2.085231 4.590402 2.994991 5.638280 2.924800 35 H 2.083028 5.007593 3.710496 6.112218 2.814604 36 H 2.576381 6.757134 4.557808 7.996084 4.137444 37 H 4.060521 6.896587 5.517663 7.673862 5.245309 38 H 4.186000 7.255459 6.089229 8.128426 5.196201 39 H 4.904204 9.216875 7.355606 10.392112 6.335176 40 H 9.314407 11.931605 11.236620 12.840340 9.706545 41 H 8.162172 10.954849 10.099003 12.019132 8.501562 42 H 4.891498 8.406107 6.539129 9.333114 6.360461 43 H 6.209368 9.527892 8.291242 10.343087 7.369083 44 H 6.967245 2.774746 5.209713 2.161117 5.598240 45 H 5.439692 2.583550 4.101757 2.132122 4.718987 46 H 3.009994 4.815163 3.291980 6.447743 2.145873 47 H 5.639856 2.605819 3.286883 2.798863 4.853690 31 32 33 34 35 31 P 0.000000 32 H 10.910849 0.000000 33 H 7.463513 6.439207 0.000000 34 H 3.308123 8.227012 5.244579 0.000000 35 H 4.206399 6.883288 3.972079 1.782464 0.000000 36 H 5.421674 8.052085 4.357939 2.512447 3.065307 37 H 5.660331 6.723081 5.596956 2.523519 2.900347 38 H 6.434810 4.717338 4.150587 3.518720 2.426249 39 H 8.191498 5.316536 3.327211 5.037621 4.322822 40 H 11.879988 4.486359 6.196666 9.881290 8.147994 41 H 10.906620 5.266775 4.869312 9.036065 7.305316 42 H 6.963863 7.755835 6.084482 3.875667 4.559070 43 H 8.661997 3.213274 5.081821 5.587276 4.671745 44 H 4.328769 12.206511 9.627256 6.853641 6.793976 45 H 2.761289 10.324286 8.498583 4.385962 4.773133 46 H 4.707267 10.276064 4.684982 4.900694 4.482693 47 H 2.121729 12.892142 9.490716 5.089279 6.254024 36 37 38 39 40 36 H 0.000000 37 H 2.786091 0.000000 38 H 3.756635 2.409555 0.000000 39 H 3.459143 3.879035 3.049799 0.000000 40 H 9.765580 9.410474 7.018889 7.263735 0.000000 41 H 8.818916 8.908250 6.585965 6.602025 1.743392 42 H 2.508320 2.278967 4.048452 3.684196 10.523951 43 H 5.128240 3.719019 2.280190 2.838316 6.609410 44 H 9.143794 8.853125 8.742074 11.086216 12.269274 45 H 6.893964 5.973763 6.421181 8.960501 11.567196 46 H 5.361304 7.010443 6.593356 7.091538 9.706140 47 H 7.020470 7.245911 8.373293 10.065196 13.987013 41 42 43 44 45 41 H 0.000000 42 H 9.929674 0.000000 43 H 6.580389 4.545396 0.000000 44 H 11.459482 10.681214 10.930939 0.000000 45 H 10.933574 7.865243 8.533168 3.407260 0.000000 46 H 8.244380 7.816123 8.560036 6.561736 6.585491 47 H 13.017862 8.313732 10.536362 4.780839 3.665537 46 47 46 H 0.000000 47 H 6.332995 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.997250 -1.015475 -1.981141 2 6 0 3.693022 -0.501238 1.687359 3 6 0 -0.122097 1.322640 0.268653 4 6 0 5.034352 -1.577672 0.445299 5 6 0 5.926869 -2.467008 -0.189843 6 6 0 4.705523 -0.421714 -0.268909 7 6 0 1.015279 2.319302 0.433252 8 6 0 1.605416 2.814015 -0.904467 9 6 0 2.728291 1.792573 -1.142473 10 6 0 3.241569 1.590678 0.305006 11 7 0 6.345825 -3.610176 0.399895 12 7 0 6.395573 -2.160444 -1.415412 13 7 0 5.163257 -0.090366 -1.490312 14 7 0 4.389241 -1.612826 1.666938 15 7 0 3.826387 0.266509 0.541499 16 8 0 2.198798 4.092816 -0.760343 17 8 0 3.674425 2.230607 -2.061166 18 8 0 -6.064375 -2.816722 -0.919669 19 8 0 -4.547151 -1.476420 -2.398990 20 8 0 -1.886232 -0.239841 3.349204 21 8 0 -5.204542 1.467860 0.473049 22 8 0 -6.640719 -0.307170 -1.265034 23 8 0 -1.489816 -1.410361 1.018386 24 8 0 -3.270561 0.780167 -1.190174 25 8 0 2.111791 1.718401 1.150534 26 8 0 -0.605135 0.990672 1.599311 27 8 0 -4.588284 -0.994629 0.107579 28 8 0 -3.110010 0.627143 1.419209 29 15 0 -5.573527 -1.329886 -1.187530 30 15 0 -1.700286 -0.156652 1.764062 31 15 0 -3.984932 0.525841 0.088610 32 1 0 6.402898 -0.811297 -2.969442 33 1 0 3.047054 -0.175594 2.489274 34 1 0 -0.943061 1.764351 -0.307366 35 1 0 0.207881 0.405650 -0.227096 36 1 0 0.656599 3.164146 1.032055 37 1 0 0.871576 2.800886 -1.721875 38 1 0 2.253860 0.845402 -1.454808 39 1 0 3.985667 2.358566 0.548302 40 1 0 6.883336 -4.265726 -0.147472 41 1 0 5.906790 -3.918182 1.254308 42 1 0 1.489778 4.752811 -0.721121 43 1 0 4.330353 1.497869 -2.134314 44 1 0 -5.335082 -3.461185 -0.920823 45 1 0 -3.903615 -0.729557 -2.369454 46 1 0 -1.399371 -0.997109 3.715435 47 1 0 -5.993831 1.193769 -0.052565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2081764 0.0518410 0.0490183 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3999.2349317164 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66981450 A.U. after 12 cycles Convg = 0.6680D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002309039 RMS 0.000380687 Step number 29 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 1.78D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00254 0.00311 0.00488 0.00564 0.00712 Eigenvalues --- 0.01092 0.01270 0.01338 0.01942 0.02112 Eigenvalues --- 0.02190 0.02239 0.02292 0.02369 0.02432 Eigenvalues --- 0.02564 0.02830 0.02871 0.02933 0.03217 Eigenvalues --- 0.03262 0.03864 0.04237 0.04475 0.04826 Eigenvalues --- 0.05141 0.05292 0.05336 0.05408 0.05477 Eigenvalues --- 0.05498 0.05550 0.05620 0.05631 0.05680 Eigenvalues --- 0.06003 0.06139 0.06364 0.06668 0.07376 Eigenvalues --- 0.07763 0.09444 0.10382 0.11643 0.13094 Eigenvalues --- 0.13692 0.13811 0.13862 0.14664 0.14714 Eigenvalues --- 0.15171 0.15379 0.15782 0.15881 0.15951 Eigenvalues --- 0.15994 0.16000 0.16004 0.16009 0.16090 Eigenvalues --- 0.16146 0.16497 0.16548 0.16921 0.17412 Eigenvalues --- 0.17955 0.18740 0.19177 0.20598 0.21373 Eigenvalues --- 0.21635 0.21823 0.22151 0.22437 0.22802 Eigenvalues --- 0.23611 0.23722 0.24479 0.24772 0.25006 Eigenvalues --- 0.25020 0.25058 0.25897 0.25994 0.27053 Eigenvalues --- 0.27923 0.28636 0.30006 0.33916 0.34041 Eigenvalues --- 0.34183 0.34209 0.34253 0.34311 0.37472 Eigenvalues --- 0.38926 0.39148 0.39432 0.39953 0.41810 Eigenvalues --- 0.42659 0.43291 0.44019 0.44330 0.47845 Eigenvalues --- 0.48408 0.50346 0.51090 0.51156 0.51696 Eigenvalues --- 0.52225 0.53225 0.54283 0.55222 0.56292 Eigenvalues --- 0.59481 0.61321 0.62270 0.64609 0.71852 Eigenvalues --- 0.76815 0.77102 0.77983 0.79367 0.91623 Eigenvalues --- 0.93077 0.93850 0.94742 0.97986 0.98707 Eigenvalues --- 0.99256 0.99566 0.99766 1.00547 1.02920 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.349 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.05628 -0.14435 -0.00843 0.01840 -0.19529 DIIS coeff's: 0.06290 0.02431 0.12751 -0.16810 0.22678 Cosine: 0.501 > 0.500 Length: 2.741 GDIIS step was calculated using 10 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.05628531 RMS(Int)= 0.00136180 Iteration 2 RMS(Cart)= 0.00206472 RMS(Int)= 0.00004247 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00004240 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004240 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52804 0.00000 -0.00008 0.00002 -0.00006 2.52799 R2 2.52989 0.00002 0.00017 0.00007 0.00024 2.53013 R3 2.05536 -0.00010 0.00006 -0.00018 -0.00012 2.05524 R4 2.47890 -0.00004 0.00001 -0.00009 -0.00008 2.47882 R5 2.61863 -0.00011 0.00007 0.00021 0.00028 2.61891 R6 2.04089 -0.00004 0.00006 -0.00016 -0.00010 2.04079 R7 2.87465 0.00003 0.00080 0.00002 0.00082 2.87548 R8 2.74770 0.00001 -0.00001 0.00110 0.00109 2.74879 R9 2.07086 -0.00018 0.00019 -0.00049 -0.00030 2.07055 R10 2.06622 0.00008 -0.00033 0.00015 -0.00018 2.06605 R11 2.66640 -0.00008 0.00031 -0.00015 0.00016 2.66656 R12 2.64187 0.00007 -0.00005 -0.00027 -0.00031 2.64156 R13 2.61152 0.00003 -0.00003 0.00045 0.00043 2.61195 R14 2.55648 -0.00006 -0.00029 -0.00006 -0.00035 2.55613 R15 2.54636 0.00004 0.00002 0.00007 0.00009 2.54644 R16 2.54317 -0.00019 0.00029 -0.00033 -0.00004 2.54313 R17 2.60706 -0.00013 -0.00012 -0.00010 -0.00023 2.60684 R18 2.91685 0.00062 -0.00255 0.00069 -0.00187 2.91499 R19 2.72404 -0.00031 0.00095 -0.00058 0.00036 2.72439 R20 2.07093 0.00007 -0.00007 0.00007 0.00000 2.07093 R21 2.90357 -0.00048 -0.00066 0.00025 -0.00041 2.90315 R22 2.67795 -0.00078 0.00137 -0.00081 0.00055 2.67851 R23 2.07599 0.00004 0.00009 0.00019 0.00028 2.07627 R24 2.92719 -0.00048 0.00199 -0.00009 0.00191 2.92910 R25 2.62600 0.00056 -0.00141 0.00102 -0.00039 2.62561 R26 2.08708 -0.00004 0.00045 -0.00036 0.00009 2.08717 R27 2.77176 0.00024 0.00001 0.00063 0.00064 2.77240 R28 2.67757 -0.00033 0.00048 -0.00134 -0.00086 2.67671 R29 2.07227 0.00007 -0.00024 0.00000 -0.00024 2.07203 R30 1.90692 -0.00002 -0.00014 -0.00010 -0.00024 1.90668 R31 1.90632 -0.00005 -0.00016 -0.00012 -0.00028 1.90605 R32 1.83200 -0.00006 0.00015 0.00013 0.00028 1.83228 R33 1.86356 0.00009 0.00007 0.00027 0.00035 1.86390 R34 3.00185 0.00018 0.00060 -0.00020 0.00040 3.00224 R35 1.83916 -0.00002 -0.00008 0.00027 0.00019 1.83936 R36 3.01324 0.00195 0.00323 0.00190 0.00513 3.01838 R37 1.86386 0.00151 -0.00502 -0.00028 -0.00530 1.85856 R38 3.02012 0.00021 0.00091 0.00041 0.00132 3.02143 R39 1.83665 0.00005 -0.00016 0.00022 0.00006 1.83671 R40 3.00142 0.00002 0.00185 0.00022 0.00207 3.00349 R41 1.86535 0.00094 -0.00430 0.00016 -0.00414 1.86122 R42 2.79708 0.00029 -0.00222 -0.00004 -0.00226 2.79482 R43 2.78510 0.00011 0.00024 0.00023 0.00046 2.78556 R44 2.80947 0.00054 -0.00327 -0.00039 -0.00366 2.80581 R45 3.01342 0.00007 0.00101 0.00004 0.00105 3.01446 R46 3.13968 -0.00175 -0.00460 -0.00214 -0.00674 3.13295 R47 3.09143 -0.00061 -0.00369 -0.00010 -0.00378 3.08765 R48 3.11695 0.00108 -0.00325 0.00238 -0.00088 3.11607 R49 3.01543 0.00231 0.00390 0.00317 0.00708 3.02250 A1 2.24192 0.00013 -0.00034 -0.00002 -0.00035 2.24157 A2 2.01959 -0.00008 -0.00000 0.00010 0.00011 2.01970 A3 2.02168 -0.00006 0.00030 -0.00009 0.00023 2.02190 A4 1.98836 0.00014 -0.00007 0.00008 -0.00002 1.98835 A5 2.19508 -0.00006 0.00045 0.00018 0.00063 2.19571 A6 2.09960 -0.00008 -0.00039 -0.00026 -0.00065 2.09895 A7 1.87439 0.00006 -0.00018 -0.00083 -0.00100 1.87338 A8 1.93149 -0.00004 -0.00127 0.00099 -0.00028 1.93120 A9 1.95292 -0.00004 0.00129 0.00037 0.00167 1.95458 A10 1.90095 0.00002 -0.00038 0.00106 0.00069 1.90164 A11 1.90045 -0.00011 0.00029 -0.00155 -0.00126 1.89919 A12 1.90266 0.00010 0.00021 -0.00006 0.00015 1.90281 A13 2.02637 0.00014 -0.00054 0.00007 -0.00047 2.02590 A14 2.31469 -0.00021 0.00091 -0.00008 0.00084 2.31553 A15 1.94211 0.00007 -0.00037 0.00000 -0.00037 1.94174 A16 2.13208 0.00007 0.00003 0.00017 0.00020 2.13228 A17 2.07835 -0.00011 0.00017 -0.00028 -0.00011 2.07824 A18 2.07261 0.00003 -0.00018 0.00010 -0.00008 2.07253 A19 2.19843 -0.00004 0.00046 0.00034 0.00081 2.19924 A20 1.83617 -0.00005 0.00037 0.00014 0.00051 1.83668 A21 2.24855 0.00010 -0.00083 -0.00050 -0.00132 2.24723 A22 1.98458 0.00006 0.00000 -0.00005 -0.00005 1.98453 A23 1.92780 0.00016 0.00153 0.00020 0.00173 1.92953 A24 1.89600 0.00000 -0.00183 0.00073 -0.00111 1.89489 A25 1.84837 -0.00018 -0.00074 -0.00099 -0.00173 1.84664 A26 1.93007 -0.00000 0.00278 0.00083 0.00361 1.93369 A27 1.87385 -0.00005 -0.00175 -0.00082 -0.00257 1.87128 A28 1.77275 -0.00012 0.00013 -0.00097 -0.00085 1.77190 A29 1.94032 0.00014 0.00040 0.00066 0.00107 1.94139 A30 1.96669 0.00001 0.00061 -0.00019 0.00042 1.96711 A31 1.88562 -0.00013 -0.00060 0.00004 -0.00056 1.88507 A32 1.94440 0.00007 0.00036 -0.00006 0.00031 1.94470 A33 1.94568 0.00002 -0.00085 0.00041 -0.00044 1.94524 A34 1.75591 0.00006 0.00004 0.00050 0.00055 1.75646 A35 1.97189 -0.00033 0.00074 -0.00010 0.00063 1.97252 A36 1.87549 -0.00004 -0.00034 0.00008 -0.00027 1.87522 A37 2.01890 0.00008 0.00153 -0.00259 -0.00108 2.01782 A38 1.87007 -0.00006 -0.00110 0.00103 -0.00007 1.87001 A39 1.95611 0.00026 -0.00092 0.00117 0.00026 1.95637 A40 1.98281 0.00039 -0.00054 -0.00125 -0.00182 1.98099 A41 1.85633 0.00018 0.00011 0.00197 0.00212 1.85845 A42 1.91867 -0.00037 0.00213 -0.00183 0.00031 1.91898 A43 1.87872 -0.00050 0.00128 -0.00039 0.00089 1.87961 A44 1.90271 0.00010 -0.00069 -0.00004 -0.00073 1.90198 A45 1.92360 0.00020 -0.00240 0.00171 -0.00070 1.92289 A46 2.06855 -0.00004 0.00125 -0.00023 0.00128 2.06983 A47 2.08569 0.00004 0.00112 0.00011 0.00148 2.08717 A48 2.08621 0.00001 0.00121 -0.00006 0.00141 2.08763 A49 2.06664 -0.00006 0.00030 0.00015 0.00045 2.06710 A50 1.95464 -0.00006 -0.00006 -0.00026 -0.00033 1.95431 A51 1.81312 -0.00016 0.00024 -0.00015 0.00008 1.81321 A52 1.84490 0.00001 -0.00021 -0.00008 -0.00027 1.84463 A53 2.20823 -0.00021 0.00115 0.00161 0.00283 2.21107 A54 2.22651 0.00020 -0.00159 -0.00172 -0.00325 2.22326 A55 1.88833 -0.00002 -0.00081 -0.00023 -0.00104 1.88728 A56 1.84179 0.00087 -0.00069 0.00197 0.00128 1.84307 A57 1.96931 0.00052 -0.00196 0.00148 -0.00048 1.96883 A58 1.90460 0.00160 0.00002 0.00688 0.00690 1.91150 A59 1.93480 -0.00020 -0.00070 -0.00142 -0.00212 1.93267 A60 1.89697 0.00052 0.00202 0.00303 0.00505 1.90203 A61 1.92535 0.00001 -0.00017 0.00029 0.00015 1.92550 A62 2.07941 0.00051 -0.00008 0.00155 0.00147 2.08089 A63 1.97928 0.00078 0.01689 0.00483 0.02172 2.00100 A64 2.23039 0.00053 0.00364 -0.00242 0.00123 2.23162 A65 1.81419 0.00082 -0.00297 0.00018 -0.00275 1.81144 A66 2.01836 -0.00074 0.00295 -0.00121 0.00172 2.02008 A67 1.81385 -0.00045 -0.00651 0.00002 -0.00649 1.80735 A68 2.08038 0.00003 -0.00415 0.00097 -0.00311 2.07726 A69 1.80192 0.00006 0.00082 0.00127 0.00220 1.80412 A70 1.90599 0.00029 0.00883 -0.00106 0.00771 1.91370 A71 2.06481 0.00021 -0.00096 -0.00063 -0.00156 2.06325 A72 1.79244 -0.00056 0.00091 -0.00162 -0.00071 1.79173 A73 1.70385 -0.00023 0.00098 -0.00158 -0.00058 1.70327 A74 2.05070 0.00009 -0.00251 -0.00003 -0.00254 2.04815 A75 2.00479 0.00008 0.00309 0.00101 0.00412 2.00891 A76 1.79617 0.00034 -0.00120 0.00285 0.00165 1.79782 A77 2.06656 0.00012 -0.00362 0.00028 -0.00322 2.06334 A78 1.83925 -0.00051 0.00189 -0.00044 0.00160 1.84084 A79 1.75335 0.00033 -0.00336 0.00061 -0.00275 1.75060 A80 1.92430 0.00007 0.00940 -0.00122 0.00818 1.93248 A81 2.02966 -0.00015 0.00140 0.00104 0.00243 2.03209 A82 1.82508 0.00011 -0.00738 -0.00032 -0.00773 1.81735 D1 -0.00325 0.00004 -0.00020 0.00009 -0.00011 -0.00336 D2 3.14055 0.00002 -0.00060 0.00153 0.00093 3.14147 D3 -0.00096 0.00000 -0.00028 0.00135 0.00107 0.00011 D4 3.13843 0.00002 0.00012 -0.00009 0.00003 3.13846 D5 0.01151 -0.00009 0.00306 0.00055 0.00361 0.01512 D6 3.13491 0.00005 0.00127 0.00046 0.00171 3.13662 D7 -0.01499 0.00016 -0.00327 -0.00052 -0.00379 -0.01878 D8 -3.07146 0.00020 0.00262 0.00177 0.00434 -3.06713 D9 -3.13948 0.00003 -0.00159 -0.00044 -0.00202 -3.14150 D10 0.08723 0.00008 0.00430 0.00185 0.00611 0.09333 D11 -3.10401 -0.00013 -0.00294 -0.01204 -0.01497 -3.11898 D12 1.10406 -0.00005 -0.00307 -0.01088 -0.01395 1.09012 D13 -0.94687 -0.00009 -0.00072 -0.01044 -0.01116 -0.95803 D14 -1.03113 -0.00008 -0.00420 -0.01070 -0.01491 -1.04603 D15 -3.10624 -0.00001 -0.00433 -0.00954 -0.01388 -3.12012 D16 1.12601 -0.00004 -0.00198 -0.00910 -0.01109 1.11492 D17 1.09458 -0.00001 -0.00395 -0.00982 -0.01376 1.08081 D18 -0.98054 0.00006 -0.00408 -0.00866 -0.01273 -0.99327 D19 -3.03148 0.00003 -0.00173 -0.00822 -0.00995 -3.04142 D20 -3.02824 -0.00019 0.01464 -0.01205 0.00260 -3.02565 D21 1.16251 -0.00019 0.01647 -0.01334 0.00313 1.16563 D22 -0.91038 -0.00027 0.01627 -0.01298 0.00328 -0.90710 D23 3.12078 0.00000 0.00151 -0.00031 0.00120 3.12198 D24 -0.00228 -0.00002 0.00046 0.00007 0.00053 -0.00175 D25 -0.02638 -0.00006 0.00223 -0.00060 0.00163 -0.02475 D26 3.13375 -0.00008 0.00118 -0.00023 0.00096 3.13471 D27 -0.00222 0.00007 -0.00104 0.00159 0.00055 -0.00167 D28 3.13213 0.00007 0.00037 -0.00015 0.00022 3.13235 D29 -3.13941 0.00012 -0.00161 0.00182 0.00021 -3.13921 D30 -0.00507 0.00012 -0.00020 0.00008 -0.00012 -0.00519 D31 -3.13992 0.00003 -0.00239 -0.00010 -0.00249 3.14077 D32 -0.00369 -0.00002 -0.00170 -0.00038 -0.00208 -0.00577 D33 3.00025 0.00002 0.00721 0.00070 0.00788 3.00813 D34 0.16977 -0.00002 -0.00889 0.00135 -0.00750 0.16227 D35 -0.15981 0.00005 0.00826 0.00032 0.00855 -0.15127 D36 -2.99030 0.00001 -0.00784 0.00097 -0.00683 -2.99713 D37 0.00473 -0.00002 0.00009 -0.00083 -0.00074 0.00399 D38 -3.11896 -0.00005 -0.00093 -0.00046 -0.00139 -3.12035 D39 0.00372 -0.00006 0.00092 -0.00219 -0.00127 0.00246 D40 -3.12890 -0.00006 -0.00083 -0.00004 -0.00087 -3.12977 D41 0.01128 -0.00016 0.00193 0.00024 0.00217 0.01345 D42 3.06657 -0.00023 -0.00372 -0.00187 -0.00564 3.06093 D43 -3.13784 -0.00016 0.00340 -0.00157 0.00184 -3.13600 D44 -0.08255 -0.00023 -0.00226 -0.00367 -0.00597 -0.08851 D45 -1.58578 -0.00005 0.00564 0.00825 0.01390 -1.57188 D46 2.69508 0.00010 0.00610 0.00845 0.01455 2.70963 D47 0.49636 -0.00004 0.00644 0.00752 0.01396 0.51031 D48 0.53420 0.00006 0.00703 0.00779 0.01483 0.54904 D49 -1.46812 0.00022 0.00749 0.00799 0.01548 -1.45264 D50 2.61634 0.00007 0.00783 0.00705 0.01489 2.63123 D51 2.55892 -0.00010 0.00594 0.00669 0.01264 2.57156 D52 0.55660 0.00006 0.00640 0.00689 0.01329 0.56989 D53 -1.64213 -0.00009 0.00674 0.00596 0.01269 -1.62944 D54 1.98200 -0.00002 -0.01021 -0.01423 -0.02444 1.95755 D55 -0.17414 -0.00008 -0.01063 -0.01366 -0.02430 -0.19845 D56 -2.23666 0.00004 -0.01262 -0.01373 -0.02634 -2.26300 D57 -0.65805 -0.00003 -0.00112 0.00030 -0.00083 -0.65888 D58 -2.82106 0.00001 -0.00333 0.00314 -0.00020 -2.82126 D59 1.29533 -0.00008 -0.00242 0.00166 -0.00076 1.29458 D60 1.38444 0.00002 -0.00085 0.00060 -0.00024 1.38420 D61 -0.77857 0.00005 -0.00306 0.00344 0.00038 -0.77819 D62 -2.94535 -0.00003 -0.00214 0.00196 -0.00018 -2.94553 D63 -2.75598 0.00000 -0.00208 0.00111 -0.00097 -2.75695 D64 1.36420 0.00004 -0.00430 0.00395 -0.00035 1.36385 D65 -0.80259 -0.00005 -0.00338 0.00247 -0.00091 -0.80350 D66 -1.33234 -0.00001 0.02301 0.01106 0.03406 -1.29827 D67 3.01997 0.00013 0.02298 0.01186 0.03484 3.05480 D68 0.87799 0.00012 0.02347 0.01164 0.03511 0.91310 D69 2.64731 -0.00018 -0.00428 -0.00784 -0.01213 2.63518 D70 0.58381 0.00010 -0.00562 -0.00794 -0.01357 0.57024 D71 -1.49851 -0.00005 -0.00398 -0.01014 -0.01413 -1.51264 D72 -1.50561 -0.00049 -0.00256 -0.00897 -0.01154 -1.51714 D73 2.71408 -0.00022 -0.00391 -0.00907 -0.01298 2.70110 D74 0.63176 -0.00036 -0.00226 -0.01127 -0.01354 0.61822 D75 0.68975 -0.00014 -0.00357 -0.00846 -0.01203 0.67772 D76 -1.37375 0.00013 -0.00491 -0.00856 -0.01348 -1.38723 D77 2.82712 -0.00001 -0.00326 -0.01077 -0.01404 2.81308 D78 -3.13429 -0.00004 -0.01159 -0.00065 -0.01222 3.13668 D79 1.13838 0.00006 -0.01320 0.00057 -0.01265 1.12573 D80 -1.01237 -0.00014 -0.01216 0.00025 -0.01191 -1.02428 D81 -2.46619 -0.00003 0.00635 0.00625 0.01259 -2.45360 D82 0.77884 0.00004 0.01330 0.00891 0.02220 0.80105 D83 -0.41564 0.00009 0.00701 0.00771 0.01473 -0.40091 D84 2.82939 0.00016 0.01397 0.01036 0.02435 2.85374 D85 1.67084 0.00010 0.00448 0.00952 0.01399 1.68483 D86 -1.36731 0.00017 0.01143 0.01217 0.02361 -1.34371 D87 -0.26185 0.00007 0.01026 0.01365 0.02387 -0.23798 D88 -2.39280 -0.00021 0.01013 0.01424 0.02435 -2.36845 D89 1.81724 -0.00016 0.01157 0.01355 0.02510 1.84234 D90 0.77727 -0.00048 0.01471 -0.01456 0.00003 0.77730 D91 3.09139 -0.00030 0.00875 -0.01404 -0.00526 3.08613 D92 -1.10320 -0.00067 0.01668 -0.01601 0.00076 -1.10244 D93 -2.69333 -0.00053 -0.10316 0.00759 -0.09560 -2.78893 D94 1.31204 -0.00029 -0.10136 0.00834 -0.09293 1.21911 D95 -0.80399 -0.00072 -0.11084 0.00811 -0.10279 -0.90678 D96 0.52369 -0.00032 0.00564 -0.00863 -0.00299 0.52070 D97 -1.76646 -0.00010 0.00895 -0.00662 0.00234 -1.76412 D98 2.68158 -0.00028 0.00976 -0.00885 0.00091 2.68249 D99 1.35462 -0.00045 -0.09468 0.01334 -0.08127 1.27335 D100 -0.80690 -0.00020 -0.10638 0.01514 -0.09126 -0.89816 D101 -2.69931 -0.00029 -0.09777 0.01540 -0.08243 -2.78174 D102 3.09625 -0.00059 -0.02992 -0.01009 -0.04001 3.05625 D103 0.79765 -0.00044 -0.02756 -0.00775 -0.03532 0.76233 D104 -1.42377 -0.00090 -0.02896 -0.01143 -0.04037 -1.46414 D105 -3.10852 0.00018 0.01323 0.00013 0.01331 -3.09521 D106 1.28507 -0.00058 0.01828 -0.00051 0.01768 1.30275 D107 -0.94513 -0.00081 0.01735 -0.00186 0.01563 -0.92950 D108 1.28159 -0.00029 0.01911 -0.00284 0.01612 1.29771 D109 -0.96742 -0.00014 0.01561 -0.00210 0.01366 -0.95376 D110 3.12167 -0.00006 0.01336 -0.00245 0.01091 3.13258 D111 -2.61889 -0.00078 0.03605 -0.02003 0.01605 -2.60285 D112 -0.41790 -0.00065 0.03724 -0.02135 0.01584 -0.40205 D113 1.83230 -0.00021 0.03508 -0.01848 0.01662 1.84892 D114 3.09531 0.00011 -0.05194 0.02177 -0.03030 3.06501 D115 -0.93455 0.00043 -0.05834 0.02328 -0.03504 -0.96959 D116 1.19174 0.00051 -0.05114 0.02213 -0.02891 1.16284 Item Value Threshold Converged? Maximum Force 0.002309 0.002500 YES RMS Force 0.000381 0.001667 YES Maximum Displacement 0.233854 0.010000 NO RMS Displacement 0.056776 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362539 0.000000 3 C 6.913113 4.421686 0.000000 4 C 2.670841 2.121676 5.888238 0.000000 5 C 2.306978 3.518680 7.125604 1.411082 0.000000 6 C 2.225339 2.203987 5.138276 1.397853 2.383104 7 C 6.463036 4.073622 1.521637 5.590814 6.880758 8 C 5.931013 4.691255 2.565564 5.731556 6.861376 9 C 4.395810 3.766011 3.204532 4.382627 5.413419 10 C 4.424213 2.549959 3.363376 3.642645 4.889318 11 N 3.538841 4.285782 8.104117 2.419367 1.352645 12 N 1.337753 4.436628 7.559756 2.378017 1.347520 13 N 1.338888 3.524885 5.733471 2.444778 2.814951 14 N 4.031802 1.311735 5.521475 1.382184 2.558402 15 N 3.565929 1.385866 4.067786 2.206881 3.524059 16 O 6.483970 5.415990 3.761151 6.455579 7.568834 17 O 3.999230 4.642134 4.536887 4.763737 5.541828 18 O 12.227908 10.258281 7.334541 11.165086 11.938709 19 O 10.640256 9.241039 5.916816 10.010803 10.774929 20 O 9.455718 5.698416 3.878721 7.495321 8.732006 21 O 11.809979 9.165791 5.159420 10.685623 11.838459 22 O 12.752668 10.726781 6.955734 11.868875 12.805158 23 O 8.029270 5.244254 3.133319 6.488686 7.526004 24 O 9.608019 7.689867 3.581348 8.869858 9.902409 25 O 5.692796 2.779032 2.436024 4.464764 5.823808 26 O 7.744626 4.491635 1.454599 6.253148 7.557075 27 O 10.796078 8.378298 5.046196 9.598231 10.580872 28 O 9.858968 6.837809 3.304908 8.447872 9.646389 29 P 11.643641 9.689544 6.265626 10.709740 11.581310 30 P 8.560962 5.327729 2.631793 6.937142 8.136531 31 P 10.370763 7.888942 3.998969 9.273502 10.372092 32 H 1.087584 5.396695 7.582826 3.758160 3.270412 33 H 5.421345 1.079942 4.106233 3.177242 4.552725 34 H 7.657424 5.495965 1.095690 6.863141 8.046876 35 H 6.195417 4.038072 1.093304 5.226394 6.368770 36 H 7.425607 4.798654 2.139725 6.478684 7.808497 37 H 6.405665 5.512498 2.674365 6.416602 7.461066 38 H 4.223231 3.699838 2.958745 4.146165 5.105502 39 H 4.650465 3.098917 4.245288 4.068004 5.241865 40 H 3.836021 5.266210 8.945034 3.316740 2.038129 41 H 4.348613 4.096424 8.016324 2.626480 2.047978 42 H 7.434374 6.168574 3.914143 7.341630 8.487819 43 H 3.026850 4.362464 5.052469 4.081442 4.702375 44 H 11.601337 9.730561 7.147986 10.520252 11.227911 45 H 10.078607 8.717381 5.164007 9.534506 10.351656 46 H 9.208765 5.354456 4.333849 7.082089 8.268082 47 H 12.419623 9.964124 5.934450 11.391036 12.492026 6 7 8 9 10 6 C 0.000000 7 C 4.645901 0.000000 8 C 4.527364 1.542544 0.000000 9 C 3.097716 2.384605 1.536283 0.000000 10 C 2.552028 2.345907 2.375263 1.550015 0.000000 11 N 3.647058 7.966275 8.088479 6.683504 6.056871 12 N 2.681466 7.238557 6.927729 5.402764 5.190632 13 N 1.345767 5.167964 4.635029 3.103381 3.116407 14 N 2.294601 5.314009 5.821820 4.715002 3.666514 15 N 1.379478 3.474217 3.673229 2.523610 1.467093 16 O 5.189606 2.443807 1.417405 2.390701 2.913072 17 O 3.370096 3.645532 2.441286 1.389413 2.488964 18 O 11.003932 8.848364 9.540182 9.938801 10.348902 19 O 9.596184 7.353714 7.721727 8.146143 8.849256 20 O 7.421016 4.841003 6.289701 6.716338 6.185953 21 O 10.154579 6.343811 7.184772 8.195914 8.504827 22 O 11.428666 8.339142 8.928326 9.692680 10.245660 23 O 6.353079 4.523442 5.561159 5.688967 5.623330 24 O 8.218988 4.895191 5.379393 6.189506 6.816882 25 O 3.652409 1.441687 2.381024 2.377949 1.416456 26 O 5.765120 2.397990 3.804730 4.375376 4.083212 27 O 9.297927 6.527689 7.370097 7.946612 8.245764 28 O 8.042600 4.584936 5.728871 6.501341 6.520015 29 P 10.366815 7.738102 8.356133 8.921420 9.431591 30 P 6.672657 3.909492 5.184689 5.626914 5.416805 31 P 8.779741 5.366444 6.190787 7.005660 7.348382 32 H 3.213286 7.102075 6.365583 4.866800 5.141345 33 H 3.227376 3.801753 4.737335 4.138540 2.818810 34 H 6.040825 2.166065 2.826092 3.762133 4.227646 35 H 4.545049 2.180945 2.860652 3.001998 3.285452 36 H 5.564492 1.095892 2.186454 3.304996 3.119859 37 H 5.217327 2.212482 1.098716 2.190982 3.346685 38 H 3.005690 2.694209 2.144120 1.104482 2.152134 39 H 2.974336 2.983596 2.834630 2.182778 1.096470 40 H 4.419954 8.835207 8.864213 7.416248 6.910704 41 H 3.999247 7.962222 8.274288 6.962897 6.194447 42 H 6.106174 2.718775 1.950544 3.237293 3.747117 43 H 2.708978 4.270599 3.267263 1.907984 2.667775 44 H 10.438384 8.668358 9.354024 9.607281 9.984051 45 H 9.008894 6.547482 6.840950 7.342658 8.111553 46 H 7.183143 5.240000 6.678241 6.899260 6.243992 47 H 10.859912 7.159023 7.894475 8.883928 9.294280 11 12 13 14 15 11 N 0.000000 12 N 2.323517 0.000000 13 N 4.166619 2.410163 0.000000 14 N 3.070912 3.718849 3.589661 0.000000 15 N 4.625891 4.039236 2.457316 2.261784 0.000000 16 O 8.827048 7.561388 5.180887 6.576848 4.358263 17 O 6.883885 5.212272 2.823501 5.406576 3.268486 18 O 12.396252 12.443081 11.556470 10.714491 10.403362 19 O 11.450530 11.062993 9.925863 9.802038 9.071290 20 O 9.225189 9.633132 8.469537 6.493172 6.289257 21 O 12.605120 12.348731 10.743483 10.109318 9.131735 22 O 13.482226 13.212280 11.884404 11.450427 10.661181 23 O 8.093500 8.231992 7.188746 5.848441 5.545409 24 O 10.774204 10.227684 8.611046 8.569141 7.399962 25 O 6.851864 6.326415 4.423597 4.070904 2.328493 26 O 8.368614 8.209883 6.604560 5.570992 4.570111 27 O 11.185674 11.135371 9.929590 9.055746 8.487357 28 O 10.355520 10.284903 8.801137 7.758947 6.970341 29 P 12.195458 12.014820 10.853875 10.306676 9.682939 30 P 8.782287 8.870075 7.557781 6.175577 5.621220 31 P 11.128596 10.868218 9.362862 8.759566 7.843704 32 H 4.380426 2.057969 2.060369 5.118417 4.485645 33 H 5.201771 5.513516 4.507172 2.131765 2.143678 34 H 9.055135 8.383200 6.486561 6.575289 5.047740 35 H 7.327184 6.778979 5.118824 4.972471 3.668772 36 H 8.866899 8.204410 6.109036 6.089466 4.321710 37 H 8.691470 7.437213 5.188990 6.574843 4.499265 38 H 6.325156 5.123033 3.066112 4.502118 2.601233 39 H 6.411411 5.466814 3.375921 4.147647 2.097793 40 H 1.008969 2.505898 4.711823 4.070094 5.510962 41 H 1.008636 3.234151 4.769503 2.792742 4.728915 42 H 9.730121 8.507760 6.131618 7.377036 5.203073 43 H 6.054198 4.268762 1.912940 4.916515 2.990615 44 H 11.628124 11.744768 11.002267 10.091622 9.916362 45 H 11.119949 10.595000 9.293918 9.365613 8.445692 46 H 8.641387 9.256223 8.311045 5.997385 6.124896 47 H 13.249721 12.960363 11.393812 10.864419 9.899383 16 17 18 19 20 16 O 0.000000 17 O 2.708486 0.000000 18 O 10.804453 11.050344 0.000000 19 O 8.976973 9.109548 2.506952 0.000000 20 O 7.241281 8.105647 6.432412 6.436014 0.000000 21 O 8.063844 9.377227 4.597892 4.219267 4.700441 22 O 10.000950 10.761180 2.598524 2.651485 6.625901 23 O 6.847678 6.994322 5.094768 4.552953 2.637766 24 O 6.485297 7.263233 4.587086 2.918873 4.867769 25 O 3.038595 3.606709 9.561698 8.246484 4.935413 26 O 4.806497 5.753079 7.079460 6.143769 2.493761 27 O 8.558554 9.157574 2.550914 2.554276 4.262443 28 O 6.742217 7.818203 5.083470 4.607171 2.443755 29 P 9.554639 10.013785 1.588719 1.597256 5.917450 30 P 6.302360 6.998557 5.717021 5.202591 1.598874 31 P 7.257458 8.210125 4.065221 3.276341 3.951947 32 H 6.829132 4.192645 12.804328 11.083602 10.357118 33 H 5.429869 5.187351 9.960451 9.097614 4.873493 34 H 3.948481 4.961412 6.910184 5.320028 4.290512 35 H 4.221041 4.307960 7.087704 5.609951 4.180686 36 H 2.548218 4.426183 9.193636 7.801429 4.851550 37 H 2.086964 2.880737 9.009785 7.023038 6.533267 38 H 3.320987 2.074758 9.110028 7.318202 6.388498 39 H 2.823636 2.627104 11.385689 9.867802 6.966355 40 H 9.603987 7.500389 12.955489 11.995389 10.123047 41 H 9.057395 7.340102 12.086179 11.325610 8.713601 42 H 0.969603 3.605714 10.735927 8.915458 7.277216 43 H 3.625431 0.986336 11.338005 9.455067 8.418220 44 H 10.672171 10.708845 0.973346 2.594988 6.274721 45 H 8.065127 8.286698 3.351909 0.983507 6.162667 46 H 7.662984 8.275511 6.732260 6.860424 0.971943 47 H 8.797628 10.018540 4.174557 3.900607 5.539084 21 22 23 24 25 21 O 0.000000 22 O 2.924067 0.000000 23 O 4.730553 5.723184 0.000000 24 O 2.638650 3.550869 3.614949 0.000000 25 O 7.394147 9.359053 4.776755 6.016187 0.000000 26 O 4.778906 6.832109 2.622609 3.892441 2.841589 27 O 2.565420 2.566061 3.230437 2.567307 7.306576 28 O 2.448182 4.558938 2.637081 2.622369 5.344532 29 P 3.306167 1.478957 4.604546 3.147074 8.618602 30 P 4.072474 5.800187 1.474055 3.494705 4.287222 31 P 1.589377 3.117159 3.297782 1.484769 6.338378 32 H 12.420884 13.264225 8.822665 10.114035 6.466592 33 H 8.596653 10.347017 4.869314 7.393195 2.500068 34 H 4.438878 6.216137 3.461173 2.733898 3.386637 35 H 5.641047 7.033212 2.765188 3.736510 2.701017 36 H 6.171742 8.455158 5.048523 5.124211 2.052976 37 H 6.732269 8.267945 5.533697 4.739312 3.312343 38 H 7.819617 9.054570 4.982642 5.647313 2.760812 39 H 9.301463 11.178429 6.646689 7.715410 2.068774 40 H 13.393790 14.127035 8.860788 11.484204 7.769341 41 H 12.337655 13.254244 7.744934 10.665591 6.802696 42 H 7.665529 9.713179 7.046831 6.279462 3.588932 43 H 9.991525 11.257543 7.193353 7.818863 3.967557 44 H 5.129477 3.430760 4.687061 4.753722 9.270156 45 H 3.887830 2.948405 4.289800 2.109244 7.523705 46 H 5.559502 7.249632 2.726537 5.558832 5.089196 47 H 0.984913 2.117992 5.329175 2.947240 8.242944 26 27 28 29 30 26 O 0.000000 27 O 4.680458 0.000000 28 O 2.539242 2.550206 0.000000 29 P 6.148698 1.657883 4.089695 0.000000 30 P 1.595186 3.410357 1.648954 4.987136 0.000000 31 P 3.745138 1.633916 1.599440 2.770873 2.918004 32 H 8.534729 11.439654 10.588917 12.183803 9.373802 33 H 3.869772 7.957071 6.220611 9.375588 4.719218 34 H 2.086109 4.610331 3.036881 5.679449 2.929077 35 H 2.082548 5.030844 3.745061 6.152854 2.814561 36 H 2.580068 6.753623 4.565630 8.015030 4.141438 37 H 4.065232 6.942091 5.569194 7.755336 5.253297 38 H 4.166180 7.271995 6.106918 8.176963 5.171998 39 H 4.897356 9.222255 7.365414 10.426973 6.321940 40 H 9.267012 11.882718 11.189747 12.809753 9.634077 41 H 8.106780 10.879321 10.030703 11.956020 8.417065 42 H 4.886215 8.438632 6.572635 9.405848 6.361754 43 H 6.191380 9.552859 8.312471 10.407642 7.346078 44 H 6.912522 2.764217 5.177808 2.161064 5.527832 45 H 5.536148 2.636379 4.186996 2.137371 4.803339 46 H 3.007999 4.784784 3.290998 6.404935 2.145090 47 H 5.656179 2.649763 3.302820 2.867849 4.868276 31 32 33 34 35 31 P 0.000000 32 H 10.988912 0.000000 33 H 7.420967 6.438794 0.000000 34 H 3.367987 8.230534 5.201288 0.000000 35 H 4.274155 6.870284 3.930651 1.782349 0.000000 36 H 5.442327 8.058588 4.347817 2.507337 3.066109 37 H 5.747172 6.737221 5.583266 2.533775 2.899289 38 H 6.499616 4.730566 4.138308 3.509763 2.404388 39 H 8.240056 5.292049 3.340729 5.044589 4.314382 40 H 11.888220 4.486508 6.198853 9.858629 8.119354 41 H 10.887375 5.267523 4.872081 9.004174 7.270740 42 H 7.027305 7.766934 6.060847 3.885473 4.553948 43 H 8.736311 3.219877 5.082605 5.587268 4.654462 44 H 4.327083 12.189490 9.491897 6.841152 6.773265 45 H 2.839097 10.501819 8.582350 4.484250 4.916107 46 H 4.704874 10.158002 4.538434 4.901273 4.450770 47 H 2.124696 12.989699 9.442441 5.154486 6.324093 36 37 38 39 40 36 H 0.000000 37 H 2.783507 0.000000 38 H 3.755982 2.409752 0.000000 39 H 3.483235 3.887110 3.049012 0.000000 40 H 9.765755 9.412524 7.020590 7.252340 0.000000 41 H 8.816632 8.905565 6.583248 6.597823 1.743873 42 H 2.489335 2.289442 4.050586 3.683677 10.521679 43 H 5.131547 3.723124 2.285683 2.821216 6.616372 44 H 9.110272 8.871528 8.720765 11.046174 12.154491 45 H 6.984060 6.101716 6.567664 9.100775 11.696542 46 H 5.369674 6.998658 6.522903 7.034326 9.531210 47 H 7.038677 7.346454 8.448738 10.117364 14.001414 41 42 43 44 45 41 H 0.000000 42 H 9.922090 0.000000 43 H 6.587297 4.551332 0.000000 44 H 11.312272 10.691162 10.918913 0.000000 45 H 11.041221 7.979830 8.690269 3.440205 0.000000 46 H 8.057956 7.805243 8.479753 6.452472 6.657921 47 H 12.998761 8.389720 10.626120 4.845675 3.701474 46 47 46 H 0.000000 47 H 6.349002 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.027563 -0.998582 -1.953448 2 6 0 3.641730 -0.545740 1.670705 3 6 0 -0.095428 1.339265 0.245322 4 6 0 4.997288 -1.610340 0.433533 5 6 0 5.893970 -2.494884 -0.202625 6 6 0 4.701356 -0.432426 -0.258520 7 6 0 1.037060 2.336012 0.443677 8 6 0 1.647182 2.852096 -0.875737 9 6 0 2.762449 1.824335 -1.120792 10 6 0 3.257671 1.588354 0.328903 11 7 0 6.282713 -3.658875 0.366280 12 7 0 6.397148 -2.162706 -1.407730 13 7 0 5.192654 -0.075748 -1.459559 14 7 0 4.321473 -1.667133 1.637892 15 7 0 3.811456 0.247414 0.546995 16 8 0 2.252307 4.121662 -0.699487 17 8 0 3.724245 2.270100 -2.018963 18 8 0 -6.018595 -2.826728 -0.919187 19 8 0 -4.593636 -1.421579 -2.429107 20 8 0 -1.821336 -0.351281 3.279754 21 8 0 -5.241567 1.442609 0.600551 22 8 0 -6.686508 -0.333384 -1.218284 23 8 0 -1.472277 -1.401584 0.885421 24 8 0 -3.357716 0.901562 -1.166041 25 8 0 2.125228 1.728177 1.168170 26 8 0 -0.584755 0.970958 1.564704 27 8 0 -4.573977 -0.980549 0.086730 28 8 0 -3.093878 0.606421 1.426275 29 15 0 -5.586000 -1.320730 -1.181602 30 15 0 -1.673856 -0.187140 1.696180 31 15 0 -4.014573 0.554273 0.119443 32 1 0 6.459918 -0.774840 -2.925994 33 1 0 2.982077 -0.229808 2.465261 34 1 0 -0.914224 1.793001 -0.324091 35 1 0 0.240050 0.435938 -0.271177 36 1 0 0.666705 3.168354 1.052793 37 1 0 0.923111 2.863271 -1.702038 38 1 0 2.282074 0.888391 -1.457138 39 1 0 4.017017 2.334649 0.590979 40 1 0 6.831172 -4.304630 -0.181636 41 1 0 5.823409 -3.981361 1.204366 42 1 0 1.548012 4.783743 -0.623692 43 1 0 4.380236 1.537027 -2.090650 44 1 0 -5.268420 -3.446024 -0.952539 45 1 0 -4.030671 -0.616031 -2.467177 46 1 0 -1.321986 -1.123823 3.593606 47 1 0 -6.025467 1.235834 0.041267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2085485 0.0519274 0.0488348 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3997.2612816483 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66968679 A.U. after 12 cycles Convg = 0.7738D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007485780 RMS 0.000642664 Step number 30 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.66D-01 RLast= 2.76D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00239 0.00283 0.00511 0.00563 0.00714 Eigenvalues --- 0.00981 0.01197 0.01341 0.01937 0.02112 Eigenvalues --- 0.02191 0.02238 0.02279 0.02369 0.02401 Eigenvalues --- 0.02578 0.02706 0.02871 0.02931 0.03187 Eigenvalues --- 0.03264 0.03799 0.04232 0.04511 0.04813 Eigenvalues --- 0.05113 0.05246 0.05348 0.05401 0.05474 Eigenvalues --- 0.05496 0.05544 0.05620 0.05639 0.05696 Eigenvalues --- 0.05985 0.06103 0.06257 0.06569 0.07383 Eigenvalues --- 0.07788 0.09474 0.10361 0.11658 0.13125 Eigenvalues --- 0.13714 0.13825 0.13892 0.14632 0.14740 Eigenvalues --- 0.15164 0.15456 0.15807 0.15880 0.15958 Eigenvalues --- 0.15993 0.16000 0.16003 0.16010 0.16090 Eigenvalues --- 0.16171 0.16484 0.16549 0.16968 0.17458 Eigenvalues --- 0.18012 0.18744 0.19078 0.20602 0.21303 Eigenvalues --- 0.21639 0.22078 0.22308 0.22560 0.22829 Eigenvalues --- 0.23602 0.23707 0.24355 0.24819 0.24959 Eigenvalues --- 0.25023 0.25055 0.25261 0.25963 0.27449 Eigenvalues --- 0.27619 0.28524 0.29909 0.33912 0.34042 Eigenvalues --- 0.34181 0.34232 0.34247 0.34301 0.37798 Eigenvalues --- 0.38888 0.39313 0.39903 0.40275 0.41574 Eigenvalues --- 0.43283 0.44016 0.44301 0.46718 0.47145 Eigenvalues --- 0.49477 0.50339 0.51091 0.51200 0.51713 Eigenvalues --- 0.52335 0.53286 0.54220 0.55252 0.56385 Eigenvalues --- 0.59715 0.61321 0.62254 0.64638 0.73200 Eigenvalues --- 0.76829 0.77087 0.78253 0.82210 0.90043 Eigenvalues --- 0.92398 0.93911 0.94746 0.98103 0.98703 Eigenvalues --- 0.99314 0.99598 0.99895 1.00599 1.06640 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: -0.470 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.97864 0.62945 -0.81495 0.04071 0.19621 DIIS coeff's: -0.42334 0.28084 -0.12260 0.18263 -0.19434 DIIS coeff's: 0.24675 Cosine: 0.070 > 0.000 Length: 0.928 GDIIS step was calculated using 11 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.02451703 RMS(Int)= 0.00017904 Iteration 2 RMS(Cart)= 0.00063812 RMS(Int)= 0.00005323 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00005323 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52799 0.00008 -0.00004 0.00005 0.00001 2.52800 R2 2.53013 -0.00007 0.00007 0.00011 0.00019 2.53032 R3 2.05524 -0.00006 -0.00003 -0.00006 -0.00008 2.05515 R4 2.47882 0.00014 -0.00011 0.00015 0.00005 2.47887 R5 2.61891 -0.00029 0.00033 -0.00002 0.00030 2.61921 R6 2.04079 -0.00000 0.00004 -0.00008 -0.00004 2.04075 R7 2.87548 -0.00002 0.00103 -0.00034 0.00069 2.87617 R8 2.74879 -0.00065 0.00110 0.00078 0.00188 2.75067 R9 2.07055 0.00012 0.00012 -0.00027 -0.00015 2.07040 R10 2.06605 0.00013 -0.00031 0.00023 -0.00008 2.06596 R11 2.66656 -0.00010 0.00032 -0.00020 0.00012 2.66667 R12 2.64156 0.00008 -0.00007 -0.00024 -0.00031 2.64125 R13 2.61195 0.00002 0.00003 0.00045 0.00049 2.61244 R14 2.55613 -0.00010 -0.00002 -0.00005 -0.00007 2.55606 R15 2.54644 0.00006 -0.00014 0.00017 0.00004 2.54649 R16 2.54313 -0.00022 0.00015 -0.00022 -0.00008 2.54305 R17 2.60684 -0.00034 -0.00008 -0.00023 -0.00032 2.60652 R18 2.91499 0.00069 -0.00311 0.00125 -0.00186 2.91313 R19 2.72439 -0.00049 0.00101 -0.00078 0.00022 2.72461 R20 2.07093 0.00005 -0.00023 0.00005 -0.00018 2.07075 R21 2.90315 -0.00046 -0.00119 0.00085 -0.00034 2.90282 R22 2.67851 -0.00103 0.00145 -0.00108 0.00037 2.67888 R23 2.07627 0.00008 -0.00005 0.00038 0.00033 2.07660 R24 2.92910 -0.00072 0.00223 0.00016 0.00240 2.93151 R25 2.62561 0.00071 -0.00177 0.00184 0.00007 2.62568 R26 2.08717 -0.00009 0.00028 -0.00040 -0.00012 2.08705 R27 2.77240 0.00011 -0.00013 0.00116 0.00103 2.77343 R28 2.67671 -0.00021 0.00051 -0.00137 -0.00086 2.67585 R29 2.07203 0.00008 -0.00041 0.00003 -0.00038 2.07165 R30 1.90668 0.00003 -0.00013 0.00001 -0.00012 1.90656 R31 1.90605 0.00000 -0.00015 0.00001 -0.00014 1.90590 R32 1.83228 -0.00007 0.00015 0.00019 0.00034 1.83262 R33 1.86390 -0.00015 0.00011 0.00010 0.00021 1.86411 R34 3.00224 0.00010 -0.00074 0.00025 -0.00049 3.00176 R35 1.83936 -0.00002 -0.00002 0.00021 0.00019 1.83955 R36 3.01838 0.00085 0.00118 0.00209 0.00327 3.02165 R37 1.85856 0.00149 -0.00415 0.00055 -0.00361 1.85495 R38 3.02143 0.00003 0.00003 0.00079 0.00082 3.02225 R39 1.83671 0.00004 -0.00025 0.00034 0.00009 1.83680 R40 3.00349 0.00011 -0.00022 0.00045 0.00023 3.00372 R41 1.86122 0.00071 -0.00292 0.00108 -0.00184 1.85938 R42 2.79482 0.00070 -0.00110 0.00031 -0.00080 2.79403 R43 2.78556 -0.00009 0.00033 0.00012 0.00046 2.78602 R44 2.80581 0.00142 -0.00180 -0.00012 -0.00192 2.80389 R45 3.01446 -0.00032 -0.00031 0.00025 -0.00006 3.01440 R46 3.13295 -0.00238 -0.00419 -0.00178 -0.00597 3.12697 R47 3.08765 -0.00153 -0.00226 0.00036 -0.00190 3.08575 R48 3.11607 0.00005 -0.00069 0.00261 0.00192 3.11800 R49 3.02250 -0.00006 0.00235 0.00331 0.00566 3.02816 A1 2.24157 0.00021 -0.00026 -0.00015 -0.00039 2.24118 A2 2.01970 -0.00011 0.00002 0.00010 0.00015 2.01986 A3 2.02190 -0.00010 0.00017 0.00004 0.00023 2.02214 A4 1.98835 0.00003 0.00002 -0.00019 -0.00018 1.98817 A5 2.19571 -0.00003 0.00041 0.00027 0.00069 2.19640 A6 2.09895 0.00001 -0.00043 -0.00008 -0.00052 2.09844 A7 1.87338 0.00019 -0.00128 -0.00039 -0.00166 1.87172 A8 1.93120 0.00000 0.00038 0.00018 0.00055 1.93176 A9 1.95458 -0.00015 0.00170 0.00009 0.00178 1.95637 A10 1.90164 -0.00020 0.00006 0.00036 0.00043 1.90207 A11 1.89919 0.00001 -0.00066 -0.00082 -0.00148 1.89771 A12 1.90281 0.00015 -0.00026 0.00056 0.00029 1.90310 A13 2.02590 0.00010 -0.00055 0.00001 -0.00054 2.02536 A14 2.31553 -0.00015 0.00082 0.00015 0.00098 2.31651 A15 1.94174 0.00005 -0.00028 -0.00017 -0.00044 1.94130 A16 2.13228 0.00010 -0.00001 0.00022 0.00022 2.13249 A17 2.07824 -0.00014 0.00016 -0.00028 -0.00012 2.07812 A18 2.07253 0.00004 -0.00014 0.00005 -0.00009 2.07244 A19 2.19924 0.00008 0.00050 0.00040 0.00092 2.20017 A20 1.83668 -0.00008 0.00036 0.00017 0.00054 1.83722 A21 2.24723 0.00000 -0.00091 -0.00059 -0.00146 2.24578 A22 1.98453 0.00004 -0.00006 -0.00015 -0.00017 1.98436 A23 1.92953 0.00007 0.00320 -0.00154 0.00170 1.93122 A24 1.89489 0.00008 -0.00224 0.00142 -0.00084 1.89405 A25 1.84664 -0.00014 -0.00076 -0.00146 -0.00230 1.84434 A26 1.93369 -0.00009 0.00294 0.00096 0.00391 1.93760 A27 1.87128 0.00003 -0.00317 0.00073 -0.00241 1.86887 A28 1.77190 -0.00014 0.00038 -0.00162 -0.00130 1.77060 A29 1.94139 0.00007 0.00017 0.00035 0.00053 1.94192 A30 1.96711 0.00004 0.00061 -0.00007 0.00057 1.96767 A31 1.88507 -0.00011 -0.00078 0.00049 -0.00026 1.88480 A32 1.94470 0.00008 0.00038 0.00028 0.00069 1.94540 A33 1.94524 0.00005 -0.00073 0.00044 -0.00030 1.94494 A34 1.75646 0.00005 0.00070 0.00042 0.00108 1.75754 A35 1.97252 -0.00028 0.00104 0.00089 0.00196 1.97448 A36 1.87522 0.00001 -0.00055 -0.00017 -0.00070 1.87452 A37 2.01782 0.00007 0.00033 -0.00139 -0.00104 2.01678 A38 1.87001 -0.00002 -0.00062 0.00067 0.00007 1.87007 A39 1.95637 0.00017 -0.00090 -0.00029 -0.00121 1.95516 A40 1.98099 -0.00004 -0.00189 -0.00171 -0.00358 1.97741 A41 1.85845 0.00025 0.00079 0.00206 0.00279 1.86124 A42 1.91898 -0.00030 0.00252 -0.00199 0.00056 1.91954 A43 1.87961 -0.00023 0.00243 -0.00006 0.00241 1.88202 A44 1.90198 0.00020 -0.00103 0.00074 -0.00029 1.90169 A45 1.92289 0.00014 -0.00293 0.00110 -0.00183 1.92106 A46 2.06983 -0.00004 0.00041 -0.00027 0.00042 2.07025 A47 2.08717 0.00004 0.00005 0.00023 0.00057 2.08774 A48 2.08763 0.00001 0.00025 -0.00010 0.00045 2.08807 A49 2.06710 -0.00008 0.00025 0.00025 0.00050 2.06760 A50 1.95431 -0.00018 -0.00013 -0.00024 -0.00038 1.95393 A51 1.81321 -0.00017 0.00017 0.00002 0.00019 1.81339 A52 1.84463 0.00018 -0.00032 0.00015 -0.00014 1.84449 A53 2.21107 0.00002 0.00114 0.00222 0.00343 2.21449 A54 2.22326 -0.00020 -0.00116 -0.00266 -0.00377 2.21949 A55 1.88728 0.00006 -0.00132 0.00053 -0.00080 1.88649 A56 1.84307 0.00067 -0.00220 0.00338 0.00117 1.84424 A57 1.96883 0.00081 -0.00228 0.00225 -0.00003 1.96880 A58 1.91150 0.00067 -0.00456 0.00894 0.00437 1.91587 A59 1.93267 -0.00011 -0.00123 -0.00088 -0.00211 1.93056 A60 1.90203 -0.00010 -0.00199 0.00283 0.00083 1.90286 A61 1.92550 -0.00005 -0.00028 0.00035 -0.00013 1.92537 A62 2.08089 -0.00060 0.00018 0.00020 0.00039 2.08127 A63 2.00100 -0.00749 0.00450 0.00346 0.00796 2.00896 A64 2.23162 -0.00059 -0.00991 -0.00363 -0.01354 2.21808 A65 1.81144 0.00003 -0.00186 -0.00023 -0.00204 1.80940 A66 2.02008 0.00021 0.00164 -0.00122 0.00041 2.02049 A67 1.80735 0.00122 0.00009 -0.00010 -0.00000 1.80735 A68 2.07726 0.00050 -0.00105 0.00054 -0.00043 2.07684 A69 1.80412 -0.00142 -0.00154 0.00298 0.00158 1.80569 A70 1.91370 -0.00057 0.00226 -0.00157 0.00063 1.91433 A71 2.06325 0.00039 -0.00037 -0.00056 -0.00089 2.06236 A72 1.79173 -0.00015 0.00113 -0.00085 0.00029 1.79202 A73 1.70327 0.00036 0.00030 -0.00099 -0.00068 1.70259 A74 2.04815 0.00010 -0.00055 -0.00073 -0.00126 2.04689 A75 2.00891 -0.00014 -0.00132 0.00157 0.00026 2.00917 A76 1.79782 -0.00063 0.00116 0.00162 0.00278 1.80060 A77 2.06334 0.00091 -0.00198 0.00166 -0.00019 2.06316 A78 1.84084 -0.00184 0.00081 -0.00286 -0.00187 1.83897 A79 1.75060 -0.00039 -0.00061 0.00099 0.00037 1.75098 A80 1.93248 -0.00061 0.00430 -0.00143 0.00287 1.93535 A81 2.03209 0.00025 0.00073 0.00100 0.00173 2.03382 A82 1.81735 0.00166 -0.00426 0.00040 -0.00389 1.81346 D1 -0.00336 0.00006 0.00009 -0.00053 -0.00045 -0.00381 D2 3.14147 -0.00001 -0.00159 0.00226 0.00067 -3.14104 D3 0.00011 -0.00003 -0.00102 0.00189 0.00087 0.00098 D4 3.13846 0.00004 0.00066 -0.00090 -0.00025 3.13821 D5 0.01512 -0.00024 0.00044 0.00143 0.00187 0.01699 D6 3.13662 0.00003 -0.00022 0.00156 0.00132 3.13794 D7 -0.01878 0.00029 -0.00054 -0.00121 -0.00175 -0.02053 D8 -3.06713 0.00028 0.00163 0.00216 0.00373 -3.06339 D9 -3.14150 0.00004 0.00007 -0.00135 -0.00126 3.14042 D10 0.09333 0.00003 0.00225 0.00203 0.00423 0.09756 D11 -3.11898 0.00008 -0.00120 0.00155 0.00033 -3.11865 D12 1.09012 0.00017 -0.00245 0.00461 0.00219 1.09231 D13 -0.95803 0.00005 0.00088 0.00376 0.00465 -0.95339 D14 -1.04603 -0.00005 -0.00166 0.00185 0.00016 -1.04587 D15 -3.12012 0.00004 -0.00291 0.00491 0.00202 -3.11810 D16 1.11492 -0.00008 0.00042 0.00406 0.00448 1.11939 D17 1.08081 0.00003 -0.00057 0.00276 0.00217 1.08298 D18 -0.99327 0.00013 -0.00182 0.00582 0.00403 -0.98925 D19 -3.04142 0.00001 0.00151 0.00497 0.00648 -3.03494 D20 -3.02565 -0.00011 -0.00542 -0.01082 -0.01623 -3.04188 D21 1.16563 -0.00011 -0.00517 -0.01100 -0.01618 1.14945 D22 -0.90710 -0.00018 -0.00451 -0.01141 -0.01592 -0.92302 D23 3.12198 -0.00000 0.00100 0.00008 0.00108 3.12306 D24 -0.00175 -0.00003 -0.00009 0.00064 0.00055 -0.00120 D25 -0.02475 -0.00003 0.00315 -0.00115 0.00200 -0.02275 D26 3.13471 -0.00006 0.00206 -0.00060 0.00147 3.13617 D27 -0.00167 0.00006 -0.00100 0.00093 -0.00008 -0.00175 D28 3.13235 0.00005 0.00154 -0.00055 0.00100 3.13335 D29 -3.13921 0.00009 -0.00269 0.00190 -0.00081 -3.14002 D30 -0.00519 0.00007 -0.00015 0.00042 0.00027 -0.00492 D31 3.14077 0.00013 -0.00224 0.00007 -0.00217 3.13860 D32 -0.00577 0.00010 -0.00017 -0.00112 -0.00129 -0.00706 D33 3.00813 -0.00000 0.00248 0.00072 0.00317 3.01130 D34 0.16227 -0.00001 -0.00365 0.00129 -0.00233 0.15994 D35 -0.15127 0.00002 0.00357 0.00017 0.00370 -0.14757 D36 -2.99713 0.00001 -0.00257 0.00073 -0.00180 -2.99893 D37 0.00399 -0.00002 0.00051 -0.00083 -0.00032 0.00367 D38 -3.12035 -0.00005 -0.00054 -0.00030 -0.00084 -3.12119 D39 0.00246 -0.00004 0.00148 -0.00205 -0.00057 0.00189 D40 -3.12977 -0.00002 -0.00167 -0.00023 -0.00191 -3.13168 D41 0.01345 -0.00021 0.00039 0.00042 0.00081 0.01426 D42 3.06093 -0.00018 -0.00150 -0.00263 -0.00419 3.05675 D43 -3.13600 -0.00022 0.00304 -0.00110 0.00194 -3.13405 D44 -0.08851 -0.00019 0.00115 -0.00416 -0.00305 -0.09157 D45 -1.57188 -0.00002 0.00513 0.01348 0.01861 -1.55327 D46 2.70963 0.00015 0.00575 0.01362 0.01938 2.72901 D47 0.51031 -0.00000 0.00611 0.01281 0.01892 0.52923 D48 0.54904 -0.00000 0.00856 0.01047 0.01904 0.56807 D49 -1.45264 0.00017 0.00918 0.01061 0.01981 -1.43283 D50 2.63123 0.00002 0.00955 0.00980 0.01934 2.65057 D51 2.57156 -0.00009 0.00587 0.01099 0.01684 2.58840 D52 0.56989 0.00007 0.00649 0.01113 0.01761 0.58750 D53 -1.62944 -0.00007 0.00685 0.01032 0.01715 -1.61228 D54 1.95755 -0.00000 -0.01372 -0.01944 -0.03317 1.92439 D55 -0.19845 -0.00001 -0.01504 -0.01742 -0.03249 -0.23093 D56 -2.26300 0.00015 -0.01651 -0.01815 -0.03467 -2.29767 D57 -0.65888 0.00001 0.00051 -0.00051 0.00003 -0.65885 D58 -2.82126 0.00004 -0.00086 0.00044 -0.00042 -2.82168 D59 1.29458 0.00001 -0.00001 0.00034 0.00033 1.29490 D60 1.38420 -0.00002 0.00057 -0.00068 -0.00009 1.38411 D61 -0.77819 0.00001 -0.00080 0.00027 -0.00054 -0.77873 D62 -2.94553 -0.00002 0.00005 0.00017 0.00020 -2.94533 D63 -2.75695 0.00001 -0.00060 0.00038 -0.00020 -2.75716 D64 1.36385 0.00004 -0.00198 0.00132 -0.00065 1.36319 D65 -0.80350 0.00001 -0.00113 0.00123 0.00009 -0.80341 D66 -1.29827 -0.00008 0.01878 0.01206 0.03080 -1.26747 D67 3.05480 0.00011 0.01865 0.01354 0.03223 3.08703 D68 0.91310 0.00006 0.01914 0.01258 0.03173 0.94483 D69 2.63518 -0.00003 -0.00753 -0.00892 -0.01647 2.61871 D70 0.57024 0.00013 -0.00997 -0.00921 -0.01920 0.55103 D71 -1.51264 -0.00002 -0.00828 -0.01064 -0.01894 -1.53158 D72 -1.51714 -0.00030 -0.00560 -0.00827 -0.01387 -1.53101 D73 2.70110 -0.00015 -0.00804 -0.00856 -0.01661 2.68449 D74 0.61822 -0.00029 -0.00635 -0.00999 -0.01635 0.60188 D75 0.67772 -0.00005 -0.00705 -0.00912 -0.01617 0.66155 D76 -1.38723 0.00011 -0.00949 -0.00941 -0.01890 -1.40613 D77 2.81308 -0.00004 -0.00781 -0.01085 -0.01864 2.79444 D78 3.13668 0.00003 -0.00482 -0.00126 -0.00610 3.13058 D79 1.12573 0.00012 -0.00676 -0.00149 -0.00823 1.11750 D80 -1.02428 -0.00004 -0.00544 -0.00105 -0.00648 -1.03076 D81 -2.45360 -0.00005 0.00849 0.00555 0.01406 -2.43954 D82 0.80105 -0.00008 0.01094 0.00941 0.02039 0.82143 D83 -0.40091 0.00008 0.00997 0.00705 0.01699 -0.38392 D84 2.85374 0.00004 0.01243 0.01091 0.02331 2.87705 D85 1.68483 0.00022 0.00728 0.00875 0.01602 1.70085 D86 -1.34371 0.00019 0.00974 0.01260 0.02234 -1.32136 D87 -0.23798 0.00001 0.01581 0.01681 0.03261 -0.20537 D88 -2.36845 0.00005 0.01626 0.01771 0.03396 -2.33450 D89 1.84234 -0.00014 0.01770 0.01624 0.03391 1.87625 D90 0.77730 -0.00102 -0.00679 -0.01647 -0.02340 0.75389 D91 3.08613 -0.00016 -0.00859 -0.01688 -0.02544 3.06069 D92 -1.10244 0.00010 -0.00497 -0.01958 -0.02443 -1.12687 D93 -2.78893 0.00052 -0.03466 0.00623 -0.02847 -2.81741 D94 1.21911 -0.00020 -0.03464 0.00772 -0.02680 1.19231 D95 -0.90678 0.00137 -0.03560 0.00704 -0.02862 -0.93540 D96 0.52070 -0.00019 -0.00190 -0.01094 -0.01286 0.50784 D97 -1.76412 -0.00048 -0.00200 -0.00874 -0.01073 -1.77485 D98 2.68249 0.00011 -0.00350 -0.01001 -0.01350 2.66899 D99 1.27335 -0.00029 -0.02333 0.01611 -0.00711 1.26624 D100 -0.89816 0.00143 -0.02847 0.01926 -0.00924 -0.90740 D101 -2.78174 0.00030 -0.02388 0.01928 -0.00467 -2.78641 D102 3.05625 -0.00008 -0.01323 -0.01207 -0.02531 3.03094 D103 0.76233 -0.00054 -0.01342 -0.01000 -0.02341 0.73891 D104 -1.46414 0.00010 -0.01229 -0.01291 -0.02519 -1.48933 D105 -3.09521 -0.00008 0.00662 0.00289 0.00948 -3.08573 D106 1.30275 -0.00004 0.00909 0.00219 0.01116 1.31391 D107 -0.92950 0.00059 0.00960 0.00054 0.01030 -0.91920 D108 1.29771 0.00043 0.00183 -0.00619 -0.00456 1.29314 D109 -0.95376 0.00100 0.00020 -0.00530 -0.00490 -0.95866 D110 3.13258 -0.00003 -0.00022 -0.00593 -0.00615 3.12643 D111 -2.60285 -0.00090 0.00346 -0.02792 -0.02444 -2.62729 D112 -0.40205 -0.00026 0.00266 -0.02848 -0.02585 -0.42790 D113 1.84892 -0.00071 0.00198 -0.02709 -0.02511 1.82381 D114 3.06501 -0.00029 0.00228 0.02205 0.02416 3.08917 D115 -0.96959 0.00073 -0.00031 0.02558 0.02531 -0.94428 D116 1.16284 0.00134 0.00232 0.02467 0.02711 1.18995 Item Value Threshold Converged? Maximum Force 0.007486 0.002500 NO RMS Force 0.000643 0.001667 YES Maximum Displacement 0.121704 0.010000 NO RMS Displacement 0.024858 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362593 0.000000 3 C 6.884626 4.369248 0.000000 4 C 2.671355 2.122058 5.840965 0.000000 5 C 2.307350 3.519249 7.080616 1.411144 0.000000 6 C 2.225099 2.203862 5.100777 1.397691 2.382619 7 C 6.458165 4.057102 1.522004 5.578515 6.869779 8 C 5.932928 4.683206 2.564903 5.727112 6.857946 9 C 4.397703 3.762565 3.190257 4.381086 5.412260 10 C 4.419124 2.552777 3.347141 3.642289 4.887640 11 N 3.539022 4.286985 8.054397 2.419532 1.352607 12 N 1.337761 4.436670 7.522761 2.378008 1.347542 13 N 1.338986 3.524450 5.706855 2.445170 2.815186 14 N 4.032391 1.311761 5.466082 1.382444 2.559247 15 N 3.565216 1.386026 4.027598 2.207076 3.523992 16 O 6.487356 5.416965 3.765063 6.458677 7.572044 17 O 4.004023 4.645998 4.525109 4.768954 5.546543 18 O 12.235916 10.221313 7.330192 11.139349 11.918326 19 O 10.641847 9.199561 5.911942 9.978722 10.747203 20 O 9.403442 5.617009 3.879144 7.416201 8.652497 21 O 11.795807 9.107607 5.159954 10.640295 11.798287 22 O 12.741547 10.672836 6.943805 11.826794 12.768780 23 O 8.007178 5.199677 3.124449 6.444672 7.482566 24 O 9.589884 7.622407 3.555367 8.818210 9.858191 25 O 5.695236 2.782910 2.437852 4.469859 5.829154 26 O 7.716904 4.436848 1.455594 6.205656 7.511889 27 O 10.788909 8.331099 5.042575 9.560700 10.547501 28 O 9.851033 6.784948 3.325072 8.406531 9.608590 29 P 11.640594 9.642695 6.257624 10.674027 11.550823 30 P 8.533334 5.268835 2.632904 6.884002 8.085158 31 P 10.357460 7.830641 3.994064 9.228083 10.331994 32 H 1.087540 5.396662 7.560920 3.758626 3.270695 33 H 5.421173 1.079918 4.051645 3.177723 4.553543 34 H 7.625819 5.442918 1.095610 6.811778 7.996093 35 H 6.155210 3.967516 1.093261 5.160837 6.307035 36 H 7.428543 4.791664 2.139354 6.475382 7.805942 37 H 6.409975 5.500295 2.678996 6.409439 7.455660 38 H 4.224606 3.687458 2.939090 4.136727 5.097847 39 H 4.628325 3.107187 4.242946 4.062177 5.230921 40 H 3.836132 5.267645 8.898224 3.317107 2.038291 41 H 4.349188 4.098531 7.963341 2.627065 2.048212 42 H 7.439998 6.152416 3.914483 7.335093 8.484626 43 H 3.032223 4.367209 5.036960 4.088082 4.708567 44 H 11.617341 9.709582 7.154214 10.506570 11.217513 45 H 10.090165 8.694306 5.177071 9.518539 10.338730 46 H 9.147966 5.275422 4.330576 6.997698 8.180444 47 H 12.402544 9.904895 5.926765 11.344498 12.451115 6 7 8 9 10 6 C 0.000000 7 C 4.637209 0.000000 8 C 4.526038 1.541561 0.000000 9 C 3.098199 2.382435 1.536106 0.000000 10 C 2.549989 2.345529 2.377177 1.551287 0.000000 11 N 3.646720 7.953731 8.083625 6.681574 6.056329 12 N 2.680657 7.230509 6.926804 5.402794 5.186693 13 N 1.345725 5.163288 4.637201 3.105795 3.110829 14 N 2.294333 5.297478 5.813698 4.711358 3.668101 15 N 1.379310 3.462826 3.669121 2.522168 1.467637 16 O 5.193280 2.443578 1.417602 2.390481 2.914627 17 O 3.376287 3.644523 2.442737 1.389449 2.489282 18 O 10.992893 8.840455 9.534411 9.938966 10.348679 19 O 9.579486 7.345078 7.715214 8.142822 8.845444 20 O 7.361610 4.840083 6.288022 6.699819 6.161982 21 O 10.123197 6.322692 7.169684 8.182085 8.484869 22 O 11.399150 8.312390 8.902511 9.672286 10.224922 23 O 6.323567 4.525010 5.558351 5.682088 5.620060 24 O 8.179741 4.854853 5.347498 6.162281 6.783621 25 O 3.655554 1.441804 2.378248 2.381105 1.416001 26 O 5.729010 2.397613 3.803824 4.365139 4.069548 27 O 9.274983 6.516571 7.360918 7.939695 8.237538 28 O 8.019517 4.590730 5.742347 6.509165 6.518049 29 P 10.345335 7.722026 8.342064 8.911930 9.421336 30 P 6.635396 3.910411 5.185385 5.619658 5.406265 31 P 8.748837 5.346533 6.177364 6.993226 7.330213 32 H 3.213153 7.099742 6.369781 4.869863 5.135405 33 H 3.227077 3.782493 4.726767 4.133828 2.822720 34 H 6.001473 2.166727 2.825978 3.746201 4.213993 35 H 4.491565 2.182497 2.862612 2.984165 3.259241 36 H 5.565054 1.095795 2.188332 3.308879 3.129753 37 H 5.215337 2.212141 1.098891 2.191454 3.348979 38 H 3.000728 2.691676 2.143390 1.104417 2.153246 39 H 2.963220 2.997108 2.847239 2.184158 1.096268 40 H 4.419677 8.824091 8.860285 7.414845 6.909711 41 H 3.999516 7.948758 8.268355 6.960729 6.195925 42 H 6.103478 2.703829 1.950313 3.237883 3.737893 43 H 2.716033 4.268697 3.268801 1.908906 2.664980 44 H 10.439075 8.675308 9.360258 9.618701 9.998160 45 H 9.006127 6.553165 6.844777 7.349897 8.121550 46 H 7.119874 5.244214 6.677198 6.881639 6.223524 47 H 10.825465 7.129297 7.867771 8.861275 9.268396 11 12 13 14 15 11 N 0.000000 12 N 2.323440 0.000000 13 N 4.166817 2.410032 0.000000 14 N 3.072378 3.719373 3.589719 0.000000 15 N 4.626276 4.038478 2.456267 2.261808 0.000000 16 O 8.830362 7.564460 5.184197 6.578419 4.360338 17 O 6.888353 5.216518 2.829455 5.410723 3.273030 18 O 12.364192 12.439207 11.562371 10.671620 10.385473 19 O 11.411229 11.051511 9.926564 9.754110 9.048542 20 O 9.133716 9.566325 8.423424 6.399041 6.232691 21 O 12.555341 12.323152 10.728282 10.047374 9.093113 22 O 13.436545 13.190702 11.870735 11.392721 10.624273 23 O 8.041190 8.198962 7.170089 5.793756 5.517420 24 O 10.721984 10.198875 8.589788 8.500585 7.350617 25 O 6.858373 6.330297 4.424503 4.076005 2.330622 26 O 8.317673 8.173295 6.579119 5.512846 4.531825 27 O 11.141820 11.116508 9.922101 9.002478 8.459166 28 O 10.305666 10.262760 8.795306 7.699036 6.942412 29 P 12.154308 12.000054 10.849075 10.254589 9.654665 30 P 8.721541 8.830492 7.533549 6.108550 5.583267 31 P 11.078763 10.843103 9.348759 8.697216 7.805594 32 H 4.380448 2.058038 2.060567 5.118956 4.484859 33 H 5.203549 5.513622 4.506309 2.132138 2.143491 34 H 8.997799 8.341143 6.458406 6.516015 5.008081 35 H 7.260208 6.728009 5.080566 4.897737 3.612358 36 H 8.862596 8.204379 6.112553 6.081799 4.320662 37 H 8.683257 7.436631 5.193626 6.562018 4.493394 38 H 6.315375 5.119698 3.068210 4.488661 2.593148 39 H 6.403737 5.448740 3.354099 4.150931 2.097907 40 H 1.008907 2.505912 4.712023 4.071813 5.511403 41 H 1.008560 3.234314 4.770172 2.794877 4.730197 42 H 9.725031 8.509654 6.135771 7.363299 5.193341 43 H 6.060264 4.274084 1.919743 4.922176 2.995144 44 H 11.605826 11.749069 11.017689 10.063235 9.912633 45 H 11.097148 10.595225 9.305425 9.336677 8.438331 46 H 8.540834 9.180136 8.258831 5.900405 6.069419 47 H 13.200348 12.933288 11.374584 10.802387 9.857360 16 17 18 19 20 16 O 0.000000 17 O 2.710553 0.000000 18 O 10.796484 11.052079 0.000000 19 O 8.969815 9.107902 2.506109 0.000000 20 O 7.243584 8.088960 6.436116 6.440015 0.000000 21 O 8.046476 9.367133 4.591696 4.231880 4.719980 22 O 9.972119 10.742411 2.598285 2.652307 6.642013 23 O 6.847033 6.985519 5.093023 4.539047 2.637646 24 O 6.451919 7.241380 4.599749 2.947790 4.858019 25 O 3.024363 3.605262 9.577132 8.258601 4.931600 26 O 4.808682 5.744061 7.072664 6.137289 2.494366 27 O 8.548228 9.152035 2.548196 2.554700 4.274419 28 O 6.755471 7.829382 5.075566 4.620232 2.444122 29 P 9.538695 10.006058 1.588462 1.598988 5.925515 30 P 6.305254 6.991632 5.713947 5.199871 1.599306 31 P 7.242702 8.201265 4.065456 3.291338 3.957957 32 H 6.832673 4.196934 12.823728 11.097053 10.312762 33 H 5.428845 5.189767 9.914840 9.048826 4.786586 34 H 3.959410 4.949259 6.883746 5.292849 4.296100 35 H 4.223218 4.291372 7.109195 5.631703 4.174122 36 H 2.556952 4.433386 9.164585 7.774201 4.850787 37 H 2.087062 2.882713 9.004251 7.017261 6.537765 38 H 3.320455 2.073911 9.113021 7.316150 6.368364 39 H 2.839220 2.623074 11.389955 9.868954 6.953569 40 H 9.607114 7.504321 12.930674 11.962241 10.035286 41 H 9.060749 7.344662 12.043316 11.276240 8.614361 42 H 0.969780 3.616596 10.722002 8.909251 7.269226 43 H 3.625977 0.986445 11.345795 9.458600 8.394008 44 H 10.677039 10.719948 0.973449 2.584396 6.290330 45 H 8.067406 8.293189 3.355333 0.981600 6.191594 46 H 7.668081 8.255830 6.728870 6.852002 0.971991 47 H 8.767347 9.998466 4.175014 3.911605 5.562221 21 22 23 24 25 21 O 0.000000 22 O 2.924045 0.000000 23 O 4.728404 5.715671 0.000000 24 O 2.637749 3.556223 3.592661 0.000000 25 O 7.379411 9.349878 4.800545 5.989985 0.000000 26 O 4.770406 6.818972 2.621778 3.859393 2.843721 27 O 2.562886 2.563642 3.229537 2.568180 7.313424 28 O 2.450961 4.559640 2.638375 2.625503 5.351965 29 P 3.306310 1.478536 4.596812 3.159441 8.622584 30 P 4.073828 5.797792 1.474297 3.474792 4.296841 31 P 1.589498 3.118443 3.289660 1.483755 6.329320 32 H 12.417433 13.264093 8.807075 10.107873 6.468276 33 H 8.528052 10.284389 4.823607 7.315305 2.502489 34 H 4.438405 6.188326 3.431749 2.691624 3.388197 35 H 5.664641 7.049008 2.764206 3.745142 2.703063 36 H 6.127831 8.405865 5.041998 5.061795 2.051228 37 H 6.723435 8.243147 5.529828 4.714044 3.314434 38 H 7.808995 9.037746 4.972541 5.624711 2.773865 39 H 9.292210 11.164979 6.649472 7.690075 2.066931 40 H 13.350078 14.088168 8.812396 11.439190 7.776666 41 H 12.278897 13.199506 7.686807 10.604623 6.811190 42 H 7.640813 9.680479 7.037902 6.244418 3.556075 43 H 9.983184 11.244471 7.184161 7.801309 3.966981 44 H 5.133844 3.429897 4.698055 4.771737 9.303491 45 H 3.912475 2.941637 4.298166 2.154157 7.550343 46 H 5.574915 7.259196 2.721451 5.542422 5.095757 47 H 0.983940 2.121192 5.326855 2.943818 8.223851 26 27 28 29 30 26 O 0.000000 27 O 4.674192 0.000000 28 O 2.542822 2.547882 0.000000 29 P 6.138516 1.654723 4.089525 0.000000 30 P 1.595152 3.410669 1.649972 4.983561 0.000000 31 P 3.730778 1.632911 1.602435 2.774400 2.911864 32 H 8.513180 11.442500 10.591529 12.192023 9.353869 33 H 3.808756 7.901896 6.156530 9.320280 4.654284 34 H 2.087225 4.588866 3.059348 5.651602 2.923342 35 H 2.082309 5.051591 3.779539 6.172026 2.820927 36 H 2.576195 6.723073 4.554070 7.977941 4.134518 37 H 4.068071 6.934710 5.590897 7.742303 5.257618 38 H 4.153024 7.266853 6.115058 8.170076 5.162240 39 H 4.896898 9.221220 7.374210 10.422800 6.321424 40 H 9.219431 11.844901 11.145288 12.775373 9.577572 41 H 8.051786 10.826354 9.970761 11.905004 8.349505 42 H 4.876968 8.421454 6.576810 9.386045 6.354722 43 H 6.178531 9.550592 8.321332 10.405194 7.336013 44 H 6.920005 2.773477 5.183820 2.160884 5.538379 45 H 5.550629 2.653891 4.226563 2.140599 4.824696 46 H 3.012399 4.790516 3.288063 6.404875 2.144084 47 H 5.644109 2.651408 3.305914 2.871599 4.869681 31 32 33 34 35 31 P 0.000000 32 H 10.986453 0.000000 33 H 7.352554 6.438456 0.000000 34 H 3.354357 8.206233 5.147016 0.000000 35 H 4.295489 6.839144 3.861152 1.782432 0.000000 36 H 5.401083 8.063487 4.337137 2.509032 3.066432 37 H 5.739721 6.745754 5.567621 2.535373 2.913246 38 H 6.489856 4.735586 4.125076 3.482767 2.382172 39 H 8.231144 5.266682 3.356001 5.048360 4.296615 40 H 11.844657 4.486370 6.200931 9.803379 8.056698 41 H 10.828450 5.267885 4.875016 8.942614 7.199909 42 H 7.006488 7.777188 6.038253 3.900270 4.557754 43 H 8.729424 3.223906 5.085888 5.570841 4.632374 44 H 4.337470 12.215209 9.464569 6.821883 6.802584 45 H 2.872780 10.522899 8.553350 4.473150 4.957000 46 H 4.705227 10.103842 4.459893 4.898830 4.433926 47 H 2.124694 12.982980 9.373624 5.140331 6.342328 36 37 38 39 40 36 H 0.000000 37 H 2.779533 0.000000 38 H 3.755104 2.409582 0.000000 39 H 3.514482 3.898377 3.047838 0.000000 40 H 9.762327 9.405942 7.012665 7.241878 0.000000 41 H 8.811023 8.894923 6.572034 6.595210 1.743980 42 H 2.473117 2.299327 4.051948 3.689072 10.518476 43 H 5.137592 3.726872 2.288036 2.806117 6.621893 44 H 9.098450 8.875697 8.733655 11.063894 12.138077 45 H 6.971316 6.103851 6.576162 9.115946 11.678532 46 H 5.379132 7.000463 6.498747 7.024673 9.433237 47 H 6.985289 7.323665 8.430361 10.100979 13.958414 41 42 43 44 45 41 H 0.000000 42 H 9.914043 0.000000 43 H 6.593662 4.559049 0.000000 44 H 11.280227 10.690194 10.935811 0.000000 45 H 11.010430 7.983429 8.702165 3.441681 0.000000 46 H 7.950120 7.800112 8.451340 6.460070 6.675116 47 H 12.941081 8.352712 10.609850 4.853574 3.715333 46 47 46 H 0.000000 47 H 6.368052 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.030618 -0.972677 -1.946187 2 6 0 3.601742 -0.568360 1.655105 3 6 0 -0.079645 1.318017 0.248230 4 6 0 4.964930 -1.621545 0.415891 5 6 0 5.864665 -2.499929 -0.224611 6 6 0 4.685379 -0.429911 -0.258941 7 6 0 1.032701 2.335160 0.459416 8 6 0 1.642534 2.867644 -0.852443 9 6 0 2.760367 1.845045 -1.106137 10 6 0 3.254808 1.593478 0.342563 11 7 0 6.238400 -3.676917 0.327267 12 7 0 6.385807 -2.148695 -1.416632 13 7 0 5.194089 -0.054142 -1.446792 14 7 0 4.273239 -1.694341 1.610637 15 7 0 3.790142 0.242303 0.546774 16 8 0 2.244999 4.136563 -0.661456 17 8 0 3.724024 2.299807 -1.997835 18 8 0 -6.027879 -2.794522 -0.950624 19 8 0 -4.591245 -1.389064 -2.447738 20 8 0 -1.777731 -0.431407 3.265477 21 8 0 -5.223531 1.438239 0.636962 22 8 0 -6.672140 -0.292101 -1.222472 23 8 0 -1.462583 -1.420361 0.840641 24 8 0 -3.333402 0.929042 -1.131046 25 8 0 2.128868 1.746081 1.187567 26 8 0 -0.571071 0.936625 1.564206 27 8 0 -4.567666 -0.974253 0.072949 28 8 0 -3.084618 0.566993 1.457446 29 15 0 -5.581453 -1.289988 -1.196166 30 15 0 -1.655922 -0.226671 1.684014 31 15 0 -3.998648 0.554780 0.141316 32 1 0 6.476875 -0.734340 -2.908888 33 1 0 2.935266 -0.260377 2.447050 34 1 0 -0.902604 1.758164 -0.325679 35 1 0 0.275287 0.421664 -0.267324 36 1 0 0.642682 3.155197 1.072760 37 1 0 0.919656 2.886717 -1.679876 38 1 0 2.282030 0.912180 -1.453545 39 1 0 4.026127 2.326006 0.607652 40 1 0 6.792543 -4.314777 -0.224052 41 1 0 5.767495 -4.011659 1.153940 42 1 0 1.538567 4.791669 -0.550711 43 1 0 4.384438 1.570721 -2.071051 44 1 0 -5.286988 -3.422856 -1.012910 45 1 0 -4.036849 -0.580533 -2.497333 46 1 0 -1.279429 -1.216579 3.548265 47 1 0 -6.003257 1.254870 0.065524 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2086680 0.0522347 0.0490678 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4001.0320881344 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66967156 A.U. after 11 cycles Convg = 0.8670D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008811080 RMS 0.000741703 Step number 31 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.70D-01 RLast= 1.74D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00213 0.00286 0.00516 0.00561 0.00689 Eigenvalues --- 0.00889 0.01158 0.01341 0.01930 0.02113 Eigenvalues --- 0.02192 0.02234 0.02253 0.02369 0.02378 Eigenvalues --- 0.02578 0.02617 0.02873 0.02927 0.03175 Eigenvalues --- 0.03282 0.03737 0.04226 0.04509 0.04815 Eigenvalues --- 0.05124 0.05203 0.05356 0.05418 0.05471 Eigenvalues --- 0.05495 0.05542 0.05619 0.05680 0.05695 Eigenvalues --- 0.05973 0.06083 0.06220 0.06552 0.07393 Eigenvalues --- 0.07783 0.09439 0.10349 0.11660 0.13123 Eigenvalues --- 0.13722 0.13822 0.13895 0.14679 0.14750 Eigenvalues --- 0.15151 0.15430 0.15798 0.15897 0.15985 Eigenvalues --- 0.15993 0.16001 0.16003 0.16010 0.16088 Eigenvalues --- 0.16157 0.16381 0.16533 0.16903 0.17489 Eigenvalues --- 0.18001 0.18743 0.18977 0.20645 0.21253 Eigenvalues --- 0.21642 0.22066 0.22286 0.22432 0.22838 Eigenvalues --- 0.23499 0.23687 0.23996 0.24723 0.24896 Eigenvalues --- 0.25011 0.25048 0.25326 0.25958 0.27327 Eigenvalues --- 0.27589 0.28473 0.29712 0.33910 0.34041 Eigenvalues --- 0.34187 0.34228 0.34249 0.34301 0.37674 Eigenvalues --- 0.38850 0.39314 0.39898 0.40562 0.41587 Eigenvalues --- 0.43284 0.44015 0.44308 0.46765 0.47270 Eigenvalues --- 0.50248 0.50827 0.51092 0.51406 0.51812 Eigenvalues --- 0.52449 0.53335 0.54218 0.55324 0.56429 Eigenvalues --- 0.59827 0.61321 0.62234 0.64641 0.73687 Eigenvalues --- 0.76832 0.77176 0.78223 0.84241 0.90022 Eigenvalues --- 0.92520 0.93916 0.94934 0.98216 0.98692 Eigenvalues --- 0.99431 0.99599 0.99959 1.00659 1.06876 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.49920 -1.70054 0.28271 -0.60978 0.33406 DIIS coeff's: 0.37328 -0.66530 0.43227 -0.17553 0.27524 DIIS coeff's: -0.19029 0.14468 Cosine: 0.444 > 0.000 Length: 1.415 GDIIS step was calculated using 12 of the last 12 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.04733564 RMS(Int)= 0.00053395 Iteration 2 RMS(Cart)= 0.00216496 RMS(Int)= 0.00005159 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00005158 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005158 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52800 0.00012 0.00019 0.00005 0.00025 2.52825 R2 2.53032 -0.00012 0.00017 -0.00009 0.00008 2.53040 R3 2.05515 -0.00004 -0.00019 0.00011 -0.00008 2.05507 R4 2.47887 0.00021 0.00031 0.00016 0.00049 2.47936 R5 2.61921 -0.00049 -0.00038 -0.00020 -0.00062 2.61859 R6 2.04075 0.00002 -0.00008 0.00009 0.00001 2.04076 R7 2.87617 -0.00002 0.00082 -0.00043 0.00039 2.87656 R8 2.75067 -0.00094 0.00100 -0.00017 0.00084 2.75151 R9 2.07040 0.00011 -0.00012 -0.00023 -0.00036 2.07005 R10 2.06596 0.00005 0.00015 -0.00036 -0.00020 2.06576 R11 2.66667 -0.00013 0.00004 -0.00020 -0.00016 2.66652 R12 2.64125 0.00015 -0.00005 0.00005 0.00000 2.64125 R13 2.61244 -0.00009 0.00037 0.00008 0.00050 2.61294 R14 2.55606 -0.00012 -0.00002 -0.00002 -0.00004 2.55602 R15 2.54649 0.00005 0.00013 0.00002 0.00016 2.54664 R16 2.54305 -0.00017 -0.00010 -0.00005 -0.00016 2.54289 R17 2.60652 -0.00039 -0.00066 0.00002 -0.00068 2.60583 R18 2.91313 0.00086 0.00080 0.00097 0.00178 2.91491 R19 2.72461 -0.00053 -0.00081 -0.00020 -0.00098 2.72363 R20 2.07075 0.00006 -0.00012 0.00001 -0.00012 2.07064 R21 2.90282 -0.00054 -0.00113 0.00025 -0.00088 2.90194 R22 2.67888 -0.00117 -0.00154 -0.00057 -0.00211 2.67677 R23 2.07660 0.00004 0.00037 0.00000 0.00037 2.07697 R24 2.93151 -0.00094 0.00029 -0.00000 0.00026 2.93177 R25 2.62568 0.00064 0.00069 0.00090 0.00159 2.62727 R26 2.08705 -0.00009 -0.00059 -0.00006 -0.00065 2.08639 R27 2.77343 0.00003 0.00122 0.00038 0.00160 2.77504 R28 2.67585 -0.00020 -0.00151 -0.00055 -0.00207 2.67379 R29 2.07165 0.00010 -0.00026 0.00005 -0.00020 2.07144 R30 1.90656 0.00007 -0.00006 0.00008 0.00002 1.90657 R31 1.90590 0.00004 -0.00015 0.00010 -0.00005 1.90586 R32 1.83262 -0.00014 0.00016 -0.00008 0.00008 1.83270 R33 1.86411 -0.00039 -0.00041 -0.00054 -0.00095 1.86316 R34 3.00176 0.00022 -0.00072 0.00018 -0.00054 3.00122 R35 1.83955 -0.00010 -0.00005 -0.00015 -0.00020 1.83935 R36 3.02165 0.00000 0.00187 -0.00018 0.00169 3.02334 R37 1.85495 0.00211 0.00024 0.00080 0.00104 1.85600 R38 3.02225 -0.00013 0.00012 0.00018 0.00030 3.02255 R39 1.83680 0.00002 -0.00001 0.00015 0.00014 1.83694 R40 3.00372 0.00012 -0.00087 -0.00004 -0.00092 3.00280 R41 1.85938 0.00137 0.00068 0.00213 0.00281 1.86219 R42 2.79403 0.00117 0.00063 0.00074 0.00137 2.79540 R43 2.78602 -0.00022 0.00030 -0.00017 0.00013 2.78615 R44 2.80389 0.00206 0.00062 0.00025 0.00087 2.80477 R45 3.01440 -0.00020 -0.00057 0.00029 -0.00028 3.01412 R46 3.12697 -0.00174 -0.00482 -0.00036 -0.00518 3.12179 R47 3.08575 -0.00096 -0.00085 0.00148 0.00063 3.08638 R48 3.11800 -0.00022 0.00220 0.00119 0.00339 3.12138 R49 3.02816 -0.00142 0.00287 0.00071 0.00358 3.03174 A1 2.24118 0.00031 0.00026 0.00022 0.00051 2.24169 A2 2.01986 -0.00017 -0.00041 -0.00006 -0.00043 2.01943 A3 2.02214 -0.00014 0.00005 -0.00017 -0.00008 2.02206 A4 1.98817 0.00002 -0.00005 -0.00019 -0.00028 1.98789 A5 2.19640 -0.00006 0.00043 -0.00012 0.00035 2.19674 A6 2.09844 0.00005 -0.00037 0.00034 0.00001 2.09845 A7 1.87172 0.00028 -0.00111 0.00007 -0.00104 1.87068 A8 1.93176 -0.00000 0.00053 0.00035 0.00088 1.93264 A9 1.95637 -0.00025 0.00099 -0.00172 -0.00073 1.95563 A10 1.90207 -0.00019 -0.00026 0.00205 0.00179 1.90387 A11 1.89771 -0.00000 -0.00143 -0.00084 -0.00227 1.89544 A12 1.90310 0.00016 0.00116 0.00018 0.00134 1.90443 A13 2.02536 0.00013 -0.00023 0.00008 -0.00016 2.02521 A14 2.31651 -0.00021 0.00040 -0.00006 0.00035 2.31686 A15 1.94130 0.00008 -0.00021 -0.00002 -0.00020 1.94111 A16 2.13249 0.00010 0.00043 0.00008 0.00051 2.13301 A17 2.07812 -0.00014 -0.00037 -0.00005 -0.00041 2.07771 A18 2.07244 0.00004 -0.00006 -0.00005 -0.00010 2.07234 A19 2.20017 0.00008 0.00095 0.00006 0.00106 2.20123 A20 1.83722 -0.00017 0.00015 -0.00014 -0.00001 1.83722 A21 2.24578 0.00009 -0.00124 0.00007 -0.00109 2.24469 A22 1.98436 0.00007 -0.00012 -0.00004 -0.00021 1.98415 A23 1.93122 0.00016 0.00366 -0.00046 0.00317 1.93439 A24 1.89405 0.00006 -0.00071 0.00076 0.00009 1.89414 A25 1.84434 -0.00020 -0.00268 -0.00027 -0.00288 1.84146 A26 1.93760 -0.00012 0.00250 -0.00026 0.00224 1.93984 A27 1.86887 0.00002 -0.00280 0.00025 -0.00256 1.86631 A28 1.77060 -0.00020 -0.00144 -0.00065 -0.00204 1.76855 A29 1.94192 0.00009 0.00005 0.00050 0.00054 1.94246 A30 1.96767 0.00004 0.00051 -0.00055 -0.00008 1.96760 A31 1.88480 -0.00014 -0.00089 -0.00002 -0.00092 1.88388 A32 1.94540 0.00012 0.00106 0.00004 0.00109 1.94649 A33 1.94494 0.00006 0.00049 0.00060 0.00111 1.94605 A34 1.75754 0.00012 0.00180 0.00043 0.00229 1.75984 A35 1.97448 -0.00033 -0.00015 0.00014 -0.00002 1.97446 A36 1.87452 0.00003 0.00072 -0.00040 0.00035 1.87486 A37 2.01678 -0.00002 -0.00297 -0.00076 -0.00374 2.01304 A38 1.87007 0.00002 0.00155 0.00125 0.00285 1.87292 A39 1.95516 0.00019 -0.00057 -0.00051 -0.00109 1.95407 A40 1.97741 -0.00002 -0.00394 -0.00017 -0.00410 1.97331 A41 1.86124 0.00025 0.00347 0.00055 0.00406 1.86530 A42 1.91954 -0.00032 -0.00146 -0.00006 -0.00153 1.91800 A43 1.88202 -0.00023 0.00250 0.00055 0.00303 1.88505 A44 1.90169 0.00016 -0.00043 -0.00059 -0.00100 1.90070 A45 1.92106 0.00017 0.00003 -0.00026 -0.00024 1.92082 A46 2.07025 -0.00005 -0.00039 -0.00007 -0.00024 2.07001 A47 2.08774 0.00003 -0.00009 0.00014 0.00027 2.08801 A48 2.08807 0.00002 -0.00019 0.00004 0.00008 2.08816 A49 2.06760 -0.00012 0.00025 -0.00011 0.00015 2.06775 A50 1.95393 -0.00025 -0.00090 -0.00021 -0.00114 1.95278 A51 1.81339 -0.00019 -0.00020 0.00010 -0.00007 1.81332 A52 1.84449 0.00028 0.00018 0.00027 0.00062 1.84510 A53 2.21449 -0.00007 0.00343 0.00020 0.00396 2.21845 A54 2.21949 -0.00020 -0.00447 -0.00081 -0.00496 2.21454 A55 1.88649 0.00011 0.00007 0.00024 0.00031 1.88680 A56 1.84424 0.00030 0.00022 -0.00057 -0.00036 1.84389 A57 1.96880 0.00090 0.00232 0.00218 0.00449 1.97329 A58 1.91587 0.00032 0.00294 0.00242 0.00536 1.92123 A59 1.93056 -0.00002 -0.00211 0.00059 -0.00152 1.92905 A60 1.90286 -0.00012 -0.00322 0.00246 -0.00076 1.90209 A61 1.92537 -0.00004 -0.00062 0.00010 -0.00037 1.92500 A62 2.08127 -0.00054 0.00047 0.00099 0.00146 2.08274 A63 2.00896 -0.00881 -0.00188 0.00074 -0.00114 2.00781 A64 2.21808 0.00008 -0.01527 -0.00077 -0.01605 2.20203 A65 1.80940 -0.00022 -0.00000 -0.00115 -0.00111 1.80829 A66 2.02049 0.00040 -0.00262 0.00031 -0.00230 2.01819 A67 1.80735 0.00152 0.00271 0.00135 0.00409 1.81144 A68 2.07684 0.00051 0.00168 -0.00136 0.00038 2.07721 A69 1.80569 -0.00174 0.00188 -0.00065 0.00132 1.80701 A70 1.91433 -0.00052 -0.00311 0.00171 -0.00142 1.91291 A71 2.06236 0.00048 0.00161 -0.00057 0.00107 2.06343 A72 1.79202 -0.00019 -0.00075 -0.00007 -0.00080 1.79123 A73 1.70259 0.00027 -0.00071 -0.00149 -0.00220 1.70039 A74 2.04689 0.00014 0.00027 -0.00017 0.00014 2.04703 A75 2.00917 -0.00017 -0.00284 0.00020 -0.00265 2.00652 A76 1.80060 -0.00062 0.00243 0.00219 0.00462 1.80522 A77 2.06316 0.00107 0.00124 0.00279 0.00412 2.06728 A78 1.83897 -0.00168 -0.00572 0.00153 -0.00406 1.83491 A79 1.75098 -0.00081 0.00186 -0.00055 0.00131 1.75228 A80 1.93535 -0.00084 0.00178 -0.00274 -0.00095 1.93439 A81 2.03382 0.00030 -0.00046 -0.00014 -0.00062 2.03320 A82 1.81346 0.00196 0.00050 -0.00092 -0.00044 1.81302 D1 -0.00381 0.00008 0.00135 -0.00040 0.00096 -0.00285 D2 -3.14104 -0.00004 0.00028 0.00004 0.00032 -3.14072 D3 0.00098 -0.00006 -0.00012 0.00040 0.00028 0.00126 D4 3.13821 0.00007 0.00095 -0.00004 0.00091 3.13912 D5 0.01699 -0.00032 -0.00121 -0.00276 -0.00398 0.01301 D6 3.13794 0.00001 0.00219 -0.00110 0.00106 3.13900 D7 -0.02053 0.00034 0.00253 0.00075 0.00327 -0.01726 D8 -3.06339 0.00030 0.00325 0.00433 0.00751 -3.05588 D9 3.14042 0.00004 -0.00068 -0.00081 -0.00147 3.13896 D10 0.09756 -0.00000 0.00004 0.00278 0.00278 0.10034 D11 -3.11865 0.00005 0.00449 -0.00884 -0.00433 -3.12298 D12 1.09231 0.00014 0.00543 -0.00814 -0.00274 1.08957 D13 -0.95339 -0.00002 0.00712 -0.00864 -0.00150 -0.95489 D14 -1.04587 -0.00001 0.00381 -0.00613 -0.00229 -1.04817 D15 -3.11810 0.00008 0.00476 -0.00543 -0.00071 -3.11880 D16 1.11939 -0.00008 0.00645 -0.00593 0.00053 1.11993 D17 1.08298 0.00002 0.00637 -0.00685 -0.00046 1.08252 D18 -0.98925 0.00011 0.00732 -0.00615 0.00113 -0.98812 D19 -3.03494 -0.00004 0.00901 -0.00665 0.00237 -3.03257 D20 -3.04188 0.00000 -0.02156 -0.00069 -0.02225 -3.06413 D21 1.14945 -0.00005 -0.02141 -0.00229 -0.02370 1.12576 D22 -0.92302 -0.00014 -0.02183 -0.00320 -0.02502 -0.94804 D23 3.12306 -0.00003 0.00023 -0.00087 -0.00064 3.12242 D24 -0.00120 -0.00004 -0.00084 0.00037 -0.00047 -0.00167 D25 -0.02275 -0.00004 -0.00102 -0.00028 -0.00131 -0.02406 D26 3.13617 -0.00006 -0.00209 0.00096 -0.00114 3.13503 D27 -0.00175 0.00007 0.00225 -0.00037 0.00188 0.00014 D28 3.13335 0.00002 0.00106 -0.00294 -0.00187 3.13148 D29 -3.14002 0.00009 0.00326 -0.00084 0.00241 -3.13761 D30 -0.00492 0.00003 0.00207 -0.00341 -0.00135 -0.00626 D31 3.13860 0.00019 0.00062 0.00321 0.00387 -3.14072 D32 -0.00706 0.00017 -0.00058 0.00378 0.00322 -0.00384 D33 3.01130 -0.00001 0.00022 0.00070 0.00089 3.01219 D34 0.15994 -0.00001 0.00015 0.00027 0.00044 0.16038 D35 -0.14757 0.00001 0.00128 -0.00053 0.00072 -0.14685 D36 -2.99893 0.00000 0.00121 -0.00097 0.00027 -2.99866 D37 0.00367 -0.00003 -0.00075 -0.00004 -0.00079 0.00288 D38 -3.12119 -0.00004 -0.00178 0.00116 -0.00064 -3.12183 D39 0.00189 -0.00003 -0.00176 0.00001 -0.00175 0.00014 D40 -3.13168 0.00004 -0.00027 0.00319 0.00288 -3.12880 D41 0.01426 -0.00021 -0.00262 0.00161 -0.00100 0.01326 D42 3.05675 -0.00015 -0.00259 -0.00191 -0.00457 3.05218 D43 -3.13405 -0.00027 -0.00386 -0.00105 -0.00488 -3.13893 D44 -0.09157 -0.00021 -0.00383 -0.00457 -0.00844 -0.10001 D45 -1.55327 -0.00011 0.01350 0.00292 0.01642 -1.53685 D46 2.72901 0.00011 0.01525 0.00308 0.01832 2.74733 D47 0.52923 -0.00007 0.01415 0.00231 0.01646 0.54569 D48 0.56807 -0.00000 0.01614 0.00213 0.01826 0.58633 D49 -1.43283 0.00022 0.01788 0.00230 0.02016 -1.41267 D50 2.65057 0.00004 0.01679 0.00153 0.01830 2.66887 D51 2.58840 -0.00015 0.01257 0.00215 0.01473 2.60314 D52 0.58750 0.00008 0.01431 0.00231 0.01663 0.60413 D53 -1.61228 -0.00010 0.01322 0.00154 0.01478 -1.59751 D54 1.92439 0.00005 -0.03051 -0.00467 -0.03517 1.88922 D55 -0.23093 -0.00000 -0.03079 -0.00417 -0.03493 -0.26586 D56 -2.29767 0.00022 -0.03097 -0.00386 -0.03484 -2.33251 D57 -0.65885 -0.00004 0.00278 0.00038 0.00313 -0.65571 D58 -2.82168 0.00008 0.00523 0.00095 0.00617 -2.81551 D59 1.29490 0.00004 0.00555 0.00180 0.00733 1.30223 D60 1.38411 -0.00008 0.00180 0.00063 0.00243 1.38653 D61 -0.77873 0.00004 0.00426 0.00120 0.00547 -0.77326 D62 -2.94533 -0.00001 0.00458 0.00205 0.00662 -2.93871 D63 -2.75716 -0.00003 0.00251 0.00139 0.00389 -2.75327 D64 1.36319 0.00009 0.00497 0.00196 0.00693 1.37012 D65 -0.80341 0.00005 0.00529 0.00281 0.00808 -0.79532 D66 -1.26747 -0.00017 0.02940 -0.00118 0.02825 -1.23922 D67 3.08703 0.00009 0.03156 -0.00064 0.03089 3.11792 D68 0.94483 -0.00001 0.03049 -0.00106 0.02944 0.97427 D69 2.61871 0.00007 -0.01749 -0.00162 -0.01910 2.59962 D70 0.55103 0.00020 -0.02056 -0.00256 -0.02311 0.52792 D71 -1.53158 0.00003 -0.02181 -0.00254 -0.02436 -1.55594 D72 -1.53101 -0.00027 -0.01797 -0.00155 -0.01952 -1.55053 D73 2.68449 -0.00014 -0.02105 -0.00249 -0.02354 2.66095 D74 0.60188 -0.00031 -0.02230 -0.00247 -0.02478 0.57710 D75 0.66155 -0.00003 -0.01962 -0.00176 -0.02137 0.64018 D76 -1.40613 0.00011 -0.02269 -0.00270 -0.02538 -1.43151 D77 2.79444 -0.00007 -0.02394 -0.00268 -0.02663 2.76782 D78 3.13058 0.00004 -0.00203 0.00105 -0.00100 3.12958 D79 1.11750 0.00014 -0.00231 0.00092 -0.00137 1.11613 D80 -1.03076 -0.00002 -0.00163 0.00024 -0.00138 -1.03214 D81 -2.43954 -0.00007 0.02035 0.00047 0.02079 -2.41875 D82 0.82143 -0.00015 0.02071 0.00473 0.02544 0.84687 D83 -0.38392 0.00008 0.02396 0.00142 0.02538 -0.35854 D84 2.87705 -0.00000 0.02432 0.00568 0.03003 2.90708 D85 1.70085 0.00024 0.02519 0.00109 0.02627 1.72712 D86 -1.32136 0.00016 0.02555 0.00535 0.03092 -1.29044 D87 -0.20537 -0.00001 0.03261 0.00433 0.03697 -0.16840 D88 -2.33450 -0.00000 0.03391 0.00392 0.03785 -2.29665 D89 1.87625 -0.00015 0.03292 0.00444 0.03739 1.91364 D90 0.75389 -0.00102 -0.03046 -0.01075 -0.04129 0.71260 D91 3.06069 -0.00021 -0.03019 -0.01334 -0.04350 3.01718 D92 -1.12687 0.00042 -0.03366 -0.01011 -0.04371 -1.17058 D93 -2.81741 0.00072 0.01035 -0.00208 0.00824 -2.80916 D94 1.19231 -0.00004 0.01247 -0.00037 0.01218 1.20449 D95 -0.93540 0.00171 0.01401 -0.00122 0.01273 -0.92267 D96 0.50784 -0.00013 -0.01500 -0.00696 -0.02198 0.48586 D97 -1.77485 -0.00051 -0.01605 -0.00623 -0.02226 -1.79711 D98 2.66899 0.00010 -0.01823 -0.00809 -0.02633 2.64266 D99 1.26624 -0.00014 0.02997 0.00772 0.03775 1.30399 D100 -0.90740 0.00164 0.03146 0.00813 0.03955 -0.86785 D101 -2.78641 0.00028 0.03186 0.00888 0.04070 -2.74571 D102 3.03094 0.00006 -0.01901 -0.00761 -0.02663 3.00431 D103 0.73891 -0.00052 -0.02084 -0.00665 -0.02747 0.71144 D104 -1.48933 0.00012 -0.01929 -0.00862 -0.02792 -1.51725 D105 -3.08573 -0.00025 0.00650 0.00092 0.00741 -3.07832 D106 1.31391 0.00006 0.00496 0.00193 0.00682 1.32073 D107 -0.91920 0.00086 0.00327 0.00300 0.00635 -0.91285 D108 1.29314 0.00078 -0.01630 0.00205 -0.01439 1.27876 D109 -0.95866 0.00118 -0.01545 -0.00074 -0.01605 -0.97471 D110 3.12643 0.00003 -0.01610 0.00164 -0.01446 3.11197 D111 -2.62729 -0.00089 -0.04474 -0.01785 -0.06260 -2.68988 D112 -0.42790 -0.00021 -0.04467 -0.01945 -0.06411 -0.49201 D113 1.82381 -0.00064 -0.04426 -0.01780 -0.06207 1.76174 D114 3.08917 -0.00022 0.03934 0.01543 0.05465 -3.13936 D115 -0.94428 0.00071 0.04208 0.01849 0.06060 -0.88368 D116 1.18995 0.00129 0.04436 0.01423 0.05868 1.24863 Item Value Threshold Converged? Maximum Force 0.008811 0.002500 NO RMS Force 0.000742 0.001667 YES Maximum Displacement 0.178245 0.010000 NO RMS Displacement 0.048859 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361960 0.000000 3 C 6.856206 4.305851 0.000000 4 C 2.671127 2.122410 5.790201 0.000000 5 C 2.307637 3.519579 7.032794 1.411061 0.000000 6 C 2.224205 2.203826 5.062550 1.397691 2.382431 7 C 6.452587 4.034391 1.522210 5.563770 6.856732 8 C 5.934591 4.671572 2.565692 5.721444 6.853531 9 C 4.399627 3.755786 3.177771 4.378603 5.410574 10 C 4.413077 2.555772 3.329417 3.641516 4.885596 11 N 3.539216 4.288060 8.000955 2.419785 1.352587 12 N 1.337893 4.436487 7.484826 2.377717 1.347625 13 N 1.339031 3.524055 5.681314 2.445753 2.816111 14 N 4.032283 1.312021 5.403895 1.382707 2.559608 15 N 3.563836 1.385698 3.983470 2.206783 3.523514 16 O 6.490308 5.417911 3.768624 6.461585 7.575186 17 O 4.012465 4.648875 4.516586 4.775748 5.554057 18 O 12.288020 10.234854 7.320303 11.180702 11.972025 19 O 10.661709 9.167843 5.870696 9.979181 10.762421 20 O 9.341119 5.515759 3.877794 7.322920 8.558409 21 O 11.768352 9.020581 5.131034 10.581086 11.749354 22 O 12.735563 10.609877 6.890933 11.798454 12.756585 23 O 7.997047 5.156851 3.116713 6.411733 7.450228 24 O 9.542185 7.503592 3.473206 8.732904 9.786854 25 O 5.696876 2.786539 2.440268 4.475130 5.834543 26 O 7.683480 4.365523 1.456036 6.148539 7.457395 27 O 10.799629 8.295740 5.028692 9.548466 10.543239 28 O 9.849091 6.720067 3.349728 8.364178 9.571313 29 P 11.656434 9.608585 6.222997 10.670396 11.560596 30 P 8.505903 5.197815 2.634275 6.827187 8.030437 31 P 10.338139 7.749143 3.962344 9.174844 10.288786 32 H 1.087495 5.396025 7.540617 3.758343 3.270718 33 H 5.420405 1.079923 3.981705 3.178150 4.554024 34 H 7.596421 5.378743 1.095422 6.757513 7.943369 35 H 6.113818 3.884545 1.093154 5.091290 6.242035 36 H 7.429926 4.780147 2.139555 6.469698 7.801204 37 H 6.413708 5.481058 2.684189 6.399123 7.447489 38 H 4.223092 3.671763 2.926711 4.126121 5.088370 39 H 4.600615 3.118822 4.240566 4.053812 5.216859 40 H 3.835935 5.268509 8.847271 3.317201 2.038139 41 H 4.349541 4.100295 7.904801 2.627823 2.048332 42 H 7.444280 6.136298 3.915853 7.328143 8.480884 43 H 3.042102 4.373231 5.023348 4.098101 4.719158 44 H 11.696781 9.769232 7.176955 10.586273 11.305043 45 H 10.078118 8.626944 5.115928 9.482238 10.316607 46 H 9.082472 5.187090 4.330433 6.906121 8.083567 47 H 12.381044 9.821024 5.895925 11.289835 12.407647 6 7 8 9 10 6 C 0.000000 7 C 4.627442 0.000000 8 C 4.524450 1.542505 0.000000 9 C 3.098541 2.380814 1.535640 0.000000 10 C 2.547289 2.343909 2.379180 1.551424 0.000000 11 N 3.646747 7.938676 8.077530 6.678974 6.055487 12 N 2.679922 7.221393 6.925480 5.402829 5.182315 13 N 1.345639 5.158516 4.639578 3.108632 3.104476 14 N 2.294396 5.277085 5.803624 4.706101 3.669803 15 N 1.378948 3.448911 3.664088 2.519583 1.468486 16 O 5.196672 2.443918 1.416484 2.388415 2.916972 17 O 3.384108 3.643218 2.443010 1.390290 2.487170 18 O 11.029266 8.820362 9.498590 9.933859 10.362665 19 O 9.577200 7.286897 7.643628 8.102199 8.817419 20 O 7.292424 4.837859 6.286441 6.680516 6.131526 21 O 10.073715 6.258363 7.111068 8.136221 8.429274 22 O 11.368388 8.227173 8.808407 9.608918 10.166968 23 O 6.307054 4.530019 5.558565 5.683002 5.625385 24 O 8.103022 4.747870 5.250291 6.082683 6.693324 25 O 3.658712 1.441285 2.376019 2.383946 1.414907 26 O 5.686642 2.397214 3.804550 4.354034 4.051269 27 O 9.269916 6.489989 7.329308 7.925223 8.228300 28 O 7.999497 4.597504 5.760908 6.523571 6.516197 29 P 10.340653 7.668070 8.277593 8.875811 9.395439 30 P 6.597957 3.911644 5.187837 5.614651 5.395005 31 P 8.707213 5.291089 6.129248 6.957094 7.285338 32 H 3.212407 7.097655 6.374441 4.873613 5.128649 33 H 3.226959 3.755105 4.711819 4.125293 2.827406 34 H 5.962604 2.167401 2.828260 3.733686 4.199643 35 H 4.436533 2.182079 2.862319 2.965493 3.229660 36 H 5.563975 1.095734 2.190733 3.311926 3.138116 37 H 5.212154 2.213076 1.099086 2.191975 3.350541 38 H 2.995603 2.693945 2.142993 1.104072 2.155278 39 H 2.947537 3.011786 2.861552 2.183077 1.096159 40 H 4.419380 8.810062 8.854483 7.412218 6.908019 41 H 4.000173 7.931839 8.260426 6.957237 6.197081 42 H 6.100200 2.691141 1.949566 3.236779 3.729613 43 H 2.726277 4.266180 3.268320 1.909028 2.661082 44 H 10.511810 8.695319 9.357839 9.645770 10.053065 45 H 8.970256 6.472231 6.753502 7.285143 8.064291 46 H 7.054431 5.255687 6.683164 6.868259 6.206891 47 H 10.780278 7.064599 7.807065 8.815827 9.214851 11 12 13 14 15 11 N 0.000000 12 N 2.323424 0.000000 13 N 4.167710 2.410487 0.000000 14 N 3.073408 3.719497 3.590050 0.000000 15 N 4.626253 4.037416 2.455222 2.261539 0.000000 16 O 8.833619 7.567461 5.187016 6.580164 4.362925 17 O 6.895536 5.224407 2.838356 5.415483 3.277675 18 O 12.423044 12.497938 11.603139 10.701504 10.404895 19 O 11.430031 11.075847 9.933287 9.739378 9.026011 20 O 9.025609 9.487389 8.369483 6.286623 6.164805 21 O 12.501157 12.289119 10.695098 9.968169 9.027633 22 O 13.428243 13.188905 11.850673 11.347575 10.571942 23 O 7.999325 8.177983 7.164364 5.746446 5.498281 24 O 10.646908 10.144792 8.533127 8.393561 7.252967 25 O 6.865083 6.334039 4.424957 4.081714 2.333009 26 O 8.256185 8.129528 6.549467 5.441548 4.484842 27 O 11.133657 11.123298 9.928151 8.974252 8.441100 28 O 10.254358 10.244854 8.795938 7.631723 6.912502 29 P 12.166558 12.018982 10.853532 10.235719 9.631309 30 P 8.656025 8.789828 7.510874 6.033382 5.541832 31 P 11.029190 10.815791 9.324661 8.622848 7.747934 32 H 4.380258 2.057844 2.060521 5.118813 4.483597 33 H 5.204993 5.513492 4.505593 2.132565 2.143207 34 H 8.937214 8.299763 6.433337 6.449686 4.965167 35 H 7.189574 6.675300 5.042093 4.815864 3.550502 36 H 8.855848 8.202770 6.114912 6.071075 4.317374 37 H 8.671635 7.434586 5.198412 6.544373 4.484792 38 H 6.303982 5.114023 3.068689 4.474142 2.584616 39 H 6.393510 5.426352 3.326273 4.154615 2.097841 40 H 1.008915 2.505564 4.712496 4.072827 5.511059 41 H 1.008536 3.234388 4.771412 2.796537 4.730926 42 H 9.719493 8.510711 6.138698 7.349808 5.184079 43 H 6.070713 4.284151 1.930725 4.930527 3.001423 44 H 11.699068 11.836432 11.089050 10.137333 9.973283 45 H 11.076568 10.584466 9.281449 9.284177 8.382766 46 H 8.428174 9.096756 8.205329 5.793312 6.012204 47 H 13.151698 12.905503 11.346257 10.726953 9.795072 16 17 18 19 20 16 O 0.000000 17 O 2.706480 0.000000 18 O 10.747904 11.045804 0.000000 19 O 8.883638 9.068279 2.505489 0.000000 20 O 7.245735 8.070037 6.512252 6.475501 0.000000 21 O 7.974065 9.325633 4.576707 4.221360 4.749348 22 O 9.857132 10.679822 2.596771 2.653998 6.680505 23 O 6.848356 6.987595 5.141968 4.558827 2.638685 24 O 6.345795 7.172220 4.605661 2.957436 4.834948 25 O 3.009667 3.601135 9.608353 8.245450 4.925547 26 O 4.811933 5.734926 7.084670 6.115507 2.493581 27 O 8.508392 9.139757 2.549884 2.554548 4.324569 28 O 6.770117 7.849593 5.078222 4.630425 2.443252 29 P 9.459530 9.970876 1.588175 1.599881 5.973440 30 P 6.308555 6.988789 5.752688 5.211637 1.599467 31 P 7.185242 8.171338 4.065979 3.294773 3.969742 32 H 6.835969 4.205608 12.879570 11.124218 10.260009 33 H 5.428202 5.190466 9.914631 9.001500 4.674870 34 H 3.970289 4.942918 6.823375 5.203932 4.300129 35 H 4.221706 4.276765 7.143011 5.640000 4.166389 36 H 2.565022 4.437334 9.114686 7.685741 4.852962 37 H 2.087008 2.886897 8.948954 6.930512 6.542046 38 H 3.317860 2.073622 9.121670 7.292533 6.351223 39 H 2.858603 2.611119 11.405683 9.839803 6.935850 40 H 9.609652 7.510879 12.997694 11.990774 9.930537 41 H 9.063817 7.351238 12.098760 11.289288 8.496186 42 H 0.969822 3.621037 10.654951 8.810874 7.264752 43 H 3.621826 0.985942 11.357268 9.436690 8.366057 44 H 10.665184 10.742529 0.973344 2.572066 6.405548 45 H 7.963389 8.231525 3.356317 0.982151 6.205124 46 H 7.681713 8.240876 6.808989 6.884395 0.972066 47 H 8.692112 9.957761 4.132927 3.892030 5.587780 21 22 23 24 25 21 O 0.000000 22 O 2.896388 0.000000 23 O 4.729867 5.729407 0.000000 24 O 2.640963 3.561259 3.558471 0.000000 25 O 7.327233 9.300707 4.834976 5.904235 0.000000 26 O 4.741047 6.781283 2.621817 3.781243 2.844409 27 O 2.558800 2.560639 3.252131 2.567991 7.319935 28 O 2.453383 4.548654 2.637765 2.627022 5.359239 29 P 3.289144 1.479262 4.620990 3.164550 8.610342 30 P 4.074611 5.800595 1.474367 3.435252 4.308388 31 P 1.589011 3.110048 3.284222 1.484218 6.291670 32 H 12.401718 13.266849 8.803997 10.074791 6.469228 33 H 8.423180 10.203596 4.773486 7.178255 2.504764 34 H 4.403292 6.101012 3.396285 2.584902 3.390032 35 H 5.673363 7.047501 2.770628 3.714429 2.705162 36 H 6.031106 8.283089 5.038734 4.926681 2.048852 37 H 6.672709 8.142106 5.523688 4.625122 3.316337 38 H 7.780873 8.996800 4.975356 5.563523 2.791963 39 H 9.243600 11.107186 6.661541 7.604907 2.065728 40 H 13.303942 14.091049 8.773286 11.373952 7.783740 41 H 12.215540 13.185271 7.636944 10.519755 6.819933 42 H 7.555833 9.548217 7.030362 6.133195 3.523738 43 H 9.947173 11.198632 7.186332 7.739590 3.964962 44 H 5.142912 3.429281 4.782431 4.788786 9.381398 45 H 3.911425 2.952336 4.293694 2.165292 7.507311 46 H 5.600318 7.298510 2.716940 5.512627 5.112143 47 H 0.985427 2.078586 5.322399 2.962498 8.174298 26 27 28 29 30 26 O 0.000000 27 O 4.671708 0.000000 28 O 2.548779 2.549191 0.000000 29 P 6.121074 1.651981 4.087742 0.000000 30 P 1.595003 3.432098 1.651764 4.999102 0.000000 31 P 3.696224 1.633245 1.604330 2.771353 2.903431 32 H 8.487599 11.461214 10.602784 12.215095 9.335723 33 H 3.726032 7.852532 6.072546 9.270391 4.570995 34 H 2.088763 4.540070 3.087244 5.574270 2.915918 35 H 2.080969 5.075833 3.823506 6.184954 2.830918 36 H 2.576214 6.671158 4.541818 7.892178 4.129434 37 H 4.072321 6.895541 5.619333 7.665755 5.262271 38 H 4.144470 7.264111 6.137568 8.151008 5.160823 39 H 4.894045 9.217661 7.383573 10.398356 6.321411 40 H 9.160972 11.843030 11.099695 12.796848 9.515869 41 H 7.984400 10.810639 9.905827 11.911517 8.274713 42 H 4.871981 8.368278 6.583060 9.291313 6.349742 43 H 6.164089 9.547084 8.338248 10.385684 7.329148 44 H 6.971918 2.800170 5.220906 2.163505 5.615027 45 H 5.507774 2.653512 4.237194 2.145493 4.817657 46 H 3.021055 4.836060 3.281592 6.452130 2.143253 47 H 5.613847 2.628877 3.302701 2.836475 4.866384 31 32 33 34 35 31 P 0.000000 32 H 10.979306 0.000000 33 H 7.253026 6.437638 0.000000 34 H 3.306631 8.186247 5.076778 0.000000 35 H 4.304626 6.808136 3.775426 1.783040 0.000000 36 H 5.317294 8.067512 4.320856 2.510100 3.066044 37 H 5.697342 6.755115 5.543390 2.539718 2.923122 38 H 6.468798 4.737761 4.108390 3.463747 2.365011 39 H 8.193332 5.235326 3.377701 5.052851 4.275888 40 H 11.802912 4.485658 6.202231 9.744560 7.989784 41 H 10.768819 5.267848 4.877287 8.875336 7.123786 42 H 6.938964 7.786076 6.016314 3.915924 4.558808 43 H 8.704482 3.232301 5.089876 5.558308 4.610770 44 H 4.361420 12.294071 9.514830 6.787062 6.863932 45 H 2.878762 10.520478 8.471050 4.370419 4.944106 46 H 4.711368 10.046047 4.369578 4.896884 4.419311 47 H 2.124776 12.973878 9.271567 5.099067 6.350946 36 37 38 39 40 36 H 0.000000 37 H 2.776475 0.000000 38 H 3.757961 2.407824 0.000000 39 H 3.546868 3.910919 3.045015 0.000000 40 H 9.756088 9.395212 7.001812 7.228403 0.000000 41 H 8.802402 8.879490 6.558943 6.591071 1.744009 42 H 2.459005 2.309479 4.051932 3.698778 10.514139 43 H 5.140880 3.729792 2.287700 2.784407 6.631479 44 H 9.093204 8.846969 8.769951 11.120943 12.235881 45 H 6.862753 6.002173 6.528105 9.058528 11.667541 46 H 5.400936 7.006223 6.482379 7.021222 9.321951 47 H 6.887620 7.268655 8.402514 10.053681 13.918415 41 42 43 44 45 41 H 0.000000 42 H 9.905488 0.000000 43 H 6.603900 4.561222 0.000000 44 H 11.373087 10.660404 10.975819 0.000000 45 H 10.983156 7.871710 8.655419 3.433801 0.000000 46 H 7.827805 7.806846 8.426211 6.580057 6.681973 47 H 12.882529 8.265489 10.576114 4.830436 3.715831 46 47 46 H 0.000000 47 H 6.388419 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.043094 -0.880111 -1.958821 2 6 0 3.563763 -0.611706 1.619946 3 6 0 -0.075578 1.257310 0.277437 4 6 0 4.951351 -1.614733 0.365689 5 6 0 5.862802 -2.466974 -0.293123 6 6 0 4.676027 -0.401290 -0.270938 7 6 0 1.004404 2.303870 0.512968 8 6 0 1.603377 2.879476 -0.786736 9 6 0 2.736467 1.880994 -1.064818 10 6 0 3.234990 1.596906 0.376600 11 7 0 6.234945 -3.660974 0.222015 12 7 0 6.397376 -2.072203 -1.465505 13 7 0 5.196469 0.017670 -1.438995 14 7 0 4.243579 -1.731545 1.547760 15 7 0 3.766045 0.238115 0.544287 16 8 0 2.186958 4.151001 -0.565183 17 8 0 3.697071 2.374993 -1.940095 18 8 0 -6.079652 -2.696801 -1.102029 19 8 0 -4.598292 -1.244327 -2.506794 20 8 0 -1.704780 -0.621698 3.252722 21 8 0 -5.184536 1.400194 0.730907 22 8 0 -6.650660 -0.166105 -1.214923 23 8 0 -1.446098 -1.496978 0.776914 24 8 0 -3.275452 0.956228 -1.039115 25 8 0 2.117638 1.738569 1.232999 26 8 0 -0.555669 0.832882 1.584883 27 8 0 -4.570508 -0.984171 0.034320 28 8 0 -3.073110 0.438451 1.528415 29 15 0 -5.587557 -1.194097 -1.250430 30 15 0 -1.626871 -0.345104 1.679280 31 15 0 -3.968926 0.525145 0.200306 32 1 0 6.500452 -0.607181 -2.906965 33 1 0 2.884925 -0.333623 2.412462 34 1 0 -0.910535 1.682604 -0.289943 35 1 0 0.309346 0.382685 -0.253459 36 1 0 0.587896 3.098498 1.142031 37 1 0 0.878634 2.907250 -1.612548 38 1 0 2.273508 0.952093 -1.441364 39 1 0 4.012978 2.318626 0.651231 40 1 0 6.799413 -4.276441 -0.344100 41 1 0 5.755240 -4.026693 1.030271 42 1 0 1.472104 4.787911 -0.410633 43 1 0 4.368216 1.658403 -2.030342 44 1 0 -5.368114 -3.346420 -1.240262 45 1 0 -4.011286 -0.456899 -2.505440 46 1 0 -1.208530 -1.425346 3.482500 47 1 0 -5.970278 1.237569 0.158866 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2102588 0.0524367 0.0493868 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4007.0335206662 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.66996476 A.U. after 12 cycles Convg = 0.6513D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007488043 RMS 0.000619891 Step number 32 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.95D+00 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00201 0.00276 0.00470 0.00562 0.00711 Eigenvalues --- 0.00818 0.01124 0.01337 0.01885 0.02113 Eigenvalues --- 0.02169 0.02211 0.02241 0.02351 0.02369 Eigenvalues --- 0.02530 0.02581 0.02873 0.02927 0.03174 Eigenvalues --- 0.03254 0.03700 0.04222 0.04509 0.04806 Eigenvalues --- 0.05150 0.05174 0.05366 0.05402 0.05475 Eigenvalues --- 0.05503 0.05586 0.05617 0.05644 0.05699 Eigenvalues --- 0.05968 0.06081 0.06224 0.06580 0.07406 Eigenvalues --- 0.07716 0.09358 0.10332 0.11622 0.13033 Eigenvalues --- 0.13740 0.13806 0.13896 0.14688 0.14738 Eigenvalues --- 0.15073 0.15413 0.15799 0.15920 0.15983 Eigenvalues --- 0.15994 0.16001 0.16003 0.16011 0.16087 Eigenvalues --- 0.16171 0.16381 0.16525 0.16881 0.17452 Eigenvalues --- 0.18003 0.18735 0.18988 0.20668 0.21184 Eigenvalues --- 0.21632 0.21999 0.22167 0.22391 0.23004 Eigenvalues --- 0.23554 0.23692 0.24054 0.24889 0.25009 Eigenvalues --- 0.25033 0.25123 0.25927 0.26226 0.27097 Eigenvalues --- 0.27780 0.28476 0.29604 0.33909 0.34041 Eigenvalues --- 0.34198 0.34235 0.34252 0.34302 0.37487 Eigenvalues --- 0.38937 0.39316 0.39888 0.40519 0.41338 Eigenvalues --- 0.43284 0.43828 0.44033 0.44384 0.46983 Eigenvalues --- 0.48637 0.50272 0.51094 0.51166 0.51712 Eigenvalues --- 0.52317 0.53233 0.54263 0.55291 0.56389 Eigenvalues --- 0.58684 0.61321 0.62219 0.64614 0.72343 Eigenvalues --- 0.76828 0.77062 0.77788 0.79641 0.91003 Eigenvalues --- 0.93312 0.93903 0.95829 0.98307 0.98697 Eigenvalues --- 0.99262 0.99553 0.99768 1.00484 1.02127 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.861 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.31870 -1.31870 Cosine: 0.861 > 0.500 Length: 1.161 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.10322373 RMS(Int)= 0.00217666 Iteration 2 RMS(Cart)= 0.00461321 RMS(Int)= 0.00004529 Iteration 3 RMS(Cart)= 0.00000978 RMS(Int)= 0.00004493 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004493 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52825 0.00008 0.00033 -0.00022 0.00011 2.52836 R2 2.53040 -0.00011 0.00011 -0.00015 -0.00004 2.53037 R3 2.05507 0.00001 -0.00011 0.00008 -0.00003 2.05504 R4 2.47936 0.00024 0.00065 -0.00011 0.00054 2.47990 R5 2.61859 -0.00046 -0.00082 0.00022 -0.00060 2.61799 R6 2.04076 0.00002 0.00001 0.00003 0.00005 2.04080 R7 2.87656 0.00003 0.00051 -0.00048 0.00003 2.87659 R8 2.75151 -0.00079 0.00110 0.00003 0.00113 2.75264 R9 2.07005 -0.00005 -0.00047 -0.00072 -0.00119 2.06885 R10 2.06576 0.00003 -0.00027 0.00030 0.00003 2.06580 R11 2.66652 -0.00005 -0.00021 0.00007 -0.00014 2.66638 R12 2.64125 0.00010 0.00000 0.00002 0.00002 2.64127 R13 2.61294 -0.00019 0.00065 -0.00037 0.00028 2.61322 R14 2.55602 -0.00009 -0.00005 0.00020 0.00015 2.55617 R15 2.54664 0.00008 0.00021 0.00008 0.00028 2.54693 R16 2.54289 0.00000 -0.00021 0.00021 0.00000 2.54289 R17 2.60583 -0.00032 -0.00090 0.00037 -0.00053 2.60530 R18 2.91491 0.00049 0.00235 0.00009 0.00246 2.91737 R19 2.72363 -0.00028 -0.00129 0.00068 -0.00064 2.72299 R20 2.07064 0.00007 -0.00015 0.00025 0.00010 2.07073 R21 2.90194 -0.00028 -0.00116 0.00026 -0.00087 2.90107 R22 2.67677 -0.00067 -0.00278 0.00068 -0.00211 2.67466 R23 2.07697 -0.00000 0.00049 -0.00032 0.00017 2.07714 R24 2.93177 -0.00072 0.00034 -0.00161 -0.00126 2.93051 R25 2.62727 0.00039 0.00210 -0.00070 0.00139 2.62866 R26 2.08639 -0.00005 -0.00086 0.00036 -0.00050 2.08589 R27 2.77504 -0.00005 0.00212 -0.00091 0.00120 2.77624 R28 2.67379 -0.00009 -0.00273 0.00067 -0.00209 2.67169 R29 2.07144 0.00008 -0.00027 0.00043 0.00016 2.07160 R30 1.90657 0.00007 0.00002 0.00012 0.00014 1.90671 R31 1.90586 0.00004 -0.00006 0.00013 0.00007 1.90592 R32 1.83270 -0.00011 0.00010 -0.00017 -0.00007 1.83263 R33 1.86316 -0.00021 -0.00126 0.00076 -0.00049 1.86267 R34 3.00122 0.00006 -0.00071 -0.00078 -0.00149 2.99972 R35 1.83935 -0.00011 -0.00026 0.00001 -0.00025 1.83911 R36 3.02334 -0.00074 0.00223 -0.00281 -0.00059 3.02275 R37 1.85600 0.00135 0.00137 0.00218 0.00355 1.85955 R38 3.02255 -0.00021 0.00040 -0.00058 -0.00018 3.02238 R39 1.83694 -0.00005 0.00018 -0.00004 0.00015 1.83709 R40 3.00280 -0.00015 -0.00121 -0.00189 -0.00310 2.99969 R41 1.86219 0.00109 0.00371 0.00185 0.00556 1.86774 R42 2.79540 0.00096 0.00181 0.00109 0.00290 2.79830 R43 2.78615 -0.00018 0.00017 -0.00017 0.00000 2.78615 R44 2.80477 0.00167 0.00115 0.00199 0.00314 2.80791 R45 3.01412 0.00002 -0.00037 -0.00030 -0.00067 3.01345 R46 3.12179 -0.00086 -0.00683 0.00342 -0.00341 3.11838 R47 3.08638 -0.00012 0.00083 0.00234 0.00317 3.08956 R48 3.12138 -0.00011 0.00446 0.00167 0.00613 3.12751 R49 3.03174 -0.00214 0.00472 -0.00320 0.00152 3.03326 A1 2.24169 0.00020 0.00067 -0.00011 0.00056 2.24226 A2 2.01943 -0.00011 -0.00057 0.00017 -0.00039 2.01903 A3 2.02206 -0.00009 -0.00010 -0.00007 -0.00017 2.02189 A4 1.98789 -0.00002 -0.00037 0.00017 -0.00020 1.98769 A5 2.19674 -0.00005 0.00046 -0.00041 0.00004 2.19678 A6 2.09845 0.00007 0.00002 0.00016 0.00017 2.09862 A7 1.87068 0.00023 -0.00137 0.00059 -0.00079 1.86989 A8 1.93264 -0.00004 0.00116 -0.00021 0.00096 1.93359 A9 1.95563 -0.00007 -0.00097 0.00075 -0.00023 1.95540 A10 1.90387 -0.00016 0.00237 -0.00097 0.00140 1.90526 A11 1.89544 -0.00001 -0.00299 0.00073 -0.00226 1.89318 A12 1.90443 0.00006 0.00176 -0.00089 0.00087 1.90530 A13 2.02521 0.00004 -0.00021 0.00023 0.00002 2.02523 A14 2.31686 -0.00009 0.00046 -0.00035 0.00010 2.31697 A15 1.94111 0.00005 -0.00026 0.00011 -0.00015 1.94095 A16 2.13301 0.00005 0.00068 -0.00023 0.00045 2.13346 A17 2.07771 -0.00007 -0.00055 0.00022 -0.00033 2.07738 A18 2.07234 0.00003 -0.00013 0.00002 -0.00011 2.07223 A19 2.20123 0.00007 0.00140 -0.00079 0.00061 2.20183 A20 1.83722 -0.00012 -0.00001 0.00004 0.00003 1.83725 A21 2.24469 0.00004 -0.00143 0.00075 -0.00069 2.24400 A22 1.98415 0.00003 -0.00028 0.00002 -0.00019 1.98396 A23 1.93439 0.00019 0.00418 -0.00128 0.00296 1.93735 A24 1.89414 0.00003 0.00012 0.00107 0.00114 1.89529 A25 1.84146 -0.00016 -0.00379 0.00248 -0.00148 1.83998 A26 1.93984 -0.00011 0.00295 -0.00413 -0.00115 1.93868 A27 1.86631 0.00003 -0.00337 0.00194 -0.00139 1.86492 A28 1.76855 -0.00011 -0.00270 0.00147 -0.00136 1.76719 A29 1.94246 0.00004 0.00071 -0.00087 -0.00014 1.94232 A30 1.96760 0.00000 -0.00010 -0.00063 -0.00068 1.96692 A31 1.88388 -0.00007 -0.00121 0.00119 0.00000 1.88389 A32 1.94649 0.00010 0.00144 -0.00077 0.00073 1.94722 A33 1.94605 0.00003 0.00146 -0.00019 0.00124 1.94729 A34 1.75984 0.00007 0.00302 -0.00150 0.00135 1.76119 A35 1.97446 -0.00019 -0.00003 -0.00161 -0.00157 1.97289 A36 1.87486 0.00008 0.00046 0.00078 0.00125 1.87611 A37 2.01304 -0.00007 -0.00493 0.00198 -0.00287 2.01017 A38 1.87292 0.00002 0.00375 -0.00183 0.00193 1.87485 A39 1.95407 0.00009 -0.00144 0.00180 0.00034 1.95440 A40 1.97331 -0.00001 -0.00540 0.00306 -0.00228 1.97103 A41 1.86530 0.00015 0.00535 -0.00284 0.00231 1.86761 A42 1.91800 -0.00020 -0.00202 0.00005 -0.00195 1.91605 A43 1.88505 -0.00012 0.00400 -0.00302 0.00108 1.88614 A44 1.90070 0.00006 -0.00131 0.00047 -0.00090 1.89980 A45 1.92082 0.00013 -0.00032 0.00223 0.00196 1.92277 A46 2.07001 -0.00002 -0.00032 -0.00060 -0.00093 2.06908 A47 2.08801 -0.00000 0.00036 -0.00096 -0.00061 2.08740 A48 2.08816 0.00002 0.00011 -0.00064 -0.00054 2.08761 A49 2.06775 -0.00007 0.00020 -0.00023 -0.00004 2.06771 A50 1.95278 -0.00018 -0.00151 0.00068 -0.00083 1.95196 A51 1.81332 -0.00013 -0.00009 -0.00001 -0.00011 1.81321 A52 1.84510 0.00022 0.00081 -0.00038 0.00043 1.84553 A53 2.21845 0.00004 0.00523 -0.00219 0.00301 2.22146 A54 2.21454 -0.00025 -0.00654 0.00233 -0.00422 2.21031 A55 1.88680 0.00010 0.00041 0.00005 0.00046 1.88725 A56 1.84389 0.00015 -0.00047 0.00126 0.00079 1.84467 A57 1.97329 0.00041 0.00592 -0.00217 0.00376 1.97705 A58 1.92123 -0.00039 0.00707 -0.00839 -0.00131 1.91992 A59 1.92905 0.00006 -0.00200 0.00062 -0.00138 1.92767 A60 1.90209 -0.00029 -0.00101 -0.00414 -0.00515 1.89694 A61 1.92500 -0.00002 -0.00048 0.00063 -0.00034 1.92467 A62 2.08274 0.00007 0.00193 0.00277 0.00470 2.08744 A63 2.00781 -0.00749 -0.00151 -0.01317 -0.01468 1.99313 A64 2.20203 0.00124 -0.02116 0.00513 -0.01603 2.18600 A65 1.80829 -0.00025 -0.00147 0.00180 0.00033 1.80861 A66 2.01819 0.00047 -0.00303 -0.00126 -0.00429 2.01390 A67 1.81144 0.00136 0.00539 0.00434 0.00974 1.82118 A68 2.07721 0.00051 0.00050 0.00414 0.00463 2.08185 A69 1.80701 -0.00163 0.00174 -0.00326 -0.00153 1.80548 A70 1.91291 -0.00052 -0.00187 -0.00563 -0.00750 1.90541 A71 2.06343 0.00030 0.00141 -0.00031 0.00108 2.06451 A72 1.79123 -0.00019 -0.00105 -0.00151 -0.00255 1.78868 A73 1.70039 0.00003 -0.00290 -0.00158 -0.00448 1.69591 A74 2.04703 0.00015 0.00018 0.00253 0.00272 2.04975 A75 2.00652 -0.00001 -0.00349 -0.00079 -0.00429 2.00223 A76 1.80522 -0.00037 0.00609 0.00112 0.00721 1.81243 A77 2.06728 0.00049 0.00544 -0.00145 0.00397 2.07125 A78 1.83491 -0.00102 -0.00535 0.00036 -0.00500 1.82991 A79 1.75228 -0.00053 0.00172 0.00269 0.00440 1.75669 A80 1.93439 -0.00079 -0.00126 -0.00444 -0.00569 1.92870 A81 2.03320 0.00041 -0.00082 -0.00098 -0.00181 2.03138 A82 1.81302 0.00151 -0.00058 0.00525 0.00467 1.81770 D1 -0.00285 0.00005 0.00126 -0.00103 0.00024 -0.00261 D2 -3.14072 -0.00002 0.00043 0.00084 0.00127 -3.13945 D3 0.00126 -0.00003 0.00037 0.00070 0.00107 0.00233 D4 3.13912 0.00004 0.00120 -0.00117 0.00004 3.13916 D5 0.01301 -0.00008 -0.00525 0.00601 0.00076 0.01376 D6 3.13900 0.00005 0.00140 0.00021 0.00163 3.14063 D7 -0.01726 0.00014 0.00431 -0.00414 0.00018 -0.01709 D8 -3.05588 0.00011 0.00991 -0.00187 0.00808 -3.04780 D9 3.13896 0.00002 -0.00193 0.00131 -0.00064 3.13832 D10 0.10034 -0.00000 0.00366 0.00358 0.00726 0.10760 D11 -3.12298 0.00009 -0.00571 0.00502 -0.00075 -3.12373 D12 1.08957 0.00014 -0.00361 0.00274 -0.00081 1.08875 D13 -0.95489 -0.00001 -0.00198 0.00047 -0.00152 -0.95640 D14 -1.04817 0.00001 -0.00303 0.00409 0.00100 -1.04716 D15 -3.11880 0.00006 -0.00093 0.00180 0.00094 -3.11787 D16 1.11993 -0.00010 0.00070 -0.00046 0.00024 1.12016 D17 1.08252 0.00001 -0.00061 0.00331 0.00265 1.08517 D18 -0.98812 0.00006 0.00149 0.00103 0.00258 -0.98554 D19 -3.03257 -0.00010 0.00312 -0.00124 0.00188 -3.03069 D20 -3.06413 -0.00006 -0.02934 -0.01159 -0.04093 -3.10506 D21 1.12576 -0.00005 -0.03125 -0.01115 -0.04240 1.08336 D22 -0.94804 -0.00002 -0.03300 -0.00994 -0.04293 -0.99097 D23 3.12242 0.00001 -0.00084 0.00116 0.00032 3.12274 D24 -0.00167 -0.00003 -0.00062 0.00022 -0.00040 -0.00208 D25 -0.02406 -0.00007 -0.00172 -0.00258 -0.00431 -0.02837 D26 3.13503 -0.00011 -0.00150 -0.00353 -0.00503 3.13000 D27 0.00014 0.00005 0.00249 -0.00055 0.00195 0.00208 D28 3.13148 0.00002 -0.00247 0.00039 -0.00208 3.12939 D29 -3.13761 0.00012 0.00318 0.00240 0.00559 -3.13202 D30 -0.00626 0.00009 -0.00178 0.00334 0.00156 -0.00470 D31 -3.14072 0.00007 0.00510 -0.00207 0.00303 -3.13769 D32 -0.00384 -0.00001 0.00425 -0.00568 -0.00143 -0.00527 D33 3.01219 -0.00004 0.00117 -0.00512 -0.00394 3.00825 D34 0.16038 -0.00004 0.00059 0.00340 0.00399 0.16437 D35 -0.14685 0.00000 0.00095 -0.00417 -0.00322 -0.15007 D36 -2.99866 0.00001 0.00036 0.00435 0.00471 -2.99395 D37 0.00288 -0.00001 -0.00105 0.00048 -0.00057 0.00231 D38 -3.12183 -0.00006 -0.00084 -0.00043 -0.00128 -3.12311 D39 0.00014 -0.00002 -0.00231 0.00013 -0.00219 -0.00205 D40 -3.12880 0.00001 0.00380 -0.00102 0.00278 -3.12602 D41 0.01326 -0.00013 -0.00132 0.00030 -0.00102 0.01224 D42 3.05218 -0.00008 -0.00602 -0.00231 -0.00830 3.04388 D43 -3.13893 -0.00015 -0.00643 0.00126 -0.00517 3.13908 D44 -0.10001 -0.00011 -0.01113 -0.00136 -0.01245 -0.11246 D45 -1.53685 -0.00016 0.02165 -0.01722 0.00442 -1.53243 D46 2.74733 -0.00003 0.02416 -0.01899 0.00518 2.75251 D47 0.54569 -0.00011 0.02171 -0.01754 0.00416 0.54984 D48 0.58633 -0.00002 0.02408 -0.01710 0.00697 0.59330 D49 -1.41267 0.00011 0.02659 -0.01888 0.00773 -1.40494 D50 2.66887 0.00004 0.02414 -0.01743 0.00671 2.67558 D51 2.60314 -0.00013 0.01943 -0.01545 0.00394 2.60708 D52 0.60413 -0.00000 0.02194 -0.01723 0.00470 0.60883 D53 -1.59751 -0.00008 0.01949 -0.01578 0.00368 -1.59383 D54 1.88922 0.00009 -0.04638 0.03246 -0.01391 1.87531 D55 -0.26586 0.00005 -0.04606 0.03160 -0.01446 -0.28032 D56 -2.33251 0.00024 -0.04594 0.03419 -0.01174 -2.34425 D57 -0.65571 -0.00007 0.00413 -0.00213 0.00205 -0.65366 D58 -2.81551 0.00006 0.00814 -0.00272 0.00545 -2.81006 D59 1.30223 0.00001 0.00967 -0.00451 0.00516 1.30739 D60 1.38653 -0.00012 0.00320 -0.00195 0.00127 1.38780 D61 -0.77326 0.00002 0.00721 -0.00255 0.00466 -0.76860 D62 -2.93871 -0.00003 0.00873 -0.00434 0.00437 -2.93433 D63 -2.75327 -0.00006 0.00513 -0.00188 0.00329 -2.74998 D64 1.37012 0.00007 0.00914 -0.00247 0.00668 1.37681 D65 -0.79532 0.00002 0.01066 -0.00426 0.00640 -0.78893 D66 -1.23922 -0.00016 0.03725 -0.03011 0.00707 -1.23214 D67 3.11792 -0.00001 0.04073 -0.03205 0.00875 3.12667 D68 0.97427 -0.00010 0.03882 -0.03178 0.00704 0.98131 D69 2.59962 0.00012 -0.02518 0.01680 -0.00842 2.59120 D70 0.52792 0.00018 -0.03048 0.02059 -0.00993 0.51799 D71 -1.55594 0.00005 -0.03212 0.01956 -0.01255 -1.56849 D72 -1.55053 -0.00010 -0.02574 0.01484 -0.01092 -1.56145 D73 2.66095 -0.00004 -0.03104 0.01864 -0.01244 2.64852 D74 0.57710 -0.00018 -0.03268 0.01760 -0.01505 0.56204 D75 0.64018 -0.00001 -0.02818 0.01718 -0.01100 0.62919 D76 -1.43151 0.00005 -0.03347 0.02097 -0.01251 -1.44403 D77 2.76782 -0.00008 -0.03511 0.01994 -0.01513 2.75268 D78 3.12958 -0.00003 -0.00132 -0.00506 -0.00643 3.12315 D79 1.11613 0.00006 -0.00181 -0.00330 -0.00506 1.11106 D80 -1.03214 0.00001 -0.00182 -0.00387 -0.00569 -1.03783 D81 -2.41875 -0.00011 0.02741 -0.01377 0.01372 -2.40503 D82 0.84687 -0.00016 0.03355 -0.01080 0.02282 0.86969 D83 -0.35854 -0.00000 0.03347 -0.01745 0.01594 -0.34261 D84 2.90708 -0.00006 0.03960 -0.01448 0.02504 2.93211 D85 1.72712 0.00012 0.03464 -0.01624 0.01840 1.74552 D86 -1.29044 0.00006 0.04077 -0.01328 0.02750 -1.26294 D87 -0.16840 -0.00008 0.04876 -0.03304 0.01576 -0.15264 D88 -2.29665 -0.00008 0.04991 -0.03337 0.01654 -2.28011 D89 1.91364 -0.00016 0.04930 -0.03342 0.01586 1.92950 D90 0.71260 -0.00092 -0.05445 -0.00493 -0.05938 0.65323 D91 3.01718 -0.00010 -0.05737 0.00124 -0.05613 2.96106 D92 -1.17058 0.00047 -0.05764 -0.00345 -0.06110 -1.23168 D93 -2.80916 0.00069 0.01087 0.05032 0.06120 -2.74797 D94 1.20449 -0.00013 0.01606 0.04716 0.06321 1.26770 D95 -0.92267 0.00154 0.01679 0.05453 0.07133 -0.85134 D96 0.48586 -0.00015 -0.02898 0.00000 -0.02897 0.45689 D97 -1.79711 -0.00040 -0.02935 -0.00185 -0.03120 -1.82831 D98 2.64266 0.00001 -0.03472 -0.00230 -0.03702 2.60564 D99 1.30399 -0.00031 0.04978 0.03454 0.08430 1.38829 D100 -0.86785 0.00126 0.05215 0.04117 0.09333 -0.77452 D101 -2.74571 0.00011 0.05367 0.03453 0.08822 -2.65748 D102 3.00431 -0.00004 -0.03512 0.01957 -0.01554 2.98877 D103 0.71144 -0.00039 -0.03623 0.01943 -0.01679 0.69465 D104 -1.51725 -0.00017 -0.03682 0.01776 -0.01908 -1.53633 D105 -3.07832 -0.00041 0.00977 -0.01583 -0.00605 -3.08437 D106 1.32073 -0.00005 0.00900 -0.01813 -0.00913 1.31160 D107 -0.91285 0.00068 0.00837 -0.01777 -0.00941 -0.92226 D108 1.27876 0.00050 -0.01897 -0.00430 -0.02326 1.25550 D109 -0.97471 0.00113 -0.02117 0.00018 -0.02100 -0.99572 D110 3.11197 0.00011 -0.01907 0.00055 -0.01852 3.09345 D111 -2.68988 -0.00059 -0.08254 -0.00519 -0.08776 -2.77764 D112 -0.49201 -0.00021 -0.08454 -0.00703 -0.09154 -0.58355 D113 1.76174 -0.00032 -0.08185 -0.00339 -0.08523 1.67650 D114 -3.13936 0.00012 0.07207 0.02722 0.09930 -3.04006 D115 -0.88368 0.00059 0.07991 0.02685 0.10676 -0.77692 D116 1.24863 0.00096 0.07738 0.02453 0.10190 1.35054 Item Value Threshold Converged? Maximum Force 0.007488 0.002500 NO RMS Force 0.000620 0.001667 YES Maximum Displacement 0.472191 0.010000 NO RMS Displacement 0.105759 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361375 0.000000 3 C 6.856253 4.276976 0.000000 4 C 2.670819 2.122658 5.777284 0.000000 5 C 2.307790 3.519782 7.024157 1.410988 0.000000 6 C 2.223566 2.203710 5.054095 1.397701 2.382396 7 C 6.453706 4.022821 1.522228 5.560072 6.854941 8 C 5.938018 4.665280 2.566640 5.720943 6.854444 9 C 4.403563 3.751000 3.174040 4.379011 5.412192 10 C 4.408264 2.557972 3.322834 3.640621 4.883745 11 N 3.539400 4.288910 7.990115 2.420090 1.352667 12 N 1.337952 4.436396 7.481952 2.377552 1.347775 13 N 1.339012 3.523751 5.679764 2.446139 2.816805 14 N 4.032021 1.312304 5.380115 1.382857 2.559737 15 N 3.562839 1.385381 3.965774 2.206598 3.523222 16 O 6.488765 5.418802 3.769331 6.462158 7.575313 17 O 4.016830 4.649325 4.514892 4.778930 5.557827 18 O 12.528574 10.424539 7.334403 11.445005 12.279290 19 O 10.809795 9.243413 5.815874 10.129817 10.954451 20 O 9.342989 5.488198 3.876465 7.312230 8.552563 21 O 11.757015 8.962021 5.057623 10.567824 11.759726 22 O 12.818640 10.624110 6.809103 11.885955 12.886174 23 O 8.088644 5.213508 3.119552 6.497912 7.544970 24 O 9.511448 7.404944 3.356973 8.681250 9.758108 25 O 5.696897 2.788418 2.442489 4.478010 5.837498 26 O 7.681109 4.334720 1.456637 6.133858 7.446782 27 O 10.939452 8.384473 5.031887 9.690466 10.711361 28 O 9.904076 6.719012 3.375083 8.397480 9.617186 29 P 11.803147 9.693692 6.186189 10.825397 11.754289 30 P 8.544489 5.200784 2.638080 6.854069 8.064574 31 P 10.370249 7.722488 3.912271 9.194793 10.330598 32 H 1.087481 5.395434 7.544610 3.758013 3.270705 33 H 5.419786 1.079947 3.942951 3.178432 4.554288 34 H 7.596491 5.348471 1.094790 6.742579 7.932726 35 H 6.112996 3.845544 1.093172 5.072452 6.229148 36 H 7.430793 4.774360 2.140454 6.468483 7.801007 37 H 6.421675 5.469696 2.685707 6.397699 7.448970 38 H 4.231279 3.661760 2.925655 4.126046 5.090914 39 H 4.577360 3.126936 4.241025 4.044757 5.203105 40 H 3.835326 5.268744 8.837603 3.316942 2.037723 41 H 4.349277 4.101222 7.889150 2.628052 2.048079 42 H 7.443611 6.131962 3.916383 7.326085 8.479409 43 H 3.046962 4.374633 5.021931 4.102217 4.723942 44 H 11.999163 10.040391 7.244028 10.926559 11.684602 45 H 10.129061 8.591426 4.993906 9.516651 10.388695 46 H 9.102743 5.193961 4.337208 6.919557 8.097175 47 H 12.396460 9.777056 5.833323 11.297200 12.441853 6 7 8 9 10 6 C 0.000000 7 C 4.625277 0.000000 8 C 4.525387 1.543807 0.000000 9 C 3.100472 2.380139 1.535181 0.000000 10 C 2.544924 2.342451 2.379640 1.550759 0.000000 11 N 3.646968 7.936300 8.077866 6.680047 6.054614 12 N 2.679560 7.221705 6.928068 5.405860 5.178804 13 N 1.345639 5.158785 4.642390 3.112458 3.099576 14 N 2.294407 5.268631 5.799367 4.703184 3.671015 15 N 1.378668 3.442080 3.661387 2.517648 1.469122 16 O 5.196924 2.443996 1.415368 2.387157 2.917880 17 O 3.387881 3.642082 2.441960 1.391027 2.484950 18 O 11.235498 8.808581 9.458940 9.978714 10.448131 19 O 9.683186 7.198580 7.534222 8.071596 8.811287 20 O 7.285844 4.835057 6.285464 6.678453 6.126443 21 O 10.036109 6.122429 6.969723 8.037372 8.325934 22 O 11.409123 8.083483 8.646102 9.523582 10.093803 23 O 6.387929 4.547796 5.575873 5.724510 5.679867 24 O 8.038856 4.599181 5.108030 5.974412 6.576259 25 O 3.659791 1.440947 2.375477 2.384565 1.413800 26 O 5.676598 2.397011 3.805759 4.351043 4.044837 27 O 9.383246 6.467162 7.296694 7.947879 8.266671 28 O 8.033908 4.597429 5.770902 6.547804 6.528306 29 P 10.450406 7.592060 8.181988 8.855493 9.397893 30 P 6.625441 3.914211 5.192769 5.629742 5.411002 31 P 8.711326 5.202903 6.044299 6.909918 7.233718 32 H 3.211856 7.100374 6.379222 4.878545 5.123320 33 H 3.226857 3.738804 4.702569 4.118425 2.831264 34 H 5.953224 2.167627 2.829041 3.728996 4.193419 35 H 4.423749 2.181948 2.863973 2.960813 3.218893 36 H 5.563489 1.095785 2.191093 3.311834 3.139725 37 H 5.213795 2.213826 1.099177 2.192159 3.350534 38 H 2.998628 2.696671 2.143339 1.103807 2.155968 39 H 2.933676 3.018522 2.867666 2.181119 1.096242 40 H 4.418835 8.807823 8.854325 7.412553 6.906081 41 H 4.000281 7.927664 8.258879 6.956534 6.197306 42 H 6.098711 2.687997 1.948861 3.235829 3.727545 43 H 2.730527 4.264980 3.267647 1.910026 2.656703 44 H 10.789523 8.748974 9.375633 9.749209 10.211463 45 H 8.974471 6.320253 6.594038 7.188882 7.975863 46 H 7.072971 5.278409 6.703043 6.887572 6.234763 47 H 10.764042 6.943599 7.681816 8.735648 9.129103 11 12 13 14 15 11 N 0.000000 12 N 2.323546 0.000000 13 N 4.168487 2.410851 0.000000 14 N 3.074132 3.719549 3.590254 0.000000 15 N 4.626384 4.036784 2.454562 2.261360 0.000000 16 O 8.834220 7.566602 5.185594 6.581162 4.363975 17 O 6.899166 5.228477 2.842743 5.417106 3.279368 18 O 12.775723 12.791331 11.795104 10.956062 10.561409 19 O 11.655158 11.265034 10.035541 9.871283 9.081474 20 O 9.017551 9.487476 8.369013 6.263144 6.150157 21 O 12.530341 12.299089 10.657981 9.943736 8.959213 22 O 13.594738 13.314450 11.887305 11.419762 10.563110 23 O 8.094908 8.275379 7.246721 5.817592 5.561234 24 O 10.627885 10.124837 8.479820 8.322549 7.156773 25 O 6.869144 6.335773 4.424132 4.085015 2.333559 26 O 8.243312 8.124486 6.545771 5.415550 4.466761 27 O 11.322171 11.289160 10.039011 9.101875 8.519107 28 O 10.299315 10.300714 8.841046 7.644208 6.926626 29 P 12.394751 12.206861 10.957112 10.376168 9.694111 30 P 8.689307 8.829444 7.543717 6.045694 5.555891 31 P 11.082747 10.862325 9.334582 8.625434 7.721253 32 H 4.380188 2.057633 2.060382 5.118536 4.482668 33 H 5.205997 5.513441 4.505164 2.132865 2.143046 34 H 8.923553 8.295934 6.431817 6.423140 4.946883 35 H 7.173792 6.670333 5.039176 4.783000 3.525555 36 H 8.855527 8.203520 6.115226 6.067084 4.314631 37 H 8.671501 7.440168 5.205047 6.535932 4.479878 38 H 6.305072 5.120023 3.076420 4.467287 2.579932 39 H 6.382605 5.406566 3.303879 4.156211 2.097803 40 H 1.008988 2.504969 4.712375 4.073075 5.510415 41 H 1.008572 3.234127 4.771832 2.797261 4.731043 42 H 9.717951 8.509793 6.137664 7.346335 5.181507 43 H 6.075467 4.288961 1.935704 4.933336 3.003188 44 H 12.126111 12.195166 11.345126 10.473742 10.204929 45 H 11.171338 10.663088 9.292669 9.294754 8.339626 46 H 8.437685 9.114217 8.226492 5.798304 6.028473 47 H 13.204473 12.942302 11.333376 10.718655 9.744502 16 17 18 19 20 16 O 0.000000 17 O 2.702081 0.000000 18 O 10.668894 11.083955 0.000000 19 O 8.734988 9.034830 2.504947 0.000000 20 O 7.242797 8.068591 6.660307 6.528990 0.000000 21 O 7.789263 9.220644 4.557502 4.172260 4.783456 22 O 9.637250 10.586689 2.593869 2.658637 6.727652 23 O 6.862564 7.032226 5.275235 4.622333 2.639454 24 O 6.183420 7.070678 4.594364 2.923218 4.796161 25 O 3.003599 3.597799 9.678784 8.223961 4.927974 26 O 4.812662 5.732843 7.133033 6.087400 2.490683 27 O 8.446592 9.160557 2.557525 2.551336 4.408255 28 O 6.763456 7.876146 5.096350 4.625565 2.440837 29 P 9.321142 9.945483 1.587386 1.599571 6.054628 30 P 6.308268 7.005442 5.848980 5.236484 1.599373 31 P 7.072168 8.125123 4.065964 3.271587 3.982205 32 H 6.833965 4.210173 13.109929 11.269605 10.265435 33 H 5.429315 5.189698 10.071570 9.042973 4.633435 34 H 3.973077 4.941310 6.754206 5.076352 4.297043 35 H 4.221787 4.275251 7.234454 5.666171 4.166709 36 H 2.565808 4.435897 9.048899 7.546563 4.848855 37 H 2.086967 2.889180 8.868764 6.790703 6.541001 38 H 3.316543 2.074286 9.205400 7.306068 6.354970 39 H 2.867674 2.601680 11.477860 9.817107 6.935834 40 H 9.609057 7.513361 13.370210 12.235924 9.925213 41 H 9.064633 7.353738 12.459504 11.514299 8.483126 42 H 0.969785 3.619187 10.525662 8.619521 7.257721 43 H 3.616478 0.985681 11.447902 9.451622 8.365810 44 H 10.651011 10.836802 0.973213 2.554486 6.616472 45 H 7.773363 8.140507 3.347613 0.984032 6.171174 46 H 7.706974 8.261199 6.977269 6.947823 0.972145 47 H 8.522281 9.873206 4.052654 3.830667 5.607373 21 22 23 24 25 21 O 0.000000 22 O 2.834891 0.000000 23 O 4.743130 5.782502 0.000000 24 O 2.644060 3.561733 3.506265 0.000000 25 O 7.216349 9.211952 4.890134 5.779396 0.000000 26 O 4.683523 6.723496 2.623671 3.678031 2.846295 27 O 2.553948 2.553583 3.326756 2.565704 7.348159 28 O 2.457237 4.521967 2.636961 2.627635 5.366026 29 P 3.251965 1.480796 4.701615 3.153256 8.598541 30 P 4.074189 5.811004 1.474368 3.377241 4.328248 31 P 1.587369 3.088287 3.287625 1.485881 6.230762 32 H 12.391542 13.348154 8.895491 10.052090 6.468681 33 H 8.342763 10.185138 4.808743 7.056656 2.506182 34 H 4.314431 5.967198 3.360130 2.441231 3.391380 35 H 5.658212 7.050253 2.800832 3.655647 2.706857 36 H 5.846280 8.075830 5.041017 4.749528 2.047577 37 H 6.538871 7.967019 5.524477 4.489863 3.316986 38 H 7.725851 8.967669 5.023969 5.487624 2.800491 39 H 9.123342 11.009656 6.717818 7.480456 2.066209 40 H 13.345521 14.279890 8.870748 11.366565 7.787479 41 H 12.246816 13.355693 7.725939 10.495327 6.825066 42 H 7.342161 9.280494 7.029298 5.956506 3.512977 43 H 9.866587 11.151606 7.245335 7.657355 3.961769 44 H 5.153636 3.426031 4.970189 4.786122 9.528187 45 H 3.857841 2.981305 4.262109 2.107990 7.404173 46 H 5.633676 7.358224 2.711100 5.465130 5.152183 47 H 0.988367 1.988309 5.326165 2.996957 8.078641 26 27 28 29 30 26 O 0.000000 27 O 4.690588 0.000000 28 O 2.558316 2.555810 0.000000 29 P 6.110267 1.650175 4.083833 0.000000 30 P 1.594647 3.487763 1.655008 5.042958 0.000000 31 P 3.650062 1.634925 1.605133 2.758215 2.895129 32 H 8.488843 11.598880 10.664010 12.357671 9.377158 33 H 3.682560 7.913540 6.047416 9.323420 4.555918 34 H 2.089817 4.487659 3.109830 5.470466 2.903116 35 H 2.079863 5.142050 3.877045 6.227190 2.851995 36 H 2.577429 6.604904 4.515996 7.761788 4.120603 37 H 4.073909 6.844089 5.636000 7.544868 5.262928 38 H 4.145384 7.318663 6.180896 8.175186 5.184719 39 H 4.894895 9.246542 7.393386 10.384045 6.340257 40 H 9.149721 12.043139 11.151230 13.043870 9.552079 41 H 7.967048 10.998738 9.942190 12.142809 8.302019 42 H 4.870825 8.272447 6.563707 9.108437 6.340123 43 H 6.161830 9.600221 8.373272 10.405742 7.352568 44 H 7.082093 2.841235 5.287353 2.165155 5.768890 45 H 5.404006 2.618581 4.189317 2.145651 4.761241 46 H 3.031732 4.920721 3.271300 6.544376 2.142286 47 H 5.560796 2.579734 3.289764 2.760894 4.857525 31 32 33 34 35 31 P 0.000000 32 H 11.015287 0.000000 33 H 7.201177 6.436990 0.000000 34 H 3.231362 8.191186 5.037134 0.000000 35 H 4.311607 6.812597 3.726215 1.783091 0.000000 36 H 5.189941 8.069219 4.312049 2.511667 3.066556 37 H 5.614936 6.766287 5.526830 2.540385 2.927762 38 H 6.455173 4.747919 4.094763 3.458828 2.363662 39 H 8.132237 5.209791 3.394792 5.055077 4.269061 40 H 11.867335 4.484698 6.202684 9.731946 7.975816 41 H 10.818910 5.267312 4.878464 8.855787 7.101618 42 H 6.802993 7.786228 6.010733 3.920855 4.560047 43 H 8.679607 3.236791 5.090215 5.556913 4.609497 44 H 4.390669 12.580367 9.756181 6.758341 7.003218 45 H 2.828055 10.576911 8.403277 4.193560 4.894119 46 H 4.719304 10.067941 4.369834 4.891932 4.419866 47 H 2.121779 12.992343 9.202195 5.019046 6.347766 36 37 38 39 40 36 H 0.000000 37 H 2.774998 0.000000 38 H 3.760318 2.407132 0.000000 39 H 3.559606 3.916114 3.042432 0.000000 40 H 9.755663 9.395053 7.002442 7.215078 0.000000 41 H 8.801263 8.875474 6.556462 6.585003 1.743827 42 H 2.454027 2.312289 4.051646 3.705851 10.512039 43 H 5.139221 3.733140 2.291101 2.766650 6.635090 44 H 9.098338 8.811663 8.904335 11.270099 12.678552 45 H 6.669218 5.827176 6.472035 8.956742 11.781495 46 H 5.427625 7.016707 6.498797 7.058634 9.331219 47 H 6.716965 7.149514 8.366108 9.950704 13.985663 41 42 43 44 45 41 H 0.000000 42 H 9.903289 0.000000 43 H 6.607702 4.557968 0.000000 44 H 11.811513 10.596070 11.123918 0.000000 45 H 11.072557 7.650686 8.602862 3.404739 0.000000 46 H 7.832424 7.826901 8.447584 6.814402 6.648423 47 H 12.934678 8.065072 10.517885 4.773436 3.683227 46 47 46 H 0.000000 47 H 6.405451 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.117203 -0.609391 -2.004345 2 6 0 3.587987 -0.723664 1.546936 3 6 0 -0.087231 1.109519 0.353313 4 6 0 5.030555 -1.568580 0.238962 5 6 0 5.980773 -2.330686 -0.473193 6 6 0 4.716324 -0.318787 -0.302191 7 6 0 0.947448 2.180973 0.667324 8 6 0 1.522101 2.874194 -0.586694 9 6 0 2.691610 1.942527 -0.934583 10 6 0 3.201087 1.569602 0.481826 11 7 0 6.392433 -3.548007 -0.050851 12 7 0 6.512207 -1.823056 -1.602967 13 7 0 5.231178 0.211658 -1.426601 14 7 0 4.311275 -1.808128 1.395485 15 7 0 3.772067 0.217556 0.547186 16 8 0 2.056941 4.146046 -0.271094 17 8 0 3.634887 2.539501 -1.764525 18 8 0 -6.262846 -2.436230 -1.402509 19 8 0 -4.671987 -0.914482 -2.597589 20 8 0 -1.641094 -1.035164 3.184006 21 8 0 -5.111224 1.328996 0.892630 22 8 0 -6.652622 0.116141 -1.154241 23 8 0 -1.454523 -1.680594 0.631491 24 8 0 -3.199650 0.950036 -0.894357 25 8 0 2.084974 1.616593 1.348378 26 8 0 -0.547932 0.571593 1.626176 27 8 0 -4.638848 -0.998026 -0.047836 28 8 0 -3.072595 0.158401 1.607969 29 15 0 -5.661895 -0.968229 -1.342272 30 15 0 -1.610861 -0.617051 1.640548 31 15 0 -3.941589 0.441993 0.288546 32 1 0 6.573034 -0.244954 -2.921961 33 1 0 2.888987 -0.536138 2.348508 34 1 0 -0.938816 1.537713 -0.185221 35 1 0 0.335360 0.291387 -0.235842 36 1 0 0.498346 2.910881 1.350177 37 1 0 0.794990 2.934236 -1.408821 38 1 0 2.265543 1.028684 -1.383747 39 1 0 3.960839 2.290922 0.804658 40 1 0 6.983212 -4.095033 -0.658963 41 1 0 5.915612 -3.996631 0.716349 42 1 0 1.319368 4.740684 -0.064034 43 1 0 4.336225 1.860773 -1.902446 44 1 0 -5.615046 -3.105722 -1.684075 45 1 0 -3.993816 -0.214516 -2.461757 46 1 0 -1.158066 -1.867812 3.319823 47 1 0 -5.919700 1.207931 0.337132 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2167417 0.0516916 0.0490943 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4008.4911650170 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67030789 A.U. after 13 cycles Convg = 0.2300D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004125846 RMS 0.000421042 Step number 33 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.47D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00230 0.00274 0.00406 0.00571 0.00723 Eigenvalues --- 0.00826 0.01121 0.01337 0.01866 0.02113 Eigenvalues --- 0.02171 0.02223 0.02242 0.02351 0.02369 Eigenvalues --- 0.02542 0.02606 0.02873 0.02938 0.03190 Eigenvalues --- 0.03241 0.03717 0.04223 0.04506 0.04767 Eigenvalues --- 0.05116 0.05177 0.05371 0.05404 0.05477 Eigenvalues --- 0.05504 0.05597 0.05611 0.05621 0.05707 Eigenvalues --- 0.05962 0.06106 0.06240 0.06642 0.07408 Eigenvalues --- 0.07715 0.09331 0.10319 0.11628 0.12996 Eigenvalues --- 0.13733 0.13816 0.13867 0.14689 0.14775 Eigenvalues --- 0.15077 0.15414 0.15807 0.15915 0.15958 Eigenvalues --- 0.15996 0.16001 0.16005 0.16011 0.16081 Eigenvalues --- 0.16205 0.16392 0.16619 0.16877 0.17443 Eigenvalues --- 0.17999 0.18755 0.18965 0.20675 0.21202 Eigenvalues --- 0.21626 0.22073 0.22168 0.22353 0.23146 Eigenvalues --- 0.23574 0.23701 0.24311 0.24881 0.25008 Eigenvalues --- 0.25059 0.25161 0.25896 0.26547 0.27566 Eigenvalues --- 0.28402 0.29265 0.29921 0.33907 0.34041 Eigenvalues --- 0.34210 0.34219 0.34275 0.34302 0.37352 Eigenvalues --- 0.38569 0.39077 0.39387 0.39910 0.41311 Eigenvalues --- 0.42886 0.43296 0.44017 0.44374 0.47093 Eigenvalues --- 0.48478 0.50270 0.51100 0.51161 0.51708 Eigenvalues --- 0.52342 0.53253 0.54261 0.55291 0.56359 Eigenvalues --- 0.58838 0.61321 0.62219 0.64614 0.72221 Eigenvalues --- 0.76831 0.77053 0.77778 0.79499 0.91122 Eigenvalues --- 0.93601 0.93981 0.95759 0.98482 0.98764 Eigenvalues --- 0.99071 0.99546 0.99813 1.00796 1.03132 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.608 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.97465 0.19184 -0.16648 Cosine: 0.970 > 0.840 Length: 0.959 GDIIS step was calculated using 3 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.08834695 RMS(Int)= 0.00052338 Iteration 2 RMS(Cart)= 0.00168988 RMS(Int)= 0.00001832 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001832 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52836 0.00014 0.00004 0.00007 0.00011 2.52847 R2 2.53037 -0.00000 0.00001 0.00008 0.00010 2.53046 R3 2.05504 0.00003 -0.00001 0.00002 0.00001 2.05505 R4 2.47990 0.00010 0.00007 -0.00026 -0.00019 2.47971 R5 2.61799 -0.00034 -0.00009 0.00027 0.00019 2.61818 R6 2.04080 0.00005 0.00000 0.00012 0.00012 2.04092 R7 2.87659 -0.00013 0.00006 -0.00087 -0.00080 2.87579 R8 2.75264 -0.00055 0.00011 -0.00071 -0.00060 2.75205 R9 2.06885 -0.00016 -0.00003 -0.00022 -0.00025 2.06861 R10 2.06580 -0.00005 -0.00003 0.00007 0.00004 2.06583 R11 2.66638 -0.00011 -0.00002 -0.00030 -0.00032 2.66606 R12 2.64127 0.00008 -0.00000 -0.00004 -0.00004 2.64123 R13 2.61322 -0.00027 0.00008 0.00008 0.00015 2.61337 R14 2.55617 -0.00003 -0.00001 0.00009 0.00008 2.55625 R15 2.54693 -0.00002 0.00002 -0.00000 0.00002 2.54694 R16 2.54289 0.00022 -0.00003 0.00014 0.00012 2.54301 R17 2.60530 -0.00012 -0.00010 0.00029 0.00019 2.60550 R18 2.91737 0.00012 0.00023 0.00083 0.00106 2.91844 R19 2.72299 -0.00004 -0.00015 0.00040 0.00024 2.72323 R20 2.07073 0.00003 -0.00002 0.00009 0.00007 2.07080 R21 2.90107 0.00008 -0.00012 -0.00015 -0.00026 2.90081 R22 2.67466 -0.00018 -0.00030 -0.00048 -0.00078 2.67388 R23 2.07714 -0.00002 0.00006 0.00002 0.00007 2.07722 R24 2.93051 -0.00025 0.00008 -0.00127 -0.00119 2.92932 R25 2.62866 0.00011 0.00023 0.00010 0.00033 2.62899 R26 2.08589 0.00005 -0.00010 0.00029 0.00019 2.08609 R27 2.77624 -0.00010 0.00024 -0.00069 -0.00045 2.77579 R28 2.67169 0.00017 -0.00029 0.00017 -0.00013 2.67156 R29 2.07160 0.00004 -0.00004 0.00041 0.00037 2.07197 R30 1.90671 0.00002 -0.00000 0.00003 0.00003 1.90674 R31 1.90592 0.00005 -0.00001 0.00006 0.00005 1.90598 R32 1.83263 -0.00006 0.00001 -0.00005 -0.00004 1.83259 R33 1.86267 -0.00023 -0.00015 -0.00012 -0.00027 1.86240 R34 2.99972 0.00022 -0.00005 -0.00096 -0.00102 2.99871 R35 1.83911 -0.00013 -0.00003 -0.00017 -0.00020 1.83891 R36 3.02275 -0.00102 0.00030 -0.00079 -0.00050 3.02225 R37 1.85955 0.00098 0.00008 0.00185 0.00194 1.86149 R38 3.02238 -0.00007 0.00006 -0.00040 -0.00035 3.02203 R39 1.83709 -0.00016 0.00002 -0.00003 -0.00001 1.83708 R40 2.99969 0.00005 -0.00007 -0.00135 -0.00142 2.99827 R41 1.86774 0.00097 0.00033 0.00151 0.00184 1.86958 R42 2.79830 0.00032 0.00015 0.00059 0.00074 2.79904 R43 2.78615 -0.00018 0.00002 -0.00025 -0.00022 2.78593 R44 2.80791 0.00090 0.00007 0.00153 0.00159 2.80950 R45 3.01345 0.00014 -0.00003 -0.00011 -0.00014 3.01330 R46 3.11838 0.00125 -0.00078 0.00033 -0.00045 3.11793 R47 3.08956 0.00131 0.00002 0.00082 0.00084 3.09040 R48 3.12751 0.00023 0.00041 0.00059 0.00099 3.12851 R49 3.03326 -0.00246 0.00056 -0.00119 -0.00063 3.03263 A1 2.24226 0.00005 0.00007 -0.00000 0.00007 2.24233 A2 2.01903 -0.00005 -0.00006 -0.00005 -0.00011 2.01892 A3 2.02189 0.00000 -0.00001 0.00004 0.00003 2.02192 A4 1.98769 -0.00001 -0.00004 0.00021 0.00017 1.98786 A5 2.19678 -0.00012 0.00006 -0.00054 -0.00049 2.19629 A6 2.09862 0.00012 -0.00000 0.00039 0.00038 2.09901 A7 1.86989 0.00021 -0.00015 0.00059 0.00043 1.87032 A8 1.93359 -0.00019 0.00012 -0.00086 -0.00074 1.93285 A9 1.95540 0.00021 -0.00012 0.00098 0.00086 1.95626 A10 1.90526 -0.00009 0.00026 -0.00163 -0.00137 1.90389 A11 1.89318 -0.00014 -0.00032 -0.00029 -0.00061 1.89257 A12 1.90530 -0.00001 0.00020 0.00113 0.00133 1.90663 A13 2.02523 0.00002 -0.00003 0.00020 0.00018 2.02541 A14 2.31697 -0.00011 0.00006 -0.00049 -0.00044 2.31653 A15 1.94095 0.00009 -0.00003 0.00030 0.00026 1.94122 A16 2.13346 -0.00003 0.00007 0.00005 0.00013 2.13358 A17 2.07738 0.00002 -0.00006 -0.00003 -0.00009 2.07729 A18 2.07223 0.00002 -0.00001 -0.00004 -0.00006 2.07217 A19 2.20183 0.00002 0.00016 -0.00013 0.00003 2.20187 A20 1.83725 -0.00016 -0.00000 -0.00020 -0.00020 1.83705 A21 2.24400 0.00014 -0.00016 0.00031 0.00014 2.24414 A22 1.98396 0.00009 -0.00003 0.00060 0.00060 1.98456 A23 1.93735 0.00030 0.00045 0.00067 0.00115 1.93850 A24 1.89529 -0.00019 -0.00001 -0.00103 -0.00106 1.89423 A25 1.83998 -0.00020 -0.00044 0.00233 0.00181 1.84179 A26 1.93868 -0.00004 0.00040 -0.00334 -0.00292 1.93576 A27 1.86492 0.00004 -0.00039 0.00086 0.00049 1.86541 A28 1.76719 0.00013 -0.00031 0.00208 0.00171 1.76890 A29 1.94232 -0.00003 0.00009 -0.00050 -0.00040 1.94192 A30 1.96692 -0.00005 0.00000 -0.00043 -0.00041 1.96651 A31 1.88389 -0.00014 -0.00015 -0.00053 -0.00067 1.88322 A32 1.94722 0.00007 0.00016 -0.00025 -0.00006 1.94716 A33 1.94729 0.00003 0.00015 -0.00019 -0.00005 1.94724 A34 1.76119 -0.00006 0.00035 -0.00087 -0.00058 1.76060 A35 1.97289 0.00001 0.00004 -0.00169 -0.00163 1.97126 A36 1.87611 0.00012 0.00003 0.00090 0.00093 1.87704 A37 2.01017 -0.00005 -0.00055 0.00104 0.00052 2.01069 A38 1.87485 0.00010 0.00043 0.00034 0.00077 1.87562 A39 1.95440 -0.00009 -0.00019 0.00026 0.00006 1.95446 A40 1.97103 0.00026 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-0.00327 1.91665 A59 1.92767 0.00018 -0.00022 0.00018 -0.00004 1.92763 A60 1.89694 0.00081 0.00000 0.00233 0.00233 1.89927 A61 1.92467 0.00011 -0.00005 0.00063 0.00038 1.92505 A62 2.08744 0.00077 0.00012 0.00246 0.00259 2.09003 A63 1.99313 -0.00086 0.00018 -0.00483 -0.00465 1.98848 A64 2.18600 0.00413 -0.00227 0.01228 0.01002 2.19602 A65 1.80861 0.00019 -0.00019 0.00187 0.00168 1.81029 A66 2.01390 0.00012 -0.00027 -0.00171 -0.00199 2.01191 A67 1.82118 0.00011 0.00043 0.00271 0.00315 1.82432 A68 2.08185 -0.00008 -0.00005 0.00136 0.00130 2.08315 A69 1.80548 -0.00072 0.00026 -0.00358 -0.00332 1.80216 A70 1.90541 0.00032 -0.00005 -0.00058 -0.00062 1.90479 A71 2.06451 0.00001 0.00015 0.00078 0.00093 2.06544 A72 1.78868 -0.00009 -0.00007 -0.00043 -0.00050 1.78818 A73 1.69591 -0.00040 -0.00025 -0.00162 -0.00187 1.69404 A74 2.04975 0.00007 -0.00005 0.00070 0.00065 2.05039 A75 2.00223 0.00040 -0.00033 0.00054 0.00020 2.00243 A76 1.81243 -0.00011 0.00059 -0.00050 0.00009 1.81252 A77 2.07125 -0.00041 0.00059 -0.00008 0.00051 2.07176 A78 1.82991 0.00118 -0.00055 0.00205 0.00150 1.83142 A79 1.75669 -0.00044 0.00011 0.00064 0.00074 1.75742 A80 1.92870 -0.00080 -0.00001 -0.00363 -0.00364 1.92506 A81 2.03138 0.00059 -0.00006 -0.00108 -0.00114 2.03024 A82 1.81770 0.00004 -0.00019 0.00309 0.00290 1.82059 D1 -0.00261 0.00006 0.00015 -0.00019 -0.00004 -0.00265 D2 -3.13945 -0.00005 0.00002 0.00100 0.00102 -3.13843 D3 0.00233 -0.00007 0.00002 -0.00005 -0.00003 0.00230 D4 3.13916 0.00005 0.00015 -0.00124 -0.00109 3.13807 D5 0.01376 -0.00008 -0.00068 -0.00479 -0.00547 0.00829 D6 3.14063 0.00004 0.00014 0.00001 0.00015 3.14078 D7 -0.01709 0.00010 0.00054 0.00418 0.00472 -0.01237 D8 -3.04780 0.00007 0.00105 0.01458 0.01563 -3.03216 D9 3.13832 -0.00001 -0.00023 -0.00032 -0.00055 3.13777 D10 0.10760 -0.00004 0.00028 0.01009 0.01037 0.11797 D11 -3.12373 0.00011 -0.00070 0.01600 0.01528 -3.10845 D12 1.08875 0.00010 -0.00044 0.01213 0.01172 1.10047 D13 -0.95640 -0.00002 -0.00021 0.01131 0.01110 -0.94530 D14 -1.04716 0.00003 -0.00041 0.01390 0.01347 -1.03370 D15 -3.11787 0.00001 -0.00014 0.01002 0.00991 -3.10796 D16 1.12016 -0.00010 0.00008 0.00921 0.00929 1.12945 D17 1.08517 0.00003 -0.00014 0.01542 0.01525 1.10042 D18 -0.98554 0.00001 0.00012 0.01155 0.01170 -0.97384 D19 -3.03069 -0.00010 0.00035 0.01073 0.01108 -3.01961 D20 -3.10506 -0.00033 -0.00267 -0.01403 -0.01670 -3.12176 D21 1.08336 -0.00017 -0.00287 -0.01243 -0.01530 1.06806 D22 -0.99097 -0.00003 -0.00308 -0.01269 -0.01577 -1.00674 D23 3.12274 -0.00005 -0.00011 -0.00181 -0.00193 3.12082 D24 -0.00208 -0.00004 -0.00007 -0.00054 -0.00061 -0.00269 D25 -0.02837 -0.00004 -0.00011 -0.00102 -0.00113 -0.02949 D26 3.13000 -0.00003 -0.00006 0.00025 0.00019 3.13019 D27 0.00208 0.00003 0.00026 0.00032 0.00058 0.00267 D28 3.12939 0.00003 -0.00026 -0.00061 -0.00087 3.12852 D29 -3.13202 0.00003 0.00026 -0.00030 -0.00004 -3.13206 D30 -0.00470 0.00003 -0.00026 -0.00123 -0.00150 -0.00620 D31 -3.13769 0.00002 0.00057 0.00286 0.00343 -3.13425 D32 -0.00527 0.00003 0.00057 0.00363 0.00420 -0.00106 D33 3.00825 -0.00000 0.00025 -0.00065 -0.00041 3.00785 D34 0.16437 -0.00003 -0.00003 0.00203 0.00200 0.16637 D35 -0.15007 -0.00002 0.00020 -0.00192 -0.00172 -0.15178 D36 -2.99395 -0.00004 -0.00007 0.00076 0.00069 -2.99326 D37 0.00231 -0.00001 -0.00012 0.00049 0.00038 0.00268 D38 -3.12311 0.00001 -0.00007 0.00171 0.00164 -3.12147 D39 -0.00205 0.00002 -0.00024 -0.00003 -0.00027 -0.00231 D40 -3.12602 0.00002 0.00041 0.00113 0.00154 -3.12449 D41 0.01224 -0.00007 -0.00014 -0.00158 -0.00172 0.01052 D42 3.04388 -0.00007 -0.00055 -0.01207 -0.01261 3.03127 D43 3.13908 -0.00007 -0.00068 -0.00255 -0.00323 3.13586 D44 -0.11246 -0.00007 -0.00109 -0.01303 -0.01412 -0.12658 D45 -1.53243 -0.00034 0.00262 -0.01863 -0.01602 -1.54845 D46 2.75251 -0.00023 0.00292 -0.01890 -0.01598 2.73653 D47 0.54984 -0.00021 0.00264 -0.01790 -0.01527 0.53457 D48 0.59330 -0.00005 0.00286 -0.01584 -0.01298 0.58032 D49 -1.40494 0.00006 0.00316 -0.01611 -0.01294 -1.41788 D50 2.67558 0.00008 0.00288 -0.01511 -0.01223 2.66335 D51 2.60708 -0.00013 0.00235 -0.01516 -0.01282 2.59426 D52 0.60883 -0.00002 0.00265 -0.01543 -0.01278 0.59605 D53 -1.59383 0.00000 0.00237 -0.01442 -0.01207 -1.60590 D54 1.87531 0.00026 -0.00550 0.02866 0.02316 1.89847 D55 -0.28032 0.00010 -0.00545 0.02603 0.02058 -0.25974 D56 -2.34425 0.00022 -0.00550 0.02831 0.02281 -2.32144 D57 -0.65366 -0.00007 0.00047 0.00119 0.00168 -0.65198 D58 -2.81006 0.00002 0.00089 0.00136 0.00226 -2.80780 D59 1.30739 0.00005 0.00109 0.00151 0.00260 1.30999 D60 1.38780 -0.00010 0.00037 0.00138 0.00176 1.38957 D61 -0.76860 -0.00001 0.00079 0.00155 0.00234 -0.76626 D62 -2.93433 0.00002 0.00099 0.00170 0.00268 -2.93165 D63 -2.74998 -0.00012 0.00056 0.00062 0.00121 -2.74877 D64 1.37681 -0.00003 0.00098 0.00079 0.00178 1.37859 D65 -0.78893 -0.00000 0.00118 0.00094 0.00212 -0.78680 D66 -1.23214 -0.00006 0.00452 -0.01028 -0.00579 -1.23793 D67 3.12667 -0.00012 0.00492 -0.01220 -0.00725 3.11942 D68 0.98131 -0.00013 0.00472 -0.01140 -0.00668 0.97463 D69 2.59120 0.00015 -0.00297 0.01298 0.01000 2.60120 D70 0.51799 0.00006 -0.00360 0.01406 0.01044 0.52843 D71 -1.56849 0.00006 -0.00374 0.01334 0.00961 -1.55888 D72 -1.56145 0.00009 -0.00297 0.01087 0.00789 -1.55356 D73 2.64852 0.00000 -0.00360 0.01195 0.00833 2.65685 D74 0.56204 0.00001 -0.00374 0.01123 0.00750 0.56954 D75 0.62919 0.00001 -0.00328 0.01224 0.00896 0.63815 D76 -1.44403 -0.00008 -0.00391 0.01332 0.00940 -1.43463 D77 2.75268 -0.00008 -0.00405 0.01260 0.00857 2.76125 D78 3.12315 -0.00008 -0.00000 -0.00757 -0.00760 3.11555 D79 1.11106 0.00003 -0.00010 -0.00595 -0.00603 1.10504 D80 -1.03783 0.00001 -0.00009 -0.00745 -0.00753 -1.04537 D81 -2.40503 -0.00012 0.00311 -0.00394 -0.00080 -2.40583 D82 0.86969 -0.00015 0.00366 0.00862 0.01231 0.88200 D83 -0.34261 0.00001 0.00382 -0.00485 -0.00105 -0.34366 D84 2.93211 -0.00002 0.00436 0.00772 0.01206 2.94417 D85 1.74552 -0.00005 0.00391 -0.00417 -0.00026 1.74526 D86 -1.26294 -0.00008 0.00445 0.00839 0.01285 -1.25010 D87 -0.15264 -0.00011 0.00576 -0.02532 -0.01956 -0.17220 D88 -2.28011 -0.00040 0.00588 -0.02685 -0.02097 -2.30108 D89 1.92950 -0.00021 0.00582 -0.02613 -0.02032 1.90918 D90 0.65323 -0.00040 -0.00537 -0.00829 -0.01366 0.63957 D91 2.96106 -0.00025 -0.00582 -0.00616 -0.01198 2.94908 D92 -1.23168 0.00029 -0.00573 -0.00597 -0.01170 -1.24337 D93 -2.74797 0.00026 -0.00018 0.01869 0.01851 -2.72946 D94 1.26770 -0.00001 0.00042 0.01826 0.01868 1.28638 D95 -0.85134 0.00020 0.00031 0.02104 0.02135 -0.82999 D96 0.45689 -0.00025 -0.00292 -0.00501 -0.00793 0.44896 D97 -1.82831 -0.00028 -0.00291 -0.00616 -0.00907 -1.83738 D98 2.60564 -0.00004 -0.00344 -0.00512 -0.00857 2.59707 D99 1.38829 -0.00058 0.00415 0.00766 0.01180 1.40009 D100 -0.77452 -0.00022 0.00422 0.01082 0.01504 -0.75948 D101 -2.65748 -0.00045 0.00454 0.00671 0.01126 -2.64623 D102 2.98877 -0.00048 -0.00404 -0.01293 -0.01697 2.97180 D103 0.69465 -0.00047 -0.00415 -0.01413 -0.01827 0.67637 D104 -1.53633 -0.00097 -0.00417 -0.01492 -0.01909 -1.55542 D105 -3.08437 -0.00050 0.00139 -0.00933 -0.00794 -3.09231 D106 1.31160 -0.00049 0.00137 -0.01102 -0.00965 1.30195 D107 -0.92226 -0.00013 0.00130 -0.01008 -0.00878 -0.93104 D108 1.25550 0.00041 -0.00181 0.00901 0.00720 1.26270 D109 -0.99572 0.00062 -0.00214 0.01001 0.00787 -0.98785 D110 3.09345 0.00034 -0.00194 0.01145 0.00952 3.10297 D111 -2.77764 -0.00035 -0.00820 -0.02203 -0.03023 -2.80788 D112 -0.58355 -0.00040 -0.00835 -0.02190 -0.03025 -0.61380 D113 1.67650 -0.00011 -0.00817 -0.02102 -0.02919 1.64732 D114 -3.04006 0.00067 0.00658 0.00156 0.00814 -3.03192 D115 -0.77692 0.00017 0.00738 0.00126 0.00864 -0.76828 D116 1.35054 -0.00046 0.00719 -0.00172 0.00547 1.35600 Item Value Threshold Converged? Maximum Force 0.004126 0.002500 NO RMS Force 0.000421 0.001667 YES Maximum Displacement 0.424013 0.010000 NO RMS Displacement 0.088260 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361352 0.000000 3 C 6.905116 4.310243 0.000000 4 C 2.670677 2.122501 5.828794 0.000000 5 C 2.307855 3.519386 7.081583 1.410817 0.000000 6 C 2.223506 2.203870 5.097167 1.397679 2.382365 7 C 6.468567 4.032639 1.521802 5.576342 6.873310 8 C 5.947011 4.669126 2.567262 5.730010 6.865503 9 C 4.413217 3.751672 3.186901 4.386060 5.421366 10 C 4.408526 2.557225 3.336142 3.639669 4.882916 11 N 3.539467 4.288470 8.051842 2.420060 1.352708 12 N 1.338009 4.436148 7.538063 2.377350 1.347784 13 N 1.339063 3.523995 5.720554 2.446193 2.816986 14 N 4.032018 1.312203 5.428110 1.382934 2.559407 15 N 3.562932 1.385479 3.996141 2.206496 3.523077 16 O 6.482670 5.420013 3.766060 6.459744 7.571771 17 O 4.016981 4.646975 4.526158 4.777608 5.557332 18 O 12.698644 10.554304 7.312988 11.642090 12.517433 19 O 10.962809 9.337109 5.765255 10.297767 11.165689 20 O 9.422282 5.556755 3.875045 7.404256 8.655253 21 O 11.863848 9.025796 5.071642 10.676962 11.892796 22 O 12.963371 10.718202 6.800622 12.042148 13.078643 23 O 8.236696 5.332120 3.116865 6.661865 7.726958 24 O 9.639108 7.482484 3.350981 8.812313 9.915900 25 O 5.698067 2.786102 2.443202 4.477443 5.837345 26 O 7.742056 4.388946 1.456321 6.203814 7.522489 27 O 11.090841 8.497386 5.026691 9.858883 10.909888 28 O 10.005329 6.793667 3.388659 8.506770 9.742885 29 P 11.958406 9.801243 6.165315 10.998035 11.964707 30 P 8.646840 5.286377 2.639724 6.969348 8.192183 31 P 10.493989 7.805496 3.916997 9.325854 10.486068 32 H 1.087484 5.395489 7.591097 3.757867 3.270719 33 H 5.419922 1.080010 3.963496 3.178272 4.553814 34 H 7.642354 5.379772 1.094660 6.792829 7.990518 35 H 6.180430 3.879364 1.093192 5.135760 6.300732 36 H 7.434880 4.780208 2.139325 6.476394 7.810031 37 H 6.438347 5.474557 2.682196 6.412673 7.468104 38 H 4.256593 3.665962 2.945281 4.146244 5.115910 39 H 4.570636 3.125689 4.245983 4.037109 5.194134 40 H 3.835119 5.268100 8.902131 3.316704 2.037526 41 H 4.349400 4.100764 7.951138 2.628224 2.048115 42 H 7.439020 6.138010 3.909146 7.327759 8.479596 43 H 3.045849 4.369386 5.039383 4.097824 4.720763 44 H 12.180901 10.185729 7.221442 11.141270 11.941949 45 H 10.263191 8.656573 4.927891 9.655624 10.569000 46 H 9.195729 5.279323 4.335252 7.028297 8.216154 47 H 12.521303 9.851822 5.847720 11.423625 12.596354 6 7 8 9 10 6 C 0.000000 7 C 4.638162 0.000000 8 C 4.532059 1.544371 0.000000 9 C 3.106824 2.382139 1.535045 0.000000 10 C 2.544644 2.342807 2.378479 1.550131 0.000000 11 N 3.646989 7.956421 8.090240 6.689588 6.053464 12 N 2.679500 7.239431 6.939046 5.416051 5.178521 13 N 1.345701 5.170512 4.648726 3.120322 3.100115 14 N 2.294659 5.284219 5.807731 4.708174 3.669942 15 N 1.378770 3.450192 3.663994 2.518530 1.468883 16 O 5.193431 2.443803 1.414958 2.386142 2.917186 17 O 3.386259 3.642850 2.440675 1.391201 2.484964 18 O 11.373639 8.773190 9.404796 9.979780 10.473054 19 O 9.796065 7.124845 7.444852 8.046606 8.802286 20 O 7.356421 4.833649 6.285296 6.696416 6.150274 21 O 10.117575 6.106071 6.956753 8.057254 8.333194 22 O 11.519800 8.046182 8.599826 9.528401 10.101458 23 O 6.520295 4.552337 5.582261 5.767265 5.736456 24 O 8.138058 4.561519 5.070737 5.988518 6.585393 25 O 3.659912 1.441072 2.377666 2.383428 1.413729 26 O 5.733361 2.396798 3.806089 4.367549 4.065993 27 O 9.508495 6.447333 7.269449 7.967896 8.297292 28 O 8.119443 4.596589 5.771649 6.575028 6.553541 29 P 10.572363 7.549947 8.127341 8.855994 9.410970 30 P 6.717366 3.915060 5.194878 5.657943 5.446261 31 P 8.810779 5.182889 6.024789 6.931233 7.251804 32 H 3.211851 7.114282 6.387742 4.888244 5.124061 33 H 3.227185 3.744613 4.704199 4.116575 2.830989 34 H 5.992008 2.166623 2.823020 3.734726 4.200376 35 H 4.480864 2.182193 2.872104 2.984181 3.239233 36 H 5.567282 1.095821 2.189510 3.309211 3.132979 37 H 5.224962 2.214070 1.099216 2.192022 3.349243 38 H 3.017071 2.700991 2.143997 1.103910 2.156078 39 H 2.928004 3.011060 2.860737 2.179977 1.096437 40 H 4.418651 8.829290 8.867899 7.422979 6.905135 41 H 4.000484 7.948701 8.271893 6.965616 6.196366 42 H 6.098205 2.690174 1.948338 3.234837 3.729171 43 H 2.725972 4.266475 3.266949 1.910656 2.654840 44 H 10.940395 8.716628 9.320786 9.751389 10.245148 45 H 9.065699 6.230166 6.495856 7.155008 7.949055 46 H 7.158195 5.283836 6.709562 6.913326 6.272476 47 H 10.859097 6.927484 7.668111 8.759746 9.141595 11 12 13 14 15 11 N 0.000000 12 N 2.323550 0.000000 13 N 4.168686 2.410989 0.000000 14 N 3.073727 3.719330 3.590543 0.000000 15 N 4.626244 4.036753 2.454794 2.261483 0.000000 16 O 8.831182 7.561518 5.179734 6.581316 4.363049 17 O 6.898838 5.228598 2.841859 5.415664 3.276847 18 O 13.062101 13.013662 11.918370 11.152501 10.654327 19 O 11.908427 11.466945 10.138975 10.031205 9.143662 20 O 9.134265 9.583197 8.433472 6.358037 6.203155 21 O 12.683930 12.429789 10.737777 10.045738 9.009485 22 O 13.823109 13.499527 11.990876 11.569690 10.631431 23 O 8.295129 8.448524 7.370710 5.978205 5.662199 24 O 10.807082 10.279788 8.576174 8.444135 7.218424 25 O 6.868669 6.336412 4.425288 4.083686 2.332520 26 O 8.325956 8.195937 6.597075 5.485986 4.511465 27 O 11.552869 11.477538 10.154866 9.267270 8.606166 28 O 10.441043 10.421610 8.922128 7.750584 6.987859 29 P 12.644685 12.406732 11.068964 10.544173 9.771708 30 P 8.830803 8.950217 7.628679 6.160986 5.626166 31 P 11.260450 11.012959 9.429599 8.750432 7.787284 32 H 4.380176 2.057617 2.060452 5.118540 4.482874 33 H 5.205323 5.513218 4.505643 2.132561 2.143418 34 H 8.988154 8.351414 6.467521 6.471269 4.972051 35 H 7.247552 6.743658 5.097410 4.835943 3.563141 36 H 8.866822 8.210797 6.116742 6.076770 4.316262 37 H 8.692925 7.459926 5.216802 6.548666 4.483486 38 H 6.330750 5.146984 3.097578 4.481716 2.585199 39 H 6.372552 5.398097 3.299110 4.149976 2.097179 40 H 1.009004 2.504674 4.712327 4.072585 5.510111 41 H 1.008600 3.234117 4.772162 2.796990 4.731011 42 H 9.719319 8.507267 6.133262 7.351662 5.184031 43 H 6.072340 4.287157 1.932936 4.928619 2.997989 44 H 12.435778 12.433480 11.478125 10.689645 10.309478 45 H 11.386771 10.839179 9.379837 9.421553 8.379930 46 H 8.571762 9.224637 8.304435 5.912104 6.095807 47 H 13.382900 13.094617 11.426954 10.836425 9.804302 16 17 18 19 20 16 O 0.000000 17 O 2.698186 0.000000 18 O 10.587061 11.078034 0.000000 19 O 8.611312 9.004553 2.505968 0.000000 20 O 7.237169 8.087054 6.711598 6.543662 0.000000 21 O 7.738183 9.234951 4.563965 4.163370 4.778531 22 O 9.549430 10.583890 2.592109 2.659753 6.748635 23 O 6.863639 7.078050 5.298525 4.645223 2.639925 24 O 6.109320 7.080482 4.581551 2.893765 4.799126 25 O 3.013061 3.599125 9.677995 8.185055 4.934654 26 O 4.807630 5.747815 7.129407 6.049914 2.489979 27 O 8.393444 9.176493 2.560034 2.547594 4.439185 28 O 6.744413 7.900395 5.104003 4.610435 2.439084 29 P 9.232954 9.939736 1.586848 1.599307 6.084180 30 P 6.301858 7.033442 5.869407 5.234020 1.599189 31 P 7.021139 8.142118 4.065970 3.256405 3.988247 32 H 6.826914 4.211031 13.269125 11.415314 10.340491 33 H 5.433171 5.187525 10.174126 9.105024 4.688720 34 H 3.960610 4.943741 6.699802 4.987297 4.296898 35 H 4.228191 4.300196 7.242876 5.662451 4.162276 36 H 2.558974 4.429943 8.993043 7.445090 4.841896 37 H 2.086604 2.888487 8.791239 6.680516 6.535115 38 H 3.315978 2.074558 9.234133 7.319299 6.380976 39 H 2.859313 2.602825 11.486233 9.786782 6.951974 40 H 9.605986 7.513333 13.678220 12.512420 10.046061 41 H 9.063688 7.353441 12.759448 11.775629 8.605633 42 H 0.969766 3.613741 10.411201 8.458297 7.245813 43 H 3.611087 0.985539 11.478771 9.462152 8.394807 44 H 10.572870 10.832015 0.973110 2.553623 6.682099 45 H 7.640840 8.105003 3.344805 0.985058 6.155471 46 H 7.713578 8.289850 7.036007 6.974150 0.972141 47 H 8.467625 9.891871 4.054502 3.831157 5.606171 21 22 23 24 25 21 O 0.000000 22 O 2.838564 0.000000 23 O 4.757478 5.807464 0.000000 24 O 2.644519 3.553689 3.539873 0.000000 25 O 7.204090 9.195697 4.915573 5.761430 0.000000 26 O 4.675104 6.711640 2.624022 3.659352 2.854338 27 O 2.555189 2.553134 3.348988 2.563519 7.353021 28 O 2.457155 4.524083 2.637488 2.627122 5.372403 29 P 3.253532 1.481189 4.726347 3.139766 8.585163 30 P 4.076683 5.822027 1.474250 3.384889 4.341991 31 P 1.586617 3.086869 3.309311 1.486724 6.225026 32 H 12.496704 13.487686 9.036377 10.176473 6.470386 33 H 8.383750 10.252018 4.898996 7.106925 2.503002 34 H 4.337548 5.942989 3.337762 2.415956 3.391307 35 H 5.699307 7.079808 2.810457 3.699200 2.703648 36 H 5.801439 8.008806 5.034371 4.678577 2.048074 37 H 6.537262 7.916256 5.514149 4.451832 3.316294 38 H 7.780296 9.011351 5.077583 5.541825 2.795230 39 H 9.101968 10.989934 6.768753 7.463998 2.067335 40 H 13.513228 14.529005 9.077091 11.560081 7.787477 41 H 12.404734 13.592159 7.930091 10.677487 6.824674 42 H 7.267816 9.158536 7.013713 5.850131 3.526600 43 H 9.899957 11.180697 7.312103 7.694344 3.960260 44 H 5.164181 3.424930 5.001468 4.776066 9.535527 45 H 3.840588 2.987692 4.267159 2.067773 7.345078 46 H 5.629920 7.384216 2.710357 5.475243 5.170213 47 H 0.989340 1.993041 5.344384 3.004322 8.069436 26 27 28 29 30 26 O 0.000000 27 O 4.688502 0.000000 28 O 2.558765 2.558782 0.000000 29 P 6.096267 1.649937 4.083677 0.000000 30 P 1.594570 3.503531 1.655534 5.054593 0.000000 31 P 3.641099 1.635370 1.604798 2.754235 2.902772 32 H 8.546018 11.742963 10.761581 12.505330 9.474294 33 H 3.725598 8.000508 6.102923 9.402763 4.622984 34 H 2.088456 4.459649 3.125128 5.422030 2.897451 35 H 2.079161 5.166584 3.903874 6.243749 2.860442 36 H 2.571345 6.563021 4.498659 7.693780 4.111208 37 H 4.068997 6.803998 5.636572 7.475403 5.256587 38 H 4.169689 7.366542 6.228853 8.209936 5.224831 39 H 4.906215 9.258867 7.400953 10.375444 6.365570 40 H 9.234872 12.289015 11.301347 13.314125 9.698490 41 H 8.052142 11.238101 10.088329 12.402326 8.447819 42 H 4.860350 8.191696 6.530057 8.986549 6.322149 43 H 6.184885 9.644842 8.412520 10.434731 7.394957 44 H 7.085103 2.851407 5.301888 2.166147 5.798244 45 H 5.343733 2.602413 4.154323 2.143890 4.735386 46 H 3.035124 4.954709 3.267843 6.580714 2.142091 47 H 5.553999 2.577478 3.289022 2.763384 4.862388 31 32 33 34 35 31 P 0.000000 32 H 11.135095 0.000000 33 H 7.259642 6.437250 0.000000 34 H 3.228817 8.234235 5.057898 0.000000 35 H 4.349051 6.878548 3.738980 1.783844 0.000000 36 H 5.142664 8.072073 4.317690 2.513264 3.065687 37 H 5.595705 6.782753 5.527256 2.530262 2.930908 38 H 6.508778 4.772390 4.092005 3.473402 2.394030 39 H 8.126909 5.204221 3.396896 5.052199 4.285056 40 H 12.058097 4.484358 6.201828 9.800227 8.053151 41 H 11.001488 5.267319 4.877656 8.921982 7.172149 42 H 6.726416 7.779579 6.020035 3.903087 4.561148 43 H 8.719488 3.237609 5.085327 5.566706 4.641926 44 H 4.396128 12.748894 9.874125 6.696401 7.008441 45 H 2.799538 10.707359 8.435454 4.091207 4.880441 46 H 4.728386 10.155970 4.441813 4.887010 4.411107 47 H 2.123425 13.115680 9.251735 5.037715 6.393408 36 37 38 39 40 36 H 0.000000 37 H 2.777643 0.000000 38 H 3.763250 2.407214 0.000000 39 H 3.540135 3.910144 3.043285 0.000000 40 H 9.768143 9.418663 7.029777 7.204878 0.000000 41 H 8.815021 8.896960 6.580225 6.575723 1.743774 42 H 2.452926 2.309446 4.050968 3.699097 10.513206 43 H 5.133050 3.734569 2.294734 2.766651 6.632313 44 H 9.048062 8.726814 8.930393 11.290950 13.009838 45 H 6.549537 5.714154 6.479417 8.907568 12.019290 46 H 5.429760 7.012581 6.527094 7.094407 9.468004 47 H 6.670580 7.145581 8.427218 9.933716 14.180747 41 42 43 44 45 41 H 0.000000 42 H 9.907570 0.000000 43 H 6.604139 4.551814 0.000000 44 H 12.136570 10.485384 11.157868 0.000000 45 H 11.292416 7.481293 8.606156 3.399423 0.000000 46 H 7.972967 7.826876 8.487529 6.890002 6.643779 47 H 13.117465 7.983348 10.558912 4.779092 3.682924 46 47 46 H 0.000000 47 H 6.405830 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.216519 -0.363555 -2.014330 2 6 0 3.647464 -0.829959 1.479066 3 6 0 -0.108004 0.991424 0.403325 4 6 0 5.146547 -1.517934 0.143234 5 6 0 6.139508 -2.187535 -0.602466 6 6 0 4.782673 -0.249976 -0.318700 7 6 0 0.912070 2.052111 0.790974 8 6 0 1.472073 2.843720 -0.411038 9 6 0 2.668402 1.971418 -0.816314 10 6 0 3.182271 1.515837 0.573395 11 7 0 6.602292 -3.409934 -0.254051 12 7 0 6.661347 -1.582502 -1.687888 13 7 0 5.286823 0.376891 -1.397487 14 7 0 4.424771 -1.866331 1.270250 15 7 0 3.803192 0.184872 0.548786 16 8 0 1.970420 4.105036 -0.007505 17 8 0 3.596671 2.652795 -1.597007 18 8 0 -6.334832 -2.254995 -1.638042 19 8 0 -4.724823 -0.622476 -2.649293 20 8 0 -1.648249 -1.349178 3.080114 21 8 0 -5.131572 1.223811 1.060077 22 8 0 -6.699684 0.253861 -1.098086 23 8 0 -1.500874 -1.795780 0.482416 24 8 0 -3.243194 1.015372 -0.779506 25 8 0 2.059176 1.458559 1.430138 26 8 0 -0.571353 0.369933 1.636178 27 8 0 -4.694690 -0.995099 -0.129277 28 8 0 -3.097916 -0.034562 1.624305 29 15 0 -5.718240 -0.810707 -1.410150 30 15 0 -1.638047 -0.813648 1.573293 31 15 0 -3.978829 0.393870 0.353157 32 1 0 6.666069 0.080708 -2.899292 33 1 0 2.929840 -0.728902 2.279831 34 1 0 -0.961187 1.443984 -0.111989 35 1 0 0.326918 0.215840 -0.232585 36 1 0 0.452899 2.725768 1.523213 37 1 0 0.745896 2.939541 -1.230649 38 1 0 2.270729 1.079580 -1.331190 39 1 0 3.912891 2.239741 0.953305 40 1 0 7.224811 -3.888157 -0.887977 41 1 0 6.136633 -3.929970 0.473959 42 1 0 1.215582 4.665594 0.230062 43 1 0 4.321740 2.008970 -1.773221 44 1 0 -5.698757 -2.893469 -2.005061 45 1 0 -4.030622 0.038847 -2.423296 46 1 0 -1.173206 -2.195006 3.143110 47 1 0 -5.952251 1.161729 0.511054 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2229465 0.0505132 0.0482836 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4000.6329822177 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67049751 A.U. after 12 cycles Convg = 0.7800D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003197302 RMS 0.000371439 Step number 34 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.65D+00 RLast= 1.26D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00238 0.00241 0.00394 0.00565 0.00730 Eigenvalues --- 0.00833 0.01192 0.01356 0.01850 0.02113 Eigenvalues --- 0.02147 0.02207 0.02240 0.02345 0.02370 Eigenvalues --- 0.02580 0.02606 0.02873 0.02936 0.03195 Eigenvalues --- 0.03236 0.03692 0.04236 0.04471 0.04579 Eigenvalues --- 0.05085 0.05187 0.05363 0.05403 0.05441 Eigenvalues --- 0.05486 0.05552 0.05613 0.05676 0.05806 Eigenvalues --- 0.06012 0.06203 0.06364 0.06542 0.07393 Eigenvalues --- 0.07716 0.09337 0.10330 0.11651 0.12942 Eigenvalues --- 0.13725 0.13800 0.13858 0.14723 0.14794 Eigenvalues --- 0.15135 0.15475 0.15847 0.15902 0.15976 Eigenvalues --- 0.15998 0.16001 0.16009 0.16042 0.16086 Eigenvalues --- 0.16200 0.16260 0.16528 0.16890 0.17574 Eigenvalues --- 0.18025 0.18771 0.19075 0.20657 0.21232 Eigenvalues --- 0.21642 0.22042 0.22137 0.22651 0.22777 Eigenvalues --- 0.23571 0.23697 0.24153 0.24728 0.24926 Eigenvalues --- 0.25013 0.25095 0.25416 0.25970 0.26716 Eigenvalues --- 0.27630 0.28473 0.29677 0.33909 0.34041 Eigenvalues --- 0.34193 0.34234 0.34259 0.34305 0.37603 Eigenvalues --- 0.38978 0.39356 0.39901 0.41271 0.41587 Eigenvalues --- 0.42848 0.43294 0.44030 0.44398 0.47504 Eigenvalues --- 0.48553 0.50284 0.51097 0.51159 0.51705 Eigenvalues --- 0.52326 0.53250 0.54379 0.55282 0.56360 Eigenvalues --- 0.58684 0.61321 0.62219 0.64613 0.72029 Eigenvalues --- 0.76808 0.77013 0.77871 0.79277 0.91644 Eigenvalues --- 0.93823 0.94843 0.95116 0.98448 0.98863 Eigenvalues --- 0.99036 0.99546 0.99976 1.01156 1.03850 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.57688 -0.55665 -0.70415 1.36264 -0.89783 DIIS coeff's: -0.05837 0.27747 Cosine: 0.962 > 0.560 Length: 1.213 GDIIS step was calculated using 7 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.07462916 RMS(Int)= 0.00035262 Iteration 2 RMS(Cart)= 0.00134401 RMS(Int)= 0.00002859 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00002859 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52847 0.00005 -0.00003 0.00007 0.00004 2.52851 R2 2.53046 -0.00005 0.00011 -0.00016 -0.00006 2.53041 R3 2.05505 0.00003 0.00002 -0.00004 -0.00002 2.05503 R4 2.47971 0.00016 -0.00019 0.00040 0.00021 2.47991 R5 2.61818 -0.00038 0.00025 -0.00088 -0.00064 2.61754 R6 2.04092 -0.00002 0.00002 -0.00013 -0.00011 2.04081 R7 2.87579 -0.00030 -0.00062 -0.00190 -0.00252 2.87327 R8 2.75205 -0.00014 -0.00071 -0.00013 -0.00083 2.75122 R9 2.06861 -0.00009 0.00006 -0.00008 -0.00002 2.06859 R10 2.06583 0.00003 0.00021 0.00018 0.00038 2.06622 R11 2.66606 0.00002 -0.00007 -0.00007 -0.00015 2.66591 R12 2.64123 0.00011 -0.00004 0.00036 0.00032 2.64155 R13 2.61337 -0.00032 -0.00016 -0.00039 -0.00055 2.61281 R14 2.55625 -0.00004 0.00000 -0.00016 -0.00016 2.55609 R15 2.54694 -0.00003 0.00000 -0.00002 -0.00002 2.54692 R16 2.54301 -0.00008 0.00018 -0.00053 -0.00035 2.54266 R17 2.60550 -0.00021 0.00022 -0.00060 -0.00038 2.60512 R18 2.91844 -0.00013 -0.00019 0.00108 0.00090 2.91933 R19 2.72323 -0.00005 0.00044 -0.00053 -0.00011 2.72313 R20 2.07080 0.00005 0.00011 0.00017 0.00028 2.07108 R21 2.90081 0.00034 0.00044 0.00094 0.00140 2.90221 R22 2.67388 0.00019 0.00039 -0.00074 -0.00036 2.67353 R23 2.07722 -0.00005 -0.00002 -0.00013 -0.00015 2.07707 R24 2.92932 -0.00021 -0.00062 -0.00205 -0.00266 2.92666 R25 2.62899 0.00029 -0.00036 0.00105 0.00068 2.62967 R26 2.08609 0.00014 0.00040 0.00046 0.00086 2.08695 R27 2.77579 -0.00016 -0.00066 -0.00035 -0.00101 2.77478 R28 2.67156 0.00021 0.00075 0.00005 0.00079 2.67235 R29 2.07197 -0.00001 0.00028 0.00025 0.00053 2.07249 R30 1.90674 0.00002 -0.00001 0.00006 0.00005 1.90679 R31 1.90598 0.00004 0.00002 0.00008 0.00010 1.90607 R32 1.83259 -0.00004 -0.00001 -0.00015 -0.00017 1.83242 R33 1.86240 -0.00004 0.00032 -0.00033 -0.00000 1.86240 R34 2.99871 0.00052 -0.00019 0.00062 0.00043 2.99914 R35 1.83891 -0.00008 -0.00001 -0.00020 -0.00020 1.83871 R36 3.02225 -0.00098 -0.00026 -0.00065 -0.00091 3.02134 R37 1.86149 0.00083 0.00047 0.00260 0.00307 1.86456 R38 3.02203 0.00003 -0.00010 0.00038 0.00028 3.02231 R39 1.83708 -0.00016 -0.00009 -0.00011 -0.00019 1.83689 R40 2.99827 0.00004 -0.00001 -0.00046 -0.00047 2.99780 R41 1.86958 0.00022 -0.00057 0.00162 0.00105 1.87063 R42 2.79904 -0.00004 -0.00037 0.00062 0.00025 2.79929 R43 2.78593 -0.00009 -0.00015 -0.00026 -0.00040 2.78553 R44 2.80950 0.00073 0.00030 0.00183 0.00213 2.81163 R45 3.01330 -0.00000 0.00022 -0.00029 -0.00007 3.01323 R46 3.11793 0.00222 0.00155 0.00104 0.00259 3.12052 R47 3.09040 0.00111 -0.00034 0.00130 0.00096 3.09136 R48 3.12851 -0.00015 -0.00113 0.00116 0.00003 3.12854 R49 3.03263 -0.00320 -0.00157 -0.00237 -0.00394 3.02869 A1 2.24233 -0.00000 -0.00030 0.00039 0.00009 2.24241 A2 2.01892 -0.00001 0.00012 -0.00023 -0.00011 2.01882 A3 2.02192 0.00001 0.00018 -0.00015 0.00003 2.02195 A4 1.98786 0.00002 0.00013 -0.00002 0.00011 1.98797 A5 2.19629 -0.00003 -0.00030 -0.00024 -0.00054 2.19575 A6 2.09901 0.00000 0.00015 0.00021 0.00036 2.09936 A7 1.87032 0.00005 0.00076 0.00027 0.00103 1.87135 A8 1.93285 -0.00010 -0.00133 0.00016 -0.00117 1.93168 A9 1.95626 -0.00003 0.00126 -0.00286 -0.00159 1.95467 A10 1.90389 -0.00001 -0.00214 0.00073 -0.00140 1.90249 A11 1.89257 0.00008 0.00100 0.00067 0.00167 1.89425 A12 1.90663 0.00001 0.00038 0.00110 0.00148 1.90812 A13 2.02541 -0.00000 0.00009 0.00035 0.00044 2.02585 A14 2.31653 0.00000 -0.00021 -0.00042 -0.00063 2.31591 A15 1.94122 -0.00000 0.00012 0.00005 0.00017 1.94138 A16 2.13358 0.00001 -0.00011 0.00038 0.00027 2.13385 A17 2.07729 0.00001 0.00011 -0.00018 -0.00006 2.07723 A18 2.07217 -0.00002 -0.00001 -0.00019 -0.00020 2.07198 A19 2.20187 -0.00004 -0.00033 -0.00031 -0.00064 2.20122 A20 1.83705 -0.00004 -0.00001 -0.00024 -0.00025 1.83681 A21 2.24414 0.00008 0.00033 0.00050 0.00084 2.24499 A22 1.98456 0.00010 0.00031 0.00082 0.00117 1.98574 A23 1.93850 -0.00007 -0.00103 -0.00156 -0.00255 1.93594 A24 1.89423 -0.00005 -0.00054 0.00012 -0.00045 1.89377 A25 1.84179 0.00001 0.00179 0.00034 0.00202 1.84381 A26 1.93576 -0.00010 -0.00214 -0.00276 -0.00488 1.93087 A27 1.86541 0.00011 0.00173 0.00317 0.00495 1.87036 A28 1.76890 -0.00000 0.00160 -0.00086 0.00065 1.76955 A29 1.94192 0.00002 -0.00065 0.00014 -0.00051 1.94141 A30 1.96651 -0.00003 0.00004 -0.00002 0.00006 1.96658 A31 1.88322 0.00003 0.00010 -0.00029 -0.00018 1.88304 A32 1.94716 0.00002 -0.00027 0.00073 0.00050 1.94766 A33 1.94724 -0.00004 -0.00063 0.00022 -0.00043 1.94681 A34 1.76060 -0.00003 -0.00134 -0.00114 -0.00258 1.75802 A35 1.97126 -0.00002 -0.00080 -0.00229 -0.00304 1.96823 A36 1.87704 0.00003 0.00057 0.00056 0.00116 1.87820 A37 2.01069 0.00003 0.00235 0.00002 0.00242 2.01311 A38 1.87562 -0.00003 -0.00127 0.00013 -0.00113 1.87449 A39 1.95446 0.00002 0.00025 0.00245 0.00267 1.95713 A40 1.97296 0.00030 0.00271 0.00175 0.00451 1.97748 A41 1.86696 -0.00003 -0.00194 -0.00087 -0.00294 1.86403 A42 1.91505 -0.00010 -0.00016 -0.00171 -0.00183 1.91321 A43 1.88521 -0.00021 -0.00189 -0.00255 -0.00439 1.88082 A44 1.89902 -0.00006 0.00026 0.00014 0.00038 1.89940 A45 1.92425 0.00010 0.00097 0.00335 0.00435 1.92859 A46 2.06866 0.00000 -0.00011 0.00000 -0.00009 2.06857 A47 2.08736 0.00002 -0.00007 0.00052 0.00046 2.08782 A48 2.08743 -0.00001 -0.00012 0.00008 -0.00003 2.08740 A49 2.06772 -0.00002 0.00005 -0.00027 -0.00021 2.06751 A50 1.95175 0.00006 0.00037 0.00002 0.00039 1.95214 A51 1.81304 -0.00005 -0.00003 -0.00023 -0.00026 1.81278 A52 1.84553 0.00007 -0.00023 0.00038 0.00015 1.84568 A53 2.22049 -0.00037 -0.00166 -0.00135 -0.00300 2.21748 A54 2.21007 0.00031 0.00133 0.00065 0.00197 2.21204 A55 1.88703 0.00013 -0.00001 0.00086 0.00085 1.88788 A56 1.84551 0.00032 0.00166 0.00238 0.00404 1.84956 A57 1.97943 -0.00038 -0.00061 0.00054 -0.00007 1.97936 A58 1.91665 -0.00041 -0.00202 -0.00259 -0.00461 1.91205 A59 1.92763 0.00023 0.00059 0.00081 0.00139 1.92902 A60 1.89927 0.00015 0.00238 -0.00001 0.00237 1.90165 A61 1.92505 0.00003 0.00051 -0.00002 0.00020 1.92524 A62 2.09003 0.00051 0.00040 0.00093 0.00133 2.09135 A63 1.98848 0.00109 -0.00162 -0.00104 -0.00266 1.98582 A64 2.19602 0.00213 0.01346 0.00090 0.01436 2.21037 A65 1.81029 0.00004 0.00099 -0.00005 0.00094 1.81123 A66 2.01191 0.00029 0.00044 0.00071 0.00114 2.01306 A67 1.82432 -0.00066 -0.00116 -0.00048 -0.00165 1.82268 A68 2.08315 -0.00017 0.00039 0.00044 0.00083 2.08397 A69 1.80216 0.00026 -0.00097 -0.00155 -0.00252 1.79964 A70 1.90479 0.00014 -0.00004 0.00058 0.00054 1.90533 A71 2.06544 0.00004 0.00015 0.00166 0.00182 2.06726 A72 1.78818 0.00016 0.00016 0.00119 0.00135 1.78953 A73 1.69404 -0.00020 0.00009 -0.00030 -0.00021 1.69383 A74 2.05039 -0.00016 -0.00024 -0.00064 -0.00088 2.04952 A75 2.00243 0.00013 0.00200 -0.00197 0.00004 2.00247 A76 1.81252 0.00004 -0.00253 0.00020 -0.00233 1.81019 A77 2.07176 -0.00055 -0.00175 0.00053 -0.00122 2.07054 A78 1.83142 0.00098 0.00216 0.00109 0.00325 1.83466 A79 1.75742 0.00031 -0.00030 0.00215 0.00184 1.75927 A80 1.92506 -0.00024 -0.00131 -0.00161 -0.00293 1.92213 A81 2.03024 0.00025 0.00039 -0.00057 -0.00018 2.03006 A82 1.82059 -0.00067 0.00144 -0.00148 -0.00005 1.82054 D1 -0.00265 0.00007 -0.00010 0.00256 0.00246 -0.00019 D2 -3.13843 -0.00008 0.00051 -0.00169 -0.00118 -3.13961 D3 0.00230 -0.00005 -0.00015 -0.00059 -0.00073 0.00157 D4 3.13807 0.00010 -0.00076 0.00367 0.00291 3.14098 D5 0.00829 0.00026 0.00090 0.00608 0.00697 0.01527 D6 3.14078 0.00004 0.00078 0.00008 0.00085 -3.14155 D7 -0.01237 -0.00020 -0.00026 -0.00524 -0.00550 -0.01787 D8 -3.03216 -0.00026 0.00426 -0.00256 0.00165 -3.03052 D9 3.13777 -0.00000 -0.00015 0.00039 0.00025 3.13802 D10 0.11797 -0.00006 0.00436 0.00307 0.00740 0.12538 D11 -3.10845 0.00012 0.01406 0.02043 0.03446 -3.07400 D12 1.10047 0.00010 0.01228 0.02055 0.03288 1.13335 D13 -0.94530 0.00003 0.01109 0.01752 0.02861 -0.91669 D14 -1.03370 0.00008 0.01119 0.02157 0.03272 -1.00097 D15 -3.10796 0.00006 0.00941 0.02169 0.03115 -3.07681 D16 1.12945 -0.00001 0.00822 0.01866 0.02687 1.15633 D17 1.10042 0.00001 0.01162 0.02109 0.03268 1.13310 D18 -0.97384 -0.00002 0.00984 0.02121 0.03110 -0.94274 D19 -3.01961 -0.00008 0.00865 0.01818 0.02683 -2.99279 D20 -3.12176 -0.00006 0.00124 -0.01217 -0.01093 -3.13268 D21 1.06806 0.00004 0.00358 -0.01292 -0.00934 1.05872 D22 -1.00674 -0.00002 0.00377 -0.01506 -0.01129 -1.01803 D23 3.12082 0.00002 -0.00050 -0.00010 -0.00060 3.12022 D24 -0.00269 -0.00002 -0.00020 -0.00074 -0.00094 -0.00363 D25 -0.02949 -0.00007 -0.00075 -0.00309 -0.00384 -0.03334 D26 3.13019 -0.00010 -0.00045 -0.00374 -0.00419 3.12600 D27 0.00267 0.00004 -0.00007 0.00294 0.00287 0.00553 D28 3.12852 0.00003 0.00087 -0.00068 0.00019 3.12871 D29 -3.13206 0.00010 0.00014 0.00530 0.00543 -3.12663 D30 -0.00620 0.00010 0.00107 0.00168 0.00275 -0.00345 D31 -3.13425 -0.00013 -0.00096 -0.00180 -0.00276 -3.13701 D32 -0.00106 -0.00021 -0.00121 -0.00468 -0.00588 -0.00695 D33 3.00785 -0.00002 -0.00052 0.00051 -0.00001 3.00784 D34 0.16637 -0.00005 0.00050 -0.00174 -0.00123 0.16514 D35 -0.15178 0.00001 -0.00082 0.00116 0.00033 -0.15145 D36 -2.99326 -0.00001 0.00020 -0.00109 -0.00089 -2.99414 D37 0.00268 -0.00003 0.00028 -0.00169 -0.00141 0.00127 D38 -3.12147 -0.00006 0.00057 -0.00232 -0.00174 -3.12321 D39 -0.00231 -0.00001 0.00023 -0.00228 -0.00204 -0.00436 D40 -3.12449 0.00000 -0.00092 0.00220 0.00128 -3.12321 D41 0.01052 0.00005 -0.00050 0.00190 0.00141 0.01193 D42 3.03127 0.00005 -0.00518 -0.00094 -0.00617 3.02510 D43 3.13586 0.00005 0.00046 -0.00185 -0.00138 3.13448 D44 -0.12658 0.00004 -0.00422 -0.00469 -0.00895 -0.13553 D45 -1.54845 -0.00002 -0.01293 -0.00191 -0.01486 -1.56331 D46 2.73653 -0.00006 -0.01362 -0.00118 -0.01479 2.72174 D47 0.53457 -0.00001 -0.01228 -0.00157 -0.01385 0.52072 D48 0.58032 -0.00005 -0.01280 -0.00313 -0.01594 0.56439 D49 -1.41788 -0.00009 -0.01348 -0.00240 -0.01587 -1.43375 D50 2.66335 -0.00004 -0.01215 -0.00279 -0.01493 2.64842 D51 2.59426 0.00005 -0.01080 -0.00056 -0.01139 2.58286 D52 0.59605 0.00001 -0.01149 0.00017 -0.01133 0.58473 D53 -1.60590 0.00006 -0.01015 -0.00021 -0.01039 -1.61629 D54 1.89847 0.00013 0.02397 0.00949 0.03346 1.93192 D55 -0.25974 0.00005 0.02305 0.00920 0.03222 -0.22752 D56 -2.32144 0.00010 0.02378 0.01068 0.03447 -2.28697 D57 -0.65198 -0.00004 -0.00087 -0.00362 -0.00445 -0.65643 D58 -2.80780 -0.00005 -0.00244 -0.00176 -0.00417 -2.81197 D59 1.30999 -0.00008 -0.00263 -0.00376 -0.00639 1.30360 D60 1.38957 -0.00001 -0.00082 -0.00398 -0.00478 1.38478 D61 -0.76626 -0.00001 -0.00238 -0.00212 -0.00450 -0.77076 D62 -2.93165 -0.00004 -0.00258 -0.00412 -0.00672 -2.93837 D63 -2.74877 -0.00002 -0.00172 -0.00344 -0.00513 -2.75390 D64 1.37859 -0.00002 -0.00328 -0.00158 -0.00485 1.37374 D65 -0.78680 -0.00006 -0.00347 -0.00359 -0.00707 -0.79387 D66 -1.23793 -0.00006 -0.01023 -0.00889 -0.01916 -1.25709 D67 3.11942 -0.00009 -0.01185 -0.00778 -0.01959 3.09983 D68 0.97463 -0.00011 -0.01118 -0.00864 -0.01982 0.95481 D69 2.60120 -0.00006 0.01216 0.00678 0.01892 2.62013 D70 0.52843 0.00004 0.01418 0.00948 0.02364 0.55207 D71 -1.55888 -0.00001 0.01424 0.00692 0.02117 -1.53771 D72 -1.55356 -0.00009 0.01150 0.00323 0.01473 -1.53884 D73 2.65685 0.00001 0.01353 0.00593 0.01944 2.67629 D74 0.56954 -0.00004 0.01359 0.00337 0.01697 0.58651 D75 0.63815 -0.00008 0.01250 0.00659 0.01911 0.65726 D76 -1.43463 0.00003 0.01453 0.00929 0.02382 -1.41080 D77 2.76125 -0.00002 0.01459 0.00674 0.02135 2.78260 D78 3.11555 -0.00007 -0.00712 -0.00919 -0.01635 3.09920 D79 1.10504 -0.00004 -0.00643 -0.00608 -0.01247 1.09257 D80 -1.04537 -0.00003 -0.00677 -0.00830 -0.01507 -1.06044 D81 -2.40583 -0.00007 -0.00787 -0.00157 -0.00940 -2.41522 D82 0.88200 -0.00011 -0.00232 0.00171 -0.00057 0.88143 D83 -0.34366 -0.00007 -0.00990 -0.00329 -0.01324 -0.35690 D84 2.94417 -0.00011 -0.00436 -0.00001 -0.00442 2.93975 D85 1.74526 -0.00010 -0.00969 -0.00067 -0.01035 1.73491 D86 -1.25010 -0.00014 -0.00414 0.00261 -0.00153 -1.25162 D87 -0.17220 -0.00011 -0.02368 -0.01187 -0.03553 -0.20773 D88 -2.30108 -0.00033 -0.02475 -0.01202 -0.03676 -2.33784 D89 1.90918 -0.00019 -0.02448 -0.01257 -0.03707 1.87211 D90 0.63957 -0.00008 0.01152 -0.01911 -0.00759 0.63198 D91 2.94908 -0.00004 0.01323 -0.01802 -0.00480 2.94428 D92 -1.24337 -0.00015 0.01261 -0.01724 -0.00462 -1.24799 D93 -2.72946 0.00023 0.00311 -0.00080 0.00231 -2.72715 D94 1.28638 -0.00009 0.00127 -0.00209 -0.00082 1.28556 D95 -0.82999 -0.00038 0.00186 -0.00187 -0.00001 -0.83000 D96 0.44896 -0.00021 0.00468 -0.00944 -0.00476 0.44420 D97 -1.83738 -0.00017 0.00474 -0.01092 -0.00617 -1.84355 D98 2.59707 -0.00018 0.00732 -0.01128 -0.00395 2.59312 D99 1.40009 -0.00068 -0.01380 -0.00863 -0.02241 1.37768 D100 -0.75948 -0.00080 -0.01264 -0.00776 -0.02039 -0.77987 D101 -2.64623 -0.00046 -0.01468 -0.00721 -0.02191 -2.66813 D102 2.97180 -0.00031 -0.00281 -0.00717 -0.00998 2.96182 D103 0.67637 -0.00039 -0.00298 -0.01000 -0.01299 0.66339 D104 -1.55542 -0.00047 -0.00336 -0.00709 -0.01044 -1.56586 D105 -3.09231 -0.00061 -0.00696 -0.01250 -0.01946 -3.11177 D106 1.30195 -0.00053 -0.00730 -0.01174 -0.01905 1.28290 D107 -0.93104 -0.00057 -0.00715 -0.01163 -0.01877 -0.94982 D108 1.26270 -0.00021 0.00853 0.00443 0.01294 1.27564 D109 -0.98785 -0.00004 0.01003 0.00405 0.01410 -0.97375 D110 3.10297 0.00022 0.00941 0.00662 0.01603 3.11900 D111 -2.80788 -0.00013 0.00830 -0.01931 -0.01099 -2.81887 D112 -0.61380 -0.00015 0.00956 -0.01846 -0.00892 -0.62272 D113 1.64732 -0.00024 0.00862 -0.02051 -0.01190 1.63542 D114 -3.03192 0.00060 -0.02717 0.03340 0.00622 -3.02570 D115 -0.76828 0.00029 -0.02943 0.03543 0.00600 -0.76228 D116 1.35600 -0.00036 -0.02980 0.03194 0.00214 1.35814 Item Value Threshold Converged? Maximum Force 0.003197 0.002500 NO RMS Force 0.000371 0.001667 YES Maximum Displacement 0.361579 0.010000 NO RMS Displacement 0.074100 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360925 0.000000 3 C 6.951361 4.361163 0.000000 4 C 2.670303 2.122135 5.886856 0.000000 5 C 2.307717 3.518892 7.143103 1.410740 0.000000 6 C 2.223618 2.203564 5.144056 1.397848 2.382769 7 C 6.482120 4.048237 1.520468 5.593945 6.892156 8 C 5.954642 4.676686 2.567531 5.740042 6.877133 9 C 4.420995 3.754585 3.198147 4.392965 5.430096 10 C 4.411081 2.554539 3.351337 3.639139 4.883143 11 N 3.539228 4.287976 8.118571 2.420098 1.352625 12 N 1.338029 4.435799 7.594671 2.377229 1.347773 13 N 1.339033 3.523655 5.759591 2.445782 2.816832 14 N 4.031418 1.312314 5.485938 1.382641 2.558717 15 N 3.563016 1.385142 4.036231 2.206265 3.522960 16 O 6.474961 5.414556 3.762479 6.452382 7.564182 17 O 4.015432 4.644324 4.534729 4.775165 5.555683 18 O 12.822181 10.684353 7.299325 11.809632 12.713071 19 O 11.061788 9.433395 5.735821 10.432155 11.327008 20 O 9.543500 5.693979 3.875407 7.556370 8.817393 21 O 11.942048 9.121803 5.081511 10.790216 12.020146 22 O 13.072812 10.841491 6.815326 12.192188 13.249681 23 O 8.379776 5.472071 3.112694 6.833095 7.913479 24 O 9.727185 7.581273 3.364473 8.930963 10.048234 25 O 5.696826 2.778978 2.439902 4.472126 5.832598 26 O 7.819713 4.483583 1.455881 6.302902 7.625023 27 O 11.221748 8.635275 5.032775 10.027444 11.099597 28 O 10.099084 6.906287 3.393005 8.633743 9.880780 29 P 12.074836 9.925014 6.162078 11.154599 12.145337 30 P 8.760508 5.413479 2.640330 7.112300 8.344632 31 P 10.592211 7.917255 3.927029 9.458053 10.633004 32 H 1.087473 5.395086 7.633099 3.757488 3.270570 33 H 5.419557 1.079952 4.007902 3.177755 4.553083 34 H 7.671408 5.425130 1.094651 6.841491 8.042571 35 H 6.242457 3.923948 1.093394 5.199608 6.371064 36 H 7.437538 4.787965 2.137934 6.483761 7.818059 37 H 6.453721 5.489538 2.679700 6.432679 7.491225 38 H 4.280905 3.676050 2.958038 4.168431 5.142467 39 H 4.577019 3.119872 4.248057 4.035621 5.193883 40 H 3.834684 5.267649 8.970311 3.316675 2.037415 41 H 4.349449 4.100725 8.021040 2.628751 2.048349 42 H 7.432363 6.144884 3.906995 7.328775 8.478695 43 H 3.043708 4.363941 5.058278 4.092917 4.717172 44 H 12.306397 10.313344 7.196220 11.310761 12.142182 45 H 10.358545 8.743379 4.896317 9.780493 10.719457 46 H 9.341073 5.435218 4.336524 7.204785 8.404496 47 H 12.603430 9.954019 5.854493 11.546022 12.735529 6 7 8 9 10 6 C 0.000000 7 C 4.651815 0.000000 8 C 4.538810 1.544845 0.000000 9 C 3.112448 2.383714 1.535784 0.000000 10 C 2.545242 2.343262 2.375420 1.548721 0.000000 11 N 3.647343 7.976938 8.103215 6.698576 6.053009 12 N 2.679963 7.256746 6.949822 5.425317 5.180124 13 N 1.345516 5.181518 4.653862 3.126378 3.103085 14 N 2.294688 5.301821 5.817327 4.712947 3.668289 15 N 1.378570 3.461944 3.668621 2.520646 1.468350 16 O 5.185551 2.443629 1.414769 2.386449 2.910655 17 O 3.383156 3.643982 2.439147 1.391564 2.485943 18 O 11.486495 8.749329 9.363468 9.975062 10.492776 19 O 9.881515 7.078764 7.382340 8.022350 8.795937 20 O 7.475423 4.834924 6.287880 6.730929 6.203034 21 O 10.193920 6.093171 6.927108 8.056974 8.342380 22 O 11.623846 8.041725 8.575140 9.536485 10.125554 23 O 6.655763 4.552076 5.587722 5.807051 5.791603 24 O 8.223196 4.553107 5.046636 5.995854 6.603411 25 O 3.656735 1.441016 2.379829 2.380008 1.414147 26 O 5.813836 2.396269 3.805567 4.390926 4.102508 27 O 9.631540 6.441295 7.251418 7.987426 8.334827 28 O 8.212814 4.591150 5.756626 6.589517 6.583040 29 P 10.679935 7.531352 8.091474 8.856705 9.430812 30 P 6.829644 3.914806 5.195013 5.688977 5.493010 31 P 8.905856 5.174757 6.003166 6.942231 7.275548 32 H 3.211878 7.126426 6.394471 4.895954 5.127233 33 H 3.226918 3.758388 4.710554 4.117541 2.827694 34 H 6.024546 2.164599 2.808044 3.727246 4.202205 35 H 4.537343 2.180041 2.885829 3.008049 3.257235 36 H 5.570457 1.095967 2.186506 3.305953 3.124919 37 H 5.238916 2.214475 1.099138 2.192975 3.347504 38 H 3.036887 2.700044 2.145850 1.104366 2.154325 39 H 2.929938 2.998026 2.844894 2.177597 1.096717 40 H 4.418961 8.850697 8.882014 7.432851 6.905142 41 H 4.001272 7.971029 8.286560 6.974993 6.195749 42 H 6.096441 2.699377 1.948675 3.235266 3.730227 43 H 2.720457 4.269871 3.267860 1.913759 2.654209 44 H 11.052777 8.683636 9.271512 9.739774 10.260181 45 H 9.145947 6.179550 6.431950 7.131539 7.938578 46 H 7.298631 5.290646 6.722405 6.960616 6.339790 47 H 10.938997 6.908338 7.627929 8.752571 9.146856 11 12 13 14 15 11 N 0.000000 12 N 2.323332 0.000000 13 N 4.168455 2.411031 0.000000 14 N 3.073096 3.718748 3.590123 0.000000 15 N 4.626042 4.036890 2.454944 2.261373 0.000000 16 O 8.823472 7.553882 5.172113 6.575344 4.356910 17 O 6.897243 5.227472 2.839333 5.413049 3.273920 18 O 13.300604 13.186731 12.006751 11.327714 10.738870 19 O 12.105527 11.610600 10.203620 10.168603 9.200194 20 O 9.316648 9.730247 8.536384 6.521278 6.305723 21 O 12.837197 12.540038 10.794530 10.168996 9.070339 22 O 14.028474 13.650472 12.071870 11.728592 10.714134 23 O 8.501868 8.621176 7.490616 6.150437 5.772060 24 O 10.960986 10.397637 8.643216 8.568013 7.286522 25 O 6.862828 6.333572 4.424871 4.076557 2.328699 26 O 8.437594 8.289146 6.664660 5.590515 4.584703 27 O 11.774962 11.648355 10.256891 9.442611 8.704552 28 O 10.600710 10.543485 8.997139 7.887457 7.066708 29 P 12.861723 12.567242 11.153783 10.707687 9.853731 30 P 9.000738 9.088828 7.724672 6.311064 5.722225 31 P 11.432320 11.143412 9.505400 8.890399 7.864435 32 H 4.379898 2.057557 2.060437 5.117938 4.483001 33 H 5.204436 5.512761 4.505489 2.132323 2.143282 34 H 9.049193 8.394793 6.488119 6.524659 4.999651 35 H 7.320074 6.813651 5.151193 4.890432 3.605198 36 H 8.876838 8.216870 6.117383 6.086182 4.318979 37 H 8.718985 7.481247 5.227420 6.567681 4.493075 38 H 6.357692 5.174699 3.117741 4.497139 2.594158 39 H 6.370465 5.401096 3.306952 4.146389 2.097198 40 H 1.009028 2.504269 4.711959 4.071837 5.509916 41 H 1.008651 3.234199 4.772301 2.796609 4.731193 42 H 9.719652 8.503108 6.127235 7.357239 5.186843 43 H 6.068726 4.284876 1.928895 4.923270 2.992593 44 H 12.681169 12.610877 11.566105 10.865501 10.390861 45 H 11.568484 10.975051 9.442285 9.546948 8.431040 46 H 8.781861 9.397388 8.429320 6.099517 6.215621 47 H 13.552758 13.214018 11.484335 10.970241 9.866689 16 17 18 19 20 16 O 0.000000 17 O 2.697319 0.000000 18 O 10.526103 11.061267 0.000000 19 O 8.526249 8.967713 2.506689 0.000000 20 O 7.229277 8.122215 6.729175 6.542156 0.000000 21 O 7.677938 9.219500 4.581852 4.155973 4.772374 22 O 9.495956 10.574715 2.593352 2.660083 6.764217 23 O 6.861839 7.119559 5.305938 4.656049 2.641304 24 O 6.061256 7.074056 4.564944 2.858611 4.806739 25 O 3.024331 3.602206 9.672697 8.154686 4.958196 26 O 4.798707 5.768637 7.122561 6.023499 2.491418 27 O 8.354160 9.186252 2.559681 2.545762 4.452098 28 O 6.711913 7.907038 5.103907 4.589002 2.438979 29 P 9.173228 9.926849 1.587077 1.598825 6.097264 30 P 6.291442 7.062653 5.874519 5.226504 1.599337 31 P 6.975497 8.141201 4.065469 3.238856 3.991444 32 H 6.819384 4.210133 13.378066 11.502123 10.452762 33 H 5.429614 5.185327 10.291831 9.187425 4.820766 34 H 3.943592 4.929489 6.668041 4.934350 4.296939 35 H 4.238530 4.325509 7.250427 5.667233 4.162815 36 H 2.550607 4.424584 8.960510 7.387773 4.827129 37 H 2.086078 2.884820 8.732755 6.603584 6.527332 38 H 3.317779 2.077065 9.246769 7.319233 6.420110 39 H 2.835054 2.607260 11.487855 9.758862 6.992731 40 H 9.598946 7.512207 13.930771 12.723398 10.230748 41 H 9.057762 7.352507 13.017296 11.987660 8.799583 42 H 0.969677 3.607378 10.329273 8.349399 7.231155 43 H 3.606157 0.985539 11.496514 9.460426 8.451000 44 H 10.507003 10.810320 0.973002 2.552263 6.699773 45 H 7.552740 8.070347 3.344585 0.986684 6.143102 46 H 7.719279 8.341824 7.057043 6.981871 0.972039 47 H 8.393144 9.866572 4.088394 3.832028 5.611907 21 22 23 24 25 21 O 0.000000 22 O 2.860584 0.000000 23 O 4.771382 5.833014 0.000000 24 O 2.644309 3.554705 3.565025 0.000000 25 O 7.204884 9.205921 4.928343 5.764853 0.000000 26 O 4.669009 6.719003 2.623114 3.661513 2.870731 27 O 2.558584 2.554872 3.371041 2.562240 7.365388 28 O 2.457228 4.534007 2.637361 2.626125 5.384470 29 P 3.264390 1.481320 4.745458 3.127073 8.583544 30 P 4.079902 5.839075 1.474038 3.397876 4.358803 31 P 1.586369 3.096142 3.327866 1.487852 6.232178 32 H 12.563388 13.583293 9.170223 10.253799 6.470373 33 H 8.475871 10.367627 5.018976 7.198005 2.495040 34 H 4.354337 5.950365 3.320675 2.419448 3.387595 35 H 5.729510 7.120044 2.816671 3.743420 2.685459 36 H 5.773616 7.992841 5.022376 4.657707 2.051779 37 H 6.503982 7.881407 5.507963 4.418792 3.315033 38 H 7.803112 9.043159 5.124756 5.571850 2.778927 39 H 9.079525 10.986022 6.815047 7.456032 2.070965 40 H 13.673719 14.745391 9.288413 11.720540 7.781980 41 H 12.573327 13.815038 8.145556 10.843073 6.818229 42 H 7.190722 9.083088 7.000530 5.782845 3.550288 43 H 9.907944 11.201387 7.379995 7.713516 3.959814 44 H 5.177236 3.425469 5.004134 4.753159 9.521769 45 H 3.816874 2.985047 4.279337 2.022422 7.309793 46 H 5.625798 7.402339 2.712805 5.488207 5.199638 47 H 0.989896 2.021150 5.369194 2.996961 8.066351 26 27 28 29 30 26 O 0.000000 27 O 4.691362 0.000000 28 O 2.556415 2.557494 0.000000 29 P 6.092344 1.651310 4.082383 0.000000 30 P 1.594535 3.515569 1.655550 5.063470 0.000000 31 P 3.640318 1.635878 1.602712 2.753427 2.911511 32 H 8.616718 11.861384 10.844823 12.608208 9.578840 33 H 3.816930 8.126667 6.211400 9.515414 4.741496 34 H 2.087054 4.452441 3.129498 5.403234 2.893077 35 H 2.080145 5.196480 3.919073 6.267508 2.867762 36 H 2.557766 6.543149 4.480815 7.663646 4.097382 37 H 4.060736 6.772756 5.612402 7.425713 5.246615 38 H 4.196690 7.404832 6.256020 8.232313 5.263125 39 H 4.926902 9.275085 7.409135 10.372281 6.397999 40 H 9.347356 12.520813 11.465240 13.543221 9.871120 41 H 8.169591 11.475929 10.261038 12.636508 8.627458 42 H 4.848624 8.132740 6.486990 8.904685 6.303424 43 H 6.220577 9.685407 8.441079 10.454571 7.445833 44 H 7.071827 2.852703 5.296827 2.166230 5.798997 45 H 5.309970 2.596038 4.121246 2.141421 4.721459 46 H 3.039970 4.971274 3.267223 6.598548 2.143098 47 H 5.549645 2.591995 3.294659 2.784803 4.873570 31 32 33 34 35 31 P 0.000000 32 H 11.222007 0.000000 33 H 7.364327 6.436958 0.000000 34 H 3.235017 8.256911 5.102347 0.000000 35 H 4.382273 6.938728 3.767001 1.784941 0.000000 36 H 5.120315 8.073375 4.326544 2.521125 3.062750 37 H 5.565589 6.796311 5.539789 2.508541 2.947145 38 H 6.539967 4.795926 4.095458 3.468625 2.420794 39 H 8.124825 5.212100 3.389503 5.039415 4.296261 40 H 12.236805 4.483885 6.201004 9.862529 8.128530 41 H 11.187120 5.267344 4.877055 8.989743 7.243703 42 H 6.663556 7.770247 6.031080 3.887368 4.571186 43 H 8.744206 3.237273 5.080333 5.564043 4.678322 44 H 4.391630 12.859832 9.987276 6.649074 7.003613 45 H 2.770775 10.792431 8.507245 4.034829 4.889907 46 H 4.734767 10.292638 4.587698 4.885191 4.410568 47 H 2.125255 13.184405 9.349629 5.045718 6.425267 36 37 38 39 40 36 H 0.000000 37 H 2.778496 0.000000 38 H 3.761289 2.411866 0.000000 39 H 3.511922 3.896075 3.044050 0.000000 40 H 9.779060 9.446542 7.058380 7.203684 0.000000 41 H 8.827881 8.925312 6.606399 6.572323 1.743822 42 H 2.459735 2.302849 4.052265 3.681090 10.513240 43 H 5.127897 3.737611 2.306290 2.770733 6.629411 44 H 9.007214 8.658487 8.934207 11.291420 13.270416 45 H 6.484731 5.638310 6.483587 8.873507 12.214251 46 H 5.420139 7.013521 6.576103 7.155232 9.680086 47 H 6.635477 7.099613 8.446599 9.905556 14.359356 41 42 43 44 45 41 H 0.000000 42 H 9.911660 0.000000 43 H 6.600813 4.543770 0.000000 44 H 12.401298 10.398685 11.172196 0.000000 45 H 11.486603 7.368126 8.606163 3.398757 0.000000 46 H 8.194693 7.824984 8.562304 6.913061 6.642695 47 H 13.304990 7.888016 10.560515 4.808395 3.664883 46 47 46 H 0.000000 47 H 6.415340 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.286910 -0.172951 -2.024170 2 6 0 3.729379 -0.906062 1.431152 3 6 0 -0.122455 0.887898 0.448897 4 6 0 5.258810 -1.469005 0.071963 5 6 0 6.281190 -2.061837 -0.698412 6 6 0 4.845158 -0.196163 -0.331453 7 6 0 0.892412 1.930652 0.889956 8 6 0 1.435655 2.799142 -0.266400 9 6 0 2.648612 1.974225 -0.721241 10 6 0 3.174235 1.459064 0.641428 11 7 0 6.792494 -3.279273 -0.405132 12 7 0 6.781673 -1.385886 -1.751549 13 7 0 5.325826 0.499365 -1.378168 14 7 0 4.545456 -1.901254 1.174679 15 7 0 3.845648 0.156407 0.550096 16 8 0 1.910265 4.044804 0.207566 17 8 0 3.557237 2.718820 -1.467182 18 8 0 -6.384592 -2.119142 -1.792420 19 8 0 -4.753087 -0.429894 -2.668846 20 8 0 -1.703133 -1.555299 3.008395 21 8 0 -5.147952 1.172098 1.145577 22 8 0 -6.741510 0.349661 -1.083124 23 8 0 -1.554757 -1.875070 0.390720 24 8 0 -3.274752 1.044711 -0.716482 25 8 0 2.047806 1.305812 1.482549 26 8 0 -0.604754 0.220888 1.649760 27 8 0 -4.753394 -0.978656 -0.182933 28 8 0 -3.133332 -0.153824 1.615908 29 15 0 -5.763278 -0.697355 -1.458796 30 15 0 -1.683054 -0.947559 1.529162 31 15 0 -4.014183 0.366769 0.382308 32 1 0 6.721833 0.330810 -2.884207 33 1 0 3.005484 -0.872852 2.231883 34 1 0 -0.967984 1.362208 -0.059406 35 1 0 0.321712 0.137555 -0.210809 36 1 0 0.432877 2.558696 1.661663 37 1 0 0.706344 2.927650 -1.078616 38 1 0 2.268240 1.100902 -1.280032 39 1 0 3.874099 2.188977 1.065933 40 1 0 7.436521 -3.701182 -1.057329 41 1 0 6.346799 -3.851552 0.295746 42 1 0 1.144765 4.583656 0.460393 43 1 0 4.305138 2.109865 -1.669923 44 1 0 -5.749050 -2.732642 -2.200385 45 1 0 -4.058308 0.210035 -2.383678 46 1 0 -1.242126 -2.410746 3.031672 47 1 0 -5.968110 1.176213 0.591304 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2277045 0.0494347 0.0475258 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3991.6469755824 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67059590 A.U. after 12 cycles Convg = 0.6110D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003226883 RMS 0.000325344 Step number 35 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 1.71D-01 DXMaxT set to 5.12D-01 Eigenvalues --- 0.00232 0.00313 0.00360 0.00567 0.00706 Eigenvalues --- 0.00793 0.01187 0.01376 0.01731 0.02060 Eigenvalues --- 0.02114 0.02195 0.02240 0.02337 0.02372 Eigenvalues --- 0.02566 0.02654 0.02872 0.02967 0.03186 Eigenvalues --- 0.03210 0.03753 0.04232 0.04284 0.04581 Eigenvalues --- 0.05043 0.05209 0.05351 0.05382 0.05419 Eigenvalues --- 0.05486 0.05579 0.05634 0.05737 0.05780 Eigenvalues --- 0.06012 0.06172 0.06255 0.06586 0.07396 Eigenvalues --- 0.07714 0.09373 0.10327 0.11645 0.12976 Eigenvalues --- 0.13693 0.13784 0.13868 0.14743 0.14900 Eigenvalues --- 0.15032 0.15473 0.15782 0.15950 0.15985 Eigenvalues --- 0.16000 0.16002 0.16009 0.16036 0.16126 Eigenvalues --- 0.16236 0.16393 0.16762 0.17031 0.17560 Eigenvalues --- 0.18104 0.18767 0.19061 0.20317 0.20793 Eigenvalues --- 0.21568 0.21685 0.22233 0.22260 0.23028 Eigenvalues --- 0.23585 0.23687 0.24303 0.24874 0.24985 Eigenvalues --- 0.25018 0.25126 0.25281 0.25987 0.26702 Eigenvalues --- 0.27682 0.28560 0.29679 0.33913 0.34042 Eigenvalues --- 0.34196 0.34239 0.34256 0.34315 0.37615 Eigenvalues --- 0.38945 0.39374 0.39901 0.40641 0.41379 Eigenvalues --- 0.43269 0.43493 0.44031 0.44416 0.47138 Eigenvalues --- 0.48526 0.50277 0.51104 0.51160 0.51704 Eigenvalues --- 0.52344 0.53262 0.54301 0.55260 0.56307 Eigenvalues --- 0.58703 0.61321 0.62222 0.64613 0.71928 Eigenvalues --- 0.76784 0.77085 0.77967 0.79020 0.91755 Eigenvalues --- 0.93203 0.93963 0.96157 0.98416 0.98810 Eigenvalues --- 0.99334 0.99551 1.00153 1.01375 1.02695 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.84000 0.53033 -0.48271 -0.13552 0.48090 DIIS coeff's: -0.29800 -0.16577 0.05838 0.15225 0.12405 DIIS coeff's: -0.32743 0.07854 0.01498 0.11280 -0.11728 DIIS coeff's: 0.13446 Cosine: 0.452 > 0.000 Length: 2.516 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.03782935 RMS(Int)= 0.00046117 Iteration 2 RMS(Cart)= 0.00070604 RMS(Int)= 0.00004069 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00004069 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52851 -0.00003 0.00006 -0.00004 0.00002 2.52853 R2 2.53041 -0.00013 0.00012 -0.00040 -0.00028 2.53013 R3 2.05503 0.00003 0.00003 0.00003 0.00007 2.05509 R4 2.47991 0.00010 0.00015 0.00018 0.00034 2.48025 R5 2.61754 0.00002 -0.00062 0.00002 -0.00061 2.61692 R6 2.04081 -0.00004 0.00007 -0.00010 -0.00003 2.04079 R7 2.87327 0.00028 0.00053 -0.00031 0.00022 2.87349 R8 2.75122 0.00027 -0.00119 0.00035 -0.00084 2.75037 R9 2.06859 0.00003 0.00005 0.00016 0.00021 2.06880 R10 2.06622 -0.00008 -0.00000 -0.00010 -0.00010 2.06611 R11 2.66591 0.00013 0.00007 0.00015 0.00022 2.66613 R12 2.64155 -0.00003 0.00027 -0.00007 0.00021 2.64176 R13 2.61281 -0.00008 -0.00049 -0.00001 -0.00047 2.61234 R14 2.55609 0.00000 -0.00024 -0.00005 -0.00030 2.55579 R15 2.54692 0.00005 0.00007 -0.00003 0.00004 2.54696 R16 2.54266 0.00002 0.00056 -0.00065 -0.00009 2.54256 R17 2.60512 -0.00001 -0.00014 -0.00008 -0.00024 2.60488 R18 2.91933 -0.00008 0.00007 -0.00020 -0.00014 2.91920 R19 2.72313 0.00010 0.00004 -0.00006 -0.00005 2.72308 R20 2.07108 0.00000 0.00001 0.00009 0.00010 2.07118 R21 2.90221 0.00009 -0.00068 0.00103 0.00037 2.90258 R22 2.67353 0.00035 -0.00005 0.00039 0.00034 2.67387 R23 2.07707 -0.00011 -0.00003 -0.00023 -0.00026 2.07681 R24 2.92666 -0.00000 -0.00042 -0.00028 -0.00067 2.92599 R25 2.62967 -0.00028 -0.00050 0.00089 0.00039 2.63007 R26 2.08695 -0.00004 0.00008 0.00000 0.00008 2.08703 R27 2.77478 -0.00011 -0.00015 -0.00006 -0.00021 2.77457 R28 2.67235 0.00021 0.00053 0.00038 0.00090 2.67326 R29 2.07249 -0.00005 0.00001 -0.00016 -0.00015 2.07235 R30 1.90679 -0.00000 -0.00013 0.00006 -0.00007 1.90672 R31 1.90607 -0.00001 -0.00013 0.00007 -0.00006 1.90601 R32 1.83242 -0.00002 -0.00012 -0.00001 -0.00013 1.83230 R33 1.86240 0.00007 -0.00023 0.00015 -0.00008 1.86232 R34 2.99914 0.00046 0.00108 0.00046 0.00154 3.00068 R35 1.83871 -0.00003 -0.00030 0.00009 -0.00021 1.83850 R36 3.02134 -0.00074 0.00033 -0.00054 -0.00021 3.02113 R37 1.86456 0.00036 -0.00035 0.00043 0.00008 1.86464 R38 3.02231 -0.00033 0.00018 -0.00009 0.00008 3.02239 R39 1.83689 -0.00008 -0.00031 0.00004 -0.00027 1.83662 R40 2.99780 0.00002 0.00132 -0.00004 0.00128 2.99908 R41 1.87063 -0.00078 -0.00116 -0.00047 -0.00163 1.86900 R42 2.79929 -0.00037 -0.00089 -0.00024 -0.00113 2.79816 R43 2.78553 0.00003 -0.00011 0.00003 -0.00009 2.78544 R44 2.81163 0.00021 -0.00091 0.00036 -0.00056 2.81108 R45 3.01323 -0.00014 0.00020 -0.00023 -0.00004 3.01320 R46 3.12052 0.00244 0.00023 0.00159 0.00181 3.12234 R47 3.09136 0.00017 -0.00120 0.00062 -0.00058 3.09078 R48 3.12854 -0.00048 -0.00263 0.00033 -0.00229 3.12624 R49 3.02869 -0.00323 -0.00054 -0.00262 -0.00317 3.02552 A1 2.24241 -0.00001 0.00005 0.00006 0.00013 2.24254 A2 2.01882 0.00003 -0.00029 0.00028 0.00001 2.01883 A3 2.02195 -0.00002 0.00020 -0.00035 -0.00013 2.02182 A4 1.98797 -0.00008 0.00013 -0.00019 -0.00009 1.98789 A5 2.19575 0.00008 -0.00020 0.00026 0.00008 2.19584 A6 2.09936 -0.00000 0.00008 -0.00009 0.00002 2.09938 A7 1.87135 -0.00014 0.00091 -0.00089 0.00003 1.87138 A8 1.93168 0.00004 -0.00128 0.00082 -0.00046 1.93123 A9 1.95467 -0.00003 0.00095 -0.00179 -0.00084 1.95383 A10 1.90249 0.00024 -0.00116 0.00240 0.00125 1.90373 A11 1.89425 -0.00005 0.00054 -0.00035 0.00020 1.89444 A12 1.90812 -0.00004 0.00001 -0.00010 -0.00010 1.90802 A13 2.02585 -0.00011 0.00003 -0.00011 -0.00009 2.02576 A14 2.31591 0.00016 -0.00018 0.00024 0.00006 2.31597 A15 1.94138 -0.00005 0.00013 -0.00012 0.00003 1.94141 A16 2.13385 -0.00004 -0.00018 0.00008 -0.00009 2.13376 A17 2.07723 0.00003 0.00016 -0.00004 0.00012 2.07735 A18 2.07198 0.00001 0.00001 -0.00003 -0.00002 2.07196 A19 2.20122 0.00004 -0.00026 0.00008 -0.00017 2.20106 A20 1.83681 0.00007 -0.00026 0.00011 -0.00017 1.83664 A21 2.24499 -0.00011 0.00051 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1.97748 -0.00015 0.00132 -0.00021 0.00114 1.97861 A41 1.86403 -0.00002 -0.00023 -0.00024 -0.00055 1.86347 A42 1.91321 0.00009 0.00034 -0.00008 0.00028 1.91349 A43 1.88082 0.00009 0.00017 -0.00101 -0.00080 1.88002 A44 1.89940 0.00003 -0.00049 0.00076 0.00026 1.89966 A45 1.92859 -0.00005 -0.00119 0.00079 -0.00039 1.92820 A46 2.06857 0.00002 0.00075 0.00003 0.00091 2.06948 A47 2.08782 -0.00002 0.00060 0.00022 0.00095 2.08877 A48 2.08740 0.00000 0.00079 0.00001 0.00093 2.08833 A49 2.06751 -0.00000 -0.00007 -0.00013 -0.00020 2.06731 A50 1.95214 0.00005 0.00007 0.00014 0.00020 1.95234 A51 1.81278 0.00007 -0.00016 0.00015 -0.00000 1.81278 A52 1.84568 -0.00001 0.00012 0.00005 0.00026 1.84594 A53 2.21748 0.00010 -0.00105 -0.00051 -0.00138 2.21611 A54 2.21204 -0.00008 0.00111 0.00064 0.00190 2.21395 A55 1.88788 -0.00002 0.00030 0.00024 0.00053 1.88841 A56 1.84956 -0.00017 -0.00134 0.00234 0.00099 1.85055 A57 1.97936 -0.00051 -0.00073 -0.00097 -0.00170 1.97765 A58 1.91205 0.00019 0.00319 0.00020 0.00339 1.91544 A59 1.92902 0.00003 0.00054 0.00051 0.00104 1.93006 A60 1.90165 -0.00050 0.00288 -0.00152 0.00136 1.90301 A61 1.92524 -0.00003 0.00035 0.00011 0.00021 1.92545 A62 2.09135 0.00046 -0.00057 0.00201 0.00143 2.09279 A63 1.98582 0.00067 0.00768 -0.00011 0.00757 1.99339 A64 2.21037 0.00041 0.00754 0.00087 0.00841 2.21878 A65 1.81123 -0.00037 -0.00032 -0.00093 -0.00123 1.80999 A66 2.01306 0.00048 0.00051 0.00317 0.00365 2.01671 A67 1.82268 -0.00053 -0.00576 -0.00133 -0.00709 1.81559 A68 2.08397 -0.00017 -0.00267 -0.00023 -0.00285 2.08112 A69 1.79964 0.00108 0.00150 0.00124 0.00280 1.80244 A70 1.90533 -0.00047 0.00607 -0.00223 0.00381 1.90914 A71 2.06726 -0.00006 -0.00001 -0.00018 -0.00015 2.06711 A72 1.78953 0.00001 -0.00104 0.00141 0.00037 1.78989 A73 1.69383 -0.00029 0.00137 -0.00110 0.00029 1.69412 A74 2.04952 -0.00000 -0.00020 -0.00058 -0.00077 2.04874 A75 2.00247 0.00005 0.00225 -0.00067 0.00159 2.00406 A76 1.81019 0.00029 -0.00268 0.00133 -0.00136 1.80883 A77 2.07054 -0.00042 -0.00350 -0.00015 -0.00355 2.06699 A78 1.83466 -0.00031 0.00113 -0.00064 0.00058 1.83524 A79 1.75927 0.00019 -0.00357 0.00256 -0.00101 1.75826 A80 1.92213 0.00048 0.00635 -0.00161 0.00475 1.92688 A81 2.03006 0.00021 0.00126 0.00206 0.00334 2.03341 A82 1.82054 -0.00020 -0.00245 -0.00252 -0.00499 1.81555 D1 -0.00019 -0.00006 0.00051 -0.00087 -0.00036 -0.00055 D2 -3.13961 0.00003 -0.00004 -0.00046 -0.00051 -3.14012 D3 0.00157 0.00002 -0.00105 0.00064 -0.00041 0.00115 D4 3.14098 -0.00007 -0.00049 0.00023 -0.00026 3.14072 D5 0.01527 -0.00008 -0.00128 -0.00170 -0.00299 0.01227 D6 -3.14155 -0.00006 0.00151 -0.00322 -0.00175 3.13988 D7 -0.01787 0.00003 0.00225 -0.00033 0.00192 -0.01595 D8 -3.03052 -0.00010 -0.00276 -0.00188 -0.00474 -3.03526 D9 3.13802 0.00000 -0.00038 0.00109 0.00075 3.13877 D10 0.12538 -0.00012 -0.00538 -0.00045 -0.00591 0.11947 D11 -3.07400 -0.00026 -0.00153 -0.00723 -0.00880 -3.08280 D12 1.13335 -0.00023 -0.00268 -0.00561 -0.00825 1.12510 D13 -0.91669 -0.00014 -0.00200 -0.00593 -0.00793 -0.92463 D14 -1.00097 -0.00004 -0.00309 -0.00441 -0.00754 -1.00851 D15 -3.07681 -0.00001 -0.00424 -0.00278 -0.00698 -3.08380 D16 1.15633 0.00008 -0.00357 -0.00310 -0.00667 1.14966 D17 1.13310 -0.00009 -0.00333 -0.00521 -0.00857 1.12452 D18 -0.94274 -0.00006 -0.00448 -0.00358 -0.00802 -0.95076 D19 -2.99279 0.00003 -0.00380 -0.00390 -0.00770 -3.00049 D20 -3.13268 0.00023 0.01294 0.00140 0.01434 -3.11834 D21 1.05872 0.00014 0.01458 -0.00041 0.01418 1.07290 D22 -1.01803 0.00008 0.01493 -0.00146 0.01346 -1.00457 D23 3.12022 0.00002 -0.00028 0.00106 0.00078 3.12100 D24 -0.00363 0.00001 -0.00061 0.00066 0.00005 -0.00357 D25 -0.03334 0.00005 -0.00077 0.00209 0.00132 -0.03201 D26 3.12600 0.00004 -0.00110 0.00169 0.00060 3.12660 D27 0.00553 -0.00006 -0.00001 -0.00092 -0.00093 0.00460 D28 3.12871 -0.00007 0.00109 -0.00257 -0.00147 3.12724 D29 -3.12663 -0.00008 0.00039 -0.00174 -0.00136 -3.12799 D30 -0.00345 -0.00009 0.00150 -0.00339 -0.00190 -0.00535 D31 -3.13701 0.00008 0.00030 0.00214 0.00246 -3.13456 D32 -0.00695 0.00010 -0.00017 0.00314 0.00298 -0.00397 D33 3.00784 -0.00002 0.00397 -0.00001 0.00394 3.01178 D34 0.16514 -0.00003 -0.00579 -0.00096 -0.00673 0.15841 D35 -0.15145 -0.00001 0.00429 0.00039 0.00467 -0.14678 D36 -2.99414 -0.00002 -0.00546 -0.00056 -0.00601 -3.00015 D37 0.00127 0.00004 0.00040 0.00012 0.00052 0.00179 D38 -3.12321 0.00003 0.00008 -0.00026 -0.00018 -3.12339 D39 -0.00436 0.00004 0.00076 0.00030 0.00107 -0.00329 D40 -3.12321 0.00005 -0.00058 0.00234 0.00174 -3.12146 D41 0.01193 0.00004 -0.00213 0.00220 0.00007 0.01200 D42 3.02510 0.00018 0.00287 0.00363 0.00640 3.03150 D43 3.13448 0.00003 -0.00101 0.00049 -0.00049 3.13398 D44 -0.13553 0.00017 0.00399 0.00192 0.00583 -0.12970 D45 -1.56331 0.00006 -0.00419 0.00286 -0.00134 -1.56465 D46 2.72174 0.00002 -0.00360 0.00228 -0.00131 2.72043 D47 0.52072 0.00006 -0.00332 0.00281 -0.00052 0.52020 D48 0.56439 -0.00004 -0.00216 -0.00004 -0.00220 0.56219 D49 -1.43375 -0.00008 -0.00156 -0.00062 -0.00217 -1.43592 D50 2.64842 -0.00003 -0.00129 -0.00009 -0.00138 2.64704 D51 2.58286 -0.00002 -0.00287 0.00117 -0.00173 2.58113 D52 0.58473 -0.00006 -0.00228 0.00059 -0.00170 0.58302 D53 -1.61629 -0.00002 -0.00201 0.00112 -0.00091 -1.61720 D54 1.93192 0.00004 0.00483 -0.00053 0.00431 1.93623 D55 -0.22752 0.00005 0.00378 0.00074 0.00453 -0.22299 D56 -2.28697 -0.00004 0.00383 -0.00009 0.00375 -2.28323 D57 -0.65643 -0.00000 -0.00007 -0.00073 -0.00077 -0.65720 D58 -2.81197 -0.00001 -0.00086 -0.00116 -0.00201 -2.81398 D59 1.30360 0.00002 -0.00005 -0.00109 -0.00114 1.30246 D60 1.38478 -0.00000 -0.00058 -0.00033 -0.00090 1.38388 D61 -0.77076 -0.00001 -0.00137 -0.00076 -0.00213 -0.77290 D62 -2.93837 0.00002 -0.00057 -0.00069 -0.00127 -2.93964 D63 -2.75390 -0.00002 -0.00125 -0.00025 -0.00147 -2.75537 D64 1.37374 -0.00003 -0.00204 -0.00067 -0.00271 1.37103 D65 -0.79387 0.00000 -0.00124 -0.00061 -0.00184 -0.79572 D66 -1.25709 -0.00001 -0.00067 -0.00403 -0.00475 -1.26185 D67 3.09983 -0.00008 -0.00105 -0.00423 -0.00523 3.09460 D68 0.95481 -0.00006 -0.00053 -0.00462 -0.00516 0.94965 D69 2.62013 0.00000 0.00285 -0.00038 0.00245 2.62258 D70 0.55207 -0.00001 0.00202 0.00115 0.00314 0.55521 D71 -1.53771 0.00001 0.00339 0.00039 0.00378 -1.53394 D72 -1.53884 0.00014 0.00270 0.00032 0.00302 -1.53582 D73 2.67629 0.00013 0.00187 0.00185 0.00371 2.68000 D74 0.58651 0.00015 0.00324 0.00109 0.00434 0.59085 D75 0.65726 0.00005 0.00225 0.00107 0.00333 0.66058 D76 -1.41080 0.00004 0.00142 0.00260 0.00402 -1.40679 D77 2.78260 0.00006 0.00279 0.00184 0.00465 2.78725 D78 3.09920 0.00009 0.00379 0.00351 0.00727 3.10647 D79 1.09257 0.00002 0.00371 0.00327 0.00701 1.09958 D80 -1.06044 0.00006 0.00376 0.00257 0.00634 -1.05410 D81 -2.41522 0.00005 -0.00282 -0.00188 -0.00468 -2.41990 D82 0.88143 -0.00011 -0.00886 -0.00367 -0.01250 0.86894 D83 -0.35690 -0.00001 -0.00220 -0.00297 -0.00521 -0.36212 D84 2.93975 -0.00016 -0.00824 -0.00477 -0.01304 2.92672 D85 1.73491 0.00001 -0.00381 -0.00218 -0.00599 1.72892 D86 -1.25162 -0.00015 -0.00985 -0.00397 -0.01381 -1.26544 D87 -0.20773 -0.00004 -0.00364 -0.00135 -0.00497 -0.21270 D88 -2.33784 0.00010 -0.00517 -0.00039 -0.00556 -2.34340 D89 1.87211 0.00003 -0.00402 -0.00115 -0.00518 1.86693 D90 0.63198 0.00027 0.01942 -0.01089 0.00846 0.64044 D91 2.94428 0.00008 0.01589 -0.00957 0.00634 2.95063 D92 -1.24799 -0.00059 0.01965 -0.01146 0.00823 -1.23976 D93 -2.72715 0.00020 -0.06005 0.00335 -0.05672 -2.78387 D94 1.28556 0.00001 -0.05844 -0.00002 -0.05839 1.22717 D95 -0.83000 -0.00013 -0.06583 0.00203 -0.06384 -0.89385 D96 0.44420 -0.00014 0.00988 -0.00867 0.00121 0.44541 D97 -1.84355 -0.00010 0.01108 -0.00903 0.00205 -1.84150 D98 2.59312 -0.00032 0.01372 -0.01039 0.00332 2.59644 D99 1.37768 -0.00036 -0.06140 -0.00684 -0.06816 1.30951 D100 -0.77987 -0.00045 -0.06845 -0.00406 -0.07252 -0.85239 D101 -2.66813 -0.00021 -0.06486 -0.00206 -0.06698 -2.73511 D102 2.96182 -0.00025 -0.00042 -0.01226 -0.01268 2.94914 D103 0.66339 -0.00018 0.00063 -0.01284 -0.01222 0.65117 D104 -1.56586 -0.00048 0.00001 -0.01266 -0.01264 -1.57850 D105 -3.11177 0.00017 0.00914 -0.00155 0.00756 -3.10421 D106 1.28290 0.00037 0.01088 -0.00054 0.01027 1.29317 D107 -0.94982 0.00018 0.00945 0.00022 0.00977 -0.94005 D108 1.27564 -0.00019 0.01392 0.00315 0.01695 1.29259 D109 -0.97375 0.00023 0.01299 0.00481 0.01791 -0.95584 D110 3.11900 -0.00017 0.00944 0.00484 0.01429 3.13330 D111 -2.81887 0.00001 0.04297 -0.01530 0.02771 -2.79117 D112 -0.62272 -0.00023 0.04508 -0.01656 0.02849 -0.59424 D113 1.63542 0.00003 0.04422 -0.01672 0.02750 1.66292 D114 -3.02570 0.00022 -0.02943 0.01651 -0.01300 -3.03870 D115 -0.76228 -0.00003 -0.03594 0.01973 -0.01621 -0.77848 D116 1.35814 0.00055 -0.02899 0.01708 -0.01185 1.34629 Item Value Threshold Converged? Maximum Force 0.003227 0.002500 NO RMS Force 0.000325 0.001667 YES Maximum Displacement 0.178938 0.010000 NO RMS Displacement 0.037852 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360751 0.000000 3 C 6.944902 4.369451 0.000000 4 C 2.670305 2.122075 5.887251 0.000000 5 C 2.307610 3.518971 7.139924 1.410857 0.000000 6 C 2.223607 2.203419 5.144046 1.397958 2.382898 7 C 6.478906 4.050629 1.520586 5.593202 6.889968 8 C 5.950698 4.677552 2.567783 5.738602 6.874442 9 C 4.416552 3.755508 3.200005 4.391467 5.427356 10 C 4.412949 2.553274 3.353652 3.639686 4.884202 11 N 3.539009 4.287986 8.115334 2.420001 1.352467 12 N 1.338039 4.435889 7.588561 2.377435 1.347795 13 N 1.338885 3.523488 5.755984 2.445734 2.816678 14 N 4.031185 1.312493 5.491674 1.382393 2.558633 15 N 3.562918 1.384817 4.041810 2.206113 3.522885 16 O 6.476043 5.412276 3.762408 6.451652 7.564048 17 O 4.013770 4.644472 4.536273 4.774795 5.554849 18 O 12.841238 10.680164 7.334251 11.802269 12.698912 19 O 11.113460 9.473008 5.796962 10.464859 11.350797 20 O 9.499187 5.659449 3.874603 7.510583 8.765821 21 O 11.967488 9.133305 5.113528 10.800379 12.026589 22 O 13.109888 10.867703 6.862893 12.212371 13.262460 23 O 8.341140 5.461659 3.109191 6.805280 7.877680 24 O 9.790234 7.644910 3.429201 8.989784 10.101451 25 O 5.695790 2.777287 2.439372 4.470357 5.830693 26 O 7.805553 4.481260 1.455436 6.292781 7.611510 27 O 11.234614 8.640274 5.065205 10.027257 11.093429 28 O 10.082962 6.895585 3.399001 8.615325 9.857348 29 P 12.106834 9.943440 6.207582 11.167747 12.151228 30 P 8.731409 5.399472 2.641027 7.086634 8.313308 31 P 10.615342 7.937745 3.963754 9.473222 10.642874 32 H 1.087509 5.394884 7.624627 3.757530 3.270545 33 H 5.419355 1.079937 4.020982 3.177673 4.553153 34 H 7.668979 5.435246 1.094764 6.845435 8.043154 35 H 6.233670 3.940554 1.093341 5.203705 6.369708 36 H 7.435745 4.787913 2.137906 6.482545 7.816191 37 H 6.446501 5.492548 2.680005 6.431112 7.487144 38 H 4.270813 3.679738 2.959253 4.165791 5.136663 39 H 4.588914 3.116643 4.248029 4.040807 5.202024 40 H 3.835111 5.268035 8.966401 3.317107 2.037780 41 H 4.349866 4.100891 8.021431 2.628999 2.048727 42 H 7.432657 6.145483 3.908309 7.329387 8.479214 43 H 3.042718 4.367245 5.060193 4.095043 4.718127 44 H 12.318133 10.298180 7.223155 11.293336 12.118279 45 H 10.448184 8.837792 4.995747 9.865633 10.794980 46 H 9.282341 5.390922 4.332300 7.146026 8.338946 47 H 12.623554 9.966960 5.876488 11.557184 12.743386 6 7 8 9 10 6 C 0.000000 7 C 4.651179 0.000000 8 C 4.537204 1.544772 0.000000 9 C 3.110440 2.384412 1.535978 0.000000 10 C 2.546242 2.343800 2.374709 1.548366 0.000000 11 N 3.647305 7.974528 8.100402 6.695872 6.053716 12 N 2.680182 7.253569 6.946116 5.421431 5.181833 13 N 1.345466 5.179706 4.651085 3.122758 3.105061 14 N 2.294595 5.303106 5.817608 4.713288 3.667793 15 N 1.378443 3.463933 3.669187 2.521196 1.468238 16 O 5.185157 2.443462 1.414951 2.386578 2.909281 17 O 3.382480 3.645175 2.439701 1.391772 2.486772 18 O 11.502100 8.793007 9.438536 10.039248 10.527569 19 O 9.935376 7.158357 7.491949 8.121131 8.871968 20 O 7.437440 4.832510 6.285688 6.716475 6.182388 21 O 10.217936 6.136427 6.991616 8.111786 8.379368 22 O 11.662277 8.105876 8.664647 9.614191 10.183842 23 O 6.629494 4.546622 5.580151 5.793002 5.777457 24 O 8.291610 4.629347 5.138399 6.084645 6.681943 25 O 3.655795 1.440991 2.379601 2.379602 1.414626 26 O 5.804881 2.396033 3.805606 4.388230 4.098540 27 O 9.646012 6.478314 7.308460 8.035812 8.363849 28 O 8.201539 4.600326 5.773297 6.598286 6.583231 29 P 10.712357 7.589363 8.176456 8.930923 9.482261 30 P 6.808094 3.915027 5.196264 5.682794 5.483072 31 P 8.932142 5.219334 6.063080 6.994529 7.314538 32 H 3.211821 7.122442 6.389700 4.890740 5.129235 33 H 3.226743 3.762572 4.712562 4.119492 2.825526 34 H 6.028280 2.164459 2.811303 3.733590 4.206420 35 H 4.539037 2.179509 2.881569 3.006975 3.261310 36 H 5.569679 1.096021 2.186964 3.306463 3.124335 37 H 5.236740 2.214424 1.098999 2.193264 3.347106 38 H 3.033147 2.699742 2.145605 1.104408 2.154097 39 H 2.936536 2.995948 2.842211 2.177431 1.096639 40 H 4.419520 8.848240 8.879440 7.430553 6.906411 41 H 4.001703 7.970052 8.285403 6.974145 6.196148 42 H 6.096949 2.701763 1.949143 3.235492 3.730855 43 H 2.722594 4.272575 3.268867 1.914594 2.659240 44 H 11.059534 8.718100 9.339046 9.797110 10.285730 45 H 9.244837 6.292857 6.564131 7.259162 8.053823 46 H 7.247995 5.282091 6.711321 6.935684 6.309584 47 H 10.959345 6.936571 7.673377 8.793957 9.173850 11 12 13 14 15 11 N 0.000000 12 N 2.323202 0.000000 13 N 4.168148 2.410980 0.000000 14 N 3.072910 3.718708 3.589912 0.000000 15 N 4.625797 4.036935 2.454974 2.261183 0.000000 16 O 8.822968 7.554617 5.173088 6.573654 4.355698 17 O 6.896323 5.226193 2.838036 5.413205 3.274158 18 O 13.267340 13.185930 12.036839 11.309921 10.757910 19 O 12.112172 11.643940 10.268340 10.194488 9.260135 20 O 9.260163 9.679711 8.499369 6.478047 6.275935 21 O 12.832960 12.554121 10.827078 10.172637 9.096916 22 O 14.026396 13.671816 12.119907 11.742783 10.757987 23 O 8.465150 8.580548 7.459116 6.133556 5.756688 24 O 11.006392 10.453272 8.714025 8.624997 7.359857 25 O 6.860456 6.332072 4.424549 4.074630 2.328312 26 O 8.423299 8.273923 6.653840 5.584948 4.580931 27 O 11.757017 11.648912 10.278659 9.437991 8.723798 28 O 10.571995 10.521447 8.987425 7.870310 7.061373 29 P 12.851908 12.582685 11.196783 10.713884 9.891088 30 P 8.966737 9.056150 7.701659 6.290847 5.708550 31 P 11.433466 11.157484 9.536212 8.903105 7.895675 32 H 4.379800 2.057600 2.060251 5.117737 4.482868 33 H 5.204471 5.512831 4.505306 2.132519 2.142986 34 H 9.049469 8.392598 6.488597 6.533147 5.007953 35 H 7.319696 6.806726 5.145815 4.903631 3.615371 36 H 8.874579 8.214830 6.116528 6.085668 4.319348 37 H 8.714975 7.474733 5.222286 6.569580 4.494738 38 H 6.352276 5.165827 3.109616 4.499144 2.596278 39 H 6.377728 5.412166 3.317696 4.146316 2.097232 40 H 1.008993 2.504651 4.712310 4.072051 5.510200 41 H 1.008617 3.234676 4.772617 2.796607 4.731276 42 H 9.720071 8.503567 6.127796 7.357965 5.187711 43 H 6.069572 4.284640 1.929233 4.926193 2.996186 44 H 12.637155 12.601711 11.588740 10.836419 10.400379 45 H 11.632150 11.053174 9.544004 9.630850 8.537612 46 H 8.711605 9.332240 8.378795 6.044891 6.175065 47 H 13.553144 13.226384 11.509925 10.978171 9.889235 16 17 18 19 20 16 O 0.000000 17 O 2.698698 0.000000 18 O 10.607123 11.139812 0.000000 19 O 8.645065 9.079862 2.506028 0.000000 20 O 7.230439 8.108001 6.673904 6.519459 0.000000 21 O 7.748398 9.283244 4.588675 4.190738 4.762770 22 O 9.596251 10.664487 2.596543 2.657261 6.757725 23 O 6.856148 7.104336 5.284393 4.631677 2.641186 24 O 6.152893 7.166714 4.573162 2.884933 4.818674 25 O 3.025251 3.603561 9.691293 8.215220 4.940026 26 O 4.799677 5.766481 7.121635 6.051178 2.491802 27 O 8.413631 9.242120 2.554039 2.549265 4.423991 28 O 6.731169 7.918427 5.089482 4.592047 2.438400 29 P 9.265464 10.012969 1.587892 1.598713 6.070449 30 P 6.294802 7.056887 5.850510 5.220864 1.599382 31 P 7.038275 8.198932 4.064971 3.257393 3.986561 32 H 6.820956 4.207930 13.406160 11.559743 10.409112 33 H 5.426481 5.185684 10.283590 9.224974 4.793152 34 H 3.944556 4.935534 6.729046 5.017434 4.304669 35 H 4.235106 4.323141 7.279033 5.715473 4.155985 36 H 2.550459 4.425861 9.003636 7.468427 4.834541 37 H 2.085776 2.884326 8.829035 6.729362 6.530886 38 H 3.317808 2.076947 9.307648 7.409148 6.401459 39 H 2.830817 2.609864 11.524014 9.840016 6.971994 40 H 9.599190 7.511988 13.897373 12.727926 10.172649 41 H 9.057023 7.352796 12.976899 11.989517 8.743945 42 H 0.969610 3.607192 10.417316 8.472681 7.243227 43 H 3.609254 0.985495 11.563261 9.559929 8.431743 44 H 10.579445 10.882847 0.972890 2.552555 6.625423 45 H 7.688041 8.203579 3.354785 0.986725 6.178114 46 H 7.711146 8.315720 6.993125 6.948745 0.971898 47 H 8.440917 9.914974 4.135151 3.870004 5.620391 21 22 23 24 25 21 O 0.000000 22 O 2.893022 0.000000 23 O 4.772401 5.827953 0.000000 24 O 2.641863 3.544352 3.573121 0.000000 25 O 7.231174 9.252060 4.915063 5.832210 0.000000 26 O 4.678968 6.742696 2.622442 3.701494 2.865005 27 O 2.559436 2.558647 3.368142 2.565975 7.383426 28 O 2.455427 4.546001 2.637617 2.627150 5.380834 29 P 3.285062 1.480724 4.732084 3.132005 8.621189 30 P 4.079893 5.843651 1.473992 3.414912 4.348278 31 P 1.587046 3.104874 3.329236 1.487557 6.262363 32 H 12.593680 13.625897 9.128893 10.317067 6.469480 33 H 8.484126 10.392343 5.020252 7.260227 2.493320 34 H 4.400219 6.014730 3.324867 2.495583 3.387285 35 H 5.754618 7.155684 2.806967 3.800052 2.687308 36 H 5.818566 8.060887 5.022866 4.728924 2.051941 37 H 6.580822 7.984372 5.503136 4.516294 3.314512 38 H 7.852453 9.111857 5.107286 5.655572 2.776461 39 H 9.116819 11.048220 6.800944 7.534613 2.071048 40 H 13.669614 14.741696 9.249267 11.764754 7.779798 41 H 12.564721 13.808483 8.115882 10.887648 6.815694 42 H 7.268863 9.191072 7.000628 5.872520 3.554376 43 H 9.964399 11.280201 7.360867 7.801034 3.964011 44 H 5.177822 3.427358 4.968426 4.764350 9.529815 45 H 3.859049 2.962148 4.309359 2.067641 7.412807 46 H 5.615885 7.389844 2.713798 5.499810 5.174616 47 H 0.989034 2.070541 5.384304 2.967564 8.083309 26 27 28 29 30 26 O 0.000000 27 O 4.698004 0.000000 28 O 2.554070 2.550977 0.000000 29 P 6.107869 1.652270 4.081816 0.000000 30 P 1.594514 3.507314 1.654337 5.055988 0.000000 31 P 3.657120 1.635571 1.601035 2.760751 2.915048 32 H 8.601550 11.878403 10.829506 12.646371 9.549017 33 H 3.820410 8.130648 6.203957 9.531628 4.735209 34 H 2.087651 4.504981 3.145187 5.470373 2.901378 35 H 2.079863 5.223500 3.919531 6.303472 2.863263 36 H 2.561030 6.579968 4.494579 7.722793 4.103840 37 H 4.062546 6.844402 5.635958 7.527226 5.252071 38 H 4.191974 7.450767 6.261441 8.300407 5.253597 39 H 4.921565 9.303573 7.408339 10.426279 6.387649 40 H 9.332251 12.502377 11.435519 13.532323 9.835632 41 H 8.158021 11.455227 10.233061 12.621889 8.596722 42 H 4.854383 8.197992 6.513532 9.003255 6.313877 43 H 6.217992 9.733094 8.447872 10.529693 7.436522 44 H 7.059478 2.840707 5.269962 2.165775 5.760423 45 H 5.383764 2.630619 4.162728 2.143701 4.767782 46 H 3.039885 4.941490 3.267564 6.565089 2.143746 47 H 5.557817 2.624025 3.305345 2.829313 4.884517 31 32 33 34 35 31 P 0.000000 32 H 11.247384 0.000000 33 H 7.384558 6.436712 0.000000 34 H 3.285988 8.252346 5.115671 0.000000 35 H 4.411183 6.926319 3.790570 1.784929 0.000000 36 H 5.165600 8.071327 4.327069 2.518174 3.062689 37 H 5.634890 6.787149 5.545075 2.513514 2.940414 38 H 6.587711 4.784105 4.101620 3.476221 2.418431 39 H 8.163667 5.225063 3.382004 5.040278 4.298741 40 H 12.237179 4.484426 6.201343 9.862415 8.126768 41 H 11.186687 5.267900 4.877132 8.993740 7.249224 42 H 6.731084 7.770254 6.031630 3.887547 4.568297 43 H 8.795577 3.234726 5.083860 5.569977 4.676647 44 H 4.385808 12.881620 9.967411 6.704199 7.025613 45 H 2.814881 10.882009 8.601430 4.146828 4.979682 46 H 4.729421 10.234189 4.553268 4.890058 4.400146 47 H 2.126200 13.207375 9.360784 5.076242 6.444633 36 37 38 39 40 36 H 0.000000 37 H 2.779316 0.000000 38 H 3.761126 2.412318 0.000000 39 H 3.507797 3.893644 3.044519 0.000000 40 H 9.776883 9.442456 7.053011 7.212089 0.000000 41 H 8.826093 8.924403 6.604868 6.576784 1.744236 42 H 2.463524 2.301189 4.052185 3.678492 10.514005 43 H 5.131048 3.736044 2.304562 2.780594 6.630574 44 H 9.040084 8.748868 8.989672 11.318087 13.226838 45 H 6.595144 5.778114 6.604593 8.991282 12.274549 46 H 5.422272 7.008258 6.547104 7.125139 9.607895 47 H 6.662019 7.155472 8.486083 9.930823 14.359989 41 42 43 44 45 41 H 0.000000 42 H 9.912386 0.000000 43 H 6.603097 4.545344 0.000000 44 H 12.349481 10.477612 11.232838 0.000000 45 H 11.549565 7.501988 8.730833 3.418410 0.000000 46 H 8.126141 7.828455 8.530463 6.827865 6.672165 47 H 13.303871 7.939490 10.604065 4.849081 3.684910 46 47 46 H 0.000000 47 H 6.425975 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.290057 -0.267864 -2.013627 2 6 0 3.726731 -0.869634 1.462489 3 6 0 -0.106710 0.941213 0.405292 4 6 0 5.246976 -1.490986 0.118622 5 6 0 6.259095 -2.119616 -0.636995 6 6 0 4.851077 -0.223685 -0.318985 7 6 0 0.919380 1.980649 0.828247 8 6 0 1.481404 2.814550 -0.344382 9 6 0 2.687543 1.964763 -0.771368 10 6 0 3.197712 1.477096 0.606800 11 7 0 6.752500 -3.336140 -0.311742 12 7 0 6.767297 -1.480248 -1.709138 13 7 0 5.340510 0.435947 -1.384639 14 7 0 4.530195 -1.882022 1.234115 15 7 0 3.857408 0.166509 0.553067 16 8 0 1.968085 4.065313 0.103746 17 8 0 3.609124 2.679934 -1.530478 18 8 0 -6.398216 -2.212081 -1.659879 19 8 0 -4.801543 -0.553168 -2.649234 20 8 0 -1.686354 -1.457506 3.005950 21 8 0 -5.160682 1.209861 1.135608 22 8 0 -6.774770 0.291321 -1.082629 23 8 0 -1.545037 -1.815258 0.392924 24 8 0 -3.329020 1.057132 -0.762056 25 8 0 2.062569 1.353757 1.441907 26 8 0 -0.596189 0.300888 1.617186 27 8 0 -4.763814 -0.975863 -0.135540 28 8 0 -3.121923 -0.078031 1.598120 29 15 0 -5.791570 -0.765715 -1.412079 30 15 0 -1.672456 -0.871404 1.517894 31 15 0 -4.032780 0.397078 0.370144 32 1 0 6.730777 0.206043 -2.887615 33 1 0 3.003473 -0.804731 2.261832 34 1 0 -0.946271 1.415933 -0.112671 35 1 0 0.330256 0.174940 -0.240681 36 1 0 0.463651 2.632074 1.582713 37 1 0 0.759372 2.933330 -1.164357 38 1 0 2.299782 1.082686 -1.311089 39 1 0 3.900313 2.210588 1.020269 40 1 0 7.391731 -3.784277 -0.950978 41 1 0 6.303594 -3.880753 0.408805 42 1 0 1.207771 4.621154 0.334195 43 1 0 4.348285 2.056192 -1.719655 44 1 0 -5.756640 -2.839439 -2.035802 45 1 0 -4.141510 0.147247 -2.431519 46 1 0 -1.222219 -2.310676 3.041517 47 1 0 -5.973078 1.242674 0.572472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2275721 0.0493183 0.0472485 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3987.6684114632 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67056561 A.U. after 12 cycles Convg = 0.6016D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004178042 RMS 0.000439883 Step number 36 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.39D-01 RLast= 1.81D-01 DXMaxT set to 2.56D-01 Eigenvalues --- 0.00234 0.00267 0.00344 0.00569 0.00686 Eigenvalues --- 0.00757 0.01199 0.01372 0.01565 0.01966 Eigenvalues --- 0.02115 0.02192 0.02240 0.02333 0.02374 Eigenvalues --- 0.02570 0.02670 0.02870 0.02972 0.03169 Eigenvalues --- 0.03212 0.03732 0.04230 0.04286 0.04586 Eigenvalues --- 0.05055 0.05214 0.05290 0.05383 0.05454 Eigenvalues --- 0.05494 0.05586 0.05684 0.05686 0.05820 Eigenvalues --- 0.06004 0.06132 0.06254 0.06598 0.07395 Eigenvalues --- 0.07712 0.09385 0.10334 0.11696 0.12960 Eigenvalues --- 0.13689 0.13789 0.13876 0.14766 0.14889 Eigenvalues --- 0.14982 0.15497 0.15784 0.15902 0.15988 Eigenvalues --- 0.16000 0.16002 0.16010 0.16026 0.16097 Eigenvalues --- 0.16230 0.16419 0.16822 0.17003 0.17539 Eigenvalues --- 0.18105 0.18780 0.19107 0.20131 0.20721 Eigenvalues --- 0.21660 0.22168 0.22281 0.22583 0.23113 Eigenvalues --- 0.23600 0.23704 0.24530 0.24847 0.25008 Eigenvalues --- 0.25099 0.25239 0.25915 0.26728 0.27239 Eigenvalues --- 0.28376 0.28729 0.29731 0.33915 0.34042 Eigenvalues --- 0.34197 0.34253 0.34274 0.34339 0.37791 Eigenvalues --- 0.38933 0.39319 0.39577 0.39963 0.41551 Eigenvalues --- 0.43264 0.43321 0.44021 0.44377 0.47791 Eigenvalues --- 0.49041 0.50293 0.51102 0.51167 0.51706 Eigenvalues --- 0.52460 0.53275 0.54451 0.55282 0.56314 Eigenvalues --- 0.58905 0.61321 0.62230 0.64615 0.72010 Eigenvalues --- 0.76688 0.77078 0.77922 0.78826 0.90451 Eigenvalues --- 0.92029 0.94028 0.96238 0.98300 0.98695 Eigenvalues --- 0.99493 0.99554 0.99804 1.00332 1.02834 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: -0.055 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.95389 0.28074 0.16417 -0.27020 0.05104 DIIS coeff's: 0.08575 -0.51972 0.10209 0.24170 -0.04015 DIIS coeff's: 0.00371 -0.13643 0.03421 0.00442 0.06727 DIIS coeff's: -0.02251 Cosine: 0.961 > 0.000 Length: 1.150 GDIIS step was calculated using 16 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.10184451 RMS(Int)= 0.00127971 Iteration 2 RMS(Cart)= 0.00297375 RMS(Int)= 0.00001320 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00001308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001308 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52853 -0.00002 0.00006 -0.00000 0.00006 2.52858 R2 2.53013 0.00002 0.00008 -0.00017 -0.00009 2.53004 R3 2.05509 0.00001 0.00008 0.00003 0.00011 2.05520 R4 2.48025 -0.00011 0.00010 -0.00006 0.00004 2.48030 R5 2.61692 0.00024 -0.00022 0.00018 -0.00006 2.61687 R6 2.04079 -0.00002 0.00012 -0.00005 0.00007 2.04086 R7 2.87349 0.00024 -0.00086 0.00042 -0.00043 2.87306 R8 2.75037 -0.00011 0.00036 0.00001 0.00037 2.75074 R9 2.06880 0.00023 -0.00033 0.00020 -0.00014 2.06867 R10 2.06611 -0.00009 0.00002 -0.00023 -0.00021 2.06590 R11 2.66613 0.00005 -0.00022 0.00018 -0.00004 2.66609 R12 2.64176 -0.00004 0.00013 0.00003 0.00017 2.64193 R13 2.61234 0.00005 -0.00001 -0.00013 -0.00012 2.61223 R14 2.55579 0.00000 0.00014 0.00001 0.00015 2.55594 R15 2.54696 0.00001 0.00005 -0.00008 -0.00003 2.54694 R16 2.54256 0.00011 0.00016 -0.00025 -0.00009 2.54247 R17 2.60488 0.00018 -0.00008 0.00009 0.00000 2.60488 R18 2.91920 -0.00018 0.00070 -0.00046 0.00023 2.91942 R19 2.72308 0.00008 0.00016 0.00006 0.00022 2.72329 R20 2.07118 -0.00001 -0.00000 0.00010 0.00010 2.07128 R21 2.90258 -0.00005 0.00000 -0.00011 -0.00011 2.90247 R22 2.67387 0.00029 -0.00057 0.00054 -0.00003 2.67384 R23 2.07681 -0.00002 0.00011 -0.00022 -0.00012 2.07669 R24 2.92599 0.00005 -0.00079 -0.00015 -0.00093 2.92506 R25 2.63007 -0.00063 0.00039 -0.00063 -0.00023 2.62983 R26 2.08703 -0.00006 0.00020 0.00001 0.00021 2.08724 R27 2.77457 -0.00012 0.00012 -0.00024 -0.00012 2.77444 R28 2.67326 0.00012 -0.00028 0.00038 0.00011 2.67337 R29 2.07235 -0.00000 0.00024 -0.00011 0.00012 2.07247 R30 1.90672 -0.00001 0.00012 0.00004 0.00016 1.90688 R31 1.90601 -0.00002 0.00014 0.00002 0.00016 1.90617 R32 1.83230 0.00002 -0.00002 -0.00005 -0.00007 1.83223 R33 1.86232 0.00003 -0.00035 0.00011 -0.00024 1.86208 R34 3.00068 0.00005 -0.00101 0.00047 -0.00054 3.00014 R35 1.83850 0.00012 -0.00020 0.00012 -0.00007 1.83842 R36 3.02113 -0.00047 -0.00073 -0.00055 -0.00128 3.01985 R37 1.86464 -0.00085 0.00251 0.00010 0.00261 1.86725 R38 3.02239 -0.00035 -0.00012 -0.00030 -0.00042 3.02197 R39 1.83662 0.00002 0.00003 -0.00005 -0.00002 1.83660 R40 2.99908 0.00034 -0.00181 0.00002 -0.00179 2.99729 R41 1.86900 -0.00145 0.00285 -0.00084 0.00200 1.87101 R42 2.79816 -0.00037 0.00145 -0.00027 0.00118 2.79934 R43 2.78544 0.00000 -0.00018 0.00007 -0.00011 2.78533 R44 2.81108 -0.00010 0.00223 0.00032 0.00254 2.81362 R45 3.01320 -0.00045 -0.00040 -0.00038 -0.00079 3.01241 R46 3.12234 0.00082 -0.00037 0.00187 0.00150 3.12384 R47 3.09078 -0.00084 0.00172 0.00049 0.00221 3.09299 R48 3.12624 -0.00094 0.00274 -0.00017 0.00257 3.12882 R49 3.02552 -0.00255 -0.00077 -0.00335 -0.00412 3.02140 A1 2.24254 -0.00005 0.00009 -0.00002 0.00007 2.24261 A2 2.01883 0.00002 -0.00019 0.00009 -0.00009 2.01873 A3 2.02182 0.00003 0.00008 -0.00007 0.00002 2.02184 A4 1.98789 -0.00004 -0.00001 0.00005 0.00001 1.98790 A5 2.19584 0.00001 -0.00020 -0.00010 -0.00029 2.19555 A6 2.09938 0.00003 0.00021 0.00007 0.00028 2.09966 A7 1.87138 0.00004 0.00014 -0.00051 -0.00037 1.87101 A8 1.93123 0.00015 -0.00037 0.00082 0.00045 1.93168 A9 1.95383 0.00004 0.00003 0.00035 0.00038 1.95421 A10 1.90373 -0.00012 -0.00043 0.00023 -0.00020 1.90353 A11 1.89444 -0.00002 -0.00064 -0.00024 -0.00087 1.89357 A12 1.90802 -0.00010 0.00121 -0.00066 0.00055 1.90857 A13 2.02576 -0.00006 0.00015 -0.00020 -0.00005 2.02571 A14 2.31597 0.00003 -0.00016 0.00005 -0.00011 2.31586 A15 1.94141 0.00003 0.00000 0.00015 0.00016 1.94157 A16 2.13376 -0.00006 0.00020 -0.00011 0.00009 2.13385 A17 2.07735 0.00004 -0.00005 0.00008 0.00003 2.07737 A18 2.07196 0.00002 -0.00015 0.00003 -0.00012 2.07184 A19 2.20106 0.00002 -0.00007 0.00010 0.00004 2.20110 A20 1.83664 -0.00001 -0.00009 -0.00009 -0.00020 1.83644 A21 2.24531 -0.00001 0.00013 0.00001 0.00016 2.24546 A22 1.98600 -0.00002 0.00058 -0.00009 0.00051 1.98650 A23 1.93522 -0.00016 0.00044 -0.00061 -0.00016 1.93506 A24 1.89354 0.00008 -0.00058 0.00057 -0.00002 1.89353 A25 1.84365 0.00012 0.00017 0.00058 0.00072 1.84436 A26 1.93154 -0.00002 -0.00156 0.00005 -0.00151 1.93003 A27 1.87056 -0.00001 0.00100 -0.00055 0.00047 1.87103 A28 1.77017 -0.00002 -0.00001 0.00049 0.00045 1.77062 A29 1.94111 -0.00003 -0.00036 0.00020 -0.00015 1.94096 A30 1.96675 0.00004 0.00005 -0.00019 -0.00012 1.96662 A31 1.88284 0.00006 -0.00039 0.00012 -0.00026 1.88258 A32 1.94797 -0.00004 0.00055 -0.00044 0.00012 1.94809 A33 1.94630 -0.00000 0.00012 -0.00013 -0.00001 1.94629 A34 1.75743 0.00007 -0.00040 -0.00010 -0.00049 1.75694 A35 1.96850 0.00006 -0.00067 -0.00049 -0.00116 1.96734 A36 1.87761 0.00000 0.00068 -0.00026 0.00043 1.87805 A37 2.01434 -0.00011 0.00047 -0.00015 0.00032 2.01465 A38 1.87456 0.00000 0.00019 0.00024 0.00043 1.87499 A39 1.95665 -0.00002 -0.00024 0.00068 0.00044 1.95709 A40 1.97861 -0.00020 0.00078 0.00044 0.00121 1.97983 A41 1.86347 -0.00006 -0.00033 -0.00043 -0.00076 1.86271 A42 1.91349 0.00011 -0.00064 0.00032 -0.00030 1.91320 A43 1.88002 0.00016 -0.00040 -0.00073 -0.00113 1.87889 A44 1.89966 0.00003 -0.00022 0.00013 -0.00007 1.89959 A45 1.92820 -0.00004 0.00082 0.00026 0.00107 1.92928 A46 2.06948 0.00002 -0.00065 0.00015 -0.00047 2.06900 A47 2.08877 -0.00003 -0.00032 0.00008 -0.00022 2.08855 A48 2.08833 0.00001 -0.00052 0.00009 -0.00040 2.08793 A49 2.06731 0.00003 -0.00000 -0.00004 -0.00004 2.06728 A50 1.95234 0.00002 -0.00012 0.00008 -0.00004 1.95230 A51 1.81278 0.00008 -0.00005 -0.00004 -0.00008 1.81270 A52 1.84594 -0.00005 0.00012 -0.00005 0.00012 1.84605 A53 2.21611 0.00012 -0.00046 -0.00041 -0.00077 2.21534 A54 2.21395 -0.00007 -0.00106 0.00105 0.00009 2.21404 A55 1.88841 -0.00008 0.00031 -0.00033 -0.00001 1.88840 A56 1.85055 -0.00063 0.00048 -0.00068 -0.00020 1.85035 A57 1.97765 -0.00030 0.00151 -0.00236 -0.00086 1.97680 A58 1.91544 -0.00054 -0.00289 -0.00085 -0.00375 1.91169 A59 1.93006 -0.00012 0.00004 -0.00038 -0.00034 1.92972 A60 1.90301 -0.00081 -0.00047 -0.00274 -0.00321 1.89980 A61 1.92545 -0.00009 -0.00005 -0.00010 -0.00019 1.92526 A62 2.09279 -0.00132 0.00155 -0.00066 0.00089 2.09368 A63 1.99339 -0.00418 -0.00961 -0.00048 -0.01009 1.98330 A64 2.21878 -0.00153 -0.00062 -0.00121 -0.00183 2.21695 A65 1.80999 -0.00060 -0.00017 0.00011 -0.00006 1.80993 A66 2.01671 0.00058 -0.00155 0.00142 -0.00013 2.01658 A67 1.81559 0.00079 0.00493 -0.00097 0.00397 1.81956 A68 2.08112 0.00025 0.00216 -0.00004 0.00211 2.08323 A69 1.80244 -0.00020 -0.00126 0.00152 0.00026 1.80270 A70 1.90914 -0.00079 -0.00352 -0.00210 -0.00562 1.90352 A71 2.06711 -0.00008 0.00110 0.00006 0.00115 2.06826 A72 1.78989 0.00049 0.00006 0.00161 0.00167 1.79156 A73 1.69412 0.00034 -0.00227 -0.00043 -0.00270 1.69142 A74 2.04874 -0.00005 0.00044 -0.00017 0.00026 2.04900 A75 2.00406 0.00008 -0.00112 -0.00023 -0.00136 2.00270 A76 1.80883 -0.00078 0.00154 -0.00086 0.00068 1.80950 A77 2.06699 0.00030 0.00182 -0.00081 0.00099 2.06799 A78 1.83524 -0.00090 -0.00056 -0.00023 -0.00080 1.83444 A79 1.75826 -0.00044 0.00137 0.00171 0.00308 1.76134 A80 1.92688 -0.00011 -0.00458 -0.00057 -0.00515 1.92173 A81 2.03341 0.00011 -0.00129 0.00073 -0.00057 2.03284 A82 1.81555 0.00105 0.00404 -0.00081 0.00323 1.81878 D1 -0.00055 -0.00005 0.00046 -0.00058 -0.00011 -0.00066 D2 -3.14012 0.00003 -0.00014 0.00012 -0.00002 -3.14014 D3 0.00115 0.00003 -0.00022 0.00032 0.00010 0.00125 D4 3.14072 -0.00005 0.00039 -0.00038 0.00001 3.14073 D5 0.01227 0.00006 0.00207 -0.00187 0.00019 0.01246 D6 3.13988 0.00003 0.00120 -0.00033 0.00086 3.14074 D7 -0.01595 -0.00004 -0.00185 0.00190 0.00005 -0.01590 D8 -3.03526 -0.00011 0.00783 -0.00317 0.00467 -3.03059 D9 3.13877 -0.00002 -0.00103 0.00046 -0.00057 3.13820 D10 0.11947 -0.00008 0.00866 -0.00461 0.00405 0.12351 D11 -3.08280 -0.00000 0.01503 -0.00941 0.00561 -3.07719 D12 1.12510 -0.00003 0.01411 -0.00966 0.00446 1.12956 D13 -0.92463 0.00003 0.01298 -0.00898 0.00399 -0.92063 D14 -1.00851 -0.00004 0.01439 -0.00898 0.00540 -1.00311 D15 -3.08380 -0.00007 0.01346 -0.00923 0.00424 -3.07955 D16 1.14966 -0.00001 0.01233 -0.00855 0.00378 1.15344 D17 1.12452 -0.00003 0.01570 -0.00900 0.00669 1.13122 D18 -0.95076 -0.00006 0.01478 -0.00925 0.00554 -0.94522 D19 -3.00049 0.00000 0.01365 -0.00857 0.00508 -2.99542 D20 -3.11834 0.00012 -0.02293 -0.00072 -0.02365 3.14120 D21 1.07290 -0.00001 -0.02233 -0.00153 -0.02386 1.04903 D22 -1.00457 0.00019 -0.02317 -0.00073 -0.02390 -1.02847 D23 3.12100 0.00004 -0.00093 0.00070 -0.00023 3.12077 D24 -0.00357 0.00002 -0.00033 0.00044 0.00012 -0.00346 D25 -0.03201 0.00002 -0.00276 0.00131 -0.00146 -0.03347 D26 3.12660 0.00000 -0.00217 0.00106 -0.00111 3.12549 D27 0.00460 -0.00004 0.00061 -0.00074 -0.00013 0.00447 D28 3.12724 0.00001 -0.00100 0.00044 -0.00056 3.12668 D29 -3.12799 -0.00003 0.00207 -0.00123 0.00084 -3.12715 D30 -0.00535 0.00003 0.00046 -0.00005 0.00041 -0.00494 D31 -3.13456 -0.00003 0.00025 0.00056 0.00081 -3.13374 D32 -0.00397 -0.00005 -0.00152 0.00115 -0.00037 -0.00434 D33 3.01178 -0.00001 -0.00230 0.00005 -0.00226 3.00952 D34 0.15841 -0.00001 0.00317 -0.00119 0.00198 0.16039 D35 -0.14678 0.00000 -0.00289 0.00030 -0.00260 -0.14938 D36 -3.00015 0.00000 0.00258 -0.00094 0.00164 -2.99851 D37 0.00179 0.00002 -0.00014 0.00014 -0.00001 0.00178 D38 -3.12339 0.00001 0.00043 -0.00011 0.00032 -3.12307 D39 -0.00329 0.00002 -0.00035 0.00038 0.00003 -0.00326 D40 -3.12146 -0.00005 0.00165 -0.00108 0.00056 -3.12090 D41 0.01200 0.00001 0.00075 -0.00103 -0.00027 0.01172 D42 3.03150 0.00009 -0.00886 0.00390 -0.00496 3.02653 D43 3.13398 0.00007 -0.00092 0.00020 -0.00072 3.13327 D44 -0.12970 0.00015 -0.01053 0.00512 -0.00541 -0.13511 D45 -1.56465 0.00009 -0.00366 -0.00274 -0.00640 -1.57105 D46 2.72043 0.00005 -0.00307 -0.00321 -0.00627 2.71415 D47 0.52020 0.00005 -0.00299 -0.00305 -0.00604 0.51416 D48 0.56219 -0.00003 -0.00264 -0.00315 -0.00579 0.55640 D49 -1.43592 -0.00008 -0.00205 -0.00363 -0.00567 -1.44159 D50 2.64704 -0.00008 -0.00198 -0.00346 -0.00544 2.64160 D51 2.58113 0.00001 -0.00212 -0.00346 -0.00559 2.57554 D52 0.58302 -0.00003 -0.00153 -0.00393 -0.00547 0.57755 D53 -1.61720 -0.00004 -0.00146 -0.00377 -0.00524 -1.62244 D54 1.93623 0.00002 0.00644 0.00485 0.01128 1.94751 D55 -0.22299 0.00005 0.00536 0.00495 0.01029 -0.21270 D56 -2.28323 0.00002 0.00659 0.00487 0.01145 -2.27177 D57 -0.65720 -0.00000 -0.00079 0.00044 -0.00034 -0.65754 D58 -2.81398 0.00005 -0.00075 0.00092 0.00017 -2.81380 D59 1.30246 0.00003 -0.00050 0.00057 0.00008 1.30254 D60 1.38388 -0.00002 -0.00135 0.00094 -0.00040 1.38348 D61 -0.77290 0.00003 -0.00131 0.00143 0.00011 -0.77278 D62 -2.93964 0.00001 -0.00105 0.00107 0.00002 -2.93963 D63 -2.75537 -0.00001 -0.00110 0.00058 -0.00051 -2.75588 D64 1.37103 0.00004 -0.00106 0.00106 -0.00000 1.37103 D65 -0.79572 0.00002 -0.00081 0.00071 -0.00010 -0.79581 D66 -1.26185 -0.00005 -0.00317 -0.00269 -0.00588 -1.26772 D67 3.09460 -0.00004 -0.00277 -0.00343 -0.00620 3.08841 D68 0.94965 -0.00002 -0.00328 -0.00289 -0.00616 0.94349 D69 2.62258 0.00007 0.00382 0.00142 0.00524 2.62782 D70 0.55521 0.00003 0.00408 0.00236 0.00643 0.56165 D71 -1.53394 0.00006 0.00365 0.00213 0.00576 -1.52818 D72 -1.53582 0.00014 0.00297 0.00069 0.00366 -1.53216 D73 2.68000 0.00009 0.00323 0.00162 0.00485 2.68485 D74 0.59085 0.00012 0.00280 0.00139 0.00418 0.59503 D75 0.66058 0.00004 0.00314 0.00167 0.00482 0.66540 D76 -1.40679 -0.00000 0.00340 0.00261 0.00601 -1.40077 D77 2.78725 0.00003 0.00297 0.00237 0.00534 2.79259 D78 3.10647 0.00004 -0.00808 0.00100 -0.00708 3.09939 D79 1.09958 -0.00002 -0.00741 0.00158 -0.00583 1.09375 D80 -1.05410 0.00007 -0.00785 0.00081 -0.00704 -1.06114 D81 -2.41990 0.00004 -0.00096 0.00155 0.00059 -2.41931 D82 0.86894 -0.00005 0.01062 -0.00445 0.00617 0.87510 D83 -0.36212 -0.00005 -0.00117 0.00079 -0.00039 -0.36250 D84 2.92672 -0.00013 0.01040 -0.00521 0.00519 2.93191 D85 1.72892 0.00001 -0.00054 0.00075 0.00020 1.72912 D86 -1.26544 -0.00008 0.01103 -0.00525 0.00578 -1.25966 D87 -0.21270 -0.00005 -0.00589 -0.00466 -0.01058 -0.22327 D88 -2.34340 0.00013 -0.00642 -0.00453 -0.01096 -2.35436 D89 1.86693 0.00002 -0.00639 -0.00439 -0.01080 1.85614 D90 0.64044 -0.00019 -0.02663 -0.01070 -0.03733 0.60311 D91 2.95063 0.00007 -0.02505 -0.00958 -0.03463 2.91600 D92 -1.23976 -0.00004 -0.02687 -0.01206 -0.03893 -1.27869 D93 -2.78387 0.00055 0.04210 0.00265 0.04476 -2.73911 D94 1.22717 0.00011 0.04272 0.00061 0.04332 1.27049 D95 -0.89385 0.00115 0.04698 0.00215 0.04912 -0.84472 D96 0.44541 -0.00015 -0.01494 -0.00894 -0.02388 0.42153 D97 -1.84150 -0.00047 -0.01644 -0.01021 -0.02665 -1.86815 D98 2.59644 0.00015 -0.01745 -0.00950 -0.02695 2.56949 D99 1.30951 0.00006 0.04401 -0.00509 0.03891 1.34842 D100 -0.85239 0.00076 0.04932 -0.00359 0.04573 -0.80666 D101 -2.73511 0.00004 0.04465 -0.00324 0.04142 -2.69369 D102 2.94914 0.00011 -0.01302 -0.00971 -0.02273 2.92641 D103 0.65117 -0.00018 -0.01490 -0.01109 -0.02599 0.62518 D104 -1.57850 0.00040 -0.01500 -0.00994 -0.02493 -1.60343 D105 -3.10421 0.00001 -0.00735 -0.00267 -0.01001 -3.11421 D106 1.29317 0.00046 -0.00836 -0.00298 -0.01134 1.28182 D107 -0.94005 0.00074 -0.00815 -0.00268 -0.01084 -0.95089 D108 1.29259 0.00035 -0.00525 -0.00115 -0.00638 1.28621 D109 -0.95584 0.00067 -0.00413 0.00039 -0.00375 -0.95960 D110 3.13330 -0.00007 -0.00251 0.00035 -0.00216 3.13114 D111 -2.79117 -0.00050 -0.05088 -0.02062 -0.07151 -2.86268 D112 -0.59424 -0.00034 -0.05162 -0.02095 -0.07256 -0.66679 D113 1.66292 -0.00096 -0.05061 -0.02202 -0.07262 1.59030 D114 -3.03870 -0.00020 0.03822 0.01523 0.05347 -2.98523 D115 -0.77848 -0.00009 0.04084 0.01603 0.05686 -0.72162 D116 1.34629 0.00061 0.03724 0.01515 0.05238 1.39867 Item Value Threshold Converged? Maximum Force 0.004178 0.002500 NO RMS Force 0.000440 0.001667 YES Maximum Displacement 0.384456 0.010000 NO RMS Displacement 0.102844 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360663 0.000000 3 C 6.967327 4.383444 0.000000 4 C 2.670279 2.121974 5.909525 0.000000 5 C 2.307597 3.518837 7.164956 1.410833 0.000000 6 C 2.223495 2.203494 5.163241 1.398048 2.382913 7 C 6.486091 4.054116 1.520356 5.599963 6.897793 8 C 5.955912 4.678674 2.568116 5.742713 6.879655 9 C 4.422301 3.755447 3.204950 4.394996 5.432039 10 C 4.413242 2.552700 3.359252 3.639334 4.883956 11 N 3.539030 4.287986 8.141827 2.420109 1.352548 12 N 1.338069 4.435788 7.613661 2.377421 1.347782 13 N 1.338838 3.523532 5.775001 2.445796 2.816708 14 N 4.031110 1.312516 5.511127 1.382332 2.558491 15 N 3.562850 1.384787 4.055200 2.206016 3.522772 16 O 6.473422 5.411276 3.761206 6.449674 7.561784 17 O 4.015464 4.643238 4.540150 4.774902 5.555606 18 O 12.983855 10.822640 7.297653 11.994126 12.925094 19 O 11.210467 9.544291 5.713385 10.593380 11.516312 20 O 9.526960 5.683126 3.873661 7.542031 8.800847 21 O 11.992555 9.124955 5.080530 10.826848 12.072800 22 O 13.178314 10.905500 6.798568 12.301715 13.385002 23 O 8.442076 5.558531 3.101983 6.923320 8.004794 24 O 9.816779 7.629584 3.352082 9.015825 10.150287 25 O 5.696173 2.774986 2.439141 4.469268 5.829897 26 O 7.831346 4.502204 1.455630 6.320878 7.642307 27 O 11.342208 8.734321 5.043169 10.159238 11.248380 28 O 10.146447 6.934480 3.415925 8.676835 9.929474 29 P 12.207992 10.026391 6.152871 11.300242 12.315899 30 P 8.789203 5.450142 2.641502 7.151342 8.384196 31 P 10.668600 7.959833 3.929473 9.530977 10.720177 32 H 1.087566 5.394882 7.646618 3.757559 3.270550 33 H 5.419359 1.079974 4.029246 3.177559 4.552977 34 H 7.690763 5.448331 1.094692 6.867277 8.068488 35 H 6.264944 3.955714 1.093228 5.232001 6.401822 36 H 7.437376 4.788866 2.137731 6.484749 7.818988 37 H 6.456064 5.494713 2.678894 6.438560 7.496728 38 H 4.284994 3.681492 2.966421 4.175836 5.149198 39 H 4.586176 3.116158 4.249302 4.037994 5.198710 40 H 3.834815 5.267804 8.993574 3.316986 2.037641 41 H 4.349831 4.100900 8.047192 2.629115 2.048743 42 H 7.430586 6.147990 3.906738 7.329957 8.479073 43 H 3.043851 4.363418 5.066740 4.092959 4.717270 44 H 12.489089 10.485246 7.202606 11.527659 12.386442 45 H 10.494921 8.840449 4.872465 9.925426 10.889988 46 H 9.330042 5.447554 4.336436 7.204045 8.397693 47 H 12.662825 9.968868 5.841873 11.598541 12.807733 6 7 8 9 10 6 C 0.000000 7 C 4.656976 0.000000 8 C 4.540629 1.544891 0.000000 9 C 3.114006 2.384900 1.535919 0.000000 10 C 2.546245 2.343788 2.373805 1.547876 0.000000 11 N 3.647450 7.982860 8.105978 6.700537 6.053423 12 N 2.680158 7.261606 6.951825 5.427049 5.181893 13 N 1.345418 5.185688 4.655196 3.127876 3.105551 14 N 2.294743 5.308725 5.820543 4.715044 3.667291 15 N 1.378446 3.467426 3.670367 2.521731 1.468173 16 O 5.182988 2.443425 1.414935 2.386291 2.907921 17 O 3.382488 3.644931 2.438613 1.391648 2.486496 18 O 11.627827 8.726911 9.337888 10.009792 10.536906 19 O 10.004527 7.030807 7.335175 8.042476 8.818291 20 O 7.462133 4.834097 6.286749 6.721875 6.191438 21 O 10.221268 6.051936 6.911192 8.065523 8.317149 22 O 11.702781 7.985514 8.527237 9.541663 10.116946 23 O 6.725329 4.549193 5.579583 5.821712 5.823966 24 O 8.291459 4.506981 5.020994 6.016539 6.603466 25 O 3.655456 1.441105 2.380431 2.378574 1.414685 26 O 5.828137 2.395675 3.805584 4.394126 4.106378 27 O 9.737466 6.430253 7.246837 8.026531 8.370691 28 O 8.252318 4.597866 5.777012 6.619483 6.596905 29 P 10.790839 7.493786 8.057353 8.879668 9.451604 30 P 6.860774 3.914774 5.196297 5.698859 5.504912 31 P 8.964889 5.147276 5.994303 6.965416 7.278824 32 H 3.211780 7.129645 6.395189 4.896905 5.129797 33 H 3.226920 3.764025 4.712376 4.118016 2.825095 34 H 6.045984 2.164528 2.809744 3.736232 4.209714 35 H 4.565064 2.179489 2.885246 3.016513 3.270218 36 H 5.570694 1.096073 2.186013 3.304865 3.120773 37 H 5.242850 2.214394 1.098936 2.193252 3.346338 38 H 3.043076 2.700686 2.145963 1.104521 2.154080 39 H 2.934373 2.991840 2.837972 2.176830 1.096704 40 H 4.419355 8.856819 8.885218 7.435257 6.906017 41 H 4.001865 7.978228 8.290687 6.978054 6.195835 42 H 6.096663 2.704412 1.949094 3.235094 3.731645 43 H 2.720159 4.271888 3.267775 1.914260 2.656314 44 H 11.219982 8.675045 9.252420 9.784564 10.325879 45 H 9.257330 6.126904 6.382683 7.149261 7.953845 46 H 7.297458 5.301573 6.726627 6.957223 6.345881 47 H 10.973845 6.850345 7.588503 8.748984 9.114862 11 12 13 14 15 11 N 0.000000 12 N 2.323179 0.000000 13 N 4.168251 2.411007 0.000000 14 N 3.072888 3.718595 3.589985 0.000000 15 N 4.625809 4.036866 2.455025 2.261188 0.000000 16 O 8.820831 7.552124 5.170602 6.572342 4.354341 17 O 6.897119 5.227637 2.839227 5.412623 3.273073 18 O 13.545180 13.386017 12.135966 11.513109 10.848133 19 O 12.321473 11.792606 10.319382 10.324669 9.288080 20 O 9.299598 9.712746 8.522274 6.509562 6.294693 21 O 12.896212 12.598521 10.829800 10.193607 9.075362 22 O 14.186351 13.782607 12.148591 11.831623 10.761561 23 O 8.604674 8.699035 7.545707 6.253054 5.836321 24 O 11.073076 10.501200 8.714095 8.643300 7.329280 25 O 6.859429 6.331944 4.425130 4.072752 2.327344 26 O 8.456604 8.303640 6.675656 5.611865 4.598791 27 O 11.941281 11.790718 10.356921 9.572799 8.787415 28 O 10.651044 10.594009 9.039185 7.925553 7.096567 29 P 13.057294 12.730478 11.257924 10.850108 9.933764 30 P 9.044527 9.123516 7.750535 6.354942 5.750525 31 P 11.528304 11.231532 9.566570 8.955856 7.902655 32 H 4.379793 2.057614 2.060268 5.117723 4.482906 33 H 5.204350 5.512747 4.505492 2.132416 2.143161 34 H 9.077123 8.417835 6.506097 6.552459 5.019347 35 H 7.352383 6.840195 5.173077 4.925987 3.632536 36 H 8.878082 8.217379 6.117262 6.087964 4.319324 37 H 8.725270 7.485241 5.229627 6.574877 4.496892 38 H 6.364661 5.180080 3.122141 4.505019 2.599271 39 H 6.374246 5.408931 3.315738 4.144483 2.097169 40 H 1.009076 2.504343 4.712069 4.071841 5.509926 41 H 1.008703 3.234593 4.772695 2.796601 4.731280 42 H 9.720456 8.502311 6.125968 7.360058 5.188922 43 H 6.068758 4.285139 1.929022 4.923163 2.992323 44 H 12.962694 12.836695 11.715206 11.088021 10.526650 45 H 11.761320 11.140420 9.548519 9.685347 8.508741 46 H 8.775136 9.386103 8.422887 6.107749 6.221594 47 H 13.637620 13.288524 11.523209 11.013306 9.875760 16 17 18 19 20 16 O 0.000000 17 O 2.696910 0.000000 18 O 10.466142 11.092647 0.000000 19 O 8.440561 8.986140 2.505214 0.000000 20 O 7.231164 8.113303 6.776756 6.558701 0.000000 21 O 7.623779 9.230065 4.585504 4.164402 4.769545 22 O 9.400728 10.577411 2.596712 2.658842 6.790170 23 O 6.851824 7.132686 5.356798 4.685083 2.641847 24 O 5.998491 7.096251 4.557897 2.852816 4.799660 25 O 3.029362 3.603802 9.684154 8.141125 4.943351 26 O 4.797260 5.771418 7.122868 5.998468 2.492972 27 O 8.320609 9.224017 2.558402 2.549633 4.484950 28 O 6.717481 7.937995 5.099121 4.582159 2.436361 29 P 9.100404 9.947421 1.587607 1.598037 6.128991 30 P 6.289144 7.072024 5.902117 5.232465 1.599160 31 P 6.935566 8.165362 4.064418 3.240657 3.993375 32 H 6.818321 4.210269 13.530984 11.644996 10.435791 33 H 5.426401 5.184243 10.410528 9.275247 4.812508 34 H 3.940642 4.936335 6.631508 4.874621 4.304509 35 H 4.238045 4.332933 7.298013 5.703688 4.149632 36 H 2.547310 4.422653 8.900584 7.297253 4.837382 37 H 2.085706 2.883205 8.695814 6.547114 6.529361 38 H 3.317903 2.077227 9.315646 7.381325 6.407389 39 H 2.824868 2.610565 11.509533 9.756003 6.978502 40 H 9.596926 7.512660 14.191208 12.955839 10.212885 41 H 9.055473 7.353160 13.275362 12.212414 8.784611 42 H 0.969575 3.603725 10.232878 8.222161 7.245023 43 H 3.605513 0.985369 11.561176 9.513740 8.439678 44 H 10.457675 10.849698 0.972851 2.539239 6.765965 45 H 7.463731 8.086657 3.346631 0.988104 6.154728 46 H 7.732619 8.338107 7.110164 7.002318 0.971889 47 H 8.307877 9.862258 4.103329 3.839985 5.625718 21 22 23 24 25 21 O 0.000000 22 O 2.866729 0.000000 23 O 4.788602 5.868857 0.000000 24 O 2.642964 3.538670 3.578238 0.000000 25 O 7.153601 9.166788 4.943999 5.732278 0.000000 26 O 4.635714 6.691115 2.622239 3.624292 2.867046 27 O 2.558838 2.554728 3.416602 2.563444 7.372597 28 O 2.456144 4.532239 2.637600 2.625939 5.380593 29 P 3.270376 1.481347 4.787144 3.117944 8.572097 30 P 4.077755 5.850845 1.473934 3.391579 4.358793 31 P 1.586098 3.093641 3.347184 1.488903 6.207765 32 H 12.618638 13.687134 9.223420 10.344032 6.470365 33 H 8.459269 10.410231 5.104406 7.225842 2.490431 34 H 4.373625 5.920264 3.288251 2.397599 3.387169 35 H 5.763477 7.155366 2.818187 3.785927 2.684999 36 H 5.692711 7.890331 5.014342 4.567345 2.052421 37 H 6.519025 7.844105 5.486123 4.408996 3.313997 38 H 7.846223 9.092430 5.142298 5.631578 2.772718 39 H 9.023421 10.944585 6.843005 7.429430 2.071902 40 H 13.744127 14.919828 9.390205 11.843491 7.778764 41 H 12.632068 13.980063 8.259220 10.957037 6.814392 42 H 7.121342 8.952272 6.982741 5.690641 3.562163 43 H 9.929294 11.231163 7.405873 7.755189 3.961413 44 H 5.187579 3.424727 5.068915 4.749740 9.555523 45 H 3.824881 2.978287 4.307542 2.018413 7.289510 46 H 5.622848 7.431649 2.710183 5.483607 5.205951 47 H 0.990094 2.031149 5.398427 2.982249 8.007823 26 27 28 29 30 26 O 0.000000 27 O 4.691847 0.000000 28 O 2.555507 2.553410 0.000000 29 P 6.077482 1.653063 4.078764 0.000000 30 P 1.594098 3.540008 1.655698 5.081143 0.000000 31 P 3.616308 1.636738 1.598854 2.753351 2.912999 32 H 8.626376 11.977219 10.893233 12.736254 9.604236 33 H 3.836301 8.209265 6.229223 9.596393 4.777293 34 H 2.087619 4.442953 3.165080 5.367490 2.891658 35 H 2.079314 5.249243 3.954119 6.310618 2.873366 36 H 2.558724 6.498762 4.473002 7.584785 4.095156 37 H 4.060996 6.768483 5.645725 7.389954 5.246999 38 H 4.200592 7.473115 6.299365 8.293973 5.276229 39 H 4.924376 9.289338 7.407633 10.366609 6.403009 40 H 9.366233 12.696972 11.519784 13.753739 9.915128 41 H 8.191540 11.649890 10.311885 12.841411 8.676103 42 H 4.851823 8.073903 6.490606 8.796220 6.301836 43 H 6.225782 9.745210 8.476581 10.504789 7.460275 44 H 7.088752 2.863537 5.303517 2.164925 5.841658 45 H 5.281019 2.606614 4.119474 2.141475 4.726091 46 H 3.052716 5.004846 3.259346 6.633827 2.143306 47 H 5.514541 2.601285 3.297459 2.796861 4.879815 31 32 33 34 35 31 P 0.000000 32 H 11.299045 0.000000 33 H 7.389424 6.436826 0.000000 34 H 3.240466 8.273724 5.123799 0.000000 35 H 4.423926 6.957542 3.796367 1.785127 0.000000 36 H 5.057171 8.072869 4.327685 2.519773 3.062387 37 H 5.573467 6.797248 5.544863 2.510573 2.942468 38 H 6.593649 4.798560 4.099717 3.481905 2.430291 39 H 8.103675 5.222642 3.382801 5.038585 4.305197 40 H 12.342061 4.484076 6.201024 9.891076 8.160355 41 H 11.285419 5.267841 4.876979 9.020985 7.279579 42 H 6.604845 7.767366 6.035642 3.882271 4.569898 43 H 8.782804 3.237407 5.079886 5.574251 4.690114 44 H 4.398551 13.029419 10.141305 6.610804 7.058284 45 H 2.776266 10.924269 8.581424 3.974608 4.928113 46 H 4.736618 10.278813 4.610528 4.885933 4.393680 47 H 2.123859 13.246248 9.344530 5.042024 6.455992 36 37 38 39 40 36 H 0.000000 37 H 2.780192 0.000000 38 H 3.761480 2.412834 0.000000 39 H 3.497733 3.889876 3.045056 0.000000 40 H 9.780655 9.453274 7.065630 7.208585 0.000000 41 H 8.830195 8.933960 6.615442 6.573805 1.744178 42 H 2.465337 2.299058 4.051992 3.674364 10.514008 43 H 5.126601 3.736669 2.307236 2.778470 6.629901 44 H 8.964276 8.618048 9.009614 11.338282 13.566657 45 H 6.387990 5.582982 6.545664 8.862265 12.422170 46 H 5.446302 7.012453 6.561684 7.165016 9.669625 47 H 6.532463 7.086625 8.484133 9.838963 14.457671 41 42 43 44 45 41 H 0.000000 42 H 9.913910 0.000000 43 H 6.601571 4.540736 0.000000 44 H 12.700035 10.311698 11.247786 0.000000 45 H 11.686381 7.237618 8.655545 3.395264 0.000000 46 H 8.192039 7.849343 8.556452 6.986819 6.658398 47 H 13.392789 7.778653 10.573157 4.826636 3.666224 46 47 46 H 0.000000 47 H 6.431162 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.351695 0.084398 1.994247 2 6 0 -3.772924 -1.017553 -1.345068 3 6 0 0.130220 0.773425 -0.466175 4 6 0 -5.335466 -1.417167 0.033896 5 6 0 -6.382563 -1.912973 0.839014 6 6 0 -4.891401 -0.125159 0.330649 7 6 0 -0.863031 1.785791 -1.013943 8 6 0 -1.403179 2.768002 0.049161 9 6 0 -2.640908 2.014965 0.559074 10 6 0 -3.159000 1.389861 -0.758783 11 7 0 -6.923557 -3.137557 0.646393 12 7 0 -6.876277 -1.134474 1.822225 13 7 0 -5.365406 0.671932 1.305388 14 7 0 -4.621670 -1.963234 -1.016412 15 7 0 -3.870973 0.120915 -0.562820 16 8 0 -1.843315 3.974300 -0.545117 17 8 0 -3.540509 2.845362 1.220769 18 8 0 6.490769 -1.826517 1.991356 19 8 0 4.837954 -0.066700 2.660196 20 8 0 1.652338 -1.958757 -2.751692 21 8 0 5.127276 0.995189 -1.356137 22 8 0 6.776938 0.531446 0.942056 23 8 0 1.565520 -1.953526 -0.111277 24 8 0 3.305800 1.100969 0.556006 25 8 0 -2.022292 1.124972 -1.558198 26 8 0 0.608836 -0.013393 -1.593430 27 8 0 4.810483 -0.954650 0.270338 28 8 0 3.131806 -0.419590 -1.577812 29 15 0 5.832506 -0.476006 1.478223 30 15 0 1.674931 -1.174925 -1.357989 31 15 0 4.029274 0.285505 -0.458113 32 1 0 -6.782665 0.673155 2.800739 33 1 0 -3.037823 -1.074846 -2.134175 34 1 0 0.979836 1.280141 0.002590 35 1 0 -0.332332 0.096941 0.257401 36 1 0 -0.385491 2.331750 -1.835686 37 1 0 -0.682480 2.956284 0.857123 38 1 0 -2.288034 1.188321 1.201028 39 1 0 -3.828139 2.097052 -1.263652 40 1 0 -7.587549 -3.483229 1.323046 41 1 0 -6.488480 -3.779742 0.001576 42 1 0 -1.062567 4.476235 -0.825419 43 1 0 -4.305526 2.275504 1.467676 44 1 0 5.881455 -2.376938 2.513094 45 1 0 4.129379 0.523956 2.306082 46 1 0 1.200314 -2.813708 -2.655251 47 1 0 5.951451 1.113055 -0.820292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2344948 0.0487462 0.0468744 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3987.5784912945 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67075844 A.U. after 15 cycles Convg = 0.9746D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001689570 RMS 0.000275452 Step number 37 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 2.20D-01 DXMaxT set to 3.62D-01 Eigenvalues --- 0.00083 0.00267 0.00443 0.00583 0.00656 Eigenvalues --- 0.00774 0.01165 0.01361 0.01397 0.01933 Eigenvalues --- 0.02114 0.02193 0.02240 0.02333 0.02376 Eigenvalues --- 0.02571 0.02695 0.02872 0.02971 0.03179 Eigenvalues --- 0.03359 0.03788 0.04237 0.04265 0.04613 Eigenvalues --- 0.05045 0.05175 0.05275 0.05428 0.05461 Eigenvalues --- 0.05498 0.05591 0.05666 0.05833 0.05945 Eigenvalues --- 0.06088 0.06161 0.06329 0.06678 0.07396 Eigenvalues --- 0.07711 0.09375 0.10341 0.11756 0.13043 Eigenvalues --- 0.13660 0.13810 0.14305 0.14804 0.14909 Eigenvalues --- 0.15396 0.15553 0.15775 0.15917 0.15989 Eigenvalues --- 0.16001 0.16007 0.16014 0.16040 0.16187 Eigenvalues --- 0.16404 0.16468 0.16698 0.17076 0.17546 Eigenvalues --- 0.18167 0.18914 0.19291 0.20451 0.20758 Eigenvalues --- 0.21838 0.22102 0.22367 0.22532 0.23312 Eigenvalues --- 0.23614 0.23707 0.24529 0.24895 0.25017 Eigenvalues --- 0.25078 0.25231 0.26142 0.26414 0.26801 Eigenvalues --- 0.28115 0.28646 0.29904 0.33911 0.34047 Eigenvalues --- 0.34212 0.34251 0.34271 0.34336 0.37579 Eigenvalues --- 0.38886 0.39261 0.39770 0.40043 0.41444 Eigenvalues --- 0.43307 0.44019 0.44183 0.44490 0.47434 Eigenvalues --- 0.49881 0.50286 0.51109 0.51232 0.51719 Eigenvalues --- 0.52523 0.53326 0.54337 0.55286 0.56484 Eigenvalues --- 0.59476 0.61321 0.62223 0.64614 0.71384 Eigenvalues --- 0.76708 0.77043 0.78243 0.79674 0.83406 Eigenvalues --- 0.91890 0.93985 0.95912 0.98353 0.98663 Eigenvalues --- 0.99526 0.99679 1.00264 1.00448 1.03547 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.472 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.02654 -0.07399 -0.56277 -0.38978 Cosine: 0.869 > 0.500 Length: 0.971 GDIIS step was calculated using 4 of the last 17 vectors. Maximum step size ( 0.362) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.19954523 RMS(Int)= 0.00447717 Iteration 2 RMS(Cart)= 0.01571423 RMS(Int)= 0.00003775 Iteration 3 RMS(Cart)= 0.00011515 RMS(Int)= 0.00002768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002768 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52858 -0.00002 0.00006 0.00012 0.00018 2.52877 R2 2.53004 0.00005 -0.00026 -0.00016 -0.00041 2.52962 R3 2.05520 -0.00003 0.00011 0.00011 0.00022 2.05542 R4 2.48030 -0.00002 0.00030 0.00032 0.00063 2.48092 R5 2.61687 0.00030 -0.00060 -0.00050 -0.00110 2.61577 R6 2.04086 -0.00006 0.00000 0.00006 0.00007 2.04092 R7 2.87306 0.00033 -0.00082 0.00043 -0.00040 2.87266 R8 2.75074 0.00063 -0.00050 0.00053 0.00003 2.75077 R9 2.06867 -0.00006 0.00004 -0.00044 -0.00040 2.06827 R10 2.06590 0.00008 -0.00011 0.00002 -0.00009 2.06581 R11 2.66609 0.00011 0.00007 0.00019 0.00026 2.66635 R12 2.64193 -0.00016 0.00034 0.00023 0.00056 2.64249 R13 2.61223 0.00010 -0.00053 -0.00043 -0.00096 2.61127 R14 2.55594 0.00001 -0.00013 -0.00009 -0.00021 2.55573 R15 2.54694 0.00004 0.00000 -0.00002 -0.00002 2.54692 R16 2.54247 0.00022 -0.00022 0.00013 -0.00009 2.54239 R17 2.60488 0.00013 -0.00025 0.00005 -0.00020 2.60469 R18 2.91942 0.00003 0.00030 0.00048 0.00080 2.92022 R19 2.72329 0.00021 0.00009 0.00028 0.00036 2.72365 R20 2.07128 -0.00004 0.00021 0.00012 0.00033 2.07160 R21 2.90247 -0.00003 0.00053 -0.00049 0.00005 2.90252 R22 2.67384 0.00029 0.00011 -0.00003 0.00008 2.67392 R23 2.07669 -0.00001 -0.00029 -0.00018 -0.00047 2.07622 R24 2.92506 0.00000 -0.00177 -0.00135 -0.00313 2.92194 R25 2.62983 -0.00057 0.00027 -0.00015 0.00012 2.62995 R26 2.08724 -0.00017 0.00043 -0.00029 0.00013 2.08738 R27 2.77444 -0.00012 -0.00049 0.00032 -0.00016 2.77428 R28 2.67337 -0.00010 0.00087 0.00002 0.00087 2.67424 R29 2.07247 0.00001 0.00013 -0.00008 0.00005 2.07252 R30 1.90688 -0.00008 0.00008 0.00004 0.00011 1.90699 R31 1.90617 -0.00008 0.00010 0.00003 0.00013 1.90630 R32 1.83223 0.00005 -0.00017 -0.00009 -0.00027 1.83197 R33 1.86208 0.00019 -0.00022 -0.00023 -0.00045 1.86163 R34 3.00014 0.00026 0.00073 0.00083 0.00156 3.00171 R35 1.83842 0.00010 -0.00024 -0.00014 -0.00038 1.83804 R36 3.01985 -0.00038 -0.00126 -0.00171 -0.00297 3.01689 R37 1.86725 -0.00079 0.00266 0.00234 0.00500 1.87225 R38 3.02197 -0.00030 -0.00016 -0.00054 -0.00070 3.02127 R39 1.83660 0.00003 -0.00023 -0.00018 -0.00042 1.83618 R40 2.99729 0.00045 -0.00054 -0.00063 -0.00117 2.99612 R41 1.87101 -0.00125 0.00062 0.00071 0.00132 1.87233 R42 2.79934 -0.00043 0.00016 0.00051 0.00066 2.80000 R43 2.78533 0.00008 -0.00024 -0.00008 -0.00032 2.78502 R44 2.81362 -0.00058 0.00197 0.00222 0.00419 2.81781 R45 3.01241 -0.00008 -0.00059 -0.00109 -0.00168 3.01073 R46 3.12384 0.00165 0.00289 0.00327 0.00616 3.13000 R47 3.09299 -0.00051 0.00141 0.00236 0.00377 3.09675 R48 3.12882 -0.00025 0.00032 0.00187 0.00219 3.13101 R49 3.02140 -0.00169 -0.00593 -0.00798 -0.01391 3.00749 A1 2.24261 -0.00006 0.00015 0.00021 0.00037 2.24298 A2 2.01873 0.00003 -0.00009 -0.00022 -0.00030 2.01843 A3 2.02184 0.00003 -0.00006 0.00000 -0.00006 2.02177 A4 1.98790 -0.00013 -0.00001 -0.00007 -0.00009 1.98781 A5 2.19555 0.00009 -0.00029 -0.00029 -0.00058 2.19497 A6 2.09966 0.00004 0.00030 0.00036 0.00066 2.10033 A7 1.87101 -0.00005 0.00003 -0.00069 -0.00066 1.87035 A8 1.93168 -0.00018 -0.00029 -0.00147 -0.00175 1.92993 A9 1.95421 -0.00010 -0.00070 -0.00014 -0.00084 1.95337 A10 1.90353 0.00036 0.00029 0.00297 0.00326 1.90679 A11 1.89357 -0.00012 -0.00004 -0.00180 -0.00184 1.89173 A12 1.90857 0.00009 0.00071 0.00118 0.00189 1.91047 A13 2.02571 -0.00007 0.00002 -0.00008 -0.00005 2.02565 A14 2.31586 0.00010 -0.00020 -0.00020 -0.00041 2.31545 A15 1.94157 -0.00003 0.00017 0.00026 0.00043 1.94200 A16 2.13385 -0.00013 0.00007 -0.00029 -0.00022 2.13362 A17 2.07737 0.00003 0.00008 0.00011 0.00019 2.07757 A18 2.07184 0.00010 -0.00015 0.00019 0.00004 2.07188 A19 2.20110 0.00008 -0.00025 -0.00006 -0.00031 2.20079 A20 1.83644 0.00009 -0.00031 -0.00040 -0.00071 1.83573 A21 2.24546 -0.00017 0.00054 0.00044 0.00098 2.24644 A22 1.98650 -0.00024 0.00083 -0.00159 -0.00071 1.98580 A23 1.93506 -0.00006 -0.00125 0.00058 -0.00063 1.93443 A24 1.89353 0.00015 -0.00028 0.00106 0.00076 1.89429 A25 1.84436 0.00009 0.00092 -0.00018 0.00064 1.84501 A26 1.93003 0.00014 -0.00190 0.00083 -0.00107 1.92896 A27 1.87103 -0.00007 0.00175 -0.00070 0.00108 1.87211 A28 1.77062 -0.00016 0.00088 -0.00011 0.00069 1.77132 A29 1.94096 -0.00001 -0.00043 0.00007 -0.00036 1.94061 A30 1.96662 0.00006 0.00004 -0.00052 -0.00044 1.96618 A31 1.88258 0.00013 -0.00036 0.00018 -0.00016 1.88242 A32 1.94809 0.00002 0.00042 0.00006 0.00051 1.94860 A33 1.94629 -0.00004 -0.00045 0.00031 -0.00016 1.94613 A34 1.75694 0.00018 -0.00140 0.00057 -0.00093 1.75601 A35 1.96734 0.00019 -0.00143 0.00027 -0.00111 1.96623 A36 1.87805 -0.00006 0.00023 -0.00044 -0.00020 1.87784 A37 2.01465 -0.00025 0.00165 -0.00026 0.00143 2.01609 A38 1.87499 -0.00005 0.00005 0.00034 0.00039 1.87538 A39 1.95709 0.00001 0.00069 -0.00040 0.00027 1.95735 A40 1.97983 -0.00047 0.00276 0.00070 0.00349 1.98332 A41 1.86271 -0.00006 -0.00166 -0.00042 -0.00220 1.86051 A42 1.91320 0.00015 -0.00051 -0.00010 -0.00059 1.91261 A43 1.87889 0.00029 -0.00245 -0.00054 -0.00292 1.87597 A44 1.89959 0.00009 0.00021 -0.00000 0.00018 1.89977 A45 1.92928 -0.00000 0.00164 0.00037 0.00203 1.93130 A46 2.06900 0.00005 0.00023 0.00046 0.00068 2.06968 A47 2.08855 -0.00007 0.00058 0.00031 0.00087 2.08942 A48 2.08793 0.00001 0.00031 0.00046 0.00076 2.08869 A49 2.06728 0.00005 -0.00021 -0.00017 -0.00038 2.06689 A50 1.95230 -0.00002 0.00020 -0.00002 0.00018 1.95248 A51 1.81270 0.00013 -0.00013 -0.00010 -0.00023 1.81247 A52 1.84605 -0.00005 0.00029 0.00031 0.00060 1.84665 A53 2.21534 0.00051 -0.00221 -0.00115 -0.00336 2.21197 A54 2.21404 -0.00044 0.00181 0.00138 0.00318 2.21722 A55 1.88840 -0.00012 0.00056 0.00002 0.00058 1.88898 A56 1.85035 -0.00061 0.00157 -0.00204 -0.00048 1.84988 A57 1.97680 -0.00031 -0.00171 -0.00234 -0.00405 1.97275 A58 1.91169 -0.00012 -0.00163 -0.00261 -0.00424 1.90746 A59 1.92972 -0.00012 0.00080 -0.00034 0.00046 1.93018 A60 1.89980 -0.00026 -0.00073 -0.00252 -0.00325 1.89655 A61 1.92526 -0.00005 0.00005 0.00019 -0.00005 1.92521 A62 2.09368 0.00066 0.00189 0.00520 0.00708 2.10076 A63 1.98330 0.00005 -0.00282 -0.00664 -0.00947 1.97383 A64 2.21695 0.00058 0.00792 0.00587 0.01378 2.23073 A65 1.80993 -0.00031 -0.00059 -0.00145 -0.00204 1.80790 A66 2.01658 0.00020 0.00256 0.00280 0.00536 2.02194 A67 1.81956 -0.00005 -0.00224 -0.00025 -0.00249 1.81708 A68 2.08323 -0.00005 -0.00015 -0.00007 -0.00023 2.08300 A69 1.80270 0.00046 0.00132 0.00195 0.00327 1.80597 A70 1.90352 -0.00022 -0.00130 -0.00299 -0.00429 1.89923 A71 2.06826 -0.00023 0.00118 -0.00012 0.00106 2.06932 A72 1.79156 -0.00027 0.00175 0.00029 0.00204 1.79361 A73 1.69142 -0.00036 -0.00174 -0.00498 -0.00672 1.68470 A74 2.04900 0.00010 -0.00055 0.00062 0.00006 2.04906 A75 2.00270 0.00010 0.00009 0.00021 0.00030 2.00301 A76 1.80950 0.00066 -0.00102 0.00352 0.00250 1.81201 A77 2.06799 -0.00004 -0.00191 -0.00140 -0.00333 2.06466 A78 1.83444 -0.00037 0.00067 -0.00030 0.00036 1.83480 A79 1.76134 -0.00031 0.00197 0.00149 0.00346 1.76481 A80 1.92173 0.00025 -0.00129 -0.00298 -0.00427 1.91746 A81 2.03284 0.00018 0.00171 0.00334 0.00505 2.03789 A82 1.81878 0.00025 -0.00098 -0.00002 -0.00100 1.81779 D1 -0.00066 -0.00003 0.00034 0.00028 0.00061 -0.00005 D2 -3.14014 0.00005 -0.00065 -0.00028 -0.00093 -3.14107 D3 0.00125 0.00002 -0.00039 -0.00087 -0.00126 -0.00000 D4 3.14073 -0.00006 0.00060 -0.00031 0.00029 3.14102 D5 0.01246 0.00004 0.00004 -0.00058 -0.00054 0.01193 D6 3.14074 -0.00001 -0.00030 -0.00019 -0.00050 3.14025 D7 -0.01590 -0.00004 -0.00018 0.00085 0.00067 -0.01523 D8 -3.03059 -0.00013 0.00062 -0.00368 -0.00305 -3.03364 D9 3.13820 0.00001 0.00015 0.00049 0.00064 3.13884 D10 0.12351 -0.00008 0.00095 -0.00404 -0.00308 0.12043 D11 -3.07719 -0.00041 0.00730 -0.03644 -0.02918 -3.10637 D12 1.12956 -0.00032 0.00644 -0.03555 -0.02908 1.10049 D13 -0.92063 -0.00029 0.00519 -0.03567 -0.03048 -0.95112 D14 -1.00311 -0.00010 0.00750 -0.03409 -0.02663 -1.02974 D15 -3.07955 -0.00001 0.00664 -0.03320 -0.02652 -3.10607 D16 1.15344 0.00002 0.00540 -0.03332 -0.02793 1.12551 D17 1.13122 -0.00018 0.00772 -0.03372 -0.02603 1.10518 D18 -0.94522 -0.00009 0.00686 -0.03283 -0.02593 -0.97115 D19 -2.99542 -0.00006 0.00562 -0.03295 -0.02734 -3.02275 D20 3.14120 0.00028 -0.01004 -0.01446 -0.02450 3.11670 D21 1.04903 0.00032 -0.00988 -0.01396 -0.02383 1.02520 D22 -1.02847 0.00007 -0.01088 -0.01604 -0.02692 -1.05538 D23 3.12077 0.00002 0.00019 0.00005 0.00023 3.12100 D24 -0.00346 -0.00001 -0.00013 -0.00062 -0.00075 -0.00421 D25 -0.03347 0.00001 -0.00117 -0.00133 -0.00250 -0.03597 D26 3.12549 -0.00003 -0.00149 -0.00199 -0.00348 3.12201 D27 0.00447 -0.00001 0.00006 -0.00004 0.00002 0.00449 D28 3.12668 -0.00001 -0.00128 -0.00068 -0.00196 3.12471 D29 -3.12715 0.00001 0.00113 0.00105 0.00218 -3.12497 D30 -0.00494 0.00000 -0.00021 0.00041 0.00020 -0.00474 D31 -3.13374 -0.00001 0.00142 0.00142 0.00284 -3.13091 D32 -0.00434 -0.00003 0.00011 0.00009 0.00020 -0.00414 D33 3.00952 -0.00002 0.00097 0.00091 0.00188 3.01140 D34 0.16039 -0.00002 -0.00328 -0.00382 -0.00710 0.15329 D35 -0.14938 0.00002 0.00129 0.00157 0.00286 -0.14653 D36 -2.99851 0.00001 -0.00296 -0.00316 -0.00613 -3.00464 D37 0.00178 0.00003 -0.00004 0.00053 0.00048 0.00227 D38 -3.12307 -0.00000 -0.00035 -0.00011 -0.00046 -3.12352 D39 -0.00326 0.00000 0.00017 0.00072 0.00090 -0.00236 D40 -3.12090 0.00001 0.00185 0.00152 0.00337 -3.11753 D41 0.01172 0.00002 0.00023 -0.00071 -0.00049 0.01124 D42 3.02653 0.00020 -0.00095 0.00357 0.00262 3.02916 D43 3.13327 0.00002 -0.00118 -0.00138 -0.00256 3.13070 D44 -0.13511 0.00020 -0.00235 0.00290 0.00055 -0.13456 D45 -1.57105 0.00010 -0.00920 -0.00130 -0.01052 -1.58156 D46 2.71415 0.00004 -0.00908 -0.00148 -0.01055 2.70360 D47 0.51416 0.00005 -0.00817 -0.00154 -0.00971 0.50445 D48 0.55640 -0.00006 -0.00962 -0.00166 -0.01129 0.54511 D49 -1.44159 -0.00012 -0.00950 -0.00184 -0.01132 -1.45292 D50 2.64160 -0.00011 -0.00859 -0.00190 -0.01048 2.63111 D51 2.57554 -0.00003 -0.00798 -0.00218 -0.01019 2.56535 D52 0.57755 -0.00009 -0.00786 -0.00235 -0.01022 0.56733 D53 -1.62244 -0.00008 -0.00695 -0.00241 -0.00938 -1.63182 D54 1.94751 -0.00024 0.01939 0.00072 0.02010 1.96761 D55 -0.21270 0.00003 0.01852 0.00243 0.02092 -0.19178 D56 -2.27177 -0.00014 0.01941 0.00190 0.02131 -2.25046 D57 -0.65754 0.00000 -0.00190 -0.00006 -0.00193 -0.65946 D58 -2.81380 0.00010 -0.00227 -0.00025 -0.00250 -2.81630 D59 1.30254 0.00001 -0.00236 0.00040 -0.00196 1.30058 D60 1.38348 -0.00003 -0.00211 0.00003 -0.00207 1.38142 D61 -0.77278 0.00006 -0.00248 -0.00016 -0.00264 -0.77542 D62 -2.93963 -0.00003 -0.00257 0.00050 -0.00210 -2.94172 D63 -2.75588 0.00002 -0.00265 0.00058 -0.00204 -2.75793 D64 1.37103 0.00012 -0.00302 0.00039 -0.00262 1.36842 D65 -0.79581 0.00002 -0.00311 0.00104 -0.00207 -0.79788 D66 -1.26772 -0.00009 -0.01217 -0.00510 -0.01731 -1.28503 D67 3.08841 0.00004 -0.01281 -0.00510 -0.01786 3.07054 D68 0.94349 -0.00005 -0.01280 -0.00549 -0.01829 0.92519 D69 2.62782 0.00011 0.01019 0.00090 0.01106 2.63888 D70 0.56165 0.00006 0.01270 0.00144 0.01410 0.57575 D71 -1.52818 0.00002 0.01199 0.00130 0.01328 -1.51489 D72 -1.53216 0.00033 0.00835 0.00148 0.00982 -1.52235 D73 2.68485 0.00028 0.01086 0.00202 0.01286 2.69771 D74 0.59503 0.00024 0.01015 0.00188 0.01204 0.60706 D75 0.66540 0.00012 0.01051 0.00103 0.01154 0.67695 D76 -1.40077 0.00006 0.01302 0.00157 0.01458 -1.38619 D77 2.79259 0.00002 0.01231 0.00143 0.01376 2.80635 D78 3.09939 0.00005 -0.00453 0.00464 0.00007 3.09946 D79 1.09375 -0.00014 -0.00281 0.00388 0.00110 1.09485 D80 -1.06114 0.00013 -0.00477 0.00396 -0.00081 -1.06195 D81 -2.41931 0.00000 -0.00507 -0.00202 -0.00704 -2.42634 D82 0.87510 -0.00015 -0.00391 -0.00734 -0.01120 0.86390 D83 -0.36250 -0.00015 -0.00710 -0.00248 -0.00964 -0.37214 D84 2.93191 -0.00030 -0.00595 -0.00780 -0.01380 2.91811 D85 1.72912 0.00007 -0.00644 -0.00236 -0.00879 1.72033 D86 -1.25966 -0.00008 -0.00528 -0.00768 -0.01295 -1.27261 D87 -0.22327 -0.00002 -0.01987 -0.00230 -0.02216 -0.24543 D88 -2.35436 0.00041 -0.02084 -0.00259 -0.02345 -2.37781 D89 1.85614 0.00012 -0.02056 -0.00247 -0.02306 1.83308 D90 0.60311 0.00019 -0.02242 -0.04621 -0.06864 0.53447 D91 2.91600 0.00000 -0.02118 -0.04542 -0.06659 2.84940 D92 -1.27869 -0.00019 -0.02290 -0.04774 -0.07064 -1.34933 D93 -2.73911 0.00010 -0.00485 0.00938 0.00454 -2.73457 D94 1.27049 0.00016 -0.00774 0.00690 -0.00084 1.26964 D95 -0.84472 0.00010 -0.00701 0.00928 0.00227 -0.84246 D96 0.42153 -0.00017 -0.01702 -0.03560 -0.05262 0.36892 D97 -1.86815 0.00012 -0.01877 -0.03662 -0.05540 -1.92355 D98 2.56949 -0.00042 -0.01758 -0.03901 -0.05659 2.51290 D99 1.34842 -0.00008 -0.02277 -0.00366 -0.02641 1.32200 D100 -0.80666 -0.00008 -0.02030 0.00150 -0.01881 -0.82547 D101 -2.69369 -0.00013 -0.02013 0.00109 -0.01905 -2.71273 D102 2.92641 -0.00051 -0.02653 -0.05399 -0.08052 2.84589 D103 0.62518 -0.00004 -0.02928 -0.05457 -0.08385 0.54134 D104 -1.60343 -0.00079 -0.02815 -0.05825 -0.08640 -1.68983 D105 -3.11421 0.00027 -0.00719 -0.00055 -0.00775 -3.12196 D106 1.28182 0.00047 -0.00627 0.00043 -0.00584 1.27599 D107 -0.95089 0.00037 -0.00617 0.00101 -0.00515 -0.95604 D108 1.28621 -0.00001 0.00988 0.00245 0.01233 1.29854 D109 -0.95960 0.00013 0.01262 0.00629 0.01891 -0.94068 D110 3.13114 -0.00038 0.01191 0.00397 0.01588 -3.13617 D111 -2.86268 0.00009 -0.03463 -0.07580 -0.11043 -2.97311 D112 -0.66679 -0.00038 -0.03431 -0.07910 -0.11341 -0.78020 D113 1.59030 0.00035 -0.03577 -0.07536 -0.11113 1.47917 D114 -2.98523 0.00018 0.03033 0.07006 0.10037 -2.88486 D115 -0.72162 -0.00001 0.03056 0.07167 0.10224 -0.61938 D116 1.39867 0.00060 0.02924 0.06989 0.09912 1.49779 Item Value Threshold Converged? Maximum Force 0.001690 0.002500 YES RMS Force 0.000275 0.001667 YES Maximum Displacement 0.752060 0.010000 NO RMS Displacement 0.208358 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360325 0.000000 3 C 6.985554 4.415250 0.000000 4 C 2.670169 2.121637 5.939283 0.000000 5 C 2.307412 3.518622 7.193150 1.410973 0.000000 6 C 2.223413 2.203444 5.187674 1.398347 2.383246 7 C 6.490825 4.062172 1.520147 5.607571 6.904936 8 C 5.957509 4.681830 2.567705 5.746371 6.883287 9 C 4.424028 3.756632 3.212142 4.397653 5.434901 10 C 4.417212 2.549961 3.369510 3.639805 4.885505 11 N 3.538860 4.287502 8.172234 2.419986 1.352435 12 N 1.338166 4.435731 7.636933 2.377671 1.347774 13 N 1.338619 3.523539 5.792858 2.445831 2.816634 14 N 4.030560 1.312847 5.544884 1.381825 2.557929 15 N 3.562853 1.384206 4.080979 2.205576 3.522532 16 O 6.473031 5.406742 3.758583 6.446433 7.559380 17 O 4.015659 4.640741 4.545383 4.773799 5.555294 18 O 13.350925 11.102095 7.312705 12.383459 13.379849 19 O 11.564774 9.772600 5.678921 10.945826 11.938312 20 O 9.421372 5.589032 3.866578 7.429859 8.679168 21 O 12.064696 9.052111 5.084735 10.833017 12.115077 22 O 13.410297 10.989251 6.775100 12.499396 13.645348 23 O 8.546733 5.718354 3.084915 7.082892 8.164672 24 O 10.004196 7.692529 3.335813 9.165522 10.340887 25 O 5.694932 2.769088 2.438588 4.464643 5.825527 26 O 7.819117 4.498800 1.455645 6.313676 7.633262 27 O 11.592004 8.907672 5.079441 10.408001 11.536336 28 O 10.212634 6.939591 3.474277 8.713121 9.976870 29 P 12.507455 10.212467 6.148442 11.594093 12.669906 30 P 8.808004 5.481736 2.646107 7.182179 8.414286 31 P 10.812069 7.997286 3.945873 9.639054 10.860963 32 H 1.087683 5.394689 7.661074 3.757565 3.270419 33 H 5.419182 1.080009 4.061752 3.177126 4.552592 34 H 7.728888 5.485562 1.094479 6.911340 8.114344 35 H 6.291124 4.017566 1.093181 5.285443 6.450360 36 H 7.436969 4.789272 2.138238 6.485189 7.819504 37 H 6.457925 5.502075 2.675300 6.446015 7.503773 38 H 4.288728 3.689268 2.974919 4.185378 5.158031 39 H 4.601255 3.110506 4.250563 4.041965 5.206388 40 H 3.835301 5.267579 9.023641 3.317326 2.037987 41 H 4.350264 4.100273 8.082004 2.629241 2.049201 42 H 7.429328 6.153215 3.906396 7.332404 8.480571 43 H 3.043957 4.359747 5.074688 4.090750 4.716131 44 H 12.916975 10.859227 7.240320 12.008941 12.933725 45 H 10.804229 9.014729 4.817416 10.218854 11.247310 46 H 9.235139 5.414321 4.333109 7.126178 8.300017 47 H 12.772080 9.926360 5.831272 11.647779 12.902262 6 7 8 9 10 6 C 0.000000 7 C 4.663513 0.000000 8 C 4.543045 1.545314 0.000000 9 C 3.115872 2.385926 1.535948 0.000000 10 C 2.548093 2.344279 2.371635 1.546222 0.000000 11 N 3.647610 7.990178 8.109864 6.703383 6.054080 12 N 2.680601 7.267697 6.954729 5.429693 5.185114 13 N 1.345373 5.190831 4.656811 3.129626 3.109992 14 N 2.294912 5.317386 5.824813 4.717514 3.666039 15 N 1.378340 3.474850 3.673078 2.523144 1.468086 16 O 5.180188 2.443516 1.414975 2.386209 2.904467 17 O 3.380682 3.645842 2.437791 1.391711 2.486241 18 O 11.935015 8.679143 9.298473 10.107681 10.634001 19 O 10.283354 6.920814 7.246458 8.113926 8.870767 20 O 7.366400 4.829611 6.278440 6.674498 6.134312 21 O 10.229113 5.957088 6.898086 8.085394 8.233914 22 O 11.853867 7.856595 8.448050 9.574928 10.084266 23 O 6.847693 4.547755 5.563523 5.846916 5.886575 24 O 8.419278 4.404353 4.987781 6.076137 6.594467 25 O 3.653234 1.441294 2.381501 2.375631 1.415146 26 O 5.819896 2.394936 3.805845 4.385825 4.095047 27 O 9.944706 6.407231 7.253530 8.122259 8.439554 28 O 8.296379 4.617910 5.836497 6.681896 6.610989 29 P 11.023728 7.409375 8.002496 8.951506 9.492094 30 P 6.884632 3.915773 5.199974 5.706055 5.511906 31 P 9.059442 5.087736 5.995477 7.022785 7.270613 32 H 3.211767 7.133524 6.396177 4.898360 5.134576 33 H 3.227045 3.772345 4.715738 4.118936 2.821304 34 H 6.084862 2.162920 2.819082 3.759455 4.225476 35 H 4.606554 2.178674 2.872217 3.018339 3.291428 36 H 5.570497 1.096245 2.185739 3.302849 3.114691 37 H 5.247460 2.214267 1.098689 2.193455 3.344536 38 H 3.050397 2.700481 2.145889 1.104592 2.152983 39 H 2.941647 2.983252 2.828068 2.174963 1.096733 40 H 4.420067 8.864481 8.889912 7.439008 6.907567 41 H 4.002415 7.986979 8.296176 6.982137 6.195517 42 H 6.097822 2.712866 1.949416 3.234688 3.734575 43 H 2.717166 4.272862 3.266809 1.913817 2.656637 44 H 11.600194 8.662096 9.225879 9.909307 10.480504 45 H 9.490766 5.993515 6.283570 7.204791 7.975574 46 H 7.230917 5.323817 6.726943 6.920982 6.330815 47 H 11.010697 6.729629 7.542917 8.762060 9.029135 11 12 13 14 15 11 N 0.000000 12 N 2.323104 0.000000 13 N 4.168073 2.411111 0.000000 14 N 3.071993 3.718184 3.589885 0.000000 15 N 4.625239 4.037010 2.455464 2.260907 0.000000 16 O 8.817772 7.551166 5.170050 6.568441 4.351193 17 O 6.896708 5.228076 2.838667 5.411060 3.270914 18 O 14.062181 13.826732 12.430304 11.887944 11.079828 19 O 12.795137 12.212834 10.597225 10.648389 9.480901 20 O 9.168615 9.594695 8.430415 6.397861 6.213019 21 O 12.937378 12.670667 10.874017 10.154892 9.032720 22 O 14.481530 14.056865 12.317414 11.991624 10.835410 23 O 8.785658 8.832687 7.639033 6.436053 5.953664 24 O 11.276635 10.708036 8.862335 8.757375 7.397928 25 O 6.853754 6.329233 4.425318 4.066867 2.325153 26 O 8.448072 8.292394 6.665248 5.607966 4.592743 27 O 12.257457 12.077312 10.564432 9.803473 8.942957 28 O 10.692078 10.655366 9.099528 7.939861 7.122498 29 P 13.455511 13.084536 11.492889 11.118162 10.092685 30 P 9.078254 9.148042 7.768304 6.390918 5.773654 31 P 11.677374 11.387741 9.680507 9.032586 7.950560 32 H 4.379690 2.057601 2.060129 5.117298 4.483126 33 H 5.203505 5.512658 4.505812 2.132437 2.143066 34 H 9.125096 8.461114 6.541633 6.595827 5.053909 35 H 7.406070 6.876938 5.198502 4.989994 3.679038 36 H 8.878592 8.217685 6.117040 6.089164 4.319336 37 H 8.733455 7.489953 5.231295 6.583950 4.502089 38 H 6.374079 5.186595 3.125978 4.514906 2.606019 39 H 6.379961 5.421506 3.330305 4.142639 2.097249 40 H 1.009137 2.504751 4.712514 4.071146 5.509858 41 H 1.008772 3.235172 4.773095 2.795531 4.730778 42 H 9.722338 8.502385 6.125317 7.364877 5.192769 43 H 6.067524 4.285186 1.927780 4.920295 2.988981 44 H 13.585940 13.354526 12.065865 11.567545 10.832411 45 H 12.158859 11.502978 9.788840 9.945274 8.659260 46 H 8.670639 9.281737 8.347173 6.048075 6.182664 47 H 13.741334 13.409805 11.592829 11.018361 9.852316 16 17 18 19 20 16 O 0.000000 17 O 2.696725 0.000000 18 O 10.336145 11.189230 0.000000 19 O 8.246746 9.061885 2.502622 0.000000 20 O 7.238718 8.065814 6.904351 6.606112 0.000000 21 O 7.529557 9.265488 4.590342 4.164163 4.752538 22 O 9.205193 10.618964 2.602084 2.657592 6.838128 23 O 6.832631 7.153037 5.501766 4.782510 2.642210 24 O 5.876976 7.168158 4.538384 2.825623 4.779270 25 O 3.036934 3.604919 9.708313 8.108337 4.894961 26 O 4.800190 5.763905 7.132392 5.944944 2.494024 27 O 8.257707 9.322905 2.559174 2.554293 4.567128 28 O 6.750445 8.007498 5.096819 4.565217 2.429701 29 P 8.946572 10.023052 1.588435 1.596467 6.205878 30 P 6.290072 7.078980 5.982577 5.257758 1.598788 31 P 6.867386 8.232880 4.062668 3.233761 3.995229 32 H 6.819122 4.211169 13.888864 11.997361 10.333069 33 H 5.421886 5.181930 10.639173 9.442488 4.729555 34 H 3.938581 4.957868 6.573622 4.762657 4.318339 35 H 4.227383 4.330546 7.438396 5.818878 4.116912 36 H 2.543359 4.419839 8.748281 7.063695 4.872479 37 H 2.085442 2.881359 8.647116 6.456449 6.530419 38 H 3.318002 2.077521 9.501575 7.562180 6.343018 39 H 2.810847 2.613416 11.550456 9.744214 6.925982 40 H 9.595130 7.513561 14.746710 13.470851 10.078274 41 H 9.052236 7.353435 13.809439 12.693214 8.653063 42 H 0.969434 3.598341 10.016301 7.925425 7.286417 43 H 3.604721 0.985131 11.729323 9.667482 8.374095 44 H 10.346803 10.965615 0.972648 2.512509 6.948633 45 H 7.260721 8.150831 3.344500 0.990752 6.161064 46 H 7.761102 8.298257 7.256333 7.066668 0.971667 47 H 8.162437 9.888739 4.113424 3.840123 5.633879 21 22 23 24 25 21 O 0.000000 22 O 2.864233 0.000000 23 O 4.829801 5.965401 0.000000 24 O 2.641692 3.509681 3.613963 0.000000 25 O 7.009642 9.058288 4.984330 5.647585 0.000000 26 O 4.557135 6.623885 2.621378 3.539158 2.848506 27 O 2.560301 2.553838 3.532986 2.563066 7.379991 28 O 2.453478 4.522221 2.638715 2.625548 5.361021 29 P 3.272779 1.481697 4.904590 3.095485 8.537334 30 P 4.069178 5.876960 1.473767 3.376072 4.351922 31 P 1.585478 3.084210 3.397287 1.491120 6.138054 32 H 12.713802 13.931265 9.310368 10.542797 6.470243 33 H 8.334329 10.433831 5.267222 7.236850 2.484141 34 H 4.440695 5.884962 3.221322 2.382232 3.386333 35 H 5.843061 7.258019 2.835380 3.892036 2.694246 36 H 5.503892 7.634951 5.002546 4.349028 2.053506 37 H 6.598007 7.818240 5.439942 4.433989 3.312353 38 H 7.940203 9.232796 5.171413 5.779628 2.762491 39 H 8.876933 10.835290 6.898766 7.362645 2.073746 40 H 13.811933 15.256150 9.567867 12.073148 7.773422 41 H 12.658478 14.273854 8.460067 11.153847 6.807681 42 H 7.007450 8.678675 6.947328 5.506824 3.580504 43 H 9.974958 11.325180 7.447551 7.862002 3.960791 44 H 5.210309 3.421023 5.256013 4.737707 9.640234 45 H 3.818826 2.974593 4.370885 1.984923 7.224534 46 H 5.606501 7.491803 2.702486 5.470397 5.210797 47 H 0.990794 2.030338 5.462235 2.967653 7.856529 26 27 28 29 30 26 O 0.000000 27 O 4.696706 0.000000 28 O 2.558247 2.548245 0.000000 29 P 6.046369 1.656323 4.071123 0.000000 30 P 1.593209 3.603108 1.656857 5.129920 0.000000 31 P 3.563334 1.638732 1.591495 2.749182 2.917395 32 H 8.613187 12.226019 10.968756 13.036467 9.619590 33 H 3.836530 8.341203 6.209371 9.727921 4.810180 34 H 2.089821 4.443983 3.256502 5.314616 2.890916 35 H 2.077954 5.386931 4.037863 6.435681 2.889734 36 H 2.572388 6.389758 4.465515 7.386133 4.098556 37 H 4.064569 6.791669 5.742847 7.352999 5.251679 38 H 4.188154 7.637389 6.385568 8.462327 5.284767 39 H 4.908317 9.310315 7.396114 10.343655 6.402302 40 H 9.357139 13.036576 11.569924 14.188813 9.948477 41 H 8.186231 11.971470 10.345106 13.246320 8.715664 42 H 4.869227 7.956570 6.527714 8.559853 6.308982 43 H 6.215100 9.885500 8.544938 10.641740 7.468980 44 H 7.142765 2.894803 5.334199 2.162871 5.965807 45 H 5.196434 2.607374 4.092117 2.138991 4.720026 46 H 3.078023 5.090470 3.238985 6.723995 2.143125 47 H 5.433745 2.607527 3.296594 2.802255 4.884942 31 32 33 34 35 31 P 0.000000 32 H 11.453783 0.000000 33 H 7.382321 6.436843 0.000000 34 H 3.278743 8.309271 5.155996 0.000000 35 H 4.527810 6.974915 3.860935 1.786111 0.000000 36 H 4.909995 8.072384 4.328610 2.508006 3.063589 37 H 5.630249 6.797189 5.552755 2.523963 2.915413 38 H 6.717899 4.800270 4.106453 3.514753 2.430643 39 H 8.045096 5.240033 3.372634 5.040650 4.320123 40 H 12.512984 4.484603 6.200354 9.940835 8.211466 41 H 11.428127 5.268417 4.875697 9.072135 7.341791 42 H 6.502284 7.764834 6.043161 3.874056 4.557685 43 H 8.872036 3.238793 5.076456 5.600086 4.694725 44 H 4.417969 13.436155 10.469278 6.548215 7.222932 45 H 2.762615 11.236547 8.694412 3.850205 5.025344 46 H 4.739235 10.179747 4.610673 4.882814 4.354510 47 H 2.121523 13.376896 9.246316 5.074780 6.540202 36 37 38 39 40 36 H 0.000000 37 H 2.782924 0.000000 38 H 3.760741 2.413715 0.000000 39 H 3.478090 3.880891 3.045485 0.000000 40 H 9.781792 9.462205 7.075580 7.216238 0.000000 41 H 8.831571 8.945297 6.627789 6.575556 1.744675 42 H 2.475649 2.293208 4.051102 3.666090 10.516081 43 H 5.123320 3.735043 2.307366 2.786347 6.630075 44 H 8.852271 8.554728 9.217451 11.442683 14.226262 45 H 6.129291 5.494535 6.712391 8.819663 12.857986 46 H 5.516175 7.000846 6.492198 7.166980 9.554065 47 H 6.300740 7.129493 8.587121 9.680297 14.593526 41 42 43 44 45 41 H 0.000000 42 H 9.917320 0.000000 43 H 6.600781 4.536068 0.000000 44 H 13.350515 10.107379 11.445266 0.000000 45 H 12.085705 6.935002 8.790533 3.378173 0.000000 46 H 8.093394 7.907508 8.499737 7.194363 6.679299 47 H 13.485150 7.592971 10.622664 4.846692 3.660229 46 47 46 H 0.000000 47 H 6.443818 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.490440 0.523138 1.823746 2 6 0 -3.830659 -1.183274 -1.180610 3 6 0 0.135974 0.585758 -0.386387 4 6 0 -5.468987 -1.300620 0.162318 5 6 0 -6.571398 -1.623580 0.981606 6 6 0 -4.975218 0.002140 0.282244 7 6 0 -0.799914 1.521116 -1.134762 8 6 0 -1.346374 2.679110 -0.269646 9 6 0 -2.636228 2.060715 0.289818 10 6 0 -3.120468 1.253642 -0.936944 11 7 0 -7.162457 -2.839603 0.949734 12 7 0 -7.066477 -0.684643 1.812140 13 7 0 -5.450059 0.957415 1.102003 14 7 0 -4.738690 -2.030920 -0.755706 15 7 0 -3.906643 0.064466 -0.586136 16 8 0 -1.708682 3.788426 -1.069836 17 8 0 -3.526583 3.018009 0.767014 18 8 0 6.746044 -1.181389 2.194278 19 8 0 5.056823 0.647675 2.447612 20 8 0 1.497907 -2.626423 -2.052957 21 8 0 5.043736 0.519878 -1.714568 22 8 0 6.851003 0.783650 0.491795 23 8 0 1.571328 -1.993159 0.511192 24 8 0 3.367994 1.130302 0.234228 25 8 0 -1.959128 0.811116 -1.613773 26 8 0 0.598704 -0.412161 -1.339772 27 8 0 4.928019 -0.895182 0.416008 28 8 0 3.102245 -0.937950 -1.361145 29 15 0 5.995188 -0.054680 1.363695 30 15 0 1.631810 -1.538255 -0.889306 31 15 0 4.043896 0.071193 -0.568819 32 1 0 -6.925462 1.245626 2.510638 33 1 0 -3.065753 -1.392595 -1.913769 34 1 0 0.996692 1.136034 0.006352 35 1 0 -0.371644 0.070371 0.433214 36 1 0 -0.272641 1.912803 -2.012439 37 1 0 -0.655125 2.970247 0.533181 38 1 0 -2.347120 1.334937 1.070706 39 1 0 -3.724501 1.898831 -1.586327 40 1 0 -7.871148 -3.050117 1.636609 41 1 0 -6.736409 -3.589084 0.425919 42 1 0 -0.896288 4.221763 -1.373216 43 1 0 -4.325342 2.522582 1.062004 44 1 0 6.214290 -1.529410 2.930595 45 1 0 4.297786 1.087732 1.987395 46 1 0 1.065518 -3.430640 -1.720676 47 1 0 5.891005 0.818816 -1.296903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2514642 0.0476652 0.0454605 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3981.5437614085 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67075990 A.U. after 14 cycles Convg = 0.9835D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002219189 RMS 0.000392119 Step number 38 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.03D-03 RLast= 3.62D-01 DXMaxT set to 1.81D-01 Eigenvalues --- 0.00159 0.00314 0.00363 0.00558 0.00644 Eigenvalues --- 0.00751 0.01175 0.01344 0.01417 0.01929 Eigenvalues --- 0.02115 0.02193 0.02240 0.02332 0.02377 Eigenvalues --- 0.02571 0.02706 0.02873 0.02980 0.03160 Eigenvalues --- 0.03324 0.03740 0.04259 0.04328 0.04616 Eigenvalues --- 0.05036 0.05167 0.05274 0.05426 0.05457 Eigenvalues --- 0.05498 0.05619 0.05670 0.05855 0.05916 Eigenvalues --- 0.06084 0.06140 0.06248 0.06601 0.07393 Eigenvalues --- 0.07718 0.09387 0.10350 0.11750 0.13035 Eigenvalues --- 0.13677 0.13823 0.14229 0.14809 0.15109 Eigenvalues --- 0.15236 0.15517 0.15870 0.15963 0.15996 Eigenvalues --- 0.16001 0.16006 0.16024 0.16040 0.16147 Eigenvalues --- 0.16280 0.16479 0.16729 0.16994 0.17531 Eigenvalues --- 0.18117 0.19030 0.19244 0.20578 0.20699 Eigenvalues --- 0.21859 0.22119 0.22352 0.22887 0.23261 Eigenvalues --- 0.23581 0.23696 0.24454 0.24810 0.25013 Eigenvalues --- 0.25088 0.25307 0.25965 0.26793 0.27525 Eigenvalues --- 0.28378 0.28775 0.29813 0.33912 0.34052 Eigenvalues --- 0.34200 0.34242 0.34266 0.34335 0.37659 Eigenvalues --- 0.38905 0.39281 0.39808 0.40137 0.41438 Eigenvalues --- 0.43308 0.43969 0.44038 0.44424 0.47218 Eigenvalues --- 0.49752 0.50283 0.51109 0.51219 0.51716 Eigenvalues --- 0.52490 0.53305 0.54321 0.55293 0.56477 Eigenvalues --- 0.58935 0.61321 0.62229 0.64615 0.71442 Eigenvalues --- 0.76683 0.76997 0.78148 0.79767 0.82541 Eigenvalues --- 0.91985 0.93985 0.95974 0.98338 0.98655 Eigenvalues --- 0.99520 0.99669 1.00078 1.00480 1.03193 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.09883 -0.92520 -0.25868 0.81695 0.06362 DIIS coeff's: -0.15871 0.36092 0.64731 -1.24061 0.51107 DIIS coeff's: -0.00337 0.11946 -0.10452 0.08568 -0.14043 DIIS coeff's: 0.16117 -0.10605 0.07257 Cosine: 0.819 > 0.500 Length: 2.034 GDIIS step was calculated using 18 of the last 18 vectors. Maximum step size ( 0.181) exceeded in Quadratic search. -- Step size scaled by 0.922 Iteration 1 RMS(Cart)= 0.12364410 RMS(Int)= 0.00130739 Iteration 2 RMS(Cart)= 0.00450077 RMS(Int)= 0.00001300 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00001295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001295 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52877 -0.00003 -0.00009 -0.00013 -0.00022 2.52855 R2 2.52962 0.00021 0.00032 -0.00004 0.00028 2.52991 R3 2.05542 -0.00009 -0.00003 -0.00003 -0.00006 2.05536 R4 2.48092 -0.00021 -0.00043 -0.00005 -0.00047 2.48045 R5 2.61577 0.00072 0.00078 0.00032 0.00110 2.61687 R6 2.04092 -0.00005 0.00007 -0.00002 0.00005 2.04097 R7 2.87266 0.00024 0.00108 0.00041 0.00149 2.87415 R8 2.75077 0.00025 0.00059 -0.00014 0.00045 2.75122 R9 2.06827 -0.00026 0.00044 -0.00110 -0.00066 2.06760 R10 2.06581 0.00010 0.00013 -0.00033 -0.00020 2.06561 R11 2.66635 -0.00001 0.00000 -0.00004 -0.00004 2.66632 R12 2.64249 -0.00034 -0.00038 -0.00018 -0.00056 2.64193 R13 2.61127 0.00048 0.00056 0.00020 0.00076 2.61204 R14 2.55573 0.00000 0.00009 -0.00008 0.00001 2.55574 R15 2.54692 0.00008 -0.00009 0.00013 0.00004 2.54696 R16 2.54239 0.00021 0.00032 -0.00005 0.00027 2.54265 R17 2.60469 0.00016 0.00044 0.00000 0.00044 2.60512 R18 2.92022 -0.00018 -0.00154 -0.00034 -0.00189 2.91833 R19 2.72365 0.00011 0.00013 -0.00025 -0.00012 2.72353 R20 2.07160 -0.00017 -0.00039 -0.00016 -0.00055 2.07106 R21 2.90252 0.00018 -0.00024 0.00049 0.00025 2.90277 R22 2.67392 0.00028 0.00067 -0.00001 0.00065 2.67457 R23 2.07622 0.00008 0.00039 -0.00017 0.00022 2.07644 R24 2.92194 0.00049 0.00310 0.00064 0.00374 2.92568 R25 2.62995 -0.00047 -0.00048 -0.00024 -0.00073 2.62923 R26 2.08738 -0.00014 -0.00052 0.00013 -0.00040 2.08698 R27 2.77428 -0.00024 0.00063 -0.00006 0.00057 2.77485 R28 2.67424 -0.00020 -0.00048 -0.00006 -0.00054 2.67370 R29 2.07252 0.00007 -0.00035 0.00013 -0.00021 2.07231 R30 1.90699 -0.00016 -0.00008 -0.00001 -0.00009 1.90690 R31 1.90630 -0.00019 -0.00007 -0.00008 -0.00015 1.90615 R32 1.83197 0.00012 0.00031 -0.00010 0.00021 1.83218 R33 1.86163 0.00040 0.00031 0.00054 0.00085 1.86248 R34 3.00171 -0.00002 0.00001 0.00055 0.00056 3.00227 R35 1.83804 0.00024 0.00040 0.00023 0.00064 1.83867 R36 3.01689 0.00058 0.00173 0.00053 0.00226 3.01915 R37 1.87225 -0.00222 -0.00451 -0.00054 -0.00505 1.86720 R38 3.02127 -0.00001 0.00050 0.00027 0.00077 3.02205 R39 1.83618 0.00018 0.00031 0.00017 0.00048 1.83666 R40 2.99612 0.00088 0.00168 0.00089 0.00256 2.99868 R41 1.87233 -0.00179 -0.00242 -0.00065 -0.00307 1.86926 R42 2.80000 -0.00066 -0.00106 -0.00016 -0.00123 2.79877 R43 2.78502 0.00003 0.00035 0.00000 0.00035 2.78537 R44 2.81781 -0.00182 -0.00339 -0.00039 -0.00378 2.81403 R45 3.01073 -0.00009 0.00060 0.00034 0.00094 3.01167 R46 3.13000 0.00083 -0.00265 0.00144 -0.00120 3.12879 R47 3.09675 -0.00107 -0.00216 0.00019 -0.00197 3.09478 R48 3.13101 -0.00031 -0.00155 0.00042 -0.00113 3.12988 R49 3.00749 0.00159 0.00680 -0.00033 0.00647 3.01395 A1 2.24298 -0.00021 -0.00043 0.00000 -0.00044 2.24255 A2 2.01843 0.00011 0.00024 0.00014 0.00036 2.01879 A3 2.02177 0.00010 0.00023 -0.00015 0.00007 2.02184 A4 1.98781 -0.00020 0.00001 -0.00018 -0.00015 1.98766 A5 2.19497 0.00013 0.00041 0.00021 0.00063 2.19560 A6 2.10033 0.00007 -0.00045 -0.00003 -0.00047 2.09985 A7 1.87035 0.00041 -0.00019 0.00143 0.00124 1.87159 A8 1.92993 -0.00013 0.00018 0.00016 0.00034 1.93026 A9 1.95337 -0.00016 0.00115 -0.00012 0.00103 1.95440 A10 1.90679 -0.00027 -0.00100 -0.00269 -0.00369 1.90310 A11 1.89173 -0.00006 0.00086 0.00014 0.00101 1.89273 A12 1.91047 0.00021 -0.00102 0.00099 -0.00003 1.91043 A13 2.02565 -0.00007 -0.00016 0.00001 -0.00016 2.02550 A14 2.31545 0.00017 0.00038 0.00021 0.00060 2.31605 A15 1.94200 -0.00010 -0.00019 -0.00023 -0.00042 1.94158 A16 2.13362 -0.00011 -0.00024 0.00000 -0.00024 2.13338 A17 2.07757 0.00004 0.00005 0.00006 0.00011 2.07768 A18 2.07188 0.00007 0.00018 -0.00005 0.00013 2.07201 A19 2.20079 0.00016 0.00022 -0.00006 0.00016 2.20095 A20 1.83573 0.00021 0.00036 0.00026 0.00061 1.83634 A21 2.24644 -0.00037 -0.00050 -0.00019 -0.00069 2.24575 A22 1.98580 -0.00026 -0.00105 0.00022 -0.00086 1.98494 A23 1.93443 -0.00017 0.00077 0.00019 0.00095 1.93538 A24 1.89429 0.00021 -0.00021 0.00041 0.00021 1.89450 A25 1.84501 0.00018 -0.00124 -0.00041 -0.00162 1.84339 A26 1.92896 0.00006 0.00354 -0.00035 0.00319 1.93215 A27 1.87211 -0.00001 -0.00185 -0.00010 -0.00197 1.87014 A28 1.77132 -0.00004 -0.00147 0.00117 -0.00028 1.77104 A29 1.94061 -0.00010 0.00043 -0.00014 0.00029 1.94090 A30 1.96618 0.00009 0.00032 0.00026 0.00058 1.96676 A31 1.88242 0.00017 0.00083 -0.00044 0.00038 1.88280 A32 1.94860 -0.00012 -0.00039 -0.00080 -0.00120 1.94740 A33 1.94613 -0.00001 0.00017 -0.00001 0.00016 1.94629 A34 1.75601 -0.00006 0.00161 -0.00098 0.00066 1.75667 A35 1.96623 0.00025 0.00354 -0.00111 0.00243 1.96866 A36 1.87784 0.00006 -0.00078 0.00058 -0.00022 1.87762 A37 2.01609 -0.00009 -0.00132 0.00025 -0.00108 2.01501 A38 1.87538 -0.00008 -0.00053 -0.00014 -0.00068 1.87470 A39 1.95735 -0.00006 -0.00224 0.00124 -0.00099 1.95637 A40 1.98332 -0.00077 -0.00388 0.00018 -0.00371 1.97961 A41 1.86051 -0.00001 0.00220 -0.00000 0.00224 1.86274 A42 1.91261 0.00025 0.00156 0.00032 0.00185 1.91446 A43 1.87597 0.00048 0.00348 -0.00076 0.00269 1.87866 A44 1.89977 0.00016 0.00018 0.00016 0.00034 1.90011 A45 1.93130 -0.00012 -0.00359 0.00008 -0.00351 1.92779 A46 2.06968 0.00008 0.00031 0.00026 0.00055 2.07023 A47 2.08942 -0.00009 -0.00019 -0.00020 -0.00040 2.08902 A48 2.08869 0.00002 0.00009 0.00015 0.00023 2.08892 A49 2.06689 0.00011 0.00033 -0.00011 0.00022 2.06711 A50 1.95248 -0.00003 0.00000 0.00010 0.00010 1.95258 A51 1.81247 0.00019 0.00019 0.00023 0.00043 1.81290 A52 1.84665 -0.00010 -0.00041 -0.00008 -0.00048 1.84617 A53 2.21197 0.00090 0.00216 0.00034 0.00253 2.21450 A54 2.21722 -0.00078 -0.00129 0.00021 -0.00105 2.21617 A55 1.88898 -0.00021 -0.00046 -0.00071 -0.00117 1.88781 A56 1.84988 -0.00030 -0.00262 0.00110 -0.00152 1.84836 A57 1.97275 -0.00010 0.00045 -0.00087 -0.00042 1.97233 A58 1.90746 -0.00012 0.00216 0.00071 0.00287 1.91033 A59 1.93018 -0.00026 -0.00077 -0.00066 -0.00143 1.92876 A60 1.89655 -0.00005 0.00073 0.00051 0.00125 1.89780 A61 1.92521 -0.00003 -0.00010 0.00052 0.00051 1.92572 A62 2.10076 -0.00075 -0.00436 -0.00112 -0.00548 2.09528 A63 1.97383 0.00204 0.01101 0.00029 0.01130 1.98514 A64 2.23073 -0.00160 -0.01110 -0.00003 -0.01113 2.21961 A65 1.80790 -0.00022 -0.00037 -0.00104 -0.00142 1.80648 A66 2.02194 -0.00039 -0.00178 0.00044 -0.00135 2.02059 A67 1.81708 0.00016 -0.00085 0.00034 -0.00053 1.81655 A68 2.08300 0.00007 -0.00148 0.00024 -0.00125 2.08176 A69 1.80597 0.00028 0.00041 -0.00057 -0.00016 1.80581 A70 1.89923 0.00018 0.00427 0.00050 0.00476 1.90400 A71 2.06932 -0.00056 -0.00177 -0.00127 -0.00302 2.06630 A72 1.79361 0.00010 -0.00052 0.00063 0.00010 1.79370 A73 1.68470 0.00076 0.00387 0.00202 0.00590 1.69060 A74 2.04906 0.00009 -0.00044 0.00003 -0.00041 2.04865 A75 2.00301 -0.00017 0.00055 -0.00068 -0.00012 2.00289 A76 1.81201 -0.00007 -0.00109 -0.00027 -0.00135 1.81065 A77 2.06466 0.00037 0.00086 0.00084 0.00173 2.06639 A78 1.83480 -0.00051 -0.00073 0.00023 -0.00049 1.83431 A79 1.76481 0.00011 -0.00335 0.00117 -0.00217 1.76264 A80 1.91746 0.00065 0.00556 -0.00004 0.00552 1.92297 A81 2.03789 -0.00075 -0.00147 -0.00135 -0.00280 2.03509 A82 1.81779 0.00006 -0.00171 -0.00088 -0.00260 1.81519 D1 -0.00005 -0.00008 -0.00074 -0.00140 -0.00214 -0.00219 D2 -3.14107 0.00008 0.00045 -0.00002 0.00043 -3.14064 D3 -0.00000 0.00008 0.00034 0.00117 0.00151 0.00151 D4 3.14102 -0.00008 -0.00085 -0.00021 -0.00106 3.13996 D5 0.01193 0.00008 0.00054 0.00013 0.00067 0.01259 D6 3.14025 0.00004 0.00039 0.00016 0.00056 3.14080 D7 -0.01523 -0.00007 -0.00058 0.00008 -0.00050 -0.01573 D8 -3.03364 -0.00009 -0.00525 -0.00383 -0.00909 -3.04273 D9 3.13884 -0.00003 -0.00045 0.00005 -0.00040 3.13844 D10 0.12043 -0.00005 -0.00512 -0.00387 -0.00899 0.11144 D11 -3.10637 -0.00000 0.00038 -0.00296 -0.00257 -3.10894 D12 1.10049 0.00007 0.00214 -0.00272 -0.00059 1.09990 D13 -0.95112 0.00005 0.00408 -0.00296 0.00112 -0.94999 D14 -1.02974 -0.00015 -0.00084 -0.00526 -0.00610 -1.03583 D15 -3.10607 -0.00008 0.00092 -0.00502 -0.00411 -3.11018 D16 1.12551 -0.00010 0.00285 -0.00526 -0.00240 1.12311 D17 1.10518 -0.00009 -0.00122 -0.00396 -0.00517 1.10001 D18 -0.97115 -0.00002 0.00054 -0.00372 -0.00319 -0.97434 D19 -3.02275 -0.00003 0.00248 -0.00396 -0.00148 -3.02423 D20 3.11670 0.00037 0.02025 0.00793 0.02818 -3.13831 D21 1.02520 0.00043 0.02070 0.00841 0.02911 1.05431 D22 -1.05538 0.00037 0.02201 0.00868 0.03069 -1.02469 D23 3.12100 0.00004 0.00027 0.00140 0.00168 3.12268 D24 -0.00421 0.00002 0.00074 0.00077 0.00150 -0.00270 D25 -0.03597 0.00004 0.00335 0.00085 0.00420 -0.03177 D26 3.12201 0.00002 0.00382 0.00021 0.00402 3.12603 D27 0.00449 -0.00001 -0.00122 -0.00100 -0.00222 0.00227 D28 3.12471 0.00002 0.00238 -0.00009 0.00229 3.12701 D29 -3.12497 -0.00002 -0.00365 -0.00057 -0.00421 -3.12918 D30 -0.00474 0.00002 -0.00005 0.00035 0.00030 -0.00445 D31 -3.13091 -0.00006 -0.00326 0.00024 -0.00302 -3.13393 D32 -0.00414 -0.00006 -0.00030 -0.00030 -0.00059 -0.00473 D33 3.01140 0.00001 0.00160 -0.00009 0.00151 3.01291 D34 0.15329 0.00000 0.00089 -0.00091 -0.00002 0.15327 D35 -0.14653 0.00003 0.00113 0.00055 0.00168 -0.14485 D36 -3.00464 0.00002 0.00043 -0.00027 0.00015 -3.00448 D37 0.00227 0.00002 0.00012 0.00028 0.00040 0.00267 D38 -3.12352 0.00001 0.00057 -0.00033 0.00024 -3.12328 D39 -0.00236 -0.00003 0.00069 0.00010 0.00079 -0.00157 D40 -3.11753 -0.00008 -0.00376 -0.00104 -0.00480 -3.12233 D41 0.01124 0.00003 0.00034 -0.00025 0.00010 0.01134 D42 3.02916 0.00021 0.00535 0.00369 0.00903 3.03819 D43 3.13070 0.00007 0.00407 0.00070 0.00478 3.13549 D44 -0.13456 0.00025 0.00908 0.00465 0.01372 -0.12084 D45 -1.58156 0.00020 0.01676 -0.00165 0.01511 -1.56645 D46 2.70360 0.00007 0.01640 -0.00170 0.01470 2.71830 D47 0.50445 0.00009 0.01558 -0.00178 0.01380 0.51825 D48 0.54511 -0.00004 0.01623 -0.00156 0.01466 0.55977 D49 -1.45292 -0.00018 0.01588 -0.00161 0.01425 -1.43866 D50 2.63111 -0.00016 0.01505 -0.00169 0.01335 2.64447 D51 2.56535 0.00007 0.01509 -0.00208 0.01303 2.57838 D52 0.56733 -0.00006 0.01474 -0.00213 0.01262 0.57995 D53 -1.63182 -0.00004 0.01391 -0.00221 0.01172 -1.62011 D54 1.96761 -0.00024 -0.03032 0.00267 -0.02763 1.93998 D55 -0.19178 0.00007 -0.02869 0.00255 -0.02610 -0.21788 D56 -2.25046 -0.00009 -0.03125 0.00321 -0.02802 -2.27848 D57 -0.65946 0.00010 0.00095 0.00041 0.00133 -0.65814 D58 -2.81630 0.00012 -0.00029 0.00128 0.00098 -2.81532 D59 1.30058 -0.00000 0.00075 0.00003 0.00078 1.30136 D60 1.38142 0.00003 0.00107 0.00062 0.00168 1.38309 D61 -0.77542 0.00006 -0.00017 0.00150 0.00133 -0.77409 D62 -2.94172 -0.00007 0.00088 0.00025 0.00113 -2.94060 D63 -2.75793 0.00006 0.00159 -0.00020 0.00137 -2.75656 D64 1.36842 0.00009 0.00034 0.00067 0.00102 1.36944 D65 -0.79788 -0.00004 0.00139 -0.00058 0.00082 -0.79706 D66 -1.28503 0.00002 0.01628 -0.00185 0.01443 -1.27059 D67 3.07054 0.00002 0.01735 -0.00293 0.01441 3.08495 D68 0.92519 0.00006 0.01718 -0.00163 0.01555 0.94074 D69 2.63888 0.00013 -0.01426 -0.00011 -0.01436 2.62452 D70 0.57575 -0.00002 -0.01776 0.00073 -0.01701 0.55873 D71 -1.51489 -0.00000 -0.01560 0.00046 -0.01513 -1.53003 D72 -1.52235 0.00035 -0.00950 -0.00200 -0.01150 -1.53385 D73 2.69771 0.00019 -0.01299 -0.00117 -0.01416 2.68355 D74 0.60706 0.00021 -0.01084 -0.00144 -0.01228 0.59479 D75 0.67695 0.00013 -0.01387 -0.00028 -0.01416 0.66278 D76 -1.38619 -0.00002 -0.01736 0.00055 -0.01682 -1.40300 D77 2.80635 -0.00001 -0.01521 0.00028 -0.01493 2.79142 D78 3.09946 -0.00001 0.01102 0.00450 0.01553 3.11499 D79 1.09485 -0.00004 0.00725 0.00641 0.01366 1.10850 D80 -1.06195 0.00020 0.01094 0.00535 0.01628 -1.04567 D81 -2.42634 -0.00001 0.00165 -0.00224 -0.00061 -2.42696 D82 0.86390 -0.00012 -0.00412 -0.00695 -0.01109 0.85281 D83 -0.37214 -0.00016 0.00437 -0.00264 0.00175 -0.37039 D84 2.91811 -0.00027 -0.00140 -0.00735 -0.00873 2.90938 D85 1.72033 0.00006 0.00219 -0.00289 -0.00071 1.71962 D86 -1.27261 -0.00005 -0.00358 -0.00760 -0.01119 -1.28380 D87 -0.24543 -0.00005 0.02939 -0.00230 0.02712 -0.21831 D88 -2.37781 0.00059 0.03085 -0.00208 0.02878 -2.34903 D89 1.83308 0.00018 0.03058 -0.00186 0.02874 1.86182 D90 0.53447 0.00037 0.03448 -0.00435 0.03010 0.56458 D91 2.84940 -0.00002 0.03071 -0.00460 0.02613 2.87553 D92 -1.34933 0.00009 0.03441 -0.00349 0.03093 -1.31840 D93 -2.73457 -0.00029 -0.02652 0.00391 -0.02264 -2.75720 D94 1.26964 0.00040 -0.02252 0.00408 -0.01842 1.25122 D95 -0.84246 -0.00009 -0.02748 0.00374 -0.02373 -0.86619 D96 0.36892 -0.00021 0.02286 -0.00733 0.01553 0.38445 D97 -1.92355 0.00001 0.02532 -0.00696 0.01835 -1.90520 D98 2.51290 -0.00013 0.02550 -0.00734 0.01816 2.53106 D99 1.32200 0.00046 -0.00461 -0.00242 -0.00704 1.31497 D100 -0.82547 -0.00024 -0.01201 -0.00311 -0.01510 -0.84057 D101 -2.71273 -0.00019 -0.00876 -0.00264 -0.01141 -2.72414 D102 2.84589 -0.00054 0.03115 -0.01049 0.02067 2.86656 D103 0.54134 0.00006 0.03436 -0.00934 0.02501 0.56635 D104 -1.68983 0.00029 0.03482 -0.00822 0.02661 -1.66322 D105 -3.12196 0.00058 0.01730 0.00004 0.01734 -3.10462 D106 1.27599 0.00067 0.01789 0.00124 0.01911 1.29510 D107 -0.95604 0.00031 0.01693 0.00103 0.01799 -0.93806 D108 1.29854 -0.00014 -0.00465 -0.00036 -0.00501 1.29353 D109 -0.94068 -0.00066 -0.00880 -0.00152 -0.01032 -0.95101 D110 -3.13617 -0.00016 -0.00915 0.00069 -0.00845 3.13856 D111 -2.97311 0.00016 0.06004 -0.01054 0.04952 -2.92359 D112 -0.78020 -0.00009 0.06078 -0.01107 0.04969 -0.73052 D113 1.47917 -0.00015 0.05972 -0.01173 0.04799 1.52716 D114 -2.88486 -0.00003 -0.04442 0.01009 -0.03432 -2.91918 D115 -0.61938 0.00004 -0.04693 0.01124 -0.03572 -0.65509 D116 1.49779 0.00046 -0.04205 0.00971 -0.03232 1.46547 Item Value Threshold Converged? Maximum Force 0.002219 0.002500 YES RMS Force 0.000392 0.001667 YES Maximum Displacement 0.521767 0.010000 NO RMS Displacement 0.125856 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361118 0.000000 3 C 6.935784 4.380506 0.000000 4 C 2.670523 2.122126 5.886803 0.000000 5 C 2.307478 3.519132 7.135016 1.410954 0.000000 6 C 2.223732 2.203695 5.142255 1.398050 2.382862 7 C 6.474786 4.053863 1.520933 5.591792 6.886784 8 C 5.946166 4.679087 2.566803 5.736677 6.871033 9 C 4.411565 3.757525 3.201171 4.389814 5.424215 10 C 4.415636 2.552362 3.356562 3.640627 4.885641 11 N 3.538924 4.287811 8.110621 2.419813 1.352440 12 N 1.338049 4.436275 7.579896 2.377750 1.347793 13 N 1.338769 3.523873 5.749748 2.445791 2.816393 14 N 4.031268 1.312598 5.497622 1.382230 2.558617 15 N 3.563247 1.384789 4.047948 2.206036 3.522859 16 O 6.478516 5.410479 3.761587 6.451589 7.564663 17 O 4.013229 4.644891 4.536331 4.774801 5.554610 18 O 13.113588 10.936866 7.323309 12.129315 13.072912 19 O 11.350938 9.652750 5.721534 10.731087 11.669974 20 O 9.365930 5.543500 3.868615 7.365496 8.606535 21 O 11.986643 9.044241 5.079436 10.771263 12.026192 22 O 13.245212 10.915096 6.784903 12.343972 13.444344 23 O 8.380592 5.575978 3.085617 6.896134 7.959660 24 O 9.870992 7.631743 3.337594 9.042853 10.187989 25 O 5.694337 2.775551 2.439992 4.467904 5.827970 26 O 7.772043 4.460728 1.455882 6.260754 7.574983 27 O 11.401879 8.780712 5.068548 10.212486 11.304437 28 O 10.116701 6.884116 3.453778 8.619571 9.865951 29 P 12.306943 10.092956 6.161439 11.390792 12.419377 30 P 8.710477 5.401915 2.642593 7.073804 8.294031 31 P 10.688633 7.937668 3.938599 9.522736 10.716653 32 H 1.087651 5.395386 7.613070 3.757890 3.270575 33 H 5.419904 1.080033 4.040718 3.177747 4.553314 34 H 7.676674 5.451211 1.094129 6.856649 8.051809 35 H 6.223288 3.973415 1.093073 5.215581 6.373539 36 H 7.433085 4.787637 2.138867 6.480298 7.813096 37 H 6.436970 5.495960 2.677905 6.427918 7.480949 38 H 4.257480 3.685014 2.960236 4.161658 5.128685 39 H 4.603849 3.112707 4.248612 4.047347 5.211892 40 H 3.835776 5.268220 8.959767 3.317434 2.038277 41 H 4.350050 4.100170 8.019883 2.628567 2.048907 42 H 7.433707 6.148027 3.908990 7.331214 8.480665 43 H 3.042326 4.368521 5.058387 4.095687 4.718283 44 H 12.648300 10.653624 7.246771 11.711320 12.580567 45 H 10.625048 8.937186 4.879735 10.049943 11.028832 46 H 9.153102 5.330503 4.331285 7.026696 8.193782 47 H 12.670135 9.903292 5.825456 11.563012 12.785260 6 7 8 9 10 6 C 0.000000 7 C 4.649661 0.000000 8 C 4.534862 1.544316 0.000000 9 C 3.107778 2.384986 1.536081 0.000000 10 C 2.547904 2.344409 2.373915 1.548203 0.000000 11 N 3.647161 7.971118 8.096924 6.692924 6.054729 12 N 2.680390 7.249315 6.941700 5.417044 5.184175 13 N 1.345514 5.176953 4.647565 3.118261 3.107879 14 N 2.294673 5.303987 5.817545 4.713723 3.667652 15 N 1.378572 3.465887 3.669699 2.522001 1.468385 16 O 5.185662 2.443200 1.415321 2.386923 2.908101 17 O 3.381963 3.645393 2.439556 1.391327 2.486790 18 O 11.745271 8.726855 9.354466 10.082758 10.599160 19 O 10.125738 7.012193 7.339492 8.114721 8.874388 20 O 7.316848 4.832217 6.279580 6.667904 6.122814 21 O 10.186254 6.007998 6.926720 8.085121 8.272312 22 O 11.740566 7.926271 8.506488 9.567837 10.102611 23 O 6.694092 4.541200 5.555727 5.798107 5.819303 24 O 8.322791 4.458750 5.023747 6.056859 6.600233 25 O 3.654300 1.441228 2.379181 2.379007 1.414860 26 O 5.776441 2.396862 3.806037 4.378049 4.084355 27 O 9.790773 6.431153 7.271858 8.081130 8.403343 28 O 8.219699 4.622027 5.829304 6.653628 6.596042 29 P 10.871603 7.469725 8.060463 8.934256 9.482155 30 P 6.796271 3.916082 5.196882 5.680950 5.481027 31 P 8.968621 5.125475 6.016279 7.001587 7.272048 32 H 3.212056 7.117617 6.384459 4.885028 5.132273 33 H 3.227222 3.769552 4.716679 4.123822 2.823991 34 H 6.039580 2.163594 2.821058 3.750381 4.216334 35 H 4.544241 2.180015 2.869868 3.001908 3.270834 36 H 5.567907 1.095955 2.186957 3.306454 3.122997 37 H 5.232426 2.213879 1.098807 2.192803 3.346239 38 H 3.026566 2.699854 2.145682 1.104381 2.154042 39 H 2.945677 2.993987 2.839872 2.177982 1.096619 40 H 4.419959 8.844271 8.875842 7.427709 6.908066 41 H 4.001408 7.967320 8.282806 6.972387 6.196131 42 H 6.098591 2.705179 1.949021 3.235306 3.732793 43 H 2.722886 4.272527 3.267923 1.912759 2.661652 44 H 11.376740 8.699831 9.281004 9.875862 10.422835 45 H 9.368782 6.105070 6.386491 7.219597 8.004342 46 H 7.150840 5.311112 6.715870 6.898366 6.291244 47 H 10.949667 6.782973 7.575128 8.756304 9.062273 11 12 13 14 15 11 N 0.000000 12 N 2.323215 0.000000 13 N 4.167850 2.410887 0.000000 14 N 3.072547 3.718831 3.589967 0.000000 15 N 4.625531 4.037231 2.455396 2.261080 0.000000 16 O 8.823155 7.556506 5.175374 6.572428 4.354933 17 O 6.896108 5.225918 2.837379 5.413497 3.274240 18 O 13.704166 13.530320 12.250840 11.646372 10.951339 19 O 12.484552 11.946787 10.442092 10.454605 9.389449 20 O 9.086014 9.526791 8.385214 6.333593 6.177731 21 O 12.834305 12.575171 10.822424 10.111454 9.026399 22 O 14.247830 13.852945 12.200026 11.857409 10.777961 23 O 8.561413 8.638269 7.496956 6.253691 5.832280 24 O 11.106353 10.551192 8.760904 8.653664 7.344838 25 O 6.857173 6.329903 4.423852 4.072144 2.327462 26 O 8.384690 8.236760 6.625357 5.557131 4.560459 27 O 11.995113 11.849646 10.414093 9.621645 8.836658 28 O 10.569773 10.544014 9.021723 7.856784 7.072009 29 P 13.166019 12.837263 11.343520 10.932223 9.998594 30 P 8.946072 9.033297 7.686010 6.285654 5.706440 31 P 11.515202 11.241195 9.586240 8.932394 7.898966 32 H 4.379906 2.057705 2.060278 5.117962 4.483340 33 H 5.204175 5.513285 4.505978 2.132569 2.143324 34 H 9.057165 8.399751 6.498345 6.546485 5.023143 35 H 7.326379 6.800827 5.138702 4.929475 3.634489 36 H 8.871005 8.211666 6.114811 6.084222 4.319009 37 H 8.708979 7.465841 5.214702 6.570234 4.495699 38 H 6.345111 5.154073 3.097670 4.500547 2.598231 39 H 6.386384 5.425794 3.331798 4.146925 2.097669 40 H 1.009088 2.505306 4.712711 4.071960 5.510471 41 H 1.008691 3.235032 4.772416 2.795708 4.730640 42 H 9.721533 8.504839 6.129178 7.360277 5.189950 43 H 6.069741 4.284584 1.928997 4.927165 2.997307 44 H 13.174263 13.018014 11.859309 11.278654 10.672456 45 H 11.906839 11.281258 9.663019 9.800990 8.601354 46 H 8.552024 9.184279 8.275747 5.943542 6.116107 47 H 13.606220 13.285879 11.522886 10.953824 9.833233 16 17 18 19 20 16 O 0.000000 17 O 2.699420 0.000000 18 O 10.447499 11.172327 0.000000 19 O 8.404550 9.068223 2.502396 0.000000 20 O 7.242688 8.058601 6.840041 6.588610 0.000000 21 O 7.612103 9.268392 4.586748 4.188858 4.769388 22 O 9.334738 10.617375 2.600700 2.657115 6.827650 23 O 6.833454 7.103621 5.443139 4.731061 2.640357 24 O 5.966887 7.151805 4.564075 2.874334 4.783855 25 O 3.026468 3.603808 9.714159 8.157554 4.899248 26 O 4.804444 5.756981 7.134915 5.988092 2.494831 27 O 8.321320 9.285749 2.558373 2.554558 4.530305 28 O 6.767872 7.980830 5.092556 4.586753 2.435933 29 P 9.065612 10.011828 1.588732 1.597664 6.173287 30 P 6.296747 7.054474 5.947375 5.252692 1.599198 31 P 6.934165 8.214377 4.066606 3.257830 3.997275 32 H 6.824290 4.207242 13.657818 11.784840 10.280055 33 H 5.424100 5.186757 10.514863 9.368292 4.696274 34 H 3.948013 4.952440 6.625835 4.850170 4.316722 35 H 4.226145 4.314459 7.383172 5.777202 4.121257 36 H 2.549658 4.425614 8.846759 7.216750 4.873579 37 H 2.085945 2.883001 8.715221 6.555184 6.534262 38 H 3.318249 2.076345 9.424395 7.497086 6.334560 39 H 2.827189 2.612264 11.553781 9.792143 6.921631 40 H 9.600256 7.512650 14.359441 13.130313 9.992699 41 H 9.056119 7.353002 13.440088 12.377818 8.566053 42 H 0.969548 3.605160 10.177861 8.142011 7.285483 43 H 3.611756 0.985580 11.659527 9.617622 8.360218 44 H 10.453508 10.942452 0.972985 2.519900 6.854834 45 H 7.426340 8.166661 3.347002 0.988080 6.182328 46 H 7.746536 8.273522 7.177309 7.029178 0.971921 47 H 8.256186 9.886676 4.119297 3.862569 5.644435 21 22 23 24 25 21 O 0.000000 22 O 2.875820 0.000000 23 O 4.809884 5.920084 0.000000 24 O 2.642532 3.523385 3.580618 0.000000 25 O 7.073316 9.113280 4.952512 5.688428 0.000000 26 O 4.584110 6.652436 2.621641 3.567163 2.851264 27 O 2.560053 2.557117 3.482567 2.565528 7.380668 28 O 2.454981 4.531357 2.638254 2.624549 5.369237 29 P 3.279973 1.481048 4.850826 3.119336 8.567491 30 P 4.071640 5.867077 1.473955 3.372177 4.344516 31 P 1.586834 3.092141 3.369307 1.489119 6.171108 32 H 12.629842 13.762572 9.152267 10.406918 6.468387 33 H 8.357841 10.400815 5.153601 7.211115 2.492756 34 H 4.406122 5.900388 3.252185 2.385377 3.387305 35 H 5.797624 7.200599 2.808986 3.829562 2.698135 36 H 5.601864 7.766761 5.011030 4.458596 2.051790 37 H 6.589559 7.854709 5.450748 4.448298 3.313517 38 H 7.893663 9.162733 5.111025 5.708403 2.773965 39 H 8.960924 10.905380 6.841741 7.409074 2.070947 40 H 13.691650 14.994849 9.337772 11.885818 7.776521 41 H 12.555771 14.037312 8.230181 10.983913 6.811510 42 H 7.107028 8.853491 6.964914 5.632798 3.560707 43 H 9.960905 11.283936 7.371621 7.816264 3.965131 44 H 5.200139 3.422467 5.177755 4.764070 9.624222 45 H 3.855133 2.967911 4.347128 2.047795 7.300318 46 H 5.620789 7.470496 2.700759 5.465974 5.189458 47 H 0.989168 2.046817 5.435244 2.966273 7.917590 26 27 28 29 30 26 O 0.000000 27 O 4.694870 0.000000 28 O 2.556802 2.547506 0.000000 29 P 6.065390 1.655686 4.076709 0.000000 30 P 1.593708 3.574562 1.656260 5.109578 0.000000 31 P 3.582091 1.637688 1.594916 2.757996 2.911917 32 H 8.568173 12.038400 10.872312 12.837352 9.525896 33 H 3.810138 8.250499 6.178179 9.649688 4.749734 34 H 2.087101 4.455008 3.225595 5.355378 2.894866 35 H 2.078809 5.320098 3.996769 6.378608 2.872522 36 H 2.574171 6.458696 4.491251 7.503161 4.108636 37 H 4.066699 6.808564 5.724714 7.408000 5.253742 38 H 4.177194 7.552687 6.334957 8.387305 5.249939 39 H 4.908366 9.308897 7.405815 10.377280 6.384405 40 H 9.291637 12.754682 11.438202 13.872545 9.811678 41 H 8.120814 11.703603 10.221470 12.950763 8.579591 42 H 4.869586 8.055123 6.552108 8.727192 6.320877 43 H 6.202384 9.811979 8.504722 10.584141 7.430036 44 H 7.129408 2.878934 5.314945 2.163113 5.910741 45 H 5.268448 2.619910 4.136934 2.140174 4.745855 46 H 3.070284 5.047365 3.248895 6.678280 2.142710 47 H 5.458886 2.614537 3.299753 2.814607 4.883359 31 32 33 34 35 31 P 0.000000 32 H 11.328338 0.000000 33 H 7.355477 6.437425 0.000000 34 H 3.264406 8.258649 5.134721 0.000000 35 H 4.472059 6.909566 3.836943 1.785717 0.000000 36 H 4.993138 8.068604 4.328659 2.507922 3.064491 37 H 5.631043 6.775612 5.552900 2.528149 2.919490 38 H 6.653958 4.768828 4.111835 3.498358 2.410992 39 H 8.084044 5.241562 3.372505 5.045206 4.306166 40 H 12.334862 4.485288 6.201349 9.869425 8.129516 41 H 11.264791 5.268350 4.876158 9.003030 7.263237 42 H 6.593477 7.770961 6.034975 3.886534 4.558564 43 H 8.829352 3.233942 5.085707 5.585388 4.667841 44 H 4.413667 13.178548 10.304442 6.610862 7.162270 45 H 2.802694 11.054630 8.662657 3.951317 5.000906 46 H 4.736702 10.102600 4.536326 4.886594 4.358297 47 H 2.122467 13.268642 9.257697 5.046395 6.486472 36 37 38 39 40 36 H 0.000000 37 H 2.780288 0.000000 38 H 3.761190 2.412234 0.000000 39 H 3.502697 3.891376 3.045452 0.000000 40 H 9.773063 9.435674 7.045032 7.222534 0.000000 41 H 8.822192 8.920788 6.601137 6.581756 1.744678 42 H 2.469086 2.297953 4.051600 3.678078 10.515649 43 H 5.131266 3.732144 2.299106 2.789569 6.631523 44 H 8.938442 8.635220 9.134176 11.419239 13.784995 45 H 6.303173 5.593899 6.660560 8.892458 12.578111 46 H 5.499995 7.001491 6.474838 7.127235 9.434897 47 H 6.407047 7.124805 8.528922 9.762965 14.437996 41 42 43 44 45 41 H 0.000000 42 H 9.913546 0.000000 43 H 6.603747 4.545354 0.000000 44 H 12.923799 10.267890 11.363130 0.000000 45 H 11.832798 7.156335 8.755463 3.387273 0.000000 46 H 7.968234 7.890895 8.465920 7.081093 6.682021 47 H 13.350267 7.712117 10.598289 4.848604 3.684556 46 47 46 H 0.000000 47 H 6.450731 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.375449 0.218724 1.950881 2 6 0 -3.777410 -1.061478 -1.309583 3 6 0 0.121902 0.726488 -0.422240 4 6 0 -5.350397 -1.385025 0.077662 5 6 0 -6.404707 -1.835402 0.900087 6 6 0 -4.903240 -0.081214 0.311484 7 6 0 -0.840227 1.720842 -1.053750 8 6 0 -1.393626 2.766384 -0.061024 9 6 0 -2.652955 2.057167 0.459215 10 6 0 -3.147253 1.365894 -0.834903 11 7 0 -6.947495 -3.067010 0.767369 12 7 0 -6.902431 -1.006054 1.838703 13 7 0 -5.382206 0.766727 1.239921 14 7 0 -4.631862 -1.986248 -0.938605 15 7 0 -3.876301 0.115637 -0.586906 16 8 0 -1.803639 3.942953 -0.732370 17 8 0 -3.557678 2.931645 1.052978 18 8 0 6.613930 -1.578465 2.062036 19 8 0 4.957246 0.219924 2.594182 20 8 0 1.513912 -2.263480 -2.444264 21 8 0 5.073110 0.784169 -1.554882 22 8 0 6.806838 0.650248 0.735662 23 8 0 1.521220 -1.957230 0.178263 24 8 0 3.331320 1.123973 0.403096 25 8 0 -1.995207 1.047471 -1.592018 26 8 0 0.587115 -0.156389 -1.482286 27 8 0 4.849571 -0.942489 0.321965 28 8 0 3.092623 -0.665586 -1.501835 29 15 0 5.908998 -0.305852 1.423602 30 15 0 1.615606 -1.327941 -1.151259 31 15 0 4.022103 0.187831 -0.526384 32 1 0 -6.810051 0.849714 2.722864 33 1 0 -3.037473 -1.161507 -2.089941 34 1 0 0.981234 1.245542 0.012790 35 1 0 -0.363535 0.118831 0.345818 36 1 0 -0.333102 2.212565 -1.891694 37 1 0 -0.690916 2.991153 0.753258 38 1 0 -2.325804 1.263249 1.153710 39 1 0 -3.796503 2.050015 -1.394390 40 1 0 -7.619641 -3.375463 1.453908 41 1 0 -6.513281 -3.741086 0.155375 42 1 0 -1.009528 4.420477 -1.017647 43 1 0 -4.328179 2.380101 1.324076 44 1 0 6.045329 -2.050726 2.694777 45 1 0 4.232257 0.768646 2.207402 46 1 0 1.063079 -3.096683 -2.227117 47 1 0 5.904851 1.004974 -1.067127 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2403176 0.0486233 0.0465020 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3987.6575458384 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67091880 A.U. after 13 cycles Convg = 0.6327D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002259927 RMS 0.000286581 Step number 39 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.07D+00 RLast= 1.81D-01 DXMaxT set to 2.56D-01 Eigenvalues --- 0.00141 0.00277 0.00372 0.00573 0.00606 Eigenvalues --- 0.00889 0.01130 0.01215 0.01403 0.01860 Eigenvalues --- 0.02113 0.02185 0.02241 0.02330 0.02377 Eigenvalues --- 0.02427 0.02579 0.02872 0.02959 0.03157 Eigenvalues --- 0.03341 0.03754 0.04273 0.04312 0.04624 Eigenvalues --- 0.04967 0.05140 0.05215 0.05393 0.05444 Eigenvalues --- 0.05520 0.05610 0.05672 0.05816 0.05953 Eigenvalues --- 0.06072 0.06180 0.06257 0.06538 0.07396 Eigenvalues --- 0.07719 0.09371 0.10354 0.11763 0.12811 Eigenvalues --- 0.13711 0.13748 0.14235 0.14796 0.14965 Eigenvalues --- 0.15233 0.15523 0.15870 0.15938 0.15992 Eigenvalues --- 0.16001 0.16006 0.16014 0.16048 0.16182 Eigenvalues --- 0.16248 0.16449 0.16695 0.16847 0.17468 Eigenvalues --- 0.18198 0.18894 0.19318 0.19934 0.20727 Eigenvalues --- 0.21975 0.22107 0.22463 0.22741 0.23506 Eigenvalues --- 0.23638 0.23705 0.24494 0.24620 0.25015 Eigenvalues --- 0.25076 0.25261 0.25956 0.26693 0.27639 Eigenvalues --- 0.28533 0.29052 0.29880 0.33912 0.34057 Eigenvalues --- 0.34194 0.34250 0.34266 0.34341 0.37796 Eigenvalues --- 0.38979 0.39487 0.39880 0.41260 0.42506 Eigenvalues --- 0.43118 0.43472 0.44036 0.44450 0.47799 Eigenvalues --- 0.50181 0.50863 0.51130 0.51240 0.51738 Eigenvalues --- 0.52558 0.53338 0.54332 0.55292 0.56327 Eigenvalues --- 0.60289 0.61321 0.62253 0.64616 0.71519 Eigenvalues --- 0.75802 0.76800 0.78008 0.78997 0.81346 Eigenvalues --- 0.91912 0.94120 0.94712 0.98532 0.98602 Eigenvalues --- 0.99062 0.99587 0.99809 1.00584 1.01773 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.73278 0.34488 -0.73098 0.08782 0.47778 DIIS coeff's: -0.25412 -0.03226 0.51261 0.72933 -1.40796 DIIS coeff's: 0.63180 -0.19825 0.10657 Cosine: 0.584 > 0.500 Length: 1.739 GDIIS step was calculated using 13 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.08473230 RMS(Int)= 0.00056515 Iteration 2 RMS(Cart)= 0.00186958 RMS(Int)= 0.00001936 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00001936 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52855 0.00000 0.00006 -0.00017 -0.00011 2.52844 R2 2.52991 0.00009 0.00011 0.00005 0.00017 2.53007 R3 2.05536 -0.00008 -0.00011 -0.00001 -0.00012 2.05524 R4 2.48045 -0.00003 -0.00002 -0.00011 -0.00013 2.48032 R5 2.61687 0.00024 0.00016 0.00035 0.00051 2.61738 R6 2.04097 -0.00005 -0.00007 0.00002 -0.00005 2.04092 R7 2.87415 -0.00004 0.00049 0.00052 0.00101 2.87516 R8 2.75122 0.00031 0.00106 -0.00005 0.00100 2.75222 R9 2.06760 0.00012 0.00061 -0.00072 -0.00011 2.06749 R10 2.06561 -0.00002 0.00022 -0.00067 -0.00045 2.06516 R11 2.66632 0.00007 0.00009 0.00009 0.00018 2.66650 R12 2.64193 -0.00012 -0.00014 -0.00007 -0.00022 2.64171 R13 2.61204 0.00016 0.00021 0.00015 0.00036 2.61239 R14 2.55574 -0.00001 0.00009 -0.00007 0.00003 2.55577 R15 2.54696 0.00000 -0.00011 0.00008 -0.00003 2.54693 R16 2.54265 0.00018 -0.00009 0.00045 0.00037 2.54302 R17 2.60512 0.00006 -0.00015 0.00049 0.00034 2.60547 R18 2.91833 0.00001 -0.00092 0.00034 -0.00056 2.91777 R19 2.72353 0.00024 -0.00019 0.00038 0.00022 2.72374 R20 2.07106 0.00003 -0.00021 -0.00007 -0.00027 2.07078 R21 2.90277 -0.00026 -0.00016 -0.00083 -0.00100 2.90177 R22 2.67457 0.00008 0.00027 0.00000 0.00027 2.67484 R23 2.07644 0.00006 0.00023 -0.00008 0.00015 2.07660 R24 2.92568 -0.00006 0.00179 0.00051 0.00228 2.92795 R25 2.62923 -0.00044 0.00015 -0.00095 -0.00081 2.62842 R26 2.08698 -0.00010 -0.00035 -0.00023 -0.00058 2.08640 R27 2.77485 -0.00017 0.00055 0.00029 0.00084 2.77569 R28 2.67370 0.00001 -0.00031 -0.00029 -0.00060 2.67310 R29 2.07231 0.00002 -0.00040 0.00012 -0.00028 2.07203 R30 1.90690 -0.00013 -0.00008 -0.00005 -0.00013 1.90677 R31 1.90615 -0.00012 -0.00007 -0.00009 -0.00016 1.90598 R32 1.83218 0.00007 0.00023 -0.00005 0.00018 1.83236 R33 1.86248 -0.00007 0.00003 -0.00000 0.00002 1.86250 R34 3.00227 -0.00026 -0.00034 0.00048 0.00014 3.00241 R35 1.83867 -0.00001 0.00016 0.00007 0.00023 1.83890 R36 3.01915 0.00025 0.00067 0.00006 0.00073 3.01987 R37 1.86720 -0.00130 -0.00214 -0.00054 -0.00268 1.86452 R38 3.02205 -0.00032 0.00009 -0.00028 -0.00019 3.02186 R39 1.83666 -0.00004 0.00001 0.00014 0.00015 1.83681 R40 2.99868 0.00027 0.00022 0.00073 0.00094 2.99963 R41 1.86926 -0.00096 -0.00104 -0.00044 -0.00148 1.86778 R42 2.79877 -0.00036 -0.00031 -0.00008 -0.00039 2.79838 R43 2.78537 0.00007 0.00028 0.00003 0.00031 2.78568 R44 2.81403 -0.00084 -0.00136 -0.00042 -0.00178 2.81225 R45 3.01167 -0.00013 -0.00037 0.00022 -0.00015 3.01152 R46 3.12879 -0.00053 -0.00226 0.00168 -0.00058 3.12822 R47 3.09478 -0.00138 -0.00123 0.00023 -0.00100 3.09378 R48 3.12988 -0.00033 0.00019 0.00007 0.00026 3.13014 R49 3.01395 0.00045 0.00313 -0.00114 0.00199 3.01594 A1 2.24255 -0.00005 -0.00023 0.00001 -0.00022 2.24232 A2 2.01879 0.00002 0.00011 0.00001 0.00012 2.01892 A3 2.02184 0.00003 0.00013 -0.00003 0.00010 2.02194 A4 1.98766 -0.00008 -0.00008 0.00003 -0.00004 1.98762 A5 2.19560 0.00003 0.00040 -0.00014 0.00026 2.19586 A6 2.09985 0.00005 -0.00032 0.00009 -0.00023 2.09962 A7 1.87159 -0.00025 -0.00117 0.00041 -0.00076 1.87084 A8 1.93026 0.00005 0.00069 0.00054 0.00123 1.93150 A9 1.95440 -0.00013 0.00031 -0.00109 -0.00078 1.95362 A10 1.90310 0.00005 0.00094 -0.00132 -0.00038 1.90272 A11 1.89273 0.00025 0.00002 0.00072 0.00074 1.89347 A12 1.91043 0.00003 -0.00077 0.00071 -0.00007 1.91037 A13 2.02550 -0.00003 -0.00022 0.00010 -0.00012 2.02538 A14 2.31605 0.00005 0.00040 -0.00006 0.00035 2.31640 A15 1.94158 -0.00002 -0.00017 -0.00006 -0.00022 1.94136 A16 2.13338 -0.00003 -0.00004 -0.00012 -0.00016 2.13322 A17 2.07768 -0.00000 -0.00007 0.00016 0.00009 2.07777 A18 2.07201 0.00004 0.00011 -0.00002 0.00009 2.07210 A19 2.20095 0.00007 0.00038 -0.00036 0.00002 2.20097 A20 1.83634 0.00007 0.00022 0.00011 0.00033 1.83667 A21 2.24575 -0.00014 -0.00059 0.00028 -0.00030 2.24545 A22 1.98494 -0.00017 -0.00067 -0.00019 -0.00091 1.98402 A23 1.93538 -0.00012 0.00031 0.00077 0.00105 1.93644 A24 1.89450 0.00016 -0.00004 0.00040 0.00040 1.89490 A25 1.84339 0.00014 -0.00151 0.00034 -0.00108 1.84231 A26 1.93215 -0.00006 0.00305 -0.00095 0.00210 1.93425 A27 1.87014 0.00006 -0.00120 -0.00040 -0.00162 1.86852 A28 1.77104 -0.00012 -0.00153 0.00031 -0.00116 1.76988 A29 1.94090 -0.00003 0.00031 0.00032 0.00063 1.94153 A30 1.96676 0.00005 0.00035 -0.00048 -0.00016 1.96660 A31 1.88280 0.00008 0.00040 -0.00009 0.00030 1.88310 A32 1.94740 0.00003 0.00033 -0.00065 -0.00034 1.94706 A33 1.94629 -0.00002 0.00003 0.00056 0.00060 1.94689 A34 1.75667 0.00022 0.00139 0.00100 0.00244 1.75911 A35 1.96866 0.00005 0.00249 -0.00024 0.00223 1.97089 A36 1.87762 0.00003 -0.00116 0.00064 -0.00054 1.87708 A37 2.01501 -0.00020 -0.00097 -0.00114 -0.00213 2.01288 A38 1.87470 -0.00009 -0.00011 0.00018 0.00007 1.87477 A39 1.95637 0.00001 -0.00148 -0.00021 -0.00169 1.95468 A40 1.97961 -0.00078 -0.00326 -0.00173 -0.00500 1.97461 A41 1.86274 -0.00001 0.00184 0.00026 0.00216 1.86490 A42 1.91446 0.00017 0.00064 0.00066 0.00127 1.91573 A43 1.87866 0.00055 0.00256 0.00126 0.00380 1.88246 A44 1.90011 0.00015 0.00034 0.00026 0.00060 1.90071 A45 1.92779 -0.00008 -0.00212 -0.00073 -0.00285 1.92494 A46 2.07023 0.00001 -0.00014 0.00031 0.00020 2.07043 A47 2.08902 -0.00003 -0.00024 -0.00015 -0.00035 2.08867 A48 2.08892 0.00001 -0.00030 0.00033 0.00007 2.08899 A49 2.06711 0.00007 0.00027 -0.00012 0.00015 2.06726 A50 1.95258 -0.00005 -0.00014 0.00022 0.00008 1.95266 A51 1.81290 0.00006 0.00008 0.00013 0.00022 1.81312 A52 1.84617 -0.00003 -0.00006 -0.00024 -0.00028 1.84589 A53 2.21450 0.00069 0.00187 0.00096 0.00286 2.21737 A54 2.21617 -0.00065 -0.00130 -0.00009 -0.00136 2.21481 A55 1.88781 -0.00004 -0.00009 -0.00052 -0.00060 1.88721 A56 1.84836 -0.00066 -0.00062 -0.00357 -0.00418 1.84418 A57 1.97233 0.00002 0.00014 -0.00077 -0.00063 1.97170 A58 1.91033 -0.00018 0.00255 0.00032 0.00287 1.91320 A59 1.92876 -0.00019 -0.00050 -0.00105 -0.00155 1.92721 A60 1.89780 -0.00009 -0.00073 -0.00045 -0.00118 1.89662 A61 1.92572 -0.00017 -0.00046 0.00007 -0.00021 1.92551 A62 2.09528 0.00021 -0.00225 0.00081 -0.00144 2.09384 A63 1.98514 -0.00226 0.00154 -0.00065 0.00089 1.98603 A64 2.21961 -0.00094 -0.01410 0.00010 -0.01400 2.20561 A65 1.80648 0.00013 -0.00009 -0.00016 -0.00025 1.80622 A66 2.02059 -0.00007 -0.00036 -0.00048 -0.00083 2.01976 A67 1.81655 0.00054 0.00080 0.00071 0.00151 1.81806 A68 2.08176 0.00018 -0.00015 -0.00029 -0.00043 2.08133 A69 1.80581 -0.00073 0.00096 -0.00071 0.00025 1.80607 A70 1.90400 -0.00006 -0.00090 0.00101 0.00012 1.90412 A71 2.06630 -0.00013 -0.00034 -0.00174 -0.00209 2.06421 A72 1.79370 -0.00014 0.00008 -0.00034 -0.00026 1.79344 A73 1.69060 -0.00007 0.00144 -0.00046 0.00097 1.69158 A74 2.04865 0.00016 -0.00018 0.00104 0.00087 2.04952 A75 2.00289 -0.00007 -0.00119 -0.00016 -0.00135 2.00153 A76 1.81065 0.00025 0.00061 0.00173 0.00234 1.81299 A77 2.06639 0.00033 0.00114 0.00068 0.00181 2.06820 A78 1.83431 -0.00035 -0.00183 -0.00007 -0.00189 1.83242 A79 1.76264 -0.00023 -0.00065 0.00044 -0.00021 1.76243 A80 1.92297 -0.00033 0.00096 -0.00006 0.00090 1.92388 A81 2.03509 0.00011 0.00065 -0.00112 -0.00049 2.03460 A82 1.81519 0.00048 -0.00080 0.00018 -0.00061 1.81458 D1 -0.00219 0.00002 0.00018 -0.00055 -0.00038 -0.00256 D2 -3.14064 0.00002 0.00017 -0.00031 -0.00015 -3.14079 D3 0.00151 -0.00001 -0.00018 -0.00015 -0.00033 0.00118 D4 3.13996 -0.00001 -0.00017 -0.00039 -0.00056 3.13940 D5 0.01259 0.00001 -0.00139 0.00160 0.00021 0.01280 D6 3.14080 -0.00002 -0.00052 0.00035 -0.00016 3.14064 D7 -0.01573 -0.00001 0.00144 -0.00100 0.00044 -0.01529 D8 -3.04273 -0.00004 -0.00432 -0.00671 -0.01104 -3.05377 D9 3.13844 0.00002 0.00061 0.00017 0.00078 3.13922 D10 0.11144 -0.00002 -0.00516 -0.00554 -0.01070 0.10074 D11 -3.10894 0.00015 0.00166 0.01460 0.01628 -3.09266 D12 1.09990 0.00018 0.00383 0.01373 0.01753 1.11743 D13 -0.94999 0.00008 0.00513 0.01353 0.01866 -0.93133 D14 -1.03583 0.00009 0.00248 0.01355 0.01606 -1.01977 D15 -3.11018 0.00011 0.00466 0.01269 0.01731 -3.09287 D16 1.12311 0.00002 0.00595 0.01248 0.01844 1.14155 D17 1.10001 0.00008 0.00220 0.01408 0.01631 1.11632 D18 -0.97434 0.00010 0.00438 0.01322 0.01756 -0.95678 D19 -3.02423 0.00000 0.00567 0.01302 0.01869 -3.00554 D20 -3.13831 0.00044 -0.00020 0.02026 0.02006 -3.11825 D21 1.05431 0.00050 -0.00088 0.02011 0.01923 1.07354 D22 -1.02469 0.00028 -0.00050 0.01961 0.01910 -1.00559 D23 3.12268 0.00001 -0.00027 0.00187 0.00160 3.12428 D24 -0.00270 -0.00001 -0.00007 0.00058 0.00051 -0.00220 D25 -0.03177 0.00001 0.00225 0.00033 0.00259 -0.02919 D26 3.12603 -0.00001 0.00245 -0.00096 0.00149 3.12752 D27 0.00227 0.00002 0.00006 -0.00141 -0.00134 0.00093 D28 3.12701 0.00001 0.00199 -0.00016 0.00183 3.12884 D29 -3.12918 0.00002 -0.00193 -0.00020 -0.00212 -3.13131 D30 -0.00445 0.00000 0.00000 0.00105 0.00105 -0.00339 D31 -3.13393 -0.00001 -0.00160 -0.00014 -0.00173 -3.13566 D32 -0.00473 -0.00001 0.00083 -0.00161 -0.00078 -0.00551 D33 3.01291 0.00000 -0.00045 0.00023 -0.00023 3.01268 D34 0.15327 0.00000 0.00183 -0.00175 0.00008 0.15335 D35 -0.14485 0.00002 -0.00065 0.00152 0.00086 -0.14398 D36 -3.00448 0.00002 0.00163 -0.00046 0.00117 -3.00331 D37 0.00267 -0.00001 -0.00004 0.00029 0.00026 0.00293 D38 -3.12328 -0.00002 0.00016 -0.00096 -0.00080 -3.12408 D39 -0.00157 -0.00001 0.00005 0.00117 0.00122 -0.00035 D40 -3.12233 0.00000 -0.00234 -0.00037 -0.00271 -3.12505 D41 0.01134 0.00000 -0.00080 -0.00007 -0.00087 0.01047 D42 3.03819 0.00015 0.00524 0.00574 0.01096 3.04915 D43 3.13549 -0.00001 0.00120 0.00121 0.00242 3.13791 D44 -0.12084 0.00014 0.00724 0.00702 0.01425 -0.10659 D45 -1.56645 0.00005 0.01521 -0.00242 0.01280 -1.55365 D46 2.71830 0.00004 0.01542 -0.00261 0.01281 2.73111 D47 0.51825 0.00004 0.01486 -0.00323 0.01163 0.52988 D48 0.55977 -0.00010 0.01416 -0.00134 0.01282 0.57259 D49 -1.43866 -0.00012 0.01437 -0.00152 0.01283 -1.42583 D50 2.64447 -0.00012 0.01380 -0.00215 0.01165 2.65612 D51 2.57838 0.00001 0.01340 -0.00209 0.01134 2.58972 D52 0.57995 -0.00001 0.01361 -0.00227 0.01135 0.59130 D53 -1.62011 -0.00000 0.01304 -0.00290 0.01017 -1.60993 D54 1.93998 -0.00011 -0.02678 0.00012 -0.02664 1.91334 D55 -0.21788 0.00008 -0.02517 -0.00032 -0.02545 -0.24333 D56 -2.27848 0.00005 -0.02735 0.00080 -0.02655 -2.30504 D57 -0.65814 0.00006 0.00080 0.00233 0.00308 -0.65505 D58 -2.81532 0.00013 -0.00020 0.00318 0.00296 -2.81236 D59 1.30136 0.00007 0.00087 0.00315 0.00401 1.30537 D60 1.38309 0.00000 0.00059 0.00279 0.00336 1.38646 D61 -0.77409 0.00008 -0.00041 0.00364 0.00324 -0.77085 D62 -2.94060 0.00001 0.00067 0.00362 0.00429 -2.93631 D63 -2.75656 0.00005 0.00111 0.00302 0.00410 -2.75246 D64 1.36944 0.00013 0.00011 0.00387 0.00398 1.37342 D65 -0.79706 0.00006 0.00118 0.00384 0.00503 -0.79204 D66 -1.27059 -0.00005 0.01405 -0.00156 0.01253 -1.25807 D67 3.08495 0.00006 0.01549 -0.00203 0.01343 3.09838 D68 0.94074 -0.00002 0.01479 -0.00152 0.01327 0.95401 D69 2.62452 0.00026 -0.01300 -0.00181 -0.01480 2.60972 D70 0.55873 0.00004 -0.01548 -0.00254 -0.01801 0.54073 D71 -1.53003 0.00004 -0.01438 -0.00218 -0.01655 -1.54658 D72 -1.53385 0.00036 -0.00952 -0.00202 -0.01153 -1.54538 D73 2.68355 0.00014 -0.01200 -0.00274 -0.01473 2.66881 D74 0.59479 0.00014 -0.01089 -0.00239 -0.01328 0.58151 D75 0.66278 0.00016 -0.01226 -0.00299 -0.01526 0.64753 D76 -1.40300 -0.00006 -0.01474 -0.00372 -0.01846 -1.42146 D77 2.79142 -0.00006 -0.01364 -0.00336 -0.01700 2.77442 D78 3.11499 0.00002 0.00674 0.00620 0.01295 3.12794 D79 1.10850 -0.00016 0.00379 0.00585 0.00963 1.11814 D80 -1.04567 0.00011 0.00594 0.00670 0.01264 -1.03303 D81 -2.42696 -0.00002 0.00803 -0.00135 0.00665 -2.42030 D82 0.85281 -0.00013 0.00093 -0.00824 -0.00733 0.84548 D83 -0.37039 -0.00013 0.01006 -0.00121 0.00887 -0.36152 D84 2.90938 -0.00024 0.00296 -0.00811 -0.00512 2.90426 D85 1.71962 0.00018 0.00919 -0.00121 0.00798 1.72760 D86 -1.28380 0.00007 0.00210 -0.00811 -0.00601 -1.28981 D87 -0.21831 -0.00001 0.02570 0.00200 0.02773 -0.19058 D88 -2.34903 0.00062 0.02711 0.00321 0.03034 -2.31869 D89 1.86182 0.00015 0.02638 0.00255 0.02895 1.89077 D90 0.56458 -0.00018 0.00620 -0.00651 -0.00032 0.56426 D91 2.87553 0.00012 0.00565 -0.00741 -0.00175 2.87378 D92 -1.31840 0.00038 0.00491 -0.00592 -0.00101 -1.31941 D93 -2.75720 0.00015 0.00621 -0.00058 0.00562 -2.75158 D94 1.25122 -0.00002 0.00688 0.00047 0.00735 1.25858 D95 -0.86619 0.00054 0.00736 -0.00010 0.00726 -0.85893 D96 0.38445 -0.00008 0.00802 -0.01182 -0.00379 0.38065 D97 -1.90520 -0.00007 0.00844 -0.01159 -0.00314 -1.90834 D98 2.53106 -0.00028 0.00741 -0.01320 -0.00580 2.52526 D99 1.31497 -0.00011 0.02171 -0.00526 0.01644 1.33141 D100 -0.84057 0.00040 0.02115 -0.00558 0.01557 -0.82500 D101 -2.72414 0.00006 0.02273 -0.00591 0.01684 -2.70730 D102 2.86656 0.00012 0.02176 -0.01515 0.00660 2.87316 D103 0.56635 0.00030 0.02227 -0.01327 0.00901 0.57536 D104 -1.66322 0.00007 0.02348 -0.01526 0.00821 -1.65501 D105 -3.10462 -0.00005 0.00594 0.00338 0.00934 -3.09529 D106 1.29510 -0.00012 0.00547 0.00356 0.00902 1.30412 D107 -0.93806 0.00016 0.00553 0.00377 0.00931 -0.92875 D108 1.29353 -0.00002 -0.01305 -0.00041 -0.01346 1.28007 D109 -0.95101 0.00002 -0.01382 -0.00116 -0.01499 -0.96599 D110 3.13856 -0.00022 -0.01463 0.00011 -0.01453 3.12404 D111 -2.92359 -0.00003 0.01702 -0.01885 -0.00183 -2.92542 D112 -0.73052 -0.00027 0.01695 -0.02131 -0.00435 -0.73486 D113 1.52716 0.00009 0.01641 -0.01869 -0.00229 1.52487 D114 -2.91918 -0.00009 0.00105 0.01226 0.01330 -2.90588 D115 -0.65509 0.00023 0.00241 0.01275 0.01516 -0.63993 D116 1.46547 0.00022 0.00341 0.01214 0.01556 1.48103 Item Value Threshold Converged? Maximum Force 0.002260 0.002500 YES RMS Force 0.000287 0.001667 YES Maximum Displacement 0.376887 0.010000 NO RMS Displacement 0.085199 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361644 0.000000 3 C 6.889388 4.340016 0.000000 4 C 2.670817 2.122406 5.832985 0.000000 5 C 2.307520 3.519538 7.076642 1.411051 0.000000 6 C 2.224028 2.203820 5.098188 1.397934 2.382756 7 C 6.459372 4.042952 1.521468 5.574908 6.867916 8 C 5.934381 4.674148 2.566234 5.725300 6.857169 9 C 4.399762 3.754714 3.190678 4.379957 5.412125 10 C 4.414178 2.554824 3.343405 3.641476 4.885949 11 N 3.538985 4.288119 8.047249 2.419801 1.352453 12 N 1.337992 4.436660 7.524752 2.377884 1.347780 13 N 1.338858 3.524166 5.710949 2.445875 2.816309 14 N 4.031722 1.312529 5.445381 1.382419 2.559075 15 N 3.563643 1.385058 4.014475 2.206363 3.523206 16 O 6.482279 5.416132 3.764380 6.456899 7.569527 17 O 4.009253 4.645698 4.527954 4.772837 5.551303 18 O 12.948773 10.833856 7.330500 11.962003 12.868044 19 O 11.162609 9.540015 5.731227 10.546742 11.445707 20 O 9.344687 5.521935 3.869162 7.335774 8.572915 21 O 11.887533 9.007805 5.051495 10.690974 11.924590 22 O 13.081323 10.826706 6.761330 12.194806 13.262084 23 O 8.268258 5.461902 3.087857 6.755080 7.806492 24 O 9.714807 7.532140 3.303650 8.892643 10.013413 25 O 5.694905 2.782396 2.441414 4.472084 5.831544 26 O 7.747020 4.439601 1.456412 6.229887 7.540266 27 O 11.261957 8.690976 5.060860 10.071367 11.136095 28 O 10.052435 6.847643 3.450899 8.554048 9.786546 29 P 12.140560 9.993581 6.155832 11.228928 12.222922 30 P 8.648865 5.344331 2.641878 6.998664 8.210925 31 P 10.570210 7.869117 3.917829 9.409931 10.582107 32 H 1.087588 5.395840 7.570132 3.758122 3.270583 33 H 5.420363 1.080006 4.010208 3.178041 4.553772 34 H 7.612504 5.406717 1.094071 6.790227 7.976588 35 H 6.158524 3.905307 1.092833 5.133176 6.287785 36 H 7.428482 4.785447 2.139520 6.474684 7.805958 37 H 6.415711 5.484783 2.679735 6.406246 7.454821 38 H 4.227878 3.674892 2.947911 4.134998 5.097273 39 H 4.603623 3.118307 4.246340 4.052941 5.217045 40 H 3.835928 5.268575 8.894207 3.317466 2.038351 41 H 4.349785 4.100135 7.954372 2.628109 2.048643 42 H 7.436215 6.145478 3.911914 7.330532 8.480507 43 H 3.038794 4.369852 5.040747 4.094515 4.715738 44 H 12.479873 10.543779 7.266216 11.534359 12.363631 45 H 10.434224 8.823559 4.884183 9.865768 10.806848 46 H 9.129219 5.293392 4.333685 6.986598 8.151691 47 H 12.551453 9.854421 5.798971 11.463656 12.660198 6 7 8 9 10 6 C 0.000000 7 C 4.635782 0.000000 8 C 4.525991 1.544018 0.000000 9 C 3.098888 2.383210 1.535550 0.000000 10 C 2.547602 2.344070 2.376834 1.549407 0.000000 11 N 3.647024 7.950748 8.081839 6.680478 6.055592 12 N 2.680383 7.230984 6.927609 5.404111 5.183439 13 N 1.345709 5.164344 4.638728 3.108331 3.105944 14 N 2.294558 5.288335 5.807952 4.706622 3.669533 15 N 1.378753 3.456528 3.665915 2.519240 1.468830 16 O 5.190765 2.443590 1.415466 2.386860 2.913629 17 O 3.380547 3.643967 2.440558 1.390901 2.485809 18 O 11.618382 8.745758 9.365293 10.052942 10.572038 19 O 9.981322 7.039166 7.355747 8.076344 8.842556 20 O 7.297199 4.830264 6.278808 6.670361 6.122010 21 O 10.117140 6.003821 6.896724 8.040495 8.260718 22 O 11.617416 7.923089 8.482723 9.509235 10.066908 23 O 6.585892 4.537886 5.556331 5.773849 5.775930 24 O 8.195281 4.453619 5.001025 5.993145 6.555035 25 O 3.656413 1.441342 2.378058 2.381648 1.414541 26 O 5.754006 2.397052 3.805328 4.377977 4.084405 27 O 9.679424 6.437851 7.266653 8.043283 8.374129 28 O 8.170271 4.632275 5.828913 6.641303 6.594946 29 P 10.743491 7.480929 8.058016 8.890765 9.450046 30 P 6.739328 3.915659 5.195591 5.669652 5.464657 31 P 8.875856 5.126415 5.999889 6.959239 7.248220 32 H 3.212321 7.103078 6.373005 4.873499 5.130196 33 H 3.227290 3.763027 4.715178 4.124445 2.827008 34 H 5.984112 2.164906 2.814358 3.729257 4.200686 35 H 4.476841 2.179753 2.875702 2.991062 3.244380 36 H 5.564775 1.095810 2.188101 3.308433 3.130513 37 H 5.215986 2.213563 1.098888 2.192149 3.348080 38 H 3.002453 2.699716 2.144592 1.104076 2.154927 39 H 2.947848 3.004632 2.852763 2.179865 1.096472 40 H 4.419879 8.822481 8.859060 7.414131 6.908476 41 H 4.000781 7.945795 8.266806 6.959904 6.196972 42 H 6.099297 2.699446 1.948814 3.235239 3.733318 43 H 2.722335 4.268504 3.266539 1.909509 2.661040 44 H 11.246118 8.728361 9.305672 9.856263 10.398611 45 H 9.221150 6.130677 6.398769 7.173624 7.968883 46 H 7.124240 5.306411 6.716487 6.901612 6.282174 47 H 10.865905 6.782622 7.548932 8.708154 9.047221 11 12 13 14 15 11 N 0.000000 12 N 2.323275 0.000000 13 N 4.167794 2.410786 0.000000 14 N 3.072933 3.719233 3.590114 0.000000 15 N 4.625849 4.037514 2.455555 2.261223 0.000000 16 O 8.828382 7.560611 5.179356 6.577850 4.359959 17 O 6.892709 5.221760 2.834554 5.412638 3.275013 18 O 13.466357 13.328320 12.126586 11.491806 10.868910 19 O 12.230500 11.721955 10.297509 10.288020 9.295249 20 O 9.045033 9.497469 8.369934 6.301096 6.165318 21 O 12.724197 12.465317 10.743793 10.048926 8.986914 22 O 14.045044 13.664722 12.070321 11.727548 10.696631 23 O 8.388172 8.499488 7.404408 6.106918 5.746050 24 O 10.917032 10.374485 8.631566 8.518533 7.253201 25 O 6.861634 6.331814 4.423742 4.078196 2.330797 26 O 8.344972 8.204773 6.606406 5.526028 4.546364 27 O 11.804571 11.683110 10.304248 9.491539 8.761430 28 O 10.479079 10.465859 8.973229 7.797059 7.043515 29 P 12.943466 12.639970 11.214364 10.785992 9.913958 30 P 8.851523 8.956920 7.636573 6.208443 5.664061 31 P 11.366638 11.104778 9.491269 8.832232 7.837272 32 H 4.379950 2.057683 2.060368 5.118351 4.483642 33 H 5.204607 5.513665 4.506176 2.132624 2.143407 34 H 8.975803 8.325631 6.445200 6.485572 4.984038 35 H 7.233884 6.722701 5.083197 4.846666 3.578992 36 H 8.862544 8.204922 6.112299 6.078699 4.318602 37 H 8.679993 7.439882 5.199112 6.551153 4.487629 38 H 6.312900 5.121433 3.072645 4.480639 2.588693 39 H 6.393360 5.428439 3.329640 4.154020 2.098384 40 H 1.009018 2.505518 4.712744 4.072362 5.510843 41 H 1.008604 3.234814 4.771948 2.795772 4.730566 42 H 9.720774 8.505993 6.131746 7.357711 5.188953 43 H 6.067159 4.281095 1.926657 4.927041 2.998770 44 H 12.919539 12.807098 11.734571 11.112625 10.588251 45 H 11.658934 11.057292 9.513799 9.635854 8.503566 46 H 8.500166 9.150216 8.257322 5.895027 6.094475 47 H 13.469070 13.152451 11.429540 10.873583 9.783830 16 17 18 19 20 16 O 0.000000 17 O 2.700216 0.000000 18 O 10.483674 11.141648 0.000000 19 O 8.454270 9.028518 2.502507 0.000000 20 O 7.239547 8.060536 6.843209 6.594228 0.000000 21 O 7.612021 9.221376 4.575170 4.185106 4.779849 22 O 9.345500 10.556076 2.599912 2.656943 6.824491 23 O 6.837181 7.080622 5.453916 4.729736 2.638769 24 O 5.981933 7.090189 4.573806 2.891756 4.770609 25 O 3.018195 3.601306 9.722294 8.166226 4.908203 26 O 4.804177 5.756779 7.143947 6.002372 2.494431 27 O 8.340346 9.247507 2.559692 2.554868 4.530613 28 O 6.782568 7.968896 5.092974 4.598836 2.437014 29 P 9.093652 9.967040 1.588806 1.598049 6.173804 30 P 6.299280 7.043716 5.954343 5.259726 1.599097 31 P 6.945722 8.172145 4.067302 3.264847 3.996398 32 H 6.827228 4.202783 13.494472 11.596671 10.261183 33 H 5.429525 5.188441 10.442086 9.290470 4.678632 34 H 3.952110 4.934090 6.646157 4.878229 4.319402 35 H 4.230922 4.306479 7.368159 5.753784 4.121711 36 H 2.555542 4.429131 8.888411 7.277361 4.860668 37 H 2.086551 2.885817 8.725646 6.571524 6.533301 38 H 3.317291 2.074577 9.369076 7.422587 6.342879 39 H 2.846580 2.608360 11.547989 9.786122 6.924440 40 H 9.604368 7.508529 14.099807 12.853424 9.950384 41 H 9.060222 7.349332 13.197277 12.122035 8.520764 42 H 0.969644 3.609946 10.238388 8.226900 7.272117 43 H 3.615490 0.985592 11.597136 9.540454 8.358333 44 H 10.501080 10.922518 0.973106 2.519206 6.861722 45 H 7.475928 8.119521 3.346112 0.986661 6.186098 46 H 7.740659 8.276179 7.177520 7.027063 0.972000 47 H 8.264888 9.836078 4.095914 3.851508 5.648738 21 22 23 24 25 21 O 0.000000 22 O 2.857575 0.000000 23 O 4.800807 5.910240 0.000000 24 O 2.643589 3.529997 3.546915 0.000000 25 O 7.086655 9.110840 4.935347 5.676318 0.000000 26 O 4.575049 6.641137 2.622404 3.548911 2.862620 27 O 2.558174 2.556809 3.477374 2.565133 7.383277 28 O 2.455969 4.523990 2.637371 2.624269 5.388405 29 P 3.269237 1.480840 4.848217 3.128691 8.570901 30 P 4.067729 5.858321 1.474120 3.350521 4.346140 31 P 1.587334 3.087628 3.353987 1.488177 6.175614 32 H 12.524705 13.594084 9.050005 10.250676 6.467844 33 H 8.347953 10.344321 5.054601 7.140656 2.501295 34 H 4.365782 5.878518 3.272951 2.357040 3.388659 35 H 5.753010 7.153241 2.797395 3.763183 2.691715 36 H 5.623463 7.794830 5.011748 4.492962 2.050585 37 H 6.530790 7.813121 5.465191 4.411610 3.314964 38 H 7.823930 9.072407 5.084355 5.610274 2.786027 39 H 8.980203 10.900031 6.804515 7.394205 2.068552 40 H 13.567436 14.771414 9.161327 11.682510 7.780435 41 H 12.448698 13.835654 8.047203 10.794835 6.816339 42 H 7.114800 8.888269 6.977247 5.676580 3.544153 43 H 9.901996 11.197676 7.327519 7.729787 3.964472 44 H 5.192311 3.421502 5.195221 4.775107 9.636641 45 H 3.859650 2.972096 4.334031 2.069177 7.306479 46 H 5.628898 7.464627 2.696323 5.445207 5.189886 47 H 0.988385 2.022566 5.420402 2.972940 7.930228 26 27 28 29 30 26 O 0.000000 27 O 4.694290 0.000000 28 O 2.559198 2.547307 0.000000 29 P 6.066839 1.655381 4.076920 0.000000 30 P 1.593628 3.572712 1.656398 5.109195 0.000000 31 P 3.573929 1.637160 1.595969 2.758099 2.902788 32 H 8.545105 11.899720 10.808750 12.670278 9.468820 33 H 3.795507 8.187700 6.158827 9.581715 4.702316 34 H 2.087243 4.456722 3.223064 5.360004 2.901762 35 H 2.079623 5.288945 3.980955 6.346791 2.863953 36 H 2.565929 6.487934 4.511443 7.543006 4.107506 37 H 4.064201 6.797040 5.713435 7.398332 5.254372 38 H 4.179544 7.491226 6.309823 8.313674 5.237248 39 H 4.916370 9.302134 7.423596 10.370980 6.376848 40 H 9.250048 12.548855 11.339653 13.629676 9.714016 41 H 8.078395 11.509593 10.127950 12.726156 8.479575 42 H 4.861451 8.092201 6.568284 8.781267 6.322568 43 H 6.197481 9.749277 8.481132 10.509679 7.407952 44 H 7.147461 2.880623 5.321124 2.162858 5.924322 45 H 5.280473 2.619282 4.152278 2.141504 4.748508 46 H 3.070516 5.043254 3.247821 6.674341 2.141623 47 H 5.449762 2.604572 3.296540 2.795115 4.875428 31 32 33 34 35 31 P 0.000000 32 H 11.208934 0.000000 33 H 7.312448 6.437799 0.000000 34 H 3.244081 8.196677 5.104255 0.000000 35 H 4.428753 6.852296 3.781494 1.785432 0.000000 36 H 5.020543 8.064306 4.328357 2.516724 3.063575 37 H 5.598894 6.755312 5.546980 2.518381 2.936887 38 H 6.586593 4.740864 4.110013 3.467812 2.400885 39 H 8.086688 5.239505 3.377867 5.044835 4.286639 40 H 12.173486 4.485464 6.201815 9.783338 8.036407 41 H 11.115569 5.268081 4.876362 8.920517 7.167323 42 H 6.619936 7.774521 6.030969 3.897249 4.566698 43 H 8.768538 3.229870 5.087640 5.555543 4.645271 44 H 4.417222 13.013866 10.224959 6.647482 7.159340 45 H 2.813332 10.863485 8.584741 3.975561 4.966433 46 H 4.731245 10.083189 4.498296 4.893611 4.362253 47 H 2.121533 13.143643 9.237838 5.010909 6.438839 36 37 38 39 40 36 H 0.000000 37 H 2.777593 0.000000 38 H 3.761695 2.409221 0.000000 39 H 3.526704 3.902868 3.044518 0.000000 40 H 9.763042 9.404068 7.010988 7.228851 0.000000 41 H 8.811966 8.890630 6.569957 6.589445 1.744577 42 H 2.464103 2.302609 4.051024 3.693643 10.514267 43 H 5.134205 3.729242 2.289174 2.785336 6.628377 44 H 8.988182 8.665819 9.090482 11.413345 13.507685 45 H 6.367532 5.603880 6.574224 8.885317 12.308771 46 H 5.482179 7.007533 6.489021 7.115965 9.383897 47 H 6.437448 7.069913 8.450812 9.781382 14.284022 41 42 43 44 45 41 H 0.000000 42 H 9.910339 0.000000 43 H 6.601049 4.551361 0.000000 44 H 12.662027 10.341299 11.308243 0.000000 45 H 11.584521 7.244072 8.670968 3.383948 0.000000 46 H 7.909476 7.875669 8.463962 7.083936 6.675859 47 H 13.215849 7.735091 10.531605 4.828136 3.685221 46 47 46 H 0.000000 47 H 6.451520 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.282897 0.027553 2.012810 2 6 0 -3.735029 -0.976858 -1.381813 3 6 0 0.109620 0.801195 -0.436860 4 6 0 -5.259689 -1.430994 0.023099 5 6 0 -6.278749 -1.961188 0.842536 6 6 0 -4.844686 -0.130380 0.323754 7 6 0 -0.857964 1.836506 -0.990734 8 6 0 -1.408490 2.805075 0.078278 9 6 0 -2.652371 2.046632 0.563499 10 6 0 -3.156526 1.434626 -0.767642 11 7 0 -6.787508 -3.199496 0.650481 12 7 0 -6.776101 -1.204245 1.840628 13 7 0 -5.324778 0.646718 1.311966 14 7 0 -4.551160 -1.948175 -1.045354 15 7 0 -3.849149 0.151958 -0.587372 16 8 0 -1.840130 4.020580 -0.504627 17 8 0 -3.562299 2.864987 1.224507 18 8 0 6.539353 -1.777404 1.960137 19 8 0 4.861124 -0.054576 2.651478 20 8 0 1.529594 -2.000443 -2.696265 21 8 0 5.064953 0.946741 -1.406962 22 8 0 6.737645 0.579463 0.880600 23 8 0 1.475523 -1.942190 -0.058694 24 8 0 3.260141 1.067767 0.520878 25 8 0 -2.015211 1.202227 -1.570336 26 8 0 0.588877 0.013412 -1.564178 27 8 0 4.798140 -0.969369 0.266832 28 8 0 3.094062 -0.509567 -1.569870 29 15 0 5.835138 -0.448678 1.447426 30 15 0 1.604692 -1.189945 -1.319833 31 15 0 3.986890 0.240593 -0.480266 32 1 0 -6.715759 0.598327 2.831159 33 1 0 -3.013723 -1.007198 -2.185063 34 1 0 0.962104 1.288559 0.045569 35 1 0 -0.375604 0.128466 0.274672 36 1 0 -0.356975 2.387491 -1.794615 37 1 0 -0.697394 2.980453 0.897510 38 1 0 -2.306927 1.213524 1.200353 39 1 0 -3.834806 2.137683 -1.265535 40 1 0 -7.432174 -3.568537 1.333367 41 1 0 -6.348744 -3.822606 -0.010202 42 1 0 -1.054962 4.520238 -0.776771 43 1 0 -4.314344 2.279077 1.474564 44 1 0 5.963953 -2.316334 2.530579 45 1 0 4.135191 0.522722 2.314953 46 1 0 1.072758 -2.848451 -2.566008 47 1 0 5.883987 1.103708 -0.876445 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2327106 0.0495306 0.0474277 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3995.2270290214 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67090458 A.U. after 12 cycles Convg = 0.8483D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002330707 RMS 0.000288616 Step number 40 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.61D-01 RLast= 1.31D-01 DXMaxT set to 1.28D-01 Eigenvalues --- 0.00128 0.00380 0.00402 0.00437 0.00618 Eigenvalues --- 0.00822 0.00982 0.01316 0.01533 0.01892 Eigenvalues --- 0.02117 0.02184 0.02241 0.02333 0.02378 Eigenvalues --- 0.02431 0.02587 0.02873 0.02961 0.03159 Eigenvalues --- 0.03313 0.03781 0.04259 0.04320 0.04628 Eigenvalues --- 0.04985 0.05140 0.05266 0.05409 0.05448 Eigenvalues --- 0.05514 0.05605 0.05676 0.05815 0.06004 Eigenvalues --- 0.06151 0.06219 0.06297 0.06521 0.07395 Eigenvalues --- 0.07728 0.09350 0.10349 0.11810 0.12873 Eigenvalues --- 0.13723 0.13746 0.14246 0.14822 0.15116 Eigenvalues --- 0.15255 0.15549 0.15894 0.15954 0.16000 Eigenvalues --- 0.16003 0.16004 0.16048 0.16082 0.16198 Eigenvalues --- 0.16244 0.16441 0.16727 0.16917 0.17470 Eigenvalues --- 0.18212 0.18905 0.19429 0.20502 0.20846 Eigenvalues --- 0.21880 0.22124 0.22440 0.22985 0.23371 Eigenvalues --- 0.23598 0.23713 0.24501 0.24976 0.25017 Eigenvalues --- 0.25232 0.25524 0.26065 0.26609 0.27780 Eigenvalues --- 0.28521 0.29829 0.32431 0.33910 0.34066 Eigenvalues --- 0.34178 0.34252 0.34273 0.34413 0.37941 Eigenvalues --- 0.39114 0.39655 0.39877 0.41341 0.42272 Eigenvalues --- 0.43296 0.44018 0.44202 0.44677 0.47759 Eigenvalues --- 0.49533 0.50321 0.51118 0.51213 0.51726 Eigenvalues --- 0.52400 0.53293 0.54567 0.55378 0.56435 Eigenvalues --- 0.59469 0.61321 0.62239 0.64617 0.72882 Eigenvalues --- 0.76401 0.76833 0.78150 0.79086 0.87599 Eigenvalues --- 0.91972 0.94573 0.94702 0.98474 0.98684 Eigenvalues --- 0.99212 0.99656 1.00100 1.00883 1.01720 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.484 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.01917 0.12822 0.36068 -1.15087 0.14548 DIIS coeff's: 0.57731 0.05863 -0.39858 0.33524 0.25168 DIIS coeff's: -0.62880 0.26542 0.05358 -0.02596 0.00882 Cosine: 0.895 > 0.500 Length: 0.756 GDIIS step was calculated using 15 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.02479274 RMS(Int)= 0.00018151 Iteration 2 RMS(Cart)= 0.00075435 RMS(Int)= 0.00000545 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000545 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52844 0.00000 0.00004 -0.00016 -0.00011 2.52832 R2 2.53007 -0.00001 0.00005 -0.00015 -0.00010 2.52997 R3 2.05524 -0.00004 0.00000 -0.00007 -0.00006 2.05518 R4 2.48032 -0.00006 -0.00002 -0.00021 -0.00023 2.48009 R5 2.61738 -0.00009 0.00005 0.00017 0.00022 2.61761 R6 2.04092 -0.00002 0.00001 -0.00004 -0.00003 2.04088 R7 2.87516 -0.00002 -0.00015 0.00015 0.00001 2.87517 R8 2.75222 0.00034 0.00010 0.00024 0.00035 2.75257 R9 2.06749 0.00001 -0.00002 -0.00024 -0.00026 2.06723 R10 2.06516 0.00020 0.00015 -0.00004 0.00011 2.06527 R11 2.66650 -0.00002 0.00000 0.00003 0.00003 2.66653 R12 2.64171 0.00002 0.00000 -0.00004 -0.00004 2.64167 R13 2.61239 -0.00009 -0.00009 0.00013 0.00003 2.61243 R14 2.55577 -0.00003 -0.00002 -0.00007 -0.00009 2.55568 R15 2.54693 -0.00006 -0.00008 -0.00001 -0.00009 2.54685 R16 2.54302 0.00007 0.00007 -0.00013 -0.00006 2.54296 R17 2.60547 -0.00004 0.00013 -0.00004 0.00009 2.60555 R18 2.91777 0.00020 -0.00020 -0.00017 -0.00037 2.91740 R19 2.72374 0.00009 0.00012 0.00023 0.00035 2.72409 R20 2.07078 0.00003 -0.00008 -0.00006 -0.00014 2.07064 R21 2.90177 -0.00005 0.00019 0.00021 0.00040 2.90217 R22 2.67484 -0.00005 0.00014 0.00037 0.00051 2.67536 R23 2.07660 0.00006 0.00001 0.00003 0.00004 2.07664 R24 2.92795 -0.00014 0.00001 0.00047 0.00048 2.92844 R25 2.62842 0.00022 -0.00010 0.00027 0.00017 2.62859 R26 2.08640 -0.00004 -0.00006 0.00007 0.00001 2.08641 R27 2.77569 -0.00006 0.00001 -0.00040 -0.00039 2.77529 R28 2.67310 -0.00012 0.00026 0.00005 0.00031 2.67340 R29 2.07203 -0.00002 -0.00001 -0.00008 -0.00009 2.07194 R30 1.90677 -0.00007 -0.00002 -0.00008 -0.00010 1.90667 R31 1.90598 -0.00003 0.00000 -0.00008 -0.00008 1.90590 R32 1.83236 0.00003 0.00003 0.00005 0.00008 1.83244 R33 1.86250 0.00007 0.00008 0.00036 0.00044 1.86293 R34 3.00241 -0.00040 0.00045 -0.00009 0.00036 3.00277 R35 1.83890 -0.00007 0.00006 0.00006 0.00012 1.83903 R36 3.01987 0.00012 -0.00052 0.00047 -0.00005 3.01982 R37 1.86452 -0.00049 0.00022 -0.00097 -0.00075 1.86377 R38 3.02186 -0.00009 -0.00009 -0.00008 -0.00018 3.02168 R39 1.83681 -0.00010 -0.00003 0.00003 0.00000 1.83681 R40 2.99963 0.00005 0.00031 0.00029 0.00060 3.00023 R41 1.86778 0.00019 -0.00051 -0.00063 -0.00114 1.86664 R42 2.79838 0.00005 -0.00016 -0.00019 -0.00035 2.79803 R43 2.78568 0.00001 -0.00005 0.00004 -0.00001 2.78568 R44 2.81225 -0.00014 0.00033 -0.00031 0.00002 2.81227 R45 3.01152 0.00013 -0.00034 0.00014 -0.00020 3.01132 R46 3.12822 -0.00080 0.00186 0.00063 0.00249 3.13071 R47 3.09378 -0.00073 0.00036 -0.00059 -0.00023 3.09355 R48 3.13014 0.00032 0.00002 0.00003 0.00005 3.13019 R49 3.01594 0.00077 -0.00271 0.00018 -0.00253 3.01342 A1 2.24232 0.00008 -0.00009 0.00012 0.00002 2.24234 A2 2.01892 -0.00003 0.00001 0.00016 0.00017 2.01908 A3 2.02194 -0.00004 0.00009 -0.00028 -0.00019 2.02175 A4 1.98762 0.00007 -0.00003 0.00019 0.00017 1.98779 A5 2.19586 0.00000 -0.00012 0.00041 0.00028 2.19614 A6 2.09962 -0.00007 0.00015 -0.00061 -0.00046 2.09916 A7 1.87084 -0.00022 0.00015 -0.00049 -0.00034 1.87050 A8 1.93150 0.00006 -0.00107 0.00251 0.00144 1.93294 A9 1.95362 0.00005 -0.00011 -0.00057 -0.00068 1.95294 A10 1.90272 0.00023 -0.00001 -0.00193 -0.00195 1.90077 A11 1.89347 -0.00007 0.00009 0.00009 0.00017 1.89364 A12 1.91037 -0.00005 0.00096 0.00026 0.00123 1.91159 A13 2.02538 0.00008 0.00005 0.00011 0.00016 2.02554 A14 2.31640 -0.00012 -0.00013 -0.00003 -0.00016 2.31624 A15 1.94136 0.00004 0.00008 -0.00007 0.00001 1.94137 A16 2.13322 -0.00001 -0.00018 0.00019 0.00000 2.13322 A17 2.07777 -0.00004 0.00006 -0.00006 0.00000 2.07777 A18 2.07210 0.00004 0.00012 -0.00014 -0.00002 2.07208 A19 2.20097 -0.00006 -0.00016 -0.00015 -0.00031 2.20066 A20 1.83667 -0.00004 -0.00008 0.00016 0.00008 1.83675 A21 2.24545 0.00009 0.00026 -0.00002 0.00023 2.24568 A22 1.98402 -0.00006 -0.00079 0.00068 -0.00011 1.98391 A23 1.93644 0.00006 -0.00039 -0.00025 -0.00065 1.93578 A24 1.89490 0.00005 0.00023 0.00024 0.00048 1.89537 A25 1.84231 -0.00001 0.00003 0.00020 0.00025 1.84256 A26 1.93425 0.00000 0.00040 -0.00056 -0.00016 1.93409 A27 1.86852 -0.00005 0.00059 -0.00039 0.00019 1.86871 A28 1.76988 -0.00016 0.00002 0.00011 0.00014 1.77002 A29 1.94153 0.00006 -0.00006 0.00032 0.00026 1.94179 A30 1.96660 0.00002 0.00003 0.00005 0.00008 1.96668 A31 1.88310 0.00007 0.00010 0.00058 0.00067 1.88377 A32 1.94706 0.00008 -0.00008 -0.00020 -0.00029 1.94676 A33 1.94689 -0.00007 -0.00001 -0.00074 -0.00075 1.94614 A34 1.75911 0.00015 -0.00005 -0.00053 -0.00057 1.75854 A35 1.97089 0.00001 0.00071 0.00005 0.00076 1.97165 A36 1.87708 -0.00007 -0.00032 -0.00038 -0.00070 1.87638 A37 2.01288 -0.00012 0.00049 0.00004 0.00053 2.01341 A38 1.87477 -0.00003 -0.00050 -0.00034 -0.00084 1.87394 A39 1.95468 0.00008 -0.00039 0.00096 0.00058 1.95525 A40 1.97461 0.00021 0.00021 0.00005 0.00025 1.97486 A41 1.86490 -0.00002 -0.00045 0.00010 -0.00034 1.86456 A42 1.91573 -0.00008 0.00016 0.00052 0.00067 1.91640 A43 1.88246 -0.00016 0.00002 -0.00082 -0.00082 1.88164 A44 1.90071 -0.00006 0.00030 0.00006 0.00036 1.90107 A45 1.92494 0.00011 -0.00026 0.00007 -0.00019 1.92475 A46 2.07043 -0.00001 0.00018 0.00004 0.00024 2.07067 A47 2.08867 0.00002 -0.00000 0.00018 0.00020 2.08886 A48 2.08899 -0.00000 0.00004 0.00011 0.00018 2.08916 A49 2.06726 -0.00001 -0.00001 -0.00008 -0.00009 2.06718 A50 1.95266 -0.00005 0.00015 0.00007 0.00022 1.95288 A51 1.81312 -0.00005 0.00002 -0.00005 -0.00003 1.81309 A52 1.84589 -0.00002 0.00001 -0.00022 -0.00022 1.84568 A53 2.21737 -0.00019 -0.00074 -0.00014 -0.00089 2.21647 A54 2.21481 0.00021 0.00103 0.00077 0.00178 2.21659 A55 1.88721 0.00003 -0.00014 0.00004 -0.00010 1.88711 A56 1.84418 0.00013 -0.00060 0.00172 0.00112 1.84529 A57 1.97170 0.00018 -0.00078 -0.00069 -0.00147 1.97023 A58 1.91320 -0.00019 -0.00149 -0.00120 -0.00269 1.91051 A59 1.92721 -0.00014 0.00004 -0.00152 -0.00148 1.92573 A60 1.89662 0.00046 0.00061 -0.00103 -0.00042 1.89620 A61 1.92551 0.00000 0.00012 -0.00030 -0.00014 1.92537 A62 2.09384 0.00116 0.00048 0.00069 0.00117 2.09500 A63 1.98603 -0.00170 -0.00184 -0.00015 -0.00199 1.98404 A64 2.20561 0.00233 0.00362 0.00068 0.00430 2.20991 A65 1.80622 0.00023 -0.00016 -0.00013 -0.00029 1.80593 A66 2.01976 -0.00010 0.00118 -0.00045 0.00073 2.02049 A67 1.81806 0.00042 -0.00040 0.00063 0.00023 1.81829 A68 2.08133 0.00014 -0.00044 0.00074 0.00030 2.08163 A69 1.80607 -0.00089 -0.00032 -0.00098 -0.00130 1.80476 A70 1.90412 0.00017 -0.00002 0.00013 0.00011 1.90423 A71 2.06421 0.00000 -0.00030 -0.00083 -0.00113 2.06308 A72 1.79344 -0.00045 0.00074 0.00002 0.00076 1.79420 A73 1.69158 -0.00073 -0.00025 -0.00045 -0.00070 1.69087 A74 2.04952 0.00009 -0.00018 0.00006 -0.00011 2.04941 A75 2.00153 0.00033 0.00010 0.00019 0.00029 2.00182 A76 1.81299 0.00065 -0.00008 0.00111 0.00104 1.81403 A77 2.06820 0.00001 -0.00005 0.00029 0.00024 2.06844 A78 1.83242 0.00034 0.00058 -0.00011 0.00048 1.83290 A79 1.76243 -0.00059 0.00015 0.00084 0.00099 1.76343 A80 1.92388 -0.00073 -0.00139 -0.00032 -0.00171 1.92217 A81 2.03460 0.00069 0.00094 -0.00044 0.00049 2.03509 A82 1.81458 0.00032 -0.00016 -0.00025 -0.00040 1.81418 D1 -0.00256 0.00004 0.00046 -0.00059 -0.00014 -0.00270 D2 -3.14079 0.00002 -0.00062 0.00098 0.00036 -3.14043 D3 0.00118 -0.00003 -0.00072 0.00082 0.00009 0.00127 D4 3.13940 -0.00000 0.00035 -0.00076 -0.00040 3.13900 D5 0.01280 -0.00006 0.00069 -0.00234 -0.00166 0.01114 D6 3.14064 -0.00005 -0.00002 -0.00225 -0.00227 3.13837 D7 -0.01529 0.00006 -0.00022 0.00123 0.00100 -0.01428 D8 -3.05377 0.00001 -0.00306 -0.00302 -0.00607 -3.05984 D9 3.13922 0.00005 0.00044 0.00113 0.00157 3.14079 D10 0.10074 0.00000 -0.00239 -0.00311 -0.00550 0.09523 D11 -3.09266 -0.00022 -0.00532 0.00548 0.00016 -3.09249 D12 1.11743 -0.00022 -0.00456 0.00495 0.00038 1.11782 D13 -0.93133 -0.00022 -0.00518 0.00542 0.00024 -0.93109 D14 -1.01977 -0.00005 -0.00585 0.00426 -0.00158 -1.02135 D15 -3.09287 -0.00004 -0.00508 0.00373 -0.00136 -3.09423 D16 1.14155 -0.00005 -0.00571 0.00420 -0.00151 1.14005 D17 1.11632 -0.00003 -0.00545 0.00600 0.00056 1.11687 D18 -0.95678 -0.00003 -0.00469 0.00547 0.00078 -0.95600 D19 -3.00554 -0.00003 -0.00532 0.00594 0.00063 -3.00491 D20 -3.11825 0.00031 0.00075 0.02307 0.02382 -3.09443 D21 1.07354 0.00024 0.00195 0.02142 0.02336 1.09691 D22 -1.00559 0.00021 0.00075 0.02216 0.02291 -0.98268 D23 3.12428 -0.00006 -0.00020 -0.00045 -0.00065 3.12363 D24 -0.00220 -0.00003 -0.00036 0.00065 0.00030 -0.00190 D25 -0.02919 -0.00004 0.00013 0.00051 0.00064 -0.02855 D26 3.12752 -0.00001 -0.00002 0.00161 0.00159 3.12911 D27 0.00093 0.00004 0.00005 -0.00041 -0.00036 0.00057 D28 3.12884 0.00000 0.00105 -0.00118 -0.00013 3.12871 D29 -3.13131 0.00003 -0.00021 -0.00117 -0.00138 -3.13268 D30 -0.00339 -0.00001 0.00079 -0.00194 -0.00115 -0.00454 D31 -3.13566 0.00003 -0.00123 0.00169 0.00046 -3.13520 D32 -0.00551 0.00004 -0.00091 0.00261 0.00171 -0.00380 D33 3.01268 0.00003 0.00026 0.00146 0.00172 3.01440 D34 0.15335 0.00001 -0.00088 0.00015 -0.00073 0.15262 D35 -0.14398 -0.00000 0.00041 0.00037 0.00078 -0.14321 D36 -3.00331 -0.00001 -0.00073 -0.00095 -0.00168 -3.00499 D37 0.00293 -0.00001 0.00014 -0.00022 -0.00008 0.00285 D38 -3.12408 0.00002 -0.00000 0.00084 0.00084 -3.12325 D39 -0.00035 -0.00001 0.00044 -0.00027 0.00017 -0.00018 D40 -3.12505 0.00004 -0.00079 0.00068 -0.00011 -3.12516 D41 0.01047 -0.00003 -0.00035 0.00047 0.00013 0.01059 D42 3.04915 -0.00001 0.00236 0.00463 0.00699 3.05614 D43 3.13791 -0.00007 0.00068 -0.00033 0.00036 3.13827 D44 -0.10659 -0.00005 0.00339 0.00383 0.00722 -0.09937 D45 -1.55365 -0.00003 0.00022 -0.00040 -0.00017 -1.55382 D46 2.73111 -0.00005 0.00012 -0.00124 -0.00112 2.72999 D47 0.52988 -0.00002 0.00015 -0.00055 -0.00039 0.52948 D48 0.57259 0.00001 -0.00071 -0.00017 -0.00088 0.57171 D49 -1.42583 -0.00002 -0.00081 -0.00102 -0.00183 -1.42766 D50 2.65612 0.00002 -0.00078 -0.00032 -0.00110 2.65501 D51 2.58972 -0.00005 0.00019 -0.00079 -0.00059 2.58913 D52 0.59130 -0.00007 0.00009 -0.00164 -0.00154 0.58976 D53 -1.60993 -0.00004 0.00012 -0.00094 -0.00081 -1.61075 D54 1.91334 -0.00009 0.00037 0.00191 0.00229 1.91562 D55 -0.24333 -0.00004 0.00154 0.00110 0.00265 -0.24068 D56 -2.30504 -0.00002 0.00078 0.00183 0.00261 -2.30242 D57 -0.65505 -0.00005 -0.00039 -0.00049 -0.00088 -0.65593 D58 -2.81236 0.00001 -0.00132 -0.00022 -0.00154 -2.81390 D59 1.30537 -0.00005 -0.00107 -0.00121 -0.00228 1.30309 D60 1.38646 -0.00002 -0.00040 0.00015 -0.00025 1.38620 D61 -0.77085 0.00003 -0.00133 0.00041 -0.00092 -0.77177 D62 -2.93631 -0.00002 -0.00108 -0.00057 -0.00165 -2.93796 D63 -2.75246 -0.00001 -0.00040 -0.00052 -0.00092 -2.75338 D64 1.37342 0.00004 -0.00133 -0.00025 -0.00158 1.37183 D65 -0.79204 -0.00001 -0.00108 -0.00124 -0.00232 -0.79436 D66 -1.25807 -0.00008 -0.00284 -0.00059 -0.00342 -1.26149 D67 3.09838 0.00004 -0.00289 -0.00119 -0.00408 3.09430 D68 0.95401 -0.00007 -0.00285 -0.00085 -0.00370 0.95032 D69 2.60972 -0.00001 0.00105 0.00027 0.00132 2.61104 D70 0.54073 0.00007 0.00120 0.00119 0.00240 0.54313 D71 -1.54658 -0.00001 0.00169 0.00076 0.00246 -1.54412 D72 -1.54538 0.00003 0.00215 -0.00001 0.00214 -1.54324 D73 2.66881 0.00012 0.00230 0.00092 0.00322 2.67204 D74 0.58151 0.00004 0.00279 0.00048 0.00328 0.58478 D75 0.64753 0.00002 0.00159 0.00102 0.00261 0.65014 D76 -1.42146 0.00010 0.00175 0.00195 0.00369 -1.41777 D77 2.77442 0.00002 0.00223 0.00151 0.00374 2.77816 D78 3.12794 0.00003 0.00372 0.00351 0.00723 3.13517 D79 1.11814 -0.00008 0.00292 0.00414 0.00706 1.12519 D80 -1.03303 -0.00001 0.00354 0.00376 0.00730 -1.02573 D81 -2.42030 0.00000 -0.00415 0.00067 -0.00349 -2.42379 D82 0.84548 -0.00003 -0.00748 -0.00436 -0.01186 0.83362 D83 -0.36152 0.00000 -0.00458 0.00028 -0.00429 -0.36581 D84 2.90426 -0.00003 -0.00791 -0.00475 -0.01266 2.89160 D85 1.72760 0.00001 -0.00472 -0.00007 -0.00478 1.72281 D86 -1.28981 -0.00002 -0.00805 -0.00511 -0.01315 -1.30296 D87 -0.19058 0.00002 -0.00177 -0.00152 -0.00328 -0.19386 D88 -2.31869 -0.00014 -0.00178 -0.00117 -0.00294 -2.32163 D89 1.89077 -0.00003 -0.00200 -0.00079 -0.00278 1.88800 D90 0.56426 -0.00024 -0.00754 -0.00295 -0.01050 0.55376 D91 2.87378 0.00006 -0.00737 -0.00241 -0.00978 2.86400 D92 -1.31941 0.00051 -0.00701 -0.00206 -0.00906 -1.32847 D93 -2.75158 0.00014 0.00538 0.00275 0.00812 -2.74346 D94 1.25858 -0.00004 0.00422 0.00291 0.00714 1.26571 D95 -0.85893 0.00037 0.00478 0.00306 0.00785 -0.85108 D96 0.38065 -0.00020 -0.00836 -0.00990 -0.01825 0.36240 D97 -1.90834 0.00008 -0.00856 -0.00935 -0.01792 -1.92626 D98 2.52526 -0.00031 -0.00856 -0.01039 -0.01895 2.50631 D99 1.33141 -0.00035 -0.00323 -0.00351 -0.00674 1.32466 D100 -0.82500 0.00032 -0.00185 -0.00319 -0.00504 -0.83004 D101 -2.70730 0.00007 -0.00192 -0.00318 -0.00509 -2.71239 D102 2.87316 -0.00032 -0.01484 -0.01232 -0.02716 2.84600 D103 0.57536 0.00001 -0.01497 -0.01124 -0.02621 0.54915 D104 -1.65501 -0.00105 -0.01491 -0.01249 -0.02740 -1.68241 D105 -3.09529 -0.00023 -0.00020 -0.00048 -0.00067 -3.09596 D106 1.30412 -0.00031 0.00023 -0.00021 0.00001 1.30413 D107 -0.92875 -0.00001 0.00097 -0.00057 0.00040 -0.92835 D108 1.28007 0.00025 0.00196 -0.00028 0.00168 1.28175 D109 -0.96599 0.00046 0.00251 -0.00036 0.00215 -0.96384 D110 3.12404 -0.00016 0.00228 0.00051 0.00279 3.12682 D111 -2.92542 -0.00005 -0.01641 -0.01423 -0.03065 -2.95607 D112 -0.73486 -0.00036 -0.01689 -0.01544 -0.03232 -0.76719 D113 1.52487 0.00051 -0.01709 -0.01434 -0.03144 1.49344 D114 -2.90588 0.00009 0.01207 0.00587 0.01794 -2.88794 D115 -0.63993 0.00009 0.01276 0.00663 0.01939 -0.62054 D116 1.48103 -0.00018 0.01144 0.00578 0.01722 1.49825 Item Value Threshold Converged? Maximum Force 0.002331 0.002500 YES RMS Force 0.000289 0.001667 YES Maximum Displacement 0.124781 0.010000 NO RMS Displacement 0.024904 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361592 0.000000 3 C 6.879954 4.344656 0.000000 4 C 2.670647 2.122301 5.828459 0.000000 5 C 2.307368 3.519417 7.068718 1.411066 0.000000 6 C 2.224119 2.203771 5.094204 1.397911 2.382870 7 C 6.455119 4.044372 1.521473 5.572264 6.863881 8 C 5.930409 4.675024 2.565981 5.722992 6.853721 9 C 4.395475 3.755700 3.190828 4.377727 5.408860 10 C 4.415989 2.554174 3.344294 3.642036 4.886944 11 N 3.538796 4.287865 8.039352 2.419775 1.352405 12 N 1.337932 4.436609 7.514804 2.377857 1.347732 13 N 1.338804 3.524160 5.704319 2.445630 2.816118 14 N 4.031615 1.312407 5.445835 1.382437 2.559013 15 N 3.563810 1.385177 4.016684 2.206451 3.523362 16 O 6.484491 5.415966 3.764361 6.457572 7.570678 17 O 4.007457 4.645719 4.528031 4.771716 5.549901 18 O 12.930693 10.841940 7.325319 11.956709 12.855950 19 O 11.157663 9.546943 5.712623 10.550014 11.447741 20 O 9.291871 5.478207 3.866380 7.279448 8.510723 21 O 11.893402 8.999042 5.065521 10.681561 11.913062 22 O 13.082536 10.826200 6.758430 12.191893 13.257310 23 O 8.222619 5.442180 3.081629 6.716544 7.760253 24 O 9.728111 7.537436 3.302166 8.899589 10.020520 25 O 5.693633 2.781087 2.441021 4.469981 5.829240 26 O 7.738887 4.444085 1.456595 6.225720 7.532878 27 O 11.248860 8.692083 5.063312 10.061314 11.120029 28 O 10.039402 6.837868 3.468872 8.534306 9.760943 29 P 12.133582 9.998077 6.150208 11.226314 12.216570 30 P 8.616714 5.325892 2.642830 6.967370 8.174068 31 P 10.569828 7.866271 3.925941 9.402832 10.571950 32 H 1.087556 5.395703 7.559094 3.757925 3.270494 33 H 5.420245 1.079990 4.019708 3.177982 4.553704 34 H 7.602978 5.411718 1.093932 6.786017 7.968536 35 H 6.145664 3.910837 1.092893 5.126877 6.277176 36 H 7.425851 4.785426 2.139819 6.472450 7.802926 37 H 6.408056 5.486881 2.679394 6.402702 7.448956 38 H 4.218023 3.676669 2.946167 4.129871 5.089694 39 H 4.614272 3.116189 4.246047 4.058292 5.224817 40 H 3.835957 5.268449 8.884899 3.317561 2.038408 41 H 4.349734 4.099919 7.948308 2.628196 2.048679 42 H 7.437478 6.147123 3.912589 7.331727 8.481620 43 H 3.037396 4.372921 5.040756 4.095717 4.715922 44 H 12.457470 10.558560 7.259615 11.532717 12.354065 45 H 10.432026 8.823488 4.859156 9.865839 10.807426 46 H 9.068066 5.249538 4.330803 6.924715 8.081961 47 H 12.557352 9.846970 5.806752 11.456119 12.651102 6 7 8 9 10 6 C 0.000000 7 C 4.633613 0.000000 8 C 4.523891 1.543823 0.000000 9 C 3.096467 2.383362 1.535761 0.000000 10 C 2.548585 2.344239 2.376637 1.549663 0.000000 11 N 3.647053 7.946593 8.078396 6.677422 6.056294 12 N 2.680567 7.226316 6.923484 5.400035 5.184969 13 N 1.345676 5.161414 4.635807 3.104679 3.107817 14 N 2.294562 5.287703 5.807399 4.706296 3.669316 15 N 1.378799 3.457180 3.666117 2.519495 1.468622 16 O 5.191792 2.443865 1.415737 2.387832 2.913924 17 O 3.379346 3.644725 2.441422 1.390991 2.486519 18 O 11.612186 8.739316 9.358044 10.048585 10.569400 19 O 9.980644 7.015694 7.335128 8.067675 8.832530 20 O 7.250043 4.824404 6.272454 6.650362 6.095343 21 O 10.119572 6.020811 6.932695 8.069781 8.272434 22 O 11.618747 7.918680 8.490142 9.520236 10.067757 23 O 6.550977 4.529410 5.545942 5.755522 5.756894 24 O 8.205924 4.449025 5.012883 6.011818 6.560798 25 O 3.655107 1.441527 2.378267 2.381686 1.414703 26 O 5.750691 2.396904 3.805042 4.378161 4.085198 27 O 9.673711 6.441042 7.274748 8.049887 8.376561 28 O 8.161397 4.654003 5.857667 6.659345 6.603952 29 P 10.741927 7.473463 8.055963 8.893265 9.448480 30 P 6.713632 3.915468 5.196181 5.662151 5.453340 31 P 8.876268 5.135008 6.021355 6.977964 7.255277 32 H 3.212269 7.098159 6.368284 4.868514 5.132011 33 H 3.227121 3.766258 4.717049 4.126276 2.825350 34 H 5.980772 2.165845 2.816021 3.731142 4.202529 35 H 4.470979 2.179323 2.875163 2.990629 3.244892 36 H 5.563118 1.095734 2.187757 3.308313 3.129878 37 H 5.212551 2.213463 1.098910 2.192143 3.348054 38 H 2.997031 2.698090 2.144251 1.104081 2.154519 39 H 2.954232 3.003423 2.851606 2.180549 1.096423 40 H 4.420105 8.817729 8.855252 7.410897 6.909393 41 H 4.000904 7.942178 8.264021 6.957699 6.197258 42 H 6.100607 2.701340 1.949015 3.235964 3.734898 43 H 2.723781 4.270683 3.267960 1.910523 2.665954 44 H 11.239922 8.719491 9.290689 9.845507 10.394826 45 H 9.218947 6.101553 6.377521 7.165623 7.955396 46 H 7.071930 5.300818 6.706850 6.877396 6.254520 47 H 10.868241 6.791647 7.576375 8.732508 9.054978 11 12 13 14 15 11 N 0.000000 12 N 2.323182 0.000000 13 N 4.167548 2.410696 0.000000 14 N 3.072758 3.719183 3.590001 0.000000 15 N 4.625908 4.037733 2.455706 2.261347 0.000000 16 O 8.829274 7.562429 5.181505 6.577888 4.360153 17 O 6.891353 5.220108 2.832941 5.412233 3.274694 18 O 13.455076 13.310308 12.113905 11.496128 10.871137 19 O 12.235767 11.720100 10.292578 10.296837 9.296579 20 O 8.977787 9.437355 8.324669 6.246571 6.127415 21 O 12.704323 12.461380 10.754608 10.033249 8.990890 22 O 14.037342 13.662098 12.074092 11.724350 10.699656 23 O 8.340816 8.450317 7.365970 6.078023 5.723123 24 O 10.921786 10.384684 8.645838 8.523125 7.263016 25 O 6.858963 6.329903 4.423097 4.076117 2.330064 26 O 8.337305 8.195797 6.600996 5.526351 4.548487 27 O 11.785496 11.665975 10.297089 9.486198 8.763102 28 O 10.446162 10.443990 8.967916 7.776728 7.042303 29 P 12.936551 12.631724 11.210696 10.787891 9.916928 30 P 8.811783 8.920030 7.610569 6.181630 5.647080 31 P 11.351405 11.098113 9.495445 8.823706 7.841132 32 H 4.379874 2.057709 2.060174 5.118203 4.483650 33 H 5.204468 5.513607 4.506061 2.132652 2.143224 34 H 8.967542 8.315353 6.439024 6.486404 4.987010 35 H 7.223596 6.709377 5.073749 4.847037 3.581215 36 H 8.859229 8.201764 6.110607 6.077407 4.318350 37 H 8.674300 7.432277 5.193415 6.550936 4.488328 38 H 6.305903 5.111961 3.064321 4.479683 2.589143 39 H 6.400250 5.438405 3.339355 4.154978 2.098430 40 H 1.008967 2.505584 4.712720 4.072312 5.511083 41 H 1.008561 3.234830 4.771846 2.795687 4.730706 42 H 9.721796 8.507143 6.133270 7.359080 5.190405 43 H 6.067360 4.280234 1.926404 4.929326 3.001819 44 H 12.913599 12.787698 11.717723 11.124801 10.592271 45 H 11.661509 11.056798 9.510530 9.638182 8.500908 46 H 8.425281 9.081468 8.205202 5.837553 6.054521 47 H 13.452966 13.150017 11.439309 10.860767 9.786979 16 17 18 19 20 16 O 0.000000 17 O 2.702635 0.000000 18 O 10.474410 11.136108 0.000000 19 O 8.426508 9.020708 2.502347 0.000000 20 O 7.236897 8.040255 6.878374 6.608605 0.000000 21 O 7.649408 9.258499 4.576321 4.184844 4.775419 22 O 9.349217 10.572176 2.600520 2.656997 6.838202 23 O 6.828943 7.061160 5.483356 4.755884 2.637794 24 O 5.986827 7.114087 4.569571 2.884594 4.766786 25 O 3.019894 3.602427 9.717240 8.148158 4.885929 26 O 4.804105 5.757119 7.139822 5.980787 2.495030 27 O 8.348477 9.255715 2.561124 2.554581 4.552784 28 O 6.815254 7.989927 5.093404 4.593995 2.436206 29 P 9.088079 9.971410 1.588995 1.598020 6.195494 30 P 6.302221 7.036559 5.971259 5.264571 1.599004 31 P 6.966118 8.195442 4.067416 3.262342 3.998413 32 H 6.829637 4.200536 13.471522 11.588399 10.209451 33 H 5.428385 5.188536 10.456751 9.298775 4.642253 34 H 3.953438 4.935953 6.637664 4.852696 4.328252 35 H 4.230751 4.305622 7.366262 5.748910 4.106225 36 H 2.555168 4.429893 8.880760 7.245173 4.865676 37 H 2.086285 2.885824 8.717680 6.551286 6.532879 38 H 3.317902 2.075055 9.365367 7.421220 6.317665 39 H 2.845569 2.610805 11.543347 9.771348 6.898315 40 H 9.605503 7.507360 14.085006 12.858723 9.881044 41 H 9.060632 7.348442 13.191236 12.131239 8.452695 42 H 0.969684 3.611258 10.226825 8.191044 7.279540 43 H 3.619976 0.985823 11.590159 9.535163 8.332249 44 H 10.483586 10.907755 0.973171 2.514597 6.905967 45 H 7.447321 8.115010 3.343239 0.986265 6.184459 46 H 7.735397 8.250112 7.212971 7.044104 0.972000 47 H 8.291897 9.868264 4.098911 3.852147 5.650155 21 22 23 24 25 21 O 0.000000 22 O 2.857682 0.000000 23 O 4.812740 5.933722 0.000000 24 O 2.644061 3.524131 3.565747 0.000000 25 O 7.088684 9.102400 4.918970 5.669175 0.000000 26 O 4.559970 6.623204 2.622222 3.524296 2.862015 27 O 2.558793 2.557868 3.500440 2.563517 7.381943 28 O 2.456185 4.522863 2.637636 2.623520 5.395435 29 P 3.269769 1.480656 4.875406 3.123737 8.562957 30 P 4.066835 5.864452 1.474118 3.349030 4.335657 31 P 1.587651 3.086164 3.369687 1.488188 6.174765 32 H 12.535323 13.596346 9.002578 10.265583 6.466620 33 H 8.335541 10.342904 5.046429 7.142497 2.500036 34 H 4.396128 5.879608 3.273993 2.361136 3.389004 35 H 5.767125 7.158072 2.781546 3.776508 2.690229 36 H 5.638183 7.783542 5.009727 4.475813 2.050829 37 H 6.580010 7.828330 5.457848 4.434223 3.314998 38 H 7.851284 9.086523 5.061686 5.634980 2.783516 39 H 8.990512 10.897462 6.786016 7.395437 2.068522 40 H 13.547608 14.763632 9.110786 11.688328 7.777603 41 H 12.423333 13.827077 8.003661 10.797956 6.813296 42 H 7.157141 8.889066 6.974110 5.675976 3.547989 43 H 9.933749 11.212258 7.303271 7.753525 3.968439 44 H 5.195504 3.420410 5.230220 4.771213 9.632666 45 H 3.856725 2.972704 4.349338 2.058728 7.282006 46 H 5.622264 7.478060 2.690641 5.443450 5.169898 47 H 0.987781 2.023955 5.436815 2.970136 7.927580 26 27 28 29 30 26 O 0.000000 27 O 4.689192 0.000000 28 O 2.560177 2.545765 0.000000 29 P 6.054143 1.656699 4.075648 0.000000 30 P 1.593523 3.584567 1.656425 5.119656 0.000000 31 P 3.559858 1.637038 1.594631 2.757316 2.904768 32 H 8.535641 11.885268 10.797552 12.661380 9.436474 33 H 3.805449 8.193401 6.152157 9.588743 4.691471 34 H 2.085891 4.462519 3.254552 5.353795 2.911387 35 H 2.079952 5.291931 3.988914 6.348130 2.855821 36 H 2.565952 6.491058 4.539502 7.530717 4.113697 37 H 4.063971 6.808807 5.748545 7.399532 5.258907 38 H 4.177634 7.496532 6.321723 8.318910 5.225361 39 H 4.915850 9.303417 7.433458 10.366415 6.365849 40 H 9.240904 12.527109 11.304531 13.621362 9.672077 41 H 8.072112 11.491839 10.092245 12.721438 8.440697 42 H 4.862809 8.101220 6.608048 8.772291 6.331375 43 H 6.198554 9.754309 8.496070 10.513206 7.396801 44 H 7.148626 2.885350 5.325380 2.162109 5.947189 45 H 5.247668 2.612617 4.140031 2.139332 4.741402 46 H 3.078076 5.062659 3.241455 6.696123 2.140535 47 H 5.431971 2.606990 3.296679 2.797000 4.876759 31 32 33 34 35 31 P 0.000000 32 H 11.210393 0.000000 33 H 7.309232 6.437570 0.000000 34 H 3.263771 8.185231 5.113632 0.000000 35 H 4.439144 6.837555 3.792912 1.786142 0.000000 36 H 5.025889 8.061330 4.329118 2.517633 3.063466 37 H 5.629683 6.746026 5.551180 2.520305 2.936447 38 H 6.605006 4.729895 4.113941 3.468253 2.398622 39 H 8.091842 5.250870 3.371794 5.045396 4.286490 40 H 12.157561 4.485639 6.201754 9.773455 8.024493 41 H 11.098126 5.268118 4.876252 8.914228 7.159688 42 H 6.641920 7.775462 6.032309 3.898422 4.566891 43 H 8.788274 3.227035 5.090864 5.556395 4.643499 44 H 4.419665 12.983804 10.248691 6.633686 7.156015 45 H 2.805605 10.860126 8.583601 3.944396 4.958103 46 H 4.731702 10.022301 4.466362 4.899615 4.344870 47 H 2.121098 13.153768 9.226865 5.031430 6.450127 36 37 38 39 40 36 H 0.000000 37 H 2.777637 0.000000 38 H 3.760083 2.409238 0.000000 39 H 3.524108 3.901928 3.045025 0.000000 40 H 9.759274 9.397542 7.003433 7.236629 0.000000 41 H 8.808648 8.886445 6.564855 6.594382 1.744586 42 H 2.466458 2.300933 4.050988 3.693947 10.515184 43 H 5.136892 3.728081 2.288082 2.794595 6.628398 44 H 8.978816 8.646488 9.080458 11.407475 13.497285 45 H 6.327630 5.585928 6.574790 8.866928 12.312549 46 H 5.488545 7.001967 6.458333 7.089689 9.306033 47 H 6.441586 7.110118 8.475252 9.786811 14.268226 41 42 43 44 45 41 H 0.000000 42 H 9.911207 0.000000 43 H 6.602025 4.554599 0.000000 44 H 12.664378 10.320642 11.292940 0.000000 45 H 11.589021 7.206756 8.669122 3.377097 0.000000 46 H 7.834675 7.880488 8.431475 7.130151 6.676810 47 H 13.195154 7.764366 10.559642 4.831980 3.684070 46 47 46 H 0.000000 47 H 6.451343 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.273391 0.036582 2.014756 2 6 0 -3.734312 -0.975855 -1.383999 3 6 0 0.111378 0.806348 -0.429819 4 6 0 -5.252236 -1.428013 0.028665 5 6 0 -6.266516 -1.957741 0.854335 6 6 0 -4.840357 -0.124649 0.321499 7 6 0 -0.854388 1.836979 -0.995482 8 6 0 -1.409714 2.813026 0.063922 9 6 0 -2.655583 2.057740 0.549632 10 6 0 -3.154186 1.437094 -0.779898 11 7 0 -6.772325 -3.198306 0.669528 12 7 0 -6.762972 -1.197665 1.850428 13 7 0 -5.319818 0.655464 1.307594 14 7 0 -4.546909 -1.947600 -1.040763 15 7 0 -3.848973 0.156558 -0.594563 16 8 0 -1.838350 4.024900 -0.529327 17 8 0 -3.568269 2.879565 1.202673 18 8 0 6.535636 -1.733048 2.007531 19 8 0 4.866910 0.022259 2.636806 20 8 0 1.487054 -2.041455 -2.653877 21 8 0 5.071633 0.877002 -1.454700 22 8 0 6.745111 0.582674 0.842948 23 8 0 1.444496 -1.941361 -0.018326 24 8 0 3.275454 1.078348 0.475133 25 8 0 -2.008813 1.196864 -1.574753 26 8 0 0.595713 0.010717 -1.549668 27 8 0 4.795653 -0.977179 0.286927 28 8 0 3.089259 -0.569515 -1.557780 29 15 0 5.838328 -0.419689 1.447396 30 15 0 1.585573 -1.210996 -1.290995 31 15 0 3.991396 0.211764 -0.500141 32 1 0 -6.704934 0.609927 2.831961 33 1 0 -3.014732 -1.007987 -2.188704 34 1 0 0.962892 1.296265 0.051422 35 1 0 -0.377295 0.138676 0.284204 36 1 0 -0.350791 2.382395 -1.801425 37 1 0 -0.702288 2.994568 0.885016 38 1 0 -2.311724 1.228252 1.192054 39 1 0 -3.828510 2.137395 -1.286857 40 1 0 -7.414376 -3.565940 1.355553 41 1 0 -6.334834 -3.822805 0.009378 42 1 0 -1.051603 4.523883 -0.798275 43 1 0 -4.318562 2.294153 1.459967 44 1 0 5.959679 -2.242248 2.604230 45 1 0 4.140953 0.584353 2.276589 46 1 0 1.026294 -2.883994 -2.503502 47 1 0 5.891267 1.050529 -0.931441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2327864 0.0496019 0.0474663 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3995.7825332332 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67097496 A.U. after 11 cycles Convg = 0.5738D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001332300 RMS 0.000230367 Step number 41 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 1.03D-01 DXMaxT set to 1.81D-01 Eigenvalues --- 0.00119 0.00313 0.00403 0.00452 0.00615 Eigenvalues --- 0.00790 0.00834 0.01315 0.01392 0.01885 Eigenvalues --- 0.02117 0.02181 0.02241 0.02337 0.02370 Eigenvalues --- 0.02459 0.02627 0.02872 0.02988 0.03154 Eigenvalues --- 0.03319 0.03799 0.04275 0.04307 0.04654 Eigenvalues --- 0.04978 0.05153 0.05245 0.05404 0.05453 Eigenvalues --- 0.05502 0.05611 0.05679 0.05837 0.06009 Eigenvalues --- 0.06201 0.06216 0.06443 0.06773 0.07398 Eigenvalues --- 0.07740 0.09368 0.10352 0.11789 0.12947 Eigenvalues --- 0.13705 0.13743 0.14278 0.14837 0.15083 Eigenvalues --- 0.15423 0.15555 0.15886 0.15965 0.16000 Eigenvalues --- 0.16003 0.16011 0.16048 0.16109 0.16224 Eigenvalues --- 0.16384 0.16467 0.16778 0.16874 0.17663 Eigenvalues --- 0.18367 0.18870 0.19442 0.20475 0.21026 Eigenvalues --- 0.21899 0.22222 0.22525 0.23133 0.23354 Eigenvalues --- 0.23705 0.23733 0.24865 0.25014 0.25208 Eigenvalues --- 0.25213 0.25858 0.26028 0.26634 0.27836 Eigenvalues --- 0.28547 0.30292 0.32708 0.33914 0.34091 Eigenvalues --- 0.34187 0.34256 0.34284 0.34390 0.38044 Eigenvalues --- 0.39070 0.39678 0.39878 0.41435 0.41763 Eigenvalues --- 0.43149 0.43464 0.44024 0.44373 0.47773 Eigenvalues --- 0.49500 0.50329 0.51121 0.51212 0.51728 Eigenvalues --- 0.52576 0.53306 0.54540 0.55292 0.56432 Eigenvalues --- 0.59375 0.61321 0.62243 0.64617 0.71662 Eigenvalues --- 0.76796 0.77531 0.78078 0.79293 0.89040 Eigenvalues --- 0.91885 0.93580 0.94670 0.98247 0.98675 Eigenvalues --- 0.99388 0.99650 1.00053 1.00380 1.01644 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.498 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.55347 -0.23965 -0.16202 0.23430 -0.99961 DIIS coeff's: 0.06486 0.77997 -0.07232 0.02593 -0.27613 DIIS coeff's: -0.49305 0.71116 -0.13459 -0.00991 -0.02788 DIIS coeff's: -0.03892 0.13749 -0.05310 Cosine: 0.567 > 0.500 Length: 1.832 GDIIS step was calculated using 18 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.03324573 RMS(Int)= 0.00038154 Iteration 2 RMS(Cart)= 0.00120318 RMS(Int)= 0.00002406 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00002406 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52832 0.00003 -0.00012 -0.00003 -0.00015 2.52818 R2 2.52997 0.00003 0.00003 -0.00007 -0.00004 2.52993 R3 2.05518 -0.00002 -0.00009 -0.00002 -0.00011 2.05507 R4 2.48009 0.00001 -0.00026 -0.00017 -0.00043 2.47967 R5 2.61761 -0.00013 0.00036 -0.00003 0.00033 2.61793 R6 2.04088 -0.00000 -0.00004 -0.00001 -0.00005 2.04083 R7 2.87517 -0.00005 -0.00056 -0.00016 -0.00072 2.87445 R8 2.75257 0.00025 -0.00041 0.00039 -0.00002 2.75254 R9 2.06723 0.00005 -0.00056 0.00031 -0.00025 2.06698 R10 2.06527 0.00011 0.00016 0.00019 0.00035 2.06562 R11 2.66653 -0.00003 -0.00005 -0.00007 -0.00012 2.66640 R12 2.64167 0.00006 -0.00010 0.00014 0.00004 2.64171 R13 2.61243 -0.00009 0.00001 -0.00002 -0.00001 2.61241 R14 2.55568 -0.00002 -0.00008 -0.00006 -0.00014 2.55554 R15 2.54685 -0.00002 -0.00001 -0.00007 -0.00008 2.54677 R16 2.54296 0.00017 0.00005 0.00018 0.00023 2.54319 R17 2.60555 0.00001 0.00029 0.00005 0.00035 2.60590 R18 2.91740 0.00022 0.00082 -0.00020 0.00063 2.91803 R19 2.72409 0.00005 0.00036 0.00020 0.00058 2.72467 R20 2.07064 0.00007 0.00001 0.00007 0.00008 2.07072 R21 2.90217 -0.00026 0.00023 -0.00045 -0.00024 2.90193 R22 2.67536 -0.00021 -0.00001 0.00008 0.00007 2.67543 R23 2.07664 0.00004 -0.00001 0.00007 0.00007 2.07671 R24 2.92844 -0.00032 -0.00063 -0.00046 -0.00111 2.92733 R25 2.62859 -0.00013 -0.00016 -0.00038 -0.00053 2.62806 R26 2.08641 -0.00006 0.00016 -0.00007 0.00010 2.08651 R27 2.77529 0.00007 -0.00076 -0.00003 -0.00079 2.77450 R28 2.67340 -0.00004 0.00011 0.00054 0.00066 2.67407 R29 2.07194 0.00001 0.00035 -0.00015 0.00019 2.07213 R30 1.90667 -0.00003 -0.00007 -0.00009 -0.00016 1.90651 R31 1.90590 -0.00001 -0.00007 -0.00006 -0.00012 1.90578 R32 1.83244 -0.00002 -0.00004 0.00001 -0.00003 1.83241 R33 1.86293 -0.00018 0.00045 -0.00024 0.00022 1.86315 R34 3.00277 -0.00046 0.00025 -0.00043 -0.00018 3.00259 R35 1.83903 -0.00013 0.00009 -0.00015 -0.00006 1.83897 R36 3.01982 0.00023 -0.00048 0.00045 -0.00003 3.01979 R37 1.86377 0.00013 0.00027 -0.00014 0.00013 1.86390 R38 3.02168 0.00006 -0.00033 0.00014 -0.00019 3.02149 R39 1.83681 -0.00008 0.00005 -0.00012 -0.00006 1.83675 R40 3.00023 -0.00024 0.00050 -0.00022 0.00028 3.00050 R41 1.86664 0.00065 -0.00050 -0.00013 -0.00063 1.86600 R42 2.79803 0.00018 -0.00006 -0.00026 -0.00033 2.79771 R43 2.78568 0.00003 -0.00017 0.00004 -0.00013 2.78554 R44 2.81227 0.00014 0.00053 0.00004 0.00057 2.81284 R45 3.01132 0.00002 0.00024 -0.00040 -0.00016 3.01116 R46 3.13071 -0.00117 0.00323 -0.00002 0.00322 3.13393 R47 3.09355 -0.00055 -0.00002 -0.00089 -0.00091 3.09264 R48 3.13019 0.00018 -0.00061 -0.00002 -0.00063 3.12956 R49 3.01342 0.00125 -0.00330 0.00088 -0.00242 3.01099 A1 2.24234 0.00007 0.00001 0.00016 0.00018 2.24252 A2 2.01908 -0.00006 0.00008 -0.00002 0.00006 2.01914 A3 2.02175 -0.00002 -0.00009 -0.00014 -0.00023 2.02152 A4 1.98779 0.00004 0.00018 0.00011 0.00029 1.98808 A5 2.19614 -0.00003 -0.00020 0.00025 0.00005 2.19620 A6 2.09916 -0.00000 0.00000 -0.00035 -0.00035 2.09881 A7 1.87050 -0.00025 0.00084 -0.00125 -0.00040 1.87010 A8 1.93294 -0.00002 -0.00035 0.00164 0.00129 1.93423 A9 1.95294 0.00012 -0.00167 0.00152 -0.00014 1.95280 A10 1.90077 0.00023 -0.00198 -0.00160 -0.00358 1.89719 A11 1.89364 -0.00001 0.00115 -0.00002 0.00113 1.89477 A12 1.91159 -0.00006 0.00196 -0.00043 0.00153 1.91312 A13 2.02554 0.00008 0.00037 0.00022 0.00059 2.02613 A14 2.31624 -0.00013 -0.00047 -0.00036 -0.00082 2.31541 A15 1.94137 0.00006 0.00010 0.00013 0.00023 1.94160 A16 2.13322 -0.00002 -0.00009 0.00011 0.00002 2.13325 A17 2.07777 -0.00002 -0.00000 -0.00003 -0.00003 2.07774 A18 2.07208 0.00004 0.00009 -0.00008 0.00001 2.07209 A19 2.20066 -0.00006 -0.00055 -0.00031 -0.00086 2.19980 A20 1.83675 -0.00009 0.00005 -0.00019 -0.00015 1.83660 A21 2.24568 0.00015 0.00051 0.00051 0.00102 2.24670 A22 1.98391 -0.00002 -0.00066 0.00109 0.00039 1.98430 A23 1.93578 0.00009 -0.00132 -0.00039 -0.00176 1.93403 A24 1.89537 0.00001 0.00131 -0.00044 0.00089 1.89626 A25 1.84256 -0.00006 0.00158 -0.00006 0.00161 1.84417 A26 1.93409 -0.00001 -0.00271 0.00001 -0.00272 1.93138 A27 1.86871 -0.00002 0.00192 -0.00027 0.00163 1.87034 A28 1.77002 -0.00014 0.00074 -0.00019 0.00064 1.77066 A29 1.94179 0.00004 0.00029 -0.00031 -0.00003 1.94176 A30 1.96668 0.00001 -0.00062 0.00049 -0.00016 1.96652 A31 1.88377 -0.00000 0.00066 -0.00030 0.00035 1.88412 A32 1.94676 0.00010 -0.00086 0.00060 -0.00029 1.94647 A33 1.94614 -0.00001 -0.00011 -0.00030 -0.00039 1.94575 A34 1.75854 0.00024 -0.00081 -0.00006 -0.00078 1.75776 A35 1.97165 -0.00006 -0.00106 0.00049 -0.00062 1.97103 A36 1.87638 -0.00004 -0.00000 -0.00032 -0.00033 1.87605 A37 2.01341 -0.00018 0.00110 -0.00009 0.00098 2.01439 A38 1.87394 -0.00002 -0.00125 -0.00001 -0.00126 1.87267 A39 1.95525 0.00008 0.00169 -0.00005 0.00166 1.95692 A40 1.97486 0.00012 0.00153 0.00078 0.00227 1.97713 A41 1.86456 -0.00006 -0.00185 -0.00060 -0.00236 1.86220 A42 1.91640 -0.00009 -0.00005 -0.00037 -0.00042 1.91598 A43 1.88164 0.00001 -0.00192 0.00058 -0.00138 1.88026 A44 1.90107 -0.00006 0.00048 0.00003 0.00053 1.90161 A45 1.92475 0.00009 0.00179 -0.00044 0.00133 1.92608 A46 2.07067 -0.00003 0.00012 -0.00012 -0.00001 2.07066 A47 2.08886 0.00002 -0.00009 0.00040 0.00030 2.08916 A48 2.08916 0.00000 0.00007 0.00007 0.00014 2.08930 A49 2.06718 -0.00001 -0.00015 -0.00009 -0.00024 2.06693 A50 1.95288 -0.00007 0.00032 0.00004 0.00036 1.95324 A51 1.81309 -0.00004 -0.00004 -0.00009 -0.00013 1.81296 A52 1.84568 0.00004 -0.00028 0.00005 -0.00023 1.84545 A53 2.21647 -0.00013 -0.00122 -0.00120 -0.00242 2.21405 A54 2.21659 0.00009 0.00173 0.00136 0.00308 2.21967 A55 1.88711 0.00002 -0.00031 0.00019 -0.00012 1.88699 A56 1.84529 -0.00036 0.00092 -0.00116 -0.00025 1.84504 A57 1.97023 0.00024 -0.00032 -0.00002 -0.00034 1.96989 A58 1.91051 0.00009 -0.00431 0.00073 -0.00358 1.90693 A59 1.92573 -0.00002 -0.00075 -0.00073 -0.00149 1.92425 A60 1.89620 0.00048 0.00118 0.00116 0.00233 1.89853 A61 1.92537 0.00001 -0.00011 -0.00014 0.00000 1.92537 A62 2.09500 0.00097 0.00229 0.00081 0.00310 2.09811 A63 1.98404 -0.00100 -0.00507 0.00105 -0.00402 1.98002 A64 2.20991 0.00133 0.01323 -0.00028 0.01295 2.22286 A65 1.80593 0.00031 0.00079 0.00085 0.00163 1.80757 A66 2.02049 -0.00021 0.00023 -0.00105 -0.00083 2.01967 A67 1.81829 0.00021 0.00091 -0.00033 0.00057 1.81887 A68 2.08163 0.00010 0.00057 0.00083 0.00140 2.08303 A69 1.80476 -0.00062 -0.00371 0.00010 -0.00362 1.80115 A70 1.90423 0.00018 0.00087 -0.00042 0.00045 1.90468 A71 2.06308 0.00005 -0.00109 0.00014 -0.00094 2.06214 A72 1.79420 -0.00031 -0.00023 0.00090 0.00065 1.79486 A73 1.69087 -0.00046 -0.00079 0.00012 -0.00066 1.69021 A74 2.04941 0.00013 0.00029 0.00027 0.00055 2.04997 A75 2.00182 0.00026 0.00085 0.00059 0.00145 2.00328 A76 1.81403 0.00021 0.00091 -0.00228 -0.00138 1.81266 A77 2.06844 0.00006 0.00107 -0.00077 0.00031 2.06875 A78 1.83290 0.00037 0.00184 0.00030 0.00212 1.83502 A79 1.76343 -0.00054 0.00065 -0.00043 0.00023 1.76366 A80 1.92217 -0.00057 -0.00366 -0.00015 -0.00380 1.91837 A81 2.03509 0.00048 -0.00094 0.00120 0.00027 2.03535 A82 1.81418 0.00026 0.00167 -0.00015 0.00151 1.81569 D1 -0.00270 0.00006 0.00003 0.00076 0.00079 -0.00191 D2 -3.14043 -0.00001 0.00082 -0.00043 0.00039 -3.14004 D3 0.00127 -0.00005 0.00024 -0.00138 -0.00114 0.00013 D4 3.13900 0.00002 -0.00055 -0.00019 -0.00074 3.13826 D5 0.01114 0.00000 0.00025 -0.00010 0.00016 0.01130 D6 3.13837 0.00002 -0.00106 0.00041 -0.00065 3.13772 D7 -0.01428 0.00004 0.00028 0.00052 0.00080 -0.01348 D8 -3.05984 0.00004 -0.00235 -0.00181 -0.00414 -3.06399 D9 3.14079 0.00002 0.00151 0.00005 0.00155 -3.14084 D10 0.09523 0.00002 -0.00111 -0.00229 -0.00339 0.09184 D11 -3.09249 -0.00014 0.00480 0.00199 0.00683 -3.08566 D12 1.11782 -0.00011 0.00417 0.00162 0.00575 1.12357 D13 -0.93109 -0.00015 0.00181 0.00244 0.00425 -0.92685 D14 -1.02135 -0.00002 0.00272 0.00023 0.00298 -1.01837 D15 -3.09423 0.00000 0.00208 -0.00014 0.00190 -3.09232 D16 1.14005 -0.00004 -0.00027 0.00067 0.00040 1.14045 D17 1.11687 -0.00004 0.00382 0.00193 0.00578 1.12266 D18 -0.95600 -0.00001 0.00318 0.00156 0.00470 -0.95130 D19 -3.00491 -0.00005 0.00083 0.00238 0.00320 -3.00171 D20 -3.09443 0.00025 0.02371 0.02174 0.04546 -3.04897 D21 1.09691 0.00030 0.02475 0.02138 0.04613 1.14304 D22 -0.98268 0.00025 0.02287 0.02283 0.04570 -0.93699 D23 3.12363 -0.00002 -0.00038 -0.00043 -0.00081 3.12282 D24 -0.00190 -0.00004 -0.00015 -0.00080 -0.00095 -0.00285 D25 -0.02855 -0.00005 -0.00102 -0.00029 -0.00131 -0.02985 D26 3.12911 -0.00007 -0.00079 -0.00066 -0.00145 3.12767 D27 0.00057 0.00005 0.00047 0.00009 0.00056 0.00113 D28 3.12871 0.00004 0.00037 0.00079 0.00117 3.12988 D29 -3.13268 0.00007 0.00097 -0.00001 0.00096 -3.13172 D30 -0.00454 0.00006 0.00088 0.00069 0.00157 -0.00297 D31 -3.13520 -0.00002 -0.00008 -0.00051 -0.00060 -3.13579 D32 -0.00380 -0.00004 -0.00070 -0.00037 -0.00108 -0.00488 D33 3.01440 -0.00000 0.00018 0.00089 0.00107 3.01547 D34 0.15262 -0.00001 -0.00015 -0.00050 -0.00065 0.15197 D35 -0.14321 0.00002 -0.00006 0.00126 0.00121 -0.14200 D36 -3.00499 0.00001 -0.00039 -0.00013 -0.00051 -3.00550 D37 0.00285 -0.00000 -0.00007 0.00044 0.00036 0.00321 D38 -3.12325 -0.00002 0.00015 0.00008 0.00023 -3.12302 D39 -0.00018 -0.00000 -0.00050 0.00090 0.00041 0.00022 D40 -3.12516 0.00001 -0.00038 0.00004 -0.00033 -3.12548 D41 0.01059 -0.00006 -0.00068 -0.00070 -0.00138 0.00922 D42 3.05614 -0.00008 0.00173 0.00145 0.00319 3.05933 D43 3.13827 -0.00007 -0.00078 0.00002 -0.00077 3.13750 D44 -0.09937 -0.00008 0.00162 0.00217 0.00380 -0.09557 D45 -1.55382 -0.00008 -0.01088 -0.00017 -0.01104 -1.56486 D46 2.72999 -0.00002 -0.01214 0.00039 -0.01175 2.71823 D47 0.52948 -0.00004 -0.01174 0.00065 -0.01108 0.51840 D48 0.57171 -0.00003 -0.01184 -0.00005 -0.01189 0.55982 D49 -1.42766 0.00004 -0.01310 0.00051 -0.01260 -1.44027 D50 2.65501 0.00001 -0.01270 0.00077 -0.01193 2.64309 D51 2.58913 -0.00008 -0.01003 -0.00040 -0.01041 2.57872 D52 0.58976 -0.00002 -0.01129 0.00016 -0.01113 0.57863 D53 -1.61075 -0.00004 -0.01089 0.00042 -0.01046 -1.62120 D54 1.91562 -0.00003 0.01987 0.00259 0.02245 1.93807 D55 -0.24068 -0.00003 0.02044 0.00154 0.02197 -0.21871 D56 -2.30242 0.00002 0.02184 0.00169 0.02352 -2.27890 D57 -0.65593 -0.00005 -0.00010 -0.00143 -0.00156 -0.65749 D58 -2.81390 0.00004 -0.00036 -0.00154 -0.00192 -2.81582 D59 1.30309 0.00001 -0.00182 -0.00157 -0.00338 1.29971 D60 1.38620 -0.00007 0.00084 -0.00198 -0.00116 1.38504 D61 -0.77177 0.00002 0.00058 -0.00209 -0.00152 -0.77329 D62 -2.93796 -0.00001 -0.00088 -0.00212 -0.00299 -2.94094 D63 -2.75338 -0.00002 0.00060 -0.00218 -0.00160 -2.75499 D64 1.37183 0.00007 0.00033 -0.00229 -0.00197 1.36987 D65 -0.79436 0.00004 -0.00112 -0.00232 -0.00343 -0.79779 D66 -1.26149 -0.00009 -0.01255 -0.00109 -0.01360 -1.27509 D67 3.09430 0.00006 -0.01392 -0.00056 -0.01453 3.07977 D68 0.95032 -0.00005 -0.01322 -0.00092 -0.01414 0.93618 D69 2.61104 0.00009 0.00951 0.00304 0.01257 2.62361 D70 0.54313 0.00006 0.01221 0.00226 0.01450 0.55763 D71 -1.54412 0.00004 0.01118 0.00335 0.01452 -1.52960 D72 -1.54324 0.00008 0.00823 0.00355 0.01179 -1.53145 D73 2.67204 0.00005 0.01093 0.00277 0.01372 2.68576 D74 0.58478 0.00003 0.00989 0.00386 0.01374 0.59853 D75 0.65014 0.00004 0.01026 0.00342 0.01368 0.66382 D76 -1.41777 0.00001 0.01296 0.00264 0.01561 -1.40217 D77 2.77816 -0.00001 0.01193 0.00372 0.01563 2.79379 D78 3.13517 -0.00001 0.00062 0.00001 0.00065 3.13583 D79 1.12519 -0.00015 0.00170 -0.00021 0.00145 1.12664 D80 -1.02573 -0.00004 0.00110 -0.00009 0.00100 -1.02473 D81 -2.42379 -0.00003 -0.00608 -0.00131 -0.00742 -2.43121 D82 0.83362 -0.00002 -0.00908 -0.00401 -0.01313 0.82049 D83 -0.36581 -0.00004 -0.00873 -0.00121 -0.00990 -0.37572 D84 2.89160 -0.00003 -0.01173 -0.00392 -0.01561 2.87598 D85 1.72281 0.00005 -0.00743 -0.00139 -0.00881 1.71400 D86 -1.30296 0.00006 -0.01043 -0.00409 -0.01452 -1.31748 D87 -0.19386 0.00005 -0.02059 -0.00234 -0.02297 -0.21683 D88 -2.32163 -0.00006 -0.02031 -0.00325 -0.02357 -2.34520 D89 1.88800 -0.00005 -0.02076 -0.00339 -0.02414 1.86385 D90 0.55376 -0.00012 -0.00275 -0.00099 -0.00373 0.55003 D91 2.86400 0.00013 -0.00111 0.00006 -0.00106 2.86294 D92 -1.32847 0.00038 0.00072 -0.00128 -0.00056 -1.32903 D93 -2.74346 0.00002 0.01293 0.00309 0.01603 -2.72743 D94 1.26571 -0.00006 0.01145 0.00311 0.01454 1.28026 D95 -0.85108 0.00015 0.01292 0.00306 0.01599 -0.83510 D96 0.36240 -0.00017 -0.01263 -0.00952 -0.02215 0.34026 D97 -1.92626 -0.00010 -0.01196 -0.01081 -0.02278 -1.94903 D98 2.50631 -0.00014 -0.01265 -0.00863 -0.02129 2.48502 D99 1.32466 -0.00019 -0.00982 -0.00274 -0.01256 1.31210 D100 -0.83004 0.00023 -0.00723 -0.00226 -0.00948 -0.83952 D101 -2.71239 0.00003 -0.00977 -0.00203 -0.01180 -2.72419 D102 2.84600 -0.00012 -0.02488 -0.00778 -0.03265 2.81334 D103 0.54915 -0.00001 -0.02340 -0.00898 -0.03239 0.51677 D104 -1.68241 -0.00064 -0.02554 -0.00802 -0.03355 -1.71597 D105 -3.09596 -0.00021 -0.00907 -0.00018 -0.00926 -3.10521 D106 1.30413 -0.00040 -0.00896 -0.00103 -0.00998 1.29415 D107 -0.92835 -0.00023 -0.00780 -0.00185 -0.00966 -0.93801 D108 1.28175 0.00019 0.00541 0.00147 0.00688 1.28864 D109 -0.96384 0.00023 0.00517 0.00231 0.00748 -0.95637 D110 3.12682 -0.00019 0.00732 0.00105 0.00837 3.13519 D111 -2.95607 -0.00006 -0.02358 -0.01032 -0.03388 -2.98995 D112 -0.76719 -0.00016 -0.02493 -0.00979 -0.03475 -0.80193 D113 1.49344 0.00036 -0.02326 -0.01085 -0.03411 1.45933 D114 -2.88794 0.00018 -0.00105 0.01069 0.00966 -2.87828 D115 -0.62054 0.00014 0.00030 0.01014 0.01042 -0.61011 D116 1.49825 -0.00011 -0.00367 0.01056 0.00688 1.50513 Item Value Threshold Converged? Maximum Force 0.001332 0.002500 YES RMS Force 0.000230 0.001667 YES Maximum Displacement 0.170394 0.010000 NO RMS Displacement 0.033381 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361680 0.000000 3 C 6.901210 4.380228 0.000000 4 C 2.670215 2.122014 5.861066 0.000000 5 C 2.307099 3.518940 7.100679 1.411000 0.000000 6 C 2.224474 2.203863 5.120189 1.397934 2.383271 7 C 6.460152 4.056342 1.521094 5.581562 6.872752 8 C 5.930655 4.680765 2.566269 5.726521 6.857122 9 C 4.396033 3.757839 3.198947 4.379073 5.410596 10 C 4.420102 2.552410 3.355030 3.642507 4.888424 11 N 3.538515 4.286887 8.074426 2.419667 1.352331 12 N 1.337853 4.436518 7.541820 2.377744 1.347690 13 N 1.338783 3.524600 5.723806 2.445223 2.815918 14 N 4.031317 1.312182 5.482789 1.382430 2.558485 15 N 3.564550 1.385350 4.044368 2.206488 3.523624 16 O 6.481959 5.415161 3.762157 6.454985 7.568125 17 O 4.003158 4.642156 4.534209 4.766564 5.545251 18 O 12.927886 10.864212 7.311687 11.974937 12.874337 19 O 11.181219 9.571563 5.679572 10.586319 11.492893 20 O 9.269706 5.462081 3.862772 7.261822 8.493160 21 O 11.946543 9.032433 5.097158 10.721441 11.955010 22 O 13.132757 10.866689 6.771985 12.239689 13.309296 23 O 8.208027 5.441058 3.077094 6.712839 7.756890 24 O 9.797527 7.591840 3.319575 8.966624 10.093746 25 O 5.693090 2.778334 2.439479 4.466850 5.826185 26 O 7.766616 4.489066 1.456583 6.266969 7.573649 27 O 11.268621 8.721229 5.067740 10.089864 11.149213 28 O 10.058165 6.859885 3.488596 8.553807 9.779151 29 P 12.159947 10.029738 6.145382 11.261970 12.255796 30 P 8.617146 5.336753 2.645104 6.975859 8.182409 31 P 10.613589 7.903238 3.946103 9.444620 10.615997 32 H 1.087497 5.395750 7.575825 3.757439 3.270255 33 H 5.420345 1.079961 4.055658 3.177702 4.553159 34 H 7.624418 5.447114 1.093800 6.819873 8.002652 35 H 6.175474 3.953657 1.093077 5.168787 6.318223 36 H 7.425308 4.791246 2.140176 6.475715 7.805969 37 H 6.407934 5.496278 2.676906 6.409124 7.455033 38 H 4.222325 3.683233 2.954880 4.137046 5.097440 39 H 4.629207 3.111756 4.247278 4.062902 5.232503 40 H 3.835672 5.267533 8.919509 3.317410 2.038265 41 H 4.349540 4.098864 7.986344 2.628318 2.048733 42 H 7.434336 6.154850 3.910510 7.334221 8.482665 43 H 3.032169 4.367068 5.049697 4.088152 4.709132 44 H 12.439046 10.575154 7.233516 11.543673 12.365237 45 H 10.464828 8.841906 4.818148 9.901855 10.854609 46 H 9.038528 5.229048 4.328123 6.901275 8.058171 47 H 12.613885 9.883040 5.833003 11.500558 12.699002 6 7 8 9 10 6 C 0.000000 7 C 4.640471 0.000000 8 C 4.525381 1.544155 0.000000 9 C 3.096770 2.384145 1.535634 0.000000 10 C 2.550323 2.344780 2.375315 1.549076 0.000000 11 N 3.647274 7.956429 8.082641 6.679444 6.056880 12 N 2.681188 7.233426 6.925508 5.401479 5.188077 13 N 1.345796 5.166062 4.635595 3.104744 3.112251 14 N 2.294759 5.299278 5.812884 4.708360 3.668340 15 N 1.378982 3.465735 3.669181 2.520540 1.468204 16 O 5.188795 2.444149 1.415776 2.388058 2.912189 17 O 3.373717 3.645208 2.440587 1.390708 2.486545 18 O 11.617991 8.731909 9.348984 10.038023 10.561722 19 O 10.000137 6.983037 7.307018 8.054463 8.816914 20 O 7.229236 4.811916 6.261700 6.630363 6.068155 21 O 10.165828 6.070551 7.005194 8.132512 8.314897 22 O 11.663912 7.945110 8.533360 9.563439 10.097696 23 O 6.539793 4.516801 5.535319 5.737932 5.735393 24 O 8.268113 4.471142 5.054088 6.063085 6.597070 25 O 3.653510 1.441833 2.380226 2.379400 1.415055 26 O 5.782952 2.396230 3.804845 4.386648 4.098047 27 O 9.696375 6.453737 7.293798 8.065935 8.387785 28 O 8.181987 4.683582 5.894386 6.686331 6.622694 29 P 10.768483 7.476016 8.065975 8.905992 9.456036 30 P 6.716761 3.914304 5.197880 5.658969 5.446020 31 P 8.917138 5.165043 6.066110 7.019925 7.284316 32 H 3.212420 7.101343 6.366953 4.868342 5.136622 33 H 3.227118 3.779158 4.723595 4.128322 2.822124 34 H 6.006538 2.166337 2.816087 3.739384 4.211396 35 H 4.506347 2.179029 2.878015 3.003917 3.261731 36 H 5.563677 1.095778 2.186118 3.305261 3.123484 37 H 5.215427 2.213675 1.098945 2.191847 3.347044 38 H 3.002162 2.696723 2.143929 1.104133 2.153086 39 H 2.962231 2.994136 2.842107 2.179797 1.096524 40 H 4.420405 8.827435 8.859649 7.413271 6.910475 41 H 4.001197 7.953314 8.269586 6.960288 6.196977 42 H 6.101065 2.707850 1.948959 3.235707 3.738145 43 H 2.716061 4.271476 3.267301 1.910190 2.666740 44 H 11.233489 8.695857 9.259499 9.814396 10.372037 45 H 9.241134 6.062285 6.351221 7.157920 7.938467 46 H 7.044889 5.285977 6.691238 6.851440 6.223005 47 H 10.916723 6.834189 7.642278 8.792445 9.094772 11 12 13 14 15 11 N 0.000000 12 N 2.323089 0.000000 13 N 4.167273 2.410709 0.000000 14 N 3.071813 3.718842 3.590024 0.000000 15 N 4.625816 4.038420 2.456579 2.261517 0.000000 16 O 8.826592 7.559979 5.178937 6.576439 4.358102 17 O 6.886751 5.215916 2.827777 5.407955 3.270450 18 O 13.483279 13.318224 12.109097 11.523759 10.879666 19 O 12.293469 11.758644 10.305364 10.335617 9.308139 20 O 8.962951 9.417452 8.302361 6.231937 6.107381 21 O 12.741202 12.509823 10.808280 10.064799 9.034182 22 O 14.091166 13.715114 12.120888 11.768768 10.740565 23 O 8.343066 8.441495 7.349867 6.080174 5.713279 24 O 10.997620 10.458899 8.709381 8.585069 7.317206 25 O 6.854918 6.328099 4.423535 4.072421 2.328830 26 O 8.382481 8.230563 6.625981 5.573943 4.581503 27 O 11.818790 11.690859 10.315512 9.518049 8.786314 28 O 10.463106 10.462095 8.988420 7.796264 7.065082 29 P 12.982567 12.666226 11.232663 10.826051 9.941011 30 P 8.823524 8.924524 7.610046 6.194401 5.651176 31 P 11.395577 11.143134 9.537649 8.862549 7.879443 32 H 4.379690 2.057631 2.059959 5.117843 4.484289 33 H 5.203340 5.513466 4.506547 2.132451 2.143145 34 H 9.006025 8.343849 6.457848 6.524899 5.013487 35 H 7.267195 6.745230 5.101818 4.891942 3.617485 36 H 8.863419 8.203183 6.109476 6.083332 4.319916 37 H 8.682221 7.435489 5.192559 6.560423 4.493488 38 H 6.314453 5.118484 3.067668 4.487179 2.594334 39 H 6.405766 5.450562 3.354133 4.154096 2.098530 40 H 1.008881 2.505382 4.712487 4.071340 5.511150 41 H 1.008497 3.234809 4.771718 2.794738 4.730595 42 H 9.723702 8.505784 6.130707 7.365353 5.194333 43 H 6.060543 4.274580 1.919563 4.922471 2.995988 44 H 12.938745 12.784192 11.696334 11.149206 10.589485 45 H 11.718633 11.101937 9.531093 9.671488 8.511140 46 H 8.405036 9.054521 8.175902 5.818331 6.029233 47 H 13.497560 13.203745 11.494617 10.897232 9.830984 16 17 18 19 20 16 O 0.000000 17 O 2.702792 0.000000 18 O 10.466038 11.122792 0.000000 19 O 8.389585 9.008035 2.503874 0.000000 20 O 7.225984 8.019676 6.920407 6.621886 0.000000 21 O 7.725015 9.329270 4.584372 4.177545 4.763628 22 O 9.391665 10.621380 2.599620 2.657919 6.854965 23 O 6.818816 7.043289 5.510870 4.791311 2.636905 24 O 6.016670 7.169030 4.555718 2.855982 4.770204 25 O 3.029461 3.603817 9.700139 8.114015 4.850630 26 O 4.800698 5.764322 7.127747 5.941703 2.495536 27 O 8.368190 9.272790 2.562983 2.552268 4.579188 28 O 6.854905 8.018764 5.096751 4.578890 2.435159 29 P 9.095729 9.985620 1.588902 1.598005 6.221090 30 P 6.303896 7.033374 5.987366 5.265257 1.598901 31 P 7.008774 8.241107 4.066599 3.248289 4.001807 32 H 6.826931 4.196700 13.460759 11.606640 10.185919 33 H 5.428464 5.185674 10.483118 9.318969 4.628090 34 H 3.947955 4.941229 6.631222 4.819144 4.342773 35 H 4.233168 4.317868 7.338781 5.721264 4.087147 36 H 2.549533 4.425562 8.886298 7.211279 4.864718 37 H 2.086073 2.883886 8.707735 6.524143 6.529313 38 H 3.318204 2.075989 9.352858 7.417844 6.295569 39 H 2.832916 2.614593 11.529638 9.744342 6.864581 40 H 9.603152 7.503309 14.113008 12.921644 9.866223 41 H 9.058540 7.344252 13.227931 12.194742 8.440607 42 H 0.969669 3.607374 10.219243 8.143189 7.282500 43 H 3.620224 0.985938 11.576382 9.530025 8.307750 44 H 10.452049 10.870928 0.973139 2.515283 6.952187 45 H 7.410723 8.112001 3.340318 0.986334 6.172926 46 H 7.719958 8.222688 7.254868 7.065491 0.971966 47 H 8.359031 9.936643 4.114775 3.851978 5.647706 21 22 23 24 25 21 O 0.000000 22 O 2.865946 0.000000 23 O 4.831126 5.968853 0.000000 24 O 2.644685 3.518961 3.609422 0.000000 25 O 7.116434 9.115707 4.883972 5.683428 0.000000 26 O 4.548678 6.610720 2.622529 3.505924 2.863002 27 O 2.560598 2.559567 3.528380 2.559956 7.380525 28 O 2.455535 4.526403 2.638510 2.622884 5.404632 29 P 3.273451 1.480483 4.909948 3.110885 8.555760 30 P 4.067881 5.877630 1.474046 3.360621 4.316219 31 P 1.587797 3.088277 3.397158 1.488490 6.188208 32 H 12.592059 13.646542 8.984606 10.334283 6.466562 33 H 8.361860 10.378247 5.048250 7.187805 2.497155 34 H 4.450911 5.905822 3.292056 2.390783 3.388386 35 H 5.786769 7.165572 2.756216 3.801693 2.686175 36 H 5.696726 7.814880 5.009104 4.489262 2.052323 37 H 6.666741 7.881163 5.452945 4.486642 3.314222 38 H 7.909774 9.130237 5.041494 5.694546 2.772179 39 H 9.023783 10.917987 6.761212 7.417984 2.069838 40 H 13.586709 14.820521 9.113015 11.768054 7.773503 41 H 12.455265 13.880535 8.010996 10.873005 6.808428 42 H 7.242112 8.930971 6.971837 5.697122 3.566052 43 H 9.998577 11.260299 7.282473 7.811645 3.968061 44 H 5.201037 3.419402 5.256631 4.754157 9.601895 45 H 3.840010 2.976716 4.372899 2.021259 7.241500 46 H 5.607539 7.494126 2.684658 5.453062 5.130928 47 H 0.987447 2.036940 5.464452 2.967362 7.951168 26 27 28 29 30 26 O 0.000000 27 O 4.681559 0.000000 28 O 2.558468 2.545877 0.000000 29 P 6.037031 1.658402 4.074942 0.000000 30 P 1.593439 3.598593 1.656091 5.132305 0.000000 31 P 3.548120 1.636554 1.593348 2.754712 2.912715 32 H 8.558599 11.901380 10.815457 12.683728 9.434182 33 H 3.853140 8.222988 6.174416 9.618757 4.704483 34 H 2.083190 4.480788 3.294608 5.357631 2.931450 35 H 2.080899 5.282671 3.988152 6.336639 2.841317 36 H 2.564055 6.514505 4.583415 7.539642 4.122898 37 H 4.061274 6.832096 5.790970 7.413659 5.265067 38 H 4.186468 7.510369 6.342602 8.333376 5.219650 39 H 4.918580 9.307719 7.445655 10.365230 6.352389 40 H 9.285370 12.560790 11.321101 13.669591 9.683567 41 H 8.121072 11.528624 10.109085 12.771519 8.455737 42 H 4.861470 8.124339 6.658114 8.777801 6.341716 43 H 6.209488 9.769575 8.519960 10.528399 7.391549 44 H 7.132995 2.887090 5.325986 2.161780 5.962239 45 H 5.191762 2.599071 4.108334 2.136876 4.724397 46 H 3.087527 5.086147 3.233982 6.722886 2.139404 47 H 5.418577 2.615380 3.298663 2.807381 4.883014 31 32 33 34 35 31 P 0.000000 32 H 11.253858 0.000000 33 H 7.341679 6.437648 0.000000 34 H 3.303635 8.201551 5.149427 0.000000 35 H 4.450142 6.862192 3.832694 1.787146 0.000000 36 H 5.061285 8.059298 4.336774 2.519217 3.063647 37 H 5.684061 6.742964 5.561867 2.518947 2.934455 38 H 6.646511 4.732307 4.119230 3.480313 2.412078 39 H 8.111154 5.267787 3.362302 5.042817 4.297894 40 H 12.203496 4.485475 6.200652 9.811996 8.067399 41 H 11.141549 5.267972 4.874958 8.956509 7.205702 42 H 6.687768 7.769962 6.042964 3.889707 4.567279 43 H 8.831777 3.223525 5.085779 5.564848 4.659145 44 H 4.416653 12.954609 10.271406 6.611836 7.116214 45 H 2.779571 10.890948 8.593444 3.902794 4.929266 46 H 4.734486 9.991041 4.449415 4.913827 4.325889 47 H 2.122627 13.213593 9.255398 5.077583 6.468293 36 37 38 39 40 36 H 0.000000 37 H 2.779815 0.000000 38 H 3.757865 2.409671 0.000000 39 H 3.502860 3.893614 3.045741 0.000000 40 H 9.763496 9.405528 7.012357 7.243567 0.000000 41 H 8.814422 8.896667 6.574249 6.596997 1.744525 42 H 2.472134 2.295854 4.050041 3.685619 10.516522 43 H 5.132708 3.726374 2.288719 2.804150 6.622271 44 H 8.968476 8.611020 9.048075 11.379091 13.521976 45 H 6.282143 5.565210 6.579928 8.837501 12.376439 46 H 5.485541 6.992753 6.429624 7.053756 9.285472 47 H 6.489762 7.190615 8.533377 9.816416 14.315823 41 42 43 44 45 41 H 0.000000 42 H 9.915178 0.000000 43 H 6.595297 4.551763 0.000000 44 H 12.701380 10.288710 11.257074 0.000000 45 H 11.648667 7.157058 8.674413 3.371991 0.000000 46 H 7.818049 7.879082 8.399574 7.179025 6.674479 47 H 13.235563 7.837299 10.623720 4.845569 3.676524 46 47 46 H 0.000000 47 H 6.447095 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.287119 0.070377 2.011638 2 6 0 -3.751164 -0.991126 -1.374568 3 6 0 0.125730 0.814130 -0.427396 4 6 0 -5.272934 -1.419041 0.041077 5 6 0 -6.291384 -1.934687 0.870408 6 6 0 -4.853498 -0.115205 0.320906 7 6 0 -0.852579 1.822930 -1.009601 8 6 0 -1.415807 2.813634 0.032365 9 6 0 -2.661297 2.062534 0.525089 10 6 0 -3.153016 1.422022 -0.796876 11 7 0 -6.804629 -3.173717 0.696675 12 7 0 -6.784137 -1.162286 1.858770 13 7 0 -5.329787 0.677022 1.299013 14 7 0 -4.569259 -1.954436 -1.021612 15 7 0 -3.860231 0.150848 -0.597913 16 8 0 -1.845110 4.015052 -0.581408 17 8 0 -3.577143 2.892003 1.163271 18 8 0 6.522160 -1.674903 2.092756 19 8 0 4.877886 0.141372 2.609370 20 8 0 1.456831 -2.085642 -2.604666 21 8 0 5.105694 0.775686 -1.513448 22 8 0 6.780447 0.567320 0.802893 23 8 0 1.419622 -1.940319 0.027968 24 8 0 3.324089 1.101407 0.413765 25 8 0 -2.000269 1.156874 -1.573568 26 8 0 0.622178 0.008808 -1.534929 27 8 0 4.803738 -0.985535 0.320560 28 8 0 3.097677 -0.637458 -1.536775 29 15 0 5.851662 -0.382846 1.455865 30 15 0 1.578714 -1.234791 -1.256451 31 15 0 4.018815 0.176577 -0.523063 32 1 0 -6.715455 0.654085 2.823095 33 1 0 -3.030435 -1.036231 -2.177582 34 1 0 0.972224 1.321152 0.044596 35 1 0 -0.355104 0.151301 0.296670 36 1 0 -0.357217 2.360508 -1.825906 37 1 0 -0.712382 3.010206 0.853482 38 1 0 -2.317031 1.242278 1.179129 39 1 0 -3.815434 2.119542 -1.323216 40 1 0 -7.450406 -3.530489 1.384808 41 1 0 -6.370826 -3.807071 0.042654 42 1 0 -1.058339 4.517812 -0.843097 43 1 0 -4.326845 2.308691 1.427409 44 1 0 5.933981 -2.139072 2.713715 45 1 0 4.157994 0.682104 2.206604 46 1 0 0.991554 -2.921753 -2.433928 47 1 0 5.928187 0.970107 -1.002804 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2338025 0.0493339 0.0472372 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3992.6724709025 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67103507 A.U. after 12 cycles Convg = 0.3225D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001240927 RMS 0.000184881 Step number 42 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.79D+00 RLast= 1.57D-01 DXMaxT set to 2.56D-01 Eigenvalues --- 0.00117 0.00270 0.00362 0.00454 0.00585 Eigenvalues --- 0.00702 0.00854 0.01316 0.01372 0.01883 Eigenvalues --- 0.02116 0.02180 0.02241 0.02331 0.02373 Eigenvalues --- 0.02466 0.02611 0.02873 0.02985 0.03151 Eigenvalues --- 0.03329 0.03798 0.04281 0.04376 0.04651 Eigenvalues --- 0.04973 0.05146 0.05241 0.05385 0.05474 Eigenvalues --- 0.05505 0.05644 0.05680 0.05837 0.06009 Eigenvalues --- 0.06203 0.06216 0.06431 0.06900 0.07401 Eigenvalues --- 0.07730 0.09379 0.10362 0.11807 0.12951 Eigenvalues --- 0.13674 0.13732 0.14294 0.14832 0.15032 Eigenvalues --- 0.15434 0.15541 0.15888 0.15967 0.16000 Eigenvalues --- 0.16003 0.16010 0.16047 0.16097 0.16313 Eigenvalues --- 0.16370 0.16479 0.16792 0.17008 0.17716 Eigenvalues --- 0.18377 0.18881 0.19658 0.20305 0.20938 Eigenvalues --- 0.21919 0.22254 0.22463 0.23090 0.23328 Eigenvalues --- 0.23644 0.23718 0.24703 0.25013 0.25076 Eigenvalues --- 0.25227 0.25977 0.26037 0.27158 0.27803 Eigenvalues --- 0.28567 0.30696 0.32645 0.33913 0.34100 Eigenvalues --- 0.34190 0.34258 0.34291 0.34552 0.38008 Eigenvalues --- 0.39077 0.39743 0.39869 0.41249 0.42615 Eigenvalues --- 0.43425 0.43513 0.44025 0.44374 0.47954 Eigenvalues --- 0.49658 0.50329 0.51125 0.51217 0.51737 Eigenvalues --- 0.52586 0.53325 0.54536 0.55367 0.56486 Eigenvalues --- 0.59566 0.61321 0.62244 0.64616 0.71288 Eigenvalues --- 0.76700 0.77091 0.77941 0.78487 0.89197 Eigenvalues --- 0.91692 0.94203 0.94814 0.98184 0.98680 Eigenvalues --- 0.99462 0.99582 1.00322 1.00586 1.06892 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.411 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.68274 -1.26438 0.76783 0.06634 -0.06271 DIIS coeff's: -0.28544 -0.00341 0.09305 -0.26850 0.52589 DIIS coeff's: -0.13655 -0.26817 0.26418 -0.02051 -0.18613 DIIS coeff's: 0.10289 -0.03989 0.03277 Cosine: 0.615 > 0.500 Length: 1.421 GDIIS step was calculated using 18 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.02251854 RMS(Int)= 0.00013322 Iteration 2 RMS(Cart)= 0.00062264 RMS(Int)= 0.00002113 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00002113 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52818 0.00005 -0.00005 0.00006 0.00001 2.52818 R2 2.52993 0.00003 0.00006 0.00005 0.00010 2.53004 R3 2.05507 0.00002 -0.00007 0.00003 -0.00004 2.05503 R4 2.47967 0.00011 -0.00003 0.00003 0.00000 2.47967 R5 2.61793 -0.00013 0.00010 -0.00000 0.00010 2.61803 R6 2.04083 0.00002 -0.00003 0.00006 0.00003 2.04087 R7 2.87445 -0.00003 0.00033 -0.00033 -0.00000 2.87445 R8 2.75254 0.00010 0.00054 0.00017 0.00071 2.75325 R9 2.06698 0.00018 -0.00056 0.00051 -0.00005 2.06693 R10 2.06562 -0.00003 0.00001 -0.00019 -0.00018 2.06543 R11 2.66640 0.00002 -0.00000 -0.00000 -0.00001 2.66640 R12 2.64171 0.00003 -0.00009 -0.00005 -0.00014 2.64157 R13 2.61241 -0.00009 0.00025 -0.00024 0.00001 2.61242 R14 2.55554 -0.00001 -0.00008 -0.00005 -0.00012 2.55541 R15 2.54677 0.00004 0.00009 -0.00003 0.00006 2.54683 R16 2.54319 0.00005 0.00021 0.00018 0.00039 2.54358 R17 2.60590 -0.00004 0.00011 -0.00002 0.00010 2.60600 R18 2.91803 0.00020 0.00087 0.00007 0.00095 2.91898 R19 2.72467 -0.00004 -0.00012 0.00037 0.00027 2.72494 R20 2.07072 0.00006 0.00001 0.00001 0.00002 2.07074 R21 2.90193 -0.00025 -0.00072 -0.00034 -0.00107 2.90085 R22 2.67543 -0.00019 -0.00061 0.00032 -0.00029 2.67514 R23 2.07671 -0.00003 0.00013 -0.00008 0.00006 2.07676 R24 2.92733 -0.00023 -0.00008 0.00027 0.00019 2.92752 R25 2.62806 -0.00003 -0.00028 0.00032 0.00004 2.62810 R26 2.08651 0.00000 -0.00042 0.00032 -0.00010 2.08641 R27 2.77450 0.00011 0.00048 -0.00006 0.00042 2.77492 R28 2.67407 0.00002 -0.00077 0.00044 -0.00033 2.67374 R29 2.07213 0.00002 0.00003 -0.00001 0.00002 2.07215 R30 1.90651 0.00004 -0.00007 -0.00001 -0.00008 1.90643 R31 1.90578 0.00005 -0.00010 0.00003 -0.00007 1.90571 R32 1.83241 -0.00004 0.00001 0.00001 0.00002 1.83243 R33 1.86315 -0.00011 -0.00012 0.00029 0.00017 1.86332 R34 3.00259 -0.00032 -0.00008 -0.00037 -0.00045 3.00214 R35 1.83897 -0.00012 0.00005 -0.00013 -0.00009 1.83888 R36 3.01979 0.00007 0.00066 0.00001 0.00067 3.02046 R37 1.86390 0.00084 -0.00035 -0.00000 -0.00035 1.86355 R38 3.02149 0.00021 0.00012 0.00013 0.00025 3.02174 R39 1.83675 -0.00002 0.00014 -0.00012 0.00001 1.83676 R40 3.00050 -0.00062 0.00017 -0.00036 -0.00020 3.00031 R41 1.86600 0.00060 0.00025 -0.00011 0.00014 1.86614 R42 2.79771 0.00018 0.00022 -0.00023 -0.00001 2.79770 R43 2.78554 0.00004 0.00012 -0.00001 0.00011 2.78565 R44 2.81284 0.00048 -0.00006 -0.00000 -0.00006 2.81278 R45 3.01116 -0.00027 -0.00003 -0.00046 -0.00049 3.01068 R46 3.13393 -0.00100 -0.00030 -0.00033 -0.00063 3.13330 R47 3.09264 -0.00026 -0.00019 -0.00068 -0.00087 3.09177 R48 3.12956 -0.00024 0.00091 -0.00023 0.00068 3.13024 R49 3.01099 0.00109 0.00105 0.00058 0.00163 3.01262 A1 2.24252 0.00001 0.00020 -0.00021 -0.00001 2.24251 A2 2.01914 -0.00003 -0.00010 0.00007 -0.00003 2.01912 A3 2.02152 0.00002 -0.00010 0.00014 0.00004 2.02155 A4 1.98808 -0.00001 -0.00005 0.00008 0.00004 1.98812 A5 2.19620 -0.00005 0.00018 -0.00042 -0.00024 2.19595 A6 2.09881 0.00006 -0.00013 0.00034 0.00021 2.09903 A7 1.87010 -0.00016 -0.00035 -0.00015 -0.00050 1.86960 A8 1.93423 -0.00011 0.00050 -0.00053 -0.00002 1.93421 A9 1.95280 0.00005 -0.00011 0.00058 0.00048 1.95328 A10 1.89719 0.00020 -0.00093 0.00015 -0.00077 1.89641 A11 1.89477 0.00008 0.00028 0.00074 0.00101 1.89579 A12 1.91312 -0.00005 0.00054 -0.00076 -0.00021 1.91291 A13 2.02613 0.00001 0.00016 0.00001 0.00017 2.02630 A14 2.31541 -0.00004 -0.00013 -0.00011 -0.00025 2.31517 A15 1.94160 0.00003 -0.00002 0.00011 0.00008 1.94169 A16 2.13325 -0.00003 0.00003 -0.00022 -0.00019 2.13305 A17 2.07774 -0.00001 -0.00008 0.00004 -0.00004 2.07770 A18 2.07209 0.00004 0.00007 0.00016 0.00023 2.07232 A19 2.19980 0.00001 -0.00004 -0.00010 -0.00015 2.19966 A20 1.83660 -0.00004 0.00001 0.00000 0.00002 1.83662 A21 2.24670 0.00003 0.00003 0.00008 0.00011 2.24681 A22 1.98430 -0.00003 -0.00050 -0.00025 -0.00079 1.98351 A23 1.93403 0.00006 0.00055 0.00026 0.00078 1.93481 A24 1.89626 -0.00001 0.00111 -0.00063 0.00050 1.89676 A25 1.84417 -0.00005 -0.00042 0.00015 -0.00019 1.84398 A26 1.93138 0.00004 -0.00021 0.00043 0.00021 1.93159 A27 1.87034 -0.00000 -0.00059 0.00010 -0.00052 1.86982 A28 1.77066 -0.00006 -0.00083 0.00053 -0.00023 1.77043 A29 1.94176 -0.00001 0.00026 -0.00025 0.00000 1.94176 A30 1.96652 -0.00002 -0.00039 -0.00039 -0.00081 1.96571 A31 1.88412 -0.00000 0.00029 0.00026 0.00054 1.88466 A32 1.94647 0.00005 -0.00019 0.00017 -0.00004 1.94643 A33 1.94575 0.00003 0.00074 -0.00023 0.00053 1.94628 A34 1.75776 0.00013 0.00113 -0.00023 0.00097 1.75873 A35 1.97103 -0.00006 -0.00011 0.00071 0.00057 1.97160 A36 1.87605 -0.00001 0.00019 -0.00056 -0.00039 1.87566 A37 2.01439 -0.00005 -0.00169 0.00137 -0.00037 2.01402 A38 1.87267 0.00000 0.00037 -0.00040 -0.00003 1.87264 A39 1.95692 0.00001 0.00028 -0.00094 -0.00064 1.95628 A40 1.97713 0.00002 -0.00159 0.00114 -0.00048 1.97665 A41 1.86220 0.00000 0.00062 -0.00035 0.00035 1.86255 A42 1.91598 -0.00007 -0.00055 0.00018 -0.00039 1.91559 A43 1.88026 0.00002 0.00112 0.00031 0.00139 1.88165 A44 1.90161 -0.00002 0.00019 -0.00075 -0.00053 1.90107 A45 1.92608 0.00005 0.00026 -0.00054 -0.00030 1.92578 A46 2.07066 -0.00001 0.00005 0.00012 0.00017 2.07083 A47 2.08916 0.00000 0.00003 0.00007 0.00008 2.08925 A48 2.08930 0.00001 0.00020 0.00014 0.00034 2.08964 A49 2.06693 -0.00000 -0.00007 0.00010 0.00003 2.06696 A50 1.95324 -0.00002 -0.00017 0.00016 -0.00000 1.95324 A51 1.81296 -0.00003 0.00002 -0.00008 -0.00006 1.81290 A52 1.84545 0.00005 0.00004 -0.00012 -0.00009 1.84536 A53 2.21405 0.00005 0.00119 -0.00039 0.00078 2.21483 A54 2.21967 -0.00011 -0.00073 0.00038 -0.00038 2.21929 A55 1.88699 0.00008 -0.00011 0.00031 0.00020 1.88719 A56 1.84504 -0.00011 -0.00212 0.00176 -0.00036 1.84469 A57 1.96989 0.00021 0.00069 0.00066 0.00135 1.97125 A58 1.90693 0.00025 0.00023 0.00052 0.00075 1.90768 A59 1.92425 0.00012 -0.00136 0.00019 -0.00118 1.92307 A60 1.89853 -0.00002 -0.00058 0.00192 0.00134 1.89988 A61 1.92537 -0.00002 -0.00014 -0.00006 0.00003 1.92540 A62 2.09811 0.00032 0.00188 0.00108 0.00296 2.10107 A63 1.98002 0.00050 0.00036 -0.00019 0.00017 1.98019 A64 2.22286 -0.00124 -0.00364 -0.00217 -0.00581 2.21705 A65 1.80757 0.00007 -0.00017 0.00034 0.00017 1.80774 A66 2.01967 -0.00007 -0.00168 0.00033 -0.00135 2.01832 A67 1.81887 -0.00024 0.00156 -0.00041 0.00116 1.82002 A68 2.08303 -0.00005 0.00114 -0.00064 0.00050 2.08352 A69 1.80115 0.00035 -0.00034 0.00003 -0.00031 1.80084 A70 1.90468 -0.00004 -0.00028 0.00032 0.00004 1.90473 A71 2.06214 0.00006 -0.00094 -0.00056 -0.00151 2.06063 A72 1.79486 0.00004 -0.00050 0.00096 0.00046 1.79532 A73 1.69021 0.00007 -0.00024 -0.00010 -0.00035 1.68986 A74 2.04997 0.00011 0.00095 0.00049 0.00143 2.05140 A75 2.00328 0.00003 -0.00052 0.00094 0.00041 2.00369 A76 1.81266 -0.00035 0.00129 -0.00200 -0.00071 1.81195 A77 2.06875 0.00010 0.00149 -0.00027 0.00122 2.06996 A78 1.83502 -0.00008 -0.00068 0.00062 -0.00007 1.83495 A79 1.76366 -0.00027 0.00007 -0.00206 -0.00199 1.76166 A80 1.91837 0.00018 -0.00035 0.00008 -0.00027 1.91810 A81 2.03535 -0.00001 -0.00081 0.00137 0.00056 2.03591 A82 1.81569 0.00005 0.00019 0.00020 0.00039 1.81608 D1 -0.00191 0.00003 -0.00004 0.00078 0.00074 -0.00117 D2 -3.14004 -0.00002 0.00088 -0.00056 0.00032 -3.13972 D3 0.00013 -0.00002 0.00006 -0.00061 -0.00056 -0.00042 D4 3.13826 0.00003 -0.00086 0.00073 -0.00013 3.13812 D5 0.01130 -0.00003 -0.00008 -0.00059 -0.00067 0.01063 D6 3.13772 0.00003 0.00088 -0.00050 0.00038 3.13810 D7 -0.01348 0.00003 0.00095 -0.00093 0.00002 -0.01346 D8 -3.06399 0.00007 -0.00398 0.00054 -0.00346 -3.06744 D9 -3.14084 -0.00002 0.00005 -0.00101 -0.00096 3.14139 D10 0.09184 0.00002 -0.00489 0.00046 -0.00444 0.08741 D11 -3.08566 -0.00006 -0.00213 0.00027 -0.00183 -3.08750 D12 1.12357 -0.00002 -0.00164 0.00006 -0.00161 1.12195 D13 -0.92685 -0.00004 -0.00191 0.00018 -0.00173 -0.92858 D14 -1.01837 0.00003 -0.00318 0.00007 -0.00308 -1.02145 D15 -3.09232 0.00007 -0.00269 -0.00014 -0.00286 -3.09518 D16 1.14045 0.00004 -0.00296 -0.00002 -0.00298 1.13747 D17 1.12266 -0.00008 -0.00219 -0.00087 -0.00303 1.11963 D18 -0.95130 -0.00004 -0.00170 -0.00108 -0.00281 -0.95411 D19 -3.00171 -0.00007 -0.00197 -0.00097 -0.00293 -3.00464 D20 -3.04897 0.00020 0.01857 0.01715 0.03572 -3.01325 D21 1.14304 0.00031 0.01867 0.01778 0.03645 1.17949 D22 -0.93699 0.00022 0.01840 0.01818 0.03657 -0.90041 D23 3.12282 -0.00001 0.00067 -0.00202 -0.00135 3.12147 D24 -0.00285 -0.00003 -0.00039 -0.00045 -0.00084 -0.00369 D25 -0.02985 -0.00002 -0.00042 0.00005 -0.00036 -0.03022 D26 3.12767 -0.00003 -0.00148 0.00162 0.00015 3.12781 D27 0.00113 0.00004 0.00045 0.00063 0.00108 0.00221 D28 3.12988 0.00000 0.00056 -0.00087 -0.00031 3.12957 D29 -3.13172 0.00004 0.00130 -0.00100 0.00030 -3.13142 D30 -0.00297 0.00001 0.00141 -0.00250 -0.00109 -0.00406 D31 -3.13579 0.00001 0.00021 -0.00007 0.00013 -3.13566 D32 -0.00488 0.00001 -0.00084 0.00192 0.00108 -0.00380 D33 3.01547 -0.00000 0.00034 0.00139 0.00173 3.01720 D34 0.15197 -0.00001 -0.00072 0.00006 -0.00067 0.15130 D35 -0.14200 0.00001 0.00140 -0.00017 0.00122 -0.14078 D36 -3.00550 0.00001 0.00033 -0.00151 -0.00118 -3.00668 D37 0.00321 -0.00000 0.00021 -0.00017 0.00004 0.00325 D38 -3.12302 -0.00002 -0.00081 0.00135 0.00054 -3.12248 D39 0.00022 -0.00001 -0.00028 -0.00014 -0.00041 -0.00019 D40 -3.12548 0.00003 -0.00041 0.00172 0.00131 -3.12417 D41 0.00922 -0.00002 -0.00137 0.00200 0.00064 0.00985 D42 3.05933 -0.00005 0.00376 0.00047 0.00420 3.06354 D43 3.13750 -0.00006 -0.00125 0.00044 -0.00081 3.13669 D44 -0.09557 -0.00009 0.00387 -0.00109 0.00276 -0.09281 D45 -1.56486 -0.00004 0.00303 -0.00236 0.00068 -1.56418 D46 2.71823 0.00000 0.00303 -0.00284 0.00018 2.71842 D47 0.51840 -0.00002 0.00213 -0.00202 0.00011 0.51851 D48 0.55982 -0.00001 0.00313 -0.00209 0.00105 0.56087 D49 -1.44027 0.00002 0.00312 -0.00256 0.00055 -1.43972 D50 2.64309 0.00000 0.00223 -0.00175 0.00048 2.64357 D51 2.57872 -0.00003 0.00209 -0.00168 0.00044 2.57916 D52 0.57863 0.00001 0.00209 -0.00215 -0.00006 0.57857 D53 -1.62120 -0.00001 0.00119 -0.00134 -0.00013 -1.62133 D54 1.93807 -0.00005 -0.00742 0.00366 -0.00376 1.93431 D55 -0.21871 -0.00001 -0.00686 0.00372 -0.00314 -0.22185 D56 -2.27890 -0.00003 -0.00613 0.00310 -0.00304 -2.28194 D57 -0.65749 -0.00001 0.00116 -0.00002 0.00111 -0.65638 D58 -2.81582 0.00001 0.00253 -0.00187 0.00064 -2.81518 D59 1.29971 0.00004 0.00211 -0.00074 0.00136 1.30107 D60 1.38504 -0.00005 0.00118 0.00005 0.00122 1.38626 D61 -0.77329 -0.00003 0.00256 -0.00181 0.00075 -0.77254 D62 -2.94094 0.00000 0.00213 -0.00068 0.00146 -2.93948 D63 -2.75499 0.00002 0.00219 0.00005 0.00222 -2.75277 D64 1.36987 0.00004 0.00356 -0.00180 0.00175 1.37161 D65 -0.79779 0.00007 0.00313 -0.00068 0.00246 -0.79533 D66 -1.27509 -0.00001 0.00452 -0.00200 0.00255 -1.27254 D67 3.07977 0.00006 0.00522 -0.00265 0.00254 3.08231 D68 0.93618 -0.00002 0.00479 -0.00290 0.00189 0.93807 D69 2.62361 0.00006 -0.00407 0.00287 -0.00119 2.62242 D70 0.55763 0.00002 -0.00494 0.00206 -0.00286 0.55477 D71 -1.52960 0.00000 -0.00531 0.00282 -0.00250 -1.53210 D72 -1.53145 0.00004 -0.00431 0.00429 -0.00002 -1.53147 D73 2.68576 0.00000 -0.00519 0.00348 -0.00169 2.68407 D74 0.59853 -0.00002 -0.00555 0.00424 -0.00133 0.59720 D75 0.66382 0.00002 -0.00487 0.00371 -0.00116 0.66266 D76 -1.40217 -0.00002 -0.00574 0.00291 -0.00283 -1.40499 D77 2.79379 -0.00003 -0.00611 0.00366 -0.00246 2.79133 D78 3.13583 -0.00001 0.00286 -0.00003 0.00286 3.13868 D79 1.12664 -0.00009 0.00263 -0.00118 0.00142 1.12806 D80 -1.02473 -0.00007 0.00324 -0.00094 0.00229 -1.02244 D81 -2.43121 -0.00007 0.00541 -0.00627 -0.00089 -2.43210 D82 0.82049 -0.00003 -0.00064 -0.00445 -0.00512 0.81537 D83 -0.37572 -0.00004 0.00597 -0.00583 0.00018 -0.37554 D84 2.87598 0.00000 -0.00007 -0.00402 -0.00406 2.87193 D85 1.71400 0.00002 0.00705 -0.00672 0.00033 1.71433 D86 -1.31748 0.00006 0.00100 -0.00490 -0.00391 -1.32139 D87 -0.21683 0.00005 0.00770 -0.00362 0.00407 -0.21277 D88 -2.34520 0.00001 0.00861 -0.00494 0.00367 -2.34153 D89 1.86385 -0.00001 0.00755 -0.00391 0.00364 1.86750 D90 0.55003 0.00026 -0.01180 0.00049 -0.01131 0.53872 D91 2.86294 0.00020 -0.01168 0.00017 -0.01152 2.85143 D92 -1.32903 -0.00006 -0.01189 0.00047 -0.01142 -1.34046 D93 -2.72743 -0.00014 0.00648 -0.00092 0.00556 -2.72186 D94 1.28026 -0.00006 0.00808 -0.00119 0.00689 1.28714 D95 -0.83510 -0.00026 0.00800 -0.00123 0.00677 -0.82833 D96 0.34026 -0.00009 -0.01522 -0.00870 -0.02392 0.31633 D97 -1.94903 -0.00032 -0.01533 -0.00982 -0.02515 -1.97418 D98 2.48502 0.00002 -0.01651 -0.00789 -0.02440 2.46062 D99 1.31210 0.00023 0.00759 -0.00171 0.00587 1.31797 D100 -0.83952 -0.00001 0.00761 -0.00215 0.00546 -0.83407 D101 -2.72419 0.00005 0.00757 -0.00183 0.00575 -2.71844 D102 2.81334 0.00019 -0.01602 -0.00585 -0.02187 2.79147 D103 0.51677 -0.00001 -0.01500 -0.00632 -0.02132 0.49544 D104 -1.71597 0.00018 -0.01607 -0.00623 -0.02230 -1.73827 D105 -3.10521 -0.00001 0.00060 -0.00109 -0.00049 -3.10570 D106 1.29415 -0.00013 0.00037 -0.00133 -0.00096 1.29320 D107 -0.93801 -0.00026 -0.00063 -0.00076 -0.00139 -0.93940 D108 1.28864 -0.00003 -0.00580 0.00087 -0.00492 1.28371 D109 -0.95637 -0.00022 -0.00693 0.00072 -0.00622 -0.96258 D110 3.13519 -0.00034 -0.00588 -0.00111 -0.00698 3.12821 D111 -2.98995 -0.00002 -0.02546 -0.00952 -0.03499 -3.02493 D112 -0.80193 0.00011 -0.02702 -0.00981 -0.03683 -0.83876 D113 1.45933 -0.00001 -0.02513 -0.01011 -0.03524 1.42409 D114 -2.87828 0.00021 0.02669 0.00918 0.03588 -2.84240 D115 -0.61011 0.00011 0.02814 0.00807 0.03621 -0.57390 D116 1.50513 0.00037 0.02735 0.00915 0.03649 1.54163 Item Value Threshold Converged? Maximum Force 0.001241 0.002500 YES RMS Force 0.000185 0.001667 YES Maximum Displacement 0.086828 0.010000 NO RMS Displacement 0.022448 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361844 0.000000 3 C 6.891420 4.378717 0.000000 4 C 2.670230 2.121971 5.853917 0.000000 5 C 2.307150 3.518860 7.091548 1.410997 0.000000 6 C 2.224689 2.203871 5.113982 1.397860 2.383332 7 C 6.455840 4.057265 1.521092 5.579223 6.869397 8 C 5.925486 4.681783 2.566028 5.723954 6.853310 9 C 4.391421 3.758325 3.197666 4.376503 5.407108 10 C 4.420125 2.553151 3.353621 3.642769 4.888664 11 N 3.538593 4.286447 8.065196 2.419480 1.352267 12 N 1.337858 4.436543 7.531530 2.377740 1.347723 13 N 1.338839 3.524842 5.716094 2.445250 2.815996 14 N 4.031379 1.312184 5.478545 1.382433 2.558347 15 N 3.564825 1.385402 4.041670 2.206485 3.523694 16 O 6.481403 5.417923 3.761964 6.456161 7.568793 17 O 3.999271 4.641936 4.533301 4.764232 5.542243 18 O 12.906633 10.853115 7.318242 11.952437 12.844670 19 O 11.162175 9.557261 5.674963 10.564319 11.466116 20 O 9.211085 5.399818 3.860807 7.194383 8.422929 21 O 11.913702 8.992012 5.079565 10.676799 11.906889 22 O 13.109017 10.838810 6.759571 12.206893 13.272706 23 O 8.141888 5.381123 3.076868 6.639831 7.678591 24 O 9.762758 7.552296 3.293558 8.921939 10.045822 25 O 5.692888 2.781133 2.440246 4.468084 5.827090 26 O 7.756976 4.485655 1.456956 6.258902 7.563876 27 O 11.240372 8.698723 5.072425 10.056301 11.108914 28 O 10.031247 6.830102 3.502898 8.515419 9.735193 29 P 12.136580 10.009678 6.142329 11.233529 12.221932 30 P 8.573097 5.293375 2.647438 6.925124 8.128221 31 P 10.582207 7.869053 3.937946 9.403454 10.570259 32 H 1.087475 5.395930 7.565366 3.757430 3.270269 33 H 5.420590 1.079979 4.058661 3.177638 4.553015 34 H 7.614846 5.446001 1.093772 6.813022 7.993470 35 H 6.163229 3.952840 1.092981 5.160392 6.307250 36 H 7.422919 4.793209 2.140551 6.475219 7.804686 37 H 6.399404 5.495877 2.675644 6.403811 7.447768 38 H 4.212960 3.683306 2.953576 4.131407 5.089942 39 H 4.631406 3.112189 4.247267 4.064561 5.234686 40 H 3.835960 5.267249 8.909761 3.317363 2.038270 41 H 4.349615 4.098192 7.978160 2.628066 2.048692 42 H 7.433291 6.156516 3.909785 7.334451 8.482444 43 H 3.028310 4.366430 5.047595 4.085535 4.705903 44 H 12.424279 10.577885 7.251005 11.532514 12.345671 45 H 10.441161 8.820025 4.806072 9.873131 10.821685 46 H 8.974785 5.164981 4.331075 6.828852 7.981811 47 H 12.583378 9.845158 5.814872 11.458573 12.653558 6 7 8 9 10 6 C 0.000000 7 C 4.638163 0.000000 8 C 4.522877 1.544655 0.000000 9 C 3.094211 2.383866 1.535066 0.000000 10 C 2.550325 2.344776 2.375913 1.549175 0.000000 11 N 3.647149 7.953133 8.078929 6.676091 6.056990 12 N 2.681326 7.229201 6.920566 5.397134 5.188198 13 N 1.346003 5.162601 4.631428 3.100708 3.112145 14 N 2.294765 5.298811 5.812351 4.707515 3.668977 15 N 1.379034 3.465419 3.669184 2.520407 1.468426 16 O 5.189562 2.444448 1.415621 2.387931 2.914061 17 O 3.371496 3.645248 2.440580 1.390728 2.486360 18 O 11.604552 8.741348 9.362569 10.045393 10.564311 19 O 9.985856 6.982890 7.313747 8.057656 8.814383 20 O 7.171823 4.801305 6.252023 6.604389 6.030334 21 O 10.132878 6.063097 7.011487 8.126989 8.298713 22 O 11.641313 7.938962 8.539003 9.563015 10.087918 23 O 6.478205 4.509049 5.528035 5.712569 5.699751 24 O 8.233777 4.459608 5.057353 6.054917 6.578827 25 O 3.654046 1.441975 2.380574 2.379657 1.414881 26 O 5.776101 2.396082 3.805002 4.385042 4.095637 27 O 9.674117 6.463875 7.310010 8.070945 8.385930 28 O 8.157960 4.705627 5.923349 6.697688 6.624082 29 P 10.749665 7.478003 8.075782 8.909145 9.452188 30 P 6.675144 3.913060 5.198663 5.645333 5.423429 31 P 8.887825 5.167125 6.079233 7.019769 7.274531 32 H 3.212639 7.096503 6.361052 4.863362 5.136593 33 H 3.227217 3.782769 4.727003 4.130612 2.823234 34 H 6.001128 2.166299 2.816878 3.739644 4.211068 35 H 4.498911 2.179294 2.876525 3.001853 3.260364 36 H 5.562909 1.095790 2.186722 3.305147 3.124201 37 H 5.210850 2.213568 1.098975 2.191335 3.347150 38 H 2.996829 2.696766 2.143103 1.104080 2.153110 39 H 2.963196 2.995578 2.843921 2.179608 1.096535 40 H 4.420539 8.823868 8.855608 7.409876 6.910704 41 H 4.000982 7.950510 8.266520 6.957517 6.196936 42 H 6.101087 2.707032 1.948966 3.235586 3.739076 43 H 2.713741 4.271222 3.267013 1.910023 2.666859 44 H 11.229786 8.714749 9.278822 9.828492 10.384317 45 H 9.220801 6.057211 6.355400 7.157133 7.930697 46 H 6.983989 5.278663 6.681913 6.824999 6.185489 47 H 10.886105 6.825286 7.647277 8.787605 9.079462 11 12 13 14 15 11 N 0.000000 12 N 2.323218 0.000000 13 N 4.167284 2.410759 0.000000 14 N 3.071307 3.718784 3.590182 0.000000 15 N 4.625618 4.038588 2.456875 2.261595 0.000000 16 O 8.827373 7.559870 5.178586 6.578714 4.359930 17 O 6.883760 5.212276 2.824248 5.406786 3.269976 18 O 13.447241 13.289513 12.096307 11.503211 10.873580 19 O 12.261910 11.733457 10.292715 10.314285 9.298864 20 O 8.887582 9.351466 8.249677 6.161600 6.054998 21 O 12.685314 12.467518 10.781797 10.016065 9.004715 22 O 14.047672 13.683066 12.103202 11.733354 10.721374 23 O 8.259678 8.366668 7.292057 6.008459 5.660887 24 O 10.943636 10.415740 8.680705 8.537974 7.286707 25 O 6.855962 6.328379 4.423263 4.074804 2.330057 26 O 8.372327 8.220108 6.618290 5.568104 4.577417 27 O 11.770921 11.653513 10.296039 9.484615 8.771658 28 O 10.409840 10.424030 8.970368 7.754289 7.048080 29 P 12.942281 12.635066 11.216581 10.797397 9.927787 30 P 8.764775 8.873596 7.572119 6.142912 5.615290 31 P 11.342322 11.102296 9.513681 8.818835 7.855448 32 H 4.379781 2.057598 2.060013 5.117885 4.484596 33 H 5.202731 5.513488 4.506927 2.132337 2.143335 34 H 8.996448 8.333481 6.450850 6.520828 5.011755 35 H 7.256417 6.732576 5.092164 4.887593 3.614860 36 H 8.862229 8.201055 6.107629 6.084410 4.320538 37 H 8.674889 7.426818 5.185986 6.557680 4.492352 38 H 6.307373 5.109433 3.059793 4.484705 2.593554 39 H 6.407724 5.452942 3.355531 4.155315 2.098343 40 H 1.008839 2.505653 4.712753 4.070942 5.511191 41 H 1.008458 3.234950 4.771705 2.794029 4.730223 42 H 9.723504 8.504978 6.129939 7.366543 5.195225 43 H 6.057293 4.270894 1.915886 4.920855 2.995465 44 H 12.913897 12.763251 11.690694 11.142529 10.594608 45 H 11.680693 11.071561 9.513599 9.642542 8.495369 46 H 8.322745 8.982561 8.119312 5.743310 5.975516 47 H 13.444448 13.163976 11.470278 10.851330 9.803584 16 17 18 19 20 16 O 0.000000 17 O 2.703153 0.000000 18 O 10.482659 11.132881 0.000000 19 O 8.398803 9.015871 2.504139 0.000000 20 O 7.218021 7.992984 6.960998 6.643168 0.000000 21 O 7.740433 9.331308 4.582439 4.172048 4.761530 22 O 9.402310 10.628196 2.598314 2.658611 6.869803 23 O 6.813792 7.017807 5.559501 4.827388 2.635880 24 O 6.028577 7.169051 4.557039 2.856344 4.757684 25 O 3.029344 3.603467 9.704973 8.110762 4.820588 26 O 4.801210 5.763005 7.129916 5.930463 2.495900 27 O 8.390043 9.281349 2.563687 2.551972 4.606855 28 O 6.892046 8.034042 5.098058 4.582284 2.435154 29 P 9.109637 9.993635 1.588665 1.598359 6.246246 30 P 6.307670 7.020659 6.013670 5.279453 1.599035 31 P 7.029923 8.246982 4.066674 3.247073 4.003830 32 H 6.825760 4.192549 13.439751 11.588603 10.130101 33 H 5.432304 5.186610 10.477496 9.308357 4.568821 34 H 3.948171 4.942266 6.643115 4.819072 4.356177 35 H 4.231905 4.315641 7.340365 5.713566 4.075321 36 H 2.550133 4.425872 8.898464 7.211694 4.864184 37 H 2.086327 2.884686 8.723587 6.533983 6.527411 38 H 3.317641 2.075527 9.356925 7.418390 6.269202 39 H 2.836803 2.613537 11.535349 9.744908 6.827903 40 H 9.603722 7.500381 14.073962 12.888568 9.791000 41 H 9.059458 7.341650 13.191397 12.162433 8.363108 42 H 0.969682 3.608527 10.239200 8.154590 7.282619 43 H 3.621385 0.986028 11.580847 9.533477 8.272779 44 H 10.473265 10.885507 0.973093 2.513447 7.006965 45 H 7.418915 8.117238 3.339671 0.986147 6.181569 46 H 7.711580 8.193764 7.296300 7.087470 0.971971 47 H 8.372272 9.939782 4.110578 3.845712 5.650405 21 22 23 24 25 21 O 0.000000 22 O 2.861115 0.000000 23 O 4.837792 5.998130 0.000000 24 O 2.645524 3.526140 3.604784 0.000000 25 O 7.097396 9.102784 4.858734 5.662465 0.000000 26 O 4.513850 6.586158 2.623492 3.465803 2.862579 27 O 2.560085 2.559324 3.561856 2.559307 7.381396 28 O 2.454104 4.524729 2.639217 2.624054 5.409417 29 P 3.269536 1.480479 4.947200 3.113639 8.551779 30 P 4.060498 5.884468 1.474104 3.344707 4.299752 31 P 1.587694 3.088733 3.405612 1.488460 6.178174 32 H 12.563319 13.625984 8.921349 10.303289 6.465960 33 H 8.322304 10.351897 4.997925 7.150647 2.501333 34 H 4.444782 5.900436 3.312640 2.376518 3.389004 35 H 5.762281 7.149826 2.739795 3.767969 2.688645 36 H 5.695756 7.810042 5.011274 4.484172 2.052073 37 H 6.679854 7.892589 5.453998 4.497922 3.314334 38 H 7.897986 9.126153 5.012847 5.679408 2.773866 39 H 9.014330 10.912767 6.728002 7.406503 2.069486 40 H 13.529998 14.776076 9.028917 11.713499 7.774503 41 H 12.395090 13.833878 7.927048 10.816116 6.809634 42 H 7.265497 8.945659 6.975540 5.716770 3.564524 43 H 9.993075 11.261585 7.247061 7.804150 3.968113 44 H 5.203861 3.417829 5.317813 4.757078 9.618383 45 H 3.835050 2.980627 4.394917 2.020788 7.232150 46 H 5.602869 7.508573 2.678564 5.438285 5.104814 47 H 0.987520 2.030745 5.477647 2.971731 7.932358 26 27 28 29 30 26 O 0.000000 27 O 4.678363 0.000000 28 O 2.557848 2.546577 0.000000 29 P 6.025596 1.658071 4.075422 0.000000 30 P 1.593182 3.616568 1.656453 5.147785 0.000000 31 P 3.524130 1.636096 1.594211 2.754204 2.909612 32 H 8.548546 11.874896 10.792185 12.662077 9.392494 33 H 3.853922 8.205757 6.148031 9.602458 4.666338 34 H 2.082931 4.496038 3.326292 5.361525 2.949957 35 H 2.081886 5.277618 3.985756 6.328557 2.830903 36 H 2.564933 6.530978 4.617581 7.544157 4.130881 37 H 4.060758 6.852382 5.825198 7.427568 5.271688 38 H 4.184916 7.509690 6.345839 8.332732 5.203117 39 H 4.917779 9.310653 7.453545 10.365345 6.332946 40 H 9.274755 12.510400 11.266206 13.627428 9.624361 41 H 8.111586 11.478688 10.051292 12.729483 8.395583 42 H 4.861380 8.152245 6.704205 8.795626 6.352258 43 H 6.206870 9.770499 8.525428 10.530643 7.371239 44 H 7.149914 2.894392 5.336595 2.162424 6.001296 45 H 5.171536 2.596502 4.110119 2.137587 4.728309 46 H 3.097914 5.110190 3.226573 6.747515 2.138728 47 H 5.384817 2.613807 3.297239 2.802085 4.879470 31 32 33 34 35 31 P 0.000000 32 H 11.225876 0.000000 33 H 7.310379 6.437938 0.000000 34 H 3.309957 8.191164 5.152407 0.000000 35 H 4.431571 6.849060 3.837469 1.786909 0.000000 36 H 5.071350 8.056328 4.340841 2.518471 3.064209 37 H 5.703561 6.733481 5.564559 2.519176 2.931111 38 H 6.639445 4.722397 4.122408 3.480534 2.409812 39 H 8.107753 5.270087 3.362090 5.043917 4.297260 40 H 12.148957 4.485783 6.200188 9.801770 8.055994 41 H 11.084871 5.268065 4.874046 8.947942 7.196604 42 H 6.716834 7.768478 6.045710 3.889349 4.565609 43 H 8.829473 3.219762 5.086081 5.564564 4.655560 44 H 4.422064 12.938268 10.281191 6.632563 7.128987 45 H 2.777181 10.869189 8.574828 3.896561 4.912811 46 H 4.732664 9.929922 4.390876 4.930152 4.318919 47 H 2.123525 13.187117 9.218326 5.068996 6.444687 36 37 38 39 40 36 H 0.000000 37 H 2.779902 0.000000 38 H 3.757881 2.407933 0.000000 39 H 3.505620 3.895245 3.045260 0.000000 40 H 9.761988 9.397648 7.005066 7.245657 0.000000 41 H 8.813522 8.890288 6.568508 6.598360 1.744625 42 H 2.471093 2.296973 4.049475 3.688816 10.516139 43 H 5.133068 3.725998 2.287093 2.803543 6.619190 44 H 8.989964 8.630413 9.059232 11.393747 13.493220 45 H 6.278578 5.573880 6.575332 8.833760 12.337375 46 H 5.488242 6.990567 6.403018 7.016385 9.203188 47 H 6.485294 7.202301 8.522928 9.807387 14.261890 41 42 43 44 45 41 H 0.000000 42 H 9.915002 0.000000 43 H 6.592391 4.553347 0.000000 44 H 12.677754 10.312394 11.266561 0.000000 45 H 11.609365 7.168533 8.674547 3.369821 0.000000 46 H 7.733539 7.878762 8.361624 7.235930 6.682703 47 H 13.178287 7.857331 10.619949 4.844514 3.672706 46 47 46 H 0.000000 47 H 6.447727 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.265340 0.040905 2.017891 2 6 0 -3.731946 -0.980626 -1.382707 3 6 0 0.130184 0.844308 -0.420036 4 6 0 -5.244988 -1.429017 0.035887 5 6 0 -6.255998 -1.958034 0.865896 6 6 0 -4.836626 -0.122777 0.320473 7 6 0 -0.852172 1.851430 -0.998313 8 6 0 -1.423106 2.832049 0.049724 9 6 0 -2.664470 2.070381 0.534806 10 6 0 -3.150213 1.434045 -0.791495 11 7 0 -6.759190 -3.200331 0.686673 12 7 0 -6.752046 -1.195252 1.860108 13 7 0 -5.316373 0.660052 1.304723 14 7 0 -4.540612 -1.952733 -1.032147 15 7 0 -3.848468 0.156531 -0.599997 16 8 0 -1.857755 4.035211 -0.556464 17 8 0 -3.587276 2.889434 1.176448 18 8 0 6.526898 -1.672115 2.091204 19 8 0 4.880957 0.144086 2.604042 20 8 0 1.413087 -2.060827 -2.615528 21 8 0 5.089121 0.759195 -1.517158 22 8 0 6.775289 0.560672 0.785754 23 8 0 1.375500 -1.935122 0.017085 24 8 0 3.307996 1.082142 0.412115 25 8 0 -1.995377 1.183647 -1.569662 26 8 0 0.631769 0.047410 -1.531831 27 8 0 4.797923 -0.996848 0.322829 28 8 0 3.089046 -0.662773 -1.535446 29 15 0 5.850383 -0.386079 1.449101 30 15 0 1.554485 -1.222821 -1.261029 31 15 0 4.006603 0.158614 -0.523061 32 1 0 -6.695734 0.616324 2.834136 33 1 0 -3.013997 -1.015402 -2.188744 34 1 0 0.974163 1.352901 0.054694 35 1 0 -0.347687 0.175952 0.300761 36 1 0 -0.358152 2.397212 -1.809991 37 1 0 -0.721823 3.026152 0.873297 38 1 0 -2.316135 1.248720 1.184828 39 1 0 -3.818104 2.129601 -1.313521 40 1 0 -7.400575 -3.566216 1.374066 41 1 0 -6.322741 -3.825910 0.027014 42 1 0 -1.073355 4.543191 -0.815225 43 1 0 -4.332303 2.298543 1.437281 44 1 0 5.947553 -2.128561 2.725969 45 1 0 4.154859 0.676221 2.201427 46 1 0 0.945474 -2.895885 -2.445985 47 1 0 5.913940 0.954710 -1.010558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2328342 0.0495885 0.0474323 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3995.1622262364 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67107896 A.U. after 11 cycles Convg = 0.6898D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001010939 RMS 0.000164975 Step number 43 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.46D+00 RLast= 1.27D-01 DXMaxT set to 3.62D-01 Eigenvalues --- 0.00089 0.00238 0.00361 0.00449 0.00573 Eigenvalues --- 0.00688 0.00886 0.01318 0.01363 0.01897 Eigenvalues --- 0.02114 0.02136 0.02226 0.02246 0.02339 Eigenvalues --- 0.02387 0.02665 0.02873 0.02997 0.03147 Eigenvalues --- 0.03318 0.03789 0.04284 0.04364 0.04649 Eigenvalues --- 0.04899 0.05118 0.05277 0.05390 0.05456 Eigenvalues --- 0.05481 0.05610 0.05678 0.05846 0.06010 Eigenvalues --- 0.06191 0.06263 0.06413 0.06614 0.07389 Eigenvalues --- 0.07736 0.09368 0.10344 0.11838 0.12926 Eigenvalues --- 0.13653 0.13738 0.14259 0.14824 0.15104 Eigenvalues --- 0.15340 0.15519 0.15914 0.15954 0.15999 Eigenvalues --- 0.16003 0.16007 0.16058 0.16101 0.16203 Eigenvalues --- 0.16363 0.16520 0.16822 0.17083 0.17643 Eigenvalues --- 0.18311 0.18910 0.19564 0.20444 0.20925 Eigenvalues --- 0.21924 0.22238 0.22478 0.23088 0.23590 Eigenvalues --- 0.23682 0.23798 0.24538 0.25011 0.25030 Eigenvalues --- 0.25268 0.25849 0.26138 0.26821 0.27941 Eigenvalues --- 0.28555 0.30303 0.32901 0.33911 0.34096 Eigenvalues --- 0.34189 0.34260 0.34281 0.34505 0.37871 Eigenvalues --- 0.39056 0.39733 0.39907 0.41227 0.42840 Eigenvalues --- 0.43331 0.43771 0.44046 0.44385 0.48746 Eigenvalues --- 0.49526 0.50372 0.51118 0.51214 0.51737 Eigenvalues --- 0.52571 0.53307 0.54654 0.55359 0.56505 Eigenvalues --- 0.61043 0.61322 0.62259 0.64621 0.71177 Eigenvalues --- 0.74802 0.76829 0.78013 0.78345 0.87272 Eigenvalues --- 0.92136 0.94593 0.94939 0.98146 0.98708 Eigenvalues --- 0.99402 0.99614 1.00303 1.00567 1.07149 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.446 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.37485 0.56895 -1.91858 0.91025 0.33244 DIIS coeff's: -0.40982 0.47624 0.36554 -0.69322 -0.11477 DIIS coeff's: 0.62392 -0.41408 -0.55539 0.52967 -0.03065 DIIS coeff's: 0.04103 -0.05266 -0.10255 0.11435 -0.04552 Cosine: 0.516 > 0.500 Length: 1.183 GDIIS step was calculated using 20 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.02293106 RMS(Int)= 0.00014165 Iteration 2 RMS(Cart)= 0.00079650 RMS(Int)= 0.00001115 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001115 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52818 0.00001 -0.00008 0.00014 0.00005 2.52824 R2 2.53004 -0.00003 -0.00003 0.00007 0.00003 2.53007 R3 2.05503 0.00004 0.00003 -0.00002 0.00001 2.05504 R4 2.47967 0.00009 0.00005 -0.00005 0.00000 2.47967 R5 2.61803 -0.00024 -0.00002 -0.00013 -0.00014 2.61789 R6 2.04087 0.00002 0.00005 0.00003 0.00008 2.04095 R7 2.87445 -0.00004 -0.00032 -0.00025 -0.00057 2.87388 R8 2.75325 -0.00022 0.00006 -0.00043 -0.00037 2.75288 R9 2.06693 0.00004 -0.00055 0.00059 0.00004 2.06697 R10 2.06543 0.00003 -0.00014 0.00008 -0.00006 2.06538 R11 2.66640 0.00003 -0.00008 0.00006 -0.00002 2.66638 R12 2.64157 0.00009 0.00000 -0.00001 -0.00001 2.64156 R13 2.61242 -0.00014 0.00003 -0.00023 -0.00021 2.61221 R14 2.55541 0.00000 -0.00012 0.00001 -0.00011 2.55531 R15 2.54683 -0.00003 0.00019 -0.00020 -0.00002 2.54681 R16 2.54358 -0.00011 0.00038 -0.00015 0.00023 2.54381 R17 2.60600 0.00001 0.00010 0.00011 0.00021 2.60621 R18 2.91898 0.00006 0.00128 0.00000 0.00127 2.92025 R19 2.72494 -0.00012 0.00033 -0.00001 0.00032 2.72526 R20 2.07074 0.00003 0.00022 -0.00004 0.00018 2.07092 R21 2.90085 -0.00004 -0.00087 -0.00007 -0.00095 2.89991 R22 2.67514 -0.00013 -0.00051 0.00014 -0.00037 2.67477 R23 2.07676 -0.00003 -0.00004 -0.00000 -0.00005 2.07671 R24 2.92752 -0.00019 -0.00109 -0.00036 -0.00145 2.92607 R25 2.62810 0.00000 -0.00039 0.00029 -0.00011 2.62799 R26 2.08641 0.00003 0.00010 0.00011 0.00021 2.08661 R27 2.77492 0.00010 0.00000 -0.00015 -0.00015 2.77477 R28 2.67374 -0.00003 -0.00009 -0.00000 -0.00007 2.67366 R29 2.07215 0.00001 0.00027 -0.00000 0.00027 2.07242 R30 1.90643 0.00008 -0.00002 0.00003 0.00000 1.90643 R31 1.90571 0.00007 -0.00003 0.00006 0.00003 1.90574 R32 1.83243 -0.00006 -0.00014 0.00005 -0.00010 1.83233 R33 1.86332 -0.00013 -0.00016 0.00018 0.00001 1.86334 R34 3.00214 -0.00022 -0.00076 -0.00032 -0.00108 3.00107 R35 1.83888 -0.00011 -0.00026 -0.00007 -0.00033 1.83855 R36 3.02046 -0.00014 0.00042 -0.00047 -0.00005 3.02041 R37 1.86355 0.00101 0.00070 0.00055 0.00125 1.86480 R38 3.02174 0.00027 0.00023 -0.00004 0.00019 3.02193 R39 1.83676 -0.00003 0.00001 -0.00012 -0.00011 1.83665 R40 3.00031 -0.00056 -0.00069 -0.00048 -0.00117 2.99914 R41 1.86614 0.00063 0.00128 -0.00038 0.00090 1.86705 R42 2.79770 0.00022 0.00042 -0.00025 0.00017 2.79787 R43 2.78565 0.00003 -0.00007 0.00006 -0.00001 2.78564 R44 2.81278 0.00049 0.00063 0.00016 0.00079 2.81357 R45 3.01068 -0.00022 0.00007 -0.00079 -0.00072 3.00996 R46 3.13330 -0.00081 -0.00045 -0.00043 -0.00088 3.13242 R47 3.09177 0.00012 -0.00037 -0.00035 -0.00072 3.09105 R48 3.13024 0.00007 0.00055 -0.00020 0.00035 3.13059 R49 3.01262 0.00078 0.00133 -0.00002 0.00131 3.01394 A1 2.24251 0.00005 0.00025 -0.00014 0.00011 2.24263 A2 2.01912 -0.00004 -0.00010 -0.00004 -0.00014 2.01898 A3 2.02155 -0.00001 -0.00015 0.00018 0.00002 2.02158 A4 1.98812 0.00005 -0.00009 0.00028 0.00018 1.98830 A5 2.19595 -0.00004 -0.00003 -0.00061 -0.00064 2.19532 A6 2.09903 -0.00001 0.00015 0.00034 0.00048 2.09951 A7 1.86960 0.00000 -0.00010 0.00025 0.00015 1.86975 A8 1.93421 -0.00000 0.00014 -0.00052 -0.00038 1.93383 A9 1.95328 0.00001 0.00029 0.00074 0.00102 1.95430 A10 1.89641 0.00002 -0.00142 -0.00041 -0.00183 1.89458 A11 1.89579 0.00001 0.00085 0.00078 0.00163 1.89741 A12 1.91291 -0.00004 0.00019 -0.00082 -0.00062 1.91228 A13 2.02630 0.00003 0.00028 0.00004 0.00031 2.02661 A14 2.31517 -0.00005 -0.00028 -0.00035 -0.00063 2.31454 A15 1.94169 0.00002 0.00000 0.00032 0.00031 1.94200 A16 2.13305 0.00001 0.00005 -0.00022 -0.00017 2.13288 A17 2.07770 0.00000 -0.00002 0.00001 -0.00001 2.07769 A18 2.07232 -0.00001 -0.00001 0.00021 0.00019 2.07251 A19 2.19966 -0.00008 -0.00032 -0.00007 -0.00040 2.19926 A20 1.83662 -0.00006 -0.00005 -0.00018 -0.00024 1.83638 A21 2.24681 0.00014 0.00037 0.00028 0.00064 2.24744 A22 1.98351 0.00001 0.00037 -0.00102 -0.00065 1.98286 A23 1.93481 0.00005 -0.00035 0.00120 0.00085 1.93565 A24 1.89676 -0.00003 0.00090 -0.00080 0.00009 1.89685 A25 1.84398 -0.00003 0.00064 0.00016 0.00081 1.84479 A26 1.93159 0.00001 -0.00214 0.00067 -0.00147 1.93011 A27 1.86982 -0.00001 0.00056 -0.00010 0.00045 1.87027 A28 1.77043 -0.00005 0.00040 -0.00020 0.00022 1.77065 A29 1.94176 0.00005 -0.00031 0.00037 0.00005 1.94181 A30 1.96571 -0.00003 -0.00068 -0.00045 -0.00114 1.96457 A31 1.88466 -0.00001 0.00002 0.00051 0.00053 1.88519 A32 1.94643 0.00003 0.00001 0.00000 -0.00000 1.94642 A33 1.94628 -0.00000 0.00056 -0.00018 0.00038 1.94666 A34 1.75873 0.00002 0.00008 -0.00022 -0.00011 1.75862 A35 1.97160 -0.00009 -0.00130 0.00066 -0.00066 1.97094 A36 1.87566 -0.00003 0.00023 0.00000 0.00023 1.87590 A37 2.01402 0.00004 0.00046 -0.00020 0.00023 2.01425 A38 1.87264 0.00002 -0.00006 0.00031 0.00025 1.87289 A39 1.95628 0.00003 0.00057 -0.00051 0.00008 1.95635 A40 1.97665 0.00030 0.00125 0.00067 0.00190 1.97855 A41 1.86255 0.00000 -0.00134 0.00014 -0.00115 1.86140 A42 1.91559 -0.00009 -0.00071 -0.00001 -0.00070 1.91490 A43 1.88165 -0.00025 -0.00000 -0.00072 -0.00073 1.88092 A44 1.90107 -0.00003 -0.00021 -0.00031 -0.00050 1.90057 A45 1.92578 0.00007 0.00102 0.00022 0.00123 1.92700 A46 2.07083 -0.00001 -0.00009 0.00015 0.00005 2.07088 A47 2.08925 0.00001 0.00015 -0.00004 0.00009 2.08934 A48 2.08964 -0.00001 0.00024 0.00002 0.00024 2.08988 A49 2.06696 -0.00005 -0.00018 0.00004 -0.00014 2.06682 A50 1.95324 0.00005 -0.00000 0.00012 0.00012 1.95336 A51 1.81290 -0.00003 0.00008 -0.00029 -0.00022 1.81269 A52 1.84536 0.00003 0.00011 -0.00011 -0.00002 1.84534 A53 2.21483 -0.00038 -0.00022 -0.00104 -0.00127 2.21356 A54 2.21929 0.00034 -0.00007 0.00099 0.00091 2.22020 A55 1.88719 0.00005 0.00016 0.00019 0.00035 1.88754 A56 1.84469 -0.00008 -0.00060 -0.00023 -0.00083 1.84385 A57 1.97125 0.00009 0.00161 0.00051 0.00212 1.97337 A58 1.90768 0.00025 -0.00043 -0.00050 -0.00094 1.90675 A59 1.92307 0.00016 -0.00048 0.00040 -0.00008 1.92299 A60 1.89988 -0.00003 0.00151 0.00027 0.00179 1.90166 A61 1.92540 0.00002 0.00013 -0.00039 -0.00019 1.92521 A62 2.10107 0.00028 0.00411 0.00074 0.00485 2.10592 A63 1.98019 0.00086 -0.00213 0.00109 -0.00105 1.97914 A64 2.21705 -0.00043 0.00237 -0.00123 0.00113 2.21818 A65 1.80774 0.00001 -0.00012 0.00133 0.00123 1.80897 A66 2.01832 0.00011 -0.00139 0.00046 -0.00093 2.01738 A67 1.82002 -0.00037 0.00176 -0.00135 0.00042 1.82044 A68 2.08352 -0.00014 0.00148 -0.00102 0.00045 2.08397 A69 1.80084 0.00039 -0.00137 0.00028 -0.00109 1.79976 A70 1.90473 -0.00000 -0.00026 0.00018 -0.00008 1.90464 A71 2.06063 0.00006 -0.00079 -0.00049 -0.00129 2.05933 A72 1.79532 -0.00005 -0.00006 0.00007 0.00001 1.79533 A73 1.68986 0.00000 -0.00073 -0.00043 -0.00117 1.68869 A74 2.05140 -0.00001 0.00125 0.00031 0.00155 2.05295 A75 2.00369 -0.00003 0.00069 0.00061 0.00130 2.00499 A76 1.81195 0.00002 -0.00072 -0.00020 -0.00093 1.81102 A77 2.06996 -0.00012 0.00126 -0.00118 0.00005 2.07001 A78 1.83495 -0.00004 0.00090 -0.00030 0.00058 1.83554 A79 1.76166 0.00024 -0.00093 0.00050 -0.00043 1.76123 A80 1.91810 0.00017 -0.00162 0.00011 -0.00152 1.91658 A81 2.03591 0.00001 -0.00042 0.00127 0.00085 2.03676 A82 1.81608 -0.00030 0.00109 -0.00046 0.00063 1.81671 D1 -0.00117 0.00000 -0.00035 0.00065 0.00029 -0.00087 D2 -3.13972 -0.00003 0.00080 -0.00055 0.00024 -3.13947 D3 -0.00042 -0.00001 -0.00017 -0.00008 -0.00025 -0.00067 D4 3.13812 0.00002 -0.00132 0.00112 -0.00020 3.13792 D5 0.01063 -0.00000 0.00006 0.00005 0.00012 0.01075 D6 3.13810 0.00003 0.00110 0.00083 0.00193 3.14003 D7 -0.01346 0.00004 0.00005 0.00089 0.00094 -0.01253 D8 -3.06744 0.00007 0.00260 0.00262 0.00521 -3.06224 D9 3.14139 0.00001 -0.00092 0.00016 -0.00075 3.14063 D10 0.08741 0.00004 0.00163 0.00189 0.00352 0.09092 D11 -3.08750 -0.00002 0.00088 0.00364 0.00453 -3.08296 D12 1.12195 -0.00001 0.00006 0.00327 0.00333 1.12528 D13 -0.92858 -0.00001 -0.00095 0.00319 0.00224 -0.92634 D14 -1.02145 0.00001 -0.00081 0.00301 0.00221 -1.01924 D15 -3.09518 0.00001 -0.00163 0.00264 0.00101 -3.09418 D16 1.13747 0.00001 -0.00265 0.00256 -0.00009 1.13738 D17 1.11963 -0.00004 -0.00026 0.00210 0.00186 1.12148 D18 -0.95411 -0.00004 -0.00107 0.00174 0.00066 -0.95345 D19 -3.00464 -0.00003 -0.00209 0.00165 -0.00044 -3.00508 D20 -3.01325 0.00018 0.03104 0.01175 0.04279 -2.97047 D21 1.17949 0.00018 0.03170 0.01245 0.04415 1.22364 D22 -0.90041 0.00021 0.03180 0.01322 0.04502 -0.85540 D23 3.12147 0.00003 0.00019 -0.00054 -0.00036 3.12111 D24 -0.00369 -0.00001 -0.00074 -0.00022 -0.00096 -0.00465 D25 -0.03022 -0.00000 -0.00161 0.00017 -0.00143 -0.03165 D26 3.12781 -0.00004 -0.00254 0.00049 -0.00203 3.12578 D27 0.00221 -0.00000 0.00022 0.00086 0.00107 0.00328 D28 3.12957 0.00004 -0.00122 0.00210 0.00087 3.13044 D29 -3.13142 0.00002 0.00163 0.00030 0.00192 -3.12950 D30 -0.00406 0.00006 0.00019 0.00153 0.00173 -0.00233 D31 -3.13566 -0.00001 0.00158 -0.00168 -0.00012 -3.13578 D32 -0.00380 -0.00004 -0.00016 -0.00099 -0.00115 -0.00495 D33 3.01720 -0.00003 0.00013 0.00036 0.00049 3.01769 D34 0.15130 -0.00002 -0.00090 -0.00018 -0.00109 0.15021 D35 -0.14078 0.00001 0.00105 0.00004 0.00109 -0.13969 D36 -3.00668 0.00002 0.00002 -0.00050 -0.00049 -3.00717 D37 0.00325 0.00001 0.00080 -0.00044 0.00036 0.00362 D38 -3.12248 -0.00003 -0.00009 -0.00013 -0.00022 -3.12270 D39 -0.00019 0.00001 0.00022 -0.00070 -0.00047 -0.00066 D40 -3.12417 -0.00004 0.00199 -0.00223 -0.00023 -3.12440 D41 0.00985 -0.00006 -0.00014 -0.00140 -0.00154 0.00831 D42 3.06354 -0.00014 -0.00270 -0.00327 -0.00598 3.05756 D43 3.13669 -0.00002 -0.00162 -0.00013 -0.00176 3.13493 D44 -0.09281 -0.00010 -0.00418 -0.00200 -0.00619 -0.09901 D45 -1.56418 -0.00002 -0.00798 -0.00089 -0.00887 -1.57305 D46 2.71842 0.00000 -0.00810 -0.00152 -0.00961 2.70880 D47 0.51851 -0.00002 -0.00806 -0.00122 -0.00927 0.50924 D48 0.56087 0.00003 -0.00776 0.00010 -0.00764 0.55323 D49 -1.43972 0.00005 -0.00787 -0.00053 -0.00839 -1.44811 D50 2.64357 0.00003 -0.00783 -0.00023 -0.00805 2.63552 D51 2.57916 0.00000 -0.00779 0.00040 -0.00739 2.57176 D52 0.57857 0.00002 -0.00791 -0.00023 -0.00814 0.57043 D53 -1.62133 -0.00000 -0.00787 0.00007 -0.00780 -1.62913 D54 1.93431 -0.00002 0.01363 0.00009 0.01371 1.94802 D55 -0.22185 -0.00004 0.01299 0.00053 0.01348 -0.20836 D56 -2.28194 -0.00003 0.01484 -0.00027 0.01456 -2.26738 D57 -0.65638 -0.00004 0.00006 -0.00055 -0.00049 -0.65686 D58 -2.81518 -0.00006 0.00015 -0.00051 -0.00036 -2.81554 D59 1.30107 -0.00002 0.00011 -0.00030 -0.00018 1.30088 D60 1.38626 -0.00001 -0.00009 -0.00004 -0.00012 1.38615 D61 -0.77254 -0.00003 0.00000 0.00001 0.00001 -0.77253 D62 -2.93948 0.00001 -0.00004 0.00022 0.00019 -2.93929 D63 -2.75277 0.00000 0.00063 0.00009 0.00072 -2.75205 D64 1.37161 -0.00002 0.00072 0.00013 0.00085 1.37246 D65 -0.79533 0.00002 0.00068 0.00034 0.00102 -0.79430 D66 -1.27254 -0.00001 -0.00603 0.00017 -0.00585 -1.27839 D67 3.08231 0.00003 -0.00636 -0.00005 -0.00642 3.07589 D68 0.93807 -0.00000 -0.00674 -0.00028 -0.00702 0.93104 D69 2.62242 -0.00010 0.00742 0.00062 0.00804 2.63045 D70 0.55477 0.00003 0.00758 0.00102 0.00860 0.56337 D71 -1.53210 0.00001 0.00754 0.00067 0.00819 -1.52391 D72 -1.53147 -0.00017 0.00610 0.00117 0.00727 -1.52419 D73 2.68407 -0.00004 0.00626 0.00157 0.00784 2.69191 D74 0.59720 -0.00007 0.00621 0.00123 0.00743 0.60463 D75 0.66266 -0.00009 0.00714 0.00060 0.00774 0.67040 D76 -1.40499 0.00005 0.00730 0.00100 0.00831 -1.39668 D77 2.79133 0.00002 0.00726 0.00066 0.00790 2.79923 D78 3.13868 0.00000 -0.00590 0.00318 -0.00270 3.13598 D79 1.12806 0.00001 -0.00535 0.00313 -0.00224 1.12582 D80 -1.02244 -0.00008 -0.00612 0.00329 -0.00283 -1.02526 D81 -2.43210 0.00002 -0.00092 -0.00582 -0.00676 -2.43886 D82 0.81537 0.00009 0.00215 -0.00365 -0.00152 0.81385 D83 -0.37554 0.00003 -0.00185 -0.00572 -0.00755 -0.38309 D84 2.87193 0.00010 0.00122 -0.00355 -0.00231 2.86962 D85 1.71433 -0.00005 -0.00075 -0.00604 -0.00679 1.70754 D86 -1.32139 0.00002 0.00232 -0.00387 -0.00155 -1.32294 D87 -0.21277 0.00001 -0.01270 -0.00098 -0.01373 -0.22650 D88 -2.34153 -0.00021 -0.01344 -0.00146 -0.01492 -2.35645 D89 1.86750 -0.00007 -0.01377 -0.00079 -0.01458 1.85292 D90 0.53872 0.00029 -0.00863 0.00303 -0.00559 0.53313 D91 2.85143 0.00020 -0.00779 0.00317 -0.00463 2.84679 D92 -1.34046 -0.00000 -0.00769 0.00272 -0.00497 -1.34543 D93 -2.72186 -0.00007 0.00606 0.00060 0.00667 -2.71519 D94 1.28714 -0.00012 0.00697 -0.00049 0.00646 1.29360 D95 -0.82833 -0.00034 0.00749 -0.00033 0.00716 -0.82117 D96 0.31633 -0.00013 -0.01919 -0.00732 -0.02651 0.28982 D97 -1.97418 -0.00012 -0.02022 -0.00743 -0.02765 -2.00183 D98 2.46062 -0.00013 -0.01926 -0.00711 -0.02637 2.43425 D99 1.31797 0.00006 0.00010 0.00078 0.00087 1.31885 D100 -0.83407 -0.00005 0.00068 0.00169 0.00237 -0.83170 D101 -2.71844 0.00021 -0.00043 0.00209 0.00167 -2.71678 D102 2.79147 0.00000 -0.02189 -0.00547 -0.02736 2.76411 D103 0.49544 -0.00002 -0.02169 -0.00509 -0.02679 0.46865 D104 -1.73827 0.00000 -0.02290 -0.00597 -0.02886 -1.76712 D105 -3.10570 -0.00001 -0.00631 0.00131 -0.00501 -3.11072 D106 1.29320 -0.00003 -0.00633 0.00021 -0.00610 1.28709 D107 -0.93940 -0.00010 -0.00706 0.00116 -0.00592 -0.94531 D108 1.28371 -0.00011 0.00117 0.00104 0.00222 1.28594 D109 -0.96258 -0.00005 0.00011 0.00264 0.00273 -0.95985 D110 3.12821 0.00003 0.00085 0.00132 0.00217 3.13038 D111 -3.02493 0.00005 -0.02961 -0.00706 -0.03668 -3.06161 D112 -0.83876 0.00011 -0.03073 -0.00764 -0.03837 -0.87714 D113 1.42409 0.00010 -0.02923 -0.00696 -0.03618 1.38791 D114 -2.84240 0.00010 0.02189 0.00495 0.02685 -2.81555 D115 -0.57390 0.00016 0.02246 0.00467 0.02714 -0.54676 D116 1.54163 0.00015 0.02096 0.00524 0.02618 1.56781 Item Value Threshold Converged? Maximum Force 0.001011 0.002500 YES RMS Force 0.000165 0.001667 YES Maximum Displacement 0.097578 0.010000 NO RMS Displacement 0.023123 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361858 0.000000 3 C 6.912453 4.404703 0.000000 4 C 2.670044 2.121704 5.883325 0.000000 5 C 2.307065 3.518507 7.122728 1.410987 0.000000 6 C 2.224898 2.203886 5.135919 1.397855 2.383551 7 C 6.461777 4.065490 1.520791 5.588230 6.879137 8 C 5.928078 4.686108 2.565794 5.728911 6.859071 9 C 4.394693 3.760289 3.203169 4.380222 5.411883 10 C 4.421962 2.552201 3.361150 3.642595 4.888999 11 N 3.538581 4.285612 8.099803 2.419306 1.352210 12 N 1.337885 4.436432 7.558898 2.377715 1.347713 13 N 1.338856 3.525096 5.732944 2.445107 2.815985 14 N 4.031184 1.312184 5.509773 1.382324 2.557885 15 N 3.565284 1.385326 4.060791 2.206366 3.523758 16 O 6.479299 5.418078 3.759699 6.454691 7.567179 17 O 3.997505 4.639746 4.537567 4.761785 5.540441 18 O 12.932919 10.875164 7.317917 11.985777 12.885538 19 O 11.197100 9.575866 5.659638 10.600963 11.513706 20 O 9.188043 5.371832 3.857233 7.172365 8.404125 21 O 11.937789 8.995611 5.083336 10.690955 11.925786 22 O 13.146402 10.856193 6.759844 12.238950 13.312883 23 O 8.129537 5.365469 3.077536 6.631219 7.674344 24 O 9.798728 7.568596 3.289373 8.952369 10.083172 25 O 5.693087 2.780124 2.440843 4.467250 5.826515 26 O 7.781277 4.517858 1.456762 6.293307 7.599965 27 O 11.267526 8.718142 5.080919 10.085098 11.142959 28 O 10.046432 6.837289 3.521075 8.527245 9.748844 29 P 12.168927 10.029208 6.140505 11.266670 12.263123 30 P 8.572019 5.290023 2.650594 6.927417 8.133613 31 P 10.608847 7.881000 3.944191 9.425541 10.597209 32 H 1.087483 5.396019 7.583133 3.757250 3.270162 33 H 5.420804 1.080022 4.083402 3.177312 4.552502 34 H 7.636835 5.471913 1.093791 6.844014 8.027444 35 H 6.193472 3.987270 1.092949 5.200757 6.349486 36 H 7.423812 4.796867 2.140422 6.478724 7.808740 37 H 6.403980 5.502054 2.671758 6.411992 7.457528 38 H 4.221955 3.689839 2.961199 4.142959 5.103418 39 H 4.635157 3.108510 4.248947 4.062323 5.233178 40 H 3.836098 5.266518 8.945242 3.317269 2.038249 41 H 4.349578 4.097001 8.014932 2.627837 2.048705 42 H 7.431312 6.160945 3.906427 7.335916 8.483209 43 H 3.025592 4.360987 5.053844 4.080033 4.701552 44 H 12.451389 10.605829 7.252060 11.571451 12.392436 45 H 10.475631 8.832311 4.784150 9.904930 10.864639 46 H 8.951086 5.137993 4.333338 6.806957 7.962857 47 H 12.613866 9.852986 5.817832 11.478917 12.679915 6 7 8 9 10 6 C 0.000000 7 C 4.644230 0.000000 8 C 4.525361 1.545328 0.000000 9 C 3.096412 2.384215 1.534565 0.000000 10 C 2.550927 2.344732 2.374827 1.548410 0.000000 11 N 3.647181 7.963958 8.085614 6.681211 6.056656 12 N 2.681686 7.237609 6.925312 5.401731 5.189450 13 N 1.346127 5.166849 4.632383 3.102490 3.114230 14 N 2.294913 5.308877 5.818185 4.711028 3.668373 15 N 1.379145 3.470680 3.671178 2.521268 1.468346 16 O 5.187687 2.444899 1.415426 2.387826 2.913391 17 O 3.368460 3.645392 2.439578 1.390672 2.485836 18 O 11.626348 8.745931 9.370747 10.053297 10.569473 19 O 10.010241 6.972606 7.311441 8.062358 8.813215 20 O 7.145813 4.785762 6.238617 6.581482 5.998659 21 O 10.148412 6.080221 7.044982 8.151988 8.309027 22 O 11.668383 7.949448 8.563251 9.586363 10.099831 23 O 6.462632 4.499926 5.521489 5.696581 5.676816 24 O 8.260422 4.467452 5.081376 6.078674 6.590301 25 O 3.653530 1.442143 2.381983 2.377979 1.414842 26 O 5.801533 2.395818 3.804898 4.390797 4.104893 27 O 9.696696 6.478752 7.332005 8.089005 8.397463 28 O 8.170291 4.731119 5.955675 6.718721 6.636341 29 P 10.774242 7.483269 8.089813 8.923643 9.459542 30 P 6.671803 3.910937 5.199509 5.639425 5.411814 31 P 8.907835 5.183507 6.107917 7.042433 7.286129 32 H 3.212848 7.101263 6.362654 4.866158 5.138907 33 H 3.227427 3.791359 4.731993 4.132522 2.822324 34 H 6.023095 2.165773 2.815044 3.744410 4.216485 35 H 4.530738 2.179727 2.877706 3.011600 3.274111 36 H 5.563807 1.095884 2.186318 3.302963 3.119557 37 H 5.215056 2.213342 1.098950 2.190871 3.345927 38 H 3.004882 2.697134 2.142921 1.104189 2.152711 39 H 2.964123 2.989896 2.838014 2.178528 1.096676 40 H 4.420754 8.835384 8.863144 7.415829 6.910915 41 H 4.000869 7.962259 8.274103 6.962833 6.196066 42 H 6.101142 2.710362 1.948989 3.235266 3.740584 43 H 2.707834 4.270700 3.265764 1.909405 2.664831 44 H 11.254124 8.718487 9.282637 9.833478 10.389902 45 H 9.242530 6.042285 6.352741 7.162140 7.926592 46 H 6.958105 5.266537 6.669822 6.802921 6.155788 47 H 10.906568 6.841097 7.680367 8.814642 9.091470 11 12 13 14 15 11 N 0.000000 12 N 2.323293 0.000000 13 N 4.167229 2.410865 0.000000 14 N 3.070353 3.718474 3.590273 0.000000 15 N 4.625307 4.038966 2.457462 2.261661 0.000000 16 O 8.825623 7.558056 5.176463 6.578474 4.359196 17 O 6.882009 5.210841 2.821425 5.404715 3.267369 18 O 13.497111 13.326425 12.114158 11.536306 10.888434 19 O 12.318417 11.779684 10.315741 10.347045 9.311570 20 O 8.872188 9.331612 8.223819 6.139214 6.025453 21 O 12.702899 12.490987 10.802668 10.023004 9.014203 22 O 14.091481 13.725431 12.132922 11.759350 10.739357 23 O 8.260654 8.360014 7.275002 6.000045 5.640953 24 O 10.983084 10.455407 8.710192 8.562203 7.304422 25 O 6.854867 6.328315 4.423586 4.073928 2.329337 26 O 8.412830 8.251504 6.638104 5.606133 4.600008 27 O 11.809225 11.686420 10.317650 9.511244 8.788540 28 O 10.422661 10.439229 8.984471 7.762752 7.058191 29 P 12.989770 12.675419 11.240509 10.827191 9.943843 30 P 8.773778 8.877012 7.567366 6.145519 5.608137 31 P 11.370326 11.131181 9.536078 8.835968 7.869433 32 H 4.379792 2.057542 2.060049 5.117703 4.485157 33 H 5.201487 5.513368 4.507521 2.132031 2.143593 34 H 9.035159 8.363215 6.467406 6.553673 5.029808 35 H 7.302076 6.770255 5.117555 4.928740 3.642490 36 H 8.867285 8.203955 6.107198 6.089510 4.321013 37 H 8.686506 7.434962 5.187763 6.566649 4.495183 38 H 6.321933 5.121768 3.065653 4.495053 2.597891 39 H 6.404456 5.454093 3.360633 4.151463 2.098016 40 H 1.008841 2.505784 4.712869 4.070011 5.511114 41 H 1.008473 3.235060 4.771581 2.792743 4.729625 42 H 9.724719 8.504294 6.128030 7.370459 5.197360 43 H 6.052917 4.267827 1.911200 4.915382 2.990050 44 H 12.972096 12.803658 11.708535 11.183190 10.612184 45 H 11.730644 11.115278 9.536377 9.668414 8.504321 46 H 8.307550 8.962145 8.093146 5.721442 5.946880 47 H 13.470460 13.194958 11.496137 10.864009 9.816617 16 17 18 19 20 16 O 0.000000 17 O 2.702460 0.000000 18 O 10.490212 11.141932 0.000000 19 O 8.392300 9.024172 2.504879 0.000000 20 O 7.203613 7.969537 6.999903 6.657536 0.000000 21 O 7.777016 9.362550 4.584695 4.166143 4.754136 22 O 9.426074 10.657398 2.597139 2.659012 6.885199 23 O 6.807513 7.002266 5.599154 4.861373 2.634941 24 O 6.050346 7.198090 4.550619 2.843137 4.751266 25 O 3.035717 3.603791 9.701759 8.096611 4.785032 26 O 4.799050 5.767962 7.122725 5.903414 2.495694 27 O 8.412604 9.301783 2.563288 2.550484 4.634121 28 O 6.927872 8.057447 5.098891 4.576765 2.434109 29 P 9.122379 10.011595 1.588096 1.598332 6.269982 30 P 6.308685 7.015238 6.033750 5.284904 1.599136 31 P 7.059499 8.273825 4.065363 3.239889 4.005640 32 H 6.823553 4.191291 13.463190 11.622413 10.106952 33 H 5.434035 5.185331 10.496541 9.320191 4.538712 34 H 3.941444 4.944945 6.652316 4.809295 4.371163 35 H 4.232874 4.324631 7.329895 5.696121 4.061380 36 H 2.546949 4.422713 8.909533 7.201605 4.857121 37 H 2.086402 2.883986 8.732690 6.534118 6.520588 38 H 3.317646 2.075616 9.365222 7.427988 6.247969 39 H 2.829854 2.614467 11.536883 9.738163 6.791784 40 H 9.602554 7.499436 14.128273 12.951649 9.777468 41 H 9.058326 7.340062 13.244805 12.220569 8.349675 42 H 0.969629 3.606051 10.246720 8.142871 7.277847 43 H 3.619960 0.986035 11.590783 9.546162 8.244758 44 H 10.475746 10.889919 0.972920 2.514829 7.053825 45 H 7.412037 8.127824 3.339160 0.986809 6.180083 46 H 7.698470 8.170326 7.335178 7.105978 0.971913 47 H 8.407302 9.973697 4.113792 3.843270 5.649349 21 22 23 24 25 21 O 0.000000 22 O 2.863706 0.000000 23 O 4.850129 6.030822 0.000000 24 O 2.645384 3.526355 3.621996 0.000000 25 O 7.098690 9.103300 4.829274 5.660825 0.000000 26 O 4.487461 6.565002 2.624387 3.434256 2.865313 27 O 2.559863 2.558931 3.596056 2.557965 7.384432 28 O 2.453729 4.526575 2.640466 2.625690 5.416450 29 P 3.269678 1.480569 4.983512 3.108638 8.548553 30 P 4.056377 5.893899 1.474099 3.340584 4.281671 31 P 1.587075 3.090022 3.423489 1.488879 6.180279 32 H 12.590513 13.664908 8.908017 10.340549 6.466458 33 H 8.319574 10.362541 4.981360 7.159695 2.500883 34 H 4.467295 5.912608 3.337868 2.387329 3.389276 35 H 5.755462 7.143351 2.722257 3.759624 2.690007 36 H 5.720419 7.823852 5.011965 4.492815 2.052620 37 H 6.722961 7.924038 5.453245 4.530466 3.313374 38 H 7.920927 9.150594 4.996170 5.704978 2.768146 39 H 9.020193 10.919465 6.703589 7.412710 2.070422 40 H 13.551191 14.825298 9.032152 11.757333 7.773758 41 H 12.409628 13.876676 7.930781 10.854124 6.808146 42 H 7.309470 8.969930 6.976213 5.737992 3.574834 43 H 10.019644 11.290356 7.227584 7.832701 3.965726 44 H 5.207521 3.417223 5.363031 4.751385 9.616181 45 H 3.825011 2.983171 4.418246 2.003422 7.213089 46 H 5.592167 7.522967 2.673553 5.434099 5.072191 47 H 0.987998 2.034095 5.497753 2.973472 7.934069 26 27 28 29 30 26 O 0.000000 27 O 4.672868 0.000000 28 O 2.556770 2.547446 0.000000 29 P 6.009188 1.657606 4.075293 0.000000 30 P 1.592802 3.633751 1.656639 5.160830 0.000000 31 P 3.504422 1.635715 1.594906 2.752550 2.911220 32 H 8.569415 11.901101 10.808164 12.693743 9.390391 33 H 3.886476 8.221653 6.152682 9.616763 4.661600 34 H 2.081451 4.519901 3.366098 5.370582 2.972287 35 H 2.082873 5.273528 3.984562 6.318971 2.819731 36 H 2.563834 6.553225 4.655431 7.553588 4.137334 37 H 4.057089 6.878070 5.862123 7.445619 5.276329 38 H 4.192412 7.526856 6.362491 8.348696 5.196873 39 H 4.921173 9.318709 7.463497 10.368076 6.318234 40 H 9.315837 12.551860 11.280511 13.679893 9.634969 41 H 8.155020 11.518112 10.062901 12.778134 8.406575 42 H 4.858918 8.177697 6.748537 8.807836 6.359751 43 H 6.213955 9.789273 8.543155 10.549353 7.362764 44 H 7.149011 2.897812 5.340418 2.163171 6.026935 45 H 5.133660 2.591125 4.098172 2.137380 4.722283 46 H 3.109164 5.133958 3.217752 6.771191 2.138723 47 H 5.358873 2.614410 3.297888 2.803849 4.879850 31 32 33 34 35 31 P 0.000000 32 H 11.253649 0.000000 33 H 7.317082 6.438292 0.000000 34 H 3.336014 8.209516 5.177062 0.000000 35 H 4.426059 6.875035 3.867891 1.786508 0.000000 36 H 5.094524 8.056393 4.345826 2.517984 3.064601 37 H 5.739334 6.736435 5.571071 2.514735 2.925916 38 H 6.660931 4.729549 4.127428 3.489926 2.420993 39 H 8.115258 5.275526 3.357595 5.041842 4.307485 40 H 12.180225 4.485935 6.199055 9.842079 8.102259 41 H 11.111655 5.268064 4.872287 8.989465 7.244158 42 H 6.750923 7.765296 6.052620 3.879496 4.563996 43 H 8.853252 3.218958 5.081505 5.570182 4.667709 44 H 4.422920 12.960773 10.306981 6.641130 7.120254 45 H 2.765094 10.904098 8.578943 3.880474 4.890938 46 H 4.731999 9.905871 4.362626 4.949089 4.311025 47 H 2.124554 13.220829 9.219102 5.088500 6.439104 36 37 38 39 40 36 H 0.000000 37 H 2.781580 0.000000 38 H 3.757627 2.407385 0.000000 39 H 3.492191 3.890043 3.045651 0.000000 40 H 9.767788 9.410493 7.020613 7.243192 0.000000 41 H 8.819737 8.903206 6.583420 6.593593 1.744763 42 H 2.473702 2.295050 4.048992 3.683617 10.517612 43 H 5.128870 3.725683 2.287520 2.805119 6.615838 44 H 9.000043 8.632735 9.064940 11.395985 13.555764 45 H 6.262268 5.576161 6.585922 8.823899 12.394086 46 H 5.484293 6.984180 6.382204 6.983246 9.189593 47 H 6.506404 7.245384 8.549115 9.814342 14.292290 41 42 43 44 45 41 H 0.000000 42 H 9.917612 0.000000 43 H 6.587747 4.550710 0.000000 44 H 12.741234 10.313720 11.273005 0.000000 45 H 11.659407 7.156125 8.689232 3.370068 0.000000 46 H 7.720648 7.875063 8.333211 7.284667 6.685772 47 H 13.201335 7.897612 10.650365 4.848889 3.668192 46 47 46 H 0.000000 47 H 6.443991 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.279945 0.071177 2.011014 2 6 0 -3.736345 -0.999426 -1.366813 3 6 0 0.144278 0.855420 -0.417223 4 6 0 -5.259801 -1.423455 0.047722 5 6 0 -6.278684 -1.938033 0.877162 6 6 0 -4.844254 -0.117238 0.321795 7 6 0 -0.849738 1.841228 -1.011293 8 6 0 -1.427879 2.835193 0.021096 9 6 0 -2.666957 2.075962 0.514190 10 6 0 -3.146730 1.418944 -0.803277 11 7 0 -6.789044 -3.178558 0.706562 12 7 0 -6.774368 -1.163040 1.862054 13 7 0 -5.323557 0.677579 1.296778 14 7 0 -4.552801 -1.962914 -1.010558 15 7 0 -3.850141 0.146666 -0.596974 16 8 0 -1.865077 4.027654 -0.603665 17 8 0 -3.593965 2.901276 1.141474 18 8 0 6.541497 -1.618806 2.133405 19 8 0 4.901576 0.220661 2.582226 20 8 0 1.382582 -2.093021 -2.573968 21 8 0 5.096593 0.693436 -1.552408 22 8 0 6.796436 0.563473 0.748560 23 8 0 1.351609 -1.935558 0.056082 24 8 0 3.328398 1.082484 0.376371 25 8 0 -1.987247 1.152066 -1.568882 26 8 0 0.656030 0.047389 -1.516018 27 8 0 4.812055 -1.001017 0.345161 28 8 0 3.093773 -0.723636 -1.514959 29 15 0 5.868440 -0.354733 1.446990 30 15 0 1.546341 -1.242015 -1.230015 31 15 0 4.019015 0.127769 -0.533754 32 1 0 -6.710218 0.656711 2.820109 33 1 0 -3.015427 -1.047118 -2.169590 34 1 0 0.982851 1.381867 0.047565 35 1 0 -0.324219 0.193942 0.315919 36 1 0 -0.362755 2.378686 -1.832845 37 1 0 -0.728964 3.043349 0.843216 38 1 0 -2.317134 1.265242 1.177206 39 1 0 -3.809453 2.108112 -1.340440 40 1 0 -7.436823 -3.533820 1.393534 41 1 0 -6.353812 -3.812728 0.054320 42 1 0 -1.082049 4.537522 -0.862667 43 1 0 -4.338328 2.311560 1.406848 44 1 0 5.964962 -2.048925 2.788522 45 1 0 4.173556 0.735377 2.159324 46 1 0 0.916063 -2.925347 -2.389015 47 1 0 5.926456 0.902315 -1.058611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2340483 0.0493919 0.0472395 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3993.3753117418 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67110008 A.U. after 11 cycles Convg = 0.7228D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001583575 RMS 0.000209483 Step number 44 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.88D+00 RLast= 1.41D-01 DXMaxT set to 4.23D-01 Eigenvalues --- 0.00090 0.00198 0.00365 0.00451 0.00560 Eigenvalues --- 0.00682 0.00901 0.01277 0.01318 0.01896 Eigenvalues --- 0.02089 0.02132 0.02211 0.02245 0.02338 Eigenvalues --- 0.02390 0.02684 0.02872 0.03001 0.03145 Eigenvalues --- 0.03339 0.03815 0.04284 0.04408 0.04646 Eigenvalues --- 0.04872 0.05004 0.05191 0.05317 0.05451 Eigenvalues --- 0.05470 0.05609 0.05679 0.05832 0.06003 Eigenvalues --- 0.06188 0.06216 0.06423 0.06606 0.07384 Eigenvalues --- 0.07725 0.09365 0.10342 0.11844 0.12872 Eigenvalues --- 0.13571 0.13728 0.14300 0.14836 0.15079 Eigenvalues --- 0.15246 0.15638 0.15872 0.15957 0.15999 Eigenvalues --- 0.16003 0.16007 0.16060 0.16106 0.16233 Eigenvalues --- 0.16387 0.16493 0.16804 0.17151 0.17589 Eigenvalues --- 0.18307 0.18877 0.19488 0.20307 0.20974 Eigenvalues --- 0.21884 0.22205 0.22498 0.23096 0.23570 Eigenvalues --- 0.23716 0.24131 0.24619 0.25009 0.25029 Eigenvalues --- 0.25271 0.26013 0.26298 0.26775 0.28048 Eigenvalues --- 0.28574 0.30162 0.32763 0.33911 0.34078 Eigenvalues --- 0.34189 0.34259 0.34282 0.34530 0.37852 Eigenvalues --- 0.39064 0.39808 0.39913 0.41257 0.43141 Eigenvalues --- 0.43427 0.44011 0.44358 0.45555 0.49113 Eigenvalues --- 0.49698 0.50448 0.51115 0.51223 0.51743 Eigenvalues --- 0.52621 0.53361 0.54581 0.55345 0.56461 Eigenvalues --- 0.61321 0.62181 0.62807 0.64639 0.71189 Eigenvalues --- 0.73490 0.76821 0.78105 0.78374 0.83777 Eigenvalues --- 0.92053 0.94390 0.95474 0.98195 0.98623 Eigenvalues --- 0.99341 0.99714 1.00197 1.00749 1.03303 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.487 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.75696 -0.57324 0.02171 -0.38227 0.02221 DIIS coeff's: 0.40539 -0.63260 0.97016 0.37386 -1.02948 DIIS coeff's: -0.34355 0.70049 -0.03151 -0.63399 0.37660 DIIS coeff's: 0.01305 0.09344 -0.07537 -0.03186 Cosine: 0.603 > 0.500 Length: 1.715 GDIIS step was calculated using 19 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.04796827 RMS(Int)= 0.00022340 Iteration 2 RMS(Cart)= 0.00071095 RMS(Int)= 0.00002582 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002582 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52824 -0.00003 -0.00004 0.00009 0.00005 2.52828 R2 2.53007 -0.00008 -0.00014 0.00006 -0.00008 2.52999 R3 2.05504 0.00003 0.00008 -0.00004 0.00004 2.05509 R4 2.47967 0.00009 0.00022 0.00000 0.00022 2.47989 R5 2.61789 -0.00016 -0.00036 -0.00002 -0.00037 2.61752 R6 2.04095 -0.00001 0.00009 -0.00006 0.00003 2.04098 R7 2.87388 -0.00005 0.00015 -0.00017 -0.00002 2.87386 R8 2.75288 -0.00041 -0.00023 -0.00074 -0.00097 2.75191 R9 2.06697 -0.00001 -0.00014 0.00018 0.00003 2.06700 R10 2.06538 0.00006 -0.00034 0.00025 -0.00010 2.06528 R11 2.66638 0.00006 0.00006 0.00012 0.00018 2.66656 R12 2.64156 0.00006 0.00003 -0.00003 -0.00000 2.64156 R13 2.61221 -0.00008 -0.00013 -0.00015 -0.00030 2.61192 R14 2.55531 0.00001 -0.00015 0.00005 -0.00010 2.55521 R15 2.54681 -0.00002 0.00010 -0.00014 -0.00005 2.54676 R16 2.54381 -0.00027 0.00023 -0.00014 0.00010 2.54391 R17 2.60621 -0.00002 0.00000 0.00016 0.00017 2.60638 R18 2.92025 -0.00005 0.00109 0.00010 0.00118 2.92143 R19 2.72526 -0.00020 -0.00002 -0.00011 -0.00011 2.72515 R20 2.07092 -0.00001 0.00008 0.00002 0.00010 2.07103 R21 2.89991 0.00020 -0.00081 0.00013 -0.00070 2.89920 R22 2.67477 -0.00004 -0.00036 -0.00012 -0.00048 2.67429 R23 2.07671 -0.00003 -0.00013 0.00009 -0.00004 2.07668 R24 2.92607 0.00002 -0.00061 -0.00006 -0.00068 2.92539 R25 2.62799 0.00019 0.00013 -0.00009 0.00004 2.62803 R26 2.08661 0.00003 -0.00002 -0.00015 -0.00016 2.08645 R27 2.77477 0.00007 0.00035 0.00004 0.00039 2.77516 R28 2.67366 0.00006 -0.00013 0.00007 -0.00004 2.67362 R29 2.07242 -0.00001 0.00003 0.00002 0.00005 2.07246 R30 1.90643 0.00007 0.00004 0.00000 0.00004 1.90648 R31 1.90574 0.00006 0.00003 0.00002 0.00005 1.90579 R32 1.83233 -0.00004 -0.00016 0.00005 -0.00011 1.83222 R33 1.86334 -0.00000 -0.00009 0.00003 -0.00006 1.86328 R34 3.00107 0.00015 -0.00053 -0.00001 -0.00054 3.00052 R35 1.83855 0.00000 -0.00031 0.00008 -0.00022 1.83833 R36 3.02041 -0.00023 0.00016 -0.00041 -0.00025 3.02016 R37 1.86480 0.00079 0.00065 0.00007 0.00072 1.86552 R38 3.02193 0.00035 0.00043 0.00010 0.00053 3.02246 R39 1.83665 -0.00000 -0.00001 -0.00010 -0.00011 1.83654 R40 2.99914 -0.00028 -0.00052 -0.00012 -0.00064 2.99849 R41 1.86705 0.00016 0.00109 -0.00045 0.00063 1.86768 R42 2.79787 0.00011 0.00026 -0.00009 0.00017 2.79804 R43 2.78564 0.00001 0.00005 0.00008 0.00012 2.78576 R44 2.81357 0.00028 0.00010 -0.00010 0.00000 2.81357 R45 3.00996 -0.00031 -0.00039 -0.00061 -0.00101 3.00895 R46 3.13242 -0.00012 -0.00089 -0.00060 -0.00148 3.13094 R47 3.09105 0.00043 -0.00055 0.00017 -0.00038 3.09067 R48 3.13059 0.00000 0.00025 0.00007 0.00032 3.13091 R49 3.01394 0.00006 0.00264 -0.00048 0.00216 3.01610 A1 2.24263 0.00001 0.00032 -0.00018 0.00014 2.24277 A2 2.01898 0.00000 -0.00011 -0.00001 -0.00012 2.01886 A3 2.02158 -0.00001 -0.00020 0.00019 -0.00002 2.02156 A4 1.98830 0.00002 -0.00008 0.00011 0.00004 1.98834 A5 2.19532 0.00002 -0.00012 -0.00035 -0.00049 2.19483 A6 2.09951 -0.00004 0.00023 0.00023 0.00045 2.09996 A7 1.86975 0.00016 0.00010 0.00055 0.00065 1.87040 A8 1.93383 0.00006 0.00081 -0.00031 0.00051 1.93433 A9 1.95430 -0.00013 0.00030 0.00004 0.00034 1.95464 A10 1.89458 -0.00013 -0.00137 -0.00053 -0.00189 1.89269 A11 1.89741 -0.00000 0.00144 0.00000 0.00144 1.89885 A12 1.91228 0.00004 -0.00129 0.00023 -0.00106 1.91123 A13 2.02661 -0.00001 0.00021 -0.00010 0.00012 2.02673 A14 2.31454 0.00006 -0.00025 0.00002 -0.00023 2.31430 A15 1.94200 -0.00005 0.00004 0.00009 0.00012 1.94212 A16 2.13288 0.00004 -0.00008 -0.00018 -0.00027 2.13261 A17 2.07769 -0.00000 0.00002 0.00002 0.00003 2.07772 A18 2.07251 -0.00004 0.00008 0.00016 0.00024 2.07275 A19 2.19926 -0.00004 -0.00030 0.00008 -0.00023 2.19903 A20 1.83638 0.00003 -0.00012 -0.00002 -0.00013 1.83625 A21 2.24744 0.00002 0.00043 -0.00006 0.00035 2.24779 A22 1.98286 0.00007 -0.00020 -0.00077 -0.00100 1.98186 A23 1.93565 -0.00015 0.00073 -0.00038 0.00032 1.93597 A24 1.89685 0.00000 0.00056 -0.00014 0.00045 1.89729 A25 1.84479 0.00005 -0.00064 0.00062 0.00006 1.84486 A26 1.93011 -0.00001 0.00004 0.00028 0.00030 1.93042 A27 1.87027 0.00003 -0.00053 0.00047 -0.00009 1.87018 A28 1.77065 -0.00001 -0.00039 0.00000 -0.00031 1.77033 A29 1.94181 0.00005 -0.00008 0.00037 0.00028 1.94209 A30 1.96457 0.00000 -0.00078 0.00022 -0.00059 1.96398 A31 1.88519 -0.00000 0.00049 -0.00035 0.00013 1.88532 A32 1.94642 -0.00003 0.00017 -0.00014 0.00001 1.94643 A33 1.94666 -0.00001 0.00055 -0.00012 0.00045 1.94710 A34 1.75862 -0.00008 0.00033 0.00045 0.00087 1.75949 A35 1.97094 -0.00008 0.00005 -0.00008 -0.00006 1.97088 A36 1.87590 -0.00004 -0.00006 -0.00014 -0.00021 1.87568 A37 2.01425 0.00017 -0.00041 0.00021 -0.00025 2.01400 A38 1.87289 -0.00002 0.00066 -0.00041 0.00024 1.87313 A39 1.95635 0.00003 -0.00045 -0.00003 -0.00045 1.95590 A40 1.97855 0.00023 0.00035 -0.00025 0.00005 1.97860 A41 1.86140 0.00001 -0.00010 -0.00005 -0.00004 1.86136 A42 1.91490 -0.00005 -0.00013 -0.00016 -0.00030 1.91460 A43 1.88092 -0.00023 0.00058 0.00008 0.00061 1.88153 A44 1.90057 0.00002 -0.00041 0.00030 -0.00008 1.90049 A45 1.92700 0.00002 -0.00029 0.00007 -0.00024 1.92676 A46 2.07088 0.00001 0.00016 0.00013 0.00028 2.07116 A47 2.08934 0.00000 0.00009 -0.00012 -0.00004 2.08930 A48 2.08988 -0.00002 0.00036 -0.00007 0.00027 2.09015 A49 2.06682 -0.00005 -0.00026 0.00010 -0.00016 2.06666 A50 1.95336 0.00010 0.00002 0.00008 0.00010 1.95346 A51 1.81269 0.00000 0.00001 -0.00006 -0.00006 1.81262 A52 1.84534 -0.00000 0.00019 -0.00012 0.00003 1.84537 A53 2.21356 -0.00031 -0.00019 -0.00016 -0.00045 2.21311 A54 2.22020 0.00031 0.00038 0.00008 0.00037 2.22057 A55 1.88754 0.00001 0.00069 -0.00044 0.00025 1.88779 A56 1.84385 0.00032 -0.00116 -0.00047 -0.00163 1.84222 A57 1.97337 -0.00008 0.00187 -0.00041 0.00146 1.97483 A58 1.90675 0.00024 0.00177 -0.00030 0.00147 1.90822 A59 1.92299 0.00012 0.00000 0.00004 0.00004 1.92304 A60 1.90166 -0.00032 -0.00011 -0.00005 -0.00016 1.90150 A61 1.92521 0.00003 -0.00011 -0.00005 0.00010 1.92531 A62 2.10592 -0.00026 0.00305 0.00031 0.00336 2.10927 A63 1.97914 0.00158 0.00122 -0.00007 0.00115 1.98029 A64 2.21818 -0.00114 -0.00760 0.00034 -0.00726 2.21092 A65 1.80897 -0.00021 -0.00037 0.00039 0.00002 1.80899 A66 2.01738 0.00023 -0.00075 0.00092 0.00017 2.01755 A67 1.82044 -0.00052 0.00000 -0.00054 -0.00053 1.81991 A68 2.08397 -0.00017 0.00001 -0.00075 -0.00074 2.08323 A69 1.79976 0.00082 0.00096 0.00041 0.00138 1.80113 A70 1.90464 -0.00014 0.00029 -0.00046 -0.00016 1.90448 A71 2.05933 0.00004 -0.00158 -0.00013 -0.00173 2.05761 A72 1.79533 0.00014 0.00029 -0.00011 0.00018 1.79551 A73 1.68869 0.00041 0.00046 0.00073 0.00118 1.68987 A74 2.05295 -0.00011 0.00157 -0.00014 0.00143 2.05438 A75 2.00499 -0.00021 0.00014 0.00035 0.00049 2.00548 A76 1.81102 -0.00018 -0.00103 -0.00064 -0.00167 1.80935 A77 2.07001 -0.00012 0.00093 -0.00054 0.00036 2.07038 A78 1.83554 -0.00026 -0.00106 0.00040 -0.00067 1.83487 A79 1.76123 0.00064 -0.00088 0.00097 0.00009 1.76132 A80 1.91658 0.00056 0.00115 -0.00018 0.00096 1.91754 A81 2.03676 -0.00031 0.00037 0.00039 0.00075 2.03752 A82 1.81671 -0.00060 -0.00093 -0.00107 -0.00199 1.81472 D1 -0.00087 -0.00001 -0.00043 0.00074 0.00031 -0.00056 D2 -3.13947 -0.00003 -0.00037 0.00015 -0.00022 -3.13969 D3 -0.00067 0.00001 0.00003 -0.00049 -0.00047 -0.00114 D4 3.13792 0.00002 -0.00003 0.00009 0.00006 3.13798 D5 0.01075 0.00002 0.00014 -0.00068 -0.00053 0.01022 D6 3.14003 -0.00003 0.00100 -0.00116 -0.00016 3.13987 D7 -0.01253 -0.00004 -0.00018 -0.00017 -0.00035 -0.01288 D8 -3.06224 -0.00001 -0.00195 0.00210 0.00017 -3.06206 D9 3.14063 0.00000 -0.00097 0.00029 -0.00069 3.13994 D10 0.09092 0.00003 -0.00274 0.00256 -0.00017 0.09075 D11 -3.08296 0.00001 -0.00398 0.00003 -0.00392 -3.08688 D12 1.12528 -0.00000 -0.00353 0.00002 -0.00355 1.12174 D13 -0.92634 0.00005 -0.00364 -0.00025 -0.00389 -0.93023 D14 -1.01924 -0.00001 -0.00511 -0.00045 -0.00553 -1.02476 D15 -3.09418 -0.00002 -0.00466 -0.00046 -0.00516 -3.09933 D16 1.13738 0.00003 -0.00477 -0.00073 -0.00550 1.13188 D17 1.12148 -0.00002 -0.00597 -0.00034 -0.00628 1.11520 D18 -0.95345 -0.00003 -0.00553 -0.00035 -0.00591 -0.95937 D19 -3.00508 0.00002 -0.00564 -0.00062 -0.00626 -3.01134 D20 -2.97047 0.00023 0.05172 0.00768 0.05940 -2.91107 D21 1.22364 0.00014 0.05144 0.00802 0.05946 1.28311 D22 -0.85540 0.00017 0.05295 0.00805 0.06100 -0.79440 D23 3.12111 0.00003 0.00070 -0.00056 0.00014 3.12125 D24 -0.00465 0.00002 -0.00028 0.00004 -0.00024 -0.00488 D25 -0.03165 0.00003 -0.00053 0.00119 0.00066 -0.03099 D26 3.12578 0.00003 -0.00151 0.00179 0.00028 3.12606 D27 0.00328 -0.00003 -0.00014 0.00019 0.00005 0.00333 D28 3.13044 -0.00003 -0.00102 -0.00004 -0.00106 3.12938 D29 -3.12950 -0.00003 0.00083 -0.00119 -0.00036 -3.12985 D30 -0.00233 -0.00004 -0.00005 -0.00142 -0.00147 -0.00380 D31 -3.13578 0.00001 0.00114 -0.00039 0.00074 -3.13504 D32 -0.00495 0.00001 -0.00005 0.00129 0.00124 -0.00371 D33 3.01769 -0.00002 0.00066 0.00002 0.00067 3.01836 D34 0.15021 -0.00000 -0.00177 0.00029 -0.00148 0.14873 D35 -0.13969 -0.00001 0.00163 -0.00059 0.00105 -0.13864 D36 -3.00717 0.00001 -0.00079 -0.00031 -0.00110 -3.00827 D37 0.00362 -0.00000 0.00053 -0.00045 0.00008 0.00370 D38 -3.12270 -0.00001 -0.00042 0.00014 -0.00028 -3.12297 D39 -0.00066 0.00002 0.00026 0.00000 0.00027 -0.00040 D40 -3.12440 0.00002 0.00135 0.00029 0.00165 -3.12275 D41 0.00831 0.00004 0.00013 0.00094 0.00106 0.00937 D42 3.05756 -0.00003 0.00183 -0.00136 0.00048 3.05804 D43 3.13493 0.00004 -0.00078 0.00070 -0.00010 3.13483 D44 -0.09901 -0.00003 0.00092 -0.00160 -0.00068 -0.09969 D45 -1.57305 0.00011 0.00062 -0.00144 -0.00081 -1.57386 D46 2.70880 0.00010 0.00029 -0.00119 -0.00091 2.70789 D47 0.50924 0.00008 0.00023 -0.00150 -0.00126 0.50798 D48 0.55323 0.00001 0.00097 -0.00195 -0.00097 0.55225 D49 -1.44811 -0.00001 0.00064 -0.00170 -0.00107 -1.44918 D50 2.63552 -0.00003 0.00058 -0.00201 -0.00142 2.63409 D51 2.57176 0.00007 -0.00000 -0.00092 -0.00090 2.57086 D52 0.57043 0.00005 -0.00033 -0.00067 -0.00100 0.56944 D53 -1.62913 0.00003 -0.00039 -0.00098 -0.00135 -1.63048 D54 1.94802 0.00002 -0.00163 0.00115 -0.00048 1.94754 D55 -0.20836 -0.00001 -0.00140 0.00192 0.00051 -0.20785 D56 -2.26738 -0.00004 -0.00088 0.00106 0.00018 -2.26720 D57 -0.65686 0.00003 -0.00040 0.00122 0.00080 -0.65607 D58 -2.81554 -0.00009 -0.00013 0.00072 0.00057 -2.81496 D59 1.30088 -0.00005 0.00044 0.00091 0.00135 1.30223 D60 1.38615 0.00007 -0.00048 0.00150 0.00101 1.38716 D61 -0.77253 -0.00005 -0.00020 0.00100 0.00079 -0.77174 D62 -2.93929 0.00000 0.00037 0.00119 0.00156 -2.93773 D63 -2.75205 0.00004 0.00065 0.00103 0.00166 -2.75039 D64 1.37246 -0.00008 0.00093 0.00053 0.00144 1.37390 D65 -0.79430 -0.00003 0.00150 0.00072 0.00222 -0.79209 D66 -1.27839 0.00002 -0.00239 0.00094 -0.00142 -1.27981 D67 3.07589 0.00000 -0.00216 0.00094 -0.00125 3.07464 D68 0.93104 0.00005 -0.00306 0.00142 -0.00164 0.92940 D69 2.63045 -0.00018 0.00048 -0.00008 0.00041 2.63086 D70 0.56337 -0.00003 -0.00036 -0.00001 -0.00035 0.56302 D71 -1.52391 -0.00003 0.00012 0.00002 0.00012 -1.52378 D72 -1.52419 -0.00024 0.00054 0.00024 0.00079 -1.52340 D73 2.69191 -0.00009 -0.00030 0.00031 0.00003 2.69194 D74 0.60463 -0.00008 0.00018 0.00034 0.00051 0.60514 D75 0.67040 -0.00009 0.00018 0.00002 0.00020 0.67061 D76 -1.39668 0.00006 -0.00066 0.00009 -0.00056 -1.39724 D77 2.79923 0.00006 -0.00018 0.00012 -0.00008 2.79915 D78 3.13598 0.00004 0.00476 0.00082 0.00562 -3.14158 D79 1.12582 0.00008 0.00460 0.00014 0.00471 1.13053 D80 -1.02526 -0.00005 0.00440 0.00056 0.00496 -1.02030 D81 -2.43886 0.00004 -0.00500 -0.00173 -0.00676 -2.44562 D82 0.81385 0.00011 -0.00709 0.00104 -0.00610 0.80776 D83 -0.38309 0.00004 -0.00454 -0.00188 -0.00637 -0.38946 D84 2.86962 0.00010 -0.00663 0.00088 -0.00571 2.86391 D85 1.70754 -0.00006 -0.00479 -0.00157 -0.00635 1.70118 D86 -1.32294 -0.00000 -0.00687 0.00119 -0.00569 -1.32863 D87 -0.22650 -0.00001 0.00136 -0.00118 0.00013 -0.22636 D88 -2.35645 -0.00016 0.00067 -0.00091 -0.00025 -2.35670 D89 1.85292 -0.00006 0.00098 -0.00136 -0.00038 1.85254 D90 0.53313 0.00047 0.00002 0.00292 0.00294 0.53607 D91 2.84679 0.00023 -0.00085 0.00295 0.00209 2.84889 D92 -1.34543 -0.00018 -0.00089 0.00252 0.00162 -1.34381 D93 -2.71519 -0.00013 -0.00223 -0.00117 -0.00340 -2.71859 D94 1.29360 -0.00011 -0.00085 -0.00222 -0.00307 1.29053 D95 -0.82117 -0.00048 -0.00202 -0.00149 -0.00350 -0.82467 D96 0.28982 -0.00014 -0.02114 -0.00604 -0.02718 0.26264 D97 -2.00183 -0.00013 -0.02232 -0.00564 -0.02797 -2.02980 D98 2.43425 -0.00009 -0.02143 -0.00515 -0.02658 2.40767 D99 1.31885 0.00019 0.00219 0.00185 0.00403 1.32288 D100 -0.83170 -0.00026 0.00094 0.00212 0.00306 -0.82864 D101 -2.71678 0.00024 0.00254 0.00281 0.00536 -2.71142 D102 2.76411 0.00002 -0.01361 -0.00375 -0.01736 2.74675 D103 0.46865 -0.00007 -0.01291 -0.00336 -0.01627 0.45238 D104 -1.76712 0.00044 -0.01334 -0.00318 -0.01652 -1.78364 D105 -3.11072 0.00010 0.00338 -0.00051 0.00286 -3.10785 D106 1.28709 0.00021 0.00342 -0.00089 0.00254 1.28964 D107 -0.94531 -0.00001 0.00266 0.00001 0.00267 -0.94265 D108 1.28594 -0.00029 -0.00293 -0.00120 -0.00411 1.28182 D109 -0.95985 -0.00032 -0.00402 -0.00069 -0.00472 -0.96458 D110 3.13038 0.00010 -0.00455 -0.00039 -0.00494 3.12544 D111 -3.06161 0.00010 -0.01963 -0.00522 -0.02486 -3.08647 D112 -0.87714 0.00031 -0.02121 -0.00474 -0.02594 -0.90307 D113 1.38791 -0.00012 -0.01989 -0.00518 -0.02507 1.36284 D114 -2.81555 0.00001 0.02765 0.00339 0.03104 -2.78451 D115 -0.54676 0.00017 0.02836 0.00373 0.03210 -0.51466 D116 1.56781 0.00025 0.02937 0.00294 0.03230 1.60011 Item Value Threshold Converged? Maximum Force 0.001584 0.002500 YES RMS Force 0.000209 0.001667 YES Maximum Displacement 0.196528 0.010000 NO RMS Displacement 0.047921 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361803 0.000000 3 C 6.905400 4.410400 0.000000 4 C 2.669930 2.121614 5.882861 0.000000 5 C 2.306955 3.518493 7.120130 1.411084 0.000000 6 C 2.224980 2.203827 5.133605 1.397854 2.383720 7 C 6.458628 4.068487 1.520779 5.588171 6.878153 8 C 5.924210 4.688426 2.565468 5.728394 6.857598 9 C 4.391187 3.761652 3.202821 4.379431 5.410443 10 C 4.422954 2.551928 3.361135 3.642873 4.889584 11 N 3.538574 4.285226 8.098002 2.419165 1.352158 12 N 1.337910 4.436487 7.553424 2.377800 1.347686 13 N 1.338812 3.525139 5.727070 2.445008 2.815940 14 N 4.030965 1.312299 5.514089 1.382167 2.557698 15 N 3.565513 1.385130 4.061676 2.206327 3.523888 16 O 6.479419 5.419451 3.759308 6.455408 7.567804 17 O 3.995584 4.639330 4.537247 4.760607 5.539182 18 O 12.849052 10.817525 7.328296 11.897361 12.777653 19 O 11.123745 9.529738 5.666429 10.525967 11.421310 20 O 9.116581 5.297052 3.854634 7.093062 8.322603 21 O 11.887423 8.956822 5.061752 10.635222 11.859954 22 O 13.078671 10.807514 6.745593 12.166496 13.225576 23 O 8.017638 5.261433 3.078774 6.509704 7.546495 24 O 9.737503 7.521851 3.266717 8.886682 10.007161 25 O 5.692685 2.781775 2.441055 4.467735 5.826795 26 O 7.771567 4.519478 1.456250 6.288753 7.593297 27 O 11.193433 8.663688 5.086409 10.005460 11.048573 28 O 9.995661 6.794351 3.530027 8.468177 9.680706 29 P 12.093883 9.976977 6.140640 11.187389 12.167291 30 P 8.505418 5.227218 2.652213 6.854790 8.056745 31 P 10.549371 7.834829 3.934614 9.360206 10.521007 32 H 1.087505 5.395999 7.574285 3.757159 3.270053 33 H 5.420881 1.080040 4.094099 3.177141 4.552343 34 H 7.632401 5.478700 1.093808 6.845769 8.027207 35 H 6.184737 3.998618 1.092899 5.202955 6.348399 36 H 7.422061 4.799027 2.140782 6.478948 7.808412 37 H 6.396806 5.504409 2.670192 6.410105 7.453985 38 H 4.213519 3.693420 2.961297 4.141485 5.100069 39 H 4.640754 3.105873 4.248744 4.063540 5.235844 40 H 3.836502 5.266294 8.942476 3.317353 2.038388 41 H 4.349478 4.096147 8.014980 2.627437 2.048655 42 H 7.430708 6.163374 3.906456 7.336950 8.483839 43 H 3.023650 4.360204 5.051606 4.078475 4.699919 44 H 12.363992 10.547437 7.271378 11.479887 12.279854 45 H 10.408511 8.791938 4.788141 9.837529 10.781570 46 H 8.870340 5.051742 4.339112 6.715606 7.869269 47 H 12.559420 9.812525 5.795941 11.419409 12.608817 6 7 8 9 10 6 C 0.000000 7 C 4.643239 0.000000 8 C 4.523912 1.545955 0.000000 9 C 3.094660 2.384108 1.534193 0.000000 10 C 2.551428 2.344747 2.375117 1.548052 0.000000 11 N 3.647163 7.963207 8.084431 6.680028 6.056882 12 N 2.681956 7.235328 6.922450 5.399230 5.190390 13 N 1.346178 5.164204 4.628985 3.098977 3.115300 14 N 2.294879 5.311159 5.819854 4.711961 3.668400 15 N 1.379236 3.471342 3.671635 2.521179 1.468553 16 O 5.188189 2.445453 1.415173 2.387430 2.914473 17 O 3.366932 3.645346 2.439229 1.390693 2.485349 18 O 11.561384 8.772548 9.407749 10.055372 10.558618 19 O 9.955257 7.002769 7.353097 8.068816 8.809995 20 O 7.075200 4.767705 6.222318 6.545943 5.947126 21 O 10.107392 6.092485 7.067078 8.149558 8.304012 22 O 11.614970 7.965710 8.591838 9.584946 10.092032 23 O 6.355324 4.483219 5.506351 5.648345 5.608833 24 O 8.209275 4.482136 5.107794 6.073302 6.579332 25 O 3.653673 1.442085 2.382505 2.377635 1.414820 26 O 5.795958 2.395973 3.805035 4.388750 4.102759 27 O 9.636774 6.502129 7.363336 8.087180 8.385307 28 O 8.127159 4.756693 5.986317 6.721751 6.630518 29 P 10.715531 7.506780 8.124216 8.924484 9.450762 30 P 6.608507 3.905718 5.196706 5.614131 5.373460 31 P 8.858521 5.202233 6.135413 7.040159 7.277205 32 H 3.212934 7.097276 6.357784 4.862005 5.140030 33 H 3.227530 3.797091 4.736554 4.135482 2.822217 34 H 6.023313 2.166141 2.817236 3.747610 4.218348 35 H 4.529467 2.179918 2.874503 3.009709 3.275556 36 H 5.563407 1.095940 2.187133 3.302777 3.119491 37 H 5.211958 2.213464 1.098931 2.190534 3.345759 38 H 3.001217 2.697442 2.142373 1.104102 2.152517 39 H 2.966721 2.989607 2.838125 2.178010 1.096700 40 H 4.421068 8.834321 8.861798 7.414760 6.911499 41 H 4.000553 7.962045 8.273600 6.962204 6.195658 42 H 6.101692 2.711679 1.948891 3.234852 3.742078 43 H 2.706156 4.269968 3.264621 1.908272 2.665170 44 H 11.187283 8.749726 9.323906 9.838443 10.379881 45 H 9.192705 6.072732 6.393813 7.168531 7.925708 46 H 6.877916 5.249614 6.652676 6.764787 6.098246 47 H 10.863062 6.854226 7.704365 8.812761 9.086971 11 12 13 14 15 11 N 0.000000 12 N 2.323391 0.000000 13 N 4.167145 2.410930 0.000000 14 N 3.069763 3.718332 3.590194 0.000000 15 N 4.625121 4.039266 2.457794 2.261619 0.000000 16 O 8.826162 7.558472 5.176709 6.579745 4.360290 17 O 6.880776 5.209359 2.819325 5.404166 3.266656 18 O 13.370490 13.221739 12.052231 11.452739 10.843805 19 O 12.211285 11.688764 10.262493 10.278014 9.276061 20 O 8.786354 9.253724 8.157803 6.057954 5.959092 21 O 12.626314 12.428280 10.764905 9.968682 8.984949 22 O 13.989541 13.641083 12.082675 11.690105 10.702005 23 O 8.126598 8.236833 7.173636 5.881157 5.545644 24 O 10.897524 10.381933 8.662152 8.499560 7.266493 25 O 6.855016 6.328272 4.423350 4.075307 2.330008 26 O 8.406548 8.242558 6.629949 5.606070 4.597412 27 O 11.700347 11.595551 10.261085 9.435001 8.745676 28 O 10.343641 10.375671 8.945919 7.703610 7.026701 29 P 12.878310 12.582424 11.184701 10.752197 9.903318 30 P 8.692106 8.803039 7.507899 6.073839 5.551828 31 P 11.282999 11.058359 9.490344 8.772654 7.833470 32 H 4.379843 2.057505 2.060019 5.117511 4.485436 33 H 5.200781 5.513394 4.507821 2.131889 2.143701 34 H 9.035532 8.360254 6.464269 6.559554 5.032689 35 H 7.302680 6.764386 5.110205 4.938251 3.646180 36 H 8.867018 8.202803 6.105822 6.091324 4.321598 37 H 8.683469 7.429164 5.181592 6.568002 4.494883 38 H 6.319512 5.115582 3.057448 4.497546 2.598010 39 H 6.406199 5.458651 3.366092 4.150081 2.098157 40 H 1.008864 2.506193 4.713176 4.069555 5.511207 41 H 1.008499 3.235172 4.771310 2.791760 4.728968 42 H 9.725418 8.504250 6.127717 7.372615 5.198949 43 H 6.051267 4.266151 1.909012 4.914302 2.989354 44 H 12.839707 12.694166 11.644565 11.097267 10.567136 45 H 11.635170 11.032943 9.487527 9.607251 8.472920 46 H 8.208555 8.873612 8.018654 5.626287 5.871960 47 H 13.387396 13.126887 11.455800 10.806467 9.786202 16 17 18 19 20 16 O 0.000000 17 O 2.701745 0.000000 18 O 10.547632 11.149663 0.000000 19 O 8.457058 9.037702 2.504571 0.000000 20 O 7.187586 7.932831 7.023211 6.672471 0.000000 21 O 7.825896 9.368689 4.580271 4.165637 4.755977 22 O 9.482668 10.665397 2.597108 2.658403 6.894956 23 O 6.795601 6.953798 5.635405 4.884284 2.633874 24 O 6.102457 7.201594 4.554523 2.851739 4.740921 25 O 3.036966 3.603400 9.700088 8.101267 4.739905 26 O 4.800339 5.766147 7.122693 5.900066 2.495675 27 O 8.463412 9.305060 2.561909 2.551155 4.652394 28 O 6.974510 8.064696 5.095633 4.582069 2.435715 29 P 9.180310 10.019611 1.587808 1.598202 6.285802 30 P 6.310769 6.990992 6.050329 5.295918 1.599415 31 P 7.109489 8.278464 4.064544 3.243575 4.007591 32 H 6.823424 4.189239 13.381426 11.550391 10.038329 33 H 5.436296 5.185800 10.452878 9.287754 4.466860 34 H 3.942094 4.948534 6.690623 4.844013 4.387741 35 H 4.230211 4.322104 7.305955 5.663532 4.051094 36 H 2.547780 4.422544 8.960311 7.256950 4.849840 37 H 2.086476 2.884264 8.780249 6.584961 6.515969 38 H 3.316924 2.075254 9.347919 7.411051 6.214173 39 H 2.831022 2.613710 11.537105 9.748271 6.738875 40 H 9.603325 7.498746 13.991178 12.835321 9.691709 41 H 9.058644 7.338988 13.115367 12.112176 8.262338 42 H 0.969570 3.605058 10.325946 8.229259 7.274355 43 H 3.620443 0.986004 11.574857 9.536448 8.197872 44 H 10.534994 10.899396 0.972801 2.516640 7.079134 45 H 7.476722 8.141187 3.340388 0.987189 6.193305 46 H 7.678257 8.128891 7.353814 7.116161 0.971853 47 H 8.460309 9.981234 4.107074 3.839958 5.654020 21 22 23 24 25 21 O 0.000000 22 O 2.858520 0.000000 23 O 4.853996 6.049212 0.000000 24 O 2.645373 3.530066 3.610430 0.000000 25 O 7.096652 9.100078 4.774989 5.654421 0.000000 26 O 4.455810 6.541280 2.625112 3.402114 2.863935 27 O 2.558781 2.558198 3.621644 2.558660 7.381009 28 O 2.454438 4.524188 2.641071 2.627286 5.417462 29 P 3.266464 1.480661 5.008996 3.113197 8.547159 30 P 4.049975 5.895825 1.474163 3.325150 4.250040 31 P 1.586734 3.088981 3.427187 1.488880 6.177032 32 H 12.542286 13.599242 8.800906 10.281735 6.465840 33 H 8.289149 10.324877 4.891285 7.123193 2.503881 34 H 4.453281 5.914051 3.379863 2.385807 3.389751 35 H 5.707481 7.096217 2.694738 3.698573 2.693037 36 H 5.759893 7.866775 5.013400 4.536853 2.052542 37 H 6.743638 7.955769 5.456213 4.561058 3.313245 38 H 7.897286 9.125595 4.943113 5.675509 2.768223 39 H 9.030634 10.927411 6.638272 7.416833 2.070251 40 H 13.469140 14.715152 8.897023 11.666669 7.773882 41 H 12.329692 13.771670 7.796434 10.766620 6.807993 42 H 7.377011 9.047788 6.982531 5.811460 3.576952 43 H 10.010831 11.278539 7.160723 7.818027 3.965554 44 H 5.204252 3.417940 5.402620 4.756608 9.616662 45 H 3.827520 2.982578 4.435486 2.014209 7.219817 46 H 5.589459 7.528411 2.668579 5.419625 5.024341 47 H 0.988333 2.026984 5.505426 2.975143 7.932635 26 27 28 29 30 26 O 0.000000 27 O 4.668871 0.000000 28 O 2.554820 2.546203 0.000000 29 P 5.999258 1.656821 4.074526 0.000000 30 P 1.592270 3.645888 1.656807 5.170258 0.000000 31 P 3.483247 1.635513 1.596049 2.752766 2.907113 32 H 8.558407 11.829493 10.760455 12.620746 9.326494 33 H 3.893809 8.179703 6.118177 9.577294 4.606411 34 H 2.079646 4.552970 3.397066 5.395355 2.999787 35 H 2.083433 5.243426 3.963558 6.282948 2.801314 36 H 2.566441 6.602083 4.705392 7.603058 4.147652 37 H 4.056395 6.917490 5.897486 7.487559 5.283602 38 H 4.189951 7.506050 6.350305 8.327618 5.167120 39 H 4.919625 9.317776 7.467386 10.372583 6.283116 40 H 9.308431 12.435614 11.197434 13.559640 9.552111 41 H 8.150208 11.406302 9.980030 12.664094 8.324033 42 H 4.862033 8.249277 6.812292 8.887507 6.375266 43 H 6.209909 9.771951 8.534728 10.535466 7.326269 44 H 7.157277 2.896584 5.338422 2.163779 6.047187 45 H 5.129023 2.595165 4.108894 2.138557 4.731915 46 H 3.120578 5.145447 3.210965 6.781891 2.138964 47 H 5.327937 2.611822 3.297950 2.798460 4.875661 31 32 33 34 35 31 P 0.000000 32 H 11.196712 0.000000 33 H 7.280878 6.438448 0.000000 34 H 3.347433 8.203180 5.187727 0.000000 35 H 4.382489 6.863359 3.885583 1.785813 0.000000 36 H 5.140984 8.054066 4.349970 2.516710 3.065284 37 H 5.770597 6.727587 5.576494 2.516888 2.919192 38 H 6.638197 4.719520 4.133849 3.494287 2.418981 39 H 8.119603 5.282039 3.353317 5.043068 4.308645 40 H 12.087509 4.486419 6.198477 9.841616 8.101302 41 H 11.021407 5.268072 4.870977 8.991573 7.247991 42 H 6.820809 7.764075 6.056426 3.879424 4.561210 43 H 8.840458 3.217158 5.081482 5.571642 4.663240 44 H 4.423188 12.875447 10.263550 6.691923 7.105136 45 H 2.772304 10.837894 8.551921 3.911383 4.853754 46 H 4.728190 9.828634 4.279722 4.974813 4.311460 47 H 2.124374 13.168436 9.187787 5.074480 6.388716 36 37 38 39 40 36 H 0.000000 37 H 2.782444 0.000000 38 H 3.757918 2.406088 0.000000 39 H 3.491694 3.890110 3.045302 0.000000 40 H 9.767316 9.406988 7.017781 7.245787 0.000000 41 H 8.819570 8.901533 6.582797 6.593562 1.744944 42 H 2.475919 2.294830 4.048182 3.685236 10.518328 43 H 5.128612 3.723698 2.283976 2.807159 6.614758 44 H 9.054288 8.686951 9.051818 11.395581 13.412175 45 H 6.318558 5.624799 6.567784 8.836900 12.290439 46 H 5.476510 6.981066 6.348747 6.921495 9.091453 47 H 6.547150 7.268006 8.524208 9.826444 14.202799 41 42 43 44 45 41 H 0.000000 42 H 9.918352 0.000000 43 H 6.586179 4.550649 0.000000 44 H 12.606373 10.394737 11.257557 0.000000 45 H 11.563236 7.242074 8.680562 3.373353 0.000000 46 H 7.619383 7.867859 8.280353 7.305300 6.694353 47 H 13.114903 7.970376 10.641614 4.843246 3.667600 46 47 46 H 0.000000 47 H 6.443986 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.228517 -0.062624 2.036738 2 6 0 -3.703226 -0.946885 -1.408013 3 6 0 0.153313 0.941743 -0.402121 4 6 0 -5.203303 -1.456262 0.003211 5 6 0 -6.203385 -2.023327 0.821397 6 6 0 -4.808666 -0.154739 0.326162 7 6 0 -0.862246 1.929862 -0.954417 8 6 0 -1.453482 2.872712 0.118639 9 6 0 -2.675506 2.072037 0.586962 10 6 0 -3.149731 1.456334 -0.751874 11 7 0 -6.692410 -3.265278 0.605193 12 7 0 -6.702072 -1.298749 1.842454 13 7 0 -5.291700 0.590397 1.337915 14 7 0 -4.498917 -1.938771 -1.083716 15 7 0 -3.828796 0.164243 -0.590571 16 8 0 -1.915552 4.080083 -0.457089 17 8 0 -3.614843 2.855097 1.249148 18 8 0 6.510362 -1.741383 2.066214 19 8 0 4.879866 0.082459 2.602832 20 8 0 1.343079 -1.925858 -2.686750 21 8 0 5.090278 0.753087 -1.503081 22 8 0 6.778263 0.504856 0.790437 23 8 0 1.291166 -1.897734 -0.053537 24 8 0 3.310161 1.056062 0.430152 25 8 0 -1.989533 1.240821 -1.532393 26 8 0 0.671350 0.181659 -1.531092 27 8 0 4.788368 -1.028834 0.308263 28 8 0 3.083633 -0.659620 -1.546652 29 15 0 5.844760 -0.442087 1.441763 30 15 0 1.519090 -1.146432 -1.301237 31 15 0 4.004327 0.143595 -0.519743 32 1 0 -6.660464 0.481247 2.873574 33 1 0 -2.990541 -0.948983 -2.219531 34 1 0 0.987006 1.466006 0.073820 35 1 0 -0.297176 0.248174 0.312336 36 1 0 -0.390079 2.507344 -1.757322 37 1 0 -0.754063 3.061108 0.945058 38 1 0 -2.307327 1.243860 1.217526 39 1 0 -3.827874 2.152927 -1.259447 40 1 0 -7.326416 -3.660597 1.283105 41 1 0 -6.253370 -3.863378 -0.077880 42 1 0 -1.143536 4.614729 -0.698358 43 1 0 -4.343562 2.239503 1.498580 44 1 0 5.931011 -2.202193 2.697362 45 1 0 4.155933 0.624035 2.206401 46 1 0 0.871948 -2.763581 -2.542689 47 1 0 5.918850 0.932115 -0.994927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2305828 0.0498898 0.0476711 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3997.4023744024 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67113402 A.U. after 12 cycles Convg = 0.6024D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001251005 RMS 0.000194136 Step number 45 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.52D+00 RLast= 1.40D-01 DXMaxT set to 4.23D-01 Eigenvalues --- 0.00055 0.00204 0.00371 0.00447 0.00562 Eigenvalues --- 0.00673 0.00900 0.01209 0.01323 0.01907 Eigenvalues --- 0.01987 0.02119 0.02190 0.02245 0.02339 Eigenvalues --- 0.02390 0.02700 0.02870 0.03002 0.03140 Eigenvalues --- 0.03334 0.03753 0.04141 0.04306 0.04634 Eigenvalues --- 0.04725 0.04983 0.05197 0.05293 0.05454 Eigenvalues --- 0.05469 0.05624 0.05683 0.05841 0.06007 Eigenvalues --- 0.06206 0.06233 0.06413 0.06668 0.07382 Eigenvalues --- 0.07732 0.09364 0.10343 0.11866 0.12838 Eigenvalues --- 0.13551 0.13739 0.14312 0.14834 0.15081 Eigenvalues --- 0.15374 0.15616 0.15837 0.15960 0.16000 Eigenvalues --- 0.16004 0.16006 0.16046 0.16098 0.16287 Eigenvalues --- 0.16382 0.16514 0.16760 0.17229 0.17578 Eigenvalues --- 0.18459 0.18891 0.19574 0.20340 0.21076 Eigenvalues --- 0.21899 0.22179 0.22485 0.23313 0.23573 Eigenvalues --- 0.23711 0.24446 0.24682 0.25010 0.25113 Eigenvalues --- 0.25618 0.25969 0.26334 0.27337 0.28447 Eigenvalues --- 0.29235 0.30845 0.32871 0.33914 0.34087 Eigenvalues --- 0.34181 0.34261 0.34284 0.34793 0.37957 Eigenvalues --- 0.39241 0.39805 0.40050 0.41242 0.43223 Eigenvalues --- 0.43739 0.43998 0.44349 0.44773 0.48972 Eigenvalues --- 0.49944 0.50720 0.51128 0.51251 0.51730 Eigenvalues --- 0.52621 0.53349 0.54710 0.55283 0.56459 Eigenvalues --- 0.61321 0.62144 0.62929 0.64680 0.71146 Eigenvalues --- 0.72753 0.76834 0.78248 0.78549 0.84623 Eigenvalues --- 0.92437 0.94808 0.96447 0.98224 0.98486 Eigenvalues --- 0.99285 0.99749 1.00093 1.00831 1.01754 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.476 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.12762 0.56884 -1.05915 0.52415 -0.00649 DIIS coeff's: -0.47725 0.56525 -0.54269 0.79610 0.11913 DIIS coeff's: -0.62875 -0.40084 0.67053 -0.06765 -0.44757 DIIS coeff's: 0.32337 -0.02811 0.02375 -0.03696 -0.02327 Cosine: 0.619 > 0.500 Length: 1.224 GDIIS step was calculated using 20 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.02381550 RMS(Int)= 0.00010227 Iteration 2 RMS(Cart)= 0.00026054 RMS(Int)= 0.00001386 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001386 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52828 -0.00006 -0.00005 0.00008 0.00003 2.52831 R2 2.52999 -0.00008 -0.00018 0.00008 -0.00010 2.52989 R3 2.05509 0.00001 0.00007 -0.00002 0.00006 2.05514 R4 2.47989 -0.00005 0.00012 -0.00002 0.00010 2.47999 R5 2.61752 -0.00010 -0.00032 0.00008 -0.00024 2.61728 R6 2.04098 -0.00002 0.00005 -0.00005 -0.00000 2.04098 R7 2.87386 -0.00004 -0.00006 -0.00013 -0.00019 2.87366 R8 2.75191 -0.00035 -0.00047 -0.00044 -0.00090 2.75101 R9 2.06700 -0.00011 -0.00023 0.00012 -0.00012 2.06688 R10 2.06528 0.00015 -0.00006 0.00016 0.00009 2.06537 R11 2.66656 -0.00001 0.00004 0.00004 0.00008 2.66664 R12 2.64156 0.00009 0.00006 -0.00000 0.00006 2.64162 R13 2.61192 -0.00004 -0.00012 -0.00002 -0.00015 2.61177 R14 2.55521 0.00002 -0.00010 0.00006 -0.00003 2.55518 R15 2.54676 -0.00004 0.00002 -0.00003 -0.00001 2.54674 R16 2.54391 -0.00032 -0.00009 -0.00001 -0.00010 2.54381 R17 2.60638 -0.00002 -0.00007 0.00007 0.00001 2.60639 R18 2.92143 -0.00028 0.00045 -0.00047 -0.00001 2.92142 R19 2.72515 -0.00025 -0.00009 -0.00010 -0.00018 2.72496 R20 2.07103 -0.00006 0.00006 -0.00002 0.00004 2.07107 R21 2.89920 0.00050 0.00001 0.00052 0.00051 2.89971 R22 2.67429 0.00013 -0.00012 0.00006 -0.00006 2.67423 R23 2.07668 0.00001 -0.00010 0.00007 -0.00002 2.07665 R24 2.92539 0.00019 -0.00075 0.00009 -0.00066 2.92473 R25 2.62803 0.00041 0.00023 -0.00010 0.00013 2.62816 R26 2.08645 0.00006 0.00013 -0.00012 0.00000 2.08646 R27 2.77516 -0.00001 -0.00006 -0.00006 -0.00011 2.77505 R28 2.67362 -0.00001 0.00001 0.00023 0.00026 2.67388 R29 2.07246 -0.00002 0.00005 0.00001 0.00006 2.07252 R30 1.90648 0.00004 0.00007 -0.00001 0.00005 1.90653 R31 1.90579 0.00003 0.00006 -0.00000 0.00006 1.90584 R32 1.83222 -0.00001 -0.00013 0.00005 -0.00008 1.83215 R33 1.86328 0.00009 0.00005 -0.00012 -0.00007 1.86321 R34 3.00052 0.00027 -0.00042 0.00016 -0.00026 3.00026 R35 1.83833 0.00007 -0.00019 0.00010 -0.00010 1.83823 R36 3.02016 -0.00012 0.00005 -0.00023 -0.00018 3.01998 R37 1.86552 0.00026 0.00068 -0.00005 0.00062 1.86614 R38 3.02246 0.00022 0.00042 0.00005 0.00047 3.02293 R39 1.83654 0.00002 -0.00001 -0.00005 -0.00006 1.83648 R40 2.99849 0.00007 -0.00051 0.00004 -0.00046 2.99803 R41 1.86768 0.00004 0.00078 -0.00030 0.00048 1.86816 R42 2.79804 0.00009 0.00022 -0.00003 0.00019 2.79823 R43 2.78576 0.00001 0.00001 0.00008 0.00008 2.78585 R44 2.81357 0.00001 0.00028 -0.00017 0.00011 2.81369 R45 3.00895 -0.00012 -0.00025 -0.00042 -0.00067 3.00828 R46 3.13094 -0.00000 -0.00062 -0.00042 -0.00104 3.12990 R47 3.09067 0.00062 -0.00016 0.00036 0.00020 3.09087 R48 3.13091 0.00033 0.00034 0.00016 0.00050 3.13141 R49 3.01610 -0.00027 0.00166 -0.00069 0.00097 3.01707 A1 2.24277 -0.00000 0.00028 -0.00025 0.00003 2.24279 A2 2.01886 0.00002 -0.00006 0.00004 -0.00002 2.01884 A3 2.02156 -0.00002 -0.00022 0.00021 -0.00001 2.02155 A4 1.98834 0.00010 -0.00001 0.00004 0.00004 1.98838 A5 2.19483 0.00007 0.00001 -0.00003 -0.00002 2.19481 A6 2.09996 -0.00016 0.00000 -0.00001 -0.00001 2.09994 A7 1.87040 0.00029 0.00038 0.00071 0.00109 1.87148 A8 1.93433 0.00011 0.00105 -0.00049 0.00056 1.93490 A9 1.95464 -0.00011 0.00030 -0.00019 0.00010 1.95475 A10 1.89269 -0.00017 -0.00182 0.00052 -0.00129 1.89140 A11 1.89885 -0.00014 0.00080 -0.00039 0.00040 1.89925 A12 1.91123 0.00002 -0.00075 -0.00012 -0.00087 1.91035 A13 2.02673 0.00001 0.00016 -0.00020 -0.00004 2.02669 A14 2.31430 0.00003 -0.00018 0.00019 0.00000 2.31430 A15 1.94212 -0.00004 0.00002 0.00002 0.00004 1.94215 A16 2.13261 0.00007 0.00004 -0.00010 -0.00006 2.13255 A17 2.07772 0.00000 -0.00001 0.00005 0.00004 2.07776 A18 2.07275 -0.00007 -0.00002 0.00004 0.00002 2.07277 A19 2.19903 -0.00008 -0.00023 0.00019 -0.00004 2.19898 A20 1.83625 0.00002 -0.00009 0.00002 -0.00007 1.83618 A21 2.24779 0.00007 0.00032 -0.00020 0.00011 2.24790 A22 1.98186 0.00003 0.00013 -0.00083 -0.00072 1.98114 A23 1.93597 -0.00011 0.00014 -0.00031 -0.00019 1.93578 A24 1.89729 0.00002 0.00036 0.00004 0.00041 1.89771 A25 1.84486 0.00009 -0.00032 0.00053 0.00026 1.84512 A26 1.93042 -0.00001 -0.00032 0.00033 0.00000 1.93042 A27 1.87018 -0.00003 -0.00001 0.00030 0.00028 1.87046 A28 1.77033 0.00003 -0.00023 0.00025 0.00006 1.77039 A29 1.94209 0.00008 0.00006 0.00017 0.00023 1.94232 A30 1.96398 -0.00002 -0.00029 0.00013 -0.00017 1.96381 A31 1.88532 0.00002 0.00038 -0.00037 0.00001 1.88533 A32 1.94643 -0.00006 0.00011 -0.00018 -0.00009 1.94634 A33 1.94710 -0.00004 -0.00002 -0.00001 -0.00003 1.94708 A34 1.75949 -0.00024 -0.00064 -0.00006 -0.00067 1.75882 A35 1.97088 -0.00004 -0.00045 -0.00004 -0.00050 1.97038 A36 1.87568 -0.00006 0.00008 -0.00001 0.00006 1.87575 A37 2.01400 0.00027 0.00007 0.00056 0.00060 2.01460 A38 1.87313 0.00001 0.00029 -0.00026 0.00002 1.87315 A39 1.95590 0.00002 0.00057 -0.00020 0.00037 1.95627 A40 1.97860 0.00057 0.00120 -0.00008 0.00109 1.97969 A41 1.86136 0.00001 -0.00049 -0.00022 -0.00066 1.86071 A42 1.91460 -0.00009 -0.00005 -0.00010 -0.00015 1.91444 A43 1.88153 -0.00053 -0.00101 0.00010 -0.00092 1.88061 A44 1.90049 -0.00003 -0.00015 0.00031 0.00017 1.90067 A45 1.92676 0.00006 0.00048 -0.00002 0.00044 1.92721 A46 2.07116 0.00000 0.00011 0.00003 0.00013 2.07129 A47 2.08930 0.00003 0.00013 -0.00005 0.00007 2.08936 A48 2.09015 -0.00003 0.00020 -0.00013 0.00006 2.09021 A49 2.06666 -0.00005 -0.00024 0.00017 -0.00007 2.06659 A50 1.95346 0.00013 0.00004 0.00004 0.00008 1.95354 A51 1.81262 -0.00002 -0.00003 -0.00001 -0.00005 1.81258 A52 1.84537 -0.00005 0.00013 -0.00007 0.00003 1.84541 A53 2.21311 -0.00067 -0.00096 -0.00005 -0.00107 2.21204 A54 2.22057 0.00071 0.00083 -0.00005 0.00072 2.22128 A55 1.88779 0.00000 0.00044 -0.00026 0.00018 1.88796 A56 1.84222 0.00073 0.00020 0.00023 0.00043 1.84265 A57 1.97483 -0.00022 0.00090 -0.00097 -0.00007 1.97475 A58 1.90822 0.00014 -0.00009 0.00056 0.00046 1.90868 A59 1.92304 -0.00004 0.00005 -0.00051 -0.00046 1.92258 A60 1.90150 -0.00014 -0.00071 0.00045 -0.00026 1.90124 A61 1.92531 0.00007 -0.00016 -0.00000 -0.00004 1.92527 A62 2.10927 -0.00052 0.00210 -0.00065 0.00145 2.11073 A63 1.98029 0.00125 0.00096 -0.00000 0.00096 1.98125 A64 2.21092 0.00009 -0.00289 0.00024 -0.00265 2.20827 A65 1.80899 -0.00018 -0.00045 0.00002 -0.00043 1.80856 A66 2.01755 0.00016 -0.00003 0.00052 0.00049 2.01805 A67 1.81991 -0.00030 -0.00025 -0.00013 -0.00038 1.81953 A68 2.08323 -0.00010 0.00018 -0.00055 -0.00038 2.08286 A69 1.80113 0.00043 0.00046 0.00047 0.00093 1.80207 A70 1.90448 -0.00001 0.00007 -0.00027 -0.00020 1.90428 A71 2.05761 0.00006 -0.00093 0.00005 -0.00089 2.05672 A72 1.79551 0.00006 0.00024 0.00011 0.00036 1.79587 A73 1.68987 0.00015 0.00035 0.00022 0.00057 1.69043 A74 2.05438 -0.00020 0.00059 0.00007 0.00065 2.05503 A75 2.00548 -0.00024 0.00023 -0.00050 -0.00027 2.00521 A76 1.80935 0.00028 -0.00049 0.00011 -0.00038 1.80897 A77 2.07038 -0.00015 0.00022 -0.00016 0.00004 2.07042 A78 1.83487 -0.00012 -0.00058 0.00027 -0.00032 1.83455 A79 1.76132 0.00066 0.00076 0.00044 0.00120 1.76251 A80 1.91754 0.00023 0.00053 -0.00044 0.00008 1.91763 A81 2.03752 -0.00018 0.00005 0.00028 0.00033 2.03784 A82 1.81472 -0.00049 -0.00120 -0.00036 -0.00156 1.81316 D1 -0.00056 -0.00004 -0.00065 0.00023 -0.00042 -0.00098 D2 -3.13969 -0.00002 -0.00011 -0.00034 -0.00046 -3.14015 D3 -0.00114 0.00003 0.00061 -0.00027 0.00034 -0.00080 D4 3.13798 0.00001 0.00007 0.00030 0.00037 3.13836 D5 0.01022 0.00005 0.00085 -0.00066 0.00019 0.01041 D6 3.13987 -0.00001 0.00055 -0.00012 0.00043 3.14030 D7 -0.01288 -0.00004 -0.00060 0.00025 -0.00035 -0.01323 D8 -3.06206 -0.00003 0.00095 0.00214 0.00310 -3.05896 D9 3.13994 0.00002 -0.00031 -0.00026 -0.00057 3.13937 D10 0.09075 0.00003 0.00124 0.00163 0.00288 0.09363 D11 -3.08688 -0.00005 -0.00462 0.00010 -0.00450 -3.09137 D12 1.12174 -0.00011 -0.00439 0.00020 -0.00420 1.11754 D13 -0.93023 -0.00002 -0.00467 -0.00001 -0.00468 -0.93491 D14 -1.02476 -0.00002 -0.00600 0.00089 -0.00509 -1.02986 D15 -3.09933 -0.00007 -0.00577 0.00099 -0.00480 -3.10413 D16 1.13188 0.00001 -0.00605 0.00078 -0.00528 1.12661 D17 1.11520 0.00000 -0.00600 0.00025 -0.00573 1.10946 D18 -0.95937 -0.00005 -0.00577 0.00035 -0.00544 -0.96481 D19 -3.01134 0.00003 -0.00605 0.00013 -0.00592 -3.01726 D20 -2.91107 0.00014 0.03521 0.00690 0.04211 -2.86896 D21 1.28311 -0.00006 0.03475 0.00679 0.04154 1.32465 D22 -0.79440 0.00009 0.03624 0.00686 0.04310 -0.75130 D23 3.12125 0.00003 0.00089 -0.00036 0.00054 3.12179 D24 -0.00488 0.00004 0.00019 0.00031 0.00049 -0.00439 D25 -0.03099 0.00002 -0.00054 0.00100 0.00046 -0.03053 D26 3.12606 0.00003 -0.00125 0.00167 0.00042 3.12648 D27 0.00333 -0.00005 -0.00021 -0.00039 -0.00061 0.00272 D28 3.12938 0.00002 -0.00067 0.00038 -0.00030 3.12908 D29 -3.12985 -0.00005 0.00092 -0.00147 -0.00055 -3.13040 D30 -0.00380 0.00002 0.00046 -0.00070 -0.00024 -0.00404 D31 -3.13504 -0.00004 0.00059 -0.00048 0.00011 -3.13494 D32 -0.00371 -0.00005 -0.00079 0.00083 0.00004 -0.00368 D33 3.01836 -0.00001 0.00036 -0.00009 0.00028 3.01864 D34 0.14873 0.00001 -0.00129 0.00053 -0.00076 0.14798 D35 -0.13864 -0.00002 0.00107 -0.00075 0.00032 -0.13832 D36 -3.00827 0.00000 -0.00058 -0.00013 -0.00072 -3.00899 D37 0.00370 0.00000 0.00019 -0.00023 -0.00005 0.00365 D38 -3.12297 0.00001 -0.00049 0.00041 -0.00008 -3.12306 D39 -0.00040 0.00002 -0.00015 0.00036 0.00021 -0.00019 D40 -3.12275 -0.00006 0.00042 -0.00060 -0.00017 -3.12292 D41 0.00937 0.00001 0.00006 0.00028 0.00033 0.00971 D42 3.05804 -0.00010 -0.00165 -0.00162 -0.00327 3.05477 D43 3.13483 0.00008 -0.00042 0.00108 0.00065 3.13548 D44 -0.09969 -0.00003 -0.00213 -0.00082 -0.00295 -0.10264 D45 -1.57386 0.00013 -0.00070 -0.00148 -0.00217 -1.57603 D46 2.70789 0.00006 -0.00104 -0.00126 -0.00230 2.70559 D47 0.50798 0.00006 -0.00084 -0.00148 -0.00232 0.50566 D48 0.55225 0.00008 -0.00067 -0.00200 -0.00267 0.54958 D49 -1.44918 0.00001 -0.00102 -0.00178 -0.00280 -1.45198 D50 2.63409 0.00001 -0.00081 -0.00200 -0.00281 2.63128 D51 2.57086 0.00009 -0.00102 -0.00119 -0.00220 2.56867 D52 0.56944 0.00002 -0.00137 -0.00097 -0.00233 0.56711 D53 -1.63048 0.00002 -0.00116 -0.00119 -0.00234 -1.63282 D54 1.94754 -0.00001 0.00309 0.00188 0.00496 1.95250 D55 -0.20785 -0.00004 0.00306 0.00273 0.00579 -0.20206 D56 -2.26720 -0.00006 0.00359 0.00194 0.00552 -2.26168 D57 -0.65607 -0.00002 -0.00176 0.00065 -0.00113 -0.65719 D58 -2.81496 -0.00016 -0.00120 0.00004 -0.00117 -2.81613 D59 1.30223 -0.00013 -0.00169 0.00033 -0.00136 1.30087 D60 1.38716 0.00010 -0.00164 0.00081 -0.00084 1.38632 D61 -0.77174 -0.00005 -0.00108 0.00020 -0.00088 -0.77262 D62 -2.93773 -0.00002 -0.00157 0.00050 -0.00107 -2.93880 D63 -2.75039 0.00002 -0.00134 0.00043 -0.00092 -2.75130 D64 1.37390 -0.00013 -0.00078 -0.00018 -0.00096 1.37294 D65 -0.79209 -0.00009 -0.00127 0.00011 -0.00115 -0.79324 D66 -1.27981 0.00005 -0.00362 0.00162 -0.00198 -1.28179 D67 3.07464 -0.00003 -0.00359 0.00144 -0.00217 3.07247 D68 0.92940 0.00006 -0.00397 0.00192 -0.00205 0.92735 D69 2.63086 -0.00034 0.00276 0.00085 0.00361 2.63448 D70 0.56302 -0.00001 0.00363 0.00091 0.00455 0.56757 D71 -1.52378 -0.00005 0.00337 0.00112 0.00448 -1.51930 D72 -1.52340 -0.00041 0.00180 0.00105 0.00286 -1.52054 D73 2.69194 -0.00009 0.00267 0.00112 0.00380 2.69574 D74 0.60514 -0.00012 0.00242 0.00132 0.00373 0.60887 D75 0.67061 -0.00018 0.00284 0.00098 0.00381 0.67442 D76 -1.39724 0.00015 0.00371 0.00104 0.00475 -1.39249 D77 2.79915 0.00011 0.00345 0.00124 0.00468 2.80383 D78 -3.14158 0.00001 0.00121 -0.00137 -0.00014 3.14146 D79 1.13053 0.00018 0.00234 -0.00165 0.00068 1.13121 D80 -1.02030 -0.00007 0.00142 -0.00157 -0.00014 -1.02045 D81 -2.44562 0.00012 -0.00522 -0.00024 -0.00547 -2.45109 D82 0.80776 0.00020 -0.00326 0.00205 -0.00123 0.80653 D83 -0.38946 0.00012 -0.00578 -0.00049 -0.00624 -0.39571 D84 2.86391 0.00020 -0.00382 0.00180 -0.00200 2.86191 D85 1.70118 -0.00013 -0.00587 -0.00028 -0.00615 1.69504 D86 -1.32863 -0.00005 -0.00391 0.00201 -0.00190 -1.33053 D87 -0.22636 -0.00007 -0.00420 -0.00241 -0.00664 -0.23300 D88 -2.35670 -0.00046 -0.00479 -0.00225 -0.00705 -2.36376 D89 1.85254 -0.00013 -0.00429 -0.00267 -0.00696 1.84558 D90 0.53607 0.00032 -0.00009 0.00322 0.00313 0.53921 D91 2.84889 0.00015 -0.00026 0.00289 0.00263 2.85151 D92 -1.34381 0.00002 -0.00035 0.00275 0.00240 -1.34141 D93 -2.71859 -0.00011 -0.00202 -0.00134 -0.00335 -2.72195 D94 1.29053 -0.00008 -0.00169 -0.00164 -0.00334 1.28720 D95 -0.82467 -0.00035 -0.00228 -0.00132 -0.00360 -0.82827 D96 0.26264 -0.00012 -0.01623 -0.00534 -0.02157 0.24107 D97 -2.02980 0.00005 -0.01652 -0.00558 -0.02210 -2.05190 D98 2.40767 -0.00029 -0.01616 -0.00577 -0.02193 2.38574 D99 1.32288 0.00001 -0.00091 0.00244 0.00153 1.32441 D100 -0.82864 -0.00009 -0.00125 0.00292 0.00166 -0.82698 D101 -2.71142 0.00024 -0.00007 0.00308 0.00302 -2.70840 D102 2.74675 -0.00021 -0.01366 -0.00337 -0.01703 2.72972 D103 0.45238 -0.00019 -0.01305 -0.00360 -0.01664 0.43574 D104 -1.78364 0.00004 -0.01335 -0.00307 -0.01643 -1.80007 D105 -3.10785 0.00001 0.00097 -0.00099 -0.00002 -3.10787 D106 1.28964 0.00016 0.00137 -0.00112 0.00025 1.28989 D107 -0.94265 0.00001 0.00083 -0.00059 0.00024 -0.94241 D108 1.28182 -0.00021 0.00044 -0.00142 -0.00097 1.28086 D109 -0.96458 -0.00010 0.00029 -0.00113 -0.00085 -0.96543 D110 3.12544 0.00030 0.00067 -0.00099 -0.00032 3.12512 D111 -3.08647 0.00011 -0.01609 -0.00397 -0.02008 -3.10655 D112 -0.90307 0.00016 -0.01692 -0.00400 -0.02091 -0.92398 D113 1.36284 -0.00005 -0.01638 -0.00417 -0.02055 1.34230 D114 -2.78451 -0.00008 0.01736 0.00329 0.02066 -2.76385 D115 -0.51466 0.00015 0.01828 0.00364 0.02192 -0.49275 D116 1.60011 -0.00003 0.01810 0.00297 0.02106 1.62118 Item Value Threshold Converged? Maximum Force 0.001251 0.002500 YES RMS Force 0.000194 0.001667 YES Maximum Displacement 0.091853 0.010000 NO RMS Displacement 0.023796 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361706 0.000000 3 C 6.911821 4.421821 0.000000 4 C 2.669920 2.121554 5.894072 0.000000 5 C 2.306913 3.518485 7.131474 1.411127 0.000000 6 C 2.224950 2.203759 5.141141 1.397886 2.383756 7 C 6.460914 4.071988 1.520677 5.591868 6.882006 8 C 5.926035 4.690417 2.564774 5.731110 6.860659 9 C 4.392781 3.763046 3.203815 4.381670 5.412953 10 C 4.423783 2.551074 3.363502 3.642843 4.889789 11 N 3.538544 4.285184 8.110995 2.419147 1.352141 12 N 1.337924 4.436477 7.562650 2.377860 1.347679 13 N 1.338759 3.525033 5.731842 2.444964 2.815871 14 N 4.030885 1.312353 5.527377 1.382088 2.557667 15 N 3.565510 1.385002 4.068602 2.206301 3.523898 16 O 6.479183 5.417907 3.758432 6.454363 7.567001 17 O 3.996213 4.639197 4.537634 4.761041 5.539880 18 O 12.816367 10.791661 7.333221 11.861488 12.735490 19 O 11.106456 9.515017 5.668298 10.505437 11.397102 20 O 9.066824 5.243941 3.851574 7.038450 8.267530 21 O 11.874613 8.937237 5.056100 10.612613 11.834604 22 O 13.062756 10.788120 6.741588 12.142379 13.197781 23 O 7.955616 5.204740 3.076981 6.446164 7.481639 24 O 9.727105 7.506684 3.258365 8.869600 9.988510 25 O 5.692312 2.780597 2.440727 4.466791 5.825927 26 O 7.772868 4.526023 1.455772 6.293984 7.598390 27 O 11.165837 8.639122 5.091884 9.973017 11.011378 28 O 9.972511 6.769658 3.539196 8.437879 9.646964 29 P 12.070990 9.955741 6.141830 11.159276 12.134676 30 P 8.468738 5.190990 2.652577 6.815618 8.016742 31 P 10.531624 7.814097 3.933883 9.335261 10.493164 32 H 1.087535 5.395922 7.579208 3.757181 3.270043 33 H 5.420789 1.080040 4.106012 3.177075 4.552332 34 H 7.643358 5.491215 1.093745 6.860280 8.042779 35 H 6.193680 4.018316 1.092948 5.221097 6.365936 36 H 7.422653 4.799604 2.141014 6.479933 7.809657 37 H 6.399732 5.508360 2.668471 6.415052 7.459487 38 H 4.217561 3.697745 2.962024 4.147621 5.106654 39 H 4.643648 3.102943 4.248514 4.062951 5.235974 40 H 3.836623 5.266329 8.955529 3.317440 2.038472 41 H 4.349505 4.096077 8.029432 2.627408 2.048701 42 H 7.430585 6.163418 3.905672 7.337016 8.483959 43 H 3.024226 4.360393 5.053217 4.079034 4.700597 44 H 12.326567 10.519850 7.277690 11.441116 12.234308 45 H 10.397805 8.782279 4.789349 9.823635 10.764961 46 H 8.813660 4.993588 4.341571 6.653936 7.806614 47 H 12.547081 9.793440 5.789448 11.397051 12.583484 6 7 8 9 10 6 C 0.000000 7 C 4.645672 0.000000 8 C 4.525487 1.545948 0.000000 9 C 3.096004 2.384370 1.534463 0.000000 10 C 2.551832 2.344747 2.374401 1.547703 0.000000 11 N 3.647169 7.967525 8.087884 6.682749 6.056852 12 N 2.682012 7.238595 6.925156 5.401507 5.190986 13 N 1.346125 5.165825 4.630037 3.099900 3.116288 14 N 2.294868 5.315432 5.822796 4.714209 3.667864 15 N 1.379243 3.473383 3.672537 2.521739 1.468492 16 O 5.187301 2.445614 1.415141 2.387634 2.913192 17 O 3.367015 3.645608 2.439111 1.390761 2.485574 18 O 11.533583 8.787073 9.429146 10.056510 10.552229 19 O 9.940187 7.017786 7.376991 8.075818 8.810352 20 O 7.024749 4.753768 6.208229 6.516590 5.908057 21 O 10.093775 6.108278 7.094135 8.159851 8.307071 22 O 11.599429 7.980773 8.618816 9.594565 10.093902 23 O 6.294076 4.468766 5.490563 5.611772 5.563619 24 O 8.197846 4.495040 5.132187 6.081494 6.580439 25 O 3.653055 1.441987 2.382656 2.376875 1.414955 26 O 5.798339 2.396469 3.804965 4.387607 4.102635 27 O 9.612149 6.518116 7.385704 8.089685 8.380530 28 O 8.105243 4.775887 6.009791 6.726079 6.627708 29 P 10.695012 7.521919 8.148349 8.929902 9.448747 30 P 6.571787 3.900914 5.192573 5.594859 5.347173 31 P 8.841096 5.218198 6.160048 7.046667 7.276426 32 H 3.212916 7.099126 6.359284 4.863309 5.141039 33 H 3.227464 3.800582 4.738306 4.136548 2.820964 34 H 6.034017 2.166409 2.819076 3.752161 4.221982 35 H 4.541697 2.179940 2.871196 3.009491 3.280779 36 H 5.563726 1.095961 2.187144 3.302510 3.117793 37 H 5.214738 2.213326 1.098918 2.190700 3.345229 38 H 3.005213 2.696995 2.142657 1.104105 2.152232 39 H 2.968078 2.986786 2.834805 2.177614 1.096732 40 H 4.421180 8.838880 8.865680 7.417818 6.911733 41 H 4.000553 7.966852 8.277485 6.965186 6.195414 42 H 6.101536 2.712910 1.948953 3.235054 3.741604 43 H 2.706482 4.270711 3.264815 1.908602 2.666196 44 H 11.155905 8.762593 9.342301 9.836239 10.370263 45 H 9.183300 6.088596 6.418873 7.178148 7.929289 46 H 6.821449 5.237023 6.637518 6.733047 6.056425 47 H 10.849932 6.869928 7.732449 8.824034 9.090827 11 12 13 14 15 11 N 0.000000 12 N 2.323383 0.000000 13 N 4.167065 2.410910 0.000000 14 N 3.069673 3.718309 3.590110 0.000000 15 N 4.625078 4.039316 2.457819 2.261584 0.000000 16 O 8.825164 7.558058 5.176413 6.578407 4.359134 17 O 6.881506 5.210180 2.819589 5.404464 3.266368 18 O 13.321616 13.181493 12.026376 11.417942 10.822641 19 O 12.182739 11.666310 10.249450 10.257722 9.264907 20 O 8.729805 9.200750 8.110293 6.002029 5.910568 21 O 12.594288 12.407859 10.756681 9.942362 8.974037 22 O 13.954961 13.617492 12.071756 11.663616 10.689913 23 O 8.062112 8.172486 7.113916 5.820717 5.488743 24 O 10.874880 10.366559 8.654613 8.480342 7.256686 25 O 6.853933 6.327678 4.423137 4.074173 2.329283 26 O 8.413068 8.245856 6.630278 5.613728 4.599792 27 O 11.657210 11.561015 10.239220 9.402411 8.726525 28 O 10.304104 10.345621 8.927885 7.671344 7.009258 29 P 12.839680 12.552605 11.167214 10.723586 9.887532 30 P 8.651276 8.764086 7.472981 6.035294 5.517154 31 P 11.249743 11.034168 9.476966 8.745634 7.819361 32 H 4.379853 2.057527 2.059991 5.117463 4.485451 33 H 5.200727 5.513385 4.507726 2.131926 2.143578 34 H 9.052905 8.374217 6.472902 6.575079 5.041436 35 H 7.322776 6.777874 5.117034 4.960293 3.658446 36 H 8.868487 8.203892 6.105984 6.092523 4.321480 37 H 8.689886 7.433807 5.183124 6.573540 4.496696 38 H 6.326680 5.121319 3.059952 4.503754 2.600235 39 H 6.405496 5.460274 3.369694 4.147563 2.098254 40 H 1.008892 2.506307 4.713226 4.069542 5.511260 41 H 1.008528 3.235244 4.771255 2.791641 4.728879 42 H 9.725548 8.504323 6.127521 7.372829 5.198863 43 H 6.051949 4.266873 1.909428 4.914769 2.989499 44 H 12.787978 12.649649 11.614184 11.060739 10.543066 45 H 11.615049 11.018011 9.480103 9.593244 8.466414 46 H 8.144199 8.813191 7.964996 5.563416 5.818956 47 H 13.355050 13.106606 11.448210 10.780427 9.775841 16 17 18 19 20 16 O 0.000000 17 O 2.701849 0.000000 18 O 10.580696 11.153271 0.000000 19 O 8.492277 9.048491 2.503963 0.000000 20 O 7.174967 7.902623 7.040839 6.682355 0.000000 21 O 7.869045 9.385471 4.579573 4.165950 4.755866 22 O 9.525516 10.681495 2.597478 2.658112 6.903139 23 O 6.782296 6.916063 5.658844 4.901132 2.633425 24 O 6.139165 7.215257 4.555427 2.854799 4.734778 25 O 3.039005 3.603953 9.695271 8.100598 4.703957 26 O 4.801433 5.765089 7.120083 5.893090 2.495950 27 O 8.496977 9.310303 2.560986 2.551586 4.666371 28 O 7.008305 8.071637 5.093270 4.583449 2.436709 29 P 9.217350 10.029192 1.587672 1.598107 6.297765 30 P 6.310301 6.972051 6.061178 5.302264 1.599665 31 P 7.146661 8.289444 4.064368 3.245363 4.008926 32 H 6.823502 4.189912 13.350388 11.534768 9.990501 33 H 5.434535 5.185527 10.431790 9.275815 4.415262 34 H 3.941904 4.952332 6.714011 4.862910 4.399187 35 H 4.227593 4.320683 7.288976 5.643528 4.040767 36 H 2.547371 4.422227 8.990138 7.284961 4.846429 37 H 2.086421 2.883590 8.808966 6.615455 6.510458 38 H 3.317213 2.075573 9.337925 7.407065 6.183137 39 H 2.826173 2.614996 11.534947 9.753003 6.698639 40 H 9.602815 7.499882 13.939091 12.805070 9.635657 41 H 9.057693 7.339857 13.065301 12.082682 8.205509 42 H 0.969530 3.604429 10.371887 8.274869 7.272454 43 H 3.620479 0.985967 11.567637 9.538314 8.161416 44 H 10.563432 10.898444 0.972751 2.516698 7.096061 45 H 7.512633 8.154786 3.340936 0.987519 6.201744 46 H 7.662916 8.094661 7.366521 7.122828 0.971821 47 H 8.505536 9.999664 4.105531 3.839087 5.656282 21 22 23 24 25 21 O 0.000000 22 O 2.857932 0.000000 23 O 4.858877 6.064132 0.000000 24 O 2.645242 3.531734 3.608692 0.000000 25 O 7.097547 9.099735 4.735453 5.652491 0.000000 26 O 4.436557 6.526208 2.625359 3.380740 2.862038 27 O 2.558355 2.557640 3.640615 2.558869 7.377508 28 O 2.455859 4.524099 2.641109 2.628045 5.416344 29 P 3.266038 1.480760 5.027540 3.114740 8.544798 30 P 4.046969 5.899069 1.474207 3.317308 4.225474 31 P 1.586489 3.089386 3.432905 1.488938 6.175379 32 H 12.533047 13.586595 8.740678 10.274014 6.465667 33 H 8.269781 10.306882 4.842134 7.108558 2.502636 34 H 4.457844 5.922735 3.404160 2.393677 3.389752 35 H 5.684215 7.071981 2.673459 3.669154 2.695053 36 H 5.792582 7.897158 5.012275 4.563931 2.052678 37 H 6.774507 7.988109 5.451223 4.591377 3.312672 38 H 7.894412 9.122082 4.901825 5.671780 2.765006 39 H 9.039636 10.935232 6.594144 7.422727 2.070705 40 H 13.436089 14.678904 8.832673 11.643604 7.772926 41 H 12.293864 13.733997 7.733854 10.741858 6.806737 42 H 7.433256 9.103173 6.981277 5.858923 3.580355 43 H 10.019084 11.285197 7.114416 7.824018 3.966153 44 H 5.202606 3.418416 5.425683 4.756689 9.609488 45 H 3.828463 2.981448 4.450552 2.018268 7.221583 46 H 5.585106 7.532269 2.664977 5.411422 4.988247 47 H 0.988587 2.025535 5.513060 2.975538 7.933871 26 27 28 29 30 26 O 0.000000 27 O 4.665667 0.000000 28 O 2.554371 2.545134 0.000000 29 P 5.990980 1.656272 4.073866 0.000000 30 P 1.591914 3.655135 1.657071 5.177153 0.000000 31 P 3.469529 1.635618 1.596564 2.753255 2.905871 32 H 8.558685 11.804024 10.739938 12.600155 9.291250 33 H 3.902196 8.159001 6.096019 9.559100 4.573524 34 H 2.078246 4.577802 3.423774 5.413506 3.018179 35 H 2.083341 5.226291 3.951524 6.262159 2.787401 36 H 2.569796 6.634035 4.741864 7.633316 4.154898 37 H 4.055877 6.946594 5.926061 7.518273 5.286466 38 H 4.186856 7.497219 6.343725 8.321113 5.143196 39 H 4.918080 9.317206 7.468544 10.375422 6.257747 40 H 9.314789 12.390342 11.156654 13.518889 9.511289 41 H 8.158138 11.361412 9.937851 12.623592 8.283589 42 H 4.865009 8.295644 6.858589 8.936876 6.384626 43 H 6.209071 9.767318 8.532829 10.535226 7.301299 44 H 7.156865 2.894446 5.334284 2.163571 6.057777 45 H 5.121277 2.597965 4.113500 2.139027 4.737836 46 H 3.129492 5.153467 3.204721 6.789247 2.138856 47 H 5.308572 2.610404 3.298774 2.797044 4.874148 31 32 33 34 35 31 P 0.000000 32 H 11.181753 0.000000 33 H 7.261741 6.438376 0.000000 34 H 3.363839 8.212874 5.199452 0.000000 35 H 4.360447 6.869398 3.906105 1.785252 0.000000 36 H 5.173359 8.054576 4.350456 2.515403 3.065802 37 H 5.800750 6.729764 5.580253 2.519033 2.912335 38 H 6.632726 4.722633 4.137363 3.500316 2.417747 39 H 8.123591 5.285697 3.349023 5.043029 4.312111 40 H 12.053172 4.486590 6.198502 9.859626 8.120857 41 H 10.985593 5.268160 4.870890 9.010150 7.270550 42 H 6.870390 7.763892 6.056529 3.877961 4.558016 43 H 8.842766 3.217647 5.081590 5.576882 4.664008 44 H 4.421871 12.839112 10.241587 6.718159 7.089654 45 H 2.775873 10.828756 8.544287 3.928584 4.833423 46 H 4.725032 9.773860 4.224975 4.991359 4.307746 47 H 2.124150 13.159823 9.169011 5.077871 6.363923 36 37 38 39 40 36 H 0.000000 37 H 2.783200 0.000000 38 H 3.757477 2.406684 0.000000 39 H 3.485964 3.887142 3.045567 0.000000 40 H 9.769141 9.413939 7.025263 7.245630 0.000000 41 H 8.821342 8.908752 6.590456 6.591915 1.745023 42 H 2.477550 2.294226 4.048429 3.680809 10.518847 43 H 5.128545 3.723427 2.284736 2.810531 6.615726 44 H 9.081806 8.713299 9.039443 11.389541 13.356959 45 H 6.346562 5.655883 6.566593 8.844679 12.269145 46 H 5.473706 6.975053 6.316350 6.877781 9.027644 47 H 6.579336 7.300078 8.521765 9.836699 14.169255 41 42 43 44 45 41 H 0.000000 42 H 9.918806 0.000000 43 H 6.586986 4.550133 0.000000 44 H 12.554276 10.435739 11.245600 0.000000 45 H 11.542194 7.287371 8.686214 3.374559 0.000000 46 H 7.554817 7.863426 8.239091 7.317657 6.700380 47 H 13.078664 8.028777 10.651175 4.841068 3.666853 46 47 46 H 0.000000 47 H 6.441862 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.210219 -0.121445 2.042342 2 6 0 -3.686172 -0.925585 -1.422774 3 6 0 0.162655 0.991339 -0.391063 4 6 0 -5.179395 -1.471040 -0.017869 5 6 0 -6.173592 -2.059876 0.792145 6 6 0 -4.793063 -0.172848 0.327865 7 6 0 -0.868154 1.971864 -0.928149 8 6 0 -1.468370 2.892752 0.158894 9 6 0 -2.679672 2.070817 0.619052 10 6 0 -3.149647 1.469534 -0.727413 11 7 0 -6.654002 -3.301307 0.554783 12 7 0 -6.675308 -1.357308 1.826997 13 7 0 -5.279361 0.550517 1.353687 14 7 0 -4.474252 -1.928778 -1.114872 15 7 0 -3.817340 0.169402 -0.584901 16 8 0 -1.946404 4.102225 -0.399032 17 8 0 -3.625875 2.833635 1.295089 18 8 0 6.497389 -1.787568 2.043062 19 8 0 4.880888 0.040876 2.603015 20 8 0 1.309618 -1.856526 -2.716738 21 8 0 5.091038 0.756518 -1.495623 22 8 0 6.779103 0.471746 0.792851 23 8 0 1.254128 -1.869110 -0.083927 24 8 0 3.312562 1.048129 0.440685 25 8 0 -1.987592 1.274146 -1.510708 26 8 0 0.683905 0.247480 -1.528712 27 8 0 4.779523 -1.043465 0.295522 28 8 0 3.076474 -0.646831 -1.553806 29 15 0 5.840214 -0.476723 1.434370 30 15 0 1.500755 -1.102669 -1.318848 31 15 0 4.001699 0.142383 -0.519341 32 1 0 -6.644591 0.404452 2.889387 33 1 0 -2.975630 -0.907815 -2.235977 34 1 0 0.993247 1.520865 0.084330 35 1 0 -0.274659 0.286476 0.320598 36 1 0 -0.406884 2.565971 -1.725267 37 1 0 -0.769322 3.078229 0.986270 38 1 0 -2.299922 1.237891 1.236362 39 1 0 -3.833694 2.167539 -1.225096 40 1 0 -7.283873 -3.713318 1.226627 41 1 0 -6.212512 -3.883708 -0.140216 42 1 0 -1.181674 4.650376 -0.632926 43 1 0 -4.347025 2.206639 1.537882 44 1 0 5.914568 -2.252833 2.667635 45 1 0 4.161453 0.594821 2.214749 46 1 0 0.836936 -2.695065 -2.583097 47 1 0 5.921116 0.923798 -0.985434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2294739 0.0500798 0.0478103 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3998.9385005036 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67115526 A.U. after 11 cycles Convg = 0.6040D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000834073 RMS 0.000177493 Step number 46 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 1.06D-01 DXMaxT set to 4.23D-01 Eigenvalues --- 0.00051 0.00188 0.00377 0.00436 0.00560 Eigenvalues --- 0.00657 0.00850 0.01163 0.01324 0.01906 Eigenvalues --- 0.01961 0.02117 0.02191 0.02244 0.02338 Eigenvalues --- 0.02392 0.02696 0.02870 0.03008 0.03135 Eigenvalues --- 0.03342 0.03643 0.03983 0.04300 0.04612 Eigenvalues --- 0.04676 0.04979 0.05204 0.05295 0.05464 Eigenvalues --- 0.05479 0.05617 0.05683 0.05836 0.06008 Eigenvalues --- 0.06174 0.06235 0.06421 0.06691 0.07389 Eigenvalues --- 0.07728 0.09371 0.10347 0.11873 0.12837 Eigenvalues --- 0.13594 0.13721 0.14336 0.14824 0.15080 Eigenvalues --- 0.15336 0.15508 0.15888 0.15965 0.15999 Eigenvalues --- 0.16002 0.16006 0.16049 0.16091 0.16202 Eigenvalues --- 0.16419 0.16506 0.16755 0.17134 0.17593 Eigenvalues --- 0.18489 0.18886 0.19558 0.20296 0.21074 Eigenvalues --- 0.21953 0.22186 0.22471 0.23303 0.23572 Eigenvalues --- 0.23687 0.23964 0.24489 0.25012 0.25065 Eigenvalues --- 0.25421 0.25916 0.26254 0.27694 0.28343 Eigenvalues --- 0.28841 0.31420 0.32879 0.33912 0.34097 Eigenvalues --- 0.34219 0.34260 0.34282 0.34764 0.38057 Eigenvalues --- 0.39352 0.39829 0.40072 0.41197 0.43338 Eigenvalues --- 0.43638 0.44018 0.44284 0.44588 0.48298 Eigenvalues --- 0.49728 0.50462 0.51137 0.51202 0.51764 Eigenvalues --- 0.52607 0.53330 0.54693 0.55749 0.56404 Eigenvalues --- 0.60347 0.61321 0.62262 0.64627 0.70842 Eigenvalues --- 0.74326 0.76815 0.77542 0.78409 0.81656 Eigenvalues --- 0.91862 0.92805 0.94904 0.98189 0.98575 Eigenvalues --- 0.99343 0.99403 1.00301 1.00672 1.03185 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.10215 -1.47640 0.33922 -0.29603 0.68858 DIIS coeff's: -0.57558 -0.02912 0.46991 -0.38262 0.38015 DIIS coeff's: 0.04083 -0.26365 -0.24384 0.47807 -0.17907 DIIS coeff's: -0.31367 0.13519 0.15113 0.00267 -0.02617 DIIS coeff's: -0.07017 0.11185 -0.07280 0.04248 -0.04181 DIIS coeff's: 0.02870 Cosine: 0.689 > 0.500 Length: 1.050 GDIIS step was calculated using 26 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.02549115 RMS(Int)= 0.00012917 Iteration 2 RMS(Cart)= 0.00034282 RMS(Int)= 0.00001103 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001103 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52831 -0.00006 -0.00009 0.00006 -0.00002 2.52829 R2 2.52989 -0.00005 -0.00018 0.00012 -0.00007 2.52982 R3 2.05514 -0.00000 0.00010 -0.00007 0.00003 2.05518 R4 2.47999 -0.00012 -0.00004 -0.00018 -0.00022 2.47976 R5 2.61728 -0.00000 -0.00005 0.00016 0.00011 2.61739 R6 2.04098 -0.00002 0.00001 -0.00005 -0.00004 2.04094 R7 2.87366 -0.00005 -0.00024 -0.00028 -0.00052 2.87314 R8 2.75101 -0.00024 -0.00119 -0.00001 -0.00120 2.74981 R9 2.06688 -0.00011 -0.00028 0.00020 -0.00008 2.06680 R10 2.06537 0.00012 0.00023 -0.00019 0.00004 2.06541 R11 2.66664 -0.00005 -0.00002 -0.00008 -0.00010 2.66654 R12 2.64162 0.00009 0.00010 0.00006 0.00016 2.64178 R13 2.61177 0.00001 0.00000 0.00004 0.00003 2.61180 R14 2.55518 0.00002 0.00003 0.00006 0.00008 2.55526 R15 2.54674 -0.00004 0.00004 -0.00005 -0.00001 2.54673 R16 2.54381 -0.00030 -0.00027 -0.00013 -0.00040 2.54341 R17 2.60639 -0.00001 -0.00006 0.00000 -0.00005 2.60634 R18 2.92142 -0.00032 -0.00077 -0.00044 -0.00120 2.92022 R19 2.72496 -0.00020 -0.00020 -0.00010 -0.00030 2.72466 R20 2.07107 -0.00005 0.00000 0.00010 0.00010 2.07117 R21 2.89971 0.00049 0.00139 0.00035 0.00174 2.90146 R22 2.67423 0.00016 0.00031 0.00016 0.00047 2.67470 R23 2.07665 0.00002 -0.00008 0.00004 -0.00004 2.07661 R24 2.92473 0.00027 -0.00059 0.00016 -0.00043 2.92431 R25 2.62816 0.00035 0.00001 -0.00008 -0.00007 2.62809 R26 2.08646 0.00006 0.00022 0.00003 0.00025 2.08671 R27 2.77505 -0.00007 -0.00070 -0.00026 -0.00096 2.77408 R28 2.67388 -0.00001 0.00066 0.00010 0.00075 2.67463 R29 2.07252 -0.00002 0.00012 -0.00001 0.00011 2.07264 R30 1.90653 0.00001 0.00010 -0.00005 0.00005 1.90658 R31 1.90584 0.00000 0.00009 -0.00004 0.00005 1.90589 R32 1.83215 0.00001 -0.00012 0.00006 -0.00006 1.83209 R33 1.86321 0.00009 0.00002 -0.00011 -0.00009 1.86312 R34 3.00026 0.00039 0.00001 0.00030 0.00031 3.00057 R35 1.83823 0.00011 0.00001 0.00013 0.00014 1.83837 R36 3.01998 -0.00002 -0.00028 -0.00001 -0.00029 3.01969 R37 1.86614 -0.00011 0.00032 -0.00014 0.00017 1.86631 R38 3.02293 0.00012 0.00039 -0.00005 0.00034 3.02327 R39 1.83648 0.00005 0.00004 0.00001 0.00005 1.83653 R40 2.99803 0.00026 -0.00005 0.00013 0.00008 2.99811 R41 1.86816 -0.00011 0.00038 -0.00041 -0.00002 1.86813 R42 2.79823 0.00003 0.00016 -0.00015 0.00001 2.79824 R43 2.78585 -0.00003 -0.00005 0.00003 -0.00002 2.78583 R44 2.81369 -0.00018 -0.00007 -0.00020 -0.00027 2.81342 R45 3.00828 -0.00007 0.00015 -0.00033 -0.00018 3.00810 R46 3.12990 0.00009 0.00001 -0.00029 -0.00028 3.12962 R47 3.09087 0.00061 0.00043 0.00038 0.00081 3.09168 R48 3.13141 0.00034 -0.00039 0.00019 -0.00020 3.13121 R49 3.01707 -0.00051 0.00061 -0.00074 -0.00013 3.01694 A1 2.24279 -0.00001 0.00006 -0.00016 -0.00010 2.24269 A2 2.01884 0.00003 0.00010 -0.00002 0.00007 2.01891 A3 2.02155 -0.00001 -0.00014 0.00018 0.00003 2.02158 A4 1.98838 0.00011 -0.00004 0.00018 0.00015 1.98852 A5 2.19481 0.00006 0.00040 -0.00021 0.00019 2.19500 A6 2.09994 -0.00017 -0.00037 0.00003 -0.00035 2.09960 A7 1.87148 0.00026 0.00150 0.00023 0.00174 1.87322 A8 1.93490 0.00013 0.00088 -0.00012 0.00077 1.93566 A9 1.95475 -0.00013 -0.00028 -0.00048 -0.00077 1.95398 A10 1.89140 -0.00019 -0.00173 0.00005 -0.00167 1.88972 A11 1.89925 -0.00010 0.00014 0.00062 0.00076 1.90001 A12 1.91035 0.00003 -0.00054 -0.00027 -0.00081 1.90954 A13 2.02669 0.00002 -0.00004 -0.00006 -0.00010 2.02659 A14 2.31430 0.00001 0.00015 -0.00008 0.00006 2.31436 A15 1.94215 -0.00003 -0.00010 0.00015 0.00004 1.94220 A16 2.13255 0.00007 0.00013 0.00001 0.00014 2.13269 A17 2.07776 -0.00000 0.00007 -0.00003 0.00004 2.07780 A18 2.07277 -0.00007 -0.00020 0.00002 -0.00018 2.07259 A19 2.19898 -0.00008 -0.00008 0.00013 0.00004 2.19902 A20 1.83618 0.00001 0.00003 -0.00009 -0.00006 1.83612 A21 2.24790 0.00007 0.00010 -0.00004 0.00004 2.24794 A22 1.98114 0.00003 0.00025 -0.00037 -0.00010 1.98104 A23 1.93578 -0.00012 -0.00148 -0.00003 -0.00150 1.93428 A24 1.89771 0.00003 0.00063 -0.00054 0.00008 1.89779 A25 1.84512 0.00010 0.00058 0.00052 0.00107 1.84618 A26 1.93042 -0.00001 -0.00098 0.00041 -0.00057 1.92985 A27 1.87046 -0.00003 0.00103 0.00006 0.00109 1.87154 A28 1.77039 0.00004 0.00055 0.00028 0.00081 1.77120 A29 1.94232 0.00008 -0.00006 0.00043 0.00037 1.94269 A30 1.96381 -0.00001 0.00034 0.00023 0.00059 1.96439 A31 1.88533 0.00001 -0.00005 -0.00068 -0.00072 1.88461 A32 1.94634 -0.00007 -0.00027 -0.00019 -0.00046 1.94589 A33 1.94708 -0.00004 -0.00044 -0.00008 -0.00053 1.94655 A34 1.75882 -0.00024 -0.00201 -0.00013 -0.00217 1.75665 A35 1.97038 -0.00003 -0.00109 -0.00027 -0.00134 1.96904 A36 1.87575 -0.00004 0.00024 0.00057 0.00081 1.87656 A37 2.01460 0.00026 0.00166 -0.00025 0.00141 2.01602 A38 1.87315 0.00001 -0.00050 0.00038 -0.00013 1.87302 A39 1.95627 0.00001 0.00135 -0.00020 0.00114 1.95742 A40 1.97969 0.00056 0.00220 0.00029 0.00250 1.98220 A41 1.86071 0.00000 -0.00163 0.00015 -0.00152 1.85919 A42 1.91444 -0.00008 0.00029 -0.00040 -0.00009 1.91435 A43 1.88061 -0.00051 -0.00227 -0.00020 -0.00244 1.87817 A44 1.90067 -0.00004 0.00049 -0.00008 0.00041 1.90108 A45 1.92721 0.00006 0.00083 0.00027 0.00110 1.92831 A46 2.07129 -0.00000 -0.00003 -0.00006 -0.00011 2.07118 A47 2.08936 0.00003 0.00005 0.00002 0.00006 2.08942 A48 2.09021 -0.00003 -0.00014 -0.00010 -0.00026 2.08995 A49 2.06659 -0.00004 -0.00013 0.00014 0.00001 2.06660 A50 1.95354 0.00011 0.00014 -0.00002 0.00012 1.95366 A51 1.81258 -0.00003 0.00008 -0.00016 -0.00009 1.81249 A52 1.84541 -0.00006 0.00004 -0.00009 -0.00007 1.84534 A53 2.21204 -0.00064 -0.00179 -0.00015 -0.00199 2.21005 A54 2.22128 0.00070 0.00136 0.00013 0.00143 2.22272 A55 1.88796 -0.00001 0.00009 -0.00013 -0.00004 1.88792 A56 1.84265 0.00068 0.00185 0.00002 0.00187 1.84452 A57 1.97475 -0.00018 -0.00081 -0.00034 -0.00115 1.97360 A58 1.90868 0.00009 -0.00096 0.00056 -0.00041 1.90828 A59 1.92258 -0.00007 0.00002 -0.00024 -0.00023 1.92236 A60 1.90124 -0.00008 -0.00057 0.00032 -0.00025 1.90099 A61 1.92527 0.00006 -0.00004 -0.00020 -0.00033 1.92494 A62 2.11073 -0.00059 -0.00109 -0.00048 -0.00157 2.10916 A63 1.98125 0.00083 0.00077 0.00035 0.00112 1.98237 A64 2.20827 0.00032 0.00310 0.00026 0.00336 2.21163 A65 1.80856 -0.00011 -0.00076 0.00081 0.00005 1.80860 A66 2.01805 0.00008 0.00063 -0.00011 0.00051 2.01856 A67 1.81953 -0.00014 -0.00048 -0.00016 -0.00065 1.81888 A68 2.08286 -0.00006 0.00001 -0.00043 -0.00043 2.08243 A69 1.80207 0.00018 -0.00016 0.00003 -0.00013 1.80193 A70 1.90428 0.00004 0.00061 -0.00009 0.00052 1.90481 A71 2.05672 0.00002 -0.00003 -0.00012 -0.00015 2.05657 A72 1.79587 0.00003 0.00038 -0.00013 0.00025 1.79611 A73 1.69043 0.00018 0.00161 0.00036 0.00197 1.69241 A74 2.05503 -0.00017 -0.00034 0.00039 0.00004 2.05507 A75 2.00521 -0.00021 -0.00048 -0.00023 -0.00070 2.00451 A76 1.80897 0.00024 -0.00087 -0.00029 -0.00116 1.80781 A77 2.07042 -0.00012 0.00012 -0.00087 -0.00076 2.06966 A78 1.83455 -0.00016 0.00022 -0.00027 -0.00006 1.83448 A79 1.76251 0.00057 0.00162 0.00016 0.00178 1.76430 A80 1.91763 0.00016 0.00018 0.00041 0.00059 1.91822 A81 2.03784 -0.00014 -0.00113 0.00055 -0.00057 2.03728 A82 1.81316 -0.00036 -0.00101 0.00002 -0.00099 1.81217 D1 -0.00098 -0.00003 -0.00155 0.00097 -0.00058 -0.00157 D2 -3.14015 -0.00001 -0.00028 -0.00021 -0.00050 -3.14065 D3 -0.00080 0.00002 0.00118 -0.00050 0.00068 -0.00012 D4 3.13836 0.00000 -0.00008 0.00068 0.00060 3.13896 D5 0.01041 0.00006 0.00108 0.00022 0.00130 0.01171 D6 3.14030 -0.00001 0.00036 0.00002 0.00038 3.14068 D7 -0.01323 -0.00005 -0.00074 -0.00087 -0.00160 -0.01483 D8 -3.05896 -0.00005 0.00456 0.00025 0.00479 -3.05417 D9 3.13937 0.00001 -0.00007 -0.00067 -0.00074 3.13863 D10 0.09363 0.00002 0.00522 0.00044 0.00566 0.09929 D11 -3.09137 -0.00003 -0.00364 0.00089 -0.00276 -3.09413 D12 1.11754 -0.00009 -0.00350 0.00049 -0.00299 1.11454 D13 -0.93491 -0.00000 -0.00426 0.00077 -0.00350 -0.93841 D14 -1.02986 -0.00003 -0.00433 0.00102 -0.00331 -1.03317 D15 -3.10413 -0.00010 -0.00419 0.00063 -0.00355 -3.10768 D16 1.12661 -0.00001 -0.00495 0.00090 -0.00405 1.12255 D17 1.10946 0.00001 -0.00459 0.00025 -0.00435 1.10512 D18 -0.96481 -0.00006 -0.00445 -0.00014 -0.00459 -0.96940 D19 -3.01726 0.00003 -0.00522 0.00013 -0.00509 -3.02235 D20 -2.86896 0.00010 0.02617 0.00486 0.03103 -2.83793 D21 1.32465 -0.00009 0.02523 0.00484 0.03007 1.35471 D22 -0.75130 0.00004 0.02679 0.00478 0.03157 -0.71973 D23 3.12179 0.00002 0.00142 -0.00077 0.00066 3.12244 D24 -0.00439 0.00004 0.00118 -0.00005 0.00113 -0.00326 D25 -0.03053 0.00002 0.00030 0.00084 0.00114 -0.02939 D26 3.12648 0.00004 0.00005 0.00156 0.00162 3.12810 D27 0.00272 -0.00005 -0.00160 0.00054 -0.00107 0.00165 D28 3.12908 0.00002 -0.00027 0.00023 -0.00004 3.12905 D29 -3.13040 -0.00005 -0.00072 -0.00073 -0.00145 -3.13185 D30 -0.00404 0.00002 0.00061 -0.00103 -0.00042 -0.00446 D31 -3.13494 -0.00005 0.00006 -0.00103 -0.00098 -3.13592 D32 -0.00368 -0.00005 -0.00103 0.00051 -0.00051 -0.00419 D33 3.01864 -0.00000 -0.00069 0.00026 -0.00042 3.01822 D34 0.14798 0.00002 -0.00001 0.00089 0.00088 0.14886 D35 -0.13832 -0.00002 -0.00044 -0.00046 -0.00089 -0.13922 D36 -3.00899 0.00000 0.00024 0.00017 0.00041 -3.00858 D37 0.00365 -0.00000 0.00020 -0.00061 -0.00041 0.00324 D38 -3.12306 0.00001 -0.00004 0.00008 0.00004 -3.12301 D39 -0.00019 0.00002 0.00049 -0.00029 0.00020 0.00002 D40 -3.12292 -0.00006 -0.00117 0.00009 -0.00107 -3.12399 D41 0.00971 0.00002 0.00004 0.00109 0.00113 0.01084 D42 3.05477 -0.00009 -0.00550 -0.00005 -0.00557 3.04920 D43 3.13548 0.00008 0.00143 0.00078 0.00221 3.13769 D44 -0.10264 -0.00002 -0.00411 -0.00037 -0.00450 -0.10714 D45 -1.57603 0.00013 -0.00469 -0.00149 -0.00618 -1.58221 D46 2.70559 0.00007 -0.00489 -0.00103 -0.00592 2.69967 D47 0.50566 0.00006 -0.00452 -0.00144 -0.00596 0.49970 D48 0.54958 0.00007 -0.00598 -0.00139 -0.00737 0.54221 D49 -1.45198 0.00001 -0.00619 -0.00094 -0.00712 -1.45910 D50 2.63128 0.00001 -0.00582 -0.00135 -0.00716 2.62412 D51 2.56867 0.00009 -0.00494 -0.00084 -0.00578 2.56288 D52 0.56711 0.00002 -0.00514 -0.00038 -0.00553 0.56158 D53 -1.63282 0.00002 -0.00477 -0.00079 -0.00557 -1.63839 D54 1.95250 0.00000 0.01332 0.00149 0.01481 1.96731 D55 -0.20206 -0.00003 0.01353 0.00163 0.01513 -0.18693 D56 -2.26168 -0.00005 0.01386 0.00086 0.01472 -2.24696 D57 -0.65719 -0.00001 -0.00281 0.00082 -0.00197 -0.65916 D58 -2.81613 -0.00015 -0.00295 0.00134 -0.00160 -2.81773 D59 1.30087 -0.00012 -0.00412 0.00137 -0.00275 1.29813 D60 1.38632 0.00010 -0.00264 0.00117 -0.00146 1.38486 D61 -0.77262 -0.00004 -0.00278 0.00169 -0.00109 -0.77371 D62 -2.93880 -0.00001 -0.00396 0.00172 -0.00224 -2.94104 D63 -2.75130 0.00002 -0.00340 0.00048 -0.00290 -2.75421 D64 1.37294 -0.00013 -0.00355 0.00100 -0.00254 1.37040 D65 -0.79324 -0.00009 -0.00472 0.00103 -0.00369 -0.79692 D66 -1.28179 0.00006 -0.00807 0.00310 -0.00498 -1.28677 D67 3.07247 -0.00003 -0.00866 0.00292 -0.00573 3.06673 D68 0.92735 0.00007 -0.00800 0.00367 -0.00433 0.92302 D69 2.63448 -0.00032 0.00802 0.00017 0.00818 2.64265 D70 0.56757 -0.00002 0.01061 0.00015 0.01075 0.57832 D71 -1.51930 -0.00005 0.01041 -0.00003 0.01037 -1.50893 D72 -1.52054 -0.00039 0.00618 -0.00038 0.00579 -1.51474 D73 2.69574 -0.00009 0.00877 -0.00040 0.00837 2.70411 D74 0.60887 -0.00011 0.00857 -0.00058 0.00799 0.61686 D75 0.67442 -0.00017 0.00876 -0.00053 0.00823 0.68265 D76 -1.39249 0.00013 0.01135 -0.00054 0.01080 -1.38168 D77 2.80383 0.00010 0.01115 -0.00073 0.01042 2.81425 D78 3.14146 0.00001 -0.00360 -0.00126 -0.00486 3.13661 D79 1.13121 0.00017 -0.00131 -0.00072 -0.00202 1.12919 D80 -1.02045 -0.00006 -0.00307 -0.00086 -0.00393 -1.02438 D81 -2.45109 0.00012 -0.00660 -0.00022 -0.00679 -2.45788 D82 0.80653 0.00019 -0.00007 0.00115 0.00110 0.80763 D83 -0.39571 0.00012 -0.00880 0.00000 -0.00881 -0.40452 D84 2.86191 0.00019 -0.00227 0.00137 -0.00092 2.86099 D85 1.69504 -0.00013 -0.00884 0.00016 -0.00868 1.68636 D86 -1.33053 -0.00006 -0.00231 0.00153 -0.00079 -1.33132 D87 -0.23300 -0.00007 -0.01557 -0.00122 -0.01681 -0.24981 D88 -2.36376 -0.00046 -0.01601 -0.00154 -0.01757 -2.38132 D89 1.84558 -0.00013 -0.01572 -0.00147 -0.01722 1.82836 D90 0.53921 0.00023 0.01569 0.00312 0.01881 0.55801 D91 2.85151 0.00012 0.01551 0.00316 0.01867 2.87018 D92 -1.34141 0.00011 0.01628 0.00287 0.01915 -1.32226 D93 -2.72195 -0.00010 -0.00707 -0.00016 -0.00723 -2.72918 D94 1.28720 -0.00006 -0.00724 -0.00042 -0.00766 1.27954 D95 -0.82827 -0.00022 -0.00792 -0.00006 -0.00797 -0.83623 D96 0.24107 -0.00014 -0.00229 -0.00514 -0.00742 0.23365 D97 -2.05190 0.00004 -0.00212 -0.00547 -0.00759 -2.05949 D98 2.38574 -0.00026 -0.00172 -0.00524 -0.00696 2.37878 D99 1.32441 -0.00001 -0.00672 0.00216 -0.00455 1.31985 D100 -0.82698 -0.00002 -0.00722 0.00244 -0.00477 -0.83175 D101 -2.70840 0.00021 -0.00674 0.00243 -0.00431 -2.71270 D102 2.72972 -0.00027 -0.00012 -0.00289 -0.00302 2.72671 D103 0.43574 -0.00020 -0.00015 -0.00291 -0.00307 0.43268 D104 -1.80007 0.00000 0.00146 -0.00263 -0.00116 -1.80123 D105 -3.10787 0.00004 -0.00157 -0.00020 -0.00178 -3.10965 D106 1.28989 0.00014 -0.00054 -0.00103 -0.00157 1.28832 D107 -0.94241 0.00007 -0.00080 -0.00048 -0.00127 -0.94368 D108 1.28086 -0.00016 0.00445 -0.00081 0.00365 1.28451 D109 -0.96543 -0.00001 0.00407 0.00020 0.00426 -0.96117 D110 3.12512 0.00029 0.00594 -0.00072 0.00522 3.13034 D111 -3.10655 0.00009 0.01045 -0.00222 0.00824 -3.09832 D112 -0.92398 0.00014 0.01126 -0.00225 0.00901 -0.91497 D113 1.34230 -0.00004 0.00976 -0.00213 0.00764 1.34994 D114 -2.76385 -0.00013 -0.01280 0.00287 -0.00992 -2.77377 D115 -0.49275 0.00010 -0.01207 0.00223 -0.00984 -0.50258 D116 1.62118 -0.00004 -0.01325 0.00311 -0.01015 1.61102 Item Value Threshold Converged? Maximum Force 0.000834 0.002500 YES RMS Force 0.000177 0.001667 YES Maximum Displacement 0.120752 0.010000 NO RMS Displacement 0.025476 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361561 0.000000 3 C 6.934756 4.444768 0.000000 4 C 2.669938 2.121405 5.921274 0.000000 5 C 2.306905 3.518295 7.160744 1.411073 0.000000 6 C 2.224840 2.203730 5.162517 1.397971 2.383706 7 C 6.468797 4.078275 1.520401 5.600291 6.891376 8 C 5.932787 4.693376 2.563926 5.737045 6.867918 9 C 4.398762 3.765382 3.208479 4.386758 5.419004 10 C 4.424920 2.549394 3.369811 3.642466 4.889702 11 N 3.538491 4.285195 8.142963 2.419232 1.352184 12 N 1.337911 4.436296 7.590084 2.377835 1.347674 13 N 1.338724 3.524819 5.750457 2.444876 2.815733 14 N 4.030921 1.312235 5.555072 1.382105 2.557667 15 N 3.565389 1.385062 4.085647 2.206298 3.523802 16 O 6.477525 5.414087 3.756878 6.451208 7.564156 17 O 3.999183 4.639347 4.540728 4.762761 5.542269 18 O 12.770994 10.757604 7.330317 11.816296 12.684848 19 O 11.082489 9.498724 5.668173 10.482487 11.371450 20 O 9.059983 5.236510 3.850085 7.033420 8.264529 21 O 11.893464 8.959531 5.067494 10.630789 11.850773 22 O 13.059204 10.792465 6.751440 12.138441 13.189513 23 O 7.931700 5.180869 3.074011 6.424857 7.463726 24 O 9.745690 7.527342 3.270212 8.889384 10.008257 25 O 5.691761 2.776786 2.439108 4.464033 5.823426 26 O 7.790595 4.546334 1.455136 6.316438 7.622447 27 O 11.146147 8.624538 5.092458 9.953181 10.989594 28 O 9.971354 6.771702 3.537014 8.438713 9.648060 29 P 12.049407 9.942194 6.144568 11.137779 12.109473 30 P 8.463614 5.186274 2.650769 6.813137 8.016432 31 P 10.537646 7.823556 3.940265 9.341967 10.499012 32 H 1.087553 5.395787 7.600411 3.757218 3.270081 33 H 5.420568 1.080018 4.125536 3.176955 4.552203 34 H 7.672112 5.515105 1.093703 6.891569 8.077823 35 H 6.224542 4.052937 1.092968 5.260512 6.407113 36 H 7.424912 4.799839 2.140874 6.481824 7.812393 37 H 6.411135 5.515387 2.666640 6.426432 7.473102 38 H 4.232157 3.704951 2.967775 4.161168 5.122301 39 H 4.646411 3.098463 4.248087 4.061422 5.235080 40 H 3.836416 5.266324 8.988250 3.317453 2.038468 41 H 4.349556 4.096429 8.062376 2.627683 2.048793 42 H 7.429646 6.163116 3.903792 7.336498 8.483405 43 H 3.027079 4.361253 5.060922 4.081173 4.703173 44 H 12.261951 10.463381 7.262933 11.374075 12.162311 45 H 10.392040 8.781666 4.794690 9.819388 10.759619 46 H 8.800328 4.978015 4.342357 6.641808 7.797186 47 H 12.561973 9.812476 5.799939 11.410980 12.594805 6 7 8 9 10 6 C 0.000000 7 C 4.652321 0.000000 8 C 4.530002 1.545314 0.000000 9 C 3.100231 2.385382 1.535384 0.000000 10 C 2.552253 2.344668 2.372796 1.547477 0.000000 11 N 3.647253 7.977706 8.095722 6.689039 6.056564 12 N 2.681911 7.247782 6.932805 5.407966 5.191544 13 N 1.345914 5.172029 4.635031 3.104720 3.117658 14 N 2.294987 5.323499 5.827797 4.718257 3.666578 15 N 1.379218 3.477954 3.674318 2.523192 1.467982 16 O 5.184488 2.445588 1.415392 2.387970 2.909987 17 O 3.368342 3.645934 2.438782 1.390725 2.486454 18 O 11.493015 8.796913 9.440579 10.039772 10.531867 19 O 9.918513 7.032964 7.394607 8.069087 8.801690 20 O 7.015739 4.746645 6.200323 6.503941 5.892868 21 O 10.114075 6.147798 7.134600 8.186389 8.336200 22 O 11.599599 8.017080 8.657993 9.610827 10.110676 23 O 6.266321 4.454343 5.474351 5.582965 5.530926 24 O 8.216295 4.527139 5.164836 6.101049 6.601005 25 O 3.651502 1.441827 2.382975 2.375659 1.415355 26 O 5.815035 2.397267 3.804697 4.390078 4.107048 27 O 9.593656 6.531712 7.400030 8.083592 8.372396 28 O 8.103809 4.784901 6.017352 6.723996 6.626335 29 P 10.676518 7.542709 8.171166 8.928435 9.445653 30 P 6.564272 3.896260 5.186996 5.582398 5.332926 31 P 8.847634 5.243624 6.185306 7.057577 7.288108 32 H 3.212795 7.106682 6.366120 4.869191 5.142495 33 H 3.227317 3.804920 4.739290 4.137141 2.818367 34 H 6.058732 2.166682 2.820419 3.759972 4.228572 35 H 4.572618 2.179169 2.867839 3.013826 3.291801 36 H 5.564576 1.096015 2.186214 3.301835 3.113361 37 H 5.222943 2.213161 1.098897 2.191172 3.344227 38 H 3.016540 2.697351 2.144170 1.104240 2.152034 39 H 2.969332 2.979692 2.827267 2.177389 1.096791 40 H 4.421104 8.849598 8.874278 7.424477 6.911605 41 H 4.000838 7.977453 8.285501 6.971397 6.195085 42 H 6.100629 2.715315 1.949124 3.235384 3.740328 43 H 2.708236 4.272704 3.265741 1.909832 2.667927 44 H 11.094440 8.756149 9.339188 9.802926 10.329930 45 H 9.178386 6.109678 6.442043 7.181385 7.931759 46 H 6.805209 5.226419 6.625704 6.715256 6.034344 47 H 10.866734 6.909913 7.774560 8.849766 9.118784 11 12 13 14 15 11 N 0.000000 12 N 2.323291 0.000000 13 N 4.166967 2.410806 0.000000 14 N 3.069863 3.718321 3.590027 0.000000 15 N 4.625164 4.039192 2.457629 2.261645 0.000000 16 O 8.822118 7.555896 5.174635 6.574717 4.355800 17 O 6.883966 5.213100 2.821945 5.405508 3.266225 18 O 13.267237 13.131187 11.985942 11.376238 10.788592 19 O 12.155978 11.640440 10.227439 10.237603 9.246793 20 O 8.729979 9.196640 8.100628 5.998382 5.898943 21 O 12.608546 12.424676 10.777199 9.961124 8.996621 22 O 13.943194 13.609794 12.072227 11.661651 10.694995 23 O 8.049448 8.152924 7.085450 5.802164 5.457684 24 O 10.895095 10.385937 8.672307 8.500970 7.274948 25 O 6.851035 6.326152 4.422895 4.070343 2.327108 26 O 8.440134 8.267780 6.644262 5.638018 4.613335 27 O 11.634398 11.539539 10.220921 9.384522 8.710657 28 O 10.306713 10.345837 8.925438 7.674029 7.007552 29 P 12.811998 12.527698 11.148833 10.704606 9.873538 30 P 8.654459 8.762340 7.464387 6.034733 5.506644 31 P 11.255425 11.039905 9.483100 8.753630 7.826935 32 H 4.379812 2.057577 2.059993 5.117519 4.485312 33 H 5.200878 5.513209 4.507376 2.131901 2.143404 34 H 9.091284 8.408121 6.495893 6.605634 5.059712 35 H 7.367449 6.815372 5.142495 5.001158 3.684261 36 H 8.871796 8.206804 6.107057 6.094056 4.320755 37 H 8.704945 7.447476 5.191222 6.584045 4.500911 38 H 6.342781 5.137456 3.071721 4.514964 2.605349 39 H 6.403616 5.461161 3.373669 4.143521 2.098151 40 H 1.008918 2.506107 4.712967 4.069741 5.511217 41 H 1.008552 3.235206 4.771291 2.792139 4.729221 42 H 9.725201 8.503621 6.126424 7.372587 5.198079 43 H 6.054578 4.269715 1.912050 4.916407 2.990022 44 H 12.711829 12.579241 11.554295 10.996338 10.487738 45 H 11.609888 11.012156 9.474473 9.591156 8.463018 46 H 8.138568 8.802781 7.948540 5.552335 5.799714 47 H 13.363889 13.118727 11.465455 10.795112 9.795581 16 17 18 19 20 16 O 0.000000 17 O 2.700920 0.000000 18 O 10.608871 11.135584 0.000000 19 O 8.525542 9.041274 2.504015 0.000000 20 O 7.168195 7.889788 7.030011 6.675788 0.000000 21 O 7.927217 9.413807 4.582870 4.168847 4.760874 22 O 9.586341 10.699140 2.598040 2.657650 6.905395 23 O 6.768094 6.886385 5.640783 4.887314 2.633451 24 O 6.182869 7.234474 4.555401 2.854279 4.740409 25 O 3.044154 3.605432 9.677663 8.092915 4.683458 26 O 4.801733 5.766999 7.116438 5.891751 2.496260 27 O 8.524514 9.304083 2.560344 2.551214 4.661254 28 O 7.024142 8.069559 5.091739 4.580330 2.438893 29 P 9.257544 10.027795 1.587835 1.597951 6.293235 30 P 6.307594 6.959396 6.051760 5.295767 1.599844 31 P 7.184550 8.300641 4.064943 3.245334 4.011402 32 H 6.822471 4.193146 13.305771 11.511196 9.983470 33 H 5.430128 5.184782 10.403797 9.263421 4.407375 34 H 3.939866 4.957853 6.736115 4.886179 4.404428 35 H 4.225034 4.323548 7.250914 5.608269 4.036857 36 H 2.545201 4.420345 9.026663 7.324100 4.845325 37 H 2.086255 2.881653 8.827346 6.638561 6.506641 38 H 3.318342 2.076429 9.305417 7.385394 6.168590 39 H 2.814623 2.618533 11.518597 9.747809 6.679984 40 H 9.600305 7.502609 13.881391 12.776516 9.636585 41 H 9.055055 7.342327 13.010696 12.056193 8.207249 42 H 0.969500 3.601749 10.418469 8.323299 7.272567 43 H 3.618583 0.985922 11.539159 9.522808 8.149053 44 H 10.575409 10.864531 0.972823 2.521220 7.067217 45 H 7.549251 8.157419 3.342178 0.987610 6.202346 46 H 7.650491 8.076210 7.345419 7.109634 0.971850 47 H 8.567707 10.027533 4.112103 3.843117 5.660682 21 22 23 24 25 21 O 0.000000 22 O 2.864801 0.000000 23 O 4.858750 6.057029 0.000000 24 O 2.644566 3.531268 3.612266 0.000000 25 O 7.126823 9.118000 4.698067 5.671234 0.000000 26 O 4.446376 6.534836 2.625299 3.390018 2.859946 27 O 2.558669 2.557991 3.631345 2.559646 7.369347 28 O 2.457642 4.527933 2.640423 2.627409 5.412812 29 P 3.269901 1.480765 5.015473 3.114643 8.543052 30 P 4.051215 5.900452 1.474196 3.323103 4.205483 31 P 1.586533 3.092164 3.431979 1.488798 6.186152 32 H 12.552181 13.583515 8.716874 10.292211 6.465764 33 H 8.293893 10.315240 4.819605 7.129470 2.497832 34 H 4.471504 5.945771 3.422831 2.417336 3.388866 35 H 5.671383 7.048175 2.654482 3.653557 2.694345 36 H 5.855764 7.961264 5.009373 4.614332 2.053379 37 H 6.811048 8.027350 5.442959 4.623334 3.311593 38 H 7.905504 9.119716 4.869588 5.679834 2.758100 39 H 9.071637 10.957352 6.560447 7.443479 2.071870 40 H 13.448950 14.664270 8.821375 11.663461 7.770150 41 H 12.307168 13.721382 7.723628 10.762082 6.803545 42 H 7.503415 9.180558 6.976318 5.911303 3.588711 43 H 10.043081 11.294305 7.083301 7.840555 3.967315 44 H 5.198212 3.420220 5.392092 4.752436 9.571401 45 H 3.829550 2.977698 4.446857 2.018339 7.223605 46 H 5.585511 7.526588 2.663982 5.415362 4.960594 47 H 0.988574 2.033969 5.511358 2.972788 7.962228 26 27 28 29 30 26 O 0.000000 27 O 4.665308 0.000000 28 O 2.553046 2.544434 0.000000 29 P 5.992594 1.656122 4.073822 0.000000 30 P 1.591817 3.650664 1.656966 5.172832 0.000000 31 P 3.475036 1.636045 1.596496 2.754494 2.908169 32 H 8.574938 11.784977 10.738469 12.579145 9.285759 33 H 3.921312 8.147721 6.099492 9.549884 4.568781 34 H 2.076444 4.598408 3.429753 5.436685 3.028518 35 H 2.083353 5.196785 3.931985 6.230517 2.774972 36 H 2.572807 6.670279 4.766810 7.679990 4.160028 37 H 4.055231 6.965238 5.934183 7.545080 5.284883 38 H 4.188193 7.478177 6.333274 8.303567 5.127227 39 H 4.916828 9.311118 7.466264 10.376237 6.240989 40 H 9.342318 12.366260 11.159097 13.488828 9.515199 41 H 8.186688 11.338498 9.941311 12.595614 8.288442 42 H 4.867248 8.337507 6.883341 8.993442 6.389121 43 H 6.214467 9.754640 8.529191 10.525185 7.288836 44 H 7.139093 2.883760 5.319002 2.163016 6.032757 45 H 5.125214 2.600656 4.113249 2.138669 4.738386 46 H 3.132718 5.141504 3.204328 6.776654 2.138884 47 H 5.317425 2.612388 3.300907 2.802867 4.877478 31 32 33 34 35 31 P 0.000000 32 H 11.187787 0.000000 33 H 7.272826 6.438143 0.000000 34 H 3.380942 8.240353 5.218660 0.000000 35 H 4.340775 6.896856 3.936092 1.784722 0.000000 36 H 5.219571 8.056972 4.349412 2.514325 3.065550 37 H 5.825798 6.740903 5.584815 2.521101 2.904683 38 H 6.631354 4.736493 4.140954 3.512123 2.422323 39 H 8.136243 5.289408 3.342655 5.041033 4.318868 40 H 12.058098 4.486398 6.198669 9.899750 8.165665 41 H 10.991232 5.268211 4.871454 9.049256 7.316629 42 H 6.919266 7.762826 6.056110 3.873502 4.553957 43 H 8.850301 3.220347 5.081747 5.587613 4.673515 44 H 4.413709 12.776484 10.190951 6.733718 7.039666 45 H 2.776985 10.822960 8.545945 3.954229 4.806359 46 H 4.723689 9.760580 4.208548 5.000808 4.307934 47 H 2.124007 13.175163 9.190324 5.092628 6.347479 36 37 38 39 40 36 H 0.000000 37 H 2.784765 0.000000 38 H 3.757610 2.409125 0.000000 39 H 3.471345 3.880418 3.046662 0.000000 40 H 9.773158 9.430139 7.041971 7.244259 0.000000 41 H 8.825249 8.924118 6.605884 6.589430 1.744937 42 H 2.480105 2.292523 4.049562 3.670236 10.518872 43 H 5.127367 3.724023 2.288652 2.816396 6.618387 44 H 9.101078 8.720963 8.991654 11.352823 13.278084 45 H 6.388646 5.682856 6.556699 8.849344 12.263035 46 H 5.468015 6.969118 6.298099 6.852341 9.023131 47 H 6.644637 7.338794 8.530570 9.868648 14.176306 41 42 43 44 45 41 H 0.000000 42 H 9.919397 0.000000 43 H 6.589649 4.547172 0.000000 44 H 12.477315 10.466851 11.199900 0.000000 45 H 11.537420 7.336197 8.682996 3.378908 0.000000 46 H 7.550934 7.858375 8.220747 7.277676 6.696871 47 H 13.086426 8.104509 10.673476 4.842464 3.666708 46 47 46 H 0.000000 47 H 6.440911 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.201710 -0.188392 2.047451 2 6 0 -3.682569 -0.899371 -1.441338 3 6 0 0.174628 1.040848 -0.386090 4 6 0 -5.170578 -1.484077 -0.046955 5 6 0 -6.161763 -2.095378 0.749907 6 6 0 -4.786491 -0.194064 0.330757 7 6 0 -0.878397 2.011374 -0.896813 8 6 0 -1.483182 2.903457 0.210625 9 6 0 -2.681558 2.057503 0.664125 10 6 0 -3.152581 1.478965 -0.691646 11 7 0 -6.639497 -3.331848 0.482857 12 7 0 -6.663890 -1.419785 1.802365 13 7 0 -5.273094 0.502379 1.374630 14 7 0 -4.466975 -1.912160 -1.156866 15 7 0 -3.813385 0.173326 -0.574964 16 8 0 -1.981242 4.116908 -0.321173 17 8 0 -3.630488 2.796951 1.361881 18 8 0 6.457763 -1.872149 2.016034 19 8 0 4.865443 -0.032907 2.609154 20 8 0 1.308760 -1.762456 -2.769026 21 8 0 5.117742 0.781946 -1.471489 22 8 0 6.786435 0.414867 0.828033 23 8 0 1.244309 -1.830284 -0.137237 24 8 0 3.333200 1.055398 0.460962 25 8 0 -1.990100 1.301686 -1.479326 26 8 0 0.695822 0.321058 -1.538339 27 8 0 4.768206 -1.055906 0.274050 28 8 0 3.080767 -0.589394 -1.572315 29 15 0 5.827175 -0.535282 1.436064 30 15 0 1.501082 -1.039726 -1.354751 31 15 0 4.013322 0.161545 -0.516269 32 1 0 -6.636607 0.315632 2.907447 33 1 0 -2.974330 -0.858799 -2.255703 34 1 0 1.002576 1.576644 0.086784 35 1 0 -0.242880 0.320078 0.321553 36 1 0 -0.435565 2.626886 -1.688201 37 1 0 -0.781552 3.083245 1.037042 38 1 0 -2.287653 1.216368 1.261349 39 1 0 -3.840055 2.183619 -1.175169 40 1 0 -7.266817 -3.761976 1.145712 41 1 0 -6.197371 -3.896164 -0.226543 42 1 0 -1.225613 4.681385 -0.545494 43 1 0 -4.345833 2.159910 1.595338 44 1 0 5.854755 -2.351917 2.609824 45 1 0 4.162610 0.547933 2.229648 46 1 0 0.834992 -2.603115 -2.653582 47 1 0 5.945824 0.927903 -0.951629 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2281621 0.0501149 0.0478553 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3998.3174205631 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67117285 A.U. after 11 cycles Convg = 0.7517D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000710382 RMS 0.000115628 Step number 47 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 9.12D-02 DXMaxT set to 4.23D-01 Eigenvalues --- 0.00036 0.00213 0.00416 0.00469 0.00539 Eigenvalues --- 0.00639 0.00800 0.01125 0.01336 0.01907 Eigenvalues --- 0.02055 0.02114 0.02192 0.02244 0.02338 Eigenvalues --- 0.02397 0.02702 0.02868 0.03015 0.03124 Eigenvalues --- 0.03350 0.03480 0.03830 0.04299 0.04475 Eigenvalues --- 0.04646 0.04981 0.05242 0.05295 0.05435 Eigenvalues --- 0.05467 0.05586 0.05683 0.05824 0.05971 Eigenvalues --- 0.06161 0.06240 0.06471 0.06639 0.07384 Eigenvalues --- 0.07715 0.09385 0.10333 0.11889 0.12830 Eigenvalues --- 0.13587 0.13701 0.14283 0.14803 0.14991 Eigenvalues --- 0.15194 0.15481 0.15865 0.15972 0.15993 Eigenvalues --- 0.16002 0.16007 0.16045 0.16107 0.16191 Eigenvalues --- 0.16412 0.16520 0.16837 0.17049 0.17592 Eigenvalues --- 0.18371 0.18880 0.19519 0.20249 0.21081 Eigenvalues --- 0.21981 0.22233 0.22487 0.22621 0.23356 Eigenvalues --- 0.23571 0.23718 0.24540 0.25008 0.25015 Eigenvalues --- 0.25306 0.25968 0.26340 0.27111 0.27687 Eigenvalues --- 0.28530 0.30242 0.33047 0.33911 0.34081 Eigenvalues --- 0.34185 0.34266 0.34283 0.34596 0.37719 Eigenvalues --- 0.39098 0.39819 0.39887 0.41203 0.43329 Eigenvalues --- 0.43486 0.44014 0.44343 0.45994 0.48033 Eigenvalues --- 0.49931 0.50445 0.51134 0.51195 0.51757 Eigenvalues --- 0.52595 0.53330 0.54550 0.55554 0.56419 Eigenvalues --- 0.60058 0.61321 0.62241 0.64601 0.71041 Eigenvalues --- 0.73612 0.75557 0.76856 0.78397 0.80774 Eigenvalues --- 0.90157 0.92612 0.95188 0.98153 0.98633 Eigenvalues --- 0.99281 0.99444 1.00141 1.00739 1.03878 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.433 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.51794 0.64341 -1.70218 0.74207 -0.00923 DIIS coeff's: -0.19015 -0.00345 0.07178 0.22941 -0.17431 DIIS coeff's: 0.09342 0.02052 -0.32883 0.05009 0.19377 DIIS coeff's: -0.04866 -0.05565 -0.08289 -0.03662 0.10042 DIIS coeff's: -0.04812 -0.01169 0.02895 Cosine: 0.505 > 0.500 Length: 1.959 GDIIS step was calculated using 23 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.04382579 RMS(Int)= 0.00047503 Iteration 2 RMS(Cart)= 0.00177511 RMS(Int)= 0.00002865 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00002865 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002865 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52829 -0.00004 -0.00001 0.00004 0.00003 2.52832 R2 2.52982 0.00000 -0.00010 0.00011 0.00002 2.52984 R3 2.05518 -0.00002 0.00009 -0.00008 0.00001 2.05518 R4 2.47976 -0.00008 -0.00000 -0.00011 -0.00011 2.47965 R5 2.61739 0.00005 0.00004 -0.00002 0.00003 2.61742 R6 2.04094 -0.00001 0.00002 -0.00001 0.00000 2.04094 R7 2.87314 -0.00001 0.00004 -0.00046 -0.00042 2.87272 R8 2.74981 0.00002 -0.00072 -0.00002 -0.00073 2.74908 R9 2.06680 -0.00001 -0.00058 0.00017 -0.00042 2.06638 R10 2.06541 0.00008 -0.00010 0.00001 -0.00009 2.06532 R11 2.66654 -0.00005 -0.00000 -0.00012 -0.00012 2.66642 R12 2.64178 0.00005 0.00003 0.00013 0.00016 2.64194 R13 2.61180 0.00005 0.00019 -0.00002 0.00015 2.61195 R14 2.55526 0.00002 -0.00001 0.00005 0.00004 2.55530 R15 2.54673 -0.00001 0.00010 -0.00010 -0.00001 2.54673 R16 2.54341 -0.00020 -0.00024 -0.00022 -0.00045 2.54296 R17 2.60634 -0.00003 -0.00006 -0.00015 -0.00020 2.60614 R18 2.92022 -0.00017 -0.00085 -0.00040 -0.00125 2.91897 R19 2.72466 -0.00010 -0.00030 0.00006 -0.00022 2.72444 R20 2.07117 -0.00001 -0.00002 0.00017 0.00015 2.07132 R21 2.90146 0.00029 0.00131 0.00036 0.00165 2.90311 R22 2.67470 0.00009 0.00011 0.00014 0.00025 2.67496 R23 2.07661 0.00003 0.00002 0.00012 0.00013 2.07675 R24 2.92431 0.00018 -0.00020 0.00025 0.00004 2.92434 R25 2.62809 0.00023 0.00016 0.00006 0.00021 2.62830 R26 2.08671 0.00001 -0.00003 0.00006 0.00004 2.08675 R27 2.77408 -0.00007 -0.00017 -0.00046 -0.00063 2.77345 R28 2.67463 -0.00001 0.00014 0.00017 0.00032 2.67496 R29 2.07264 -0.00002 0.00005 -0.00004 0.00001 2.07265 R30 1.90658 -0.00001 0.00008 -0.00007 0.00001 1.90659 R31 1.90589 -0.00002 0.00004 -0.00005 -0.00001 1.90588 R32 1.83209 0.00003 -0.00004 0.00006 0.00003 1.83212 R33 1.86312 0.00004 -0.00007 -0.00024 -0.00031 1.86281 R34 3.00057 0.00034 0.00011 0.00023 0.00034 3.00092 R35 1.83837 0.00009 0.00009 0.00004 0.00013 1.83850 R36 3.01969 0.00012 0.00048 -0.00016 0.00032 3.02001 R37 1.86631 -0.00020 0.00030 -0.00040 -0.00010 1.86622 R38 3.02327 -0.00011 0.00064 -0.00023 0.00041 3.02367 R39 1.83653 0.00002 0.00014 -0.00009 0.00005 1.83658 R40 2.99811 0.00024 -0.00020 0.00003 -0.00017 2.99794 R41 1.86813 -0.00027 0.00040 -0.00015 0.00025 1.86838 R42 2.79824 -0.00004 0.00030 -0.00003 0.00027 2.79851 R43 2.78583 -0.00002 0.00014 -0.00005 0.00010 2.78593 R44 2.81342 -0.00009 0.00009 -0.00009 -0.00000 2.81342 R45 3.00810 -0.00002 -0.00056 -0.00020 -0.00076 3.00734 R46 3.12962 0.00010 -0.00122 -0.00028 -0.00150 3.12811 R47 3.09168 0.00019 0.00087 0.00038 0.00125 3.09292 R48 3.13121 0.00007 0.00145 0.00002 0.00147 3.13269 R49 3.01694 -0.00071 0.00039 -0.00094 -0.00055 3.01639 A1 2.24269 -0.00000 -0.00003 -0.00000 -0.00003 2.24266 A2 2.01891 0.00001 0.00004 -0.00007 -0.00003 2.01888 A3 2.02158 -0.00001 -0.00001 0.00008 0.00006 2.02165 A4 1.98852 0.00005 -0.00004 0.00009 0.00006 1.98858 A5 2.19500 0.00005 0.00040 -0.00012 0.00027 2.19527 A6 2.09960 -0.00009 -0.00035 0.00003 -0.00032 2.09927 A7 1.87322 0.00008 0.00164 -0.00046 0.00118 1.87440 A8 1.93566 0.00007 0.00079 0.00043 0.00123 1.93689 A9 1.95398 -0.00004 -0.00020 -0.00005 -0.00025 1.95373 A10 1.88972 -0.00004 -0.00187 -0.00067 -0.00254 1.88718 A11 1.90001 -0.00009 -0.00001 0.00027 0.00026 1.90027 A12 1.90954 0.00002 -0.00039 0.00043 0.00004 1.90958 A13 2.02659 0.00003 -0.00023 0.00009 -0.00014 2.02645 A14 2.31436 0.00001 0.00032 -0.00009 0.00022 2.31459 A15 1.94220 -0.00003 -0.00009 0.00002 -0.00007 1.94212 A16 2.13269 0.00005 0.00011 0.00011 0.00022 2.13291 A17 2.07780 -0.00001 0.00003 -0.00006 -0.00004 2.07776 A18 2.07259 -0.00004 -0.00013 -0.00006 -0.00018 2.07241 A19 2.19902 -0.00004 0.00029 -0.00002 0.00027 2.19929 A20 1.83612 0.00003 0.00005 -0.00004 0.00002 1.83614 A21 2.24794 0.00002 -0.00031 0.00006 -0.00027 2.24768 A22 1.98104 -0.00001 -0.00106 -0.00028 -0.00139 1.97965 A23 1.93428 -0.00008 -0.00022 -0.00037 -0.00063 1.93365 A24 1.89779 0.00003 0.00094 -0.00036 0.00060 1.89839 A25 1.84618 0.00007 -0.00014 0.00054 0.00051 1.84669 A26 1.92985 0.00001 0.00065 0.00006 0.00069 1.93054 A27 1.87154 -0.00003 -0.00014 0.00048 0.00030 1.87184 A28 1.77120 0.00002 0.00023 0.00022 0.00054 1.77175 A29 1.94269 0.00003 0.00048 0.00015 0.00063 1.94331 A30 1.96439 0.00000 0.00000 0.00045 0.00041 1.96480 A31 1.88461 0.00002 -0.00024 -0.00055 -0.00081 1.88380 A32 1.94589 -0.00003 -0.00036 0.00017 -0.00022 1.94566 A33 1.94655 -0.00003 -0.00010 -0.00042 -0.00050 1.94604 A34 1.75665 -0.00013 -0.00155 0.00002 -0.00143 1.75521 A35 1.96904 -0.00000 -0.00073 -0.00015 -0.00092 1.96812 A36 1.87656 -0.00003 0.00052 0.00046 0.00097 1.87753 A37 2.01602 0.00014 0.00069 0.00019 0.00082 2.01684 A38 1.87302 -0.00001 0.00033 -0.00013 0.00020 1.87322 A39 1.95742 0.00000 0.00058 -0.00032 0.00028 1.95769 A40 1.98220 0.00032 0.00115 0.00060 0.00170 1.98389 A41 1.85919 -0.00001 -0.00058 -0.00021 -0.00067 1.85851 A42 1.91435 -0.00007 -0.00006 -0.00032 -0.00040 1.91395 A43 1.87817 -0.00028 -0.00151 -0.00004 -0.00161 1.87656 A44 1.90108 -0.00001 0.00032 0.00001 0.00035 1.90142 A45 1.92831 0.00004 0.00066 -0.00003 0.00061 1.92891 A46 2.07118 -0.00001 0.00016 -0.00008 0.00008 2.07126 A47 2.08942 0.00002 0.00019 0.00009 0.00028 2.08970 A48 2.08995 -0.00002 0.00008 -0.00009 -0.00001 2.08994 A49 2.06660 -0.00002 0.00002 0.00003 0.00006 2.06666 A50 1.95366 0.00005 -0.00008 -0.00003 -0.00011 1.95356 A51 1.81249 -0.00000 0.00003 -0.00007 -0.00004 1.81245 A52 1.84534 -0.00004 0.00005 0.00000 0.00003 1.84536 A53 2.21005 -0.00033 -0.00073 -0.00039 -0.00119 2.20886 A54 2.22272 0.00036 0.00023 0.00033 0.00049 2.22321 A55 1.88792 -0.00000 -0.00003 -0.00007 -0.00010 1.88782 A56 1.84452 0.00042 0.00154 -0.00020 0.00134 1.84587 A57 1.97360 -0.00003 -0.00082 0.00048 -0.00033 1.97327 A58 1.90828 0.00014 0.00059 0.00022 0.00081 1.90909 A59 1.92236 -0.00012 -0.00174 -0.00035 -0.00209 1.92027 A60 1.90099 -0.00016 -0.00132 0.00022 -0.00110 1.89989 A61 1.92494 0.00004 -0.00032 -0.00007 -0.00009 1.92485 A62 2.10916 -0.00049 0.00093 -0.00017 0.00076 2.10991 A63 1.98237 -0.00003 0.00073 -0.00036 0.00037 1.98274 A64 2.21163 -0.00030 -0.00300 -0.00048 -0.00347 2.20816 A65 1.80860 -0.00012 -0.00143 0.00029 -0.00114 1.80746 A66 2.01856 0.00004 0.00060 -0.00013 0.00047 2.01903 A67 1.81888 -0.00001 0.00059 -0.00005 0.00054 1.81942 A68 2.08243 0.00001 -0.00016 -0.00034 -0.00049 2.08194 A69 1.80193 0.00020 0.00132 0.00000 0.00132 1.80325 A70 1.90481 -0.00010 -0.00072 0.00026 -0.00046 1.90435 A71 2.05657 0.00005 -0.00126 0.00011 -0.00115 2.05542 A72 1.79611 0.00008 0.00096 0.00013 0.00109 1.79720 A73 1.69241 0.00003 0.00027 0.00000 0.00027 1.69268 A74 2.05507 -0.00013 0.00052 -0.00025 0.00027 2.05534 A75 2.00451 -0.00012 -0.00119 0.00004 -0.00116 2.00335 A76 1.80781 0.00015 0.00100 -0.00000 0.00100 1.80881 A77 2.06966 0.00008 0.00077 -0.00018 0.00057 2.07023 A78 1.83448 -0.00038 -0.00184 0.00003 -0.00181 1.83267 A79 1.76430 0.00015 0.00280 -0.00028 0.00251 1.76681 A80 1.91822 0.00011 -0.00023 -0.00004 -0.00027 1.91795 A81 2.03728 -0.00005 -0.00009 0.00056 0.00045 2.03772 A82 1.81217 0.00005 -0.00175 -0.00013 -0.00188 1.81029 D1 -0.00157 -0.00002 -0.00146 0.00107 -0.00039 -0.00196 D2 -3.14065 -0.00001 -0.00051 0.00015 -0.00036 -3.14101 D3 -0.00012 0.00001 0.00135 -0.00081 0.00055 0.00042 D4 3.13896 0.00000 0.00040 0.00011 0.00052 3.13947 D5 0.01171 0.00002 0.00093 -0.00013 0.00080 0.01252 D6 3.14068 0.00000 0.00161 -0.00014 0.00147 -3.14104 D7 -0.01483 -0.00001 -0.00086 -0.00011 -0.00097 -0.01579 D8 -3.05417 -0.00002 0.00502 0.00047 0.00550 -3.04867 D9 3.13863 0.00001 -0.00150 -0.00010 -0.00160 3.13703 D10 0.09929 -0.00000 0.00438 0.00048 0.00487 0.10416 D11 -3.09413 -0.00009 -0.01216 0.00114 -0.01098 -3.10511 D12 1.11454 -0.00011 -0.01110 0.00090 -0.01025 1.10429 D13 -0.93841 -0.00005 -0.01136 0.00075 -0.01061 -0.94902 D14 -1.03317 -0.00005 -0.01300 0.00030 -0.01266 -1.04583 D15 -3.10768 -0.00007 -0.01194 0.00006 -0.01193 -3.11961 D16 1.12255 -0.00001 -0.01220 -0.00009 -0.01229 1.11027 D17 1.10512 -0.00000 -0.01307 0.00113 -0.01191 1.09321 D18 -0.96940 -0.00003 -0.01202 0.00089 -0.01117 -0.98057 D19 -3.02235 0.00003 -0.01227 0.00074 -0.01153 -3.03388 D20 -2.83793 0.00001 0.04845 0.00421 0.05266 -2.78527 D21 1.35471 -0.00010 0.04762 0.00432 0.05195 1.40666 D22 -0.71973 -0.00005 0.04917 0.00403 0.05320 -0.66653 D23 3.12244 0.00001 0.00162 -0.00115 0.00046 3.12291 D24 -0.00326 0.00001 0.00144 -0.00063 0.00081 -0.00245 D25 -0.02939 0.00001 0.00097 0.00051 0.00148 -0.02790 D26 3.12810 0.00002 0.00080 0.00103 0.00183 3.12993 D27 0.00165 -0.00002 -0.00159 0.00093 -0.00067 0.00099 D28 3.12905 0.00002 -0.00034 0.00092 0.00058 3.12963 D29 -3.13185 -0.00003 -0.00109 -0.00039 -0.00147 -3.13333 D30 -0.00446 0.00002 0.00017 -0.00039 -0.00022 -0.00468 D31 -3.13592 -0.00003 -0.00004 -0.00128 -0.00132 -3.13724 D32 -0.00419 -0.00002 -0.00066 0.00032 -0.00034 -0.00453 D33 3.01822 0.00000 0.00066 0.00028 0.00094 3.01916 D34 0.14886 0.00002 -0.00106 0.00059 -0.00047 0.14838 D35 -0.13922 -0.00001 0.00083 -0.00023 0.00060 -0.13862 D36 -3.00858 0.00001 -0.00089 0.00007 -0.00082 -3.00940 D37 0.00324 0.00000 -0.00011 -0.00024 -0.00035 0.00289 D38 -3.12301 0.00001 -0.00028 0.00026 -0.00002 -3.12303 D39 0.00002 0.00001 0.00028 -0.00025 0.00003 0.00004 D40 -3.12399 -0.00004 -0.00128 -0.00025 -0.00153 -3.12552 D41 0.01084 -0.00001 0.00038 0.00029 0.00066 0.01150 D42 3.04920 -0.00005 -0.00564 -0.00035 -0.00600 3.04320 D43 3.13769 0.00004 0.00168 0.00029 0.00197 3.13966 D44 -0.10714 -0.00001 -0.00433 -0.00036 -0.00469 -0.11183 D45 -1.58221 0.00009 -0.00030 -0.00169 -0.00198 -1.58419 D46 2.69967 0.00005 -0.00034 -0.00124 -0.00159 2.69808 D47 0.49970 0.00006 -0.00059 -0.00115 -0.00173 0.49796 D48 0.54221 0.00003 -0.00132 -0.00194 -0.00326 0.53896 D49 -1.45910 -0.00001 -0.00136 -0.00149 -0.00286 -1.46196 D50 2.62412 -0.00000 -0.00160 -0.00141 -0.00301 2.62111 D51 2.56288 0.00004 -0.00126 -0.00106 -0.00228 2.56060 D52 0.56158 0.00000 -0.00130 -0.00061 -0.00189 0.55968 D53 -1.63839 0.00001 -0.00154 -0.00052 -0.00204 -1.64043 D54 1.96731 -0.00002 0.00272 0.00237 0.00510 1.97240 D55 -0.18693 -0.00001 0.00425 0.00258 0.00684 -0.18009 D56 -2.24696 -0.00005 0.00363 0.00202 0.00565 -2.24131 D57 -0.65916 0.00001 -0.00162 0.00071 -0.00095 -0.66011 D58 -2.81773 -0.00008 -0.00109 0.00054 -0.00057 -2.81830 D59 1.29813 -0.00006 -0.00172 0.00072 -0.00101 1.29712 D60 1.38486 0.00006 -0.00106 0.00077 -0.00031 1.38455 D61 -0.77371 -0.00003 -0.00053 0.00060 0.00007 -0.77364 D62 -2.94104 -0.00001 -0.00117 0.00078 -0.00037 -2.94141 D63 -2.75421 0.00002 -0.00159 -0.00002 -0.00163 -2.75584 D64 1.37040 -0.00007 -0.00106 -0.00018 -0.00125 1.36915 D65 -0.79692 -0.00005 -0.00169 -0.00000 -0.00169 -0.79862 D66 -1.28677 0.00006 0.00386 0.00316 0.00706 -1.27971 D67 3.06673 0.00001 0.00347 0.00312 0.00655 3.07328 D68 0.92302 0.00006 0.00416 0.00355 0.00770 0.93072 D69 2.64265 -0.00019 0.00243 0.00093 0.00337 2.64603 D70 0.57832 -0.00002 0.00402 0.00078 0.00483 0.58315 D71 -1.50893 -0.00003 0.00360 0.00112 0.00471 -1.50422 D72 -1.51474 -0.00021 0.00085 0.00086 0.00171 -1.51304 D73 2.70411 -0.00004 0.00243 0.00071 0.00316 2.70727 D74 0.61686 -0.00004 0.00201 0.00105 0.00305 0.61990 D75 0.68265 -0.00010 0.00239 0.00046 0.00284 0.68549 D76 -1.38168 0.00007 0.00398 0.00031 0.00429 -1.37739 D77 2.81425 0.00006 0.00355 0.00065 0.00417 2.81843 D78 3.13661 0.00001 -0.00261 -0.00131 -0.00388 3.13272 D79 1.12919 0.00008 -0.00053 -0.00136 -0.00192 1.12726 D80 -1.02438 -0.00003 -0.00202 -0.00106 -0.00308 -1.02746 D81 -2.45788 0.00007 -0.00384 0.00024 -0.00363 -2.46151 D82 0.80763 0.00010 0.00333 0.00097 0.00426 0.81189 D83 -0.40452 0.00007 -0.00488 0.00030 -0.00453 -0.40906 D84 2.86099 0.00009 0.00229 0.00103 0.00336 2.86435 D85 1.68636 -0.00005 -0.00478 0.00024 -0.00454 1.68182 D86 -1.33132 -0.00003 0.00239 0.00097 0.00336 -1.32796 D87 -0.24981 -0.00003 -0.00556 -0.00219 -0.00778 -0.25758 D88 -2.38132 -0.00025 -0.00577 -0.00275 -0.00853 -2.38985 D89 1.82836 -0.00010 -0.00562 -0.00272 -0.00833 1.82003 D90 0.55801 0.00018 -0.00770 0.00353 -0.00417 0.55385 D91 2.87018 0.00012 -0.00869 0.00322 -0.00547 2.86471 D92 -1.32226 0.00001 -0.00883 0.00344 -0.00539 -1.32765 D93 -2.72918 -0.00007 -0.00302 -0.00228 -0.00530 -2.73447 D94 1.27954 -0.00002 -0.00239 -0.00209 -0.00449 1.27505 D95 -0.83623 -0.00006 -0.00242 -0.00223 -0.00464 -0.84088 D96 0.23365 -0.00011 -0.03721 -0.00573 -0.04294 0.19071 D97 -2.05949 -0.00004 -0.03781 -0.00560 -0.04341 -2.10290 D98 2.37878 -0.00022 -0.03911 -0.00563 -0.04473 2.33405 D99 1.31985 0.00004 0.00406 0.00169 0.00574 1.32559 D100 -0.83175 0.00015 0.00537 0.00184 0.00721 -0.82455 D101 -2.71270 0.00015 0.00681 0.00207 0.00889 -2.70381 D102 2.72671 -0.00016 -0.04168 -0.00341 -0.04509 2.68162 D103 0.43268 -0.00020 -0.04121 -0.00349 -0.04471 0.38797 D104 -1.80123 -0.00007 -0.04084 -0.00337 -0.04421 -1.84544 D105 -3.10965 0.00014 0.00216 0.00073 0.00289 -3.10677 D106 1.28832 0.00021 0.00306 0.00043 0.00349 1.29181 D107 -0.94368 0.00012 0.00284 0.00068 0.00352 -0.94016 D108 1.28451 -0.00007 -0.00179 -0.00153 -0.00330 1.28120 D109 -0.96117 0.00001 -0.00130 -0.00130 -0.00261 -0.96378 D110 3.13034 -0.00002 0.00004 -0.00186 -0.00183 3.12851 D111 -3.09832 -0.00001 -0.04912 -0.00233 -0.05145 3.13342 D112 -0.91497 0.00001 -0.05104 -0.00217 -0.05320 -0.96817 D113 1.34994 -0.00013 -0.05040 -0.00247 -0.05286 1.29708 D114 -2.77377 -0.00018 0.03553 0.00254 0.03807 -2.73571 D115 -0.50258 0.00001 0.03873 0.00246 0.04119 -0.46139 D116 1.61102 0.00016 0.03709 0.00264 0.03973 1.65076 Item Value Threshold Converged? Maximum Force 0.000710 0.002500 YES RMS Force 0.000116 0.001667 YES Maximum Displacement 0.203553 0.010000 NO RMS Displacement 0.044295 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361313 0.000000 3 C 6.947556 4.454491 0.000000 4 C 2.669928 2.121388 5.935218 0.000000 5 C 2.306954 3.518250 7.176821 1.411010 0.000000 6 C 2.224568 2.203680 5.172835 1.398054 2.383617 7 C 6.474378 4.080445 1.520176 5.605198 6.897380 8 C 5.938816 4.694475 2.562016 5.741473 6.873704 9 C 4.404040 3.766892 3.209084 4.391068 5.424251 10 C 4.424794 2.548346 3.371782 3.642007 4.889237 11 N 3.538466 4.285488 8.160853 2.419340 1.352204 12 N 1.337928 4.436120 7.605634 2.377750 1.347670 13 N 1.338732 3.524485 5.759864 2.444903 2.815783 14 N 4.030950 1.312174 5.568510 1.382186 2.557809 15 N 3.564984 1.385078 4.092260 2.206293 3.523660 16 O 6.477119 5.411595 3.755559 6.449718 7.562902 17 O 4.003371 4.640594 4.540547 4.766005 5.546139 18 O 12.806376 10.760974 7.334803 11.835941 12.713922 19 O 11.150248 9.517608 5.663009 10.529008 11.433078 20 O 8.957123 5.121072 3.841132 6.915627 8.146059 21 O 11.903506 8.911132 5.074996 10.600247 11.826327 22 O 13.099327 10.770605 6.744653 12.142317 13.205760 23 O 7.866375 5.121485 3.065231 6.360116 7.399845 24 O 9.785347 7.511610 3.258844 8.898426 10.028268 25 O 5.691516 2.774121 2.438296 4.462568 5.822235 26 O 7.790550 4.543191 1.454749 6.315770 7.623324 27 O 11.157113 8.605536 5.100670 9.944728 10.986121 28 O 9.950050 6.722062 3.562690 8.392206 9.601370 29 P 12.089016 9.936188 6.143273 11.152836 12.135431 30 P 8.413436 5.126412 2.650649 6.753734 7.958157 31 P 10.549390 7.790321 3.946335 9.324210 10.487355 32 H 1.087557 5.395545 7.612782 3.757211 3.270106 33 H 5.420241 1.080019 4.132898 3.177003 4.552276 34 H 7.695731 5.527068 1.093481 6.912220 8.102550 35 H 6.241814 4.075261 1.092920 5.285363 6.433412 36 H 7.427297 4.798482 2.141182 6.482766 7.814224 37 H 6.421289 5.518867 2.664159 6.434700 7.483686 38 H 4.243312 3.709349 2.969321 4.170940 5.134048 39 H 4.644615 3.096036 4.247068 4.058874 5.232041 40 H 3.836317 5.266701 9.007509 3.317583 2.038537 41 H 4.349771 4.097276 8.081160 2.628132 2.048970 42 H 7.430588 6.157944 3.899958 7.334087 8.482015 43 H 3.031481 4.363554 5.063559 4.085328 4.707737 44 H 12.302163 10.482438 7.270702 11.407623 12.205213 45 H 10.463054 8.801181 4.788372 9.867516 10.822667 46 H 8.688270 4.867889 4.341076 6.519429 7.670894 47 H 12.583575 9.770758 5.803701 11.390134 12.581910 6 7 8 9 10 6 C 0.000000 7 C 4.656270 0.000000 8 C 4.533674 1.544654 0.000000 9 C 3.103942 2.386076 1.536258 0.000000 10 C 2.552165 2.344637 2.372072 1.547497 0.000000 11 N 3.647312 7.984216 8.101829 6.694466 6.056127 12 N 2.681660 7.254082 6.939279 5.413607 5.191200 13 N 1.345675 5.176172 4.639547 3.108955 3.117663 14 N 2.295064 5.327367 5.830790 4.721387 3.665659 15 N 1.379111 3.479772 3.675293 2.524330 1.467647 16 O 5.183370 2.445662 1.415526 2.388095 2.908313 17 O 3.371302 3.646152 2.438877 1.390838 2.487209 18 O 11.511679 8.803761 9.458486 10.056668 10.538661 19 O 9.961015 7.031559 7.410615 8.096283 8.816074 20 O 6.909986 4.721037 6.170779 6.443557 5.815913 21 O 10.102280 6.164286 7.183647 8.216470 8.333793 22 O 11.611803 8.016168 8.686559 9.637234 10.110886 23 O 6.199856 4.433052 5.445180 5.532295 5.477514 24 O 8.232003 4.524486 5.193782 6.128730 6.603214 25 O 3.650630 1.441710 2.382802 2.375214 1.415526 26 O 5.812661 2.397812 3.803837 4.385940 4.102514 27 O 9.591542 6.543433 7.425234 8.098037 8.372110 28 O 8.074012 4.814209 6.058131 6.737861 6.620458 29 P 10.694363 7.545629 8.193470 8.950241 9.450346 30 P 6.509731 3.887821 5.177713 5.551970 5.292639 31 P 8.841633 5.255765 6.221230 7.079369 7.285861 32 H 3.212553 7.112472 6.372632 4.874541 5.142538 33 H 3.227162 3.805156 4.738406 4.137107 2.816737 34 H 6.076311 2.167195 2.824872 3.768839 4.234260 35 H 4.590125 2.178754 2.860182 3.010731 3.297280 36 H 5.565382 1.096096 2.186191 3.302336 3.111622 37 H 5.229326 2.212917 1.098968 2.191837 3.343942 38 H 3.024556 2.698425 2.145675 1.104259 2.152213 39 H 2.968360 2.976282 2.823505 2.177116 1.096797 40 H 4.421094 8.857016 8.881381 7.430484 6.911299 41 H 4.001299 7.984435 8.291849 6.977029 6.195105 42 H 6.099018 2.712188 1.949184 3.235915 3.736434 43 H 2.712015 4.274010 3.266599 1.910743 2.668982 44 H 11.121608 8.764931 9.352354 9.817854 10.341607 45 H 9.223643 6.107905 6.460615 7.212591 7.948045 46 H 6.695878 5.208941 6.596940 6.653915 5.962737 47 H 10.863388 6.923349 7.822909 8.883368 9.119531 11 12 13 14 15 11 N 0.000000 12 N 2.323177 0.000000 13 N 4.167030 2.410811 0.000000 14 N 3.070329 3.718393 3.589963 0.000000 15 N 4.625275 4.038868 2.457161 2.261653 0.000000 16 O 8.820707 7.555107 5.174143 6.572475 4.354083 17 O 6.887877 5.217311 2.825685 5.407847 3.267415 18 O 13.297190 13.167728 12.012640 11.386456 10.796245 19 O 12.220322 11.711912 10.280874 10.269977 9.270336 20 O 8.606935 9.084883 8.003096 5.874681 5.797735 21 O 12.570968 12.419662 10.787040 9.908658 8.975154 22 O 13.953536 13.643286 12.103546 11.645130 10.690669 23 O 7.989302 8.088330 7.019468 5.742031 5.393944 24 O 10.910506 10.420118 8.704617 8.491912 7.274613 25 O 6.849773 6.325473 4.422617 4.067978 2.325603 26 O 8.442205 8.268856 6.642225 5.636963 4.608760 27 O 11.626437 11.545403 10.228985 9.365721 8.701964 28 O 10.249040 10.311416 8.908883 7.615099 6.977930 29 P 12.835997 12.565277 11.179504 10.705293 9.877466 30 P 8.594753 8.708115 7.415243 5.972493 5.452482 31 P 11.235767 11.042241 9.492869 8.719692 7.811974 32 H 4.379703 2.057575 2.060045 5.117556 4.484915 33 H 5.201411 5.513076 4.506862 2.131995 2.143225 34 H 9.117517 8.434158 6.514834 6.623026 5.070785 35 H 7.397162 6.838306 5.155257 5.028235 3.698622 36 H 8.873800 8.209264 6.108554 6.093789 4.319998 37 H 8.716370 7.458886 5.198539 6.590591 4.503354 38 H 6.354917 5.149787 3.080359 4.522689 2.608308 39 H 6.400205 5.458402 3.373105 4.140369 2.098116 40 H 1.008925 2.505963 4.712964 4.070317 5.511303 41 H 1.008548 3.235257 4.771654 2.793076 4.729843 42 H 9.723366 8.503705 6.126773 7.368253 5.194589 43 H 6.059172 4.274270 1.916484 4.919822 2.991986 44 H 12.759640 12.625145 11.584682 11.024795 10.504753 45 H 11.674590 11.085765 9.531662 9.624058 8.488618 46 H 8.007635 8.681388 7.844466 5.428080 5.700923 47 H 13.338526 13.126157 11.484705 10.751291 9.780140 16 17 18 19 20 16 O 0.000000 17 O 2.699820 0.000000 18 O 10.628112 11.157595 0.000000 19 O 8.537786 9.076893 2.503167 0.000000 20 O 7.144730 7.827402 7.077881 6.701007 0.000000 21 O 7.986047 9.457260 4.578537 4.169146 4.754553 22 O 9.617310 10.739223 2.598699 2.657536 6.919774 23 O 6.743485 6.833278 5.694857 4.932714 2.632770 24 O 6.211332 7.273656 4.557966 2.860684 4.725378 25 O 3.046372 3.606263 9.674393 8.089071 4.617788 26 O 4.804044 5.763162 7.106835 5.866854 2.497197 27 O 8.554617 9.323988 2.560391 2.552047 4.694574 28 O 7.075670 8.088325 5.089938 4.583147 2.439935 29 P 9.280961 10.058402 1.588017 1.598120 6.321798 30 P 6.304246 6.929342 6.078432 5.310865 1.600058 31 P 7.226082 8.331562 4.065734 3.249494 4.011805 32 H 6.822595 4.197430 13.347035 11.586483 9.885831 33 H 5.426729 5.184895 10.398662 9.267513 4.293895 34 H 3.941699 4.966173 6.748339 4.883453 4.419445 35 H 4.219015 4.318759 7.253458 5.610196 4.011671 36 H 2.545550 4.420218 9.032865 7.312606 4.842618 37 H 2.086077 2.880963 8.852894 6.662417 6.491965 38 H 3.319090 2.076732 9.323618 7.420120 6.103773 39 H 2.808703 2.620009 11.523437 9.757745 6.604407 40 H 9.599377 7.506830 13.918145 12.850670 9.515396 41 H 9.054170 7.346450 13.036202 12.114474 8.082143 42 H 0.969514 3.602426 10.439033 8.330224 7.264220 43 H 3.616658 0.985758 11.563039 9.565811 8.074324 44 H 10.588559 10.881323 0.972890 2.518466 7.125063 45 H 7.563041 8.197762 3.342741 0.987559 6.220168 46 H 7.628157 8.009799 7.387581 7.133610 0.971875 47 H 8.624921 10.076224 4.101830 3.840113 5.659137 21 22 23 24 25 21 O 0.000000 22 O 2.857714 0.000000 23 O 4.871726 6.090817 0.000000 24 O 2.644930 3.530317 3.622870 0.000000 25 O 7.109754 9.099294 4.654004 5.653039 0.000000 26 O 4.411172 6.496231 2.625207 3.338351 2.854093 27 O 2.557352 2.557024 3.670899 2.559955 7.361641 28 O 2.459885 4.524499 2.640167 2.627519 5.405931 29 P 3.265980 1.480908 5.058824 3.116376 8.533192 30 P 4.045661 5.905115 1.474248 3.309314 4.169313 31 P 1.586442 3.089860 3.448947 1.488796 6.171749 32 H 12.576237 13.636840 8.652922 10.342308 6.465969 33 H 8.230090 10.276706 4.768797 7.097316 2.494169 34 H 4.507901 5.953808 3.436469 2.425805 3.388711 35 H 5.670396 7.042999 2.626070 3.647094 2.697839 36 H 5.877077 7.954385 5.004272 4.603239 2.053556 37 H 6.884195 8.074993 5.422143 4.672967 3.310995 38 H 7.931368 9.148884 4.812648 5.711484 2.755560 39 H 9.069370 10.954598 6.509265 7.442578 2.072449 40 H 13.417420 14.683971 8.762588 11.686581 7.769253 41 H 12.256222 13.720412 7.667110 10.768444 6.802571 42 H 7.574558 9.214144 6.962013 5.940424 3.587198 43 H 10.077126 11.333664 7.024060 7.879250 3.968168 44 H 5.196669 3.420169 5.453913 4.756558 9.575243 45 H 3.833165 2.976372 4.487644 2.027360 7.219950 46 H 5.570663 7.535280 2.656853 5.400155 4.907452 47 H 0.988705 2.023706 5.528936 2.974728 7.945821 26 27 28 29 30 26 O 0.000000 27 O 4.653687 0.000000 28 O 2.554353 2.542858 0.000000 29 P 5.968271 1.655327 4.072036 0.000000 30 P 1.591415 3.669868 1.657746 5.187838 0.000000 31 P 3.444139 1.636704 1.596207 2.754713 2.906075 32 H 8.575340 11.802839 10.725559 12.627642 9.239284 33 H 3.917355 8.121700 6.044872 9.531409 4.510514 34 H 2.074093 4.623607 3.484940 5.446406 3.050182 35 H 2.083170 5.196556 3.934856 6.229344 2.758074 36 H 2.579077 6.686933 4.813997 7.679311 4.168320 37 H 4.055330 7.002466 5.989767 7.579998 5.285886 38 H 4.181989 7.490031 6.337520 8.327910 5.091340 39 H 4.911570 9.310641 7.463751 10.378392 6.202811 40 H 9.345556 12.362671 11.103450 13.520717 9.457294 41 H 8.189525 11.324570 9.875316 12.612233 8.227978 42 H 4.868737 8.373764 6.948556 9.018005 6.395622 43 H 6.210955 9.770933 8.536378 10.557009 7.251658 44 H 7.139266 2.886403 5.321102 2.163012 6.067265 45 H 5.096498 2.604708 4.120904 2.139349 4.750299 46 H 3.149616 5.164621 3.189694 6.799603 2.137668 47 H 5.279868 2.606500 3.300692 2.794568 4.873821 31 32 33 34 35 31 P 0.000000 32 H 11.209645 0.000000 33 H 7.227719 6.437792 0.000000 34 H 3.413836 8.264700 5.225439 0.000000 35 H 4.338767 6.911523 3.957008 1.784526 0.000000 36 H 5.235443 8.059917 4.346307 2.510921 3.066060 37 H 5.880632 6.751619 5.585849 2.527687 2.892235 38 H 6.650602 4.747395 4.142835 3.524640 2.419002 39 H 8.133697 5.287922 3.339651 5.042057 4.322064 40 H 12.043810 4.486180 6.199346 9.928588 8.196015 41 H 10.962331 5.268333 4.872658 9.075183 7.348660 42 H 6.968845 7.765135 6.048980 3.871810 4.545651 43 H 8.875241 3.224184 5.083062 5.599254 4.673750 44 H 4.417240 12.819291 10.203734 6.744953 7.046059 45 H 2.784582 10.901855 8.549519 3.949882 4.809304 46 H 4.716665 9.652229 4.109229 5.018334 4.288998 47 H 2.123248 13.211702 9.131963 5.121658 6.345707 36 37 38 39 40 36 H 0.000000 37 H 2.785845 0.000000 38 H 3.758853 2.411240 0.000000 39 H 3.464990 3.877100 3.047076 0.000000 40 H 9.776088 9.443087 7.055107 7.240742 0.000000 41 H 8.827692 8.935722 6.617882 6.586400 1.744933 42 H 2.476141 2.294702 4.051264 3.661177 10.518071 43 H 5.127557 3.725045 2.291133 2.818299 6.623031 44 H 9.109302 8.736840 9.008290 11.362404 13.332153 45 H 6.374641 5.710863 6.596621 8.860619 12.337304 46 H 5.474384 6.951404 6.229846 6.783441 8.892621 47 H 6.659144 7.411414 8.561389 9.868957 14.158078 41 42 43 44 45 41 H 0.000000 42 H 9.917565 0.000000 43 H 6.594499 4.546842 0.000000 44 H 12.523899 10.479630 11.220753 0.000000 45 H 11.595508 7.343550 8.730724 3.378762 0.000000 46 H 7.419195 7.850840 8.140842 7.331878 6.714597 47 H 13.047132 8.171996 10.714505 4.834270 3.667453 46 47 46 H 0.000000 47 H 6.430775 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.215624 -0.163394 2.027981 2 6 0 -3.658581 -0.918990 -1.423346 3 6 0 0.186880 1.068312 -0.371890 4 6 0 -5.159361 -1.487401 -0.035954 5 6 0 -6.158260 -2.088883 0.758634 6 6 0 -4.781122 -0.191614 0.327948 7 6 0 -0.872884 2.017611 -0.907306 8 6 0 -1.491048 2.924105 0.179937 9 6 0 -2.685692 2.076499 0.643054 10 6 0 -3.144060 1.471404 -0.705465 11 7 0 -6.631327 -3.329849 0.504333 12 7 0 -6.673206 -1.398957 1.795478 13 7 0 -5.280165 0.518937 1.356011 14 7 0 -4.443821 -1.929336 -1.132829 15 7 0 -3.799370 0.164919 -0.572604 16 8 0 -1.997051 4.123579 -0.375884 17 8 0 -3.643267 2.821965 1.322585 18 8 0 6.485840 -1.799001 2.057297 19 8 0 4.918293 0.081465 2.579302 20 8 0 1.223585 -1.824865 -2.676032 21 8 0 5.108750 0.670892 -1.543571 22 8 0 6.807308 0.418273 0.740639 23 8 0 1.192639 -1.808536 -0.043494 24 8 0 3.354030 1.065602 0.395711 25 8 0 -1.974193 1.284497 -1.480184 26 8 0 0.711767 0.319651 -1.503391 27 8 0 4.770566 -1.064743 0.303928 28 8 0 3.058543 -0.688394 -1.538207 29 15 0 5.853481 -0.490797 1.416578 30 15 0 1.463929 -1.066148 -1.287950 31 15 0 4.012376 0.114123 -0.541189 32 1 0 -6.661236 0.352369 2.875447 33 1 0 -2.943110 -0.887414 -2.231768 34 1 0 1.013398 1.620912 0.083303 35 1 0 -0.225020 0.365479 0.356697 36 1 0 -0.432616 2.621777 -1.708912 37 1 0 -0.795764 3.125286 1.006881 38 1 0 -2.289154 1.248783 1.257083 39 1 0 -3.830412 2.164675 -1.206722 40 1 0 -7.265883 -3.751059 1.166035 41 1 0 -6.181142 -3.903726 -0.192207 42 1 0 -1.245019 4.687911 -0.612388 43 1 0 -4.357488 2.186042 1.561769 44 1 0 5.892163 -2.238422 2.690520 45 1 0 4.214575 0.650341 2.183785 46 1 0 0.752487 -2.660705 -2.521183 47 1 0 5.946671 0.831099 -1.043812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2299992 0.0501505 0.0477693 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 3999.9246585689 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67120443 A.U. after 12 cycles Convg = 0.5666D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000455032 RMS 0.000097150 Step number 48 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 1.89D-01 DXMaxT set to 5.66D-01 Eigenvalues --- 0.00033 0.00213 0.00404 0.00487 0.00552 Eigenvalues --- 0.00634 0.00818 0.01224 0.01320 0.01915 Eigenvalues --- 0.02020 0.02115 0.02190 0.02244 0.02337 Eigenvalues --- 0.02394 0.02685 0.02871 0.02992 0.03079 Eigenvalues --- 0.03237 0.03343 0.03805 0.04294 0.04499 Eigenvalues --- 0.04664 0.04978 0.05239 0.05292 0.05438 Eigenvalues --- 0.05474 0.05570 0.05687 0.05812 0.05960 Eigenvalues --- 0.06153 0.06276 0.06463 0.06587 0.07381 Eigenvalues --- 0.07735 0.09393 0.10336 0.11907 0.12789 Eigenvalues --- 0.13589 0.13752 0.14237 0.14771 0.15049 Eigenvalues --- 0.15169 0.15470 0.15868 0.15977 0.15999 Eigenvalues --- 0.16004 0.16024 0.16073 0.16129 0.16160 Eigenvalues --- 0.16458 0.16516 0.16987 0.17086 0.17639 Eigenvalues --- 0.18321 0.18863 0.19640 0.20246 0.21085 Eigenvalues --- 0.22067 0.22470 0.22550 0.23337 0.23564 Eigenvalues --- 0.23714 0.24052 0.24699 0.24968 0.25014 Eigenvalues --- 0.25296 0.25978 0.26143 0.26663 0.27955 Eigenvalues --- 0.28670 0.29954 0.33563 0.33911 0.34087 Eigenvalues --- 0.34195 0.34263 0.34283 0.34722 0.37579 Eigenvalues --- 0.39099 0.39742 0.39896 0.41222 0.43306 Eigenvalues --- 0.43601 0.44013 0.44349 0.45739 0.48934 Eigenvalues --- 0.49791 0.50421 0.51124 0.51211 0.51746 Eigenvalues --- 0.52579 0.53327 0.54571 0.55344 0.56539 Eigenvalues --- 0.60780 0.61322 0.62235 0.64592 0.70204 Eigenvalues --- 0.72698 0.76171 0.76862 0.78407 0.83729 Eigenvalues --- 0.90514 0.93113 0.95097 0.98168 0.98681 Eigenvalues --- 0.99353 0.99440 1.00320 1.00748 1.05705 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.89483 0.55227 -0.44710 Cosine: 0.922 > 0.500 Length: 1.017 GDIIS step was calculated using 3 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.05235359 RMS(Int)= 0.00021322 Iteration 2 RMS(Cart)= 0.00084336 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000564 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52832 -0.00004 -0.00001 -0.00007 -0.00008 2.52823 R2 2.52984 0.00001 -0.00003 0.00001 -0.00002 2.52982 R3 2.05518 -0.00002 0.00001 -0.00003 -0.00002 2.05516 R4 2.47965 -0.00000 -0.00009 -0.00008 -0.00017 2.47948 R5 2.61742 0.00010 0.00005 0.00009 0.00014 2.61756 R6 2.04094 -0.00001 -0.00002 -0.00001 -0.00002 2.04092 R7 2.87272 0.00011 -0.00019 0.00041 0.00022 2.87294 R8 2.74908 0.00014 -0.00046 -0.00020 -0.00066 2.74841 R9 2.06638 0.00006 0.00001 0.00001 0.00002 2.06640 R10 2.06532 0.00009 0.00003 0.00017 0.00020 2.06552 R11 2.66642 -0.00000 -0.00003 -0.00006 -0.00009 2.66633 R12 2.64194 -0.00003 0.00005 0.00006 0.00011 2.64205 R13 2.61195 0.00008 -0.00000 0.00014 0.00014 2.61209 R14 2.55530 0.00000 0.00003 0.00000 0.00004 2.55533 R15 2.54673 0.00003 -0.00000 0.00001 0.00001 2.54674 R16 2.54296 0.00000 -0.00013 -0.00009 -0.00022 2.54274 R17 2.60614 -0.00004 0.00000 -0.00005 -0.00005 2.60609 R18 2.91897 0.00003 -0.00040 -0.00042 -0.00082 2.91816 R19 2.72444 -0.00003 -0.00011 -0.00018 -0.00029 2.72414 R20 2.07132 -0.00003 0.00003 -0.00002 0.00001 2.07133 R21 2.90311 -0.00004 0.00061 0.00046 0.00106 2.90417 R22 2.67496 0.00006 0.00019 0.00019 0.00037 2.67533 R23 2.07675 0.00001 -0.00003 0.00011 0.00007 2.07682 R24 2.92434 -0.00005 -0.00020 0.00012 -0.00008 2.92427 R25 2.62830 0.00006 -0.00005 0.00015 0.00010 2.62840 R26 2.08675 -0.00004 0.00011 -0.00025 -0.00014 2.08661 R27 2.77345 -0.00012 -0.00036 -0.00033 -0.00069 2.77276 R28 2.67496 0.00000 0.00030 0.00024 0.00053 2.67549 R29 2.07265 0.00000 0.00005 -0.00010 -0.00005 2.07260 R30 1.90659 -0.00002 0.00002 -0.00004 -0.00002 1.90657 R31 1.90588 -0.00003 0.00002 -0.00005 -0.00003 1.90585 R32 1.83212 0.00003 -0.00003 0.00007 0.00004 1.83216 R33 1.86281 0.00010 -0.00001 -0.00002 -0.00002 1.86279 R34 3.00092 0.00023 0.00010 0.00033 0.00043 3.00135 R35 1.83850 0.00002 0.00005 0.00008 0.00013 1.83862 R36 3.02001 0.00007 -0.00016 0.00027 0.00011 3.02012 R37 1.86622 -0.00037 0.00009 -0.00084 -0.00075 1.86546 R38 3.02367 0.00000 0.00011 0.00025 0.00036 3.02403 R39 1.83658 0.00006 0.00002 0.00008 0.00009 1.83667 R40 2.99794 0.00028 0.00006 0.00042 0.00048 2.99842 R41 1.86838 -0.00010 -0.00004 -0.00011 -0.00014 1.86824 R42 2.79851 -0.00008 -0.00002 -0.00002 -0.00005 2.79846 R43 2.78593 -0.00004 -0.00002 0.00009 0.00007 2.78600 R44 2.81342 -0.00024 -0.00012 -0.00059 -0.00071 2.81271 R45 3.00734 -0.00014 -0.00000 -0.00054 -0.00054 3.00680 R46 3.12811 0.00007 0.00003 -0.00077 -0.00073 3.12738 R47 3.09292 0.00034 0.00023 0.00057 0.00080 3.09372 R48 3.13269 -0.00010 -0.00024 0.00035 0.00011 3.13279 R49 3.01639 -0.00038 -0.00000 0.00031 0.00031 3.01670 A1 2.24266 -0.00001 -0.00004 0.00005 0.00000 2.24266 A2 2.01888 0.00001 0.00004 0.00001 0.00005 2.01893 A3 2.02165 -0.00001 0.00001 -0.00006 -0.00005 2.02160 A4 1.98858 -0.00004 0.00006 -0.00003 0.00003 1.98861 A5 2.19527 0.00005 0.00006 0.00035 0.00040 2.19567 A6 2.09927 -0.00001 -0.00012 -0.00032 -0.00044 2.09883 A7 1.87440 -0.00003 0.00065 0.00035 0.00100 1.87540 A8 1.93689 0.00009 0.00021 0.00158 0.00180 1.93869 A9 1.95373 -0.00013 -0.00032 -0.00034 -0.00065 1.95307 A10 1.88718 -0.00007 -0.00048 -0.00214 -0.00262 1.88456 A11 1.90027 0.00009 0.00031 0.00072 0.00104 1.90131 A12 1.90958 0.00005 -0.00037 -0.00026 -0.00063 1.90896 A13 2.02645 -0.00000 -0.00003 0.00007 0.00004 2.02649 A14 2.31459 0.00004 0.00000 0.00003 0.00003 2.31462 A15 1.94212 -0.00004 0.00003 -0.00010 -0.00007 1.94205 A16 2.13291 0.00003 0.00004 0.00015 0.00019 2.13309 A17 2.07776 -0.00001 0.00002 -0.00002 -0.00000 2.07776 A18 2.07241 -0.00003 -0.00006 -0.00012 -0.00018 2.07222 A19 2.19929 0.00000 -0.00001 -0.00009 -0.00010 2.19918 A20 1.83614 0.00005 -0.00003 0.00005 0.00002 1.83616 A21 2.24768 -0.00006 0.00004 0.00005 0.00010 2.24777 A22 1.97965 0.00007 0.00010 -0.00062 -0.00051 1.97914 A23 1.93365 -0.00021 -0.00060 -0.00115 -0.00175 1.93190 A24 1.89839 0.00007 -0.00003 0.00100 0.00097 1.89937 A25 1.84669 0.00006 0.00042 -0.00028 0.00012 1.84681 A26 1.93054 -0.00004 -0.00033 0.00108 0.00075 1.93129 A27 1.87184 0.00004 0.00045 -0.00006 0.00040 1.87224 A28 1.77175 -0.00006 0.00031 -0.00047 -0.00018 1.77157 A29 1.94331 -0.00001 0.00010 0.00028 0.00039 1.94370 A30 1.96480 0.00003 0.00022 0.00022 0.00044 1.96524 A31 1.88380 0.00007 -0.00024 0.00011 -0.00013 1.88367 A32 1.94566 -0.00003 -0.00018 0.00001 -0.00017 1.94549 A33 1.94604 -0.00001 -0.00018 -0.00017 -0.00036 1.94569 A34 1.75521 0.00004 -0.00082 -0.00026 -0.00111 1.75411 A35 1.96812 0.00002 -0.00050 0.00050 0.00001 1.96813 A36 1.87753 -0.00005 0.00026 -0.00025 0.00001 1.87753 A37 2.01684 -0.00001 0.00055 0.00007 0.00062 2.01746 A38 1.87322 -0.00004 -0.00008 -0.00008 -0.00016 1.87306 A39 1.95769 0.00003 0.00048 -0.00002 0.00045 1.95815 A40 1.98389 -0.00018 0.00094 -0.00013 0.00082 1.98471 A41 1.85851 0.00002 -0.00061 -0.00011 -0.00074 1.85777 A42 1.91395 0.00002 -0.00000 -0.00001 -0.00001 1.91394 A43 1.87656 0.00003 -0.00092 -0.00050 -0.00141 1.87515 A44 1.90142 0.00011 0.00014 0.00086 0.00100 1.90243 A45 1.92891 -0.00000 0.00043 -0.00016 0.00027 1.92918 A46 2.07126 -0.00001 -0.00006 -0.00004 -0.00009 2.07117 A47 2.08970 0.00001 -0.00000 0.00014 0.00014 2.08983 A48 2.08994 -0.00000 -0.00011 -0.00003 -0.00015 2.08979 A49 2.06666 0.00000 -0.00000 -0.00004 -0.00004 2.06661 A50 1.95356 0.00001 0.00007 0.00003 0.00010 1.95366 A51 1.81245 0.00003 -0.00003 0.00007 0.00003 1.81248 A52 1.84536 -0.00000 -0.00003 0.00002 -0.00002 1.84535 A53 2.20886 0.00014 -0.00077 -0.00042 -0.00119 2.20767 A54 2.22321 -0.00013 0.00059 0.00066 0.00123 2.22444 A55 1.88782 -0.00000 -0.00001 0.00015 0.00014 1.88797 A56 1.84587 0.00014 0.00070 0.00016 0.00086 1.84673 A57 1.97327 0.00001 -0.00048 0.00016 -0.00032 1.97295 A58 1.90909 -0.00009 -0.00027 0.00047 0.00021 1.90929 A59 1.92027 0.00010 0.00012 -0.00076 -0.00064 1.91962 A60 1.89989 0.00003 0.00001 -0.00008 -0.00008 1.89981 A61 1.92485 -0.00006 -0.00014 0.00004 -0.00016 1.92469 A62 2.10991 -0.00005 -0.00078 0.00033 -0.00045 2.10946 A63 1.98274 0.00006 0.00046 0.00050 0.00096 1.98370 A64 2.20816 -0.00044 0.00187 -0.00493 -0.00306 2.20510 A65 1.80746 0.00008 0.00014 -0.00008 0.00006 1.80752 A66 2.01903 -0.00010 0.00018 -0.00039 -0.00021 2.01883 A67 1.81942 0.00003 -0.00035 0.00038 0.00003 1.81945 A68 2.08194 0.00005 -0.00014 -0.00020 -0.00034 2.08160 A69 1.80325 -0.00015 -0.00020 -0.00018 -0.00037 1.80288 A70 1.90435 0.00008 0.00028 0.00055 0.00083 1.90518 A71 2.05542 -0.00015 0.00005 -0.00148 -0.00142 2.05399 A72 1.79720 0.00005 -0.00000 0.00071 0.00071 1.79791 A73 1.69268 0.00043 0.00085 0.00207 0.00293 1.69560 A74 2.05534 0.00015 -0.00001 0.00100 0.00099 2.05633 A75 2.00335 -0.00003 -0.00019 -0.00049 -0.00068 2.00267 A76 1.80881 -0.00046 -0.00062 -0.00164 -0.00227 1.80654 A77 2.07023 0.00005 -0.00040 0.00086 0.00047 2.07069 A78 1.83267 -0.00004 0.00016 -0.00081 -0.00065 1.83202 A79 1.76681 0.00016 0.00053 0.00086 0.00139 1.76820 A80 1.91795 0.00008 0.00029 0.00004 0.00033 1.91828 A81 2.03772 -0.00007 -0.00030 0.00053 0.00023 2.03795 A82 1.81029 -0.00021 -0.00024 -0.00194 -0.00218 1.80811 D1 -0.00196 -0.00000 -0.00022 -0.00019 -0.00041 -0.00237 D2 -3.14101 0.00000 -0.00018 -0.00034 -0.00052 -3.14153 D3 0.00042 0.00000 0.00025 0.00001 0.00026 0.00068 D4 3.13947 -0.00000 0.00021 0.00016 0.00037 3.13984 D5 0.01252 0.00000 0.00050 0.00001 0.00050 0.01302 D6 -3.14104 -0.00004 0.00001 -0.00041 -0.00040 -3.14144 D7 -0.01579 -0.00001 -0.00062 0.00022 -0.00039 -0.01619 D8 -3.04867 -0.00005 0.00156 -0.00229 -0.00073 -3.04940 D9 3.13703 0.00003 -0.00016 0.00061 0.00045 3.13748 D10 0.10416 -0.00001 0.00202 -0.00190 0.00011 0.10427 D11 -3.10511 0.00001 -0.00008 -0.00865 -0.00874 -3.11385 D12 1.10429 0.00002 -0.00026 -0.00707 -0.00733 1.09696 D13 -0.94902 0.00005 -0.00045 -0.00694 -0.00739 -0.95641 D14 -1.04583 -0.00004 -0.00015 -0.01014 -0.01029 -1.05612 D15 -3.11961 -0.00003 -0.00033 -0.00856 -0.00888 -3.12849 D16 1.11027 0.00000 -0.00052 -0.00843 -0.00894 1.10132 D17 1.09321 -0.00001 -0.00069 -0.00957 -0.01027 1.08295 D18 -0.98057 0.00000 -0.00088 -0.00799 -0.00886 -0.98943 D19 -3.03388 0.00003 -0.00106 -0.00786 -0.00892 -3.04280 D20 -2.78527 0.00014 0.00833 0.04590 0.05423 -2.73103 D21 1.40666 0.00009 0.00798 0.04500 0.05298 1.45964 D22 -0.66653 0.00002 0.00852 0.04612 0.05464 -0.61189 D23 3.12291 0.00001 0.00024 0.00038 0.00062 3.12353 D24 -0.00245 -0.00001 0.00042 -0.00003 0.00039 -0.00206 D25 -0.02790 -0.00000 0.00035 0.00067 0.00103 -0.02687 D26 3.12993 -0.00001 0.00053 0.00026 0.00079 3.13072 D27 0.00099 0.00001 -0.00041 -0.00017 -0.00057 0.00041 D28 3.12963 -0.00002 -0.00008 0.00060 0.00052 3.13015 D29 -3.13333 0.00001 -0.00049 -0.00040 -0.00089 -3.13422 D30 -0.00468 -0.00002 -0.00016 0.00037 0.00020 -0.00448 D31 -3.13724 0.00002 -0.00030 -0.00052 -0.00082 -3.13806 D32 -0.00453 0.00001 -0.00019 -0.00024 -0.00043 -0.00496 D33 3.01916 -0.00001 -0.00029 0.00020 -0.00009 3.01908 D34 0.14838 0.00001 0.00044 -0.00008 0.00037 0.14875 D35 -0.13862 0.00000 -0.00046 0.00061 0.00015 -0.13847 D36 -3.00940 0.00002 0.00027 0.00034 0.00060 -3.00879 D37 0.00289 0.00000 -0.00015 0.00019 0.00004 0.00293 D38 -3.12303 -0.00001 0.00002 -0.00021 -0.00019 -3.12322 D39 0.00004 -0.00001 0.00009 0.00017 0.00026 0.00031 D40 -3.12552 0.00003 -0.00032 -0.00077 -0.00109 -3.12661 D41 0.01150 0.00001 0.00044 -0.00034 0.00010 0.01160 D42 3.04320 0.00008 -0.00186 0.00210 0.00023 3.04343 D43 3.13966 -0.00001 0.00078 0.00045 0.00123 3.14089 D44 -0.11183 0.00005 -0.00152 0.00290 0.00137 -0.11046 D45 -1.58419 0.00016 -0.00255 0.00470 0.00214 -1.58205 D46 2.69808 0.00011 -0.00248 0.00471 0.00223 2.70031 D47 0.49796 0.00011 -0.00248 0.00453 0.00205 0.50001 D48 0.53896 -0.00002 -0.00295 0.00271 -0.00025 0.53871 D49 -1.46196 -0.00006 -0.00288 0.00271 -0.00017 -1.46212 D50 2.62111 -0.00006 -0.00288 0.00254 -0.00035 2.62076 D51 2.56060 0.00005 -0.00235 0.00302 0.00067 2.56127 D52 0.55968 0.00000 -0.00227 0.00303 0.00075 0.56044 D53 -1.64043 0.00000 -0.00228 0.00285 0.00057 -1.63986 D54 1.97240 0.00000 0.00608 -0.00470 0.00138 1.97379 D55 -0.18009 -0.00000 0.00605 -0.00309 0.00295 -0.17714 D56 -2.24131 -0.00001 0.00599 -0.00417 0.00182 -2.23949 D57 -0.66011 0.00003 -0.00078 -0.00143 -0.00220 -0.66231 D58 -2.81830 0.00000 -0.00066 -0.00159 -0.00225 -2.82055 D59 1.29712 -0.00002 -0.00112 -0.00171 -0.00284 1.29428 D60 1.38455 0.00002 -0.00062 -0.00128 -0.00190 1.38265 D61 -0.77364 -0.00001 -0.00050 -0.00145 -0.00195 -0.77559 D62 -2.94141 -0.00002 -0.00096 -0.00157 -0.00254 -2.94394 D63 -2.75584 0.00003 -0.00113 -0.00142 -0.00254 -2.75838 D64 1.36915 0.00001 -0.00100 -0.00158 -0.00259 1.36656 D65 -0.79862 -0.00001 -0.00147 -0.00170 -0.00318 -0.80179 D66 -1.27971 0.00002 -0.00297 0.00636 0.00339 -1.27632 D67 3.07328 0.00005 -0.00325 0.00671 0.00347 3.07675 D68 0.93072 0.00004 -0.00275 0.00674 0.00400 0.93472 D69 2.64603 -0.00005 0.00330 -0.00116 0.00214 2.64817 D70 0.58315 0.00000 0.00430 -0.00040 0.00389 0.58704 D71 -1.50422 -0.00002 0.00414 -0.00013 0.00401 -1.50021 D72 -1.51304 0.00001 0.00241 -0.00069 0.00171 -1.51132 D73 2.70727 0.00005 0.00341 0.00007 0.00347 2.71074 D74 0.61990 0.00003 0.00325 0.00033 0.00358 0.62348 D75 0.68549 0.00001 0.00338 -0.00074 0.00264 0.68813 D76 -1.37739 0.00006 0.00438 0.00002 0.00440 -1.37300 D77 2.81843 0.00003 0.00422 0.00028 0.00451 2.82294 D78 3.13272 0.00002 -0.00176 0.00258 0.00081 3.13353 D79 1.12726 -0.00004 -0.00070 0.00252 0.00182 1.12909 D80 -1.02746 -0.00001 -0.00143 0.00260 0.00116 -1.02630 D81 -2.46151 0.00004 -0.00265 -0.00062 -0.00326 -2.46478 D82 0.81189 -0.00002 0.00004 -0.00360 -0.00354 0.80834 D83 -0.40906 -0.00001 -0.00346 -0.00116 -0.00463 -0.41368 D84 2.86435 -0.00007 -0.00077 -0.00413 -0.00491 2.85944 D85 1.68182 0.00006 -0.00340 -0.00116 -0.00456 1.67726 D86 -1.32796 0.00000 -0.00071 -0.00414 -0.00484 -1.33280 D87 -0.25758 0.00001 -0.00670 0.00212 -0.00457 -0.26216 D88 -2.38985 0.00020 -0.00696 0.00260 -0.00436 -2.39421 D89 1.82003 0.00005 -0.00682 0.00195 -0.00487 1.81516 D90 0.55385 0.00005 0.00885 0.00669 0.01554 0.56938 D91 2.86471 0.00011 0.00892 0.00605 0.01497 2.87968 D92 -1.32765 0.00018 0.00913 0.00678 0.01591 -1.31174 D93 -2.73447 -0.00003 -0.00268 -0.00255 -0.00523 -2.73970 D94 1.27505 0.00000 -0.00295 -0.00177 -0.00472 1.27033 D95 -0.84088 -0.00002 -0.00307 -0.00223 -0.00530 -0.84618 D96 0.19071 -0.00014 0.00120 -0.02460 -0.02340 0.16730 D97 -2.10290 -0.00028 0.00117 -0.02548 -0.02430 -2.12720 D98 2.33405 0.00006 0.00159 -0.02446 -0.02287 2.31117 D99 1.32559 0.00002 -0.00264 0.00489 0.00225 1.32784 D100 -0.82455 -0.00008 -0.00289 0.00493 0.00203 -0.82251 D101 -2.70381 0.00011 -0.00286 0.00695 0.00409 -2.69972 D102 2.68162 -0.00007 0.00339 -0.01880 -0.01541 2.66621 D103 0.38797 -0.00003 0.00333 -0.01820 -0.01487 0.37310 D104 -1.84544 0.00028 0.00413 -0.01685 -0.01272 -1.85816 D105 -3.10677 0.00006 -0.00110 0.00394 0.00284 -3.10392 D106 1.29181 0.00002 -0.00107 0.00397 0.00290 1.29471 D107 -0.94016 0.00001 -0.00094 0.00400 0.00306 -0.93710 D108 1.28120 -0.00001 0.00198 -0.00375 -0.00177 1.27944 D109 -0.96378 -0.00010 0.00218 -0.00429 -0.00211 -0.96590 D110 3.12851 0.00007 0.00253 -0.00375 -0.00122 3.12729 D111 3.13342 0.00013 0.00909 -0.01774 -0.00864 3.12477 D112 -0.96817 0.00023 0.00962 -0.01840 -0.00877 -0.97694 D113 1.29708 0.00004 0.00898 -0.01875 -0.00978 1.28730 D114 -2.73571 -0.00001 -0.00844 0.01834 0.00990 -2.72581 D115 -0.46139 0.00014 -0.00873 0.02056 0.01183 -0.44957 D116 1.65076 0.00004 -0.00872 0.01949 0.01078 1.66153 Item Value Threshold Converged? Maximum Force 0.000455 0.002500 YES RMS Force 0.000097 0.001667 YES Maximum Displacement 0.208141 0.010000 NO RMS Displacement 0.052588 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361276 0.000000 3 C 6.945051 4.457422 0.000000 4 C 2.669840 2.121403 5.935177 0.000000 5 C 2.306893 3.518212 7.176019 1.410962 0.000000 6 C 2.224538 2.203704 5.171660 1.398112 2.383659 7 C 6.474604 4.080945 1.520295 5.605290 6.897413 8 C 5.940372 4.694753 2.561325 5.742367 6.874949 9 C 4.405003 3.767640 3.207198 4.392010 5.425350 10 C 4.425792 2.547318 3.371303 3.641983 4.889452 11 N 3.538348 4.285617 8.160619 2.419438 1.352224 12 N 1.337884 4.436112 7.603761 2.377712 1.347675 13 N 1.338723 3.524422 5.757410 2.444788 2.815692 14 N 4.030930 1.312084 5.570352 1.382258 2.557847 15 N 3.564954 1.385153 4.092865 2.206336 3.523663 16 O 6.478546 5.408378 3.755939 6.448394 7.562353 17 O 4.005186 4.640849 4.538432 4.767065 5.547603 18 O 12.696461 10.676437 7.338988 11.717240 12.574641 19 O 11.066950 9.455721 5.666012 10.439377 11.327528 20 O 8.878864 5.037276 3.837670 6.826995 8.055450 21 O 11.862093 8.872916 5.071279 10.546026 11.762211 22 O 13.030771 10.714772 6.741148 12.062062 13.110360 23 O 7.753150 5.016546 3.062540 6.238483 7.273892 24 O 9.740985 7.473088 3.252829 8.845012 9.966773 25 O 5.690687 2.771780 2.436798 4.460480 5.820179 26 O 7.778987 4.535946 1.454397 6.304587 7.610921 27 O 11.067602 8.531142 5.102122 9.844807 10.871954 28 O 9.889250 6.664619 3.566545 8.319999 9.521323 29 P 12.002388 9.867651 6.144020 11.056526 12.022717 30 P 8.342783 5.056103 2.649758 6.674851 7.876264 31 P 10.491727 7.739067 3.944331 9.255628 10.409116 32 H 1.087545 5.395476 7.609683 3.757114 3.270069 33 H 5.420113 1.080006 4.137402 3.177086 4.552341 34 H 7.700490 5.531891 1.093493 6.916784 8.107204 35 H 6.237727 4.086499 1.093024 5.289922 6.436018 36 H 7.427815 4.796713 2.142004 6.481655 7.813315 37 H 6.423247 5.521472 2.664162 6.437356 7.486593 38 H 4.244578 3.711975 2.965191 4.173306 5.136456 39 H 4.649536 3.094085 4.245247 4.060705 5.234797 40 H 3.836005 5.266803 9.006690 3.317590 2.038492 41 H 4.349747 4.097744 8.081788 2.628464 2.049053 42 H 7.432346 6.153440 3.900325 7.332118 8.481099 43 H 3.033591 4.365431 5.061706 4.087677 4.710154 44 H 12.176451 10.383755 7.272382 11.272664 12.048569 45 H 10.397115 8.753212 4.792775 9.795873 10.737827 46 H 8.597520 4.772100 4.344341 6.416564 7.565672 47 H 12.537737 9.729767 5.799777 11.330841 12.511090 6 7 8 9 10 6 C 0.000000 7 C 4.656325 0.000000 8 C 4.534353 1.544223 0.000000 9 C 3.104495 2.386006 1.536820 0.000000 10 C 2.552587 2.344609 2.371380 1.547454 0.000000 11 N 3.647449 7.984276 8.103128 6.695680 6.056257 12 N 2.681696 7.254204 6.940818 5.414724 5.191868 13 N 1.345558 5.176397 4.640741 3.109612 3.118771 14 N 2.295116 5.327487 5.831319 4.722271 3.664922 15 N 1.379084 3.480126 3.675458 2.524667 1.467280 16 O 5.182684 2.445780 1.415724 2.388606 2.906243 17 O 3.372157 3.646444 2.439402 1.390890 2.487698 18 O 11.419374 8.821564 9.484287 10.037645 10.508062 19 O 9.891827 7.054503 7.443353 8.087716 8.799412 20 O 6.831409 4.701170 6.149634 6.401121 5.759679 21 O 10.066797 6.193119 7.222014 8.225051 8.338856 22 O 11.554508 8.042850 8.725316 9.637942 10.105251 23 O 6.088815 4.409312 5.418364 5.471463 5.402511 24 O 8.192995 4.548493 5.227574 6.130671 6.600482 25 O 3.649323 1.441554 2.382441 2.374745 1.415808 26 O 5.802322 2.398509 3.803696 4.380764 4.097395 27 O 9.513175 6.559271 7.447133 8.080418 8.345097 28 O 8.017924 4.829461 6.076297 6.726522 6.601415 29 P 10.621062 7.567349 8.224659 8.940202 9.431557 30 P 6.439858 3.877579 5.167316 5.517372 5.247453 31 P 8.790402 5.277275 6.249867 7.075129 7.275523 32 H 3.212465 7.112745 6.374351 4.875425 5.143676 33 H 3.227043 3.805331 4.737782 4.137232 2.814829 34 H 6.080630 2.168596 2.830290 3.774024 4.237641 35 H 4.590613 2.178475 2.854383 3.004361 3.297718 36 H 5.564985 1.096099 2.186359 3.302872 3.111237 37 H 5.230978 2.212877 1.099007 2.192243 3.343806 38 H 3.025838 2.696787 2.146117 1.104184 2.152000 39 H 2.971549 2.974198 2.820461 2.177053 1.096770 40 H 4.421075 8.856930 8.882753 7.431631 6.911432 41 H 4.001645 7.984648 8.293222 6.978446 6.195241 42 H 6.097947 2.710952 1.949472 3.236654 3.733414 43 H 2.714182 4.274966 3.267551 1.911372 2.671089 44 H 11.014300 8.775191 9.370933 9.789463 10.298671 45 H 9.169414 6.134803 6.497203 7.211001 7.940333 46 H 6.605399 5.189236 6.573209 6.606716 5.899372 47 H 10.824755 6.954115 7.865179 8.893234 9.125386 11 12 13 14 15 11 N 0.000000 12 N 2.323073 0.000000 13 N 4.166957 2.410764 0.000000 14 N 3.070565 3.718440 3.589885 0.000000 15 N 4.625417 4.038878 2.457089 2.261662 0.000000 16 O 8.819829 7.555764 5.175274 6.569771 4.351962 17 O 6.889370 5.219074 2.827185 5.408508 3.267531 18 O 13.137068 13.033809 11.925570 11.271583 10.727329 19 O 12.099856 11.610053 10.215892 10.184214 9.220562 20 O 8.511996 8.999050 7.930320 5.782477 5.724730 21 O 12.493313 12.362333 10.758583 9.851746 8.951863 22 O 13.840590 13.554303 12.053027 11.564904 10.650770 23 O 7.860340 7.966191 6.913907 5.623786 5.294787 24 O 10.839523 10.363280 8.671025 8.438206 7.246817 25 O 6.847486 6.323992 4.422137 4.065289 2.324327 26 O 8.429498 8.256313 6.631898 5.627226 4.600997 27 O 11.496812 11.437093 10.156508 9.267122 8.641719 28 O 10.158546 10.237325 8.859011 7.540994 6.933305 29 P 12.705984 12.458070 11.111940 10.611020 9.823656 30 P 8.508923 8.630005 7.350411 5.893144 5.389557 31 P 11.145681 10.969775 9.447811 8.650182 7.773706 32 H 4.379582 2.057559 2.059996 5.117524 4.484825 33 H 5.201760 5.513084 4.506627 2.132118 2.143015 34 H 9.122110 8.438934 6.519332 6.627547 5.075304 35 H 7.401840 6.837092 5.150896 5.038130 3.703040 36 H 8.872543 8.209111 6.109189 6.091807 4.319291 37 H 8.719688 7.461488 5.199845 6.593526 4.504883 38 H 6.357620 5.151737 3.080965 4.525473 2.609733 39 H 6.402506 5.462487 3.378176 4.139819 2.098505 40 H 1.008915 2.505687 4.712706 4.070551 5.511333 41 H 1.008532 3.235194 4.771733 2.793649 4.730272 42 H 9.721941 8.504443 6.128061 7.364392 5.191684 43 H 6.061623 4.276540 1.918779 4.922016 2.993644 44 H 12.581316 12.474139 11.482931 10.894317 10.422107 45 H 11.577512 11.004168 9.481255 9.555653 8.451208 46 H 7.897353 8.581893 7.760293 5.320648 5.618045 47 H 13.252401 13.062505 11.453540 10.689568 9.755151 16 17 18 19 20 16 O 0.000000 17 O 2.701180 0.000000 18 O 10.677878 11.140557 0.000000 19 O 8.595763 9.072150 2.503447 0.000000 20 O 7.124338 7.783163 7.085183 6.704959 0.000000 21 O 8.053848 9.473808 4.576770 4.170723 4.759465 22 O 9.688635 10.747661 2.598705 2.657300 6.925569 23 O 6.719446 6.769789 5.703896 4.935003 2.631836 24 O 6.269090 7.281853 4.561314 2.866188 4.722304 25 O 3.046610 3.607000 9.656025 8.081353 4.568473 26 O 4.806721 5.758537 7.103552 5.862254 2.497829 27 O 8.598000 9.309129 2.560287 2.551405 4.701002 28 O 7.109703 8.079751 5.087652 4.584017 2.443271 29 P 9.338824 10.052868 1.588246 1.598176 6.327419 30 P 6.299064 6.894768 6.082239 5.312157 1.600247 31 P 7.277744 8.332489 4.066532 3.252024 4.014264 32 H 6.824916 4.199317 13.241164 11.506595 9.811180 33 H 5.422002 5.184397 10.328976 9.217865 4.212949 34 H 3.946982 4.971601 6.785096 4.918303 4.431357 35 H 4.214537 4.310629 7.218728 5.571038 4.003677 36 H 2.546659 4.421637 9.079858 7.363266 4.834512 37 H 2.086033 2.880224 8.893204 6.707356 6.484131 38 H 3.319731 2.077029 9.280853 7.386006 6.059361 39 H 2.803208 2.621698 11.503967 9.753355 6.547229 40 H 9.598871 7.508365 13.746722 12.721487 9.420773 41 H 9.052961 7.348038 12.871386 11.991027 7.985333 42 H 0.969536 3.604526 10.516522 8.414187 7.254875 43 H 3.618079 0.985745 11.521440 9.539164 8.021218 44 H 10.628260 10.853823 0.972957 2.523077 7.121285 45 H 7.624265 8.200472 3.343635 0.987160 6.226342 46 H 7.601748 7.958216 7.383453 7.128811 0.971925 47 H 8.699932 10.095065 4.098534 3.840815 5.664025 21 22 23 24 25 21 O 0.000000 22 O 2.856780 0.000000 23 O 4.872696 6.094014 0.000000 24 O 2.645196 3.531444 3.616649 0.000000 25 O 7.117881 9.099352 4.592968 5.653682 0.000000 26 O 4.398488 6.484653 2.625774 3.323456 2.848912 27 O 2.557254 2.557433 3.676328 2.560307 7.344610 28 O 2.461614 4.524183 2.639672 2.627527 5.393656 29 P 3.265284 1.480882 5.063608 3.119101 8.523323 30 P 4.044402 5.904978 1.474285 3.302943 4.130493 31 P 1.586696 3.090215 3.448736 1.488420 6.166974 32 H 12.539451 13.572972 8.544391 10.301795 6.465481 33 H 8.197784 10.230563 4.678212 7.065269 2.491259 34 H 4.514096 5.970286 3.468379 2.443079 3.388488 35 H 5.637019 7.001469 2.601074 3.603526 2.699195 36 H 5.935639 8.012228 4.998255 4.653784 2.053720 37 H 6.923787 8.119845 5.414351 4.712683 3.310801 38 H 7.914252 9.120983 4.744871 5.689309 2.752594 39 H 9.089291 10.964886 6.436583 7.451931 2.072864 40 H 13.334454 14.562451 8.633064 11.611386 7.766858 41 H 12.172436 13.601571 7.538810 10.693891 6.800164 42 H 7.662614 9.311556 6.955306 6.018417 3.585674 43 H 10.078574 11.321577 6.945969 7.872533 3.969738 44 H 5.190489 3.421506 5.454652 4.758039 9.545828 45 H 3.836119 2.974242 4.491212 2.034783 7.219456 46 H 5.568212 7.531646 2.652912 5.392638 4.855042 47 H 0.988630 2.022090 5.529898 2.975893 7.954789 26 27 28 29 30 26 O 0.000000 27 O 4.648331 0.000000 28 O 2.551899 2.541138 0.000000 29 P 5.961192 1.654938 4.070950 0.000000 30 P 1.591131 3.672011 1.657802 5.189219 0.000000 31 P 3.433292 1.637127 1.596369 2.755609 2.904026 32 H 8.563959 11.717785 10.668997 12.545287 9.172134 33 H 3.912916 8.059170 5.994491 9.474869 4.446781 34 H 2.071888 4.655180 3.509103 5.475860 3.071554 35 H 2.083691 5.160672 3.911954 6.190135 2.741355 36 H 2.584329 6.731012 4.853345 7.730702 4.173960 37 H 4.056766 7.036109 6.015660 7.622139 5.287676 38 H 4.172398 7.450050 6.309082 8.292105 5.049437 39 H 4.906879 9.294280 7.452945 10.372553 6.160503 40 H 9.332102 12.225886 11.009527 13.381781 9.370732 41 H 8.177226 11.190328 9.780400 12.477499 8.141033 42 H 4.872872 8.441030 6.999235 9.102180 6.403033 43 H 6.205014 9.736040 8.514064 10.529608 7.207105 44 H 7.131749 2.878501 5.310108 2.163060 6.062848 45 H 5.093766 2.606413 4.125830 2.139260 4.753945 46 H 3.159228 5.160483 3.184576 6.795108 2.137437 47 H 5.266957 2.605226 3.301278 2.792756 4.872401 31 32 33 34 35 31 P 0.000000 32 H 11.156298 0.000000 33 H 7.184137 6.437601 0.000000 34 H 3.433803 8.269523 5.229610 0.000000 35 H 4.302505 6.905086 3.971957 1.784226 0.000000 36 H 5.284903 8.060924 4.343442 2.509996 3.066765 37 H 5.915763 6.753289 5.587876 2.535443 2.884809 38 H 6.623564 4.748263 4.144911 3.528870 2.409731 39 H 8.135058 5.293269 3.335331 5.043239 4.321335 40 H 11.948880 4.485862 6.199684 9.933118 8.199301 41 H 10.867638 5.268283 4.873431 9.079693 7.355910 42 H 7.040961 7.768178 6.042483 3.876531 4.541364 43 H 8.860325 3.225692 5.084328 5.604761 4.666763 44 H 4.412656 12.698096 10.120944 6.784153 7.008962 45 H 2.789378 10.839002 8.512087 3.984190 4.771648 46 H 4.711765 9.565453 4.018639 5.037671 4.289967 47 H 2.123370 13.170816 9.097666 5.129295 6.309086 36 37 38 39 40 36 H 0.000000 37 H 2.786141 0.000000 38 H 3.757657 2.412627 0.000000 39 H 3.462172 3.874348 3.047372 0.000000 40 H 9.774870 9.446401 7.057636 7.243387 0.000000 41 H 8.826180 8.939430 6.620901 6.588132 1.744836 42 H 2.475044 2.296043 4.052348 3.654104 10.517220 43 H 5.129471 3.724762 2.291786 2.823002 6.625292 44 H 9.147499 8.773682 8.958045 11.328991 13.142196 45 H 6.427974 5.757702 6.569593 8.865079 12.233036 46 H 5.465050 6.943106 6.183411 6.716879 8.783295 47 H 6.720920 7.455394 8.543272 9.891216 14.065572 41 42 43 44 45 41 H 0.000000 42 H 9.915533 0.000000 43 H 6.597196 4.548824 0.000000 44 H 12.341091 10.547665 11.167275 0.000000 45 H 11.495834 7.428770 8.713871 3.382675 0.000000 46 H 7.306632 7.836150 8.079100 7.316054 6.713709 47 H 12.954425 8.269706 10.716405 4.828399 3.668784 46 47 46 H 0.000000 47 H 6.427407 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.162676 -0.305745 2.037019 2 6 0 -3.618181 -0.863090 -1.460929 3 6 0 0.194504 1.158655 -0.345319 4 6 0 -5.095372 -1.520349 -0.087515 5 6 0 -6.075592 -2.175032 0.687969 6 6 0 -4.740571 -0.233402 0.327939 7 6 0 -0.887322 2.105270 -0.840159 8 6 0 -1.518204 2.956381 0.283329 9 6 0 -2.691177 2.065141 0.721097 10 6 0 -3.145385 1.504179 -0.647710 11 7 0 -6.525043 -3.414003 0.385558 12 7 0 -6.596605 -1.539765 1.756243 13 7 0 -5.246293 0.423104 1.388020 14 7 0 -4.379877 -1.900900 -1.207284 15 7 0 -3.773844 0.180945 -0.564041 16 8 0 -2.054488 4.164382 -0.224024 17 8 0 -3.659415 2.762444 1.435841 18 8 0 6.429279 -1.930674 1.988000 19 8 0 4.887572 -0.052194 2.589413 20 8 0 1.183005 -1.650645 -2.765735 21 8 0 5.112310 0.719750 -1.503083 22 8 0 6.790954 0.340040 0.777085 23 8 0 1.138798 -1.747144 -0.136040 24 8 0 3.349445 1.056654 0.440075 25 8 0 -1.975529 1.369333 -1.433692 26 8 0 0.721791 0.455091 -1.503869 27 8 0 4.733749 -1.089912 0.263656 28 8 0 3.040684 -0.608240 -1.569076 29 15 0 5.819845 -0.584623 1.405540 30 15 0 1.435711 -0.958033 -1.345447 31 15 0 3.999678 0.137351 -0.533307 32 1 0 -6.612559 0.165150 2.908006 33 1 0 -2.909874 -0.782462 -2.272232 34 1 0 1.017392 1.709773 0.118202 35 1 0 -0.197875 0.427062 0.365676 36 1 0 -0.464832 2.747889 -1.621168 37 1 0 -0.822590 3.142285 1.113616 38 1 0 -2.272214 1.222646 1.298933 39 1 0 -3.846817 2.203501 -1.118717 40 1 0 -7.145693 -3.875295 1.033565 41 1 0 -6.068406 -3.949298 -0.336993 42 1 0 -1.316765 4.752870 -0.446391 43 1 0 -4.357998 2.102672 1.655787 44 1 0 5.820317 -2.396528 2.586993 45 1 0 4.197690 0.548597 2.218474 46 1 0 0.708505 -2.490391 -2.646094 47 1 0 5.949464 0.842291 -0.991667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2264808 0.0507597 0.0482585 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4005.0222950692 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67122068 A.U. after 12 cycles Convg = 0.5517D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000384567 RMS 0.000070365 Step number 49 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.83D-01 RLast= 1.17D-01 DXMaxT set to 5.66D-01 Eigenvalues --- 0.00003 0.00215 0.00396 0.00444 0.00560 Eigenvalues --- 0.00684 0.00840 0.01232 0.01311 0.01837 Eigenvalues --- 0.01921 0.02116 0.02192 0.02246 0.02361 Eigenvalues --- 0.02430 0.02709 0.02870 0.02988 0.03068 Eigenvalues --- 0.03254 0.03364 0.03813 0.04285 0.04452 Eigenvalues --- 0.04657 0.04995 0.05216 0.05292 0.05391 Eigenvalues --- 0.05458 0.05591 0.05673 0.05827 0.05986 Eigenvalues --- 0.06119 0.06278 0.06467 0.06985 0.07393 Eigenvalues --- 0.07744 0.09401 0.10352 0.11900 0.12780 Eigenvalues --- 0.13540 0.13760 0.14226 0.14666 0.15060 Eigenvalues --- 0.15320 0.15508 0.15893 0.15967 0.15999 Eigenvalues --- 0.16004 0.16015 0.16095 0.16136 0.16150 Eigenvalues --- 0.16503 0.16613 0.17077 0.17368 0.17636 Eigenvalues --- 0.18314 0.19275 0.19679 0.20242 0.21257 Eigenvalues --- 0.21987 0.22473 0.23118 0.23364 0.23715 Eigenvalues --- 0.23797 0.24315 0.24774 0.25012 0.25050 Eigenvalues --- 0.25310 0.25768 0.26596 0.26969 0.28544 Eigenvalues --- 0.28897 0.29775 0.33781 0.33938 0.34082 Eigenvalues --- 0.34249 0.34281 0.34589 0.35139 0.38209 Eigenvalues --- 0.39208 0.39786 0.40072 0.41396 0.43309 Eigenvalues --- 0.43976 0.44021 0.44418 0.47513 0.49274 Eigenvalues --- 0.50273 0.51123 0.51143 0.51578 0.52193 Eigenvalues --- 0.53222 0.54554 0.55001 0.55440 0.56646 Eigenvalues --- 0.61321 0.62204 0.64586 0.68180 0.69893 Eigenvalues --- 0.73450 0.76536 0.76890 0.78408 0.82992 Eigenvalues --- 0.90309 0.92957 0.95848 0.98414 0.98816 Eigenvalues --- 0.99375 0.99800 1.00223 1.01148 1.03517 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.17245 -0.12222 0.52092 -0.57115 Cosine: 0.863 > 0.500 Length: 1.136 GDIIS step was calculated using 4 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.07945331 RMS(Int)= 0.00057621 Iteration 2 RMS(Cart)= 0.00199125 RMS(Int)= 0.00001029 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52823 0.00002 -0.00003 -0.00001 -0.00004 2.52819 R2 2.52982 0.00006 -0.00004 0.00008 0.00004 2.52986 R3 2.05516 -0.00001 0.00002 -0.00003 -0.00001 2.05515 R4 2.47948 -0.00002 -0.00016 -0.00014 -0.00030 2.47917 R5 2.61756 0.00011 0.00009 0.00016 0.00025 2.61781 R6 2.04092 0.00000 -0.00003 0.00001 -0.00001 2.04090 R7 2.87294 0.00006 -0.00028 0.00042 0.00014 2.87308 R8 2.74841 0.00022 -0.00084 -0.00033 -0.00116 2.74725 R9 2.06640 0.00001 -0.00006 -0.00009 -0.00015 2.06625 R10 2.06552 -0.00008 0.00005 -0.00006 -0.00001 2.06551 R11 2.66633 -0.00004 -0.00008 -0.00015 -0.00023 2.66610 R12 2.64205 -0.00001 0.00012 0.00009 0.00020 2.64225 R13 2.61209 0.00003 0.00005 0.00014 0.00018 2.61227 R14 2.55533 0.00001 0.00006 0.00001 0.00006 2.55539 R15 2.54674 0.00004 -0.00000 0.00005 0.00004 2.54678 R16 2.54274 0.00005 -0.00029 -0.00012 -0.00041 2.54233 R17 2.60609 -0.00001 -0.00005 -0.00006 -0.00010 2.60599 R18 2.91816 0.00005 -0.00089 -0.00051 -0.00139 2.91677 R19 2.72414 0.00009 -0.00023 -0.00018 -0.00042 2.72373 R20 2.07133 0.00002 0.00007 0.00003 0.00009 2.07142 R21 2.90417 -0.00018 0.00126 0.00030 0.00156 2.90573 R22 2.67533 -0.00003 0.00035 0.00013 0.00048 2.67581 R23 2.07682 0.00001 -0.00000 0.00014 0.00014 2.07696 R24 2.92427 0.00001 -0.00026 0.00028 0.00002 2.92428 R25 2.62840 -0.00011 -0.00001 0.00015 0.00014 2.62854 R26 2.08661 0.00000 0.00012 -0.00021 -0.00009 2.08652 R27 2.77276 -0.00002 -0.00070 -0.00037 -0.00108 2.77168 R28 2.67549 0.00003 0.00054 0.00032 0.00085 2.67634 R29 2.07260 0.00001 0.00006 -0.00009 -0.00003 2.07256 R30 1.90657 -0.00001 0.00003 -0.00003 -0.00001 1.90657 R31 1.90585 -0.00001 0.00002 -0.00005 -0.00003 1.90582 R32 1.83216 0.00001 -0.00002 0.00006 0.00004 1.83220 R33 1.86279 -0.00002 -0.00007 -0.00012 -0.00019 1.86260 R34 3.00135 0.00007 0.00027 0.00032 0.00059 3.00194 R35 1.83862 -0.00002 0.00011 0.00004 0.00015 1.83877 R36 3.02012 0.00014 -0.00013 0.00033 0.00020 3.02031 R37 1.86546 -0.00018 -0.00004 -0.00089 -0.00093 1.86453 R38 3.02403 -0.00016 0.00027 0.00022 0.00049 3.02452 R39 1.83667 0.00001 0.00005 0.00007 0.00012 1.83679 R40 2.99842 0.00008 0.00012 0.00040 0.00052 2.99894 R41 1.86824 -0.00003 -0.00003 -0.00007 -0.00009 1.86814 R42 2.79846 -0.00003 0.00001 -0.00001 -0.00000 2.79846 R43 2.78600 -0.00007 0.00000 0.00007 0.00007 2.78607 R44 2.81271 -0.00011 -0.00027 -0.00070 -0.00098 2.81173 R45 3.00680 -0.00002 -0.00024 -0.00078 -0.00102 3.00578 R46 3.12738 0.00006 -0.00036 -0.00099 -0.00135 3.12603 R47 3.09372 0.00021 0.00066 0.00081 0.00147 3.09519 R48 3.13279 -0.00001 -0.00002 0.00043 0.00041 3.13320 R49 3.01670 -0.00030 -0.00005 0.00029 0.00024 3.01694 A1 2.24266 -0.00003 -0.00006 -0.00002 -0.00008 2.24258 A2 2.01893 0.00001 0.00005 0.00001 0.00006 2.01898 A3 2.02160 0.00002 0.00001 0.00002 0.00003 2.02162 A4 1.98861 -0.00001 0.00009 0.00006 0.00016 1.98877 A5 2.19567 -0.00004 0.00019 0.00009 0.00027 2.19595 A6 2.09883 0.00005 -0.00029 -0.00014 -0.00043 2.09840 A7 1.87540 -0.00010 0.00122 0.00048 0.00170 1.87710 A8 1.93869 0.00005 0.00081 0.00234 0.00316 1.94185 A9 1.95307 -0.00008 -0.00056 -0.00082 -0.00138 1.95169 A10 1.88456 0.00005 -0.00154 -0.00243 -0.00397 1.88060 A11 1.90131 0.00005 0.00063 0.00066 0.00129 1.90260 A12 1.90896 0.00003 -0.00057 -0.00032 -0.00089 1.90807 A13 2.02649 0.00001 -0.00006 0.00008 0.00002 2.02651 A14 2.31462 -0.00002 0.00005 -0.00008 -0.00003 2.31458 A15 1.94205 0.00002 0.00001 0.00001 0.00002 1.94207 A16 2.13309 -0.00001 0.00012 0.00010 0.00022 2.13332 A17 2.07776 -0.00001 0.00002 -0.00005 -0.00003 2.07773 A18 2.07222 0.00002 -0.00015 -0.00005 -0.00019 2.07203 A19 2.19918 0.00003 0.00002 -0.00003 -0.00001 2.19917 A20 1.83616 0.00001 -0.00003 -0.00002 -0.00005 1.83611 A21 2.24777 -0.00004 0.00003 0.00005 0.00007 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0.00098 0.00082 1.91012 A59 1.91962 0.00004 -0.00034 -0.00095 -0.00130 1.91833 A60 1.89981 -0.00002 -0.00021 -0.00042 -0.00063 1.89918 A61 1.92469 -0.00003 -0.00022 0.00004 -0.00029 1.92440 A62 2.10946 0.00017 -0.00094 0.00094 0.00000 2.10946 A63 1.98370 -0.00038 0.00082 0.00028 0.00111 1.98481 A64 2.20510 -0.00005 0.00122 -0.00571 -0.00450 2.20060 A65 1.80752 0.00005 -0.00002 -0.00014 -0.00016 1.80736 A66 2.01883 -0.00013 0.00028 -0.00077 -0.00049 2.01833 A67 1.81945 0.00008 -0.00034 0.00035 0.00001 1.81946 A68 2.08160 0.00008 -0.00033 -0.00016 -0.00048 2.08112 A69 1.80288 -0.00008 -0.00007 0.00028 0.00021 1.80309 A70 1.90518 0.00001 0.00042 0.00060 0.00102 1.90620 A71 2.05399 -0.00007 -0.00039 -0.00201 -0.00240 2.05159 A72 1.79791 -0.00007 0.00032 0.00071 0.00104 1.79895 A73 1.69560 0.00012 0.00165 0.00261 0.00425 1.69986 A74 2.05633 0.00015 0.00021 0.00155 0.00176 2.05809 A75 2.00267 0.00000 -0.00057 -0.00066 -0.00123 2.00144 A76 1.80654 -0.00015 -0.00100 -0.00203 -0.00304 1.80350 A77 2.07069 0.00008 -0.00032 0.00104 0.00071 2.07140 A78 1.83202 -0.00003 -0.00024 -0.00101 -0.00125 1.83078 A79 1.76820 -0.00009 0.00138 0.00110 0.00248 1.77068 A80 1.91828 -0.00010 0.00038 -0.00032 0.00006 1.91834 A81 2.03795 0.00001 -0.00026 0.00064 0.00037 2.03832 A82 1.80811 0.00014 -0.00104 -0.00192 -0.00295 1.80516 D1 -0.00237 0.00001 -0.00042 -0.00007 -0.00050 -0.00286 D2 -3.14153 0.00001 -0.00039 -0.00025 -0.00065 3.14101 D3 0.00068 0.00000 0.00046 0.00008 0.00054 0.00122 D4 3.13984 -0.00001 0.00043 0.00025 0.00068 3.14053 D5 0.01302 -0.00001 0.00087 -0.00005 0.00082 0.01384 D6 -3.14144 0.00001 0.00022 0.00065 0.00086 -3.14058 D7 -0.01619 -0.00000 -0.00103 0.00001 -0.00102 -0.01721 D8 -3.04940 -0.00001 0.00289 -0.00269 0.00018 -3.04922 D9 3.13748 -0.00002 -0.00042 -0.00065 -0.00106 3.13642 D10 0.10427 -0.00003 0.00350 -0.00334 0.00014 0.10441 D11 -3.11385 -0.00004 -0.00363 -0.00996 -0.01361 -3.12745 D12 1.09696 -0.00003 -0.00349 -0.00836 -0.01184 1.08512 D13 -0.95641 -0.00001 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-0.00077 -0.00071 -0.00148 -3.13954 D32 -0.00496 0.00003 -0.00038 0.00008 -0.00031 -0.00527 D33 3.01908 0.00000 -0.00021 0.00049 0.00028 3.01936 D34 0.14875 0.00002 0.00054 0.00015 0.00070 0.14945 D35 -0.13847 -0.00001 -0.00045 0.00047 0.00001 -0.13846 D36 -3.00879 0.00001 0.00030 0.00013 0.00042 -3.00837 D37 0.00293 -0.00000 -0.00025 -0.00004 -0.00029 0.00265 D38 -3.12322 0.00000 -0.00001 -0.00002 -0.00003 -3.12325 D39 0.00031 -0.00001 0.00016 0.00004 0.00021 0.00051 D40 -3.12661 0.00003 -0.00088 -0.00085 -0.00173 -3.12834 D41 0.01160 0.00002 0.00070 0.00003 0.00073 0.01233 D42 3.04343 0.00006 -0.00344 0.00266 -0.00080 3.04263 D43 3.14089 -0.00001 0.00157 0.00078 0.00235 -3.13994 D44 -0.11046 0.00003 -0.00257 0.00340 0.00082 -0.10964 D45 -1.58205 0.00004 -0.00326 0.00467 0.00141 -1.58064 D46 2.70031 0.00006 -0.00308 0.00487 0.00180 2.70210 D47 0.50001 0.00004 -0.00314 0.00451 0.00137 0.50138 D48 0.53871 -0.00003 -0.00442 0.00238 -0.00204 0.53667 D49 -1.46212 -0.00001 -0.00424 0.00258 -0.00165 -1.46378 D50 2.62076 -0.00002 -0.00430 0.00223 -0.00208 2.61869 D51 2.56127 -0.00001 -0.00330 0.00272 -0.00059 2.56068 D52 0.56044 0.00001 -0.00312 0.00292 -0.00021 0.56023 D53 -1.63986 -0.00000 -0.00319 0.00256 -0.00063 -1.64049 D54 1.97379 0.00006 0.00895 -0.00469 0.00426 1.97804 D55 -0.17714 0.00001 0.00949 -0.00314 0.00635 -0.17079 D56 -2.23949 0.00002 0.00901 -0.00446 0.00454 -2.23495 D57 -0.66231 0.00002 -0.00155 -0.00085 -0.00239 -0.66469 D58 -2.82055 0.00003 -0.00133 -0.00074 -0.00207 -2.82262 D59 1.29428 0.00004 -0.00211 -0.00060 -0.00271 1.29157 D60 1.38265 0.00000 -0.00118 -0.00050 -0.00167 1.38098 D61 -0.77559 0.00001 -0.00096 -0.00039 -0.00135 -0.77694 D62 -2.94394 0.00002 -0.00174 -0.00025 -0.00200 -2.94594 D63 -2.75838 0.00001 -0.00218 -0.00083 -0.00300 -2.76138 D64 1.36656 0.00002 -0.00196 -0.00072 -0.00268 1.36388 D65 -0.80179 0.00003 -0.00274 -0.00058 -0.00332 -0.80511 D66 -1.27632 0.00003 -0.00191 0.00876 0.00684 -1.26948 D67 3.07675 0.00003 -0.00235 0.00894 0.00661 3.08336 D68 0.93472 0.00004 -0.00140 0.00924 0.00784 0.94256 D69 2.64817 0.00008 0.00521 -0.00114 0.00406 2.65222 D70 0.58704 -0.00002 0.00705 -0.00106 0.00598 0.59302 D71 -1.50021 0.00001 0.00685 -0.00058 0.00627 -1.49395 D72 -1.51132 0.00010 0.00369 -0.00091 0.00278 -1.50854 D73 2.71074 -0.00000 0.00554 -0.00083 0.00470 2.71544 D74 0.62348 0.00003 0.00533 -0.00035 0.00498 0.62847 D75 0.68813 0.00005 0.00530 -0.00129 0.00401 0.69214 D76 -1.37300 -0.00005 0.00714 -0.00121 0.00593 -1.36707 D77 2.82294 -0.00002 0.00694 -0.00073 0.00622 2.82915 D78 3.13353 0.00001 -0.00283 0.00369 0.00084 3.13438 D79 1.12909 -0.00006 -0.00094 0.00374 0.00282 1.13190 D80 -1.02630 0.00001 -0.00220 0.00382 0.00162 -1.02468 D81 -2.46478 -0.00001 -0.00462 -0.00173 -0.00633 -2.47111 D82 0.80834 -0.00004 0.00023 -0.00493 -0.00468 0.80367 D83 -0.41368 -0.00002 -0.00606 -0.00176 -0.00784 -0.42153 D84 2.85944 -0.00005 -0.00121 -0.00496 -0.00619 2.85325 D85 1.67726 0.00005 -0.00597 -0.00185 -0.00782 1.66945 D86 -1.33280 0.00002 -0.00112 -0.00504 -0.00616 -1.33896 D87 -0.26216 0.00004 -0.01078 0.00258 -0.00819 -0.27035 D88 -2.39421 0.00014 -0.01121 0.00255 -0.00867 -2.40288 D89 1.81516 0.00004 -0.01109 0.00211 -0.00900 1.80616 D90 0.56938 0.00004 0.01321 0.00954 0.02275 0.59213 D91 2.87968 0.00009 0.01297 0.00861 0.02158 2.90127 D92 -1.31174 0.00008 0.01341 0.00916 0.02257 -1.28917 D93 -2.73970 -0.00002 -0.00530 -0.00334 -0.00864 -2.74834 D94 1.27033 0.00005 -0.00541 -0.00200 -0.00742 1.26291 D95 -0.84618 0.00006 -0.00570 -0.00291 -0.00861 -0.85479 D96 0.16730 -0.00012 -0.01043 -0.03472 -0.04516 0.12214 D97 -2.12720 -0.00021 -0.01071 -0.03594 -0.04664 -2.17384 D98 2.31117 -0.00007 -0.01017 -0.03467 -0.04485 2.26633 D99 1.32784 -0.00003 -0.00192 0.00534 0.00342 1.33126 D100 -0.82251 0.00007 -0.00201 0.00590 0.00389 -0.81862 D101 -2.69972 -0.00004 -0.00131 0.00788 0.00658 -2.69314 D102 2.66621 -0.00008 -0.00665 -0.02732 -0.03396 2.63225 D103 0.37310 -0.00004 -0.00656 -0.02641 -0.03297 0.34013 D104 -1.85816 -0.00002 -0.00508 -0.02490 -0.02998 -1.88815 D105 -3.10392 0.00004 -0.00038 0.00473 0.00435 -3.09957 D106 1.29471 -0.00001 -0.00022 0.00467 0.00445 1.29915 D107 -0.93710 -0.00006 -0.00002 0.00434 0.00432 -0.93278 D108 1.27944 0.00000 0.00161 -0.00500 -0.00338 1.27605 D109 -0.96590 -0.00001 0.00194 -0.00539 -0.00346 -0.96935 D110 3.12729 -0.00005 0.00268 -0.00480 -0.00212 3.12517 D111 3.12477 0.00009 0.00063 -0.02413 -0.02350 3.10127 D112 -0.97694 0.00009 0.00096 -0.02516 -0.02420 -1.00114 D113 1.28730 0.00016 0.00002 -0.02522 -0.02519 1.26211 D114 -2.72581 0.00004 -0.00205 0.02535 0.02329 -2.70252 D115 -0.44957 0.00007 -0.00151 0.02807 0.02656 -0.42301 D116 1.66153 0.00005 -0.00194 0.02663 0.02469 1.68623 Item Value Threshold Converged? Maximum Force 0.000385 0.002500 YES RMS Force 0.000070 0.001667 YES Maximum Displacement 0.306435 0.010000 NO RMS Displacement 0.079967 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361141 0.000000 3 C 6.946179 4.465655 0.000000 4 C 2.669780 2.121280 5.940167 0.000000 5 C 2.306911 3.517960 7.180458 1.410840 0.000000 6 C 2.224439 2.203719 5.174094 1.398220 2.383660 7 C 6.476442 4.083247 1.520371 5.607193 6.899375 8 C 5.943576 4.695972 2.560228 5.744685 6.877907 9 C 4.407379 3.769501 3.205939 4.394423 5.428086 10 C 4.427216 2.545683 3.371565 3.641830 4.889622 11 N 3.538301 4.285560 8.166383 2.419508 1.352257 12 N 1.337862 4.435898 7.606558 2.377601 1.347697 13 N 1.338746 3.524252 5.757627 2.444685 2.815634 14 N 4.030973 1.311922 5.578153 1.382355 2.557805 15 N 3.564836 1.385285 4.096662 2.206341 3.523553 16 O 6.479813 5.404056 3.756184 6.446283 7.561137 17 O 4.008784 4.641584 4.536686 4.769372 5.550643 18 O 12.539039 10.546778 7.351189 11.540303 12.368990 19 O 10.957529 9.365787 5.675669 10.313594 11.180909 20 O 8.744596 4.888357 3.829655 6.674544 7.902044 21 O 11.797327 8.801160 5.069666 10.453452 11.655953 22 O 12.934272 10.623000 6.739548 11.938671 12.966597 23 O 7.573127 4.843669 3.057807 6.043414 7.074861 24 O 9.681761 7.411412 3.247251 8.765362 9.876966 25 O 5.689751 2.768765 2.434406 4.457730 5.817456 26 O 7.765641 4.528668 1.453781 6.292288 7.597343 27 O 10.934991 8.412329 5.110704 9.690474 10.697637 28 O 9.790889 6.564086 3.578840 8.198828 9.388999 29 P 11.880039 9.760505 6.150029 10.912239 11.856115 30 P 8.229099 4.937700 2.648758 6.546391 7.744950 31 P 10.405535 7.652355 3.946438 9.146117 10.286504 32 H 1.087540 5.395342 7.609834 3.757050 3.270104 33 H 5.419901 1.079999 4.148054 3.177030 4.552185 34 H 7.713044 5.542731 1.093411 6.928808 8.120189 35 H 6.238385 4.108199 1.093019 5.303615 6.447578 36 H 7.428963 4.794888 2.143009 6.480757 7.812779 37 H 6.427678 5.526195 2.663651 6.442668 7.492601 38 H 4.247974 3.717814 2.962677 4.178991 5.142269 39 H 4.655829 3.090295 4.242659 4.062280 5.237603 40 H 3.835718 5.266763 9.012050 3.317562 2.038445 41 H 4.349862 4.098201 8.088902 2.628895 2.049194 42 H 7.434325 6.146542 3.899352 7.328764 8.479226 43 H 3.037671 4.368482 5.060917 4.091893 4.714635 44 H 11.997641 10.236741 7.282090 11.075072 11.820700 45 H 10.314176 8.684876 4.804259 9.697715 10.622756 46 H 8.444614 4.605553 4.348668 6.242650 7.390233 47 H 12.468302 9.654876 5.797447 11.232086 12.396431 6 7 8 9 10 6 C 0.000000 7 C 4.657799 0.000000 8 C 4.536132 1.543488 0.000000 9 C 3.106183 2.386251 1.537646 0.000000 10 C 2.553186 2.344558 2.370358 1.547465 0.000000 11 N 3.647589 7.986476 8.106293 6.698663 6.056240 12 N 2.681617 7.256195 6.944183 5.417462 5.192705 13 N 1.345340 5.177817 4.643105 3.111291 3.120350 14 N 2.295302 5.329636 5.833230 4.724666 3.663762 15 N 1.379031 3.481623 3.676140 2.525630 1.466711 16 O 5.181405 2.446034 1.415976 2.388879 2.903472 17 O 3.374093 3.646705 2.439801 1.390966 2.488398 18 O 11.283373 8.850850 9.528916 10.014910 10.461725 19 O 9.797410 7.092172 7.500436 8.084863 8.778336 20 O 6.693883 4.659946 6.106121 6.322544 5.654353 21 O 10.006409 6.238394 7.287830 8.241562 8.340864 22 O 11.468573 8.084529 8.791843 9.645958 10.094803 23 O 5.908507 4.365489 5.369225 5.368928 5.274422 24 O 8.136999 4.587066 5.286949 6.141141 6.596767 25 O 3.647715 1.441334 2.382060 2.374144 1.416259 26 O 5.790223 2.399577 3.803361 4.373932 4.090094 27 O 9.393381 6.585822 7.486049 8.057935 8.301919 28 O 7.924001 4.854759 6.108177 6.709199 6.565823 29 P 10.513195 7.602135 8.278454 8.931699 9.402720 30 P 6.324679 3.856525 5.146454 5.457980 5.167573 31 P 8.709733 5.311930 6.299963 7.072742 7.256400 32 H 3.212334 7.114619 6.377839 4.877695 5.145417 33 H 3.226920 3.807558 4.738054 4.138451 2.812047 34 H 6.091427 2.170857 2.838837 3.783708 4.243703 35 H 4.597168 2.177558 2.845234 2.996697 3.299837 36 H 5.564797 1.096148 2.186580 3.303593 3.110013 37 H 5.234460 2.212685 1.099079 2.192775 3.343460 38 H 3.029386 2.696133 2.147278 1.104138 2.152097 39 H 2.975436 2.970326 2.815557 2.176808 1.096754 40 H 4.421023 8.859153 8.886248 7.434683 6.911503 41 H 4.002122 7.987196 8.296576 6.981757 6.195227 42 H 6.095903 2.708222 1.949698 3.237304 3.728530 43 H 2.718014 4.276345 3.268536 1.912110 2.674020 44 H 10.858552 8.794052 9.404334 9.753212 10.235652 45 H 9.098153 6.178711 6.560782 7.219404 7.933503 46 H 6.450334 5.150685 6.527126 6.522151 5.785029 47 H 10.761062 7.002142 7.937248 8.912675 9.129351 11 12 13 14 15 11 N 0.000000 12 N 2.322988 0.000000 13 N 4.166927 2.410715 0.000000 14 N 3.070717 3.718434 3.589855 0.000000 15 N 4.625494 4.038740 2.456889 2.261757 0.000000 16 O 8.818165 7.556018 5.176186 6.566045 4.348992 17 O 6.892463 5.222614 2.830175 5.410151 3.267996 18 O 12.899335 12.839427 11.800508 11.097443 10.623316 19 O 11.930521 11.472347 10.131210 10.060684 9.150933 20 O 8.353300 8.853737 7.803039 5.623223 5.593454 21 O 12.363983 12.270463 10.713162 9.750989 8.907729 22 O 13.668435 13.424780 11.982013 11.436989 10.587363 23 O 7.658774 7.773794 6.743297 5.433395 5.129968 24 O 10.734245 10.283743 8.626713 8.354664 7.204507 25 O 6.844414 6.322087 4.421608 4.061796 2.322705 26 O 8.416101 8.242323 6.619405 5.617411 4.591616 27 O 11.297964 11.274626 10.048576 9.112007 8.546994 28 O 10.008805 10.116723 8.777295 7.414423 6.855671 29 P 12.512228 12.303415 11.016389 10.466206 9.741659 30 P 8.372499 8.505359 7.244169 5.763026 5.282707 31 P 11.003559 10.859205 9.379955 8.535956 7.710278 32 H 4.379512 2.057571 2.060029 5.117563 4.484686 33 H 5.201889 5.512895 4.506294 2.132113 2.142868 34 H 9.135549 8.452251 6.530341 6.639310 5.084861 35 H 7.417006 6.842952 5.149883 5.059506 3.713562 36 H 8.871680 8.209529 6.110204 6.089929 4.318458 37 H 8.726530 7.467145 5.202773 6.599301 4.507515 38 H 6.364148 5.156642 3.082888 4.532089 2.612939 39 H 6.404448 5.467252 3.384940 4.137862 2.098688 40 H 1.008911 2.505403 4.712461 4.070754 5.511292 41 H 1.008518 3.235188 4.771937 2.794294 4.730780 42 H 9.719299 8.504929 6.129323 7.358432 5.187036 43 H 6.066162 4.280861 1.923007 4.925890 2.996271 44 H 12.320863 12.257266 11.337833 10.701188 10.300257 45 H 11.443657 10.897205 9.419091 9.458832 8.400917 46 H 7.715569 8.416083 7.616222 5.138162 5.472826 47 H 13.111959 12.963090 11.405748 10.582785 9.709535 16 17 18 19 20 16 O 0.000000 17 O 2.701360 0.000000 18 O 10.755836 11.122520 0.000000 19 O 8.687739 9.077652 2.503617 0.000000 20 O 7.079884 7.700975 7.107098 6.717605 0.000000 21 O 8.162999 9.504138 4.573107 4.172470 4.763539 22 O 9.801815 10.770131 2.598570 2.657014 6.936308 23 O 6.672876 6.663453 5.731982 4.952170 2.630188 24 O 6.362581 7.303900 4.565608 2.874418 4.714922 25 O 3.048140 3.608027 9.625497 8.069411 4.474249 26 O 4.810604 5.752338 7.097860 5.852237 2.498642 27 O 8.667303 9.292001 2.559964 2.551131 4.718073 28 O 7.164915 8.067014 5.084464 4.586294 2.448210 29 P 9.430175 10.053327 1.588558 1.598280 6.342101 30 P 6.284926 6.835465 6.095202 5.319493 1.600509 31 P 7.361059 8.339371 4.067535 3.256418 4.017503 32 H 6.827391 4.203131 13.092137 11.404755 9.683248 33 H 5.415980 5.184116 10.220290 9.144006 4.066953 34 H 3.954604 4.981571 6.851637 4.979937 4.452160 35 H 4.207334 4.300694 7.173984 5.520191 3.988467 36 H 2.548134 4.422747 9.151605 7.439779 4.812238 37 H 2.085961 2.879150 8.963855 6.786693 6.464761 38 H 3.320528 2.077322 9.225843 7.348309 5.982351 39 H 2.794915 2.623755 11.472717 9.749299 6.438234 40 H 9.597778 7.511698 13.494011 12.541408 9.264088 41 H 9.051051 7.351254 12.624644 11.815130 7.824168 42 H 0.969558 3.606326 10.635626 8.543416 7.228320 43 H 3.618386 0.985644 11.466270 9.512394 7.924736 44 H 10.690414 10.820195 0.973037 2.529864 7.129740 45 H 7.721948 8.217949 3.345184 0.986669 6.240615 46 H 7.549526 7.865830 7.387196 7.128781 0.971987 47 H 8.820011 10.130248 4.091423 3.840071 5.669444 21 22 23 24 25 21 O 0.000000 22 O 2.853518 0.000000 23 O 4.877225 6.108219 0.000000 24 O 2.645553 3.532767 3.611094 0.000000 25 O 7.121983 9.093542 4.486545 5.651146 0.000000 26 O 4.371812 6.460091 2.626725 3.292568 2.840660 27 O 2.556868 2.557755 3.695248 2.560596 7.314644 28 O 2.464425 4.523029 2.638856 2.627506 5.367936 29 P 3.263052 1.480881 5.082826 3.122489 8.504596 30 P 4.040883 5.906505 1.474323 3.291646 4.059739 31 P 1.586971 3.090199 3.453037 1.487904 6.153827 32 H 12.484643 13.486917 8.372476 10.250712 6.465109 33 H 8.132947 10.150850 4.528081 7.011290 2.487775 34 H 4.539060 6.007206 3.520497 2.482739 3.388084 35 H 5.588638 6.943488 2.563113 3.541184 2.700866 36 H 6.025965 8.098979 4.982304 4.730551 2.053960 37 H 6.998808 8.202427 5.396814 4.786683 3.310277 38 H 7.894466 9.089226 4.635107 5.666056 2.748924 39 H 9.112296 10.976709 6.311209 7.465439 2.073548 40 H 13.198628 14.379612 8.432425 11.501451 7.763737 41 H 12.031122 13.417573 7.338691 10.581180 6.796942 42 H 7.804349 9.464154 6.935586 6.142025 3.583549 43 H 10.083738 11.312117 6.817112 7.871242 3.971892 44 H 5.180779 3.423271 5.472823 4.759954 9.500867 45 H 3.840857 2.971436 4.508947 2.046593 7.218945 46 H 5.558824 7.526943 2.646196 5.378682 4.759138 47 H 0.988580 2.016978 5.535934 2.977244 7.960480 26 27 28 29 30 26 O 0.000000 27 O 4.639330 0.000000 28 O 2.548599 2.538901 0.000000 29 P 5.946713 1.654224 4.069240 0.000000 30 P 1.590593 3.680730 1.658020 5.195808 0.000000 31 P 3.411569 1.637902 1.596498 2.756652 2.901028 32 H 8.550771 11.594012 10.578922 12.432031 9.064620 33 H 3.910222 7.957288 5.904131 9.383889 4.338110 34 H 2.068393 4.716817 3.561839 5.531811 3.109691 35 H 2.084082 5.112674 3.880050 6.137299 2.715546 36 H 2.592358 6.799694 4.916944 7.808412 4.178080 37 H 4.058541 7.097449 6.063942 7.697604 5.288224 38 H 4.160948 7.396783 6.267966 8.248182 4.982240 39 H 4.899434 9.265810 7.428929 10.361650 6.083948 40 H 9.318017 12.017808 10.855681 13.176686 9.234463 41 H 8.164672 10.982664 9.622347 12.274346 8.002910 42 H 4.877711 8.546680 7.081487 9.232663 6.408544 43 H 6.197343 9.687591 8.478321 10.496702 7.132119 44 H 7.122461 2.867275 5.294915 2.163228 6.065868 45 H 5.085753 2.610651 4.135133 2.139577 4.763977 46 H 3.176781 5.159328 3.172567 6.793581 2.136831 47 H 5.239515 2.602183 3.302056 2.787819 4.869367 31 32 33 34 35 31 P 0.000000 32 H 11.078987 0.000000 33 H 7.107484 6.437364 0.000000 34 H 3.479705 8.282233 5.239452 0.000000 35 H 4.251339 6.902049 3.998811 1.783595 0.000000 36 H 5.361488 8.062771 4.340485 2.508623 3.067273 37 H 5.981465 6.757414 5.592156 2.547434 2.872227 38 H 6.589364 4.750820 4.150456 3.539211 2.399897 39 H 8.132430 5.300385 3.327964 5.045077 4.321122 40 H 11.800962 4.485544 6.199885 9.947101 8.212915 41 H 10.716469 5.268347 4.874175 9.093006 7.374854 42 H 7.156048 7.772121 6.033003 3.882167 4.533350 43 H 8.841688 3.228957 5.086522 5.615394 4.659407 44 H 4.406305 12.527871 9.996793 6.854045 6.962615 45 H 2.798161 10.763031 8.457203 4.044824 4.722634 46 H 4.702035 9.419403 3.859238 5.070524 4.290509 47 H 2.123139 13.112071 9.030722 5.155335 6.256157 36 37 38 39 40 36 H 0.000000 37 H 2.787056 0.000000 38 H 3.757479 2.414755 0.000000 39 H 3.456128 3.869933 3.047935 0.000000 40 H 9.774276 9.453585 7.064062 7.245858 0.000000 41 H 8.825151 8.946882 6.628046 6.589225 1.744728 42 H 2.472187 2.298472 4.054022 3.642612 10.515567 43 H 5.131382 3.724243 2.292393 2.829392 6.629703 44 H 9.206771 8.837548 8.892474 11.278633 12.866255 45 H 6.508653 5.840692 6.543173 8.875243 12.090564 46 H 5.443369 6.923695 6.104280 6.595508 8.604595 47 H 6.815351 7.537650 8.523134 9.918411 13.917188 41 42 43 44 45 41 H 0.000000 42 H 9.912128 0.000000 43 H 6.602061 4.550360 0.000000 44 H 12.072471 10.651347 11.094948 0.000000 45 H 11.356046 7.560595 8.702505 3.389009 0.000000 46 H 7.121734 7.802747 7.970334 7.306079 6.718078 47 H 12.801126 8.425694 10.723854 4.817717 3.669984 46 47 46 H 0.000000 47 H 6.418141 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.085511 -0.508178 2.031878 2 6 0 -3.550207 -0.790393 -1.505371 3 6 0 0.206373 1.297333 -0.292281 4 6 0 -4.994331 -1.569911 -0.161241 5 6 0 -5.947794 -2.297226 0.581988 6 6 0 -4.677348 -0.297058 0.322893 7 6 0 -0.910038 2.228374 -0.737608 8 6 0 -1.564304 3.000587 0.427714 9 6 0 -2.702817 2.047232 0.826786 10 6 0 -3.145117 1.541137 -0.567089 11 7 0 -6.359723 -3.531678 0.214511 12 7 0 -6.481765 -1.738301 1.685965 13 7 0 -5.196628 0.283837 1.419638 14 7 0 -4.276014 -1.864714 -1.304927 15 7 0 -3.731220 0.196724 -0.550462 16 8 0 -2.147228 4.211776 -0.017495 17 8 0 -3.689636 2.674022 1.580514 18 8 0 6.351013 -2.101357 1.883101 19 8 0 4.854128 -0.222710 2.588875 20 8 0 1.107021 -1.395796 -2.861746 21 8 0 5.111971 0.766747 -1.456369 22 8 0 6.769325 0.224476 0.802323 23 8 0 1.048091 -1.641943 -0.243765 24 8 0 3.346626 1.043517 0.494504 25 8 0 -1.973462 1.480935 -1.360429 26 8 0 0.741668 0.654620 -1.481339 27 8 0 4.678823 -1.124509 0.208896 28 8 0 3.007083 -0.506978 -1.599407 29 15 0 5.774728 -0.710307 1.376751 30 15 0 1.386445 -0.797359 -1.403862 31 15 0 3.978936 0.162238 -0.524019 32 1 0 -6.544889 -0.099971 2.929142 33 1 0 -2.851894 -0.641536 -2.315679 34 1 0 1.020393 1.852656 0.181573 35 1 0 -0.155552 0.528799 0.395510 36 1 0 -0.515364 2.921806 -1.489223 37 1 0 -0.871526 3.171399 1.263690 38 1 0 -2.251109 1.191832 1.359114 39 1 0 -3.868614 2.241827 -1.001203 40 1 0 -6.961128 -4.047120 0.839437 41 1 0 -5.891033 -4.012235 -0.538153 42 1 0 -1.432491 4.834824 -0.219992 43 1 0 -4.363452 1.980714 1.772316 44 1 0 5.722388 -2.594167 2.438772 45 1 0 4.184387 0.420139 2.254647 46 1 0 0.629353 -2.239049 -2.787478 47 1 0 5.949535 0.836638 -0.935896 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2217577 0.0517288 0.0489711 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4013.2771351339 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67123021 A.U. after 12 cycles Convg = 0.6161D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001172394 RMS 0.000181164 Step number 50 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.22D-01 RLast= 2.10D-01 DXMaxT set to 2.83D-01 Eigenvalues --- -0.03461 0.00028 0.00128 0.00403 0.00457 Eigenvalues --- 0.00563 0.00743 0.00954 0.01238 0.01329 Eigenvalues --- 0.01424 0.01970 0.02117 0.02196 0.02247 Eigenvalues --- 0.02399 0.02562 0.02868 0.02953 0.03018 Eigenvalues --- 0.03155 0.03233 0.03481 0.03861 0.04284 Eigenvalues --- 0.04491 0.04916 0.04967 0.05221 0.05272 Eigenvalues --- 0.05316 0.05498 0.05631 0.05672 0.05864 Eigenvalues --- 0.06067 0.06228 0.06320 0.06475 0.07319 Eigenvalues --- 0.07747 0.08992 0.09432 0.10362 0.11815 Eigenvalues --- 0.12764 0.13324 0.13769 0.14053 0.14385 Eigenvalues --- 0.15067 0.15374 0.15508 0.15591 0.15906 Eigenvalues --- 0.15999 0.16001 0.16008 0.16103 0.16136 Eigenvalues --- 0.16224 0.16539 0.16600 0.17106 0.17617 Eigenvalues --- 0.17880 0.18572 0.19129 0.20076 0.20470 Eigenvalues --- 0.21295 0.21769 0.22460 0.23253 0.23497 Eigenvalues --- 0.23701 0.24003 0.24377 0.24882 0.24994 Eigenvalues --- 0.25179 0.25311 0.26075 0.26985 0.28229 Eigenvalues --- 0.28893 0.29766 0.33304 0.33571 0.33928 Eigenvalues --- 0.34083 0.34109 0.34277 0.34676 0.35313 Eigenvalues --- 0.38852 0.39637 0.39750 0.40955 0.41723 Eigenvalues --- 0.43300 0.44018 0.44220 0.44608 0.46879 Eigenvalues --- 0.49507 0.50195 0.51128 0.51169 0.51640 Eigenvalues --- 0.52436 0.53345 0.54142 0.55253 0.56330 Eigenvalues --- 0.59278 0.61321 0.62221 0.64582 0.69222 Eigenvalues --- 0.71984 0.74197 0.76829 0.78391 0.79585 Eigenvalues --- 0.88830 0.92812 0.95100 0.97797 0.98527 Eigenvalues --- 0.99128 0.99437 0.99874 1.00878 1.01213 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.034613 Eigenvector: 1 R1 -0.00221 R2 -0.00426 R3 -0.00157 R4 -0.01737 R5 0.00633 R6 -0.00558 R7 -0.06176 R8 0.01294 R9 0.00905 R10 0.03749 R11 -0.00747 R12 0.01165 R13 0.01504 R14 0.00295 R15 0.00312 R16 -0.04039 R17 -0.02143 R18 -0.11674 R19 -0.04237 R20 -0.00463 R21 0.16015 R22 0.03546 R23 0.00322 R24 0.01628 R25 0.03659 R26 0.01946 R27 -0.05437 R28 0.01684 R29 -0.00648 R30 -0.00432 R31 -0.00339 R32 0.00079 R33 -0.01380 R34 0.01639 R35 0.01105 R36 0.00490 R37 -0.06931 R38 0.01319 R39 0.00652 R40 0.03350 R41 -0.03149 R42 -0.01361 R43 0.00468 R44 -0.04977 R45 0.00139 R46 -0.02273 R47 -0.00772 R48 0.00402 R49 0.00745 A1 -0.00977 A2 0.00818 A3 0.00155 A4 0.00051 A5 0.06197 A6 -0.06312 A7 0.05200 A8 -0.02198 A9 -0.00433 A10 -0.04369 A11 0.03264 A12 -0.01398 A13 -0.00903 A14 0.01570 A15 -0.00655 A16 0.01853 A17 -0.00627 A18 -0.01263 A19 0.01355 A20 -0.00107 A21 -0.01153 A22 -0.12261 A23 0.04588 A24 0.02429 A25 0.02478 A26 0.02110 A27 0.01370 A28 0.00960 A29 0.04498 A30 -0.01195 A31 0.00399 A32 -0.03183 A33 -0.01265 A34 -0.09682 A35 -0.00883 A36 0.00421 A37 0.04545 A38 0.00345 A39 0.03831 A40 0.09033 A41 -0.00142 A42 -0.00524 A43 -0.13437 A44 0.01901 A45 0.02894 A46 -0.00394 A47 0.02155 A48 -0.01153 A49 0.00808 A50 0.00343 A51 -0.00020 A52 0.00723 A53 -0.07911 A54 0.06983 A55 -0.01132 A56 0.16326 A57 -0.09358 A58 -0.03467 A59 -0.00055 A60 0.04648 A61 -0.00661 A62 -0.09948 A63 0.18812 A64 -0.06766 A65 -0.03396 A66 0.02932 A67 0.00602 A68 -0.00848 A69 -0.03072 A70 0.03259 A71 -0.01888 A72 -0.00806 A73 0.06368 A74 -0.01008 A75 -0.05758 A76 0.05243 A77 0.01359 A78 0.03633 A79 0.07279 A80 -0.01986 A81 0.01278 A82 -0.12926 D1 -0.02188 D2 0.00156 D3 0.03080 D4 0.00734 D5 0.03913 D6 -0.02005 D7 -0.00337 D8 0.00972 D9 0.05120 D10 0.06429 D11 0.05524 D12 0.07293 D13 0.01491 D14 0.02148 D15 0.03917 D16 -0.01885 D17 -0.01563 D18 0.00206 D19 -0.05596 D20 -0.07647 D21 -0.05511 D22 -0.03170 D23 -0.00259 D24 0.02449 D25 0.01985 D26 0.04693 D27 -0.01474 D28 0.07816 D29 -0.03256 D30 0.06034 D31 -0.08283 D32 -0.06123 D33 0.03524 D34 0.01226 D35 0.00831 D36 -0.01468 D37 -0.00867 D38 0.01716 D39 -0.01087 D40 -0.12600 D41 -0.03400 D42 -0.05981 D43 0.06262 D44 0.03682 D45 0.01114 D46 -0.01664 D47 -0.02632 D48 0.01196 D49 -0.01582 D50 -0.02550 D51 0.05252 D52 0.02474 D53 0.01506 D54 -0.03580 D55 0.07095 D56 0.02731 D57 -0.06649 D58 -0.05576 D59 -0.10171 D60 -0.00993 D61 0.00080 D62 -0.04515 D63 -0.04325 D64 -0.03252 D65 -0.07847 D66 0.00048 D67 -0.03516 D68 0.00991 D69 -0.01120 D70 0.10396 D71 0.07313 D72 -0.06427 D73 0.05089 D74 0.02006 D75 0.02301 D76 0.13816 D77 0.10734 D78 -0.03529 D79 0.06616 D80 -0.00776 D81 0.12105 D82 0.14391 D83 0.08317 D84 0.10603 D85 0.05086 D86 0.07372 D87 -0.14733 D88 -0.18010 D89 -0.13872 D90 0.10333 D91 0.08480 D92 0.14632 D93 -0.13894 D94 -0.14126 D95 -0.15389 D96 0.08527 D97 0.12092 D98 0.05004 D99 0.03933 D100 0.02639 D101 0.12985 D102 0.12461 D103 0.16566 D104 0.20499 D105 -0.01230 D106 0.03306 D107 0.04388 D108 -0.00211 D109 -0.03098 D110 0.04402 D111 0.22946 D112 0.22067 D113 0.20951 D114 -0.02772 D115 0.06022 D116 -0.05187 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.20495 -0.20495 Cosine: 0.992 > 0.500 Length: 1.146 GDIIS step was calculated using 2 of the last 30 vectors. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.896 Iteration 1 RMS(Cart)= 0.13361321 RMS(Int)= 0.00178893 Iteration 2 RMS(Cart)= 0.00559317 RMS(Int)= 0.00003528 Iteration 3 RMS(Cart)= 0.00000831 RMS(Int)= 0.00003513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003513 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52819 0.00007 -0.00001 0.00147 0.00146 2.52965 R2 2.52986 0.00010 0.00001 0.00173 0.00173 2.53160 R3 2.05515 -0.00001 -0.00000 0.00045 0.00045 2.05560 R4 2.47917 0.00007 -0.00006 0.00055 0.00051 2.47969 R5 2.61781 0.00012 0.00005 0.00074 0.00080 2.61861 R6 2.04090 0.00002 -0.00000 0.00082 0.00082 2.04172 R7 2.87308 0.00020 0.00003 0.00471 0.00473 2.87782 R8 2.74725 0.00027 -0.00021 -0.00221 -0.00243 2.74482 R9 2.06625 -0.00001 -0.00003 -0.00217 -0.00220 2.06405 R10 2.06551 -0.00023 -0.00000 -0.00829 -0.00829 2.05722 R11 2.66610 -0.00001 -0.00004 -0.00110 -0.00115 2.66496 R12 2.64225 -0.00009 0.00004 -0.00056 -0.00055 2.64171 R13 2.61227 0.00003 0.00003 -0.00177 -0.00175 2.61053 R14 2.55539 0.00001 0.00001 0.00010 0.00011 2.55551 R15 2.54678 0.00005 0.00001 0.00036 0.00037 2.54715 R16 2.54233 0.00033 -0.00008 0.00298 0.00291 2.54523 R17 2.60599 0.00001 -0.00002 0.00176 0.00174 2.60773 R18 2.91677 0.00030 -0.00026 0.00867 0.00841 2.92518 R19 2.72373 0.00029 -0.00008 0.00426 0.00418 2.72791 R20 2.07142 0.00005 0.00002 0.00145 0.00147 2.07289 R21 2.90573 -0.00057 0.00029 -0.01829 -0.01803 2.88770 R22 2.67581 -0.00013 0.00009 -0.00439 -0.00430 2.67151 R23 2.07696 -0.00000 0.00003 -0.00016 -0.00013 2.07682 R24 2.92428 -0.00016 0.00000 0.00175 0.00179 2.92607 R25 2.62854 -0.00044 0.00003 -0.00416 -0.00413 2.62441 R26 2.08652 -0.00008 -0.00002 0.00026 0.00025 2.08677 R27 2.77168 0.00005 -0.00020 0.00451 0.00431 2.77599 R28 2.67634 0.00000 0.00016 -0.00014 0.00004 2.67638 R29 2.07256 0.00003 -0.00001 0.00103 0.00102 2.07359 R30 1.90657 -0.00001 -0.00000 0.00067 0.00067 1.90723 R31 1.90582 -0.00001 -0.00001 0.00061 0.00060 1.90643 R32 1.83220 0.00002 0.00001 -0.00042 -0.00042 1.83178 R33 1.86260 -0.00004 -0.00004 -0.00087 -0.00090 1.86169 R34 3.00194 -0.00011 0.00011 -0.00208 -0.00197 2.99997 R35 1.83877 -0.00007 0.00003 -0.00173 -0.00170 1.83707 R36 3.02031 0.00014 0.00004 -0.00093 -0.00089 3.01942 R37 1.86453 -0.00002 -0.00017 0.00761 0.00744 1.87198 R38 3.02452 -0.00028 0.00009 -0.00347 -0.00338 3.02114 R39 1.83679 -0.00003 0.00002 -0.00094 -0.00092 1.83587 R40 2.99894 -0.00014 0.00010 -0.00409 -0.00399 2.99495 R41 1.86814 0.00010 -0.00002 0.00330 0.00328 1.87143 R42 2.79846 0.00006 -0.00000 0.00133 0.00133 2.79979 R43 2.78607 -0.00008 0.00001 -0.00148 -0.00146 2.78460 R44 2.81173 0.00012 -0.00018 0.00367 0.00349 2.81522 R45 3.00578 0.00008 -0.00019 -0.00115 -0.00134 3.00445 R46 3.12603 0.00003 -0.00025 0.00171 0.00146 3.12749 R47 3.09519 0.00013 0.00027 0.00377 0.00404 3.09923 R48 3.13320 0.00002 0.00008 -0.00241 -0.00234 3.13087 R49 3.01694 -0.00014 0.00004 -0.00302 -0.00297 3.01397 A1 2.24258 -0.00001 -0.00002 -0.00083 -0.00085 2.24173 A2 2.01898 -0.00002 0.00001 -0.00075 -0.00074 2.01824 A3 2.02162 0.00002 0.00001 0.00159 0.00159 2.02322 A4 1.98877 -0.00009 0.00003 0.00179 0.00176 1.99053 A5 2.19595 -0.00011 0.00005 -0.01134 -0.01140 2.18454 A6 2.09840 0.00021 -0.00008 0.00984 0.00964 2.10804 A7 1.87710 -0.00024 0.00031 -0.00377 -0.00353 1.87357 A8 1.94185 0.00001 0.00058 0.01010 0.01067 1.95251 A9 1.95169 0.00000 -0.00025 -0.00927 -0.00958 1.94211 A10 1.88060 0.00017 -0.00073 0.01164 0.01088 1.89148 A11 1.90260 0.00005 0.00024 -0.00873 -0.00858 1.89402 A12 1.90807 0.00001 -0.00016 0.00037 0.00025 1.90833 A13 2.02651 -0.00002 0.00000 0.00031 0.00032 2.02683 A14 2.31458 -0.00002 -0.00001 -0.00323 -0.00323 2.31135 A15 1.94207 0.00004 0.00000 0.00296 0.00294 1.94501 A16 2.13332 -0.00007 0.00004 -0.00281 -0.00278 2.13053 A17 2.07773 0.00001 -0.00001 -0.00001 -0.00002 2.07770 A18 2.07203 0.00006 -0.00004 0.00270 0.00266 2.07469 A19 2.19917 0.00010 -0.00000 0.00080 0.00079 2.19996 A20 1.83611 0.00001 -0.00001 -0.00124 -0.00129 1.83483 A21 2.24785 -0.00011 0.00001 0.00034 0.00034 2.24819 A22 1.97849 0.00020 -0.00012 0.01909 0.01903 1.99753 A23 1.92920 -0.00008 -0.00050 -0.00931 -0.00984 1.91935 A24 1.90059 -0.00007 0.00023 -0.00727 -0.00712 1.89347 A25 1.84725 -0.00010 0.00008 0.00027 0.00033 1.84758 A26 1.93244 -0.00002 0.00021 -0.00128 -0.00107 1.93137 A27 1.87278 0.00006 0.00010 -0.00245 -0.00240 1.87038 A28 1.77176 -0.00002 0.00003 0.00481 0.00475 1.77650 A29 1.94450 -0.00008 0.00015 -0.00168 -0.00150 1.94300 A30 1.96581 0.00005 0.00011 0.00037 0.00049 1.96631 A31 1.88297 -0.00002 -0.00013 -0.00790 -0.00800 1.87497 A32 1.94514 0.00004 -0.00006 0.00172 0.00167 1.94681 A33 1.94519 0.00003 -0.00009 0.00241 0.00230 1.94748 A34 1.75242 0.00028 -0.00031 0.01039 0.01000 1.76243 A35 1.96768 0.00002 -0.00008 -0.00446 -0.00447 1.96321 A36 1.87816 0.00004 0.00012 0.00795 0.00797 1.88614 A37 2.01827 -0.00027 0.00015 -0.00810 -0.00793 2.01034 A38 1.87321 -0.00002 0.00003 0.00580 0.00574 1.87895 A39 1.95853 -0.00001 0.00007 -0.00838 -0.00829 1.95024 A40 1.98644 -0.00058 0.00032 -0.00393 -0.00374 1.98270 A41 1.85669 -0.00004 -0.00020 0.00188 0.00163 1.85832 A42 1.91361 0.00009 -0.00006 -0.00379 -0.00387 1.90974 A43 1.87337 0.00057 -0.00033 0.02095 0.02067 1.89404 A44 1.90338 0.00004 0.00017 -0.01041 -0.01027 1.89311 A45 1.92962 -0.00007 0.00008 -0.00395 -0.00385 1.92577 A46 2.07104 0.00000 -0.00002 -0.00054 -0.00057 2.07047 A47 2.09005 -0.00004 0.00004 -0.00273 -0.00271 2.08734 A48 2.08961 0.00003 -0.00003 0.00079 0.00073 2.09035 A49 2.06664 0.00005 0.00000 0.00090 0.00090 2.06754 A50 1.95374 -0.00014 0.00002 -0.00115 -0.00114 1.95260 A51 1.81239 0.00002 -0.00002 -0.00225 -0.00225 1.81014 A52 1.84529 0.00003 -0.00001 -0.00133 -0.00133 1.84396 A53 2.20573 0.00073 -0.00035 0.00727 0.00691 2.21264 A54 2.22629 -0.00076 0.00034 -0.00632 -0.00599 2.22029 A55 1.88795 -0.00004 -0.00000 -0.00291 -0.00291 1.88504 A56 1.84781 -0.00072 0.00020 -0.02047 -0.02027 1.82754 A57 1.97268 0.00020 -0.00005 0.01180 0.01175 1.98443 A58 1.91012 0.00001 0.00015 0.01144 0.01159 1.92170 A59 1.91833 0.00000 -0.00024 0.00229 0.00205 1.92038 A60 1.89918 -0.00001 -0.00012 -0.01122 -0.01134 1.88784 A61 1.92440 -0.00005 -0.00005 -0.00008 -0.00022 1.92418 A62 2.10946 0.00048 0.00000 0.01093 0.01093 2.12039 A63 1.98481 -0.00117 0.00020 -0.02338 -0.02317 1.96164 A64 2.20060 0.00022 -0.00083 0.01595 0.01512 2.21572 A65 1.80736 0.00010 -0.00003 0.00266 0.00263 1.80999 A66 2.01833 -0.00018 -0.00009 -0.00884 -0.00895 2.00938 A67 1.81946 0.00022 0.00000 -0.00363 -0.00366 1.81580 A68 2.08112 0.00010 -0.00009 0.00282 0.00272 2.08384 A69 1.80309 -0.00021 0.00004 0.01198 0.01201 1.81510 A70 1.90620 -0.00002 0.00019 -0.00360 -0.00347 1.90273 A71 2.05159 -0.00004 -0.00044 0.00042 -0.00002 2.05157 A72 1.79895 -0.00011 0.00019 -0.00391 -0.00373 1.79522 A73 1.69986 -0.00013 0.00078 -0.00086 -0.00009 1.69977 A74 2.05809 0.00019 0.00032 0.00608 0.00641 2.06450 A75 2.00144 0.00017 -0.00023 0.00291 0.00269 2.00413 A76 1.80350 -0.00016 -0.00056 -0.00695 -0.00751 1.79599 A77 2.07140 0.00010 0.00013 -0.00248 -0.00239 2.06902 A78 1.83078 -0.00002 -0.00023 -0.00357 -0.00379 1.82699 A79 1.77068 -0.00047 0.00046 -0.00686 -0.00640 1.76428 A80 1.91834 -0.00017 0.00001 -0.00345 -0.00348 1.91487 A81 2.03832 0.00007 0.00007 -0.00241 -0.00239 2.03593 A82 1.80516 0.00052 -0.00054 0.02194 0.02139 1.82655 D1 -0.00286 0.00003 -0.00009 0.00453 0.00444 0.00158 D2 3.14101 0.00003 -0.00012 0.00289 0.00278 -3.13940 D3 0.00122 -0.00002 0.00010 -0.00033 -0.00023 0.00099 D4 3.14053 -0.00001 0.00013 0.00131 0.00144 -3.14122 D5 0.01384 -0.00006 0.00015 -0.00410 -0.00392 0.00992 D6 -3.14058 0.00003 0.00016 0.02223 0.02218 -3.11840 D7 -0.01721 0.00003 -0.00019 -0.00412 -0.00431 -0.02152 D8 -3.04922 0.00004 0.00003 -0.00008 -0.00001 -3.04924 D9 3.13642 -0.00005 -0.00020 -0.02867 -0.02899 3.10743 D10 0.10441 -0.00003 0.00003 -0.02462 -0.02469 0.07972 D11 -3.12745 -0.00011 -0.00250 0.00243 -0.00008 -3.12753 D12 1.08512 -0.00006 -0.00218 -0.00408 -0.00618 1.07894 D13 -0.96806 -0.00004 -0.00214 0.00870 0.00653 -0.96153 D14 -1.07173 -0.00004 -0.00287 0.01993 0.01705 -1.05468 D15 3.14085 0.00001 -0.00254 0.01342 0.01095 -3.13139 D16 1.08766 0.00003 -0.00251 0.02619 0.02367 1.11133 D17 1.06748 -0.00002 -0.00284 0.02106 0.01816 1.08565 D18 -1.00313 0.00003 -0.00252 0.01455 0.01206 -0.99107 D19 -3.05631 0.00005 -0.00248 0.02732 0.02478 -3.03153 D20 -2.63654 0.00015 0.01736 0.09199 0.10933 -2.52721 D21 1.55163 0.00018 0.01690 0.07569 0.09257 1.64419 D22 -0.51731 0.00004 0.01738 0.07348 0.09089 -0.42642 D23 3.12415 -0.00002 0.00011 -0.00650 -0.00637 3.11777 D24 -0.00117 -0.00003 0.00016 0.00197 0.00214 0.00097 D25 -0.02504 -0.00002 0.00034 0.00067 0.00100 -0.02404 D26 3.13283 -0.00003 0.00039 0.00915 0.00951 -3.14084 D27 -0.00048 0.00005 -0.00016 0.00247 0.00230 0.00183 D28 3.13083 -0.00005 0.00012 -0.00793 -0.00779 3.12304 D29 -3.13607 0.00004 -0.00034 -0.00317 -0.00352 -3.13959 D30 -0.00477 -0.00005 -0.00005 -0.01357 -0.01361 -0.01838 D31 -3.13954 0.00006 -0.00027 0.00406 0.00378 -3.13576 D32 -0.00527 0.00006 -0.00006 0.01096 0.01088 0.00562 D33 3.01936 -0.00002 0.00005 -0.00152 -0.00146 3.01790 D34 0.14945 0.00001 0.00013 0.00850 0.00863 0.15807 D35 -0.13846 -0.00001 0.00000 -0.00999 -0.00999 -0.14845 D36 -3.00837 0.00002 0.00008 0.00003 0.00010 -3.00827 D37 0.00265 -0.00000 -0.00005 -0.00509 -0.00515 -0.00250 D38 -3.12325 -0.00001 -0.00000 0.00314 0.00314 -3.12010 D39 0.00051 -0.00002 0.00004 -0.00326 -0.00322 -0.00271 D40 -3.12834 0.00009 -0.00032 0.00962 0.00929 -3.11905 D41 0.01233 0.00002 0.00013 0.01031 0.01041 0.02275 D42 3.04263 0.00012 -0.00015 0.00734 0.00717 3.04980 D43 -3.13994 -0.00008 0.00043 -0.00048 -0.00005 -3.13999 D44 -0.10964 0.00003 0.00015 -0.00345 -0.00330 -0.11294 D45 -1.58064 -0.00004 0.00026 -0.01456 -0.01432 -1.59495 D46 2.70210 0.00004 0.00033 -0.00734 -0.00702 2.69509 D47 0.50138 0.00002 0.00025 -0.00952 -0.00928 0.49210 D48 0.53667 -0.00008 -0.00037 -0.01458 -0.01493 0.52175 D49 -1.46378 -0.00001 -0.00030 -0.00736 -0.00762 -1.47140 D50 2.61869 -0.00002 -0.00038 -0.00953 -0.00989 2.60880 D51 2.56068 -0.00008 -0.00011 -0.01796 -0.01810 2.54257 D52 0.56023 -0.00001 -0.00004 -0.01074 -0.01080 0.54943 D53 -1.64049 -0.00002 -0.00012 -0.01291 -0.01307 -1.65356 D54 1.97804 0.00016 0.00078 0.02167 0.02240 2.00045 D55 -0.17079 0.00003 0.00117 0.00370 0.00481 -0.16598 D56 -2.23495 0.00007 0.00083 0.00624 0.00705 -2.22790 D57 -0.66469 0.00003 -0.00044 0.01903 0.01858 -0.64611 D58 -2.82262 0.00017 -0.00038 0.02443 0.02405 -2.79856 D59 1.29157 0.00014 -0.00050 0.03234 0.03187 1.32344 D60 1.38098 -0.00008 -0.00031 0.01628 0.01595 1.39692 D61 -0.77694 0.00006 -0.00025 0.02168 0.02141 -0.75553 D62 -2.94594 0.00003 -0.00037 0.02959 0.02923 -2.91671 D63 -2.76138 -0.00003 -0.00055 0.01505 0.01449 -2.74689 D64 1.36388 0.00011 -0.00049 0.02045 0.01996 1.38384 D65 -0.80511 0.00008 -0.00061 0.02836 0.02777 -0.77734 D66 -1.26948 -0.00001 0.00126 0.01891 0.02013 -1.24935 D67 3.08336 0.00007 0.00121 0.01832 0.01957 3.10293 D68 0.94256 0.00001 0.00144 0.01997 0.02141 0.96397 D69 2.65222 0.00033 0.00075 0.00721 0.00793 2.66015 D70 0.59302 -0.00002 0.00110 -0.01760 -0.01652 0.57650 D71 -1.49395 0.00004 0.00115 -0.01193 -0.01079 -1.50474 D72 -1.50854 0.00041 0.00051 0.00465 0.00514 -1.50341 D73 2.71544 0.00006 0.00086 -0.02016 -0.01931 2.69613 D74 0.62847 0.00012 0.00092 -0.01449 -0.01358 0.61489 D75 0.69214 0.00017 0.00074 -0.00769 -0.00699 0.68515 D76 -1.36707 -0.00017 0.00109 -0.03250 -0.03144 -1.39851 D77 2.82915 -0.00012 0.00114 -0.02683 -0.02571 2.80344 D78 3.13438 -0.00002 0.00016 0.00269 0.00284 3.13722 D79 1.13190 -0.00021 0.00052 -0.00209 -0.00156 1.13035 D80 -1.02468 0.00005 0.00030 0.00358 0.00386 -1.02082 D81 -2.47111 -0.00014 -0.00116 -0.01693 -0.01808 -2.48919 D82 0.80367 -0.00020 -0.00086 -0.01260 -0.01343 0.79024 D83 -0.42153 -0.00015 -0.00144 -0.00307 -0.00449 -0.42602 D84 2.85325 -0.00021 -0.00114 0.00126 0.00016 2.85341 D85 1.66945 0.00011 -0.00144 -0.00151 -0.00301 1.66644 D86 -1.33896 0.00005 -0.00113 0.00281 0.00164 -1.33732 D87 -0.27035 0.00011 -0.00151 0.01232 0.01077 -0.25958 D88 -2.40288 0.00051 -0.00159 0.00452 0.00283 -2.40005 D89 1.80616 0.00016 -0.00165 0.00674 0.00501 1.81118 D90 0.59213 -0.00007 0.00418 0.06014 0.06431 0.65644 D91 2.90127 0.00003 0.00396 0.05950 0.06344 2.96471 D92 -1.28917 0.00005 0.00415 0.04744 0.05161 -1.23755 D93 -2.74834 0.00003 -0.00159 -0.00236 -0.00396 -2.75230 D94 1.26291 0.00010 -0.00136 0.00523 0.00388 1.26679 D95 -0.85479 0.00023 -0.00158 -0.00140 -0.00299 -0.85778 D96 0.12214 -0.00013 -0.00830 -0.02623 -0.03453 0.08762 D97 -2.17384 -0.00026 -0.00857 -0.03134 -0.03990 -2.21375 D98 2.26633 -0.00004 -0.00824 -0.02305 -0.03129 2.23504 D99 1.33126 -0.00000 0.00063 -0.01830 -0.01767 1.31359 D100 -0.81862 0.00016 0.00071 -0.00909 -0.00838 -0.82701 D101 -2.69314 -0.00023 0.00121 -0.02930 -0.02808 -2.72122 D102 2.63225 -0.00005 -0.00624 -0.00845 -0.01470 2.61754 D103 0.34013 -0.00003 -0.00606 -0.01018 -0.01624 0.32389 D104 -1.88815 -0.00025 -0.00551 -0.01245 -0.01795 -1.90609 D105 -3.09957 0.00005 0.00080 -0.00012 0.00066 -3.09891 D106 1.29915 -0.00007 0.00082 -0.00592 -0.00509 1.29406 D107 -0.93278 -0.00005 0.00079 -0.01475 -0.01395 -0.94673 D108 1.27605 0.00011 -0.00062 -0.00411 -0.00472 1.27133 D109 -0.96935 0.00010 -0.00064 0.00355 0.00292 -0.96643 D110 3.12517 -0.00022 -0.00039 -0.00514 -0.00555 3.11962 D111 3.10127 -0.00004 -0.00432 0.05591 0.05159 -3.13032 D112 -1.00114 -0.00009 -0.00445 0.05725 0.05280 -0.94834 D113 1.26211 0.00014 -0.00463 0.06164 0.05701 1.31912 D114 -2.70252 0.00009 0.00428 -0.03364 -0.02939 -2.73191 D115 -0.42301 -0.00011 0.00488 -0.04436 -0.03948 -0.46249 D116 1.68623 0.00011 0.00454 -0.03408 -0.02951 1.65672 Item Value Threshold Converged? Maximum Force 0.001172 0.002500 YES RMS Force 0.000181 0.001667 YES Maximum Displacement 0.492304 0.010000 NO RMS Displacement 0.135066 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361755 0.000000 3 C 6.967904 4.500575 0.000000 4 C 2.671068 2.118885 5.969546 0.000000 5 C 2.308362 3.514681 7.207716 1.410234 0.000000 6 C 2.225620 2.203681 5.200698 1.397931 2.383136 7 C 6.471241 4.120621 1.522875 5.624577 6.910917 8 C 5.909875 4.715325 2.581981 5.736844 6.860634 9 C 4.384046 3.777005 3.234456 4.383982 5.411867 10 C 4.425449 2.552537 3.379327 3.642482 4.889205 11 N 3.540803 4.278638 8.194962 2.417167 1.352316 12 N 1.338634 4.433787 7.631609 2.377225 1.347893 13 N 1.339663 3.525913 5.777858 2.446282 2.817156 14 N 4.031935 1.312193 5.617597 1.381430 2.554587 15 N 3.567042 1.385710 4.119248 2.205752 3.522850 16 O 6.437973 5.425936 3.768058 6.437737 7.541915 17 O 3.974236 4.632560 4.566658 4.744405 5.520741 18 O 12.421082 10.363602 7.433384 11.324305 12.121772 19 O 10.882808 9.253810 5.770693 10.161111 10.995650 20 O 8.737746 4.816962 3.823605 6.653737 7.902842 21 O 11.777952 8.781130 5.113525 10.407579 11.592318 22 O 12.870309 10.523458 6.802435 11.805598 12.805211 23 O 7.476639 4.628608 3.074753 5.869774 6.919041 24 O 9.669155 7.403664 3.343727 8.721345 9.809280 25 O 5.699020 2.806190 2.429942 4.481882 5.838611 26 O 7.799642 4.571812 1.452496 6.337761 7.644778 27 O 10.847382 8.268262 5.185154 9.527482 10.515996 28 O 9.747795 6.485336 3.584549 8.126641 9.317388 29 P 11.789158 9.623045 6.223489 10.742223 11.657931 30 P 8.193886 4.840517 2.655177 6.479872 7.690301 31 P 10.365304 7.592300 4.006747 9.065290 10.189896 32 H 1.087776 5.397062 7.629952 3.758534 3.271188 33 H 5.422829 1.080434 4.206787 3.172968 4.546110 34 H 7.717930 5.572413 1.092249 6.945209 8.131285 35 H 6.267389 4.112267 1.088633 5.317710 6.464131 36 H 7.419634 4.838013 2.140519 6.501277 7.827174 37 H 6.381634 5.538976 2.690883 6.424582 7.462435 38 H 4.207607 3.731734 3.023411 4.163109 5.115226 39 H 4.647052 3.088368 4.248682 4.054888 5.230247 40 H 3.839595 5.260415 9.039815 3.315794 2.038447 41 H 4.350488 4.086698 8.114009 2.623680 2.047942 42 H 7.392688 6.164636 3.897874 7.318623 8.459254 43 H 2.998701 4.331646 5.077680 4.044777 4.668159 44 H 11.862633 10.016268 7.368329 10.823166 11.536870 45 H 10.253188 8.604205 4.897814 9.575096 10.468938 46 H 8.443482 4.495778 4.360118 6.208447 7.386670 47 H 12.430542 9.616810 5.845384 11.160281 12.300980 6 7 8 9 10 6 C 0.000000 7 C 4.666241 0.000000 8 C 4.522765 1.547938 0.000000 9 C 3.094062 2.386949 1.528103 0.000000 10 C 2.552284 2.346218 2.373599 1.548409 0.000000 11 N 3.645962 8.001939 8.092054 6.683551 6.054735 12 N 2.681330 7.258447 6.916431 5.396506 5.191161 13 N 1.346879 5.171340 4.611981 3.088705 3.117385 14 N 2.296603 5.365357 5.845390 4.727089 3.669843 15 N 1.379950 3.497553 3.679018 2.525233 1.468991 16 O 5.164392 2.446698 1.413702 2.372272 2.909794 17 O 3.349111 3.639718 2.426298 1.388778 2.481201 18 O 11.158916 8.952266 9.693548 10.095719 10.445552 19 O 9.727223 7.229379 7.704814 8.206550 8.820452 20 O 6.657445 4.602829 6.068415 6.283206 5.549903 21 O 9.996433 6.348954 7.431459 8.325807 8.388220 22 O 11.407745 8.209225 8.980959 9.753533 10.132204 23 O 5.768410 4.323738 5.361548 5.326463 5.136191 24 O 8.139914 4.748846 5.486375 6.267398 6.682268 25 O 3.663682 1.443545 2.387706 2.376375 1.416278 26 O 5.824294 2.397492 3.815404 4.392881 4.085519 27 O 9.297763 6.677941 7.627739 8.124897 8.286470 28 O 7.869822 4.867737 6.147836 6.715116 6.517701 29 P 10.421478 7.713884 8.451804 9.022691 9.412243 30 P 6.265536 3.829236 5.145731 5.438630 5.081972 31 P 8.672174 5.415063 6.438833 7.148447 7.279509 32 H 3.214593 7.104082 6.338363 4.853717 5.144702 33 H 3.230021 3.874949 4.788201 4.168048 2.830243 34 H 6.106494 2.179770 2.865387 3.808527 4.253097 35 H 4.618738 2.169641 2.868399 3.035155 3.298564 36 H 5.571565 1.096926 2.190319 3.297966 3.108257 37 H 5.213471 2.216934 1.099008 2.185482 3.343948 38 H 3.011377 2.720517 2.145038 1.104270 2.157357 39 H 2.964843 2.972143 2.824055 2.175194 1.097294 40 H 4.420601 8.871990 8.868132 7.418255 6.910617 41 H 3.997239 8.004021 8.284670 6.965844 6.190102 42 H 6.077264 2.696381 1.945588 3.220989 3.726494 43 H 2.671472 4.257800 3.245843 1.895812 2.648189 44 H 10.709820 8.888106 9.568029 9.830994 10.202446 45 H 9.047460 6.322579 6.766560 7.343594 7.990324 46 H 6.405284 5.094558 6.491539 6.484965 5.665932 47 H 10.735894 7.123669 8.099046 9.004563 9.180167 11 12 13 14 15 11 N 0.000000 12 N 2.325035 0.000000 13 N 4.168535 2.411742 0.000000 14 N 3.063024 3.716343 3.592411 0.000000 15 N 4.622487 4.039013 2.459305 2.263630 0.000000 16 O 8.802741 7.522530 5.137224 6.579202 4.352881 17 O 6.862903 5.189422 2.795854 5.395001 3.256203 18 O 12.583490 12.645050 11.726050 10.852816 10.515207 19 O 11.688033 11.328750 10.101796 9.891389 9.102435 20 O 8.365711 8.859269 7.775693 5.592931 5.519555 21 O 12.274635 12.222349 10.715661 9.704436 8.910029 22 O 13.454225 13.300769 11.956633 11.287278 10.544181 23 O 7.488726 7.654499 6.644136 5.224813 4.961082 24 O 10.636236 10.234142 8.644966 8.310570 7.227675 25 O 6.867351 6.337086 4.427597 4.098431 2.342110 26 O 8.468990 8.285264 6.645948 5.674076 4.614432 27 O 11.069414 11.133122 9.991085 8.926194 8.460181 28 O 9.926238 10.060249 8.737675 7.334754 6.792043 29 P 12.257863 12.147768 10.965301 10.275730 9.666764 30 P 8.315240 8.465371 7.201891 5.683587 5.198572 31 P 10.877925 10.784882 9.362442 8.447825 7.682206 32 H 4.381940 2.057968 2.062041 5.118880 4.488428 33 H 5.188819 5.510212 4.512323 2.126556 2.149403 34 H 9.148023 8.459545 6.536948 6.669558 5.101424 35 H 7.429868 6.867620 5.177933 5.071246 3.720706 36 H 8.892369 8.210958 6.098460 6.132436 4.334131 37 H 8.699142 7.425861 5.162952 6.603317 4.504410 38 H 6.340364 5.120644 3.046619 4.537371 2.614147 39 H 6.395651 5.458509 3.373995 4.134176 2.093603 40 H 1.009264 2.508672 4.715502 4.063498 5.509321 41 H 1.008837 3.236064 4.770775 2.782561 4.723198 42 H 9.703258 8.471299 6.090478 7.369568 5.186210 43 H 6.019655 4.238894 1.875858 4.883951 2.960496 44 H 11.959727 12.036003 11.248829 10.412887 10.166769 45 H 11.241757 10.776671 9.400821 9.326430 8.373362 46 H 7.721993 8.425419 7.590491 5.076891 5.379689 47 H 12.982740 12.887281 11.397167 10.508798 9.701987 16 17 18 19 20 16 O 0.000000 17 O 2.666362 0.000000 18 O 10.954607 11.244698 0.000000 19 O 8.937700 9.247096 2.505017 0.000000 20 O 7.007395 7.653944 7.113770 6.731567 0.000000 21 O 8.348464 9.607883 4.546072 4.145189 4.756703 22 O 10.045918 10.920055 2.590932 2.659317 6.908820 23 O 6.646899 6.634825 5.761345 4.983263 2.627964 24 O 6.603681 7.455794 4.538447 2.841712 4.735420 25 O 3.055166 3.600169 9.614874 8.110659 4.359497 26 O 4.808558 5.767632 7.137495 5.900496 2.492984 27 O 8.833698 9.387131 2.556123 2.563440 4.713934 28 O 7.206336 8.081521 5.107660 4.596609 2.445848 29 P 9.645285 10.184741 1.587514 1.597808 6.335005 30 P 6.267388 6.820355 6.120885 5.347269 1.598721 31 P 7.529444 8.435865 4.054530 3.244587 4.017273 32 H 6.776751 4.170443 13.009682 11.359292 9.681456 33 H 5.466121 5.192489 10.060946 9.063912 3.972623 34 H 3.976944 5.012499 7.026400 5.160929 4.479163 35 H 4.221920 4.350878 7.186031 5.538928 3.981020 36 H 2.545628 4.403362 9.303341 7.630692 4.737963 37 H 2.085517 2.875623 9.192452 7.046162 6.465891 38 H 3.308243 2.069830 9.293549 7.436700 6.012336 39 H 2.809532 2.607053 11.476363 9.824437 6.300695 40 H 9.577865 7.482308 13.164502 12.283123 9.288432 41 H 9.040165 7.320824 12.264764 11.537528 7.833854 42 H 0.969338 3.578284 10.884245 8.842300 7.148428 43 H 3.583095 0.985166 11.522133 9.617643 7.862864 44 H 10.883181 10.943229 0.972136 2.562691 7.119266 45 H 7.974485 8.385960 3.354921 0.990608 6.259604 46 H 7.471094 7.820664 7.367904 7.128960 0.971502 47 H 9.034673 10.248194 4.048413 3.794210 5.662105 21 22 23 24 25 21 O 0.000000 22 O 2.808228 0.000000 23 O 4.867832 6.106113 0.000000 24 O 2.643413 3.508965 3.615593 0.000000 25 O 7.172578 9.128281 4.347526 5.740350 0.000000 26 O 4.391921 6.475537 2.630498 3.354690 2.825565 27 O 2.553196 2.555816 3.702017 2.560743 7.304572 28 O 2.455116 4.506467 2.639417 2.625767 5.318622 29 P 3.232360 1.481587 5.093974 3.091811 8.516019 30 P 4.041545 5.900885 1.473549 3.315450 3.965344 31 P 1.584857 3.067744 3.447626 1.489748 6.180743 32 H 12.475026 13.448275 8.300825 10.249709 6.471363 33 H 8.141085 10.078610 4.311348 7.038927 2.545672 34 H 4.632787 6.148159 3.605014 2.657951 3.389457 35 H 5.560582 6.929130 2.552815 3.540737 2.678506 36 H 6.194594 8.285068 4.951381 4.951696 2.054677 37 H 7.160894 8.436440 5.445982 5.010049 3.313612 38 H 7.966980 9.169099 4.640796 5.761913 2.771786 39 H 9.186056 11.048484 6.163012 7.584160 2.071276 40 H 13.099977 14.151291 8.276897 11.391525 7.785704 41 H 11.923945 13.169413 7.143434 10.463719 6.818711 42 H 8.020460 9.758484 6.924734 6.418716 3.577860 43 H 10.143663 11.401486 6.752526 7.972252 3.949104 44 H 5.147921 3.426521 5.492611 4.738515 9.472582 45 H 3.829038 2.986271 4.535970 2.019136 7.275316 46 H 5.530855 7.476902 2.644165 5.387989 4.631603 47 H 0.990316 1.958066 5.523542 2.959742 8.015014 26 27 28 29 30 26 O 0.000000 27 O 4.676958 0.000000 28 O 2.539493 2.560655 0.000000 29 P 5.976388 1.654995 4.073573 0.000000 30 P 1.589886 3.696735 1.656784 5.206548 0.000000 31 P 3.444811 1.640040 1.594926 2.738032 2.909584 32 H 8.582056 11.532855 10.546256 12.370039 9.040032 33 H 3.972629 7.833823 5.837246 9.273340 4.239528 34 H 2.074347 4.883253 3.621865 5.694173 3.165610 35 H 2.073488 5.111734 3.839605 6.133586 2.695467 36 H 2.580920 6.939077 4.953465 7.975446 4.155367 37 H 4.080967 7.293016 6.135742 7.925374 5.326063 38 H 4.222696 7.461118 6.301200 8.318386 5.012007 39 H 4.885009 9.266247 7.380682 10.398315 5.985985 40 H 9.371613 11.782948 10.775110 12.909529 9.185173 41 H 8.216290 10.719866 9.525668 11.983438 7.933767 42 H 4.860360 8.752751 7.134345 9.496255 6.394201 43 H 6.201225 9.725210 8.460906 10.565394 7.092005 44 H 7.158479 2.845721 5.305059 2.169302 6.080346 45 H 5.136126 2.638001 4.146389 2.149993 4.792746 46 H 3.186637 5.126551 3.159225 6.763806 2.136273 47 H 5.260531 2.590988 3.296265 2.742950 4.869195 31 32 33 34 35 31 P 0.000000 32 H 11.053308 0.000000 33 H 7.073346 6.442283 0.000000 34 H 3.612416 8.284598 5.298545 0.000000 35 H 4.232202 6.935895 4.017660 1.779230 0.000000 36 H 5.515726 8.045715 4.414969 2.522270 3.056586 37 H 6.151649 6.704581 5.639882 2.581572 2.905659 38 H 6.658195 4.707309 4.194897 3.584823 2.475643 39 H 8.176413 5.293505 3.331528 5.058428 4.320172 40 H 11.668488 4.489465 6.187748 9.956928 8.227797 41 H 10.569207 5.269292 4.854884 9.103330 7.377572 42 H 7.355163 7.721927 6.079845 3.896814 4.537292 43 H 8.890976 3.203870 5.063760 5.632260 4.694321 44 H 4.386394 12.435259 9.797753 7.040559 6.982523 45 H 2.798546 10.725509 8.411487 4.221456 4.734630 46 H 4.682421 9.428097 3.703219 5.115820 4.308066 47 H 2.114501 13.086866 9.023977 5.259134 6.225444 36 37 38 39 40 36 H 0.000000 37 H 2.795715 0.000000 38 H 3.778246 2.406034 0.000000 39 H 3.451885 3.877829 3.047462 0.000000 40 H 9.791888 9.420803 7.036237 7.238503 0.000000 41 H 8.849960 8.922352 6.606471 6.577497 1.745681 42 H 2.455007 2.303018 4.044596 3.648260 10.495226 43 H 5.102973 3.710074 2.265512 2.795853 6.586900 44 H 9.346896 9.074927 8.959921 11.262100 12.492383 45 H 6.707897 6.094603 6.629687 8.967717 11.873338 46 H 5.365256 6.934352 6.144984 6.434317 8.628926 47 H 7.002657 7.721374 8.592817 10.002368 13.775294 41 42 43 44 45 41 H 0.000000 42 H 9.900376 0.000000 43 H 6.551792 4.520263 0.000000 44 H 11.660891 10.894946 11.148578 0.000000 45 H 11.125039 7.859833 8.809043 3.420765 0.000000 46 H 7.120203 7.718480 7.909221 7.268526 6.726401 47 H 12.650604 8.680470 10.791567 4.772449 3.642931 46 47 46 H 0.000000 47 H 6.386751 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.038178 -0.813620 -1.954015 2 6 0 3.455139 -0.733439 1.559728 3 6 0 -0.192845 1.491503 0.146569 4 6 0 4.868489 -1.670462 0.289254 5 6 0 5.788201 -2.494529 -0.391776 6 6 0 4.626222 -0.416875 -0.279991 7 6 0 0.982685 2.390225 0.506539 8 6 0 1.709359 3.012732 -0.710236 9 6 0 2.797040 1.975998 -0.988138 10 6 0 3.172152 1.548791 0.452125 11 7 0 6.131532 -3.719385 0.067148 12 7 0 6.365317 -2.037229 -1.520770 13 7 0 5.185835 0.063341 -1.407070 14 7 0 4.131110 -1.852073 1.443221 15 7 0 3.691069 0.177481 0.542500 16 8 0 2.355217 4.220688 -0.360577 17 8 0 3.842479 2.492250 -1.742620 18 8 0 -6.273904 -2.414770 -1.590366 19 8 0 -4.825495 -0.620805 -2.569607 20 8 0 -1.124745 -0.815284 3.050057 21 8 0 -5.156781 0.953991 1.250453 22 8 0 -6.758230 0.023582 -0.860435 23 8 0 -0.993392 -1.455529 0.504664 24 8 0 -3.382986 0.971080 -0.709392 25 8 0 1.983659 1.631437 1.217956 26 8 0 -0.767476 1.010837 1.390958 27 8 0 -4.638849 -1.167639 -0.072136 28 8 0 -3.005045 -0.166767 1.626656 29 15 0 -5.731792 -0.951999 -1.296058 30 15 0 -1.376995 -0.452438 1.513626 31 15 0 -3.990168 0.247892 0.442858 32 1 0 6.529097 -0.491735 -2.869791 33 1 0 2.775686 -0.498078 2.366130 34 1 0 -0.965832 2.033242 -0.402992 35 1 0 0.131183 0.632914 -0.439052 36 1 0 0.626183 3.173507 1.186703 37 1 0 1.046771 3.144791 -1.577045 38 1 0 2.325157 1.108665 -1.482578 39 1 0 3.930785 2.234435 0.850150 40 1 0 6.709033 -4.309044 -0.513720 41 1 0 5.625538 -4.120973 0.842034 42 1 0 1.673223 4.894333 -0.216695 43 1 0 4.469924 1.740126 -1.848328 44 1 0 -5.622200 -2.993811 -2.020530 45 1 0 -4.168023 0.085397 -2.345299 46 1 0 -0.657522 -1.664255 3.119092 47 1 0 -5.982072 0.907187 0.705083 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2151304 0.0524311 0.0492369 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4015.2764411215 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67058438 A.U. after 15 cycles Convg = 0.9663D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005901939 RMS 0.001134512 Step number 51 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.52D+00 RLast= 2.83D-01 DXMaxT set to 1.41D-01 Eigenvalues --- 0.00026 0.00258 0.00408 0.00417 0.00561 Eigenvalues --- 0.00732 0.00908 0.01234 0.01328 0.01467 Eigenvalues --- 0.01953 0.02114 0.02191 0.02246 0.02380 Eigenvalues --- 0.02554 0.02815 0.02874 0.03015 0.03056 Eigenvalues --- 0.03174 0.03489 0.03695 0.03971 0.04230 Eigenvalues --- 0.04561 0.04940 0.05181 0.05219 0.05310 Eigenvalues --- 0.05454 0.05543 0.05662 0.05774 0.06103 Eigenvalues --- 0.06136 0.06253 0.06434 0.06963 0.07392 Eigenvalues --- 0.07844 0.09307 0.10389 0.11721 0.12307 Eigenvalues --- 0.13133 0.13510 0.13969 0.14291 0.14804 Eigenvalues --- 0.15170 0.15398 0.15573 0.15770 0.15971 Eigenvalues --- 0.16001 0.16002 0.16009 0.16118 0.16151 Eigenvalues --- 0.16251 0.16606 0.16757 0.17518 0.17659 Eigenvalues --- 0.18421 0.19151 0.19642 0.20384 0.20661 Eigenvalues --- 0.21463 0.22012 0.22454 0.23403 0.23603 Eigenvalues --- 0.23724 0.24032 0.24642 0.24913 0.24996 Eigenvalues --- 0.25286 0.25608 0.26168 0.27800 0.28241 Eigenvalues --- 0.28967 0.29791 0.33602 0.33923 0.34021 Eigenvalues --- 0.34091 0.34276 0.34553 0.34834 0.35703 Eigenvalues --- 0.38912 0.39698 0.39982 0.41273 0.42270 Eigenvalues --- 0.43394 0.44019 0.44263 0.44745 0.46995 Eigenvalues --- 0.49567 0.50201 0.51133 0.51171 0.51743 Eigenvalues --- 0.52673 0.53431 0.54172 0.55278 0.56368 Eigenvalues --- 0.59543 0.61321 0.62242 0.64582 0.69265 Eigenvalues --- 0.72851 0.74284 0.76830 0.78399 0.79810 Eigenvalues --- 0.88858 0.92843 0.95211 0.97836 0.98597 Eigenvalues --- 0.99199 0.99440 0.99888 1.00930 1.01553 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.956 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.04098166 RMS(Int)= 0.00031729 Iteration 2 RMS(Cart)= 0.00117684 RMS(Int)= 0.00001277 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00001276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001276 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52965 -0.00103 0.00000 -0.00101 -0.00101 2.52864 R2 2.53160 -0.00072 0.00000 -0.00092 -0.00092 2.53068 R3 2.05560 -0.00026 0.00000 -0.00030 -0.00030 2.05529 R4 2.47969 -0.00000 0.00000 -0.00037 -0.00037 2.47932 R5 2.61861 -0.00098 0.00000 -0.00030 -0.00030 2.61831 R6 2.04172 -0.00018 0.00000 -0.00042 -0.00042 2.04130 R7 2.87782 -0.00082 0.00000 -0.00204 -0.00204 2.87577 R8 2.74482 -0.00030 0.00000 0.00069 0.00069 2.74551 R9 2.06405 0.00085 0.00000 0.00133 0.00133 2.06538 R10 2.05722 0.00306 0.00000 0.00483 0.00483 2.06205 R11 2.66496 0.00075 0.00000 0.00069 0.00069 2.66564 R12 2.64171 -0.00018 0.00000 0.00019 0.00019 2.64190 R13 2.61053 0.00024 0.00000 0.00107 0.00107 2.61159 R14 2.55551 -0.00014 0.00000 -0.00003 -0.00003 2.55547 R15 2.54715 -0.00046 0.00000 -0.00026 -0.00026 2.54688 R16 2.54523 -0.00140 0.00000 -0.00150 -0.00150 2.54373 R17 2.60773 0.00037 0.00000 -0.00066 -0.00066 2.60707 R18 2.92518 -0.00163 0.00000 -0.00484 -0.00483 2.92035 R19 2.72791 -0.00093 0.00000 -0.00201 -0.00200 2.72590 R20 2.07289 -0.00034 0.00000 -0.00068 -0.00068 2.07221 R21 2.88770 0.00393 0.00000 0.01039 0.01038 2.89807 R22 2.67151 0.00177 0.00000 0.00276 0.00276 2.67427 R23 2.07682 0.00016 0.00000 0.00018 0.00018 2.07701 R24 2.92607 0.00066 0.00000 -0.00107 -0.00107 2.92500 R25 2.62441 0.00363 0.00000 0.00232 0.00232 2.62673 R26 2.08677 0.00007 0.00000 -0.00040 -0.00040 2.08637 R27 2.77599 -0.00052 0.00000 -0.00279 -0.00279 2.77320 R28 2.67638 -0.00157 0.00000 0.00010 0.00010 2.67647 R29 2.07359 -0.00020 0.00000 -0.00053 -0.00053 2.07306 R30 1.90723 -0.00027 0.00000 -0.00037 -0.00037 1.90686 R31 1.90643 -0.00025 0.00000 -0.00035 -0.00035 1.90607 R32 1.83178 0.00038 0.00000 0.00034 0.00034 1.83213 R33 1.86169 0.00168 0.00000 0.00088 0.00088 1.86257 R34 2.99997 0.00040 0.00000 0.00133 0.00133 3.00130 R35 1.83707 0.00052 0.00000 0.00104 0.00104 1.83811 R36 3.01942 -0.00181 0.00000 0.00062 0.00062 3.02004 R37 1.87198 -0.00300 0.00000 -0.00461 -0.00461 1.86737 R38 3.02114 0.00108 0.00000 0.00207 0.00207 3.02321 R39 1.83587 0.00035 0.00000 0.00060 0.00060 1.83648 R40 2.99495 0.00171 0.00000 0.00249 0.00249 2.99744 R41 1.87143 0.00022 0.00000 -0.00168 -0.00168 1.86975 R42 2.79979 0.00002 0.00000 -0.00068 -0.00068 2.79911 R43 2.78460 0.00078 0.00000 0.00088 0.00088 2.78548 R44 2.81522 -0.00114 0.00000 -0.00231 -0.00231 2.81291 R45 3.00445 -0.00049 0.00000 0.00020 0.00020 3.00465 R46 3.12749 0.00134 0.00000 -0.00105 -0.00105 3.12644 R47 3.09923 0.00139 0.00000 -0.00118 -0.00118 3.09805 R48 3.13087 -0.00022 0.00000 0.00127 0.00127 3.13214 R49 3.01397 -0.00021 0.00000 0.00207 0.00207 3.01605 A1 2.24173 0.00035 0.00000 0.00060 0.00060 2.24233 A2 2.01824 0.00005 0.00000 0.00043 0.00043 2.01867 A3 2.02322 -0.00040 0.00000 -0.00103 -0.00103 2.02219 A4 1.99053 -0.00007 0.00000 -0.00103 -0.00104 1.98948 A5 2.18454 0.00122 0.00000 0.00648 0.00645 2.19099 A6 2.10804 -0.00115 0.00000 -0.00529 -0.00533 2.10271 A7 1.87357 0.00072 0.00000 0.00253 0.00249 1.87606 A8 1.95251 -0.00043 0.00000 -0.00427 -0.00428 1.94823 A9 1.94211 0.00013 0.00000 0.00504 0.00501 1.94712 A10 1.89148 -0.00129 0.00000 -0.00930 -0.00931 1.88217 A11 1.89402 0.00078 0.00000 0.00683 0.00680 1.90082 A12 1.90833 0.00008 0.00000 -0.00081 -0.00079 1.90754 A13 2.02683 0.00025 0.00000 0.00009 0.00010 2.02692 A14 2.31135 0.00059 0.00000 0.00172 0.00172 2.31307 A15 1.94501 -0.00084 0.00000 -0.00181 -0.00182 1.94319 A16 2.13053 0.00050 0.00000 0.00158 0.00158 2.13211 A17 2.07770 -0.00001 0.00000 0.00008 0.00007 2.07778 A18 2.07469 -0.00049 0.00000 -0.00154 -0.00155 2.07314 A19 2.19996 -0.00101 0.00000 -0.00090 -0.00090 2.19906 A20 1.83483 0.00046 0.00000 0.00092 0.00090 1.83573 A21 2.24819 0.00055 0.00000 0.00013 0.00012 2.24831 A22 1.99753 -0.00190 0.00000 -0.01082 -0.01080 1.98673 A23 1.91935 0.00045 0.00000 0.00345 0.00343 1.92278 A24 1.89347 0.00119 0.00000 0.00525 0.00524 1.89871 A25 1.84758 0.00084 0.00000 0.00013 0.00012 1.84769 A26 1.93137 -0.00014 0.00000 0.00094 0.00095 1.93232 A27 1.87038 -0.00038 0.00000 0.00166 0.00165 1.87202 A28 1.77650 -0.00054 0.00000 -0.00244 -0.00247 1.77403 A29 1.94300 -0.00015 0.00000 0.00058 0.00059 1.94360 A30 1.96631 -0.00019 0.00000 -0.00048 -0.00048 1.96583 A31 1.87497 0.00135 0.00000 0.00536 0.00537 1.88034 A32 1.94681 -0.00011 0.00000 -0.00117 -0.00116 1.94565 A33 1.94748 -0.00029 0.00000 -0.00159 -0.00160 1.94589 A34 1.76243 -0.00153 0.00000 -0.00606 -0.00610 1.75632 A35 1.96321 0.00064 0.00000 0.00290 0.00293 1.96614 A36 1.88614 -0.00053 0.00000 -0.00445 -0.00448 1.88165 A37 2.01034 0.00110 0.00000 0.00473 0.00474 2.01508 A38 1.87895 -0.00001 0.00000 -0.00370 -0.00373 1.87522 A39 1.95024 0.00011 0.00000 0.00487 0.00488 1.95511 A40 1.98270 0.00240 0.00000 0.00299 0.00293 1.98563 A41 1.85832 0.00072 0.00000 -0.00193 -0.00197 1.85635 A42 1.90974 -0.00062 0.00000 0.00203 0.00203 1.91176 A43 1.89404 -0.00375 0.00000 -0.01277 -0.01274 1.88130 A44 1.89311 0.00062 0.00000 0.00695 0.00693 1.90004 A45 1.92577 0.00060 0.00000 0.00246 0.00247 1.92824 A46 2.07047 0.00010 0.00000 0.00025 0.00025 2.07072 A47 2.08734 0.00005 0.00000 0.00129 0.00129 2.08863 A48 2.09035 -0.00015 0.00000 -0.00053 -0.00053 2.08982 A49 2.06754 -0.00054 0.00000 -0.00071 -0.00071 2.06683 A50 1.95260 0.00096 0.00000 0.00085 0.00085 1.95345 A51 1.81014 0.00053 0.00000 0.00149 0.00150 1.81164 A52 1.84396 -0.00008 0.00000 0.00060 0.00060 1.84456 A53 2.21264 -0.00285 0.00000 -0.00457 -0.00457 2.20807 A54 2.22029 0.00295 0.00000 0.00427 0.00427 2.22456 A55 1.88504 0.00083 0.00000 0.00206 0.00206 1.88710 A56 1.82754 0.00497 0.00000 0.01161 0.01161 1.83915 A57 1.98443 -0.00088 0.00000 -0.00582 -0.00582 1.97861 A58 1.92170 -0.00299 0.00000 -0.00722 -0.00722 1.91448 A59 1.92038 -0.00004 0.00000 -0.00243 -0.00243 1.91795 A60 1.88784 0.00183 0.00000 0.00672 0.00672 1.89456 A61 1.92418 0.00009 0.00000 0.00014 0.00009 1.92427 A62 2.12039 -0.00185 0.00000 -0.00530 -0.00530 2.11509 A63 1.96164 0.00590 0.00000 0.01223 0.01223 1.97386 A64 2.21572 -0.00380 0.00000 -0.01135 -0.01135 2.20437 A65 1.80999 0.00040 0.00000 -0.00060 -0.00060 1.80939 A66 2.00938 0.00013 0.00000 0.00384 0.00383 2.01321 A67 1.81580 0.00078 0.00000 0.00287 0.00286 1.81866 A68 2.08384 -0.00037 0.00000 -0.00181 -0.00181 2.08203 A69 1.81510 -0.00237 0.00000 -0.00793 -0.00793 1.80716 A70 1.90273 0.00132 0.00000 0.00309 0.00307 1.90580 A71 2.05157 -0.00011 0.00000 -0.00152 -0.00152 2.05005 A72 1.79522 0.00085 0.00000 0.00290 0.00290 1.79812 A73 1.69977 0.00115 0.00000 0.00246 0.00245 1.70222 A74 2.06450 -0.00045 0.00000 -0.00206 -0.00206 2.06244 A75 2.00413 -0.00019 0.00000 -0.00138 -0.00138 2.00275 A76 1.79599 -0.00102 0.00000 0.00081 0.00080 1.79679 A77 2.06902 0.00047 0.00000 0.00243 0.00241 2.07143 A78 1.82699 0.00153 0.00000 0.00156 0.00156 1.82855 A79 1.76428 0.00050 0.00000 0.00291 0.00290 1.76718 A80 1.91487 0.00061 0.00000 0.00235 0.00234 1.91720 A81 2.03593 -0.00019 0.00000 0.00129 0.00128 2.03721 A82 1.82655 -0.00324 0.00000 -0.01237 -0.01237 1.81418 D1 0.00158 -0.00015 0.00000 -0.00292 -0.00291 -0.00134 D2 -3.13940 -0.00010 0.00000 -0.00166 -0.00166 -3.14107 D3 0.00099 -0.00001 0.00000 0.00025 0.00025 0.00123 D4 -3.14122 -0.00006 0.00000 -0.00101 -0.00101 3.14096 D5 0.00992 0.00010 0.00000 0.00198 0.00198 0.01190 D6 -3.11840 -0.00042 0.00000 -0.01213 -0.01219 -3.13059 D7 -0.02152 0.00018 0.00000 0.00312 0.00312 -0.01840 D8 -3.04924 -0.00027 0.00000 0.00001 0.00002 -3.04921 D9 3.10743 0.00070 0.00000 0.01664 0.01660 3.12404 D10 0.07972 0.00025 0.00000 0.01353 0.01350 0.09322 D11 -3.12753 0.00122 0.00000 -0.00745 -0.00745 -3.13498 D12 1.07894 0.00109 0.00000 -0.00289 -0.00287 1.07607 D13 -0.96153 0.00061 0.00000 -0.00985 -0.00985 -0.97138 D14 -1.05468 -0.00014 0.00000 -0.01970 -0.01969 -1.07437 D15 -3.13139 -0.00028 0.00000 -0.01513 -0.01512 3.13668 D16 1.11133 -0.00076 0.00000 -0.02209 -0.02210 1.08923 D17 1.08565 -0.00025 0.00000 -0.02016 -0.02017 1.06548 D18 -0.99107 -0.00038 0.00000 -0.01560 -0.01559 -1.00666 D19 -3.03153 -0.00086 0.00000 -0.02255 -0.02257 -3.05411 D20 -2.52721 -0.00069 0.00000 0.01170 0.01170 -2.51551 D21 1.64419 0.00013 0.00000 0.02060 0.02059 1.66478 D22 -0.42642 0.00032 0.00000 0.02297 0.02299 -0.40342 D23 3.11777 0.00027 0.00000 0.00417 0.00418 3.12195 D24 0.00097 -0.00007 0.00000 -0.00133 -0.00133 -0.00035 D25 -0.02404 0.00000 0.00000 0.00056 0.00056 -0.02348 D26 -3.14084 -0.00033 0.00000 -0.00494 -0.00495 3.13740 D27 0.00183 -0.00010 0.00000 -0.00149 -0.00149 0.00034 D28 3.12304 0.00025 0.00000 0.00555 0.00555 3.12859 D29 -3.13959 0.00011 0.00000 0.00138 0.00138 -3.13821 D30 -0.01838 0.00046 0.00000 0.00841 0.00841 -0.00996 D31 -3.13576 -0.00009 0.00000 -0.00297 -0.00298 -3.13874 D32 0.00562 -0.00035 0.00000 -0.00646 -0.00647 -0.00085 D33 3.01790 -0.00020 0.00000 -0.00000 -0.00000 3.01789 D34 0.15807 -0.00015 0.00000 -0.00393 -0.00393 0.15414 D35 -0.14845 0.00015 0.00000 0.00551 0.00551 -0.14294 D36 -3.00827 0.00020 0.00000 0.00158 0.00158 -3.00668 D37 -0.00250 0.00018 0.00000 0.00329 0.00329 0.00079 D38 -3.12010 -0.00016 0.00000 -0.00208 -0.00207 -3.12218 D39 -0.00271 0.00013 0.00000 0.00201 0.00201 -0.00070 D40 -3.11905 -0.00029 0.00000 -0.00671 -0.00671 -3.12576 D41 0.02275 -0.00036 0.00000 -0.00667 -0.00668 0.01606 D42 3.04980 -0.00041 0.00000 -0.00431 -0.00431 3.04548 D43 -3.13999 -0.00002 0.00000 0.00061 0.00061 -3.13939 D44 -0.11294 -0.00007 0.00000 0.00297 0.00298 -0.10996 D45 -1.59495 0.00056 0.00000 0.00695 0.00695 -1.58800 D46 2.69509 -0.00065 0.00000 0.00184 0.00184 2.69692 D47 0.49210 0.00001 0.00000 0.00388 0.00387 0.49597 D48 0.52175 0.00055 0.00000 0.00479 0.00480 0.52655 D49 -1.47140 -0.00066 0.00000 -0.00032 -0.00031 -1.47171 D50 2.60880 0.00000 0.00000 0.00172 0.00173 2.61053 D51 2.54257 0.00050 0.00000 0.00729 0.00728 2.54986 D52 0.54943 -0.00071 0.00000 0.00217 0.00217 0.55160 D53 -1.65356 -0.00005 0.00000 0.00422 0.00421 -1.64935 D54 2.00045 -0.00201 0.00000 -0.00669 -0.00670 1.99374 D55 -0.16598 -0.00049 0.00000 0.00435 0.00434 -0.16164 D56 -2.22790 -0.00056 0.00000 0.00239 0.00238 -2.22552 D57 -0.64611 -0.00006 0.00000 -0.01130 -0.01130 -0.65741 D58 -2.79856 -0.00074 0.00000 -0.01463 -0.01463 -2.81319 D59 1.32344 -0.00091 0.00000 -0.01958 -0.01958 1.30386 D60 1.39692 0.00006 0.00000 -0.00964 -0.00965 1.38727 D61 -0.75553 -0.00062 0.00000 -0.01298 -0.01298 -0.76851 D62 -2.91671 -0.00079 0.00000 -0.01793 -0.01793 -2.93464 D63 -2.74689 0.00054 0.00000 -0.00876 -0.00876 -2.75565 D64 1.38384 -0.00014 0.00000 -0.01209 -0.01209 1.37175 D65 -0.77734 -0.00032 0.00000 -0.01705 -0.01704 -0.79438 D66 -1.24935 0.00020 0.00000 -0.00577 -0.00578 -1.25513 D67 3.10293 0.00018 0.00000 -0.00605 -0.00604 3.09689 D68 0.96397 -0.00040 0.00000 -0.00720 -0.00720 0.95677 D69 2.66015 -0.00257 0.00000 -0.00113 -0.00114 2.65901 D70 0.57650 0.00019 0.00000 0.01422 0.01421 0.59071 D71 -1.50474 -0.00060 0.00000 0.01131 0.01131 -1.49343 D72 -1.50341 -0.00225 0.00000 0.00078 0.00077 -1.50264 D73 2.69613 0.00051 0.00000 0.01613 0.01612 2.71225 D74 0.61489 -0.00028 0.00000 0.01322 0.01322 0.62811 D75 0.68515 -0.00132 0.00000 0.00767 0.00766 0.69281 D76 -1.39851 0.00143 0.00000 0.02303 0.02301 -1.37549 D77 2.80344 0.00065 0.00000 0.02012 0.02011 2.82355 D78 3.13722 0.00010 0.00000 0.00093 0.00093 3.13815 D79 1.13035 0.00089 0.00000 0.00352 0.00353 1.13388 D80 -1.02082 -0.00005 0.00000 0.00081 0.00081 -1.02001 D81 -2.48919 0.00062 0.00000 0.00378 0.00379 -2.48539 D82 0.79024 0.00039 0.00000 0.00043 0.00045 0.79069 D83 -0.42602 0.00047 0.00000 -0.00543 -0.00543 -0.43145 D84 2.85341 0.00023 0.00000 -0.00878 -0.00877 2.84463 D85 1.66644 -0.00062 0.00000 -0.00583 -0.00586 1.66058 D86 -1.33732 -0.00086 0.00000 -0.00918 -0.00920 -1.34652 D87 -0.25958 -0.00050 0.00000 -0.01361 -0.01362 -0.27320 D88 -2.40005 -0.00167 0.00000 -0.00882 -0.00887 -2.40892 D89 1.81118 -0.00050 0.00000 -0.01098 -0.01101 1.80016 D90 0.65644 -0.00088 0.00000 -0.01369 -0.01370 0.64275 D91 2.96471 -0.00094 0.00000 -0.01372 -0.01373 2.95098 D92 -1.23755 0.00129 0.00000 -0.00586 -0.00585 -1.24340 D93 -2.75230 0.00018 0.00000 -0.00075 -0.00075 -2.75305 D94 1.26679 -0.00008 0.00000 -0.00411 -0.00410 1.26269 D95 -0.85778 0.00036 0.00000 -0.00054 -0.00054 -0.85832 D96 0.08762 -0.00034 0.00000 -0.01171 -0.01171 0.07591 D97 -2.21375 -0.00041 0.00000 -0.01034 -0.01034 -2.22408 D98 2.23504 0.00018 0.00000 -0.01242 -0.01242 2.22262 D99 1.31359 0.00071 0.00000 0.01250 0.01250 1.32608 D100 -0.82701 -0.00165 0.00000 0.00654 0.00654 -0.82047 D101 -2.72122 0.00121 0.00000 0.01838 0.01839 -2.70283 D102 2.61754 0.00006 0.00000 -0.01242 -0.01242 2.60513 D103 0.32389 -0.00021 0.00000 -0.01139 -0.01139 0.31250 D104 -1.90609 0.00123 0.00000 -0.00878 -0.00878 -1.91487 D105 -3.09891 -0.00036 0.00000 0.00257 0.00256 -3.09635 D106 1.29406 -0.00024 0.00000 0.00497 0.00498 1.29904 D107 -0.94673 0.00094 0.00000 0.01039 0.01040 -0.93633 D108 1.27133 0.00136 0.00000 0.00259 0.00259 1.27393 D109 -0.96643 -0.00061 0.00000 -0.00287 -0.00287 -0.96930 D110 3.11962 0.00131 0.00000 0.00201 0.00201 3.12162 D111 -3.13032 -0.00039 0.00000 -0.03887 -0.03887 3.11400 D112 -0.94834 0.00013 0.00000 -0.03974 -0.03974 -0.98809 D113 1.31912 -0.00139 0.00000 -0.04272 -0.04272 1.27639 D114 -2.73191 -0.00014 0.00000 0.02378 0.02378 -2.70813 D115 -0.46249 0.00076 0.00000 0.03021 0.03021 -0.43228 D116 1.65672 -0.00100 0.00000 0.02475 0.02476 1.68148 Item Value Threshold Converged? Maximum Force 0.005902 0.002500 NO RMS Force 0.001135 0.001667 YES Maximum Displacement 0.168083 0.010000 NO RMS Displacement 0.040786 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361636 0.000000 3 C 6.955685 4.491373 0.000000 4 C 2.670110 2.120429 5.959345 0.000000 5 C 2.307296 3.516710 7.197777 1.410598 0.000000 6 C 2.225195 2.203781 5.188595 1.398031 2.383602 7 C 6.473823 4.104000 1.521794 5.617134 6.906380 8 C 5.927661 4.707046 2.569915 5.742305 6.871179 9 C 4.395806 3.774675 3.219580 4.390353 5.421327 10 C 4.427761 2.548141 3.376878 3.642318 4.889964 11 N 3.539184 4.282577 8.185850 2.418525 1.352299 12 N 1.338100 4.435309 7.620084 2.377473 1.347753 13 N 1.339176 3.525200 5.765895 2.445105 2.816101 14 N 4.031238 1.311998 5.605434 1.381996 2.556404 15 N 3.566269 1.385552 4.111993 2.206317 3.523609 16 O 6.462485 5.413571 3.761196 6.442668 7.553104 17 O 3.991568 4.637028 4.550801 4.756760 5.535816 18 O 12.329570 10.346576 7.392797 11.280005 12.067966 19 O 10.799121 9.224105 5.717283 10.116652 10.948759 20 O 8.658848 4.761093 3.822293 6.572913 7.811928 21 O 11.728617 8.741006 5.090750 10.360223 11.542034 22 O 12.803347 10.499656 6.765956 11.766558 12.761558 23 O 7.395733 4.612781 3.064301 5.818717 6.857545 24 O 9.614309 7.358783 3.287755 8.676611 9.767448 25 O 5.692510 2.784650 2.431101 4.466945 5.825256 26 O 7.773548 4.549697 1.452861 6.309799 7.614637 27 O 10.771760 8.245739 5.147363 9.482934 10.464214 28 O 9.693281 6.454270 3.587857 8.076197 9.258636 29 P 11.713616 9.602111 6.183925 10.702135 11.612123 30 P 8.132305 4.809746 2.651642 6.427149 7.630166 31 P 10.308345 7.557926 3.975166 9.020292 10.141846 32 H 1.087615 5.396260 7.616476 3.757442 3.270361 33 H 5.421544 1.080211 4.187533 3.175490 4.549720 34 H 7.721888 5.567943 1.092951 6.946824 8.135867 35 H 6.251411 4.130025 1.091188 5.322552 6.465472 36 H 7.423857 4.814830 2.143175 6.489868 7.819130 37 H 6.405170 5.536162 2.675059 6.436674 7.480846 38 H 4.227878 3.728241 2.989610 4.174089 5.132075 39 H 4.659568 3.087014 4.244266 4.061482 5.238169 40 H 3.837167 5.264018 9.030172 3.316768 2.038418 41 H 4.349724 4.092994 8.108088 2.626491 2.048522 42 H 7.417204 6.152708 3.896467 7.323531 8.470284 43 H 3.018100 4.352016 5.069346 4.069427 4.692144 44 H 11.760188 10.000320 7.321868 10.776833 11.480219 45 H 10.184190 8.573173 4.844424 9.535992 10.430376 46 H 8.350216 4.444459 4.358350 6.119464 7.283585 47 H 12.383796 9.582069 5.820555 11.119080 12.257644 6 7 8 9 10 6 C 0.000000 7 C 4.662205 0.000000 8 C 4.529959 1.545380 0.000000 9 C 3.100152 2.386803 1.533595 0.000000 10 C 2.553332 2.345462 2.371389 1.547842 0.000000 11 N 3.647012 7.995826 8.101426 6.692793 6.055871 12 N 2.681884 7.258000 6.931933 5.407893 5.193108 13 N 1.346085 5.174305 4.627901 3.099448 3.120443 14 N 2.295723 5.349231 5.840866 4.727249 3.665997 15 N 1.379602 3.490585 3.678182 2.525947 1.467512 16 O 5.174174 2.446220 1.415164 2.382615 2.906231 17 O 3.361190 3.644243 2.434331 1.390006 2.485438 18 O 11.095859 8.910358 9.625109 10.017362 10.402068 19 O 9.661237 7.170879 7.620467 8.116277 8.760101 20 O 6.590727 4.600588 6.055836 6.252119 5.533616 21 O 9.951060 6.324188 7.399924 8.288422 8.362465 22 O 11.356403 8.170327 8.920532 9.688881 10.094133 23 O 5.708767 4.310030 5.327939 5.274352 5.112317 24 O 8.084966 4.687842 5.416172 6.198508 6.626815 25 O 3.653253 1.442485 2.384903 2.374209 1.416328 26 O 5.800458 2.399095 3.808826 4.379673 4.085054 27 O 9.241361 6.640569 7.570188 8.059546 8.250116 28 O 7.826273 4.872677 6.142370 6.693831 6.512006 29 P 10.365584 7.672314 8.387012 8.951325 9.370626 30 P 6.215616 3.824765 5.128405 5.406168 5.068523 31 P 8.622787 5.382023 6.394662 7.098472 7.246873 32 H 3.213448 7.108650 6.358435 4.865063 5.146477 33 H 3.228480 3.843223 4.763816 4.154190 2.819270 34 H 6.106027 2.176313 2.856536 3.802664 4.253193 35 H 4.613158 2.174184 2.850884 3.012125 3.304012 36 H 5.566920 1.096565 2.188474 3.300831 3.107394 37 H 5.224902 2.214397 1.099104 2.189579 3.343443 38 H 3.020864 2.706089 2.146311 1.104059 2.153888 39 H 2.975490 2.967760 2.815889 2.175978 1.097014 40 H 4.420950 8.866918 8.879457 7.428071 6.911522 41 H 3.999828 7.997534 8.293107 6.975772 6.192824 42 H 6.087231 2.700667 1.948387 3.231304 3.726011 43 H 2.695876 4.269227 3.259249 1.905282 2.664407 44 H 10.640269 8.839596 9.490012 9.741953 10.151826 45 H 8.988993 6.263912 6.686132 7.260434 7.932239 46 H 6.330818 5.092823 6.476233 6.448948 5.649633 47 H 10.693506 7.095727 8.062727 8.964435 9.153114 11 12 13 14 15 11 N 0.000000 12 N 2.323838 0.000000 13 N 4.167460 2.411173 0.000000 14 N 3.067312 3.717568 3.590796 0.000000 15 N 4.624446 4.039427 2.458347 2.262568 0.000000 16 O 8.811648 7.542167 5.160036 6.571662 4.350616 17 O 6.877893 5.206249 2.812775 5.402365 3.261768 18 O 12.542335 12.566745 11.639813 10.831628 10.474569 19 O 11.655411 11.261321 10.016365 9.863617 9.050855 20 O 8.267595 8.769590 7.710062 5.512991 5.474516 21 O 12.222447 12.170329 10.670491 9.655999 8.874333 22 O 13.418345 13.242353 11.891907 11.260119 10.507369 23 O 7.434181 7.578088 6.570349 5.194789 4.927305 24 O 10.600701 10.186113 8.586161 8.267636 7.176712 25 O 6.852925 6.327288 4.423093 4.076771 2.330167 26 O 8.436918 8.255550 6.624195 5.643409 4.599535 27 O 11.025425 11.065210 9.919755 8.897330 8.422350 28 O 9.862722 9.999288 8.692864 7.286750 6.766435 29 P 12.222365 12.083418 10.892140 10.251851 9.627973 30 P 8.254385 8.400645 7.148327 5.637262 5.167522 31 P 10.832492 10.730111 9.308095 8.407364 7.644346 32 H 4.380417 2.057640 2.060829 5.117951 4.486681 33 H 5.196160 5.512113 4.509350 2.129689 2.145881 34 H 9.153041 8.464371 6.538990 6.665348 5.101166 35 H 7.436180 6.858855 5.161629 5.084145 3.727927 36 H 8.881130 8.209734 6.103810 6.109510 4.324881 37 H 8.717022 7.448641 5.182423 6.605190 4.507648 38 H 6.356333 5.140643 3.063354 4.538533 2.615020 39 H 6.403340 5.469514 3.388094 4.135310 2.097160 40 H 1.009066 2.506711 4.713581 4.067510 5.510702 41 H 1.008651 3.235373 4.771020 2.789005 4.727458 42 H 9.711782 8.490890 6.113125 7.361735 5.185312 43 H 6.043714 4.260177 1.899803 4.906325 2.980236 44 H 11.919316 11.950286 11.151594 10.394381 10.121668 45 H 11.215585 10.722214 9.327701 9.298701 8.324721 46 H 7.611884 8.321079 7.513310 4.994995 5.333561 47 H 12.939456 12.840324 11.353127 10.467862 9.668682 16 17 18 19 20 16 O 0.000000 17 O 2.688165 0.000000 18 O 10.891015 11.144895 0.000000 19 O 8.853955 9.134987 2.505240 0.000000 20 O 7.008587 7.624546 7.123218 6.727252 0.000000 21 O 8.324080 9.568546 4.559449 4.160812 4.761946 22 O 9.989277 10.840605 2.594380 2.657897 6.930041 23 O 6.621928 6.572896 5.757070 4.969710 2.628098 24 O 6.534296 7.379990 4.555774 2.861132 4.720477 25 O 3.054219 3.605102 9.583880 8.061604 4.352493 26 O 4.810993 5.756977 7.110234 5.861374 2.496806 27 O 8.783281 9.309094 2.559081 2.555297 4.724932 28 O 7.213378 8.058347 5.095972 4.590545 2.449807 29 P 9.584514 10.095906 1.588217 1.598139 6.346354 30 P 6.260891 6.785739 6.112886 5.331082 1.599815 31 P 7.491542 8.380142 4.062574 3.250912 4.019427 32 H 6.806282 4.186510 12.901896 11.262020 9.603000 33 H 5.437917 5.187907 10.052086 9.034707 3.928099 34 H 3.967672 5.003622 6.982814 5.107527 4.479067 35 H 4.210169 4.319884 7.135437 5.474579 3.981960 36 H 2.546057 4.414461 9.270590 7.577809 4.753372 37 H 2.085759 2.877552 9.109331 6.949366 6.449230 38 H 3.316017 2.074083 9.196705 7.336177 5.948199 39 H 2.797471 2.618200 11.433172 9.759170 6.296237 40 H 9.589511 7.497292 13.115910 12.247771 9.185641 41 H 9.046310 7.336425 12.243050 11.521677 7.736404 42 H 0.969520 3.597461 10.825970 8.762165 7.163052 43 H 3.605788 0.985629 11.426554 9.512087 7.833502 44 H 10.809272 10.829460 0.972686 2.553306 7.124760 45 H 7.893855 8.284567 3.350296 0.988169 6.249767 46 H 7.469909 7.783783 7.377093 7.122611 0.971821 47 H 9.003238 10.203678 4.068898 3.821007 5.668628 21 22 23 24 25 21 O 0.000000 22 O 2.832538 0.000000 23 O 4.873830 6.111916 0.000000 24 O 2.645415 3.521184 3.611484 0.000000 25 O 7.149179 9.099401 4.336543 5.686227 0.000000 26 O 4.366487 6.451608 2.629364 3.301912 2.828900 27 O 2.555267 2.557847 3.704398 2.561342 7.277039 28 O 2.459913 4.515545 2.639223 2.626721 5.320052 29 P 3.248611 1.481228 5.094269 3.109635 8.484524 30 P 4.038528 5.903535 1.474013 3.296599 3.960326 31 P 1.586176 3.079523 3.451988 1.488528 6.152222 32 H 12.424631 13.371292 8.212319 10.191544 6.466462 33 H 8.094940 10.054933 4.311736 6.984784 2.513777 34 H 4.605177 6.103343 3.602250 2.598350 3.388630 35 H 5.537453 6.885393 2.538559 3.489151 2.692747 36 H 6.175271 8.252489 4.950264 4.890610 2.054708 37 H 7.124381 8.362541 5.406431 4.936436 3.311217 38 H 7.907710 9.087278 4.560374 5.683254 2.754775 39 H 9.161062 11.008661 6.144881 7.523119 2.072842 40 H 13.045833 14.111445 8.215819 11.356993 7.771554 41 H 11.874553 13.145840 7.103185 10.435298 6.804609 42 H 8.003150 9.705455 6.909771 6.352369 3.581541 43 H 10.108052 11.327745 6.693284 7.905031 3.962680 44 H 5.158556 3.426197 5.483676 4.751439 9.436121 45 H 3.835993 2.976378 4.522779 2.035510 7.225432 46 H 5.536774 7.498016 2.641034 5.374591 4.627694 47 H 0.989428 1.989644 5.532410 2.971870 7.990334 26 27 28 29 30 26 O 0.000000 27 O 4.648755 0.000000 28 O 2.540922 2.548741 0.000000 29 P 5.948848 1.654441 4.071110 0.000000 30 P 1.589993 3.690580 1.657458 5.202076 0.000000 31 P 3.413565 1.639416 1.596022 2.748204 2.902878 32 H 8.556111 11.447075 10.490249 12.282240 8.976024 33 H 3.944286 7.816527 5.808350 9.255258 4.215659 34 H 2.068407 4.840598 3.626977 5.650093 3.164758 35 H 2.080628 5.068720 3.836784 6.085677 2.692359 36 H 2.591966 6.910532 4.972788 7.941015 4.164544 37 H 4.069103 7.223154 6.124571 7.847242 5.303596 38 H 4.182916 7.373586 6.249170 8.229968 4.949409 39 H 4.888401 9.231676 7.381554 10.355370 5.979569 40 H 9.338028 11.733476 10.706904 12.869265 9.120043 41 H 8.185935 10.689517 9.465014 11.963107 7.878565 42 H 4.870442 8.708235 7.153160 9.439855 6.398338 43 H 6.195842 9.652619 8.438302 10.482145 7.060020 44 H 7.127641 2.848243 5.289435 2.166550 6.068319 45 H 5.094196 2.621414 4.139867 2.143549 4.774384 46 H 3.192832 5.139034 3.157434 6.774769 2.135826 47 H 5.234464 2.596557 3.298979 2.766657 4.867313 31 32 33 34 35 31 P 0.000000 32 H 10.992326 0.000000 33 H 7.035974 6.439837 0.000000 34 H 3.577723 8.288218 5.278764 0.000000 35 H 4.200249 6.913169 4.031790 1.781389 0.000000 36 H 5.488710 8.053768 4.375276 2.514184 3.063768 37 H 6.101021 6.730168 5.619224 2.570120 2.878290 38 H 6.587689 4.727770 4.175521 3.568228 2.430124 39 H 8.143984 5.305843 3.324383 5.052233 4.323325 40 H 11.620686 4.487088 6.194559 9.962992 8.231111 41 H 10.530618 5.268397 4.865494 9.110070 7.392295 42 H 7.323649 7.751730 6.051363 3.888994 4.529554 43 H 8.840549 3.215285 5.076957 5.631300 4.672944 44 H 4.391605 12.313706 9.792379 6.992455 6.925236 45 H 2.797779 10.646201 8.376707 4.168127 4.672865 46 H 4.685272 9.333660 3.675964 5.115587 4.308050 47 H 2.119786 13.037801 8.982796 5.228673 6.200088 36 37 38 39 40 36 H 0.000000 37 H 2.792164 0.000000 38 H 3.765952 2.411245 0.000000 39 H 3.447453 3.870469 3.047916 0.000000 40 H 9.782179 9.441268 7.053996 7.246158 0.000000 41 H 8.836537 8.939471 6.621794 6.585414 1.745082 42 H 2.460942 2.302372 4.051040 3.638942 10.506579 43 H 5.119530 3.717659 2.279916 2.820443 6.608871 44 H 9.307923 8.981537 8.853494 11.211530 12.443824 45 H 6.652415 6.003743 6.538539 8.903496 11.846386 46 H 5.381727 6.913709 6.075082 6.431841 8.512352 47 H 6.977920 7.679224 8.533638 9.974322 13.730345 41 42 43 44 45 41 H 0.000000 42 H 9.905988 0.000000 43 H 6.578108 4.540898 0.000000 44 H 11.643482 10.826405 11.039059 0.000000 45 H 11.112394 7.781764 8.715569 3.409540 0.000000 46 H 7.012610 7.730644 7.871635 7.274011 6.715033 47 H 12.611485 8.654056 10.751700 4.790838 3.659503 46 47 46 H 0.000000 47 H 6.394597 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.990721 -0.808083 -1.983505 2 6 0 3.453885 -0.707926 1.563084 3 6 0 -0.209115 1.489903 0.175854 4 6 0 4.853675 -1.651919 0.280242 5 6 0 5.768114 -2.477648 -0.406605 6 6 0 4.598569 -0.403680 -0.295351 7 6 0 0.961510 2.389518 0.544887 8 6 0 1.666207 3.028389 -0.673081 9 6 0 2.753400 1.991432 -0.980724 10 6 0 3.155593 1.565763 0.452058 11 7 0 6.120270 -3.699697 0.053063 12 7 0 6.327282 -2.027485 -1.547273 13 7 0 5.142811 0.069532 -1.431933 14 7 0 4.128213 -1.826988 1.443414 15 7 0 3.677464 0.196865 0.537843 16 8 0 2.311254 4.237405 -0.319692 17 8 0 3.780986 2.508565 -1.760952 18 8 0 -6.233991 -2.380108 -1.661899 19 8 0 -4.789128 -0.547730 -2.573485 20 8 0 -1.073425 -0.909626 3.022808 21 8 0 -5.135267 0.895046 1.313794 22 8 0 -6.735280 0.035727 -0.859867 23 8 0 -0.959435 -1.467766 0.457192 24 8 0 -3.355983 1.000706 -0.640996 25 8 0 1.975699 1.628800 1.232995 26 8 0 -0.770625 0.974532 1.412747 27 8 0 -4.609173 -1.166837 -0.100862 28 8 0 -2.983923 -0.253203 1.636929 29 15 0 -5.703386 -0.923270 -1.317639 30 15 0 -1.351092 -0.503105 1.500622 31 15 0 -3.966560 0.227261 0.474662 32 1 0 6.467782 -0.490230 -2.907783 33 1 0 2.774308 -0.467402 2.367559 34 1 0 -0.995086 2.044237 -0.343287 35 1 0 0.109993 0.650701 -0.444309 36 1 0 0.608213 3.162351 1.237971 37 1 0 0.989692 3.167899 -1.528005 38 1 0 2.266690 1.123719 -1.459403 39 1 0 3.911455 2.258613 0.842022 40 1 0 6.692818 -4.289942 -0.531756 41 1 0 5.627357 -4.099322 0.837100 42 1 0 1.629290 4.908607 -0.163538 43 1 0 4.412635 1.762835 -1.888898 44 1 0 -5.575058 -2.933494 -2.115428 45 1 0 -4.142457 0.153922 -2.316620 46 1 0 -0.598311 -1.756684 3.057419 47 1 0 -5.965052 0.866747 0.775627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2145223 0.0529501 0.0497570 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4021.4386044630 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67121189 A.U. after 11 cycles Convg = 0.8704D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002030081 RMS 0.000403203 Step number 52 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.78D-01 RLast= 1.41D-01 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00036 0.00262 0.00348 0.00412 0.00559 Eigenvalues --- 0.00717 0.00872 0.01227 0.01319 0.01361 Eigenvalues --- 0.01939 0.02113 0.02189 0.02245 0.02369 Eigenvalues --- 0.02529 0.02761 0.02871 0.03017 0.03044 Eigenvalues --- 0.03169 0.03486 0.03679 0.03976 0.04261 Eigenvalues --- 0.04567 0.04938 0.05187 0.05227 0.05305 Eigenvalues --- 0.05452 0.05537 0.05658 0.05783 0.06077 Eigenvalues --- 0.06118 0.06257 0.06438 0.06939 0.07421 Eigenvalues --- 0.07793 0.09339 0.10382 0.11752 0.12349 Eigenvalues --- 0.13167 0.13512 0.13952 0.14284 0.14788 Eigenvalues --- 0.15154 0.15414 0.15569 0.15739 0.15956 Eigenvalues --- 0.16000 0.16002 0.16009 0.16114 0.16152 Eigenvalues --- 0.16254 0.16604 0.16746 0.17457 0.17643 Eigenvalues --- 0.18450 0.19126 0.19552 0.20307 0.20762 Eigenvalues --- 0.21504 0.21882 0.22473 0.23373 0.23628 Eigenvalues --- 0.23729 0.23998 0.24722 0.24941 0.24994 Eigenvalues --- 0.25294 0.25702 0.26095 0.27554 0.28244 Eigenvalues --- 0.28867 0.29793 0.33581 0.33917 0.34020 Eigenvalues --- 0.34093 0.34277 0.34495 0.34692 0.35829 Eigenvalues --- 0.38907 0.39687 0.39952 0.41231 0.42292 Eigenvalues --- 0.43345 0.44019 0.44275 0.44773 0.47097 Eigenvalues --- 0.49570 0.50202 0.51135 0.51172 0.51705 Eigenvalues --- 0.52579 0.53412 0.54199 0.55262 0.56359 Eigenvalues --- 0.59587 0.61321 0.62240 0.64583 0.69343 Eigenvalues --- 0.73069 0.74400 0.76830 0.78396 0.79579 Eigenvalues --- 0.88812 0.92832 0.95210 0.97839 0.98586 Eigenvalues --- 0.99149 0.99446 0.99886 1.00896 1.01499 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.82259 -0.25255 0.42995 Cosine: 0.987 > 0.500 Length: 0.919 GDIIS step was calculated using 3 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.05788696 RMS(Int)= 0.00057841 Iteration 2 RMS(Cart)= 0.00194126 RMS(Int)= 0.00001070 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00001068 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52864 -0.00035 -0.00045 -0.00058 -0.00103 2.52761 R2 2.53068 -0.00033 -0.00058 -0.00038 -0.00096 2.52971 R3 2.05529 -0.00009 -0.00014 -0.00014 -0.00028 2.05501 R4 2.47932 0.00002 -0.00015 0.00090 0.00075 2.48006 R5 2.61831 -0.00042 -0.00029 -0.00065 -0.00093 2.61738 R6 2.04130 -0.00009 -0.00028 0.00006 -0.00022 2.04108 R7 2.87577 -0.00026 -0.00167 0.00354 0.00186 2.87764 R8 2.74551 -0.00002 0.00092 -0.00012 0.00080 2.74631 R9 2.06538 0.00029 0.00071 0.00013 0.00084 2.06622 R10 2.06205 0.00113 0.00271 0.00063 0.00333 2.06538 R11 2.66564 0.00031 0.00037 0.00102 0.00139 2.66703 R12 2.64190 -0.00012 0.00020 -0.00070 -0.00050 2.64139 R13 2.61159 0.00010 0.00056 -0.00031 0.00025 2.61184 R14 2.55547 -0.00008 -0.00004 -0.00029 -0.00033 2.55514 R15 2.54688 -0.00012 -0.00011 -0.00030 -0.00041 2.54648 R16 2.54373 -0.00047 -0.00098 0.00192 0.00093 2.54466 R17 2.60707 -0.00003 -0.00063 0.00092 0.00029 2.60736 R18 2.92035 -0.00050 -0.00276 0.00483 0.00206 2.92240 R19 2.72590 -0.00032 -0.00144 0.00180 0.00036 2.72626 R20 2.07221 -0.00019 -0.00051 -0.00034 -0.00085 2.07136 R21 2.89807 0.00122 0.00591 -0.00491 0.00099 2.89907 R22 2.67427 0.00059 0.00136 -0.00064 0.00072 2.67499 R23 2.07701 0.00006 0.00003 -0.00005 -0.00002 2.07699 R24 2.92500 0.00008 -0.00058 -0.00165 -0.00221 2.92278 R25 2.62673 0.00120 0.00137 -0.00139 -0.00003 2.62670 R26 2.08637 0.00002 -0.00004 -0.00176 -0.00179 2.08458 R27 2.77320 -0.00026 -0.00136 0.00193 0.00058 2.77377 R28 2.67647 -0.00061 -0.00003 -0.00090 -0.00093 2.67555 R29 2.07306 -0.00006 -0.00035 -0.00001 -0.00036 2.07270 R30 1.90686 -0.00012 -0.00022 -0.00002 -0.00024 1.90662 R31 1.90607 -0.00011 -0.00020 -0.00009 -0.00028 1.90579 R32 1.83213 0.00010 0.00012 0.00017 0.00029 1.83242 R33 1.86257 0.00068 0.00023 0.00177 0.00200 1.86457 R34 3.00130 0.00003 0.00061 0.00001 0.00062 3.00192 R35 1.83811 0.00016 0.00055 -0.00008 0.00047 1.83858 R36 3.02004 -0.00077 0.00027 0.00024 0.00051 3.02056 R37 1.86737 -0.00114 -0.00238 0.00107 -0.00132 1.86605 R38 3.02321 0.00033 0.00109 0.00050 0.00159 3.02480 R39 1.83648 0.00014 0.00029 0.00001 0.00030 1.83677 R40 2.99744 0.00063 0.00128 -0.00021 0.00106 2.99850 R41 1.86975 0.00011 -0.00111 0.00104 -0.00007 1.86968 R42 2.79911 -0.00003 -0.00045 0.00043 -0.00002 2.79910 R43 2.78548 0.00032 0.00047 0.00029 0.00076 2.78625 R44 2.81291 -0.00034 -0.00109 0.00159 0.00050 2.81341 R45 3.00465 -0.00016 0.00054 -0.00021 0.00033 3.00498 R46 3.12644 0.00056 -0.00044 0.00093 0.00049 3.12693 R47 3.09805 0.00057 -0.00153 0.00047 -0.00106 3.09699 R48 3.13214 -0.00003 0.00078 0.00099 0.00177 3.13391 R49 3.01605 -0.00015 0.00091 0.00081 0.00172 3.01776 A1 2.24233 0.00013 0.00026 0.00104 0.00130 2.24362 A2 2.01867 0.00003 0.00024 -0.00014 0.00011 2.01877 A3 2.02219 -0.00016 -0.00050 -0.00090 -0.00140 2.02079 A4 1.98948 -0.00004 -0.00057 -0.00064 -0.00123 1.98825 A5 2.19099 0.00047 0.00376 0.00026 0.00397 2.19497 A6 2.10271 -0.00043 -0.00320 0.00038 -0.00287 2.09984 A7 1.87606 0.00045 0.00108 -0.00104 0.00000 1.87606 A8 1.94823 -0.00026 -0.00383 -0.00101 -0.00486 1.94337 A9 1.94712 -0.00003 0.00323 0.00293 0.00614 1.95326 A10 1.88217 -0.00053 -0.00303 -0.00500 -0.00804 1.87412 A11 1.90082 0.00027 0.00248 0.00340 0.00586 1.90668 A12 1.90754 0.00010 0.00003 0.00054 0.00059 1.90813 A13 2.02692 0.00003 -0.00015 0.00071 0.00055 2.02748 A14 2.31307 0.00028 0.00109 0.00003 0.00111 2.31418 A15 1.94319 -0.00030 -0.00094 -0.00074 -0.00169 1.94149 A16 2.13211 0.00017 0.00092 -0.00025 0.00065 2.13276 A17 2.07778 -0.00002 -0.00000 0.00047 0.00046 2.07824 A18 2.07314 -0.00015 -0.00087 -0.00013 -0.00101 2.07213 A19 2.19906 -0.00026 -0.00018 -0.00163 -0.00181 2.19725 A20 1.83573 0.00018 0.00039 0.00067 0.00106 1.83679 A21 2.24831 0.00008 -0.00017 0.00093 0.00076 2.24907 A22 1.98673 -0.00069 -0.00627 0.00139 -0.00486 1.98187 A23 1.92278 0.00015 0.00362 -0.00154 0.00207 1.92485 A24 1.89871 0.00046 0.00213 0.00227 0.00440 1.90310 A25 1.84769 0.00032 -0.00016 -0.00235 -0.00254 1.84515 A26 1.93232 -0.00008 0.00029 -0.00037 -0.00006 1.93226 A27 1.87202 -0.00014 0.00074 0.00039 0.00113 1.87316 A28 1.77403 -0.00026 -0.00160 -0.00356 -0.00520 1.76883 A29 1.94360 -0.00002 0.00054 -0.00249 -0.00193 1.94167 A30 1.96583 -0.00005 -0.00013 0.00128 0.00116 1.96699 A31 1.88034 0.00046 0.00249 0.00295 0.00543 1.88577 A32 1.94565 -0.00001 -0.00051 0.00169 0.00119 1.94684 A33 1.94589 -0.00010 -0.00070 0.00000 -0.00072 1.94517 A34 1.75632 -0.00045 -0.00322 0.00226 -0.00100 1.75532 A35 1.96614 0.00025 0.00140 0.00326 0.00467 1.97081 A36 1.88165 -0.00022 -0.00263 -0.00424 -0.00688 1.87477 A37 2.01508 0.00031 0.00257 0.00031 0.00289 2.01796 A38 1.87522 -0.00005 -0.00180 -0.00366 -0.00547 1.86975 A39 1.95511 0.00008 0.00270 0.00152 0.00423 1.95934 A40 1.98563 0.00058 0.00109 -0.00498 -0.00392 1.98171 A41 1.85635 0.00029 -0.00035 -0.00156 -0.00194 1.85441 A42 1.91176 -0.00017 0.00130 0.00211 0.00342 1.91518 A43 1.88130 -0.00116 -0.00663 0.00102 -0.00562 1.87568 A44 1.90004 0.00024 0.00319 0.00394 0.00713 1.90717 A45 1.92824 0.00021 0.00122 -0.00069 0.00054 1.92879 A46 2.07072 0.00003 0.00020 0.00037 0.00057 2.07129 A47 2.08863 -0.00000 0.00094 -0.00070 0.00024 2.08886 A48 2.08982 -0.00004 -0.00022 0.00044 0.00022 2.09004 A49 2.06683 -0.00017 -0.00026 -0.00101 -0.00128 2.06556 A50 1.95345 0.00030 0.00034 0.00042 0.00076 1.95421 A51 1.81164 0.00015 0.00070 0.00090 0.00162 1.81326 A52 1.84456 0.00002 0.00046 -0.00014 0.00032 1.84488 A53 2.20807 -0.00066 -0.00216 0.00292 0.00075 2.20882 A54 2.22456 0.00066 0.00182 -0.00195 -0.00015 2.22441 A55 1.88710 0.00023 0.00088 0.00185 0.00273 1.88983 A56 1.83915 0.00157 0.00665 -0.00468 0.00198 1.84113 A57 1.97861 -0.00029 -0.00402 0.00261 -0.00141 1.97721 A58 1.91448 -0.00120 -0.00370 -0.00280 -0.00650 1.90798 A59 1.91795 0.00006 -0.00045 -0.00160 -0.00205 1.91589 A60 1.89456 0.00079 0.00368 0.00217 0.00585 1.90041 A61 1.92427 -0.00004 0.00008 0.00017 0.00022 1.92449 A62 2.11509 -0.00040 -0.00376 0.00441 0.00066 2.11574 A63 1.97386 0.00203 0.00779 -0.00535 0.00244 1.97631 A64 2.20437 -0.00181 -0.00449 -0.00755 -0.01204 2.19233 A65 1.80939 0.00018 -0.00102 0.00210 0.00108 1.81047 A66 2.01321 0.00003 0.00317 0.00002 0.00318 2.01639 A67 1.81866 0.00033 0.00107 0.00203 0.00309 1.82176 A68 2.08203 -0.00006 -0.00085 -0.00019 -0.00105 2.08098 A69 1.80716 -0.00098 -0.00375 -0.00423 -0.00799 1.79918 A70 1.90580 0.00044 0.00095 0.00016 0.00109 1.90689 A71 2.05005 -0.00004 0.00028 -0.00072 -0.00044 2.04961 A72 1.79812 0.00027 0.00109 0.00236 0.00345 1.80157 A73 1.70222 0.00044 -0.00040 -0.00120 -0.00159 1.70063 A74 2.06244 -0.00006 -0.00239 0.00071 -0.00168 2.06076 A75 2.00275 -0.00008 -0.00091 0.00269 0.00177 2.00453 A76 1.79679 -0.00048 0.00309 -0.00458 -0.00150 1.79529 A77 2.07143 0.00013 0.00060 0.00127 0.00186 2.07330 A78 1.82855 0.00069 0.00135 -0.00102 0.00032 1.82887 A79 1.76718 0.00021 0.00224 -0.00274 -0.00051 1.76667 A80 1.91720 0.00024 0.00108 0.00272 0.00380 1.92100 A81 2.03721 -0.00005 0.00080 0.00033 0.00113 2.03834 A82 1.81418 -0.00135 -0.00700 -0.00123 -0.00824 1.80594 D1 -0.00134 -0.00004 -0.00139 -0.00058 -0.00197 -0.00331 D2 -3.14107 -0.00003 -0.00090 -0.00151 -0.00241 3.13971 D3 0.00123 -0.00001 0.00006 -0.00188 -0.00183 -0.00060 D4 3.14096 -0.00002 -0.00044 -0.00095 -0.00139 3.13957 D5 0.01190 0.00002 0.00133 -0.00141 -0.00008 0.01182 D6 -3.13059 -0.00018 -0.00738 -0.00919 -0.01661 3.13599 D7 -0.01840 0.00005 0.00130 0.00223 0.00353 -0.01488 D8 -3.04921 -0.00012 0.00000 -0.00527 -0.00526 -3.05448 D9 3.12404 0.00024 0.00952 0.00957 0.01906 -3.14009 D10 0.09322 0.00008 0.00822 0.00207 0.01027 0.10349 D11 -3.13498 0.00048 0.00136 -0.01282 -0.01147 3.13674 D12 1.07607 0.00042 0.00317 -0.00966 -0.00647 1.06959 D13 -0.97138 0.00024 -0.00106 -0.01058 -0.01165 -0.98303 D14 -1.07437 -0.00003 -0.00384 -0.02012 -0.02396 -1.09833 D15 3.13668 -0.00009 -0.00203 -0.01696 -0.01897 3.11771 D16 1.08923 -0.00027 -0.00626 -0.01789 -0.02414 1.06509 D17 1.06548 -0.00011 -0.00423 -0.01803 -0.02227 1.04320 D18 -1.00666 -0.00018 -0.00242 -0.01487 -0.01728 -1.02394 D19 -3.05411 -0.00035 -0.00665 -0.01580 -0.02246 -3.07657 D20 -2.51551 -0.00030 -0.04908 0.03481 -0.01427 -2.52978 D21 1.66478 0.00005 -0.04345 0.03938 -0.00410 1.66069 D22 -0.40342 0.00009 -0.04316 0.03967 -0.00347 -0.40689 D23 3.12195 0.00010 0.00200 0.00304 0.00505 3.12700 D24 -0.00035 -0.00003 -0.00068 -0.00243 -0.00312 -0.00347 D25 -0.02348 -0.00002 -0.00053 -0.00088 -0.00141 -0.02489 D26 3.13740 -0.00015 -0.00321 -0.00636 -0.00957 3.12782 D27 0.00034 -0.00002 -0.00073 -0.00020 -0.00092 -0.00058 D28 3.12859 0.00002 0.00236 -0.00187 0.00050 3.12909 D29 -3.13821 0.00007 0.00127 0.00290 0.00417 -3.13404 D30 -0.00996 0.00012 0.00436 0.00123 0.00559 -0.00437 D31 -3.13874 0.00003 -0.00110 0.00385 0.00275 -3.13599 D32 -0.00085 -0.00009 -0.00353 0.00007 -0.00346 -0.00431 D33 3.01789 -0.00009 0.00063 -0.00245 -0.00181 3.01608 D34 0.15414 -0.00005 -0.00301 -0.00295 -0.00596 0.14818 D35 -0.14294 0.00004 0.00332 0.00302 0.00634 -0.13660 D36 -3.00668 0.00008 -0.00032 0.00252 0.00219 -3.00449 D37 0.00079 0.00007 0.00163 0.00281 0.00444 0.00523 D38 -3.12218 -0.00006 -0.00098 -0.00247 -0.00346 -3.12563 D39 -0.00070 0.00004 0.00103 0.00221 0.00323 0.00253 D40 -3.12576 -0.00001 -0.00280 0.00429 0.00148 -3.12429 D41 0.01606 -0.00009 -0.00329 -0.00195 -0.00524 0.01082 D42 3.04548 -0.00004 -0.00232 0.00605 0.00373 3.04921 D43 -3.13939 -0.00005 -0.00008 -0.00371 -0.00379 3.14001 D44 -0.10996 0.00001 0.00089 0.00429 0.00518 -0.10479 D45 -1.58800 0.00020 0.00492 0.01093 0.01585 -1.57216 D46 2.69692 -0.00019 0.00269 0.01043 0.01311 2.71003 D47 0.49597 0.00000 0.00330 0.01141 0.01471 0.51068 D48 0.52655 0.00019 0.00557 0.00824 0.01379 0.54034 D49 -1.47171 -0.00019 0.00333 0.00773 0.01106 -1.46065 D50 2.61053 -0.00001 0.00394 0.00871 0.01265 2.62318 D51 2.54986 0.00016 0.00649 0.00720 0.01368 2.56354 D52 0.55160 -0.00022 0.00426 0.00669 0.01095 0.56254 D53 -1.64935 -0.00003 0.00487 0.00768 0.01254 -1.63681 D54 1.99374 -0.00075 -0.00844 -0.00845 -0.01690 1.97684 D55 -0.16164 -0.00021 -0.00284 -0.00777 -0.01061 -0.17226 D56 -2.22552 -0.00021 -0.00345 -0.00635 -0.00981 -2.23533 D57 -0.65741 0.00000 -0.00599 -0.00680 -0.01279 -0.67019 D58 -2.81319 -0.00021 -0.00775 -0.01022 -0.01797 -2.83116 D59 1.30386 -0.00032 -0.01023 -0.01129 -0.02151 1.28236 D60 1.38727 0.00003 -0.00514 -0.01008 -0.01524 1.37204 D61 -0.76851 -0.00018 -0.00690 -0.01350 -0.02042 -0.78893 D62 -2.93464 -0.00028 -0.00939 -0.01457 -0.02396 -2.95860 D63 -2.75565 0.00021 -0.00467 -0.00703 -0.01171 -2.76736 D64 1.37175 0.00000 -0.00644 -0.01045 -0.01689 1.35486 D65 -0.79438 -0.00010 -0.00892 -0.01152 -0.02043 -0.81481 D66 -1.25513 0.00002 -0.00763 -0.00093 -0.00858 -1.26371 D67 3.09689 0.00010 -0.00734 0.00291 -0.00442 3.09247 D68 0.95677 -0.00014 -0.00793 -0.00118 -0.00911 0.94767 D69 2.65901 -0.00084 -0.00321 0.00029 -0.00291 2.65610 D70 0.59071 0.00007 0.00458 0.00292 0.00750 0.59820 D71 -1.49343 -0.00025 0.00263 0.00349 0.00613 -1.48731 D72 -1.50264 -0.00068 -0.00234 0.00595 0.00361 -1.49903 D73 2.71225 0.00023 0.00544 0.00858 0.01402 2.72626 D74 0.62811 -0.00009 0.00349 0.00915 0.01265 0.64076 D75 0.69281 -0.00039 0.00165 0.00523 0.00687 0.69968 D76 -1.37549 0.00052 0.00944 0.00785 0.01728 -1.35822 D77 2.82355 0.00020 0.00749 0.00843 0.01591 2.83946 D78 3.13815 0.00005 -0.00139 0.00366 0.00226 3.14041 D79 1.13388 0.00024 0.00004 -0.00183 -0.00179 1.13209 D80 -1.02001 -0.00001 -0.00180 0.00164 -0.00017 -1.02018 D81 -2.48539 0.00016 0.00710 -0.00557 0.00153 -2.48387 D82 0.79069 0.00002 0.00569 -0.01488 -0.00919 0.78150 D83 -0.43145 0.00009 0.00290 -0.00978 -0.00687 -0.43832 D84 2.84463 -0.00005 0.00149 -0.01909 -0.01759 2.82705 D85 1.66058 -0.00020 0.00233 -0.00778 -0.00546 1.65512 D86 -1.34652 -0.00033 0.00093 -0.01710 -0.01618 -1.36270 D87 -0.27320 -0.00013 -0.00222 0.00443 0.00223 -0.27097 D88 -2.40892 -0.00034 0.00036 0.01066 0.01101 -2.39791 D89 1.80016 -0.00005 -0.00020 0.00567 0.00547 1.80563 D90 0.64275 -0.00046 -0.02522 -0.01216 -0.03739 0.60536 D91 2.95098 -0.00036 -0.02484 -0.01060 -0.03544 2.91553 D92 -1.24340 0.00043 -0.02115 -0.00899 -0.03013 -1.27354 D93 -2.75305 0.00018 0.00184 0.00759 0.00942 -2.74363 D94 1.26269 0.00001 -0.00094 0.00575 0.00481 1.26751 D95 -0.85832 0.00027 0.00138 0.00906 0.01044 -0.84789 D96 0.07591 -0.00021 0.01692 -0.02843 -0.01151 0.06440 D97 -2.22408 -0.00033 0.01899 -0.03097 -0.01199 -2.23607 D98 2.22262 -0.00000 0.01566 -0.02632 -0.01067 2.21196 D99 1.32608 0.00022 0.00538 0.00673 0.01212 1.33820 D100 -0.82047 -0.00074 0.00245 0.00313 0.00557 -0.81490 D101 -2.70283 0.00043 0.00881 0.00569 0.01450 -2.68833 D102 2.60513 -0.00002 0.00852 -0.02522 -0.01670 2.58843 D103 0.31250 -0.00016 0.00900 -0.02695 -0.01794 0.29456 D104 -1.91487 0.00039 0.00927 -0.02712 -0.01785 -1.93273 D105 -3.09635 -0.00016 -0.00074 0.00504 0.00429 -3.09206 D106 1.29904 -0.00013 0.00131 0.00353 0.00485 1.30388 D107 -0.93633 0.00031 0.00415 0.00634 0.01049 -0.92584 D108 1.27393 0.00055 0.00157 0.00148 0.00305 1.27698 D109 -0.96930 -0.00022 -0.00075 -0.00110 -0.00185 -0.97115 D110 3.12162 0.00055 0.00203 -0.00226 -0.00022 3.12140 D111 3.11400 -0.00026 -0.01529 -0.04581 -0.06110 3.05290 D112 -0.98809 -0.00005 -0.01565 -0.04617 -0.06182 -1.04991 D113 1.27639 -0.00056 -0.01693 -0.04704 -0.06397 1.21243 D114 -2.70813 -0.00004 0.00842 0.02866 0.03709 -2.67104 D115 -0.43228 0.00027 0.01162 0.02829 0.03990 -0.39238 D116 1.68148 -0.00045 0.00829 0.03102 0.03931 1.72079 Item Value Threshold Converged? Maximum Force 0.002030 0.002500 YES RMS Force 0.000403 0.001667 YES Maximum Displacement 0.230940 0.010000 NO RMS Displacement 0.058399 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362232 0.000000 3 C 6.908610 4.474943 0.000000 4 C 2.669067 2.122180 5.925835 0.000000 5 C 2.305764 3.519248 7.157210 1.411334 0.000000 6 C 2.225752 2.203777 5.154410 1.397765 2.384414 7 C 6.458022 4.095764 1.522780 5.604816 6.892184 8 C 5.917382 4.703464 2.567576 5.736060 6.863559 9 C 4.384888 3.770511 3.201960 4.382946 5.412795 10 C 4.428511 2.548457 3.370388 3.643393 4.891566 11 N 3.537337 4.285806 8.144792 2.419458 1.352123 12 N 1.337553 4.437772 7.572886 2.378252 1.347538 13 N 1.338667 3.525771 5.726449 2.444178 2.815089 14 N 4.030172 1.312393 5.579317 1.382126 2.557821 15 N 3.567000 1.385058 4.092566 2.207124 3.525169 16 O 6.467540 5.404919 3.762041 6.440159 7.553191 17 O 3.978055 4.633059 4.533079 4.747394 5.524394 18 O 12.334223 10.415065 7.351670 11.342327 12.128796 19 O 10.779468 9.247649 5.645894 10.141946 10.976610 20 O 8.567921 4.705888 3.822320 6.487453 7.713006 21 O 11.669896 8.687838 5.059994 10.306962 11.487385 22 O 12.768188 10.493747 6.705569 11.763674 12.761368 23 O 7.334389 4.636681 3.060753 5.796721 6.815575 24 O 9.563634 7.320279 3.220055 8.641141 9.733568 25 O 5.685792 2.779749 2.433825 4.461525 5.819788 26 O 7.717940 4.519127 1.453287 6.262084 7.559426 27 O 10.743771 8.271765 5.112013 9.495125 10.469805 28 O 9.636753 6.430962 3.597240 8.031065 9.201726 29 P 11.696267 9.630632 6.132770 10.727741 11.637395 30 P 8.065291 4.791193 2.652651 6.377666 7.567228 31 P 10.259368 7.533971 3.940154 8.989336 10.106962 32 H 1.087466 5.396211 7.565424 3.756279 3.269063 33 H 5.421495 1.080094 4.173184 3.177710 4.553034 34 H 7.684940 5.555167 1.093398 6.921134 8.103538 35 H 6.192784 4.130138 1.092952 5.292758 6.424136 36 H 7.417441 4.808410 2.146940 6.483115 7.811678 37 H 6.389671 5.536877 2.675605 6.431284 7.472078 38 H 4.215401 3.716401 2.946453 4.161671 5.119457 39 H 4.676268 3.090594 4.242005 4.072479 5.251972 40 H 3.835265 5.266920 8.984115 3.317661 2.038491 41 H 4.347841 4.096183 8.071830 2.627298 2.048377 42 H 7.420676 6.147279 3.906536 7.322333 8.470729 43 H 3.003695 4.347570 5.046735 4.058609 4.679018 44 H 11.784234 10.106129 7.292516 10.872754 11.572945 45 H 10.148373 8.566921 4.760994 9.533525 10.431054 46 H 8.256149 4.406627 4.358928 6.037367 7.183031 47 H 12.338776 9.542889 5.785885 11.083433 12.222845 6 7 8 9 10 6 C 0.000000 7 C 4.649832 0.000000 8 C 4.522851 1.546469 0.000000 9 C 3.091709 2.382989 1.534119 0.000000 10 C 2.553653 2.345396 2.369902 1.546671 0.000000 11 N 3.647741 7.981195 8.093726 6.684231 6.057948 12 N 2.683638 7.242138 6.922461 5.397879 5.195009 13 N 1.346578 5.161736 4.619713 3.089919 3.121525 14 N 2.294283 5.337578 5.835031 4.720401 3.666004 15 N 1.379757 3.483184 3.674821 2.521977 1.467818 16 O 5.173090 2.445839 1.415546 2.388052 2.899394 17 O 3.351994 3.646609 2.438536 1.389991 2.486668 18 O 11.125955 8.863552 9.567338 9.990006 10.408692 19 O 9.657504 7.086046 7.528582 8.059071 8.726449 20 O 6.518198 4.604694 6.053556 6.222351 5.516169 21 O 9.896408 6.262954 7.353284 8.244631 8.311952 22 O 11.331673 8.082866 8.832795 9.628535 10.046307 23 O 5.683166 4.321499 5.327755 5.261165 5.129562 24 O 8.038354 4.596804 5.338807 6.139544 6.567647 25 O 3.646927 1.442675 2.383651 2.371149 1.415839 26 O 5.756572 2.400240 3.808475 4.360746 4.075644 27 O 9.236194 6.599229 7.525485 8.029642 8.243293 28 O 7.787569 4.875269 6.148133 6.684288 6.509550 29 P 10.366150 7.606913 8.316953 8.908959 9.350682 30 P 6.170370 3.830624 5.128849 5.387806 5.067083 31 P 8.585244 5.329209 6.350396 7.060388 7.213897 32 H 3.213278 7.091089 6.345767 4.852403 5.145915 33 H 3.227616 3.831562 4.756201 4.146765 2.817347 34 H 6.081175 2.174065 2.859728 3.795771 4.251279 35 H 4.577715 2.180750 2.843586 2.988109 3.303116 36 H 5.561398 1.096115 2.189052 3.300943 3.111014 37 H 5.217635 2.216175 1.099094 2.190885 3.344466 38 H 3.008562 2.683567 2.140894 1.103110 2.148028 39 H 2.987605 2.970396 2.813136 2.177315 1.096826 40 H 4.421665 8.850149 8.870159 7.418369 6.913184 41 H 4.000301 7.984045 8.286798 6.968610 6.195036 42 H 6.086908 2.705929 1.950662 3.236670 3.723126 43 H 2.686272 4.269860 3.264123 1.907393 2.667493 44 H 10.697429 8.810808 9.443239 9.728428 10.182723 45 H 8.963399 6.165537 6.587428 7.193446 7.880181 46 H 6.262628 5.105728 6.478107 6.422976 5.644603 47 H 10.651667 7.028394 8.008519 8.921553 9.105359 11 12 13 14 15 11 N 0.000000 12 N 2.322805 0.000000 13 N 4.166302 2.410977 0.000000 14 N 3.069944 3.718626 3.589584 0.000000 15 N 4.626197 4.041431 2.459380 2.261571 0.000000 16 O 8.811053 7.545785 5.164564 6.564498 4.345288 17 O 6.866516 5.193420 2.800828 5.394705 3.258012 18 O 12.623690 12.597081 11.642103 10.914906 10.511713 19 O 11.700768 11.265362 9.990742 9.902469 9.049044 20 O 8.160485 8.668451 7.636072 5.433699 5.425746 21 O 12.166775 12.111896 10.615500 9.601712 8.823386 22 O 13.431491 13.224585 11.852475 11.266402 10.483527 23 O 7.392327 7.517514 6.525820 5.198218 4.933699 24 O 10.572119 10.143504 8.533889 8.234902 7.130878 25 O 6.847897 6.321392 4.417666 4.070953 2.325240 26 O 8.378971 8.196345 6.578358 5.600893 4.570575 27 O 11.040106 11.049933 9.895849 8.925857 8.428966 28 O 9.799287 9.936688 8.650175 7.247567 6.746112 29 P 12.262630 12.085890 10.872350 10.291874 9.633387 30 P 8.187733 8.329350 7.095742 5.599827 5.145840 31 P 10.799827 10.685421 9.263467 8.382228 7.614663 32 H 4.378824 2.057106 2.059367 5.116667 4.486509 33 H 5.201215 5.514671 4.508806 2.132096 2.143612 34 H 9.118742 8.426327 6.510005 6.644082 5.088789 35 H 7.397035 6.803932 5.112258 5.070720 3.716418 36 H 8.872774 8.202479 6.100054 6.101083 4.321477 37 H 8.708277 7.435040 5.170513 6.602325 4.507393 38 H 6.342338 5.127457 3.053049 4.524211 2.606275 39 H 6.417523 5.486653 3.403692 4.142019 2.102448 40 H 1.008940 2.505419 4.712238 4.069830 5.512269 41 H 1.008502 3.234380 4.769958 2.791741 4.729174 42 H 9.711792 8.493573 6.116622 7.357050 5.182579 43 H 6.030466 4.246132 1.886681 4.897406 2.977072 44 H 12.037042 12.005335 11.173550 10.517486 10.188317 45 H 11.229454 10.704975 9.286321 9.305056 8.299592 46 H 7.502189 8.215877 7.439584 4.925552 5.296322 47 H 12.906793 12.799603 11.308822 10.431876 9.627951 16 17 18 19 20 16 O 0.000000 17 O 2.709659 0.000000 18 O 10.818500 11.101313 0.000000 19 O 8.743633 9.063343 2.506777 0.000000 20 O 7.013575 7.593032 7.164234 6.730086 0.000000 21 O 8.262740 9.526256 4.562550 4.165426 4.748581 22 O 9.878562 10.771602 2.597257 2.657309 6.941706 23 O 6.626106 6.546988 5.798999 4.988812 2.628814 24 O 6.441207 7.319379 4.566342 2.866529 4.696767 25 O 3.044770 3.606590 9.585302 8.020280 4.352323 26 O 4.815332 5.740269 7.078707 5.798500 2.501022 27 O 8.729507 9.269360 2.562623 2.547656 4.750577 28 O 7.219826 8.046848 5.090526 4.580334 2.449432 29 P 9.497357 10.041534 1.588548 1.598411 6.367844 30 P 6.265668 6.763061 6.127278 5.319730 1.600654 31 P 7.436805 8.339345 4.065894 3.247624 4.015532 32 H 6.812479 4.170885 12.885750 11.225823 9.510580 33 H 5.423489 5.183294 10.115552 9.048164 3.887020 34 H 3.972817 4.996938 6.899472 4.997035 4.477071 35 H 4.205422 4.286581 7.131795 5.445359 3.982780 36 H 2.547902 4.425597 9.194861 7.459574 4.774814 37 H 2.085586 2.875594 9.035457 6.846504 6.449252 38 H 3.317862 2.076223 9.171419 7.291543 5.883952 39 H 2.787898 2.627276 11.432099 9.712575 6.291242 40 H 9.589509 7.484584 13.192315 12.291818 9.070851 41 H 9.043911 7.326500 12.346030 11.583779 7.630513 42 H 0.969673 3.615834 10.734606 8.631536 7.184851 43 H 3.626053 0.986687 11.400099 9.459922 7.787327 44 H 10.749773 10.795019 0.972935 2.542097 7.190847 45 H 7.777970 8.207642 3.346795 0.987472 6.228387 46 H 7.481285 7.752592 7.435832 7.138927 0.971978 47 H 8.929582 10.160678 4.073881 3.836203 5.661798 21 22 23 24 25 21 O 0.000000 22 O 2.837514 0.000000 23 O 4.886516 6.138382 0.000000 24 O 2.647587 3.519560 3.623436 0.000000 25 O 7.091049 9.043320 4.369811 5.616593 0.000000 26 O 4.319427 6.393608 2.628540 3.225110 2.828482 27 O 2.555571 2.559044 3.735187 2.564482 7.268363 28 O 2.460538 4.513670 2.641853 2.628640 5.323285 29 P 3.253619 1.481218 5.127130 3.117853 8.458186 30 P 4.028130 5.900506 1.474417 3.275477 3.972620 31 P 1.586739 3.077963 3.469481 1.488792 6.114531 32 H 12.363825 13.324424 8.140184 10.135710 6.458598 33 H 8.031032 10.038481 4.352186 6.934549 2.506021 34 H 4.569127 6.012564 3.586482 2.507354 3.388910 35 H 5.539355 6.868186 2.542138 3.470876 2.709494 36 H 6.087488 8.128057 4.964874 4.767450 2.055369 37 H 7.093614 8.274377 5.399956 4.870506 3.313516 38 H 7.859109 9.035301 4.518260 5.630355 2.738060 39 H 9.102745 10.947170 6.167620 7.453072 2.072654 40 H 12.988234 14.123815 8.161479 11.327878 7.765463 41 H 11.821663 13.171959 7.074738 10.413543 6.800054 42 H 7.941419 9.577406 6.920028 6.250948 3.577638 43 H 10.065928 11.273098 6.660447 7.852686 3.963691 44 H 5.171839 3.425430 5.544390 4.767582 9.463952 45 H 3.834094 2.972186 4.523287 2.033684 7.164051 46 H 5.529633 7.523560 2.639285 5.359746 4.644604 47 H 0.989391 1.999302 5.553908 2.983464 7.932831 26 27 28 29 30 26 O 0.000000 27 O 4.615426 0.000000 28 O 2.540286 2.540775 0.000000 29 P 5.902652 1.654699 4.067005 0.000000 30 P 1.590169 3.697244 1.658395 5.205614 0.000000 31 P 3.366580 1.638857 1.596931 2.750169 2.895623 32 H 8.498239 11.405361 10.429966 12.249442 8.904112 33 H 3.916985 7.840700 5.787177 9.276208 4.208061 34 H 2.063210 4.773299 3.630925 5.562174 3.158249 35 H 2.086540 5.066898 3.858495 6.075226 2.700889 36 H 2.602164 6.847855 4.973460 7.844024 4.177104 37 H 4.071239 7.172068 6.136097 7.769209 5.304427 38 H 4.133866 7.336377 6.215032 8.192264 4.900257 39 H 4.887245 9.220654 7.383279 10.325241 5.985855 40 H 9.274796 11.741319 10.635739 12.906307 9.044927 41 H 8.130917 10.718807 9.404729 12.019576 7.817800 42 H 4.887000 8.646087 7.169303 9.335858 6.413978 43 H 6.170942 9.620391 8.418229 10.442699 7.027820 44 H 7.114670 2.865755 5.300346 2.166113 6.102488 45 H 5.014898 2.601451 4.119605 2.138782 4.744691 46 H 3.199950 5.175801 3.152392 6.810511 2.135288 47 H 5.186143 2.599807 3.299250 2.776779 4.861458 31 32 33 34 35 31 P 0.000000 32 H 10.937230 0.000000 33 H 7.005595 6.438869 0.000000 34 H 3.526479 8.247255 5.263510 0.000000 35 H 4.200299 6.846756 4.039688 1.783566 0.000000 36 H 5.413409 8.046400 4.364145 2.505867 3.071597 37 H 6.064333 6.709988 5.615749 2.578182 2.870480 38 H 6.542753 4.715161 4.156476 3.541945 2.378810 39 H 8.105703 5.321910 3.325918 5.052190 4.323982 40 H 11.584096 4.485479 6.198898 9.923868 8.184696 41 H 10.504937 5.266712 4.870810 9.079421 7.362861 42 H 7.266623 7.755352 6.040603 3.900441 4.532367 43 H 8.802117 3.199892 5.072401 5.620890 4.635272 44 H 4.406401 12.311708 9.895590 6.914893 6.931186 45 H 2.783780 10.598297 8.358806 4.050172 4.632780 46 H 4.688183 9.236419 3.664308 5.111525 4.306581 47 H 2.124362 12.989217 8.930954 5.182664 6.203362 36 37 38 39 40 36 H 0.000000 37 H 2.788870 0.000000 38 H 3.745612 2.412495 0.000000 39 H 3.456378 3.867953 3.046519 0.000000 40 H 9.772100 9.429821 7.039381 7.261029 0.000000 41 H 8.827651 8.933839 6.608628 6.597554 1.744954 42 H 2.467704 2.301332 4.051248 3.633352 10.506540 43 H 5.129093 3.718206 2.285001 2.833628 6.594602 44 H 9.252559 8.910976 8.841174 11.235940 12.554647 45 H 6.520989 5.900504 6.484679 8.838465 11.859923 46 H 5.413874 6.913527 6.011932 6.441579 8.392617 47 H 6.877386 7.638867 8.491766 9.915462 13.696840 41 42 43 44 45 41 H 0.000000 42 H 9.904787 0.000000 43 H 6.566214 4.559020 0.000000 44 H 11.787668 10.746452 11.023936 0.000000 45 H 11.139083 7.648336 8.655755 3.398075 0.000000 46 H 6.905660 7.757789 7.824758 7.360118 6.704509 47 H 12.583203 8.573770 10.713265 4.803466 3.671221 46 47 46 H 0.000000 47 H 6.396420 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.961896 -0.702461 -2.025989 2 6 0 3.469794 -0.725564 1.554230 3 6 0 -0.217681 1.425782 0.212830 4 6 0 4.866543 -1.618214 0.229120 5 6 0 5.779978 -2.415455 -0.493311 6 6 0 4.590420 -0.357354 -0.307289 7 6 0 0.923626 2.345359 0.625931 8 6 0 1.618522 3.042136 -0.567044 9 6 0 2.720345 2.030385 -0.907441 10 6 0 3.136132 1.575597 0.511178 11 7 0 6.146917 -3.648255 -0.076421 12 7 0 6.315986 -1.930139 -1.630422 13 7 0 5.115711 0.151934 -1.437762 14 7 0 4.153622 -1.834108 1.393340 15 7 0 3.675490 0.211168 0.554926 16 8 0 2.240080 4.248794 -0.165281 17 8 0 3.734929 2.576162 -1.685143 18 8 0 -6.276640 -2.219093 -1.799868 19 8 0 -4.797917 -0.347736 -2.571446 20 8 0 -1.010022 -1.137751 2.935075 21 8 0 -5.086269 0.776643 1.428978 22 8 0 -6.719661 0.137307 -0.801439 23 8 0 -0.928702 -1.548530 0.339827 24 8 0 -3.324826 1.025969 -0.531857 25 8 0 1.956502 1.591597 1.294003 26 8 0 -0.767316 0.840478 1.424177 27 8 0 -4.609467 -1.163045 -0.165140 28 8 0 -2.954340 -0.436794 1.620540 29 15 0 -5.714025 -0.805160 -1.344081 30 15 0 -1.319500 -0.650632 1.442081 31 15 0 -3.938956 0.167267 0.517894 32 1 0 6.421596 -0.353680 -2.947732 33 1 0 2.784443 -0.518396 2.362920 34 1 0 -1.021964 1.983744 -0.274331 35 1 0 0.122091 0.626922 -0.451189 36 1 0 0.545661 3.085552 1.340580 37 1 0 0.941206 3.202721 -1.417609 38 1 0 2.236934 1.167832 -1.396490 39 1 0 3.878464 2.271621 0.920472 40 1 0 6.716007 -4.216046 -0.686101 41 1 0 5.669779 -4.074378 0.703216 42 1 0 1.547299 4.904834 0.007728 43 1 0 4.375814 1.841227 -1.835767 44 1 0 -5.642090 -2.733249 -2.328632 45 1 0 -4.133184 0.310556 -2.255404 46 1 0 -0.529482 -1.982327 2.912426 47 1 0 -5.927694 0.803447 0.909191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2169516 0.0531549 0.0500444 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4027.5990721305 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67124093 A.U. after 12 cycles Convg = 0.6387D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001990117 RMS 0.000407513 Step number 53 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.03D-01 RLast= 1.86D-01 DXMaxT set to 1.00D-01 Eigenvalues --- 0.00015 0.00255 0.00398 0.00462 0.00556 Eigenvalues --- 0.00710 0.00845 0.01233 0.01328 0.01782 Eigenvalues --- 0.01942 0.02111 0.02184 0.02245 0.02357 Eigenvalues --- 0.02501 0.02678 0.02870 0.03022 0.03078 Eigenvalues --- 0.03269 0.03506 0.03604 0.03918 0.04273 Eigenvalues --- 0.04592 0.04991 0.05176 0.05265 0.05315 Eigenvalues --- 0.05439 0.05523 0.05664 0.05823 0.06083 Eigenvalues --- 0.06156 0.06283 0.06465 0.07074 0.07449 Eigenvalues --- 0.07810 0.09461 0.10367 0.11890 0.12762 Eigenvalues --- 0.13514 0.13742 0.14092 0.14587 0.14866 Eigenvalues --- 0.15227 0.15428 0.15737 0.15941 0.15999 Eigenvalues --- 0.16001 0.16010 0.16099 0.16120 0.16200 Eigenvalues --- 0.16419 0.16671 0.16858 0.17555 0.17744 Eigenvalues --- 0.18597 0.19375 0.19726 0.20344 0.21077 Eigenvalues --- 0.21860 0.22158 0.22507 0.23542 0.23725 Eigenvalues --- 0.23928 0.24143 0.24673 0.24920 0.24996 Eigenvalues --- 0.25293 0.25908 0.26274 0.27607 0.28376 Eigenvalues --- 0.28997 0.29791 0.33884 0.33939 0.34077 Eigenvalues --- 0.34249 0.34276 0.34502 0.35587 0.36483 Eigenvalues --- 0.38991 0.39819 0.39996 0.41236 0.42515 Eigenvalues --- 0.43394 0.44024 0.44262 0.44832 0.48250 Eigenvalues --- 0.49867 0.50388 0.51137 0.51177 0.51785 Eigenvalues --- 0.52697 0.53490 0.54568 0.55643 0.56533 Eigenvalues --- 0.59727 0.61324 0.62244 0.64595 0.70447 Eigenvalues --- 0.73358 0.76046 0.76878 0.78425 0.80145 Eigenvalues --- 0.88777 0.93133 0.95213 0.98178 0.98683 Eigenvalues --- 0.99163 0.99477 0.99895 1.00949 1.02433 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.30168 1.01423 -0.35974 0.04383 Cosine: 0.952 > 0.500 Length: 0.903 GDIIS step was calculated using 4 of the last 33 vectors. Maximum step size ( 0.100) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.05833233 RMS(Int)= 0.00024583 Iteration 2 RMS(Cart)= 0.00089743 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000546 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52761 0.00015 0.00024 0.00004 0.00028 2.52789 R2 2.52971 -0.00001 0.00022 -0.00008 0.00014 2.52985 R3 2.05501 0.00006 0.00006 -0.00001 0.00005 2.05506 R4 2.48006 -0.00066 -0.00048 -0.00020 -0.00068 2.47939 R5 2.61738 0.00019 0.00038 -0.00005 0.00033 2.61771 R6 2.04108 0.00002 -0.00001 -0.00001 -0.00002 2.04106 R7 2.87764 -0.00084 -0.00155 0.00028 -0.00127 2.87637 R8 2.74631 -0.00007 -0.00017 0.00019 0.00002 2.74633 R9 2.06622 -0.00016 -0.00005 -0.00022 -0.00028 2.06595 R10 2.06538 -0.00032 -0.00032 -0.00018 -0.00049 2.06489 R11 2.66703 -0.00031 -0.00051 -0.00006 -0.00057 2.66647 R12 2.64139 0.00030 0.00031 -0.00004 0.00027 2.64166 R13 2.61184 -0.00022 0.00017 0.00004 0.00022 2.61206 R14 2.55514 0.00000 0.00016 -0.00007 0.00008 2.55522 R15 2.54648 0.00008 0.00013 0.00015 0.00028 2.54676 R16 2.54466 -0.00058 -0.00090 0.00002 -0.00088 2.54379 R17 2.60736 0.00003 -0.00035 -0.00017 -0.00052 2.60684 R18 2.92240 -0.00063 -0.00240 -0.00047 -0.00286 2.91954 R19 2.72626 -0.00033 -0.00077 -0.00011 -0.00087 2.72539 R20 2.07136 -0.00007 0.00023 -0.00027 -0.00004 2.07131 R21 2.89907 0.00054 0.00243 -0.00044 0.00198 2.90104 R22 2.67499 0.00016 0.00040 0.00003 0.00043 2.67543 R23 2.07699 -0.00000 0.00006 0.00012 0.00018 2.07716 R24 2.92278 0.00101 0.00081 0.00083 0.00164 2.92442 R25 2.62670 0.00045 0.00067 0.00016 0.00083 2.62753 R26 2.08458 0.00063 0.00080 0.00006 0.00086 2.08544 R27 2.77377 0.00026 -0.00106 0.00016 -0.00091 2.77287 R28 2.67555 0.00026 0.00049 -0.00022 0.00026 2.67581 R29 2.07270 -0.00009 0.00003 -0.00013 -0.00010 2.07260 R30 1.90662 -0.00003 0.00001 -0.00008 -0.00006 1.90656 R31 1.90579 0.00002 0.00004 -0.00008 -0.00003 1.90576 R32 1.83242 -0.00015 -0.00005 -0.00001 -0.00007 1.83235 R33 1.86457 -0.00004 -0.00078 0.00025 -0.00052 1.86404 R34 3.00192 -0.00036 0.00005 0.00017 0.00022 3.00214 R35 1.83858 -0.00003 0.00005 -0.00003 0.00003 1.83861 R36 3.02056 -0.00012 -0.00009 0.00007 -0.00001 3.02054 R37 1.86605 -0.00034 -0.00062 -0.00083 -0.00145 1.86460 R38 3.02480 -0.00003 -0.00022 -0.00015 -0.00037 3.02443 R39 1.83677 0.00008 0.00002 0.00010 0.00012 1.83689 R40 2.99850 -0.00008 0.00016 0.00046 0.00062 2.99912 R41 1.86968 -0.00039 -0.00045 -0.00015 -0.00060 1.86908 R42 2.79910 -0.00022 -0.00019 -0.00011 -0.00030 2.79880 R43 2.78625 -0.00016 -0.00014 0.00003 -0.00011 2.78614 R44 2.81341 -0.00097 -0.00088 -0.00045 -0.00133 2.81208 R45 3.00498 -0.00016 -0.00008 -0.00045 -0.00053 3.00445 R46 3.12693 0.00066 -0.00053 0.00038 -0.00015 3.12678 R47 3.09699 0.00056 0.00014 0.00102 0.00116 3.09815 R48 3.13391 0.00053 -0.00053 0.00037 -0.00015 3.13376 R49 3.01776 0.00029 -0.00030 -0.00053 -0.00082 3.01694 A1 2.24362 -0.00030 -0.00049 -0.00021 -0.00070 2.24293 A2 2.01877 0.00015 0.00007 0.00024 0.00031 2.01909 A3 2.02079 0.00014 0.00042 -0.00004 0.00039 2.02117 A4 1.98825 0.00058 0.00033 0.00033 0.00065 1.98890 A5 2.19497 -0.00031 -0.00017 -0.00005 -0.00023 2.19474 A6 2.09984 -0.00027 -0.00007 -0.00028 -0.00036 2.09948 A7 1.87606 0.00032 0.00068 0.00097 0.00164 1.87770 A8 1.94337 -0.00004 0.00113 0.00094 0.00207 1.94545 A9 1.95326 -0.00023 -0.00164 -0.00145 -0.00310 1.95016 A10 1.87412 0.00012 0.00158 -0.00153 0.00005 1.87418 A11 1.90668 -0.00024 -0.00113 0.00074 -0.00040 1.90628 A12 1.90813 0.00009 -0.00049 0.00032 -0.00016 1.90797 A13 2.02748 0.00007 -0.00027 -0.00007 -0.00034 2.02714 A14 2.31418 -0.00041 -0.00006 -0.00017 -0.00023 2.31394 A15 1.94149 0.00034 0.00034 0.00024 0.00058 1.94208 A16 2.13276 -0.00009 0.00012 -0.00013 -0.00002 2.13275 A17 2.07824 -0.00006 -0.00022 -0.00008 -0.00029 2.07795 A18 2.07213 0.00015 0.00007 0.00020 0.00027 2.07240 A19 2.19725 -0.00012 0.00068 0.00012 0.00080 2.19805 A20 1.83679 -0.00027 -0.00029 -0.00011 -0.00041 1.83638 A21 2.24907 0.00038 -0.00037 -0.00002 -0.00039 2.24868 A22 1.98187 -0.00001 -0.00061 0.00059 -0.00002 1.98185 A23 1.92485 0.00030 0.00005 -0.00004 0.00001 1.92486 A24 1.90310 -0.00016 -0.00079 0.00011 -0.00069 1.90241 A25 1.84515 -0.00001 0.00129 -0.00031 0.00098 1.84614 A26 1.93226 0.00005 0.00028 0.00052 0.00081 1.93306 A27 1.87316 -0.00018 -0.00012 -0.00099 -0.00111 1.87204 A28 1.76883 0.00040 0.00190 -0.00044 0.00145 1.77029 A29 1.94167 0.00017 0.00115 0.00078 0.00194 1.94361 A30 1.96699 -0.00026 -0.00071 -0.00045 -0.00115 1.96584 A31 1.88577 -0.00033 -0.00125 -0.00034 -0.00159 1.88418 A32 1.94684 -0.00011 -0.00091 -0.00023 -0.00114 1.94570 A33 1.94517 0.00014 -0.00007 0.00057 0.00050 1.94567 A34 1.75532 -0.00043 -0.00120 0.00086 -0.00036 1.75496 A35 1.97081 -0.00018 -0.00154 0.00084 -0.00068 1.97013 A36 1.87477 0.00003 0.00219 -0.00037 0.00180 1.87657 A37 2.01796 0.00059 -0.00012 -0.00118 -0.00129 2.01667 A38 1.86975 0.00009 0.00172 0.00050 0.00221 1.87195 A39 1.95934 -0.00013 -0.00076 -0.00049 -0.00125 1.95810 A40 1.98171 0.00174 0.00275 -0.00059 0.00215 1.98386 A41 1.85441 -0.00024 0.00048 0.00137 0.00183 1.85624 A42 1.91518 -0.00015 -0.00113 0.00006 -0.00108 1.91410 A43 1.87568 -0.00071 -0.00072 0.00096 0.00025 1.87593 A44 1.90717 -0.00069 -0.00168 -0.00106 -0.00274 1.90442 A45 1.92879 0.00004 0.00041 -0.00069 -0.00027 1.92851 A46 2.07129 -0.00005 -0.00021 -0.00007 -0.00028 2.07100 A47 2.08886 0.00007 0.00026 -0.00008 0.00018 2.08904 A48 2.09004 -0.00002 -0.00025 0.00006 -0.00019 2.08985 A49 2.06556 0.00008 0.00045 0.00018 0.00063 2.06619 A50 1.95421 0.00032 -0.00015 0.00006 -0.00010 1.95411 A51 1.81326 -0.00036 -0.00040 -0.00037 -0.00077 1.81249 A52 1.84488 -0.00029 0.00002 -0.00009 -0.00007 1.84481 A53 2.20882 -0.00170 -0.00163 0.00061 -0.00102 2.20780 A54 2.22441 0.00199 0.00123 0.00019 0.00143 2.22584 A55 1.88983 -0.00032 -0.00081 -0.00083 -0.00164 1.88819 A56 1.84113 0.00089 0.00228 -0.00116 0.00113 1.84226 A57 1.97721 -0.00024 -0.00099 0.00003 -0.00095 1.97626 A58 1.90798 0.00006 0.00126 -0.00081 0.00045 1.90843 A59 1.91589 0.00028 0.00041 0.00009 0.00051 1.91640 A60 1.90041 -0.00027 -0.00105 0.00037 -0.00069 1.89972 A61 1.92449 0.00034 -0.00008 -0.00002 -0.00012 1.92437 A62 2.11574 0.00005 -0.00188 0.00183 -0.00005 2.11569 A63 1.97631 0.00189 0.00228 0.00030 0.00259 1.97889 A64 2.19233 0.00152 0.00299 -0.00335 -0.00035 2.19198 A65 1.81047 -0.00024 -0.00076 0.00017 -0.00059 1.80988 A66 2.01639 -0.00026 -0.00044 -0.00099 -0.00143 2.01496 A67 1.82176 -0.00040 -0.00079 0.00040 -0.00039 1.82136 A68 2.08098 0.00009 0.00003 0.00035 0.00039 2.08137 A69 1.79918 0.00082 0.00183 -0.00075 0.00108 1.80025 A70 1.90689 0.00003 0.00026 0.00083 0.00108 1.90798 A71 2.04961 -0.00021 -0.00012 -0.00146 -0.00158 2.04803 A72 1.80157 -0.00056 -0.00096 -0.00023 -0.00119 1.80038 A73 1.70063 0.00026 0.00136 0.00184 0.00320 1.70383 A74 2.06076 0.00025 0.00017 0.00173 0.00190 2.06266 A75 2.00453 -0.00046 -0.00129 -0.00061 -0.00189 2.00263 A76 1.79529 0.00082 0.00117 -0.00126 -0.00009 1.79521 A77 2.07330 -0.00013 -0.00031 0.00064 0.00032 2.07362 A78 1.82887 0.00080 0.00032 0.00117 0.00149 1.83036 A79 1.76667 0.00040 0.00112 0.00073 0.00185 1.76852 A80 1.92100 -0.00083 -0.00127 -0.00139 -0.00266 1.91834 A81 2.03834 0.00011 -0.00020 0.00053 0.00032 2.03866 A82 1.80594 -0.00023 0.00065 -0.00182 -0.00117 1.80477 D1 -0.00331 -0.00003 0.00019 0.00001 0.00020 -0.00311 D2 3.13971 0.00005 0.00075 0.00029 0.00104 3.14074 D3 -0.00060 0.00005 0.00098 -0.00001 0.00097 0.00037 D4 3.13957 -0.00003 0.00042 -0.00029 0.00013 3.13970 D5 0.01182 0.00006 0.00061 -0.00030 0.00032 0.01214 D6 3.13599 0.00012 0.00487 0.00030 0.00516 3.14115 D7 -0.01488 -0.00011 -0.00093 -0.00022 -0.00114 -0.01602 D8 -3.05448 -0.00020 0.00265 -0.00737 -0.00470 -3.05918 D9 -3.14009 -0.00016 -0.00489 -0.00079 -0.00569 3.13740 D10 0.10349 -0.00025 -0.00131 -0.00794 -0.00925 0.09424 D11 3.13674 -0.00010 0.00407 0.00092 0.00500 -3.14145 D12 1.06959 -0.00029 0.00280 0.00095 0.00375 1.07334 D13 -0.98303 -0.00016 0.00341 0.00210 0.00551 -0.97752 D14 -1.09833 0.00021 0.00702 0.00018 0.00721 -1.09112 D15 3.11771 0.00002 0.00575 0.00021 0.00596 3.12367 D16 1.06509 0.00015 0.00636 0.00136 0.00772 1.07281 D17 1.04320 0.00013 0.00603 0.00024 0.00627 1.04948 D18 -1.02394 -0.00006 0.00476 0.00027 0.00502 -1.01892 D19 -3.07657 0.00007 0.00537 0.00142 0.00679 -3.06978 D20 -2.52978 0.00016 0.00638 0.03467 0.04105 -2.48873 D21 1.66069 -0.00003 0.00382 0.03387 0.03768 1.69837 D22 -0.40689 -0.00007 0.00410 0.03395 0.03806 -0.36884 D23 3.12700 -0.00009 -0.00138 -0.00021 -0.00159 3.12541 D24 -0.00347 0.00009 0.00120 0.00040 0.00160 -0.00187 D25 -0.02489 -0.00004 0.00080 -0.00085 -0.00005 -0.02494 D26 3.12782 0.00013 0.00339 -0.00024 0.00314 3.13096 D27 -0.00058 -0.00007 0.00005 -0.00044 -0.00038 -0.00096 D28 3.12909 -0.00004 0.00126 -0.00136 -0.00010 3.12899 D29 -3.13404 -0.00010 -0.00167 0.00007 -0.00160 -3.13564 D30 -0.00437 -0.00008 -0.00047 -0.00085 -0.00132 -0.00569 D31 -3.13599 -0.00003 -0.00218 0.00133 -0.00085 -3.13683 D32 -0.00431 0.00001 -0.00007 0.00071 0.00064 -0.00367 D33 3.01608 0.00006 0.00096 0.00012 0.00108 3.01716 D34 0.14818 0.00008 0.00183 0.00046 0.00229 0.15048 D35 -0.13660 -0.00011 -0.00162 -0.00049 -0.00210 -0.13870 D36 -3.00449 -0.00010 -0.00075 -0.00015 -0.00089 -3.00538 D37 0.00523 -0.00005 -0.00132 -0.00022 -0.00154 0.00369 D38 -3.12563 0.00013 0.00117 0.00038 0.00154 -3.12409 D39 0.00253 0.00001 -0.00107 0.00024 -0.00083 0.00171 D40 -3.12429 -0.00002 -0.00256 0.00138 -0.00118 -3.12547 D41 0.01082 0.00010 0.00079 0.00062 0.00140 0.01222 D42 3.04921 -0.00010 -0.00308 0.00789 0.00482 3.05403 D43 3.14001 0.00012 0.00205 -0.00034 0.00171 -3.14147 D44 -0.10479 -0.00007 -0.00182 0.00693 0.00512 -0.09967 D45 -1.57216 -0.00018 -0.00593 0.00612 0.00019 -1.57197 D46 2.71003 -0.00008 -0.00595 0.00643 0.00048 2.71051 D47 0.51068 -0.00020 -0.00621 0.00538 -0.00083 0.50985 D48 0.54034 0.00018 -0.00537 0.00622 0.00086 0.54120 D49 -1.46065 0.00028 -0.00538 0.00653 0.00115 -1.45951 D50 2.62318 0.00016 -0.00565 0.00548 -0.00016 2.62302 D51 2.56354 -0.00002 -0.00465 0.00515 0.00050 2.56403 D52 0.56254 0.00009 -0.00467 0.00545 0.00078 0.56333 D53 -1.63681 -0.00003 -0.00493 0.00441 -0.00053 -1.63734 D54 1.97684 0.00002 0.00626 -0.01106 -0.00481 1.97203 D55 -0.17226 -0.00014 0.00617 -0.01157 -0.00541 -0.17767 D56 -2.23533 -0.00011 0.00525 -0.01154 -0.00629 -2.24162 D57 -0.67019 0.00004 0.00327 0.00092 0.00419 -0.66600 D58 -2.83116 -0.00031 0.00494 0.00137 0.00632 -2.82484 D59 1.28236 -0.00003 0.00535 0.00170 0.00706 1.28942 D60 1.37204 0.00029 0.00496 0.00147 0.00642 1.37846 D61 -0.78893 -0.00006 0.00663 0.00191 0.00854 -0.78038 D62 -2.95860 0.00022 0.00704 0.00225 0.00929 -2.94931 D63 -2.76736 0.00017 0.00343 0.00180 0.00523 -2.76213 D64 1.35486 -0.00018 0.00511 0.00225 0.00736 1.36222 D65 -0.81481 0.00010 0.00551 0.00258 0.00810 -0.80671 D66 -1.26371 0.00016 0.00236 0.00837 0.01073 -1.25297 D67 3.09247 -0.00022 0.00023 0.00869 0.00892 3.10139 D68 0.94767 0.00006 0.00227 0.00884 0.01111 0.95877 D69 2.65610 -0.00040 0.00095 -0.00591 -0.00496 2.65114 D70 0.59820 -0.00036 -0.00002 -0.00765 -0.00767 0.59053 D71 -1.48731 -0.00019 -0.00017 -0.00765 -0.00782 -1.49513 D72 -1.49903 -0.00061 -0.00180 -0.00491 -0.00671 -1.50574 D73 2.72626 -0.00056 -0.00277 -0.00665 -0.00942 2.71684 D74 0.64076 -0.00039 -0.00292 -0.00665 -0.00957 0.63119 D75 0.69968 -0.00028 -0.00149 -0.00601 -0.00751 0.69217 D76 -1.35822 -0.00024 -0.00246 -0.00775 -0.01022 -1.36844 D77 2.83946 -0.00007 -0.00261 -0.00775 -0.01037 2.82909 D78 3.14041 0.00014 -0.00102 0.00933 0.00831 -3.13446 D79 1.13209 0.00042 0.00175 0.00841 0.01017 1.14226 D80 -1.02018 -0.00006 0.00014 0.00909 0.00924 -1.01094 D81 -2.48387 0.00013 0.00066 -0.00140 -0.00072 -2.48459 D82 0.78150 0.00022 0.00514 -0.01006 -0.00491 0.77659 D83 -0.43832 0.00038 0.00236 0.00059 0.00295 -0.43538 D84 2.82705 0.00047 0.00684 -0.00808 -0.00124 2.82580 D85 1.65512 -0.00037 0.00151 -0.00028 0.00122 1.65634 D86 -1.36270 -0.00028 0.00598 -0.00894 -0.00297 -1.36566 D87 -0.27097 0.00016 -0.00455 0.01221 0.00765 -0.26332 D88 -2.39791 -0.00138 -0.00764 0.01162 0.00397 -2.39394 D89 1.80563 -0.00015 -0.00541 0.01272 0.00729 1.81292 D90 0.60536 0.00028 0.01364 0.00279 0.01643 0.62179 D91 2.91553 0.00000 0.01269 0.00266 0.01534 2.93087 D92 -1.27354 -0.00039 0.01218 0.00341 0.01560 -1.25794 D93 -2.74363 -0.00013 -0.00478 -0.00122 -0.00600 -2.74963 D94 1.26751 0.00037 -0.00347 -0.00028 -0.00375 1.26375 D95 -0.84789 -0.00037 -0.00527 -0.00099 -0.00626 -0.85415 D96 0.06440 -0.00007 0.00421 -0.02348 -0.01927 0.04513 D97 -2.23607 0.00025 0.00493 -0.02450 -0.01957 -2.25564 D98 2.21196 -0.00057 0.00352 -0.02365 -0.02013 2.19182 D99 1.33820 -0.00053 -0.00269 -0.00237 -0.00506 1.33314 D100 -0.81490 0.00000 -0.00105 -0.00193 -0.00298 -0.81789 D101 -2.68833 -0.00012 -0.00222 -0.00057 -0.00279 -2.69112 D102 2.58843 -0.00067 0.00603 -0.02070 -0.01467 2.57376 D103 0.29456 -0.00006 0.00694 -0.01983 -0.01289 0.28167 D104 -1.93273 -0.00031 0.00754 -0.01916 -0.01162 -1.94435 D105 -3.09206 -0.00020 -0.00159 0.00322 0.00162 -3.09044 D106 1.30388 -0.00009 -0.00114 0.00317 0.00202 1.30591 D107 -0.92584 -0.00072 -0.00247 0.00274 0.00027 -0.92557 D108 1.27698 -0.00041 -0.00079 -0.00082 -0.00161 1.27537 D109 -0.97115 -0.00027 0.00019 -0.00152 -0.00133 -0.97248 D110 3.12140 0.00020 0.00074 -0.00026 0.00047 3.12187 D111 3.05290 0.00022 0.02024 -0.01281 0.00743 3.06033 D112 -1.04991 -0.00008 0.02036 -0.01365 0.00671 -1.04320 D113 1.21243 0.00057 0.02063 -0.01282 0.00781 1.22024 D114 -2.67104 0.00031 -0.01230 0.01547 0.00317 -2.66788 D115 -0.39238 0.00055 -0.01194 0.01729 0.00535 -0.38702 D116 1.72079 -0.00060 -0.01319 0.01451 0.00132 1.72212 Item Value Threshold Converged? Maximum Force 0.001990 0.002500 YES RMS Force 0.000408 0.001667 YES Maximum Displacement 0.252702 0.010000 NO RMS Displacement 0.058637 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361733 0.000000 3 C 6.900825 4.465630 0.000000 4 C 2.669525 2.121356 5.913314 0.000000 5 C 2.306454 3.518129 7.143516 1.411034 0.000000 6 C 2.225355 2.203635 5.146123 1.397908 2.384028 7 C 6.456488 4.091360 1.522110 5.599873 6.886937 8 C 5.920565 4.701843 2.565735 5.735571 6.863347 9 C 4.386659 3.772402 3.202302 4.384603 5.414106 10 C 4.428719 2.547528 3.367064 3.643062 4.891186 11 N 3.538027 4.284746 8.129704 2.419221 1.352166 12 N 1.337704 4.436554 7.561498 2.377913 1.347685 13 N 1.338740 3.525124 5.720294 2.444392 2.815327 14 N 4.030759 1.312036 5.566645 1.382241 2.557520 15 N 3.566288 1.385233 4.086171 2.206676 3.524340 16 O 6.475178 5.407139 3.761777 6.445189 7.559068 17 O 3.990446 4.637873 4.534512 4.757067 5.535620 18 O 12.221183 10.314868 7.374727 11.203497 11.965082 19 O 10.687737 9.174686 5.677360 10.031676 10.843631 20 O 8.527396 4.650815 3.816980 6.435032 7.661724 21 O 11.626292 8.653875 5.068115 10.251612 11.419637 22 O 12.694444 10.435963 6.728599 11.672527 12.649333 23 O 7.253362 4.539800 3.060858 5.692446 6.710501 24 O 9.513484 7.281865 3.240740 8.578946 9.658426 25 O 5.685925 2.777939 2.432903 4.459825 5.817952 26 O 7.713879 4.514409 1.453298 6.253673 7.549462 27 O 10.658302 8.191448 5.129493 9.387555 10.346206 28 O 9.586540 6.378705 3.602914 7.965669 9.129315 29 P 11.605228 9.553027 6.156230 10.615787 11.504221 30 P 8.018488 4.733109 2.652373 6.316094 7.504394 31 P 10.203317 7.483861 3.953898 8.917966 10.023701 32 H 1.087490 5.395822 7.559422 3.756756 3.269762 33 H 5.420911 1.080083 4.168094 3.176941 4.552002 34 H 7.673162 5.545081 1.093252 6.905790 8.086035 35 H 6.178672 4.113151 1.092692 5.271943 6.402420 36 H 7.417974 4.804315 2.145827 6.479569 7.808079 37 H 6.390950 5.533057 2.672404 6.427738 7.468555 38 H 4.207706 3.721158 2.953400 4.159379 5.114363 39 H 4.675806 3.088021 4.241492 4.071861 5.251724 40 H 3.835743 5.265858 8.968846 3.317307 2.038337 41 H 4.348712 4.095659 8.055746 2.627429 2.048505 42 H 7.428141 6.143085 3.902323 7.323032 8.473239 43 H 3.018007 4.359847 5.048700 4.075012 4.695659 44 H 11.655075 9.986564 7.311342 10.713274 11.387629 45 H 10.074690 8.512663 4.796914 9.445193 10.322701 46 H 8.212607 4.341743 4.359875 5.977647 7.125636 47 H 12.286072 9.502566 5.795062 11.018084 12.142585 6 7 8 9 10 6 C 0.000000 7 C 4.647502 0.000000 8 C 4.524368 1.544956 0.000000 9 C 3.093904 2.384042 1.535167 0.000000 10 C 2.553875 2.345035 2.371019 1.547537 0.000000 11 N 3.647489 7.975092 8.092830 6.685620 6.057462 12 N 2.682702 7.238354 6.923760 5.399131 5.194579 13 N 1.346114 5.160890 4.623186 3.091862 3.121656 14 N 2.294953 5.331909 5.833352 4.722410 3.665533 15 N 1.379480 3.481095 3.675238 2.524083 1.467339 16 O 5.179021 2.446364 1.415776 2.387723 2.903488 17 O 3.361518 3.646174 2.439234 1.390431 2.486772 18 O 11.027650 8.891429 9.603932 9.986582 10.381567 19 O 9.581904 7.130308 7.580868 8.069370 8.719921 20 O 6.473177 4.581751 6.031603 6.199146 5.476368 21 O 9.861691 6.292147 7.381493 8.253225 8.318089 22 O 11.272750 8.126793 8.881667 9.642316 10.049910 23 O 5.595853 4.300216 5.308420 5.225349 5.069497 24 O 7.997831 4.638294 5.380138 6.151678 6.574701 25 O 3.646836 1.442216 2.382949 2.373589 1.415977 26 O 5.752799 2.401139 3.807608 4.364533 4.076797 27 O 9.159147 6.620868 7.551238 8.024869 8.220759 28 O 7.739793 4.882878 6.155392 6.677437 6.491704 29 P 10.288784 7.642124 8.358545 8.913152 9.338189 30 P 6.120354 3.818454 5.117892 5.369287 5.032924 31 P 8.536374 5.355805 6.377253 7.063628 7.208442 32 H 3.213023 7.090838 6.350340 4.854295 5.146471 33 H 3.227333 3.828030 4.754076 4.148905 2.815374 34 H 6.070241 2.174839 2.856587 3.792817 4.247607 35 H 4.561820 2.177764 2.841938 2.986299 3.293536 36 H 5.560732 1.096093 2.188282 3.302410 3.112284 37 H 5.216815 2.214088 1.099188 2.191064 3.344359 38 H 3.005841 2.690702 2.143498 1.103567 2.150789 39 H 2.986810 2.973165 2.817653 2.177247 1.096771 40 H 4.421194 8.844039 8.869420 7.419597 6.912620 41 H 4.000517 7.977188 8.284976 6.970096 6.194644 42 H 6.089798 2.700728 1.949740 3.236233 3.722847 43 H 2.702049 4.272048 3.265303 1.908358 2.672620 44 H 10.581842 8.829875 9.473759 9.716673 10.141622 45 H 8.905077 6.216765 6.644312 7.210804 7.885282 46 H 6.212629 5.084553 6.458122 6.400810 5.601018 47 H 10.609911 7.060446 8.040979 8.930101 9.110647 11 12 13 14 15 11 N 0.000000 12 N 2.323157 0.000000 13 N 4.166565 2.410772 0.000000 14 N 3.069479 3.718415 3.589948 0.000000 15 N 4.625518 4.040214 2.458483 2.261899 0.000000 16 O 8.816521 7.552557 5.171854 6.567858 4.349106 17 O 6.877675 5.205433 2.812662 5.402433 3.263022 18 O 12.429526 12.448148 11.556884 10.774649 10.438899 19 O 11.543986 11.142920 9.925121 9.794120 8.998597 20 O 8.106891 8.622656 7.596646 5.375564 5.380520 21 O 12.085187 12.050909 10.586169 9.546124 8.803391 22 O 13.296095 13.122603 11.802357 11.175566 10.447153 23 O 7.281607 7.423635 6.450498 5.088537 4.852364 24 O 10.483914 10.075077 8.499455 8.173828 7.107083 25 O 6.845624 6.320195 4.418009 4.068701 2.325176 26 O 8.367163 8.188631 6.576098 5.591981 4.569206 27 O 10.895959 10.938628 9.829679 8.815698 8.370579 28 O 9.716607 9.872342 8.609491 7.178901 6.707932 29 P 12.104883 11.964607 10.805656 10.179528 9.579153 30 P 8.120203 8.273638 7.053025 5.533781 5.099173 31 P 10.702397 10.610609 9.222004 8.309613 7.580685 32 H 4.379537 2.057456 2.059696 5.117289 4.485941 33 H 5.200256 5.513503 4.507946 2.131637 2.143543 34 H 9.099644 8.410699 6.500582 6.629590 5.081031 35 H 7.374027 6.785435 5.099843 5.049965 3.702550 36 H 8.867965 8.200618 6.101185 6.095939 4.320513 37 H 8.703779 7.433674 5.172387 6.597686 4.505939 38 H 6.338274 5.120233 3.046259 4.526266 2.608988 39 H 6.417113 5.485996 3.402844 4.140759 2.100005 40 H 1.008907 2.505691 4.712348 4.069396 5.511456 41 H 1.008484 3.234774 4.770450 2.791640 4.729014 42 H 9.713154 8.498862 6.123326 7.354253 5.181831 43 H 6.047178 4.261343 1.902777 4.912754 2.988483 44 H 11.818856 11.837191 11.073479 10.355502 10.098877 45 H 11.101441 10.605007 9.235913 9.219460 8.264556 46 H 7.441539 8.166038 7.397044 4.856359 5.245604 47 H 12.810180 12.726698 11.273050 10.366773 9.603265 16 17 18 19 20 16 O 0.000000 17 O 2.704452 0.000000 18 O 10.872364 11.105184 0.000000 19 O 8.816865 9.081564 2.506279 0.000000 20 O 6.987326 7.568944 7.157674 6.731181 0.000000 21 O 8.311594 9.538984 4.565656 4.170785 4.756271 22 O 9.953359 10.792630 2.596051 2.657469 6.946742 23 O 6.604968 6.514208 5.793269 4.981635 2.627335 24 O 6.502567 7.336628 4.566721 2.871326 4.699205 25 O 3.045353 3.606557 9.575487 8.030410 4.315179 26 O 4.816054 5.744092 7.085295 5.813571 2.499473 27 O 8.769218 9.269862 2.562257 2.548677 4.748403 28 O 7.235353 8.042393 5.088557 4.583520 2.452661 29 P 9.559243 10.052810 1.588663 1.598404 6.366888 30 P 6.255294 6.746255 6.125412 5.322394 1.600459 31 P 7.479791 8.346944 4.067521 3.253216 4.018183 32 H 6.821063 4.183481 12.782326 11.141630 9.473610 33 H 5.423085 5.185586 10.034546 8.994560 3.831823 34 H 3.972730 4.995187 6.959011 5.064095 4.484084 35 H 4.204273 4.288445 7.125961 5.442480 3.977042 36 H 2.549863 4.424497 9.245583 7.529454 4.748918 37 H 2.086205 2.878616 9.088520 6.912149 6.435149 38 H 3.318365 2.076111 9.154312 7.280895 5.876353 39 H 2.796901 2.623039 11.415695 9.720950 6.246628 40 H 9.595194 7.496300 12.986165 12.123831 9.019555 41 H 9.048517 7.337086 12.141009 11.419762 7.574718 42 H 0.969638 3.613781 10.811123 8.729086 7.154699 43 H 3.624087 0.986410 11.377265 9.450439 7.765554 44 H 10.794957 10.791461 0.972949 2.545748 7.170562 45 H 7.855653 8.231903 3.346913 0.986705 6.237244 46 H 7.454078 7.729131 7.412962 7.127312 0.972040 47 H 8.985638 10.174354 4.079408 3.839967 5.668544 21 22 23 24 25 21 O 0.000000 22 O 2.843828 0.000000 23 O 4.883554 6.134026 0.000000 24 O 2.647523 3.523098 3.610986 0.000000 25 O 7.106517 9.060620 4.321681 5.636020 0.000000 26 O 4.319053 6.402892 2.629739 3.233948 2.831632 27 O 2.557787 2.559832 3.730811 2.562052 7.260011 28 O 2.462320 4.517009 2.640144 2.627930 5.313986 29 P 3.257545 1.481060 5.120778 3.118804 8.461201 30 P 4.028807 5.903171 1.474360 3.273512 3.944003 31 P 1.587068 3.082470 3.463685 1.488087 6.120311 32 H 12.324274 13.257035 8.067295 10.090257 6.459378 33 H 8.009522 9.997854 4.267201 6.910451 2.503782 34 H 4.592265 6.062532 3.609506 2.556941 3.388868 35 H 5.523586 6.859021 2.532907 3.455827 2.703663 36 H 6.138762 8.199914 4.949411 4.833675 2.054139 37 H 7.118419 8.327914 5.395078 4.912577 3.312302 38 H 7.855689 9.029090 4.491933 5.624843 2.747800 39 H 9.124158 10.968638 6.107015 7.475819 2.072541 40 H 12.900570 13.977574 8.053436 11.233589 7.763242 41 H 11.734430 13.028398 6.959736 10.320605 6.797557 42 H 8.000232 9.673541 6.904612 6.327775 3.571327 43 H 10.067455 11.271722 6.619767 7.853395 3.969048 44 H 5.169049 3.425261 5.528857 4.764684 9.440806 45 H 3.840293 2.970950 4.521226 2.041781 7.184915 46 H 5.528437 7.515075 2.637188 5.355138 4.605480 47 H 0.989073 2.006384 5.549808 2.980825 7.948509 26 27 28 29 30 26 O 0.000000 27 O 4.620120 0.000000 28 O 2.539917 2.539750 0.000000 29 P 5.910985 1.654618 4.067383 0.000000 30 P 1.589887 3.696495 1.658314 5.205647 0.000000 31 P 3.370006 1.639470 1.596495 2.752955 2.894901 32 H 8.495552 11.327858 10.384823 12.166258 8.862171 33 H 3.916635 7.775823 5.744270 9.216527 4.155807 34 H 2.063150 4.823023 3.656024 5.619017 3.174723 35 H 2.086070 5.057310 3.846840 6.067093 2.692696 36 H 2.600221 6.889030 4.992476 7.904009 4.168445 37 H 4.067786 7.208523 6.147000 7.821780 5.300718 38 H 4.145454 7.322337 6.208039 8.179756 4.890858 39 H 4.890343 9.207956 7.371782 10.326678 5.952483 40 H 9.262695 11.590578 10.550970 12.738310 8.978432 41 H 8.117879 10.565986 9.316692 11.853063 7.746937 42 H 4.880481 8.701427 7.189101 9.419175 6.403968 43 H 6.177684 9.602234 8.406675 10.429897 7.008401 44 H 7.114476 2.857248 5.288398 2.165604 6.090525 45 H 5.035744 2.605681 4.128297 2.138544 4.753496 46 H 3.205590 5.160541 3.147807 6.795498 2.135504 47 H 5.185817 2.602922 3.300609 2.781479 4.861517 31 32 33 34 35 31 P 0.000000 32 H 10.886654 0.000000 33 H 6.968480 6.438376 0.000000 34 H 3.564934 8.237047 5.258680 0.000000 35 H 4.186691 6.835297 4.028673 1.783137 0.000000 36 H 5.460267 8.048394 4.359246 2.509165 3.068818 37 H 6.093707 6.713264 5.612534 2.571836 2.870027 38 H 6.535727 4.706437 4.165687 3.542138 2.384062 39 H 8.112516 5.321803 3.320467 5.052952 4.316477 40 H 11.481558 4.486004 6.198070 9.904000 8.161871 41 H 10.401436 5.267553 4.870511 9.059527 7.338813 42 H 7.321087 7.765420 6.032624 3.899030 4.529440 43 H 8.796268 3.210866 5.082374 5.617889 4.635810 44 H 4.401572 12.194099 9.795560 6.973877 6.922360 45 H 2.792780 10.530676 8.322860 4.119646 4.633189 46 H 4.681777 9.197355 3.597642 5.124477 4.308840 47 H 2.123954 12.940969 8.904577 5.209027 6.186130 36 37 38 39 40 36 H 0.000000 37 H 2.787616 0.000000 38 H 3.752458 2.411750 0.000000 39 H 3.462072 3.871947 3.047058 0.000000 40 H 9.767358 9.425430 7.034168 7.260583 0.000000 41 H 8.821685 8.928108 6.606230 6.597313 1.744814 42 H 2.461768 2.304386 4.052271 3.638433 10.508740 43 H 5.131383 3.718340 2.282082 2.834077 6.610922 44 H 9.292908 8.962854 8.817382 11.203449 12.324532 45 H 6.597498 5.967239 6.480213 8.859196 11.722047 46 H 5.388314 6.903815 6.008167 6.389583 8.335758 47 H 6.934165 7.668946 8.485090 9.937788 13.592625 41 42 43 44 45 41 H 0.000000 42 H 9.904166 0.000000 43 H 6.583222 4.558749 0.000000 44 H 11.557449 10.815246 10.991704 0.000000 45 H 11.005332 7.748524 8.654670 3.400941 0.000000 46 H 6.841464 7.727224 7.803312 7.322662 6.703003 47 H 12.480368 8.643486 10.712633 4.804646 3.673156 46 47 46 H 0.000000 47 H 6.393249 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.908864 -0.851532 -2.001969 2 6 0 3.425008 -0.677921 1.579237 3 6 0 -0.205805 1.502698 0.163628 4 6 0 4.791354 -1.656572 0.284830 5 6 0 5.680158 -2.504375 -0.409632 6 6 0 4.550202 -0.408206 -0.296183 7 6 0 0.953626 2.413343 0.542131 8 6 0 1.659773 3.051865 -0.674642 9 6 0 2.742071 2.007129 -0.981060 10 6 0 3.147656 1.590252 0.453020 11 7 0 6.014301 -3.730825 0.051367 12 7 0 6.228646 -2.074021 -1.562980 13 7 0 5.087180 0.046050 -1.443932 14 7 0 4.076291 -1.810394 1.457696 15 7 0 3.653607 0.216048 0.546070 16 8 0 2.307240 4.259858 -0.319732 17 8 0 3.769104 2.508904 -1.772719 18 8 0 -6.215828 -2.350977 -1.684454 19 8 0 -4.758620 -0.511835 -2.565099 20 8 0 -0.996233 -0.924912 3.001104 21 8 0 -5.088445 0.859169 1.360078 22 8 0 -6.699779 0.056180 -0.841323 23 8 0 -0.896029 -1.467194 0.432296 24 8 0 -3.315691 1.006088 -0.600824 25 8 0 1.971235 1.664460 1.237568 26 8 0 -0.771136 0.976855 1.394873 27 8 0 -4.575286 -1.170238 -0.109768 28 8 0 -2.943191 -0.316874 1.639050 29 15 0 -5.675956 -0.903015 -1.315952 30 15 0 -1.304452 -0.518251 1.484168 31 15 0 -3.926912 0.208141 0.496488 32 1 0 6.376782 -0.548687 -2.935763 33 1 0 2.751690 -0.420383 2.383535 34 1 0 -0.997472 2.055187 -0.349421 35 1 0 0.121254 0.671538 -0.465801 36 1 0 0.590894 3.185674 1.230135 37 1 0 0.983720 3.193726 -1.529652 38 1 0 2.243746 1.139016 -1.445722 39 1 0 3.909174 2.280101 0.836565 40 1 0 6.566515 -4.335410 -0.538065 41 1 0 5.526717 -4.115836 0.845765 42 1 0 1.627076 4.932459 -0.161042 43 1 0 4.392037 1.755856 -1.906427 44 1 0 -5.564920 -2.892861 -2.163316 45 1 0 -4.108935 0.178036 -2.290192 46 1 0 -0.520149 -1.772053 3.024695 47 1 0 -5.924671 0.846535 0.832034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2130009 0.0538663 0.0504962 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4031.4693073829 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67134051 A.U. after 12 cycles Convg = 0.5552D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000729625 RMS 0.000162886 Step number 54 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 1.00D-01 DXMaxT set to 1.41D-01 Eigenvalues --- 0.00051 0.00206 0.00401 0.00464 0.00555 Eigenvalues --- 0.00661 0.00846 0.01227 0.01328 0.01805 Eigenvalues --- 0.01929 0.02109 0.02179 0.02245 0.02324 Eigenvalues --- 0.02457 0.02634 0.02871 0.03017 0.03043 Eigenvalues --- 0.03220 0.03482 0.03594 0.03889 0.04272 Eigenvalues --- 0.04590 0.04978 0.05167 0.05256 0.05315 Eigenvalues --- 0.05436 0.05528 0.05665 0.05822 0.06084 Eigenvalues --- 0.06155 0.06281 0.06459 0.07011 0.07426 Eigenvalues --- 0.07798 0.09467 0.10383 0.11894 0.12861 Eigenvalues --- 0.13547 0.13758 0.14047 0.14482 0.14841 Eigenvalues --- 0.15271 0.15422 0.15665 0.15861 0.15999 Eigenvalues --- 0.16001 0.16008 0.16103 0.16110 0.16204 Eigenvalues --- 0.16486 0.16633 0.16920 0.17538 0.17768 Eigenvalues --- 0.18675 0.19335 0.19765 0.20330 0.20931 Eigenvalues --- 0.21648 0.22122 0.22448 0.23533 0.23735 Eigenvalues --- 0.23796 0.24210 0.24606 0.24921 0.25003 Eigenvalues --- 0.25301 0.25881 0.26297 0.27419 0.28343 Eigenvalues --- 0.28832 0.29786 0.33887 0.33937 0.34076 Eigenvalues --- 0.34216 0.34276 0.34484 0.35548 0.36463 Eigenvalues --- 0.38926 0.39825 0.40061 0.41215 0.42366 Eigenvalues --- 0.43391 0.44025 0.44265 0.44833 0.48035 Eigenvalues --- 0.50078 0.50671 0.51148 0.51175 0.51794 Eigenvalues --- 0.52677 0.53527 0.54609 0.55714 0.56534 Eigenvalues --- 0.59547 0.61324 0.62242 0.64598 0.70255 Eigenvalues --- 0.74102 0.76402 0.76967 0.78421 0.79751 Eigenvalues --- 0.88642 0.92992 0.95185 0.98272 0.98640 Eigenvalues --- 0.99163 0.99487 0.99939 1.00896 1.01953 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.42078 -0.46582 -0.11125 0.04510 0.11118 Cosine: 0.995 > 0.500 Length: 0.997 GDIIS step was calculated using 5 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.02084228 RMS(Int)= 0.00004260 Iteration 2 RMS(Cart)= 0.00018694 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52789 0.00005 0.00016 0.00001 0.00017 2.52807 R2 2.52985 -0.00001 0.00005 -0.00001 0.00004 2.52989 R3 2.05506 0.00003 0.00003 0.00003 0.00006 2.05512 R4 2.47939 -0.00017 -0.00032 0.00017 -0.00015 2.47924 R5 2.61771 -0.00002 0.00014 -0.00020 -0.00006 2.61765 R6 2.04106 0.00002 -0.00003 0.00007 0.00004 2.04110 R7 2.87637 -0.00034 -0.00082 -0.00012 -0.00095 2.87542 R8 2.74633 -0.00027 0.00013 -0.00081 -0.00067 2.74566 R9 2.06595 -0.00004 -0.00012 0.00003 -0.00009 2.06586 R10 2.06489 -0.00009 -0.00019 0.00005 -0.00014 2.06475 R11 2.66647 -0.00007 -0.00028 0.00014 -0.00014 2.66633 R12 2.64166 0.00014 0.00017 0.00003 0.00020 2.64186 R13 2.61206 -0.00008 0.00011 0.00004 0.00014 2.61220 R14 2.55522 0.00001 0.00004 0.00001 0.00005 2.55527 R15 2.54676 -0.00002 0.00014 -0.00007 0.00006 2.54682 R16 2.54379 -0.00029 -0.00050 -0.00018 -0.00068 2.54311 R17 2.60684 -0.00002 -0.00032 -0.00010 -0.00043 2.60641 R18 2.91954 -0.00028 -0.00148 -0.00039 -0.00186 2.91768 R19 2.72539 -0.00022 -0.00053 -0.00035 -0.00088 2.72452 R20 2.07131 0.00000 -0.00004 0.00012 0.00008 2.07140 R21 2.90104 0.00037 0.00117 0.00083 0.00201 2.90305 R22 2.67543 0.00000 0.00020 -0.00010 0.00010 2.67552 R23 2.07716 -0.00001 0.00006 0.00002 0.00008 2.07724 R24 2.92442 0.00032 0.00076 -0.00033 0.00043 2.92485 R25 2.62753 0.00015 0.00045 0.00005 0.00050 2.62804 R26 2.08544 0.00022 0.00048 -0.00003 0.00045 2.08589 R27 2.77287 0.00014 -0.00045 0.00004 -0.00041 2.77246 R28 2.67581 0.00011 0.00013 0.00002 0.00016 2.67597 R29 2.07260 -0.00003 -0.00006 0.00003 -0.00003 2.07257 R30 1.90656 0.00001 -0.00003 0.00002 -0.00001 1.90655 R31 1.90576 0.00003 -0.00001 0.00002 0.00000 1.90576 R32 1.83235 -0.00005 -0.00005 0.00005 0.00000 1.83235 R33 1.86404 -0.00014 -0.00035 -0.00029 -0.00063 1.86341 R34 3.00214 -0.00027 0.00007 -0.00008 -0.00001 3.00213 R35 1.83861 -0.00002 0.00002 -0.00004 -0.00002 1.83858 R36 3.02054 -0.00009 -0.00003 -0.00029 -0.00032 3.02022 R37 1.86460 0.00012 -0.00066 0.00032 -0.00034 1.86426 R38 3.02443 0.00010 -0.00017 0.00010 -0.00007 3.02436 R39 1.83689 0.00001 0.00004 0.00001 0.00005 1.83694 R40 2.99912 -0.00021 0.00027 -0.00026 0.00001 2.99913 R41 1.86908 -0.00014 -0.00035 0.00010 -0.00025 1.86883 R42 2.79880 -0.00008 -0.00017 0.00005 -0.00012 2.79868 R43 2.78614 -0.00008 -0.00005 -0.00006 -0.00012 2.78602 R44 2.81208 -0.00021 -0.00061 0.00017 -0.00044 2.81163 R45 3.00445 -0.00016 -0.00012 -0.00059 -0.00071 3.00374 R46 3.12678 0.00011 -0.00008 -0.00011 -0.00019 3.12658 R47 3.09815 0.00010 0.00027 0.00076 0.00103 3.09918 R48 3.13376 0.00031 -0.00008 0.00044 0.00036 3.13412 R49 3.01694 0.00049 -0.00042 -0.00022 -0.00064 3.01630 A1 2.24293 -0.00006 -0.00035 0.00019 -0.00016 2.24277 A2 2.01909 0.00002 0.00014 -0.00018 -0.00004 2.01904 A3 2.02117 0.00004 0.00021 -0.00001 0.00020 2.02137 A4 1.98890 0.00017 0.00030 -0.00026 0.00004 1.98893 A5 2.19474 -0.00006 -0.00001 0.00029 0.00028 2.19502 A6 2.09948 -0.00011 -0.00026 -0.00003 -0.00029 2.09919 A7 1.87770 0.00022 0.00069 0.00091 0.00160 1.87930 A8 1.94545 -0.00011 0.00057 -0.00046 0.00011 1.94555 A9 1.95016 0.00002 -0.00130 0.00037 -0.00092 1.94924 A10 1.87418 0.00005 0.00063 -0.00088 -0.00026 1.87392 A11 1.90628 -0.00020 -0.00054 -0.00007 -0.00061 1.90567 A12 1.90797 0.00003 0.00000 0.00010 0.00010 1.90808 A13 2.02714 0.00002 -0.00022 -0.00005 -0.00027 2.02687 A14 2.31394 -0.00009 -0.00006 0.00030 0.00025 2.31419 A15 1.94208 0.00007 0.00028 -0.00026 0.00002 1.94210 A16 2.13275 -0.00002 0.00003 0.00004 0.00007 2.13281 A17 2.07795 -0.00002 -0.00015 0.00001 -0.00014 2.07781 A18 2.07240 0.00004 0.00011 -0.00005 0.00006 2.07246 A19 2.19805 -0.00004 0.00047 0.00010 0.00057 2.19862 A20 1.83638 -0.00008 -0.00022 0.00009 -0.00012 1.83626 A21 2.24868 0.00012 -0.00026 -0.00018 -0.00044 2.24825 A22 1.98185 -0.00005 -0.00022 -0.00016 -0.00037 1.98148 A23 1.92486 0.00019 0.00047 0.00006 0.00054 1.92539 A24 1.90241 -0.00008 -0.00052 0.00003 -0.00049 1.90192 A25 1.84614 -0.00003 0.00047 0.00002 0.00048 1.84662 A26 1.93306 0.00006 0.00031 0.00029 0.00061 1.93367 A27 1.87204 -0.00009 -0.00051 -0.00025 -0.00076 1.87129 A28 1.77029 0.00015 0.00070 0.00011 0.00081 1.77110 A29 1.94361 0.00005 0.00098 -0.00022 0.00075 1.94436 A30 1.96584 -0.00009 -0.00052 -0.00015 -0.00066 1.96518 A31 1.88418 -0.00012 -0.00086 0.00031 -0.00056 1.88362 A32 1.94570 -0.00002 -0.00054 -0.00002 -0.00056 1.94514 A33 1.94567 0.00004 0.00024 -0.00000 0.00023 1.94590 A34 1.75496 -0.00019 -0.00027 0.00063 0.00035 1.75532 A35 1.97013 -0.00006 -0.00046 0.00025 -0.00021 1.96992 A36 1.87657 0.00002 0.00088 0.00024 0.00113 1.87770 A37 2.01667 0.00024 -0.00053 -0.00027 -0.00080 2.01587 A38 1.87195 0.00004 0.00112 -0.00017 0.00095 1.87290 A39 1.95810 -0.00007 -0.00056 -0.00054 -0.00110 1.95700 A40 1.98386 0.00065 0.00104 -0.00033 0.00071 1.98457 A41 1.85624 -0.00011 0.00098 0.00020 0.00118 1.85742 A42 1.91410 -0.00003 -0.00049 0.00010 -0.00039 1.91371 A43 1.87593 -0.00023 0.00005 0.00051 0.00056 1.87649 A44 1.90442 -0.00026 -0.00142 0.00005 -0.00136 1.90306 A45 1.92851 -0.00002 -0.00010 -0.00055 -0.00064 1.92787 A46 2.07100 -0.00001 -0.00012 -0.00003 -0.00015 2.07086 A47 2.08904 0.00001 0.00016 -0.00027 -0.00011 2.08894 A48 2.08985 -0.00001 -0.00009 -0.00012 -0.00021 2.08964 A49 2.06619 -0.00000 0.00033 -0.00012 0.00021 2.06640 A50 1.95411 0.00010 -0.00008 -0.00013 -0.00021 1.95390 A51 1.81249 -0.00010 -0.00038 0.00025 -0.00013 1.81236 A52 1.84481 -0.00007 0.00001 0.00019 0.00020 1.84501 A53 2.20780 -0.00067 -0.00052 0.00018 -0.00033 2.20747 A54 2.22584 0.00073 0.00061 -0.00022 0.00039 2.22623 A55 1.88819 -0.00005 -0.00081 0.00041 -0.00040 1.88779 A56 1.84226 0.00026 0.00082 -0.00080 0.00002 1.84228 A57 1.97626 -0.00009 -0.00073 0.00004 -0.00069 1.97556 A58 1.90843 0.00005 0.00032 -0.00102 -0.00070 1.90774 A59 1.91640 0.00015 0.00046 0.00078 0.00124 1.91764 A60 1.89972 -0.00009 -0.00034 -0.00008 -0.00042 1.89930 A61 1.92437 0.00020 -0.00005 0.00056 0.00050 1.92487 A62 2.11569 -0.00014 -0.00044 0.00019 -0.00025 2.11544 A63 1.97889 0.00062 0.00164 -0.00045 0.00119 1.98009 A64 2.19198 0.00071 0.00049 -0.00004 0.00045 2.19242 A65 1.80988 -0.00012 -0.00050 -0.00005 -0.00054 1.80934 A66 2.01496 -0.00001 -0.00035 0.00025 -0.00010 2.01486 A67 1.82136 -0.00020 -0.00035 -0.00012 -0.00046 1.82090 A68 2.08137 0.00006 0.00019 0.00039 0.00058 2.08194 A69 1.80025 0.00036 0.00072 -0.00012 0.00059 1.80085 A70 1.90798 -0.00009 0.00031 -0.00043 -0.00012 1.90786 A71 2.04803 -0.00003 -0.00041 -0.00028 -0.00068 2.04734 A72 1.80038 -0.00021 -0.00069 0.00029 -0.00040 1.79998 A73 1.70383 0.00012 0.00105 0.00167 0.00271 1.70654 A74 2.06266 0.00014 0.00048 0.00130 0.00178 2.06444 A75 2.00263 -0.00018 -0.00096 -0.00058 -0.00154 2.00109 A76 1.79521 0.00018 0.00074 -0.00254 -0.00180 1.79340 A77 2.07362 -0.00018 -0.00006 -0.00087 -0.00093 2.07268 A78 1.83036 0.00017 0.00079 -0.00044 0.00036 1.83071 A79 1.76852 0.00021 0.00106 0.00093 0.00199 1.77051 A80 1.91834 -0.00013 -0.00127 0.00080 -0.00047 1.91787 A81 2.03866 0.00009 0.00015 0.00060 0.00075 2.03941 A82 1.80477 -0.00014 -0.00057 -0.00122 -0.00178 1.80299 D1 -0.00311 -0.00002 0.00014 -0.00042 -0.00028 -0.00339 D2 3.14074 0.00000 0.00050 -0.00049 0.00000 3.14075 D3 0.00037 0.00001 0.00048 -0.00002 0.00045 0.00083 D4 3.13970 -0.00001 0.00012 0.00005 0.00017 3.13987 D5 0.01214 0.00001 0.00026 -0.00063 -0.00037 0.01177 D6 3.14115 0.00004 0.00236 -0.00017 0.00219 -3.13985 D7 -0.01602 -0.00002 -0.00065 0.00100 0.00035 -0.01567 D8 -3.05918 -0.00004 -0.00174 -0.00061 -0.00235 -3.06153 D9 3.13740 -0.00005 -0.00263 0.00056 -0.00206 3.13534 D10 0.09424 -0.00007 -0.00372 -0.00105 -0.00476 0.08948 D11 -3.14145 -0.00007 0.00379 -0.00613 -0.00234 3.13940 D12 1.07334 -0.00014 0.00300 -0.00609 -0.00308 1.07026 D13 -0.97752 -0.00009 0.00366 -0.00584 -0.00218 -0.97971 D14 -1.09112 0.00005 0.00529 -0.00690 -0.00161 -1.09273 D15 3.12367 -0.00001 0.00451 -0.00686 -0.00236 3.12132 D16 1.07281 0.00004 0.00516 -0.00662 -0.00146 1.07136 D17 1.04948 0.00002 0.00478 -0.00684 -0.00207 1.04741 D18 -1.01892 -0.00004 0.00399 -0.00680 -0.00281 -1.02173 D19 -3.06978 0.00001 0.00464 -0.00655 -0.00191 -3.07169 D20 -2.48873 -0.00006 0.00393 0.01435 0.01829 -2.47044 D21 1.69837 -0.00008 0.00253 0.01489 0.01742 1.71580 D22 -0.36884 -0.00003 0.00247 0.01531 0.01778 -0.35105 D23 3.12541 -0.00002 -0.00084 0.00068 -0.00016 3.12525 D24 -0.00187 0.00004 0.00078 0.00045 0.00123 -0.00064 D25 -0.02494 -0.00002 -0.00015 -0.00040 -0.00055 -0.02549 D26 3.13096 0.00004 0.00147 -0.00063 0.00084 3.13180 D27 -0.00096 -0.00005 -0.00014 -0.00097 -0.00111 -0.00207 D28 3.12899 -0.00001 -0.00007 -0.00029 -0.00036 3.12863 D29 -3.13564 -0.00005 -0.00068 -0.00012 -0.00080 -3.13644 D30 -0.00569 -0.00001 -0.00061 0.00056 -0.00005 -0.00573 D31 -3.13683 -0.00000 -0.00044 0.00107 0.00063 -3.13620 D32 -0.00367 0.00000 0.00022 0.00003 0.00025 -0.00342 D33 3.01716 -0.00000 0.00070 -0.00131 -0.00061 3.01655 D34 0.15048 0.00004 0.00089 0.00039 0.00128 0.15176 D35 -0.13870 -0.00006 -0.00092 -0.00107 -0.00199 -0.14070 D36 -3.00538 -0.00002 -0.00073 0.00063 -0.00011 -3.00549 D37 0.00369 -0.00001 -0.00079 0.00016 -0.00063 0.00306 D38 -3.12409 0.00005 0.00078 -0.00006 0.00072 -3.12338 D39 0.00171 0.00002 -0.00045 0.00074 0.00029 0.00200 D40 -3.12547 -0.00002 -0.00055 -0.00009 -0.00064 -3.12611 D41 0.01222 0.00002 0.00071 -0.00088 -0.00016 0.01206 D42 3.05403 -0.00007 0.00174 0.00078 0.00252 3.05655 D43 -3.14147 0.00005 0.00080 -0.00017 0.00063 -3.14085 D44 -0.09967 -0.00003 0.00182 0.00149 0.00331 -0.09635 D45 -1.57197 -0.00012 -0.00013 -0.00004 -0.00017 -1.57214 D46 2.71051 -0.00008 0.00010 -0.00037 -0.00026 2.71025 D47 0.50985 -0.00011 -0.00059 -0.00007 -0.00066 0.50919 D48 0.54120 0.00006 0.00065 -0.00005 0.00060 0.54180 D49 -1.45951 0.00011 0.00088 -0.00037 0.00051 -1.45900 D50 2.62302 0.00008 0.00019 -0.00008 0.00011 2.62313 D51 2.56403 -0.00003 0.00047 -0.00019 0.00028 2.56431 D52 0.56333 0.00002 0.00070 -0.00051 0.00019 0.56352 D53 -1.63734 -0.00001 0.00001 -0.00022 -0.00021 -1.63755 D54 1.97203 -0.00004 -0.00270 -0.00214 -0.00484 1.96719 D55 -0.17767 -0.00007 -0.00301 -0.00199 -0.00500 -0.18267 D56 -2.24162 -0.00009 -0.00336 -0.00222 -0.00558 -2.24720 D57 -0.66600 0.00002 0.00204 0.00158 0.00362 -0.66238 D58 -2.82484 -0.00012 0.00308 0.00138 0.00446 -2.82038 D59 1.28942 -0.00001 0.00345 0.00173 0.00519 1.29460 D60 1.37846 0.00009 0.00312 0.00150 0.00463 1.38309 D61 -0.78038 -0.00005 0.00416 0.00130 0.00546 -0.77492 D62 -2.94931 0.00007 0.00454 0.00165 0.00619 -2.94312 D63 -2.76213 0.00005 0.00249 0.00170 0.00419 -2.75794 D64 1.36222 -0.00009 0.00353 0.00149 0.00502 1.36724 D65 -0.80671 0.00003 0.00390 0.00185 0.00575 -0.80096 D66 -1.25297 0.00004 0.00357 0.00156 0.00512 -1.24785 D67 3.10139 -0.00009 0.00272 0.00137 0.00409 3.10548 D68 0.95877 -0.00001 0.00383 0.00119 0.00502 0.96379 D69 2.65114 -0.00015 -0.00266 -0.00235 -0.00500 2.64613 D70 0.59053 -0.00016 -0.00395 -0.00292 -0.00686 0.58367 D71 -1.49513 -0.00006 -0.00413 -0.00243 -0.00656 -1.50169 D72 -1.50574 -0.00023 -0.00368 -0.00176 -0.00543 -1.51117 D73 2.71684 -0.00024 -0.00497 -0.00232 -0.00729 2.70955 D74 0.63119 -0.00013 -0.00515 -0.00184 -0.00699 0.62419 D75 0.69217 -0.00011 -0.00389 -0.00281 -0.00670 0.68547 D76 -1.36844 -0.00012 -0.00518 -0.00338 -0.00856 -1.37700 D77 2.82909 -0.00002 -0.00536 -0.00290 -0.00826 2.82083 D78 -3.13446 0.00006 0.00293 0.00336 0.00629 -3.12818 D79 1.14226 0.00018 0.00398 0.00254 0.00652 1.14878 D80 -1.01094 -0.00001 0.00334 0.00345 0.00679 -1.00415 D81 -2.48459 0.00007 0.00104 0.00153 0.00257 -2.48202 D82 0.77659 0.00011 -0.00023 -0.00046 -0.00069 0.77590 D83 -0.43538 0.00016 0.00290 0.00192 0.00481 -0.43057 D84 2.82580 0.00020 0.00162 -0.00007 0.00155 2.82735 D85 1.65634 -0.00014 0.00201 0.00158 0.00360 1.65994 D86 -1.36566 -0.00010 0.00073 -0.00040 0.00034 -1.36533 D87 -0.26332 0.00006 0.00405 0.00298 0.00704 -0.25629 D88 -2.39394 -0.00052 0.00225 0.00298 0.00524 -2.38870 D89 1.81292 -0.00005 0.00399 0.00292 0.00691 1.81983 D90 0.62179 0.00003 0.00359 -0.00146 0.00213 0.62392 D91 2.93087 0.00000 0.00314 -0.00079 0.00236 2.93323 D92 -1.25794 -0.00025 0.00310 -0.00127 0.00183 -1.25611 D93 -2.74963 0.00009 -0.00239 0.00076 -0.00163 -2.75126 D94 1.26375 0.00017 -0.00159 0.00015 -0.00144 1.26231 D95 -0.85415 -0.00004 -0.00269 0.00057 -0.00212 -0.85626 D96 0.04513 -0.00013 -0.00192 -0.01797 -0.01989 0.02524 D97 -2.25564 -0.00010 -0.00164 -0.01979 -0.02143 -2.27707 D98 2.19182 -0.00029 -0.00257 -0.01765 -0.02022 2.17160 D99 1.33314 -0.00025 -0.00266 -0.00318 -0.00584 1.32730 D100 -0.81789 -0.00010 -0.00160 -0.00329 -0.00488 -0.82277 D101 -2.69112 -0.00008 -0.00158 -0.00217 -0.00375 -2.69487 D102 2.57376 -0.00031 -0.00185 -0.01478 -0.01663 2.55713 D103 0.28167 -0.00018 -0.00103 -0.01568 -0.01671 0.26496 D104 -1.94435 -0.00019 -0.00072 -0.01365 -0.01437 -1.95871 D105 -3.09044 -0.00017 0.00002 -0.00188 -0.00186 -3.09230 D106 1.30591 -0.00010 0.00042 -0.00174 -0.00132 1.30459 D107 -0.92557 -0.00035 -0.00043 -0.00188 -0.00232 -0.92788 D108 1.27537 -0.00018 -0.00070 0.00066 -0.00004 1.27533 D109 -0.97248 0.00001 -0.00035 0.00152 0.00117 -0.97131 D110 3.12187 0.00006 0.00051 0.00111 0.00162 3.12350 D111 3.06033 0.00006 0.00622 -0.01019 -0.00397 3.05636 D112 -1.04320 0.00001 0.00595 -0.00971 -0.00377 -1.04696 D113 1.22024 0.00021 0.00651 -0.01043 -0.00392 1.21631 D114 -2.66788 0.00008 -0.00079 0.01223 0.01144 -2.65644 D115 -0.38702 0.00008 0.00012 0.01228 0.01241 -0.37461 D116 1.72212 -0.00013 -0.00180 0.01275 0.01095 1.73306 Item Value Threshold Converged? Maximum Force 0.000730 0.002500 YES RMS Force 0.000163 0.001667 YES Maximum Displacement 0.097590 0.010000 NO RMS Displacement 0.020908 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361378 0.000000 3 C 6.895661 4.455310 0.000000 4 C 2.669641 2.121248 5.903433 0.000000 5 C 2.306706 3.517987 7.133232 1.410959 0.000000 6 C 2.224917 2.203596 5.139630 1.398013 2.383852 7 C 6.455477 4.086859 1.521609 5.596368 6.883366 8 C 5.922485 4.699725 2.564175 5.734993 6.862898 9 C 4.387329 3.772129 3.202480 4.384909 5.414200 10 C 4.428053 2.547091 3.364618 3.642867 4.890867 11 N 3.538278 4.284859 8.117930 2.419222 1.352193 12 N 1.337795 4.436180 7.553418 2.377778 1.347717 13 N 1.338760 3.524634 5.716393 2.444524 2.815519 14 N 4.030883 1.311957 5.554828 1.382318 2.557660 15 N 3.565575 1.385200 4.080169 2.206476 3.523949 16 O 6.480639 5.409868 3.760834 6.449850 7.564113 17 O 3.997485 4.640462 4.535417 4.762765 5.542101 18 O 12.210572 10.285388 7.392024 11.169953 11.926096 19 O 10.690022 9.158823 5.697872 10.013087 10.820583 20 O 8.480933 4.594279 3.811306 6.378444 7.604620 21 O 11.607793 8.618890 5.069071 10.216126 11.381743 22 O 12.689184 10.410127 6.742604 11.645173 12.618146 23 O 7.214848 4.497744 3.059839 5.644847 6.660961 24 O 9.506734 7.262245 3.252932 8.557091 9.633437 25 O 5.686187 2.776985 2.432563 4.459627 5.817730 26 O 7.705409 4.500706 1.452943 6.239882 7.534942 27 O 10.643218 8.160360 5.144297 9.353193 10.307692 28 O 9.558711 6.339169 3.607963 7.923545 9.084409 29 P 11.598300 9.527311 6.172813 10.587334 11.471362 30 P 7.986929 4.692894 2.651549 6.274540 7.461731 31 P 10.186821 7.452728 3.962060 8.884965 9.987741 32 H 1.087521 5.395522 7.556159 3.756898 3.269970 33 H 5.420464 1.080104 4.158242 3.176928 4.552019 34 H 7.669334 5.535080 1.093205 6.896337 8.076045 35 H 6.170814 4.101731 1.092617 5.259749 6.389583 36 H 7.418423 4.801257 2.145062 6.477676 7.806188 37 H 6.391511 5.528258 2.669889 6.424270 7.465071 38 H 4.202111 3.720630 2.958233 4.155696 5.109074 39 H 4.673345 3.087893 4.241476 4.071282 5.250999 40 H 3.835929 5.265837 8.956760 3.317204 2.038272 41 H 4.348949 4.095952 8.042571 2.627459 2.048468 42 H 7.433391 6.142420 3.899696 7.325304 8.476351 43 H 3.026299 4.366850 5.049178 4.084667 4.705374 44 H 11.643389 9.956926 7.328600 10.678823 11.347324 45 H 10.080091 8.501277 4.818125 9.431559 10.305107 46 H 8.168357 4.290910 4.361298 5.923157 7.069383 47 H 12.269910 9.468857 5.796048 10.983936 12.105888 6 7 8 9 10 6 C 0.000000 7 C 4.645794 0.000000 8 C 4.525264 1.543970 0.000000 9 C 3.094711 2.384893 1.536229 0.000000 10 C 2.553723 2.345127 2.372359 1.547764 0.000000 11 N 3.647432 7.970839 8.091789 6.685628 6.057291 12 N 2.682185 7.235872 6.924369 5.399340 5.193954 13 N 1.345756 5.160438 4.625535 3.092860 3.120919 14 N 2.295122 5.327019 5.831298 4.722271 3.665211 15 N 1.379255 3.479264 3.675378 2.524685 1.467124 16 O 5.184077 2.446201 1.415826 2.388156 2.907557 17 O 3.367182 3.646050 2.440184 1.390696 2.486566 18 O 11.012725 8.909117 9.630112 10.006550 10.386460 19 O 9.579895 7.155039 7.615070 8.098159 8.735829 20 O 6.424891 4.567225 6.014612 6.174796 5.441818 21 O 9.839257 6.294812 7.390197 8.256338 8.310525 22 O 11.262314 8.144292 8.908715 9.663153 10.057338 23 O 5.556482 4.293059 5.297860 5.208784 5.045967 24 O 7.988620 4.655837 5.403128 6.167945 6.582263 25 O 3.647234 1.441751 2.382220 2.374880 1.416060 26 O 5.743427 2.401854 3.806809 4.364231 4.073716 27 O 9.140773 6.634740 7.570797 8.038057 8.221045 28 O 7.710042 4.886051 6.160054 6.674881 6.479285 29 P 10.277438 7.660652 8.385577 8.934060 9.345435 30 P 6.086924 3.812684 5.110706 5.356805 5.012510 31 P 8.516796 5.365136 6.391374 7.071323 7.205597 32 H 3.212699 7.090895 6.353341 4.855312 5.145906 33 H 3.227186 3.822917 4.750913 4.148288 2.814389 34 H 6.064750 2.174438 2.855891 3.793988 4.246279 35 H 4.552801 2.176610 2.838712 2.984581 3.289184 36 H 5.560585 1.096135 2.187882 3.303650 3.113896 37 H 5.215642 2.212777 1.099229 2.191634 3.344637 38 H 3.002416 2.695775 2.145447 1.103805 2.151878 39 H 2.985462 2.975979 2.822225 2.177148 1.096754 40 H 4.420946 8.839575 8.868181 7.419278 6.912237 41 H 4.000571 7.972119 8.283027 6.969865 6.194540 42 H 6.093172 2.698132 1.949515 3.236777 3.724883 43 H 2.711379 4.273057 3.266053 1.908364 2.675090 44 H 10.566147 8.847107 9.499209 9.736157 10.145911 45 H 8.906681 6.243138 6.679676 7.240967 7.903892 46 H 6.168258 5.078469 6.447833 6.382924 5.574169 47 H 10.589312 7.063562 8.051020 8.935133 9.104690 11 12 13 14 15 11 N 0.000000 12 N 2.323247 0.000000 13 N 4.166775 2.410780 0.000000 14 N 3.069807 3.718449 3.589929 0.000000 15 N 4.625329 4.039497 2.457701 2.261833 0.000000 16 O 8.821491 7.557853 5.177196 6.571292 4.353025 17 O 6.884104 5.212308 2.819549 5.406648 3.266020 18 O 12.375986 12.421202 11.553863 10.732016 10.427648 19 O 11.508822 11.130525 9.934345 9.767311 8.999466 20 O 8.046439 8.570266 7.553425 5.313824 5.334843 21 O 12.038353 12.021567 10.572542 9.502885 8.782877 22 O 13.252315 13.102705 11.803534 11.138759 10.439049 23 O 7.228965 7.378616 6.415906 5.039219 4.817854 24 O 10.450762 10.057641 8.498370 8.145818 7.100892 25 O 6.845344 6.320113 4.418302 4.067837 2.325543 26 O 8.350558 8.176658 6.569405 5.575773 4.561051 27 O 10.846031 10.910116 9.821208 8.773280 8.355828 28 O 9.664035 9.834667 8.586977 7.130499 6.681801 29 P 12.059320 11.942846 10.805605 10.142235 9.570855 30 P 8.073814 8.235778 7.024797 5.488205 5.068413 31 P 10.657543 10.582995 9.211021 8.269482 7.563999 32 H 4.379712 2.057535 2.059865 5.117449 4.485323 33 H 5.200657 5.513200 4.507232 2.131734 2.143356 34 H 9.087649 8.403389 6.498208 6.617758 5.075932 35 H 7.360001 6.774655 5.093353 5.036670 3.694692 36 H 8.865350 8.199750 6.102084 6.092482 4.320158 37 H 8.699214 7.431981 5.173717 6.592425 4.504165 38 H 6.333193 5.114217 3.041642 4.524157 2.608599 39 H 6.416840 5.484280 3.400028 4.140679 2.098817 40 H 1.008904 2.505777 4.712458 4.069639 5.511077 41 H 1.008485 3.234820 4.770644 2.792076 4.729001 42 H 9.715782 8.503204 6.128293 7.354369 5.183375 43 H 6.056926 4.270206 1.912257 4.921466 2.995130 44 H 11.763783 11.808918 11.069609 10.312379 10.087182 45 H 11.073118 10.597029 9.247852 9.198213 8.268848 46 H 7.380748 8.114869 7.357286 4.796617 5.206214 47 H 12.763929 12.699094 11.261825 10.324556 9.584399 16 17 18 19 20 16 O 0.000000 17 O 2.702240 0.000000 18 O 10.900964 11.132503 0.000000 19 O 8.854332 9.118540 2.505606 0.000000 20 O 6.970887 7.543304 7.160992 6.734470 0.000000 21 O 8.323916 9.546259 4.568247 4.171620 4.759366 22 O 9.984632 10.820909 2.595914 2.657713 6.951996 23 O 6.595282 6.498526 5.801800 4.985384 2.626703 24 O 6.529676 7.357693 4.566430 2.871867 4.700299 25 O 3.045118 3.606028 9.582292 8.046465 4.288310 26 O 4.816919 5.744053 7.087448 5.817914 2.498747 27 O 8.790815 9.287882 2.561711 2.549065 4.752788 28 O 7.242796 8.041738 5.086122 4.582716 2.455686 29 P 9.589340 10.080780 1.588659 1.598234 6.371021 30 P 6.249586 6.734494 6.129740 5.326115 1.600421 31 P 7.497088 8.358661 4.068294 3.254365 4.020470 32 H 6.826823 4.190622 12.780062 11.151635 9.430436 33 H 5.423967 5.186420 10.005482 8.978583 3.775742 34 H 3.972050 4.997588 6.987313 5.094369 4.486839 35 H 4.201644 4.288418 7.141228 5.459649 3.968123 36 H 2.550498 4.424090 9.264090 7.554876 4.739456 37 H 2.086443 2.881346 9.121641 6.952106 6.422713 38 H 3.319053 2.075775 9.175067 7.308079 5.858609 39 H 2.805767 2.620102 11.423333 9.741512 6.211644 40 H 9.600022 7.502822 12.930196 12.086468 8.959868 41 H 9.052868 7.342994 12.078093 11.376498 7.511972 42 H 0.969638 3.613252 10.843132 8.769639 7.140548 43 H 3.623881 0.986074 11.396730 9.479271 7.737608 44 H 10.822364 10.818399 0.972935 2.545005 7.171004 45 H 7.894236 8.269591 3.346184 0.986526 6.241391 46 H 7.444400 7.709268 7.406372 7.123859 0.972069 47 H 8.999248 10.184423 4.085012 3.839775 5.672789 21 22 23 24 25 21 O 0.000000 22 O 2.847219 0.000000 23 O 4.884404 6.139770 0.000000 24 O 2.646598 3.525628 3.605744 0.000000 25 O 7.099245 9.067555 4.308236 5.644847 0.000000 26 O 4.308369 6.401516 2.630756 3.232491 2.831289 27 O 2.558575 2.559590 3.739129 2.561900 7.263171 28 O 2.464069 4.518468 2.638960 2.628045 5.306229 29 P 3.259560 1.480996 5.127273 3.119362 8.469399 30 P 4.027927 5.907015 1.474297 3.272210 3.930047 31 P 1.587072 3.085237 3.463968 1.487852 6.119550 32 H 12.311824 13.259837 8.032337 10.088996 6.459948 33 H 7.973337 9.970869 4.231814 6.891122 2.501947 34 H 4.602943 6.087145 3.614979 2.580856 3.388407 35 H 5.521504 6.869728 2.527759 3.460464 2.703891 36 H 6.143886 8.218950 4.946040 4.854411 2.053215 37 H 7.132086 8.361387 5.386614 4.938874 3.311322 38 H 7.860506 9.049481 4.478831 5.639324 2.754393 39 H 9.121067 10.981148 6.084217 7.489192 2.072147 40 H 12.852975 13.932121 8.000626 11.199003 7.762850 41 H 11.681027 12.975785 6.905250 10.281750 6.797128 42 H 8.015382 9.708559 6.896876 6.358044 3.567971 43 H 10.069755 11.292621 6.600365 7.867884 3.971689 44 H 5.169758 3.424999 5.535619 4.762566 9.447574 45 H 3.839596 2.970098 4.524037 2.042476 7.203364 46 H 5.525082 7.511815 2.637165 5.352338 4.589244 47 H 0.988940 2.010449 5.552133 2.977119 7.942305 26 27 28 29 30 26 O 0.000000 27 O 4.621626 0.000000 28 O 2.537950 2.538128 0.000000 29 P 5.912185 1.654517 4.066637 0.000000 30 P 1.589509 3.701388 1.658504 5.209738 0.000000 31 P 3.365721 1.640015 1.596155 2.754404 2.895102 32 H 8.489037 11.319543 10.361883 12.167142 8.834134 33 H 3.903443 7.745280 5.705704 9.190620 4.117868 34 H 2.062621 4.849094 3.671583 5.646575 3.181428 35 H 2.085265 5.069101 3.846258 6.080672 2.687886 36 H 2.601917 6.904465 5.000078 7.923704 4.166677 37 H 4.065917 7.233754 6.155518 7.855136 5.296193 38 H 4.149488 7.337261 6.208031 8.200723 4.882841 39 H 4.889850 9.211013 7.362339 10.337893 5.933727 40 H 9.245747 11.539164 10.497715 12.690833 8.932078 41 H 8.099592 10.508345 9.258857 11.798911 7.697876 42 H 4.879340 8.725866 7.199262 9.452622 6.399701 43 H 6.177694 9.613713 8.401311 10.450316 6.993923 44 H 7.116698 2.855288 5.283151 2.165138 6.092952 45 H 5.040879 2.606523 4.128753 2.137780 4.757608 46 H 3.212755 5.156215 3.143210 6.791078 2.136339 47 H 5.174883 2.605336 3.302399 2.784594 4.861476 31 32 33 34 35 31 P 0.000000 32 H 10.875993 0.000000 33 H 6.937369 6.437946 0.000000 34 H 3.584449 8.235501 5.248734 0.000000 35 H 4.189936 6.829364 4.019282 1.783101 0.000000 36 H 5.472515 8.049811 4.354946 2.507840 3.067755 37 H 6.112292 6.715656 5.607071 2.570373 2.865276 38 H 6.544458 4.701007 4.167164 3.546932 2.386858 39 H 8.113857 5.319073 3.319678 5.054681 4.313618 40 H 11.435682 4.486116 6.198384 9.891587 8.147427 41 H 10.350283 5.267731 4.871231 9.045677 7.323727 42 H 7.341273 7.771867 6.029549 3.897067 4.525787 43 H 8.802280 3.217204 5.087800 5.618993 4.634781 44 H 4.400310 12.190743 9.766881 7.001829 6.937989 45 H 2.793833 10.543060 8.311223 4.150242 4.650398 46 H 4.677704 9.156174 3.550405 5.131755 4.306750 47 H 2.123570 12.931314 8.869584 5.219028 6.184712 36 37 38 39 40 36 H 0.000000 37 H 2.786891 0.000000 38 H 3.757395 2.411574 0.000000 39 H 3.467500 3.876002 3.046824 0.000000 40 H 9.764560 9.420564 7.028123 7.260113 0.000000 41 H 8.818165 8.922209 6.601651 6.597518 1.744707 42 H 2.458885 2.306013 4.053487 3.645689 10.511496 43 H 5.132712 3.718509 2.278971 2.833444 6.620252 44 H 9.310716 8.995131 8.837734 11.209885 12.266807 45 H 6.624524 6.007625 6.508349 8.882931 11.691739 46 H 5.387022 6.896640 5.996017 6.361370 8.275567 47 H 6.938994 7.684139 8.491502 9.936455 13.545466 41 42 43 44 45 41 H 0.000000 42 H 9.905586 0.000000 43 H 6.592934 4.559331 0.000000 44 H 11.493110 10.845888 11.010700 0.000000 45 H 10.969686 7.789837 8.684521 3.400178 0.000000 46 H 6.777829 7.719424 7.780834 7.313478 6.701939 47 H 12.427094 8.659886 10.717409 4.808417 3.669739 46 47 46 H 0.000000 47 H 6.390859 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.899069 -0.887078 -1.987913 2 6 0 3.400060 -0.674770 1.580208 3 6 0 -0.197403 1.527590 0.145754 4 6 0 4.760579 -1.673443 0.295167 5 6 0 5.641923 -2.533787 -0.393198 6 6 0 4.537315 -0.423801 -0.290486 7 6 0 0.965476 2.433167 0.523823 8 6 0 1.678706 3.061062 -0.693096 9 6 0 2.757356 2.008750 -0.991680 10 6 0 3.153218 1.592179 0.445447 11 7 0 5.959366 -3.762931 0.072487 12 7 0 6.201558 -2.112494 -1.544572 13 7 0 5.085255 0.021509 -1.436139 14 7 0 4.038226 -1.815269 1.465165 15 7 0 3.644569 0.213424 0.545750 16 8 0 2.331952 4.267492 -0.343294 17 8 0 3.792111 2.503585 -1.778100 18 8 0 -6.216538 -2.369131 -1.650797 19 8 0 -4.769992 -0.534804 -2.556784 20 8 0 -0.967288 -0.889795 2.989973 21 8 0 -5.075723 0.873462 1.358025 22 8 0 -6.702505 0.043992 -0.826515 23 8 0 -0.878083 -1.442606 0.423651 24 8 0 -3.316264 1.002436 -0.614828 25 8 0 1.976001 1.683001 1.227199 26 8 0 -0.769472 1.007371 1.375857 27 8 0 -4.570861 -1.170205 -0.096226 28 8 0 -2.927955 -0.302600 1.632997 29 15 0 -5.678692 -0.916368 -1.298601 30 15 0 -1.288056 -0.491999 1.473327 31 15 0 -3.919252 0.214334 0.493778 32 1 0 6.375582 -0.592097 -2.919913 33 1 0 2.727512 -0.405724 2.381407 34 1 0 -0.984849 2.082263 -0.371320 35 1 0 0.127711 0.693081 -0.480111 36 1 0 0.604260 3.210616 1.206911 37 1 0 1.005816 3.201503 -1.550884 38 1 0 2.257778 1.142421 -1.458886 39 1 0 3.921538 2.274547 0.828761 40 1 0 6.506251 -4.375814 -0.513328 41 1 0 5.463074 -4.140247 0.865183 42 1 0 1.654669 4.943339 -0.186080 43 1 0 4.408304 1.745475 -1.911959 44 1 0 -5.565756 -2.913654 -2.126802 45 1 0 -4.121846 0.160266 -2.292176 46 1 0 -0.500043 -1.741794 3.016374 47 1 0 -5.913691 0.859838 0.833024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2124309 0.0541040 0.0505815 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4033.2618496213 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67137565 A.U. after 11 cycles Convg = 0.3410D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000581744 RMS 0.000082355 Step number 55 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.75D+00 RLast= 6.95D-02 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00036 0.00168 0.00395 0.00463 0.00553 Eigenvalues --- 0.00661 0.00845 0.01218 0.01327 0.01845 Eigenvalues --- 0.01936 0.02104 0.02167 0.02243 0.02266 Eigenvalues --- 0.02409 0.02587 0.02788 0.02873 0.03019 Eigenvalues --- 0.03181 0.03419 0.03588 0.03847 0.04276 Eigenvalues --- 0.04587 0.04938 0.05136 0.05254 0.05305 Eigenvalues --- 0.05442 0.05541 0.05654 0.05832 0.06068 Eigenvalues --- 0.06130 0.06256 0.06429 0.07053 0.07422 Eigenvalues --- 0.07775 0.09453 0.10371 0.11913 0.12865 Eigenvalues --- 0.13303 0.13741 0.14182 0.14481 0.14943 Eigenvalues --- 0.15308 0.15426 0.15652 0.15843 0.15998 Eigenvalues --- 0.16002 0.16004 0.16067 0.16114 0.16212 Eigenvalues --- 0.16504 0.16613 0.17009 0.17447 0.17719 Eigenvalues --- 0.18724 0.19283 0.19948 0.20356 0.20943 Eigenvalues --- 0.21898 0.22143 0.22664 0.23522 0.23741 Eigenvalues --- 0.23751 0.24269 0.24709 0.24977 0.25023 Eigenvalues --- 0.25318 0.26098 0.26239 0.27990 0.28414 Eigenvalues --- 0.29180 0.29873 0.33884 0.33933 0.34075 Eigenvalues --- 0.34275 0.34322 0.34541 0.35602 0.37155 Eigenvalues --- 0.38819 0.39786 0.40093 0.41293 0.42917 Eigenvalues --- 0.43421 0.44031 0.44277 0.45103 0.47639 Eigenvalues --- 0.50127 0.51086 0.51173 0.51395 0.51746 Eigenvalues --- 0.52641 0.53503 0.54720 0.55504 0.56516 Eigenvalues --- 0.59532 0.61324 0.62246 0.64584 0.69036 Eigenvalues --- 0.73898 0.76402 0.76951 0.78414 0.82516 Eigenvalues --- 0.89584 0.92916 0.95252 0.98256 0.98627 Eigenvalues --- 0.99324 0.99603 1.00014 1.01142 1.02689 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.52995 0.01062 -0.29295 -0.03215 -0.03267 DIIS coeff's: -0.18280 Cosine: 0.938 > 0.500 Length: 1.098 GDIIS step was calculated using 6 of the last 35 vectors. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.980 Iteration 1 RMS(Cart)= 0.06644872 RMS(Int)= 0.00039887 Iteration 2 RMS(Cart)= 0.00156839 RMS(Int)= 0.00000572 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000571 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52807 0.00001 0.00004 0.00004 0.00007 2.52814 R2 2.52989 0.00001 -0.00002 0.00001 -0.00002 2.52987 R3 2.05512 0.00001 0.00000 0.00004 0.00004 2.05515 R4 2.47924 -0.00002 -0.00024 0.00011 -0.00013 2.47910 R5 2.61765 -0.00002 -0.00000 -0.00010 -0.00010 2.61755 R6 2.04110 0.00002 0.00001 0.00008 0.00010 2.04120 R7 2.87542 -0.00001 -0.00029 0.00020 -0.00010 2.87533 R8 2.74566 -0.00017 -0.00043 -0.00085 -0.00128 2.74438 R9 2.06586 0.00001 -0.00010 0.00005 -0.00005 2.06580 R10 2.06475 -0.00002 0.00001 -0.00005 -0.00004 2.06471 R11 2.66633 -0.00002 -0.00010 0.00004 -0.00005 2.66627 R12 2.64186 0.00007 0.00007 0.00012 0.00019 2.64205 R13 2.61220 -0.00005 0.00016 0.00002 0.00018 2.61239 R14 2.55527 0.00003 0.00000 0.00007 0.00007 2.55534 R15 2.54682 -0.00003 0.00009 -0.00004 0.00005 2.54687 R16 2.54311 -0.00001 -0.00039 -0.00004 -0.00042 2.54269 R17 2.60641 -0.00001 -0.00025 -0.00022 -0.00047 2.60594 R18 2.91768 0.00002 -0.00150 -0.00014 -0.00163 2.91605 R19 2.72452 -0.00009 -0.00050 -0.00042 -0.00093 2.72359 R20 2.07140 0.00001 -0.00007 0.00006 -0.00001 2.07139 R21 2.90305 0.00002 0.00129 0.00038 0.00167 2.90472 R22 2.67552 -0.00007 0.00027 -0.00014 0.00013 2.67566 R23 2.07724 0.00000 0.00014 0.00004 0.00018 2.07742 R24 2.92485 0.00009 0.00065 -0.00004 0.00061 2.92546 R25 2.62804 0.00003 0.00044 -0.00004 0.00041 2.62844 R26 2.08589 0.00001 0.00022 -0.00008 0.00013 2.08602 R27 2.77246 0.00009 -0.00037 -0.00004 -0.00041 2.77205 R28 2.67597 -0.00006 0.00002 -0.00005 -0.00003 2.67593 R29 2.07257 -0.00001 -0.00009 -0.00002 -0.00011 2.07245 R30 1.90655 0.00002 -0.00005 0.00004 -0.00001 1.90654 R31 1.90576 0.00003 -0.00005 0.00004 -0.00002 1.90574 R32 1.83235 -0.00002 0.00003 0.00000 0.00004 1.83239 R33 1.86341 -0.00007 -0.00010 -0.00024 -0.00034 1.86307 R34 3.00213 -0.00016 0.00019 -0.00010 0.00009 3.00223 R35 1.83858 -0.00001 0.00003 -0.00003 0.00000 1.83858 R36 3.02022 0.00012 -0.00008 0.00008 0.00000 3.02022 R37 1.86426 0.00029 -0.00090 0.00037 -0.00053 1.86373 R38 3.02436 0.00009 -0.00002 0.00031 0.00030 3.02465 R39 1.83694 -0.00003 0.00013 0.00001 0.00013 1.83708 R40 2.99913 -0.00016 0.00040 -0.00027 0.00013 2.99926 R41 1.86883 -0.00007 -0.00023 0.00005 -0.00019 1.86864 R42 2.79868 -0.00001 -0.00013 0.00007 -0.00006 2.79861 R43 2.78602 -0.00005 -0.00001 -0.00008 -0.00009 2.78592 R44 2.81163 0.00004 -0.00068 0.00005 -0.00063 2.81101 R45 3.00374 -0.00002 -0.00077 -0.00056 -0.00133 3.00241 R46 3.12658 -0.00003 -0.00002 -0.00045 -0.00047 3.12612 R47 3.09918 -0.00031 0.00137 0.00061 0.00197 3.10115 R48 3.13412 0.00015 0.00039 0.00072 0.00110 3.13522 R49 3.01630 0.00058 -0.00045 0.00047 0.00002 3.01632 A1 2.24277 -0.00002 -0.00016 -0.00004 -0.00020 2.24257 A2 2.01904 -0.00000 0.00013 -0.00006 0.00006 2.01911 A3 2.02137 0.00002 0.00004 0.00010 0.00014 2.02151 A4 1.98893 0.00005 0.00016 -0.00009 0.00006 1.98900 A5 2.19502 -0.00002 0.00031 0.00018 0.00047 2.19549 A6 2.09919 -0.00003 -0.00044 -0.00009 -0.00054 2.09865 A7 1.87930 -0.00001 0.00159 0.00069 0.00228 1.88158 A8 1.94555 -0.00005 0.00098 -0.00006 0.00092 1.94648 A9 1.94924 0.00011 -0.00129 0.00053 -0.00077 1.94847 A10 1.87392 0.00008 -0.00207 -0.00100 -0.00307 1.87085 A11 1.90567 -0.00009 0.00079 0.00020 0.00099 1.90667 A12 1.90808 -0.00005 -0.00001 -0.00040 -0.00040 1.90767 A13 2.02687 -0.00000 -0.00011 -0.00019 -0.00030 2.02656 A14 2.31419 -0.00003 0.00006 0.00024 0.00029 2.31448 A15 1.94210 0.00003 0.00005 -0.00005 0.00000 1.94210 A16 2.13281 -0.00000 0.00002 0.00008 0.00010 2.13291 A17 2.07781 0.00001 -0.00010 0.00004 -0.00006 2.07774 A18 2.07246 -0.00001 0.00008 -0.00013 -0.00005 2.07241 A19 2.19862 -0.00003 0.00023 0.00020 0.00043 2.19905 A20 1.83626 -0.00004 -0.00006 -0.00003 -0.00009 1.83617 A21 2.24825 0.00006 -0.00016 -0.00017 -0.00034 2.24791 A22 1.98148 -0.00007 -0.00025 -0.00030 -0.00055 1.98093 A23 1.92539 0.00011 -0.00026 -0.00006 -0.00032 1.92508 A24 1.90192 -0.00001 0.00028 0.00026 0.00053 1.90245 A25 1.84662 -0.00001 0.00024 -0.00011 0.00011 1.84674 A26 1.93367 0.00005 0.00073 0.00058 0.00131 1.93498 A27 1.87129 -0.00006 -0.00079 -0.00039 -0.00117 1.87011 A28 1.77110 0.00001 0.00026 -0.00028 -0.00004 1.77106 A29 1.94436 0.00003 0.00081 0.00026 0.00107 1.94543 A30 1.96518 -0.00000 -0.00068 0.00040 -0.00027 1.96490 A31 1.88362 -0.00004 -0.00011 -0.00029 -0.00040 1.88322 A32 1.94514 0.00000 -0.00055 -0.00016 -0.00071 1.94443 A33 1.94590 0.00000 0.00029 0.00002 0.00030 1.94620 A34 1.75532 -0.00004 0.00025 0.00019 0.00042 1.75574 A35 1.96992 -0.00003 0.00048 0.00001 0.00050 1.97042 A36 1.87770 -0.00000 0.00035 -0.00000 0.00035 1.87805 A37 2.01587 0.00006 -0.00082 -0.00007 -0.00088 2.01499 A38 1.87290 0.00002 0.00057 0.00019 0.00076 1.87366 A39 1.95700 -0.00001 -0.00066 -0.00026 -0.00093 1.95607 A40 1.98457 0.00018 0.00050 -0.00036 0.00015 1.98472 A41 1.85742 -0.00001 0.00099 0.00022 0.00118 1.85860 A42 1.91371 -0.00000 -0.00021 0.00051 0.00030 1.91401 A43 1.87649 -0.00012 0.00007 -0.00014 -0.00006 1.87642 A44 1.90306 -0.00005 -0.00081 0.00023 -0.00058 1.90248 A45 1.92787 -0.00001 -0.00051 -0.00050 -0.00101 1.92686 A46 2.07086 -0.00000 -0.00014 -0.00019 -0.00033 2.07052 A47 2.08894 0.00000 -0.00012 -0.00019 -0.00031 2.08863 A48 2.08964 -0.00001 -0.00014 -0.00027 -0.00041 2.08923 A49 2.06640 0.00001 0.00015 0.00008 0.00022 2.06662 A50 1.95390 0.00002 -0.00000 -0.00009 -0.00009 1.95381 A51 1.81236 -0.00004 -0.00017 0.00001 -0.00016 1.81219 A52 1.84501 -0.00001 0.00003 0.00016 0.00018 1.84519 A53 2.20747 -0.00020 -0.00026 0.00016 -0.00012 2.20735 A54 2.22623 0.00021 0.00075 -0.00033 0.00040 2.22663 A55 1.88779 0.00000 -0.00050 0.00019 -0.00031 1.88748 A56 1.84228 0.00007 -0.00009 -0.00032 -0.00041 1.84187 A57 1.97556 -0.00002 -0.00033 -0.00025 -0.00058 1.97498 A58 1.90774 0.00024 -0.00115 0.00044 -0.00071 1.90702 A59 1.91764 -0.00002 0.00027 0.00024 0.00051 1.91815 A60 1.89930 -0.00004 0.00023 -0.00046 -0.00024 1.89907 A61 1.92487 0.00005 0.00023 0.00020 0.00038 1.92525 A62 2.11544 -0.00016 0.00084 -0.00011 0.00073 2.11617 A63 1.98009 -0.00009 0.00101 -0.00034 0.00067 1.98076 A64 2.19242 0.00028 -0.00257 -0.00112 -0.00368 2.18874 A65 1.80934 -0.00004 0.00001 -0.00028 -0.00026 1.80907 A66 2.01486 0.00005 -0.00083 0.00017 -0.00067 2.01419 A67 1.82090 -0.00007 0.00025 -0.00012 0.00013 1.82103 A68 2.08194 -0.00003 0.00035 0.00008 0.00043 2.08237 A69 1.80085 0.00017 -0.00058 0.00044 -0.00014 1.80071 A70 1.90786 -0.00006 0.00081 -0.00028 0.00052 1.90838 A71 2.04734 0.00001 -0.00163 -0.00082 -0.00244 2.04490 A72 1.79998 -0.00006 -0.00006 0.00029 0.00024 1.80022 A73 1.70654 -0.00006 0.00322 0.00194 0.00516 1.71171 A74 2.06444 0.00001 0.00224 0.00127 0.00350 2.06794 A75 2.00109 0.00001 -0.00118 -0.00049 -0.00166 1.99943 A76 1.79340 0.00010 -0.00252 -0.00221 -0.00474 1.78867 A77 2.07268 -0.00003 0.00022 -0.00046 -0.00024 2.07244 A78 1.83071 -0.00008 0.00070 -0.00066 0.00005 1.83076 A79 1.77051 -0.00006 0.00136 0.00115 0.00251 1.77302 A80 1.91787 -0.00003 -0.00086 0.00036 -0.00051 1.91736 A81 2.03941 0.00005 0.00068 0.00041 0.00108 2.04049 A82 1.80299 0.00016 -0.00233 -0.00099 -0.00332 1.79967 D1 -0.00339 0.00000 -0.00034 0.00001 -0.00033 -0.00372 D2 3.14075 -0.00000 0.00011 -0.00026 -0.00015 3.14060 D3 0.00083 -0.00001 0.00032 -0.00012 0.00019 0.00102 D4 3.13987 -0.00000 -0.00013 0.00015 0.00001 3.13989 D5 0.01177 0.00001 -0.00033 0.00030 -0.00002 0.01175 D6 -3.13985 0.00000 0.00124 -0.00090 0.00033 -3.13951 D7 -0.01567 -0.00000 0.00032 -0.00030 0.00001 -0.01566 D8 -3.06153 0.00001 -0.00499 -0.00009 -0.00507 -3.06660 D9 3.13534 0.00000 -0.00115 0.00082 -0.00033 3.13501 D10 0.08948 0.00001 -0.00646 0.00104 -0.00542 0.08406 D11 3.13940 -0.00007 -0.00294 -0.00934 -0.01228 3.12712 D12 1.07026 -0.00009 -0.00290 -0.00895 -0.01185 1.05841 D13 -0.97971 -0.00007 -0.00195 -0.00860 -0.01056 -0.99026 D14 -1.09273 -0.00001 -0.00394 -0.01016 -0.01410 -1.10683 D15 3.12132 -0.00003 -0.00390 -0.00977 -0.01367 3.10765 D16 1.07136 -0.00001 -0.00295 -0.00942 -0.01238 1.05898 D17 1.04741 -0.00003 -0.00416 -0.01034 -0.01451 1.03290 D18 -1.02173 -0.00004 -0.00413 -0.00996 -0.01407 -1.03580 D19 -3.07169 -0.00002 -0.00318 -0.00961 -0.01279 -3.08448 D20 -2.47044 -0.00008 0.04986 0.02002 0.06988 -2.40056 D21 1.71580 -0.00006 0.04897 0.02026 0.06923 1.78503 D22 -0.35105 0.00000 0.04971 0.02119 0.07091 -0.28015 D23 3.12525 -0.00001 0.00004 0.00011 0.00016 3.12541 D24 -0.00064 0.00000 0.00083 0.00025 0.00109 0.00045 D25 -0.02549 -0.00001 -0.00036 -0.00052 -0.00087 -0.02636 D26 3.13180 0.00000 0.00044 -0.00038 0.00006 3.13186 D27 -0.00207 -0.00001 -0.00090 -0.00040 -0.00130 -0.00338 D28 3.12863 0.00001 -0.00034 -0.00048 -0.00083 3.12780 D29 -3.13644 -0.00001 -0.00059 0.00010 -0.00049 -3.13693 D30 -0.00573 0.00001 -0.00003 0.00001 -0.00002 -0.00575 D31 -3.13620 -0.00001 0.00060 0.00042 0.00102 -3.13519 D32 -0.00342 -0.00001 0.00021 -0.00019 0.00002 -0.00340 D33 3.01655 -0.00002 -0.00045 -0.00146 -0.00191 3.01464 D34 0.15176 0.00002 0.00115 0.00118 0.00233 0.15409 D35 -0.14070 -0.00003 -0.00124 -0.00160 -0.00284 -0.14353 D36 -3.00549 0.00001 0.00036 0.00105 0.00141 -3.00408 D37 0.00306 -0.00000 -0.00029 -0.00008 -0.00037 0.00269 D38 -3.12338 0.00001 0.00048 0.00005 0.00053 -3.12285 D39 0.00200 0.00001 0.00035 0.00032 0.00067 0.00267 D40 -3.12611 -0.00001 -0.00035 0.00043 0.00007 -3.12603 D41 0.01206 -0.00000 -0.00016 0.00016 0.00000 0.01206 D42 3.05655 -0.00005 0.00514 -0.00002 0.00512 3.06167 D43 -3.14085 0.00001 0.00043 0.00008 0.00051 -3.14034 D44 -0.09635 -0.00003 0.00573 -0.00010 0.00563 -0.09073 D45 -1.57214 -0.00005 0.00276 0.00202 0.00478 -1.56736 D46 2.71025 -0.00002 0.00243 0.00240 0.00483 2.71508 D47 0.50919 -0.00004 0.00194 0.00185 0.00379 0.51298 D48 0.54180 0.00003 0.00245 0.00169 0.00414 0.54594 D49 -1.45900 0.00007 0.00213 0.00207 0.00419 -1.45480 D50 2.62313 0.00004 0.00164 0.00152 0.00315 2.62628 D51 2.56431 -0.00002 0.00202 0.00146 0.00348 2.56779 D52 0.56352 0.00001 0.00169 0.00184 0.00353 0.56704 D53 -1.63755 -0.00002 0.00120 0.00129 0.00249 -1.63506 D54 1.96719 -0.00006 -0.00657 -0.00359 -0.01016 1.95703 D55 -0.18267 -0.00003 -0.00626 -0.00311 -0.00938 -0.19205 D56 -2.24720 -0.00005 -0.00685 -0.00354 -0.01039 -2.25758 D57 -0.66238 0.00000 0.00194 0.00012 0.00208 -0.66030 D58 -2.82038 -0.00003 0.00252 0.00008 0.00261 -2.81777 D59 1.29460 0.00000 0.00279 0.00041 0.00320 1.29780 D60 1.38309 0.00002 0.00293 0.00017 0.00310 1.38619 D61 -0.77492 -0.00001 0.00351 0.00013 0.00363 -0.77129 D62 -2.94312 0.00003 0.00377 0.00046 0.00423 -2.93889 D63 -2.75794 -0.00000 0.00285 -0.00011 0.00275 -2.75519 D64 1.36724 -0.00004 0.00343 -0.00015 0.00328 1.37052 D65 -0.80096 0.00000 0.00370 0.00018 0.00387 -0.79709 D66 -1.24785 -0.00004 0.00865 0.00083 0.00947 -1.23838 D67 3.10548 -0.00004 0.00801 0.00119 0.00921 3.11469 D68 0.96379 -0.00001 0.00860 0.00158 0.01018 0.97397 D69 2.64613 -0.00006 -0.00476 -0.00216 -0.00692 2.63921 D70 0.58367 -0.00001 -0.00577 -0.00193 -0.00770 0.57597 D71 -1.50169 -0.00000 -0.00561 -0.00174 -0.00735 -1.50904 D72 -1.51117 -0.00010 -0.00442 -0.00205 -0.00647 -1.51764 D73 2.70955 -0.00005 -0.00543 -0.00182 -0.00726 2.70230 D74 0.62419 -0.00004 -0.00528 -0.00163 -0.00690 0.61729 D75 0.68547 -0.00005 -0.00543 -0.00230 -0.00773 0.67774 D76 -1.37700 -0.00000 -0.00644 -0.00207 -0.00851 -1.38551 D77 2.82083 0.00001 -0.00629 -0.00188 -0.00816 2.81267 D78 -3.12818 0.00001 0.00892 0.00005 0.00896 -3.11922 D79 1.14878 0.00004 0.00881 -0.00017 0.00865 1.15744 D80 -1.00415 -0.00003 0.00924 -0.00014 0.00910 -0.99505 D81 -2.48202 0.00003 -0.00112 0.00199 0.00088 -2.48114 D82 0.77590 0.00006 -0.00750 0.00222 -0.00528 0.77062 D83 -0.43057 0.00005 0.00044 0.00196 0.00239 -0.42817 D84 2.82735 0.00008 -0.00595 0.00219 -0.00377 2.82359 D85 1.65994 -0.00006 -0.00059 0.00141 0.00083 1.66076 D86 -1.36533 -0.00002 -0.00697 0.00164 -0.00533 -1.37066 D87 -0.25629 0.00002 0.00730 0.00313 0.01044 -0.24584 D88 -2.38870 -0.00013 0.00613 0.00351 0.00964 -2.37906 D89 1.81983 0.00001 0.00735 0.00360 0.01095 1.83079 D90 0.62392 -0.00002 0.00937 -0.00171 0.00766 0.63158 D91 2.93323 -0.00006 0.00922 -0.00171 0.00751 2.94074 D92 -1.25611 -0.00016 0.00992 -0.00205 0.00786 -1.24825 D93 -2.75126 0.00013 -0.00261 0.00135 -0.00127 -2.75253 D94 1.26231 0.00013 -0.00174 0.00131 -0.00043 1.26189 D95 -0.85626 0.00009 -0.00253 0.00128 -0.00126 -0.85752 D96 0.02524 -0.00020 -0.03200 -0.02509 -0.05709 -0.03185 D97 -2.27707 -0.00017 -0.03375 -0.02645 -0.06019 -2.33726 D98 2.17160 -0.00024 -0.03199 -0.02473 -0.05672 2.11488 D99 1.32730 -0.00010 -0.00330 -0.00139 -0.00469 1.32260 D100 -0.82277 0.00003 -0.00289 -0.00101 -0.00390 -0.82667 D101 -2.69487 -0.00010 -0.00105 -0.00014 -0.00120 -2.69607 D102 2.55713 -0.00016 -0.02573 -0.02010 -0.04582 2.51131 D103 0.26496 -0.00012 -0.02518 -0.02023 -0.04542 0.21954 D104 -1.95871 -0.00022 -0.02303 -0.01858 -0.04161 -2.00032 D105 -3.09230 -0.00009 0.00160 -0.00213 -0.00054 -3.09283 D106 1.30459 -0.00007 0.00170 -0.00195 -0.00024 1.30435 D107 -0.92788 -0.00010 0.00119 -0.00216 -0.00097 -0.92886 D108 1.27533 0.00002 -0.00043 0.00030 -0.00013 1.27520 D109 -0.97131 0.00013 -0.00063 0.00108 0.00045 -0.97086 D110 3.12350 -0.00001 0.00047 0.00099 0.00146 3.12495 D111 3.05636 0.00002 -0.01192 -0.01458 -0.02651 3.02985 D112 -1.04696 -0.00001 -0.01234 -0.01453 -0.02688 -1.07384 D113 1.21631 0.00008 -0.01224 -0.01496 -0.02718 1.18913 D114 -2.65644 -0.00003 0.01638 0.01519 0.03157 -2.62487 D115 -0.37461 -0.00009 0.01828 0.01585 0.03413 -0.34048 D116 1.73306 0.00002 0.01588 0.01582 0.03170 1.76476 Item Value Threshold Converged? Maximum Force 0.000582 0.002500 YES RMS Force 0.000082 0.001667 YES Maximum Displacement 0.295177 0.010000 NO RMS Displacement 0.066787 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361144 0.000000 3 C 6.874335 4.438454 0.000000 4 C 2.669860 2.121137 5.880103 0.000000 5 C 2.306917 3.517895 7.106852 1.410930 0.000000 6 C 2.224655 2.203510 5.120789 1.398112 2.383686 7 C 6.448831 4.080649 1.521557 5.588360 6.874238 8 C 5.920473 4.697254 2.562948 5.731932 6.859053 9 C 4.384275 3.772026 3.198703 4.383244 5.411485 10 C 4.427503 2.546772 3.358942 3.642763 4.890638 11 N 3.538445 4.285100 8.089709 2.419295 1.352229 12 N 1.337834 4.435886 7.528004 2.377733 1.347746 13 N 1.338750 3.524250 5.698984 2.444682 2.815605 14 N 4.031137 1.311885 5.532552 1.382415 2.557887 15 N 3.565008 1.385149 4.066506 2.206282 3.523585 16 O 6.486744 5.411385 3.761526 6.454030 7.568959 17 O 4.003098 4.643148 4.532806 4.767810 5.547543 18 O 12.107946 10.177051 7.419408 11.029195 11.760934 19 O 10.624241 9.082078 5.721765 9.912225 10.701200 20 O 8.332165 4.423954 3.797482 6.207363 7.433125 21 O 11.522874 8.506897 5.067912 10.091353 11.245335 22 O 12.613236 10.310010 6.755011 11.525352 12.481211 23 O 7.058843 4.346849 3.058372 5.469915 6.480051 24 O 9.447019 7.185866 3.262546 8.465926 9.531162 25 O 5.684875 2.775980 2.431855 4.458325 5.816115 26 O 7.671469 4.468460 1.452265 6.200407 7.491872 27 O 10.539417 8.046306 5.168159 9.212853 10.149036 28 O 9.447519 6.212649 3.624186 7.779715 8.929291 29 P 11.512156 9.426987 6.193953 10.461901 11.326544 30 P 7.869640 4.564864 2.650886 6.136683 7.319882 31 P 10.098863 7.346343 3.973314 8.761691 9.851968 32 H 1.087541 5.395307 7.536251 3.757135 3.270174 33 H 5.420123 1.080156 4.145730 3.176981 4.552179 34 H 7.655781 5.520207 1.093176 6.877303 8.054109 35 H 6.142320 4.090734 1.092597 5.236007 6.360902 36 H 7.416336 4.796882 2.145404 6.473147 7.801033 37 H 6.385289 5.523633 2.669091 6.417226 7.456257 38 H 4.188439 3.720041 2.955589 4.147507 5.097554 39 H 4.675333 3.087416 4.240241 4.073158 5.253645 40 H 3.835822 5.265788 8.926229 3.317038 2.038103 41 H 4.348978 4.096315 8.013499 2.627441 2.048318 42 H 7.438895 6.138112 3.899270 7.325388 8.477844 43 H 3.033344 4.374345 5.043827 4.094026 4.714318 44 H 11.534556 9.848634 7.358059 10.534622 11.176883 45 H 10.025473 8.433574 4.839648 9.343367 10.201150 46 H 8.019179 4.125341 4.366158 5.749255 6.892881 47 H 12.188389 9.359468 5.794554 10.860519 11.969507 6 7 8 9 10 6 C 0.000000 7 C 4.639926 0.000000 8 C 4.523728 1.543106 0.000000 9 C 3.093275 2.384868 1.537112 0.000000 10 C 2.553555 2.345020 2.373701 1.548087 0.000000 11 N 3.647413 7.960968 8.087394 6.683017 6.057313 12 N 2.681767 7.227312 6.920942 5.396010 5.193423 13 N 1.345532 5.155397 4.624723 3.090552 3.120279 14 N 2.295284 5.318820 5.827792 4.721304 3.665043 15 N 1.379005 3.475211 3.674701 2.524898 1.466905 16 O 5.188887 2.446420 1.415896 2.388591 2.910704 17 O 3.372149 3.645835 2.441518 1.390912 2.486335 18 O 10.919300 8.938864 9.681232 10.020511 10.366208 19 O 9.519084 7.192101 7.678234 8.129410 8.737402 20 O 6.272218 4.517503 5.959945 6.089688 5.326697 21 O 9.752205 6.305133 7.424216 8.255842 8.280174 22 O 11.186751 8.171404 8.965426 9.684916 10.045890 23 O 5.402118 4.261368 5.258760 5.133458 4.947719 24 O 7.929324 4.684558 5.454896 6.186681 6.576674 25 O 3.646401 1.441261 2.381238 2.376180 1.416043 26 O 5.711789 2.403266 3.806408 4.356216 4.061787 27 O 9.042560 6.658132 7.611016 8.040177 8.191664 28 O 7.600637 4.895859 6.177788 6.654330 6.431020 29 P 10.195792 7.690168 8.439549 8.952212 9.331033 30 P 5.968407 3.790028 5.086987 5.303542 4.936293 31 P 8.429611 5.383143 6.427913 7.071850 7.177801 32 H 3.212508 7.085051 6.351974 4.852206 5.145367 33 H 3.226955 3.817409 4.748056 4.148404 2.813375 34 H 6.052301 2.175028 2.861799 3.798642 4.246079 35 H 4.530892 2.176004 2.830499 2.974475 3.282328 36 H 5.558531 1.096130 2.188064 3.305209 3.116711 37 H 5.210915 2.211889 1.099326 2.191979 3.345169 38 H 2.994066 2.698043 2.146532 1.103875 2.152784 39 H 2.986830 2.980164 2.827703 2.177609 1.096695 40 H 4.420568 8.828431 8.862677 7.415611 6.911793 41 H 4.000529 7.961445 8.277813 6.967260 6.194506 42 H 6.095045 2.694010 1.949385 3.237383 3.724401 43 H 2.720491 4.273421 3.266885 1.908139 2.678196 44 H 10.469115 8.876091 9.547425 9.747486 10.123309 45 H 8.855293 6.281504 6.744966 7.275469 7.910700 46 H 6.018348 5.047900 6.406883 6.310167 5.472583 47 H 10.505674 7.075984 8.090312 8.940422 9.079126 11 12 13 14 15 11 N 0.000000 12 N 2.323269 0.000000 13 N 4.166885 2.410689 0.000000 14 N 3.070291 3.718590 3.589997 0.000000 15 N 4.625218 4.038856 2.457075 2.261778 0.000000 16 O 8.826189 7.563430 5.183087 6.573758 4.356132 17 O 6.889559 5.217845 2.825214 5.410637 3.269018 18 O 12.173112 12.276667 11.480693 10.581125 10.357218 19 O 11.360030 11.029274 9.893041 9.656686 8.956595 20 O 7.869177 8.408471 7.413029 5.132241 5.189000 21 O 11.875408 11.905285 10.506734 9.361988 8.708046 22 O 13.081815 12.988366 11.751595 11.003218 10.379200 23 O 7.042744 7.206470 6.272670 4.866037 4.681682 24 O 10.327808 9.971000 8.456639 8.044202 7.054581 25 O 6.843834 6.318404 4.417262 4.066405 2.325297 26 O 8.303923 8.136203 6.540994 5.535807 4.535679 27 O 10.657125 10.770761 9.742200 8.621840 8.277856 28 O 9.487424 9.696051 8.494673 6.974773 6.588307 29 P 11.881563 11.818600 10.745098 10.004614 9.508155 30 P 7.924077 8.103354 6.918005 5.344760 4.960112 31 P 10.497616 10.465116 9.142809 8.133661 7.491621 32 H 4.379831 2.057626 2.059959 5.117723 4.484802 33 H 5.201351 5.513016 4.506573 2.131970 2.143029 34 H 9.062228 8.384085 6.489087 6.597335 5.067393 35 H 7.331274 6.743962 5.069180 5.018768 3.681846 36 H 8.859165 8.195650 6.101305 6.086634 4.318902 37 H 8.689369 7.423541 5.169744 6.585506 4.501667 38 H 6.322217 5.100465 3.029965 4.519901 2.607080 39 H 6.419848 5.486787 3.401138 4.141663 2.098161 40 H 1.008896 2.505630 4.712258 4.069908 5.510588 41 H 1.008476 3.234670 4.770634 2.792605 4.728960 42 H 9.716448 8.506993 6.133354 7.351184 5.182339 43 H 6.065934 4.277949 1.920783 4.930313 3.002331 44 H 11.555569 11.657906 10.991411 10.160461 10.014985 45 H 10.943264 10.510134 9.215335 9.100197 8.233335 46 H 7.195655 7.949844 7.219527 4.610169 5.068917 47 H 12.598671 12.583986 11.200591 10.184571 9.513435 16 17 18 19 20 16 O 0.000000 17 O 2.701663 0.000000 18 O 10.965015 11.157000 0.000000 19 O 8.933091 9.164556 2.505385 0.000000 20 O 6.911802 7.452573 7.186786 6.745904 0.000000 21 O 8.377037 9.558269 4.570061 4.172449 4.759622 22 O 10.062008 10.859500 2.595381 2.658022 6.964720 23 O 6.555145 6.419855 5.838186 5.005736 2.624846 24 O 6.598574 7.389072 4.566937 2.872399 4.694197 25 O 3.042703 3.605384 9.573074 8.052185 4.193183 26 O 4.821080 5.737068 7.081628 5.805192 2.498562 27 O 8.842794 9.297807 2.561682 2.548727 4.772676 28 O 7.270972 8.024852 5.083285 4.580747 2.461772 29 P 9.659101 10.112009 1.588710 1.598234 6.387927 30 P 6.228000 6.680822 6.146762 5.332933 1.600578 31 P 7.548501 8.368811 4.069621 3.255180 4.023680 32 H 6.833527 4.196055 12.691549 11.099294 9.288955 33 H 5.423022 5.187421 9.907238 8.908543 3.605929 34 H 3.978685 5.005045 7.051639 5.153080 4.497866 35 H 4.195153 4.278278 7.150633 5.461961 3.953020 36 H 2.553270 4.425593 9.306499 7.602479 4.704470 37 H 2.086784 2.883672 9.197957 7.037577 6.390036 38 H 3.319353 2.075383 9.178820 7.324799 5.784476 39 H 2.814700 2.617846 11.410965 9.755133 6.092274 40 H 9.604384 7.507998 12.714333 11.927607 8.784698 41 H 9.056435 7.348009 11.857960 11.213162 7.331338 42 H 0.969659 3.615433 10.928011 8.866766 7.094675 43 H 3.625645 0.985893 11.393511 9.499887 7.634350 44 H 10.881045 10.838574 0.972937 2.546649 7.193043 45 H 7.975640 8.319274 3.345681 0.986244 6.247098 46 H 7.396807 7.627255 7.410893 7.122205 0.972139 47 H 9.059175 10.204437 4.088820 3.840007 5.676823 21 22 23 24 25 21 O 0.000000 22 O 2.849943 0.000000 23 O 4.889506 6.160847 0.000000 24 O 2.646187 3.527449 3.600810 0.000000 25 O 7.070724 9.057466 4.239867 5.641500 0.000000 26 O 4.271618 6.375705 2.632843 3.203235 2.825941 27 O 2.559515 2.559824 3.767111 2.562056 7.245847 28 O 2.466656 4.519550 2.638021 2.628647 5.272323 29 P 3.260977 1.480962 5.153713 3.119973 8.461514 30 P 4.021730 5.912041 1.474247 3.262470 3.871213 31 P 1.587142 3.087552 3.470634 1.487520 6.098622 32 H 12.240814 13.199849 7.884904 10.040919 6.458781 33 H 7.861858 9.873760 4.104258 6.818593 2.500527 34 H 4.634188 6.133301 3.646102 2.631121 3.387968 35 H 5.502015 6.861959 2.514823 3.442426 2.708661 36 H 6.171429 8.259946 4.930156 4.898019 2.051927 37 H 7.186757 8.441525 5.368083 5.009330 3.310999 38 H 7.847645 9.056086 4.405211 5.641748 2.760738 39 H 9.104332 10.984023 5.987178 7.498491 2.071381 40 H 12.684753 13.752612 7.813754 11.070456 7.760690 41 H 11.501611 12.786435 6.718039 10.146611 6.795408 42 H 8.088437 9.807239 6.872488 6.444666 3.559734 43 H 10.060179 11.305642 6.503416 7.877729 3.974598 44 H 5.168351 3.424881 5.570026 4.761218 9.438333 45 H 3.839290 2.969619 4.536649 2.042956 7.212309 46 H 5.507541 7.505350 2.634955 5.338647 4.516417 47 H 0.988841 2.013715 5.562103 2.974623 7.917165 26 27 28 29 30 26 O 0.000000 27 O 4.613756 0.000000 28 O 2.533066 2.535629 0.000000 29 P 5.897070 1.654269 4.064980 0.000000 30 P 1.588806 3.714759 1.659089 5.219599 0.000000 31 P 3.341321 1.641060 1.596166 2.755677 2.892891 32 H 8.457463 11.228851 10.261820 12.095466 8.724482 33 H 3.876281 7.640217 5.585764 9.097088 3.998891 34 H 2.059755 4.912480 3.724504 5.704772 3.208811 35 H 2.085376 5.072627 3.840607 6.081336 2.677198 36 H 2.609290 6.942925 5.030323 7.966389 4.159756 37 H 4.066770 7.297549 6.192959 7.933125 5.290086 38 H 4.140755 7.329661 6.180148 8.206018 4.831382 39 H 4.883937 9.190118 7.322340 10.334666 5.861063 40 H 9.196743 11.341823 10.317022 12.503053 8.781567 41 H 8.051100 10.303882 9.069899 11.604251 7.543912 42 H 4.883453 8.797701 7.245736 9.542777 6.390774 43 H 6.166762 9.598421 8.363371 10.455384 6.926182 44 H 7.113964 2.851162 5.274671 2.164802 6.107778 45 H 5.024986 2.606081 4.127621 2.137083 4.759932 46 H 3.232362 5.154339 3.126243 6.789014 2.136876 47 H 5.137123 2.607472 3.304558 2.786851 4.857804 31 32 33 34 35 31 P 0.000000 32 H 10.800586 0.000000 33 H 6.835588 6.437564 0.000000 34 H 3.635217 8.224306 5.235403 0.000000 35 H 4.178313 6.800665 4.016992 1.782806 0.000000 36 H 5.507607 8.048678 4.349630 2.504458 3.067883 37 H 6.169623 6.710224 5.603068 2.578810 2.854523 38 H 6.533163 4.686923 4.169858 3.552365 2.377285 39 H 8.097916 5.321009 3.317293 5.059353 4.309027 40 H 11.270179 4.485981 6.198804 9.863891 8.115345 41 H 10.176291 5.267716 4.872206 9.017823 7.296461 42 H 7.411707 7.779386 6.021703 3.902698 4.519091 43 H 8.790191 3.221965 5.093793 5.622649 4.621802 44 H 4.398117 12.095278 9.670764 7.068577 6.950548 45 H 2.794141 10.501277 8.248910 4.206573 4.648416 46 H 4.664522 9.014335 3.392378 5.156509 4.311456 47 H 2.123397 12.864634 8.760831 5.248853 6.164953 36 37 38 39 40 36 H 0.000000 37 H 2.786044 0.000000 38 H 3.760008 2.410920 0.000000 39 H 3.476693 3.880847 3.046716 0.000000 40 H 9.757320 9.408981 7.014960 7.263228 0.000000 41 H 8.810603 8.911504 6.591833 6.600407 1.744484 42 H 2.454710 2.309570 4.054484 3.651209 10.512237 43 H 5.135678 3.717576 2.274753 2.834741 6.628510 44 H 9.351423 9.068708 8.840336 11.193253 12.044600 45 H 6.673198 6.094181 6.527004 8.903089 11.553379 46 H 5.369739 6.875824 5.934716 6.252115 8.093040 47 H 6.967154 7.744777 8.483163 9.925356 13.373934 41 42 43 44 45 41 H 0.000000 42 H 9.904136 0.000000 43 H 6.602051 4.562597 0.000000 44 H 11.268923 10.924833 11.002879 0.000000 45 H 10.826280 7.888664 8.710024 3.400792 0.000000 46 H 6.587782 7.684424 7.684723 7.315518 6.697600 47 H 12.244216 8.740278 10.714812 4.809723 3.667680 46 47 46 H 0.000000 47 H 6.376788 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.832918 -1.006503 -1.957050 2 6 0 3.322718 -0.654828 1.591864 3 6 0 -0.185259 1.611200 0.088837 4 6 0 4.654571 -1.719480 0.330157 5 6 0 5.508305 -2.620350 -0.340885 6 6 0 4.478681 -0.471510 -0.275112 7 6 0 0.991925 2.499147 0.464235 8 6 0 1.730628 3.089659 -0.755105 9 6 0 2.786268 2.006039 -1.027333 10 6 0 3.157322 1.600148 0.419783 11 7 0 5.779815 -3.853068 0.144101 12 7 0 6.089044 -2.235455 -1.494582 13 7 0 5.048511 -0.062067 -1.423200 14 7 0 3.920967 -1.818558 1.497667 15 7 0 3.604255 0.208705 0.546071 16 8 0 2.410800 4.285328 -0.419690 17 8 0 3.841883 2.463182 -1.809210 18 8 0 -6.185934 -2.422211 -1.575829 19 8 0 -4.767552 -0.593039 -2.534619 20 8 0 -0.878270 -0.757741 2.974790 21 8 0 -5.039198 0.891066 1.355493 22 8 0 -6.686035 0.001429 -0.793611 23 8 0 -0.803098 -1.365487 0.422377 24 8 0 -3.305115 0.995843 -0.640574 25 8 0 1.978378 1.740690 1.191481 26 8 0 -0.773354 1.109991 1.318474 27 8 0 -4.533834 -1.177376 -0.064814 28 8 0 -2.877679 -0.266274 1.625291 29 15 0 -5.657920 -0.957805 -1.258475 30 15 0 -1.233219 -0.404711 1.454517 31 15 0 -3.887143 0.224895 0.490619 32 1 0 6.325050 -0.741892 -2.890073 33 1 0 2.655587 -0.349807 2.384730 34 1 0 -0.962025 2.174933 -0.434492 35 1 0 0.127963 0.767422 -0.530598 36 1 0 0.640290 3.295117 1.130783 37 1 0 1.068888 3.231804 -1.621368 38 1 0 2.270523 1.145906 -1.488549 39 1 0 3.943848 2.263691 0.799031 40 1 0 6.306158 -4.493639 -0.430793 41 1 0 5.265037 -4.201638 0.938159 42 1 0 1.748622 4.977924 -0.271131 43 1 0 4.435325 1.685577 -1.932268 44 1 0 -5.532675 -2.971691 -2.042660 45 1 0 -4.124167 0.113711 -2.291229 46 1 0 -0.426623 -1.617505 3.018093 47 1 0 -5.882115 0.863147 0.839240 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2099412 0.0551575 0.0511878 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4042.8966858587 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67143185 A.U. after 12 cycles Convg = 0.3514D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000798232 RMS 0.000127848 Step number 56 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.82D+00 RLast= 2.00D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00007 0.00214 0.00387 0.00460 0.00561 Eigenvalues --- 0.00713 0.00854 0.01233 0.01371 0.01819 Eigenvalues --- 0.01969 0.02083 0.02147 0.02208 0.02251 Eigenvalues --- 0.02392 0.02587 0.02792 0.02879 0.03020 Eigenvalues --- 0.03182 0.03403 0.03611 0.03873 0.04275 Eigenvalues --- 0.04592 0.04941 0.05171 0.05266 0.05319 Eigenvalues --- 0.05442 0.05549 0.05654 0.05834 0.06087 Eigenvalues --- 0.06132 0.06268 0.06430 0.07146 0.07470 Eigenvalues --- 0.07780 0.09459 0.10374 0.11929 0.12869 Eigenvalues --- 0.13323 0.13754 0.14207 0.14525 0.14948 Eigenvalues --- 0.15299 0.15438 0.15665 0.15855 0.15998 Eigenvalues --- 0.16002 0.16011 0.16073 0.16118 0.16246 Eigenvalues --- 0.16516 0.16644 0.17032 0.17426 0.17719 Eigenvalues --- 0.18728 0.19298 0.20018 0.20338 0.21136 Eigenvalues --- 0.21837 0.22232 0.22610 0.23642 0.23729 Eigenvalues --- 0.23826 0.24240 0.24719 0.24995 0.25047 Eigenvalues --- 0.25376 0.26155 0.26229 0.28102 0.28436 Eigenvalues --- 0.29708 0.30998 0.33885 0.33934 0.34075 Eigenvalues --- 0.34276 0.34430 0.34556 0.35640 0.37899 Eigenvalues --- 0.38848 0.39798 0.40156 0.41412 0.43122 Eigenvalues --- 0.43707 0.44037 0.44289 0.45757 0.47712 Eigenvalues --- 0.50113 0.51112 0.51171 0.51651 0.51897 Eigenvalues --- 0.52790 0.53503 0.54605 0.55508 0.56567 Eigenvalues --- 0.59839 0.61323 0.62251 0.64599 0.69267 Eigenvalues --- 0.73871 0.76385 0.76903 0.78412 0.82158 Eigenvalues --- 0.91802 0.93279 0.95756 0.98460 0.98618 Eigenvalues --- 0.99356 0.99740 0.99949 1.01246 1.08875 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: -0.535 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.63659 0.94454 -0.10319 -0.23478 0.01813 DIIS coeff's: -0.05096 -0.21034 Cosine: 0.831 > 0.500 Length: 0.839 GDIIS step was calculated using 7 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.04955629 RMS(Int)= 0.00023516 Iteration 2 RMS(Cart)= 0.00096290 RMS(Int)= 0.00000691 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000691 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52814 0.00001 0.00000 0.00005 0.00005 2.52819 R2 2.52987 0.00005 -0.00001 0.00001 -0.00000 2.52987 R3 2.05515 -0.00000 -0.00001 0.00004 0.00003 2.05518 R4 2.47910 0.00006 -0.00017 0.00012 -0.00005 2.47906 R5 2.61755 -0.00003 0.00002 -0.00013 -0.00010 2.61745 R6 2.04120 0.00003 -0.00001 0.00011 0.00010 2.04130 R7 2.87533 0.00022 -0.00020 0.00030 0.00010 2.87542 R8 2.74438 -0.00014 -0.00005 -0.00104 -0.00108 2.74330 R9 2.06580 0.00002 -0.00007 0.00006 -0.00001 2.06579 R10 2.06471 -0.00003 0.00003 -0.00005 -0.00002 2.06469 R11 2.66627 -0.00001 -0.00006 0.00005 -0.00001 2.66627 R12 2.64205 0.00007 -0.00001 0.00015 0.00014 2.64218 R13 2.61239 -0.00006 0.00009 0.00002 0.00011 2.61249 R14 2.55534 0.00007 -0.00002 0.00010 0.00008 2.55542 R15 2.54687 -0.00009 0.00006 -0.00007 -0.00001 2.54686 R16 2.54269 0.00012 -0.00021 -0.00004 -0.00025 2.54243 R17 2.60594 0.00006 -0.00006 -0.00027 -0.00033 2.60561 R18 2.91605 0.00017 -0.00085 -0.00014 -0.00099 2.91506 R19 2.72359 0.00000 -0.00015 -0.00049 -0.00063 2.72296 R20 2.07139 0.00004 -0.00005 0.00006 0.00002 2.07140 R21 2.90472 -0.00017 0.00067 0.00042 0.00109 2.90581 R22 2.67566 -0.00015 0.00021 -0.00018 0.00003 2.67568 R23 2.07742 0.00000 0.00008 0.00006 0.00013 2.07756 R24 2.92546 -0.00004 0.00037 -0.00003 0.00033 2.92579 R25 2.62844 -0.00005 0.00027 -0.00000 0.00027 2.62871 R26 2.08602 -0.00012 0.00014 -0.00010 0.00004 2.08606 R27 2.77205 0.00013 -0.00020 -0.00003 -0.00023 2.77182 R28 2.67593 -0.00005 0.00004 -0.00009 -0.00006 2.67587 R29 2.07245 -0.00001 -0.00004 -0.00004 -0.00008 2.07238 R30 1.90654 0.00004 -0.00004 0.00005 0.00000 1.90654 R31 1.90574 0.00005 -0.00004 0.00005 0.00000 1.90575 R32 1.83239 -0.00001 0.00003 0.00000 0.00003 1.83242 R33 1.86307 -0.00016 0.00003 -0.00032 -0.00028 1.86278 R34 3.00223 -0.00008 0.00015 -0.00015 -0.00000 3.00222 R35 1.83858 -0.00001 0.00002 -0.00004 -0.00002 1.83857 R36 3.02022 0.00025 -0.00009 0.00011 0.00001 3.02024 R37 1.86373 0.00055 -0.00066 0.00049 -0.00016 1.86357 R38 3.02465 0.00014 -0.00011 0.00040 0.00029 3.02495 R39 1.83708 -0.00003 0.00008 0.00002 0.00010 1.83717 R40 2.99926 -0.00015 0.00032 -0.00035 -0.00002 2.99924 R41 1.86864 -0.00001 -0.00013 0.00006 -0.00007 1.86857 R42 2.79861 0.00003 -0.00009 0.00008 -0.00001 2.79860 R43 2.78592 -0.00006 0.00002 -0.00012 -0.00010 2.78583 R44 2.81101 0.00025 -0.00041 0.00008 -0.00034 2.81067 R45 3.00241 0.00012 -0.00033 -0.00070 -0.00103 3.00138 R46 3.12612 -0.00011 0.00014 -0.00046 -0.00032 3.12580 R47 3.10115 -0.00080 0.00072 0.00072 0.00144 3.10259 R48 3.13522 0.00004 0.00001 0.00094 0.00094 3.13617 R49 3.01632 0.00077 -0.00044 0.00067 0.00023 3.01654 A1 2.24257 0.00003 -0.00006 -0.00005 -0.00010 2.24246 A2 2.01911 -0.00003 0.00008 -0.00007 0.00001 2.01912 A3 2.02151 0.00000 -0.00002 0.00012 0.00010 2.02160 A4 1.98900 0.00001 0.00010 -0.00010 0.00001 1.98901 A5 2.19549 -0.00003 0.00013 0.00019 0.00031 2.19580 A6 2.09865 0.00003 -0.00021 -0.00010 -0.00032 2.09833 A7 1.88158 0.00001 0.00079 0.00108 0.00187 1.88345 A8 1.94648 -0.00008 0.00066 -0.00027 0.00039 1.94687 A9 1.94847 0.00016 -0.00095 0.00065 -0.00030 1.94817 A10 1.87085 0.00010 -0.00111 -0.00125 -0.00236 1.86849 A11 1.90667 -0.00014 0.00049 0.00022 0.00071 1.90737 A12 1.90767 -0.00006 0.00012 -0.00047 -0.00035 1.90732 A13 2.02656 0.00002 0.00002 -0.00023 -0.00021 2.02635 A14 2.31448 -0.00003 -0.00004 0.00027 0.00024 2.31472 A15 1.94210 0.00001 0.00002 -0.00005 -0.00003 1.94207 A16 2.13291 0.00002 -0.00002 0.00011 0.00009 2.13300 A17 2.07774 0.00003 -0.00007 0.00005 -0.00002 2.07772 A18 2.07241 -0.00005 0.00009 -0.00016 -0.00007 2.07234 A19 2.19905 -0.00005 0.00005 0.00024 0.00028 2.19933 A20 1.83617 -0.00002 -0.00001 -0.00004 -0.00005 1.83612 A21 2.24791 0.00007 -0.00003 -0.00020 -0.00023 2.24768 A22 1.98093 -0.00008 -0.00003 -0.00044 -0.00046 1.98047 A23 1.92508 0.00009 -0.00024 -0.00001 -0.00025 1.92483 A24 1.90245 -0.00001 0.00013 0.00036 0.00048 1.90294 A25 1.84674 -0.00005 0.00019 -0.00019 -0.00002 1.84672 A26 1.93498 0.00008 0.00027 0.00078 0.00104 1.93603 A27 1.87011 -0.00003 -0.00034 -0.00052 -0.00086 1.86926 A28 1.77106 -0.00004 0.00027 -0.00040 -0.00015 1.77092 A29 1.94543 0.00002 0.00035 0.00032 0.00067 1.94610 A30 1.96490 0.00002 -0.00057 0.00039 -0.00018 1.96472 A31 1.88322 -0.00000 0.00010 -0.00022 -0.00011 1.88311 A32 1.94443 0.00002 -0.00028 -0.00022 -0.00048 1.94394 A33 1.94620 -0.00002 0.00016 0.00006 0.00021 1.94641 A34 1.75574 0.00007 0.00015 0.00033 0.00044 1.75618 A35 1.97042 -0.00006 0.00033 0.00010 0.00044 1.97086 A36 1.87805 -0.00000 0.00022 -0.00005 0.00017 1.87822 A37 2.01499 -0.00003 -0.00049 -0.00010 -0.00057 2.01442 A38 1.87366 0.00000 0.00023 0.00013 0.00036 1.87402 A39 1.95607 0.00002 -0.00034 -0.00035 -0.00069 1.95538 A40 1.98472 0.00000 0.00041 -0.00043 -0.00001 1.98471 A41 1.85860 -0.00003 0.00048 0.00025 0.00070 1.85930 A42 1.91401 0.00002 -0.00030 0.00067 0.00037 1.91439 A43 1.87642 -0.00001 0.00012 -0.00009 0.00004 1.87646 A44 1.90248 0.00001 -0.00051 0.00020 -0.00032 1.90216 A45 1.92686 -0.00001 -0.00017 -0.00065 -0.00081 1.92605 A46 2.07052 -0.00001 -0.00002 -0.00029 -0.00031 2.07021 A47 2.08863 0.00002 -0.00004 -0.00025 -0.00030 2.08833 A48 2.08923 -0.00002 0.00001 -0.00038 -0.00038 2.08885 A49 2.06662 0.00000 0.00004 0.00009 0.00013 2.06676 A50 1.95381 -0.00003 0.00003 -0.00011 -0.00008 1.95373 A51 1.81219 0.00000 -0.00007 0.00000 -0.00007 1.81212 A52 1.84519 0.00000 -0.00003 0.00019 0.00015 1.84534 A53 2.20735 -0.00007 -0.00020 0.00021 -0.00001 2.20733 A54 2.22663 0.00007 0.00058 -0.00039 0.00017 2.22680 A55 1.88748 0.00005 -0.00032 0.00024 -0.00008 1.88740 A56 1.84187 -0.00012 -0.00005 -0.00042 -0.00047 1.84140 A57 1.97498 0.00004 -0.00004 -0.00028 -0.00032 1.97466 A58 1.90702 0.00041 -0.00096 0.00044 -0.00052 1.90651 A59 1.91815 -0.00012 0.00008 0.00032 0.00039 1.91854 A60 1.89907 -0.00002 0.00031 -0.00043 -0.00012 1.89894 A61 1.92525 0.00002 0.00013 0.00028 0.00035 1.92560 A62 2.11617 -0.00032 0.00064 -0.00019 0.00045 2.11661 A63 1.98076 -0.00055 0.00060 -0.00047 0.00013 1.98089 A64 2.18874 0.00026 -0.00128 -0.00151 -0.00279 2.18595 A65 1.80907 -0.00002 0.00016 -0.00029 -0.00013 1.80894 A66 2.01419 0.00014 -0.00061 0.00015 -0.00046 2.01373 A67 1.82103 -0.00006 0.00023 -0.00010 0.00012 1.82115 A68 2.08237 -0.00012 0.00021 0.00011 0.00032 2.08269 A69 1.80071 0.00016 -0.00058 0.00052 -0.00006 1.80065 A70 1.90838 -0.00009 0.00060 -0.00037 0.00023 1.90860 A71 2.04490 0.00009 -0.00078 -0.00105 -0.00182 2.04308 A72 1.80022 -0.00007 -0.00008 0.00023 0.00016 1.80038 A73 1.71171 -0.00018 0.00146 0.00253 0.00400 1.71571 A74 2.06794 -0.00006 0.00107 0.00174 0.00281 2.07075 A75 1.99943 0.00004 -0.00056 -0.00067 -0.00122 1.99821 A76 1.78867 0.00017 -0.00110 -0.00282 -0.00392 1.78475 A77 2.07244 0.00005 0.00028 -0.00048 -0.00020 2.07224 A78 1.83076 -0.00029 0.00059 -0.00073 -0.00013 1.83063 A79 1.77302 -0.00023 0.00042 0.00127 0.00168 1.77470 A80 1.91736 0.00002 -0.00056 0.00033 -0.00023 1.91713 A81 2.04049 0.00005 0.00030 0.00051 0.00080 2.04130 A82 1.79967 0.00042 -0.00113 -0.00110 -0.00223 1.79744 D1 -0.00372 0.00001 -0.00026 0.00009 -0.00016 -0.00388 D2 3.14060 -0.00001 0.00011 -0.00021 -0.00010 3.14050 D3 0.00102 -0.00002 0.00023 -0.00029 -0.00006 0.00096 D4 3.13989 -0.00000 -0.00014 0.00002 -0.00012 3.13976 D5 0.01175 -0.00001 -0.00038 0.00018 -0.00020 0.01155 D6 -3.13951 -0.00002 0.00106 -0.00140 -0.00034 -3.13985 D7 -0.01566 0.00003 0.00042 -0.00012 0.00029 -0.01536 D8 -3.06660 0.00007 -0.00305 -0.00018 -0.00322 -3.06982 D9 3.13501 0.00005 -0.00092 0.00136 0.00043 3.13544 D10 0.08406 0.00008 -0.00439 0.00130 -0.00308 0.08098 D11 3.12712 -0.00014 0.00074 -0.01187 -0.01114 3.11598 D12 1.05841 -0.00008 0.00068 -0.01132 -0.01064 1.04777 D13 -0.99026 -0.00009 0.00117 -0.01090 -0.00974 -1.00000 D14 -1.10683 -0.00005 0.00025 -0.01288 -0.01264 -1.11947 D15 3.10765 0.00000 0.00019 -0.01234 -0.01214 3.09551 D16 1.05898 -0.00000 0.00067 -0.01192 -0.01124 1.04774 D17 1.03290 -0.00007 0.00020 -0.01323 -0.01303 1.01987 D18 -1.03580 -0.00002 0.00014 -0.01268 -0.01253 -1.04833 D19 -3.08448 -0.00003 0.00063 -0.01226 -0.01163 -3.09611 D20 -2.40056 -0.00005 0.02744 0.02587 0.05330 -2.34727 D21 1.78503 -0.00001 0.02683 0.02629 0.05313 1.83815 D22 -0.28015 0.00007 0.02704 0.02744 0.05448 -0.22566 D23 3.12541 -0.00001 0.00007 0.00002 0.00010 3.12550 D24 0.00045 -0.00002 0.00043 0.00011 0.00054 0.00099 D25 -0.02636 0.00001 -0.00001 -0.00081 -0.00082 -0.02718 D26 3.13186 -0.00000 0.00035 -0.00072 -0.00038 3.13148 D27 -0.00338 0.00001 -0.00048 -0.00035 -0.00083 -0.00421 D28 3.12780 0.00005 -0.00002 -0.00055 -0.00057 3.12724 D29 -3.13693 -0.00000 -0.00041 0.00030 -0.00011 -3.13705 D30 -0.00575 0.00004 0.00004 0.00011 0.00015 -0.00560 D31 -3.13519 -0.00003 0.00028 0.00063 0.00090 -3.13428 D32 -0.00340 -0.00002 0.00020 -0.00018 0.00002 -0.00338 D33 3.01464 -0.00002 0.00011 -0.00205 -0.00194 3.01271 D34 0.15409 0.00002 0.00033 0.00166 0.00199 0.15609 D35 -0.14353 -0.00001 -0.00025 -0.00213 -0.00238 -0.14591 D36 -3.00408 0.00004 -0.00003 0.00158 0.00155 -3.00253 D37 0.00269 0.00001 -0.00011 0.00001 -0.00010 0.00259 D38 -3.12285 -0.00000 0.00024 0.00009 0.00033 -3.12252 D39 0.00267 0.00001 0.00017 0.00042 0.00059 0.00326 D40 -3.12603 -0.00004 -0.00040 0.00066 0.00025 -3.12578 D41 0.01206 -0.00004 -0.00026 0.00000 -0.00025 0.01180 D42 3.06167 -0.00009 0.00319 0.00010 0.00330 3.06497 D43 -3.14034 0.00000 0.00022 -0.00019 0.00003 -3.14031 D44 -0.09073 -0.00005 0.00367 -0.00010 0.00358 -0.08715 D45 -1.56736 -0.00003 0.00091 0.00271 0.00362 -1.56374 D46 2.71508 -0.00001 0.00051 0.00304 0.00356 2.71864 D47 0.51298 -0.00001 0.00048 0.00240 0.00288 0.51586 D48 0.54594 0.00000 0.00072 0.00230 0.00302 0.54896 D49 -1.45480 0.00002 0.00033 0.00263 0.00296 -1.45184 D50 2.62628 0.00002 0.00029 0.00199 0.00228 2.62856 D51 2.56779 -0.00002 0.00056 0.00197 0.00252 2.57031 D52 0.56704 0.00000 0.00016 0.00230 0.00246 0.56950 D53 -1.63506 -0.00000 0.00012 0.00166 0.00178 -1.63328 D54 1.95703 -0.00007 -0.00257 -0.00493 -0.00751 1.94953 D55 -0.19205 0.00001 -0.00252 -0.00427 -0.00679 -0.19884 D56 -2.25758 -0.00005 -0.00276 -0.00481 -0.00757 -2.26515 D57 -0.66030 -0.00003 0.00120 0.00016 0.00138 -0.65893 D58 -2.81777 -0.00002 0.00153 0.00002 0.00156 -2.81622 D59 1.29780 -0.00000 0.00158 0.00043 0.00202 1.29982 D60 1.38619 -0.00003 0.00176 0.00025 0.00201 1.38820 D61 -0.77129 -0.00001 0.00209 0.00011 0.00219 -0.76909 D62 -2.93889 -0.00000 0.00214 0.00051 0.00265 -2.93624 D63 -2.75519 -0.00005 0.00185 0.00004 0.00189 -2.75330 D64 1.37052 -0.00003 0.00217 -0.00010 0.00208 1.37259 D65 -0.79709 -0.00002 0.00222 0.00031 0.00253 -0.79456 D66 -1.23838 -0.00007 0.00530 0.00066 0.00595 -1.23242 D67 3.11469 -0.00003 0.00476 0.00110 0.00586 3.12055 D68 0.97397 -0.00004 0.00493 0.00147 0.00641 0.98038 D69 2.63921 0.00003 -0.00210 -0.00284 -0.00494 2.63427 D70 0.57597 0.00006 -0.00280 -0.00265 -0.00544 0.57052 D71 -1.50904 0.00007 -0.00271 -0.00238 -0.00509 -1.51413 D72 -1.51764 -0.00001 -0.00185 -0.00255 -0.00440 -1.52205 D73 2.70230 0.00002 -0.00254 -0.00235 -0.00490 2.69739 D74 0.61729 0.00003 -0.00246 -0.00209 -0.00455 0.61274 D75 0.67774 0.00000 -0.00247 -0.00297 -0.00544 0.67230 D76 -1.38551 0.00003 -0.00316 -0.00277 -0.00594 -1.39145 D77 2.81267 0.00004 -0.00308 -0.00251 -0.00558 2.80709 D78 -3.11922 -0.00001 0.00576 0.00012 0.00587 -3.11334 D79 1.15744 -0.00003 0.00567 -0.00031 0.00537 1.16281 D80 -0.99505 -0.00003 0.00603 -0.00012 0.00591 -0.98914 D81 -2.48114 0.00008 -0.00161 0.00308 0.00148 -2.47965 D82 0.77062 0.00013 -0.00577 0.00298 -0.00278 0.76784 D83 -0.42817 0.00004 -0.00070 0.00308 0.00237 -0.42580 D84 2.82359 0.00009 -0.00486 0.00297 -0.00190 2.82169 D85 1.66076 0.00004 -0.00112 0.00236 0.00124 1.66201 D86 -1.37066 0.00009 -0.00528 0.00226 -0.00302 -1.37368 D87 -0.24584 -0.00001 0.00320 0.00432 0.00752 -0.23832 D88 -2.37906 0.00001 0.00239 0.00474 0.00713 -2.37194 D89 1.83079 0.00000 0.00303 0.00492 0.00794 1.83873 D90 0.63158 -0.00003 0.00716 -0.00259 0.00457 0.63615 D91 2.94074 -0.00010 0.00711 -0.00258 0.00454 2.94527 D92 -1.24825 -0.00018 0.00766 -0.00302 0.00464 -1.24360 D93 -2.75253 0.00017 -0.00210 0.00267 0.00057 -2.75196 D94 1.26189 0.00008 -0.00156 0.00264 0.00109 1.26297 D95 -0.85752 0.00015 -0.00200 0.00264 0.00064 -0.85688 D96 -0.03185 -0.00025 -0.01314 -0.03309 -0.04623 -0.07808 D97 -2.33726 -0.00018 -0.01394 -0.03486 -0.04880 -2.38606 D98 2.11488 -0.00029 -0.01318 -0.03266 -0.04584 2.06904 D99 1.32260 -0.00004 -0.00161 -0.00196 -0.00358 1.31902 D100 -0.82667 0.00014 -0.00155 -0.00147 -0.00302 -0.82969 D101 -2.69607 -0.00015 -0.00065 -0.00050 -0.00115 -2.69722 D102 2.51131 -0.00008 -0.01042 -0.02611 -0.03652 2.47478 D103 0.21954 -0.00009 -0.01012 -0.02624 -0.03636 0.18318 D104 -2.00032 -0.00024 -0.00919 -0.02415 -0.03334 -2.03366 D105 -3.09283 -0.00005 0.00174 -0.00306 -0.00132 -3.09416 D106 1.30435 -0.00006 0.00170 -0.00290 -0.00120 1.30314 D107 -0.92886 0.00003 0.00147 -0.00315 -0.00167 -0.93053 D108 1.27520 0.00010 -0.00032 0.00066 0.00034 1.27554 D109 -0.97086 0.00022 -0.00071 0.00153 0.00083 -0.97003 D110 3.12495 -0.00010 -0.00006 0.00142 0.00135 3.12631 D111 3.02985 0.00009 -0.00328 -0.01815 -0.02144 3.00841 D112 -1.07384 0.00010 -0.00353 -0.01808 -0.02161 -1.09546 D113 1.18913 0.00018 -0.00340 -0.01847 -0.02185 1.16728 D114 -2.62487 -0.00009 0.00574 0.01962 0.02535 -2.59952 D115 -0.34048 -0.00019 0.00666 0.02042 0.02709 -0.31340 D116 1.76476 0.00017 0.00530 0.02032 0.02562 1.79039 Item Value Threshold Converged? Maximum Force 0.000798 0.002500 YES RMS Force 0.000128 0.001667 YES Maximum Displacement 0.217861 0.010000 NO RMS Displacement 0.049745 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360994 0.000000 3 C 6.859543 4.425711 0.000000 4 C 2.669996 2.121104 5.863520 0.000000 5 C 2.307025 3.517895 7.088312 1.410928 0.000000 6 C 2.224483 2.203453 5.107474 1.398184 2.383589 7 C 6.444387 4.076000 1.521608 5.582818 6.867994 8 C 5.919190 4.695321 2.562167 5.729816 6.856432 9 C 4.382367 3.771639 3.195790 4.382071 5.409661 10 C 4.427052 2.546605 3.354842 3.642693 4.890466 11 N 3.538527 4.285375 8.069837 2.419386 1.352269 12 N 1.337861 4.435729 7.510278 2.377710 1.347739 13 N 1.338749 3.524004 5.686952 2.444801 2.815666 14 N 4.031282 1.311862 5.516282 1.382473 2.558069 15 N 3.564625 1.385094 4.056528 2.206164 3.523360 16 O 6.490976 5.412552 3.762054 6.457003 7.572353 17 O 4.006743 4.644818 4.530716 4.771070 5.551045 18 O 12.038924 10.096820 7.441883 10.928491 11.643790 19 O 10.583681 9.025824 5.741182 9.841872 10.618794 20 O 8.215679 4.289100 3.785742 6.074167 7.300757 21 O 11.457106 8.415448 5.066199 9.992983 11.139389 22 O 12.560687 10.231882 6.765199 11.436175 12.380910 23 O 6.942261 4.233180 3.057819 5.339418 6.346044 24 O 9.404364 7.126139 3.271164 8.397388 9.455205 25 O 5.684092 2.775318 2.431415 4.457610 5.815212 26 O 7.645128 4.442070 1.451691 6.169423 7.458465 27 O 10.465418 7.959243 5.188063 9.108896 10.032589 28 O 9.361042 6.111325 3.636669 7.667121 8.809007 29 P 11.453772 9.351039 6.211386 10.370764 11.222551 30 P 7.779755 4.464932 2.650245 6.030997 7.212034 31 P 10.033094 7.262069 3.982449 8.667129 9.749048 32 H 1.087554 5.395173 7.522556 3.757282 3.270266 33 H 5.419922 1.080207 4.135315 3.177068 4.552358 34 H 7.648093 5.509072 1.093170 6.864612 8.039804 35 H 6.123167 4.084182 1.092586 5.220840 6.342284 36 H 7.414998 4.793646 2.145810 6.470013 7.797500 37 H 6.381168 5.520007 2.668645 6.412286 7.450169 38 H 4.179585 3.718820 2.953131 4.141774 5.089750 39 H 4.676311 3.087454 4.239318 4.074347 5.255248 40 H 3.835655 5.265793 8.904616 3.316908 2.037957 41 H 4.348915 4.096640 7.992762 2.627422 2.048183 42 H 7.442675 6.135499 3.899391 7.325669 8.479011 43 H 3.037923 4.378933 5.039562 4.099931 4.719998 44 H 11.462729 9.770816 7.382834 10.433688 11.058142 45 H 9.991093 8.382242 4.856339 9.280291 10.127853 46 H 7.904466 3.996458 4.370019 5.615796 6.758459 47 H 12.126991 9.271031 5.792942 10.764603 11.865211 6 7 8 9 10 6 C 0.000000 7 C 4.635916 0.000000 8 C 4.522715 1.542583 0.000000 9 C 3.092339 2.384763 1.537689 0.000000 10 C 2.553393 2.345005 2.374718 1.548264 0.000000 11 N 3.647437 7.954204 8.084387 6.681247 6.057357 12 N 2.681510 7.221517 6.918653 5.393852 5.193021 13 N 1.345397 5.152086 4.624307 3.089200 3.119760 14 N 2.295365 5.312936 5.825216 4.720415 3.664952 15 N 1.378832 3.472330 3.674211 2.524935 1.466782 16 O 5.192285 2.446544 1.415911 2.388982 2.913021 17 O 3.375378 3.645708 2.442480 1.391055 2.486158 18 O 10.854188 8.961944 9.721484 10.034150 10.352776 19 O 9.479087 7.220621 7.727938 8.156820 8.740930 20 O 6.151915 4.476533 5.914285 6.019855 5.233700 21 O 9.682777 6.309263 7.447433 8.252629 8.252057 22 O 11.131400 8.190589 9.008619 9.702575 10.036100 23 O 5.286094 4.237370 5.228037 5.075088 4.872946 24 O 7.885296 4.705963 5.494658 6.201672 6.571853 25 O 3.645945 1.440927 2.380532 2.376922 1.416011 26 O 5.686792 2.404483 3.806219 4.349148 4.051738 27 O 8.970672 6.676022 7.642386 8.043281 8.169633 28 O 7.514345 4.901263 6.189231 6.635912 6.390455 29 P 10.137904 7.712407 8.481546 8.968317 9.320871 30 P 5.876794 3.771512 5.067097 5.260499 4.875826 31 P 8.362680 5.395267 6.454817 7.071398 7.154371 32 H 3.212389 7.081207 6.351177 4.850331 5.144924 33 H 3.226827 3.812911 4.745680 4.148006 2.812836 34 H 6.044595 2.175344 2.867041 3.803082 4.246451 35 H 4.516664 2.175824 2.823776 2.966696 3.278271 36 H 5.557160 1.096139 2.188362 3.306304 3.118798 37 H 5.207684 2.211351 1.099396 2.192195 3.345602 38 H 2.988431 2.699318 2.147180 1.103894 2.153226 39 H 2.987544 2.983196 2.831701 2.178008 1.096654 40 H 4.420281 8.820674 8.858771 7.413004 6.911440 41 H 4.000489 7.953986 8.274112 6.965342 6.194504 42 H 6.096511 2.691497 1.949359 3.237889 3.724435 43 H 2.726233 4.273418 3.267350 1.907829 2.679914 44 H 10.403332 8.899742 9.586292 9.760255 10.109824 45 H 8.820402 6.310116 6.795561 7.304218 7.916829 46 H 5.902430 5.023788 6.373905 6.252182 5.392769 47 H 10.440256 7.082174 8.118224 8.942681 9.055591 11 12 13 14 15 11 N 0.000000 12 N 2.323247 0.000000 13 N 4.166978 2.410651 0.000000 14 N 3.070704 3.718689 3.590033 0.000000 15 N 4.625199 4.038443 2.456661 2.261717 0.000000 16 O 8.829511 7.567313 5.187193 6.575554 4.358417 17 O 6.893082 5.221426 2.828916 5.413152 3.270958 18 O 12.027495 12.176435 11.432311 10.470349 10.307038 19 O 11.255228 10.962075 9.869463 9.576381 8.927612 20 O 7.733705 8.283094 7.302132 4.990736 5.072876 21 O 11.749173 11.815665 10.454689 9.249533 8.646357 22 O 12.955833 12.906754 11.715881 10.899569 10.333446 23 O 6.905830 7.078709 6.164976 4.736807 4.578675 24 O 10.235939 9.907801 8.427029 7.966125 7.019038 25 O 6.843053 6.317407 4.416650 4.065548 2.325203 26 O 8.267833 8.104927 6.518772 5.503995 4.515024 27 O 10.517615 10.669972 9.686009 8.507493 8.219562 28 O 9.350906 9.588841 8.422096 6.851920 6.513192 29 P 11.752491 11.731563 10.704740 9.901829 9.462318 30 P 7.810920 8.002589 6.835517 5.234343 4.875389 31 P 10.376257 10.376653 9.091336 8.027912 7.434534 32 H 4.379855 2.057666 2.060030 5.117883 4.484457 33 H 5.201939 5.512946 4.506169 2.132160 2.142829 34 H 9.045267 8.372114 6.484415 6.582729 5.061721 35 H 7.312813 6.723603 5.053023 5.007697 3.673920 36 H 8.854914 8.192890 6.100904 6.082446 4.318035 37 H 8.682529 7.417807 5.167226 6.580398 4.499833 38 H 6.314701 5.091376 3.022540 4.516396 2.605683 39 H 6.421786 5.488205 3.401481 4.142494 2.097792 40 H 1.008898 2.505439 4.712069 4.070114 5.510238 41 H 1.008479 3.234484 4.770597 2.793025 4.728948 42 H 9.717097 8.509646 6.136880 7.349291 5.181946 43 H 6.071668 4.282936 1.926258 4.935800 3.006760 44 H 11.408508 11.554932 10.941020 10.051474 9.965499 45 H 10.850062 10.451250 9.196440 9.027226 8.208155 46 H 7.055749 7.823902 7.112905 4.466550 4.961943 47 H 12.472274 12.497067 11.153610 10.073982 9.455830 16 17 18 19 20 16 O 0.000000 17 O 2.701663 0.000000 18 O 11.013429 11.178557 0.000000 19 O 8.993054 9.203363 2.505262 0.000000 20 O 6.862051 7.377830 7.208334 6.755262 0.000000 21 O 8.412795 9.564372 4.571500 4.172039 4.758281 22 O 10.118747 10.890024 2.594997 2.658268 6.974246 23 O 6.523261 6.358213 5.868903 5.023777 2.623476 24 O 6.649996 7.413525 4.566642 2.871201 4.689597 25 O 3.040877 3.604828 9.566791 8.057263 4.116366 26 O 4.824503 5.730835 7.076701 5.794212 2.498414 27 O 8.881564 9.306548 2.561668 2.548536 4.789038 28 O 7.289209 8.008727 5.081602 4.578751 2.466541 29 P 9.711305 10.138028 1.588709 1.598241 6.401664 30 P 6.209267 6.637037 6.161186 5.338728 1.600732 31 P 7.585224 8.375408 4.070424 3.254759 4.026007 32 H 6.838164 4.199613 12.634011 11.069842 9.177910 33 H 5.422569 5.187982 9.831833 8.854489 3.469902 34 H 3.983933 5.011644 7.101812 5.198691 4.504781 35 H 4.189774 4.270062 7.162174 5.467546 3.941916 36 H 2.555297 4.426862 9.337437 7.637044 4.675361 37 H 2.087000 2.885251 9.257979 7.104882 6.361664 38 H 3.319571 2.075049 9.186292 7.342893 5.723262 39 H 2.821224 2.616514 11.402198 9.766645 5.995354 40 H 9.607364 7.511206 12.559920 11.816114 8.651273 41 H 9.058949 7.351157 11.697929 11.095909 7.193924 42 H 0.969675 3.617158 10.991107 8.939196 7.056235 43 H 3.627048 0.985742 11.395287 9.520804 7.549687 44 H 10.926404 10.857864 0.972927 2.547677 7.213181 45 H 8.037037 8.359806 3.345200 0.986159 6.250479 46 H 7.358195 7.561508 7.415926 7.121883 0.972190 47 H 9.100612 10.217794 4.091777 3.839326 5.678640 21 22 23 24 25 21 O 0.000000 22 O 2.851729 0.000000 23 O 4.893469 6.178854 0.000000 24 O 2.645867 3.528761 3.598075 0.000000 25 O 7.043654 9.047564 4.188593 5.637884 0.000000 26 O 4.241435 6.354541 2.634518 3.180334 2.821181 27 O 2.559984 2.559883 3.790935 2.562342 7.232372 28 O 2.468430 4.520384 2.637378 2.629246 5.243138 29 P 3.261717 1.480955 5.176398 3.119898 8.455134 30 P 4.016180 5.916213 1.474196 3.255395 3.824594 31 P 1.587130 3.089169 3.476566 1.487342 6.080134 32 H 12.186304 13.160436 7.774642 10.007653 6.458088 33 H 7.768639 9.795113 4.007691 6.759889 2.499455 34 H 4.658159 6.169653 3.669584 2.671369 3.387519 35 H 5.488396 6.859379 2.507447 3.431436 2.713454 36 H 6.187329 8.287658 4.918242 4.929596 2.051017 37 H 7.227718 8.504238 5.352562 5.064408 3.310788 38 H 7.836505 9.064124 4.347941 5.645363 2.764846 39 H 9.084890 10.983424 5.912973 7.503937 2.070752 40 H 12.555245 13.620829 7.676602 10.974780 7.759380 41 H 11.362012 12.644765 6.580667 10.044643 6.794453 42 H 8.139535 9.879266 6.852847 6.509180 3.554270 43 H 10.049917 11.317573 6.428061 7.886144 3.976162 44 H 5.167675 3.424760 5.600304 4.759545 9.433739 45 H 3.837698 2.969886 4.547086 2.041083 7.218584 46 H 5.491403 7.499588 2.634437 5.328044 4.459633 47 H 0.988804 2.015891 5.570331 2.972767 7.893331 26 27 28 29 30 26 O 0.000000 27 O 4.607580 0.000000 28 O 2.529051 2.534076 0.000000 29 P 5.884628 1.654100 4.063837 0.000000 30 P 1.588261 3.726215 1.659588 5.228027 0.000000 31 P 3.321765 1.641821 1.596286 2.756291 2.891357 32 H 8.433039 11.165379 10.184132 12.048905 8.640409 33 H 3.852863 7.557641 5.487918 9.023540 3.904720 34 H 2.057519 4.962340 3.765276 5.750358 3.229259 35 H 2.085377 5.079623 3.838157 6.085857 2.670446 36 H 2.615950 6.970938 5.051039 7.996811 4.153588 37 H 4.067773 7.347728 6.220492 7.994409 5.283886 38 H 4.132356 7.326633 6.156757 8.214021 4.789638 39 H 4.878496 9.173245 7.286996 10.331592 5.802884 40 H 9.158870 11.196626 10.177877 12.367325 8.668105 41 H 8.013407 10.151508 8.923538 11.461034 7.427630 42 H 4.888005 8.851117 7.278626 9.609462 6.382483 43 H 6.156939 9.588581 8.330957 10.462553 6.871487 44 H 7.112296 2.848752 5.269408 2.164586 6.121569 45 H 5.010535 2.605177 4.125117 2.136669 4.760845 46 H 3.247347 5.153347 3.111751 6.787919 2.137320 47 H 5.106243 2.608891 3.306166 2.788275 4.854503 31 32 33 34 35 31 P 0.000000 32 H 10.744887 0.000000 33 H 6.752812 6.437341 0.000000 34 H 3.674904 8.218595 5.224134 0.000000 35 H 4.172007 6.781118 4.015961 1.782572 0.000000 36 H 5.531703 8.048040 4.345544 2.501139 3.068232 37 H 6.213629 6.706733 5.599555 2.586460 2.845160 38 H 6.524795 4.677953 4.170451 3.557461 2.369402 39 H 8.082251 5.321923 3.316483 5.063041 4.306460 40 H 11.145162 4.485761 6.199125 9.845343 8.094239 41 H 10.043444 5.267599 4.872942 8.998606 7.278968 42 H 7.462910 7.784480 6.016770 3.907159 4.513676 43 H 8.780050 3.225173 5.097399 5.626481 4.611709 44 H 4.396633 12.034174 9.599406 7.120910 6.965180 45 H 2.792626 10.477581 8.198983 4.249889 4.649466 46 H 4.653438 8.905106 3.268165 5.174982 4.316928 47 H 2.123274 12.815325 8.670484 5.271982 6.151677 36 37 38 39 40 36 H 0.000000 37 H 2.785613 0.000000 38 H 3.761585 2.410417 0.000000 39 H 3.483328 3.884389 3.046571 0.000000 40 H 9.752233 9.400780 7.005832 7.265193 0.000000 41 H 8.805297 8.903860 6.584794 6.602387 1.744296 42 H 2.452435 2.311915 4.055161 3.655607 10.512786 43 H 5.137632 3.716878 2.271752 2.835376 6.633667 44 H 9.382311 9.126929 8.847923 11.183157 11.887918 45 H 6.707884 6.161855 6.545294 8.918288 11.454535 46 H 5.356124 6.858337 5.885441 6.165813 7.955542 47 H 6.983648 7.790996 8.476752 9.911040 13.243623 41 42 43 44 45 41 H 0.000000 42 H 9.903337 0.000000 43 H 6.607745 4.564928 0.000000 44 H 11.108543 10.984282 11.002393 0.000000 45 H 10.721422 7.962055 8.733300 3.400793 0.000000 46 H 6.444544 7.656429 7.607810 7.320467 6.693580 47 H 12.103407 8.797081 10.711267 4.810991 3.665322 46 47 46 H 0.000000 47 H 6.363734 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.785408 -1.086818 -1.932544 2 6 0 3.261755 -0.647338 1.596805 3 6 0 -0.175040 1.671058 0.047484 4 6 0 4.574180 -1.754353 0.351357 5 6 0 5.408232 -2.681464 -0.308596 6 6 0 4.434632 -0.506254 -0.263211 7 6 0 1.012285 2.543916 0.426522 8 6 0 1.771449 3.110945 -0.790733 9 6 0 2.809230 2.005326 -1.045894 10 6 0 3.159742 1.602052 0.407252 11 7 0 5.644652 -3.917709 0.185808 12 7 0 6.006222 -2.319110 -1.460772 13 7 0 5.022448 -0.118923 -1.409745 14 7 0 3.830351 -1.826699 1.514420 15 7 0 3.572783 0.201634 0.547523 16 8 0 2.471255 4.296491 -0.459741 17 8 0 3.880903 2.436587 -1.820855 18 8 0 -6.169345 -2.448699 -1.526533 19 8 0 -4.771818 -0.620727 -2.517378 20 8 0 -0.807510 -0.673102 2.952090 21 8 0 -5.006907 0.899668 1.360642 22 8 0 -6.675052 -0.021300 -0.761024 23 8 0 -0.746510 -1.311159 0.408119 24 8 0 -3.296840 0.993018 -0.656179 25 8 0 1.979339 1.776575 1.169668 26 8 0 -0.775451 1.177042 1.273396 27 8 0 -4.507987 -1.180780 -0.045179 28 8 0 -2.836491 -0.248152 1.615497 29 15 0 -5.646177 -0.978556 -1.228258 30 15 0 -1.190081 -0.347901 1.432147 31 15 0 -3.861467 0.230582 0.489280 32 1 0 6.290405 -0.841090 -2.863872 33 1 0 2.597063 -0.319660 2.382717 34 1 0 -0.943525 2.244497 -0.477512 35 1 0 0.129403 0.824124 -0.572000 36 1 0 0.667440 3.350791 1.083451 37 1 0 1.119469 3.257837 -1.663669 38 1 0 2.281824 1.152037 -1.506678 39 1 0 3.958856 2.249545 0.787801 40 1 0 6.156190 -4.575756 -0.382680 41 1 0 5.114820 -4.248084 0.977742 42 1 0 1.820671 5.001176 -0.316807 43 1 0 4.457162 1.645346 -1.937266 44 1 0 -5.516409 -2.999818 -1.991861 45 1 0 -4.129646 0.091331 -2.286950 46 1 0 -0.370173 -1.539725 3.005500 47 1 0 -5.854794 0.865085 0.853075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2084496 0.0559568 0.0516293 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4050.6135897461 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67146895 A.U. after 11 cycles Convg = 0.8205D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001153072 RMS 0.000173643 Step number 57 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 1.58D-01 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00002 0.00290 0.00352 0.00427 0.00563 Eigenvalues --- 0.00719 0.00898 0.01230 0.01371 0.01590 Eigenvalues --- 0.01851 0.02039 0.02122 0.02199 0.02249 Eigenvalues --- 0.02385 0.02585 0.02805 0.02889 0.03029 Eigenvalues --- 0.03188 0.03382 0.03589 0.03882 0.04273 Eigenvalues --- 0.04590 0.04982 0.05169 0.05267 0.05305 Eigenvalues --- 0.05438 0.05539 0.05699 0.05854 0.06099 Eigenvalues --- 0.06196 0.06288 0.06536 0.07205 0.07569 Eigenvalues --- 0.07794 0.09458 0.10379 0.11929 0.12902 Eigenvalues --- 0.13217 0.13762 0.14244 0.14451 0.14963 Eigenvalues --- 0.15312 0.15451 0.15665 0.15858 0.15998 Eigenvalues --- 0.16002 0.16020 0.16077 0.16124 0.16276 Eigenvalues --- 0.16507 0.16676 0.16980 0.17482 0.17744 Eigenvalues --- 0.18702 0.19425 0.20041 0.20384 0.21197 Eigenvalues --- 0.21965 0.22164 0.22577 0.23701 0.23729 Eigenvalues --- 0.23905 0.24192 0.24722 0.25000 0.25075 Eigenvalues --- 0.25499 0.26062 0.26389 0.28223 0.28519 Eigenvalues --- 0.29777 0.32605 0.33900 0.33935 0.34071 Eigenvalues --- 0.34277 0.34518 0.34675 0.35730 0.38382 Eigenvalues --- 0.39318 0.39827 0.40242 0.41460 0.43214 Eigenvalues --- 0.44019 0.44275 0.44494 0.46511 0.49081 Eigenvalues --- 0.50084 0.51136 0.51158 0.51718 0.51896 Eigenvalues --- 0.52824 0.53809 0.54700 0.55591 0.56848 Eigenvalues --- 0.60325 0.61323 0.62242 0.64636 0.69365 Eigenvalues --- 0.73764 0.76826 0.76898 0.78404 0.81222 Eigenvalues --- 0.92307 0.93673 0.96454 0.98583 0.98911 Eigenvalues --- 0.99411 0.99780 0.99960 1.01230 1.21607 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.263 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.03097 1.38716 -0.20864 0.06289 -0.23243 DIIS coeff's: -0.03995 Cosine: 0.740 > 0.500 Length: 0.699 GDIIS step was calculated using 6 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.03804524 RMS(Int)= 0.00014757 Iteration 2 RMS(Cart)= 0.00062738 RMS(Int)= 0.00000890 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000890 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52819 0.00002 0.00005 0.00007 0.00013 2.52832 R2 2.52987 0.00008 0.00000 0.00007 0.00007 2.52994 R3 2.05518 -0.00001 0.00000 0.00003 0.00004 2.05522 R4 2.47906 0.00009 -0.00020 0.00024 0.00004 2.47910 R5 2.61745 -0.00002 0.00010 -0.00024 -0.00014 2.61731 R6 2.04130 0.00002 -0.00006 0.00020 0.00014 2.04144 R7 2.87542 0.00038 -0.00060 0.00059 -0.00001 2.87541 R8 2.74330 -0.00010 0.00041 -0.00140 -0.00099 2.74231 R9 2.06579 0.00002 -0.00007 0.00012 0.00005 2.06584 R10 2.06469 -0.00004 -0.00002 -0.00009 -0.00011 2.06457 R11 2.66627 -0.00002 -0.00015 0.00014 -0.00001 2.66626 R12 2.64218 0.00007 0.00004 0.00011 0.00015 2.64234 R13 2.61249 -0.00006 0.00007 0.00003 0.00009 2.61259 R14 2.55542 0.00011 -0.00002 0.00014 0.00011 2.55553 R15 2.54686 -0.00010 0.00011 -0.00018 -0.00007 2.54679 R16 2.54243 0.00023 -0.00027 -0.00003 -0.00030 2.54213 R17 2.60561 0.00013 -0.00010 -0.00034 -0.00044 2.60518 R18 2.91506 0.00028 -0.00081 -0.00013 -0.00094 2.91412 R19 2.72296 0.00009 -0.00018 -0.00056 -0.00074 2.72221 R20 2.07140 0.00004 -0.00005 0.00013 0.00008 2.07149 R21 2.90581 -0.00032 0.00064 0.00045 0.00110 2.90691 R22 2.67568 -0.00020 0.00019 -0.00035 -0.00015 2.67553 R23 2.07756 0.00000 0.00001 0.00012 0.00013 2.07769 R24 2.92579 -0.00011 0.00038 0.00014 0.00052 2.92631 R25 2.62871 -0.00013 0.00024 0.00021 0.00045 2.62916 R26 2.08606 -0.00019 0.00028 -0.00020 0.00008 2.08614 R27 2.77182 0.00013 -0.00026 0.00022 -0.00004 2.77178 R28 2.67587 -0.00002 0.00011 -0.00044 -0.00033 2.67554 R29 2.07238 -0.00001 -0.00002 -0.00008 -0.00010 2.07228 R30 1.90654 0.00005 -0.00004 0.00006 0.00002 1.90656 R31 1.90575 0.00006 -0.00003 0.00007 0.00004 1.90579 R32 1.83242 -0.00001 -0.00002 0.00006 0.00004 1.83246 R33 1.86278 -0.00019 -0.00006 -0.00046 -0.00053 1.86226 R34 3.00222 0.00001 0.00012 -0.00040 -0.00028 3.00195 R35 1.83857 -0.00001 0.00004 -0.00012 -0.00008 1.83849 R36 3.02024 0.00033 -0.00006 0.00013 0.00007 3.02031 R37 1.86357 0.00068 -0.00058 0.00073 0.00015 1.86372 R38 3.02495 0.00022 -0.00021 0.00037 0.00016 3.02511 R39 1.83717 0.00001 0.00002 0.00001 0.00003 1.83720 R40 2.99924 -0.00010 0.00029 -0.00058 -0.00029 2.99895 R41 1.86857 0.00000 -0.00023 0.00019 -0.00004 1.86853 R42 2.79860 0.00005 -0.00012 0.00012 0.00000 2.79860 R43 2.78583 -0.00007 0.00003 -0.00021 -0.00018 2.78565 R44 2.81067 0.00031 -0.00037 0.00022 -0.00015 2.81052 R45 3.00138 0.00024 0.00016 -0.00106 -0.00089 3.00048 R46 3.12580 -0.00010 0.00005 -0.00036 -0.00031 3.12549 R47 3.10259 -0.00115 -0.00008 0.00113 0.00105 3.10365 R48 3.13617 -0.00003 -0.00035 0.00128 0.00093 3.13710 R49 3.01654 0.00085 -0.00050 0.00106 0.00056 3.01710 A1 2.24246 0.00005 -0.00015 0.00002 -0.00014 2.24232 A2 2.01912 -0.00005 0.00010 -0.00015 -0.00006 2.01906 A3 2.02160 -0.00000 0.00005 0.00014 0.00019 2.02180 A4 1.98901 -0.00002 0.00015 -0.00021 -0.00005 1.98895 A5 2.19580 -0.00005 0.00005 0.00016 0.00020 2.19601 A6 2.09833 0.00007 -0.00019 0.00004 -0.00015 2.09819 A7 1.88345 0.00007 -0.00008 0.00147 0.00140 1.88484 A8 1.94687 -0.00012 0.00040 -0.00055 -0.00014 1.94673 A9 1.94817 0.00020 -0.00082 0.00088 0.00006 1.94823 A10 1.86849 0.00012 0.00064 -0.00177 -0.00113 1.86736 A11 1.90737 -0.00021 -0.00027 0.00041 0.00014 1.90752 A12 1.90732 -0.00007 0.00017 -0.00052 -0.00035 1.90697 A13 2.02635 0.00003 -0.00005 -0.00023 -0.00028 2.02607 A14 2.31472 -0.00005 -0.00007 0.00039 0.00032 2.31503 A15 1.94207 0.00002 0.00013 -0.00017 -0.00004 1.94203 A16 2.13300 0.00003 -0.00001 0.00010 0.00009 2.13310 A17 2.07772 0.00004 -0.00010 0.00007 -0.00003 2.07769 A18 2.07234 -0.00007 0.00010 -0.00017 -0.00007 2.07227 A19 2.19933 -0.00005 0.00017 0.00027 0.00044 2.19977 A20 1.83612 -0.00003 -0.00009 0.00004 -0.00005 1.83607 A21 2.24768 0.00009 -0.00008 -0.00030 -0.00039 2.24729 A22 1.98047 -0.00011 -0.00006 -0.00032 -0.00037 1.98011 A23 1.92483 0.00012 0.00031 0.00009 0.00040 1.92523 A24 1.90294 -0.00002 -0.00036 0.00056 0.00019 1.90313 A25 1.84672 -0.00008 0.00034 -0.00049 -0.00018 1.84654 A26 1.93603 0.00012 -0.00012 0.00123 0.00112 1.93714 A27 1.86926 -0.00002 -0.00008 -0.00117 -0.00123 1.86802 A28 1.77092 -0.00006 0.00049 -0.00056 -0.00009 1.77082 A29 1.94610 0.00003 0.00041 0.00012 0.00053 1.94663 A30 1.96472 0.00003 -0.00035 0.00000 -0.00033 1.96439 A31 1.88311 -0.00000 -0.00039 0.00045 0.00006 1.88317 A32 1.94394 0.00004 -0.00021 -0.00028 -0.00048 1.94346 A33 1.94641 -0.00003 0.00007 0.00021 0.00028 1.94669 A34 1.75618 0.00014 -0.00032 0.00135 0.00099 1.75717 A35 1.97086 -0.00009 -0.00026 0.00079 0.00054 1.97140 A36 1.87822 0.00001 0.00043 -0.00014 0.00030 1.87852 A37 2.01442 -0.00010 -0.00022 -0.00071 -0.00090 2.01352 A38 1.87402 0.00000 0.00055 0.00004 0.00058 1.87460 A39 1.95538 0.00004 -0.00012 -0.00109 -0.00122 1.95416 A40 1.98471 -0.00010 0.00065 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1.91854 -0.00015 0.00015 0.00038 0.00053 1.91907 A60 1.89894 -0.00002 -0.00002 -0.00020 -0.00022 1.89872 A61 1.92560 -0.00000 -0.00010 0.00074 0.00055 1.92616 A62 2.11661 -0.00052 -0.00017 0.00044 0.00027 2.11688 A63 1.98089 -0.00082 0.00121 -0.00113 0.00008 1.98097 A64 2.18595 0.00034 0.00068 -0.00237 -0.00169 2.18425 A65 1.80894 -0.00001 -0.00022 0.00001 -0.00021 1.80873 A66 2.01373 0.00019 -0.00012 -0.00036 -0.00048 2.01325 A67 1.82115 -0.00007 -0.00014 0.00023 0.00008 1.82123 A68 2.08269 -0.00018 0.00006 0.00035 0.00041 2.08310 A69 1.80065 0.00018 0.00010 0.00031 0.00041 1.80105 A70 1.90860 -0.00011 0.00031 -0.00045 -0.00014 1.90846 A71 2.04308 0.00015 0.00015 -0.00154 -0.00138 2.04169 A72 1.80038 -0.00008 -0.00032 0.00001 -0.00030 1.80008 A73 1.71571 -0.00024 -0.00034 0.00361 0.00327 1.71898 A74 2.07075 -0.00013 -0.00044 0.00314 0.00270 2.07344 A75 1.99821 0.00003 -0.00028 -0.00081 -0.00109 1.99712 A76 1.78475 0.00026 0.00136 -0.00464 -0.00328 1.78146 A77 2.07224 0.00011 0.00006 -0.00048 -0.00043 2.07181 A78 1.83063 -0.00042 0.00064 -0.00077 -0.00012 1.83051 A79 1.77470 -0.00033 0.00032 0.00081 0.00113 1.77582 A80 1.91713 0.00002 -0.00066 0.00037 -0.00029 1.91684 A81 2.04130 0.00003 -0.00003 0.00077 0.00073 2.04203 A82 1.79744 0.00061 -0.00025 -0.00091 -0.00116 1.79628 D1 -0.00388 0.00002 -0.00006 0.00016 0.00010 -0.00378 D2 3.14050 -0.00001 0.00022 -0.00001 0.00021 3.14071 D3 0.00096 -0.00003 0.00043 -0.00075 -0.00032 0.00064 D4 3.13976 0.00000 0.00014 -0.00057 -0.00043 3.13934 D5 0.01155 -0.00001 0.00019 -0.00068 -0.00049 0.01106 D6 -3.13985 -0.00003 0.00167 -0.00197 -0.00030 -3.14015 D7 -0.01536 0.00004 -0.00038 0.00127 0.00089 -0.01447 D8 -3.06982 0.00010 -0.00099 -0.00154 -0.00253 -3.07235 D9 3.13544 0.00006 -0.00177 0.00248 0.00070 3.13614 D10 0.08098 0.00012 -0.00238 -0.00033 -0.00271 0.07827 D11 3.11598 -0.00020 0.00607 -0.01509 -0.00903 3.10695 D12 1.04777 -0.00010 0.00547 -0.01432 -0.00884 1.03893 D13 -1.00000 -0.00013 0.00560 -0.01329 -0.00769 -1.00769 D14 -1.11947 -0.00007 0.00702 -0.01665 -0.00963 -1.12910 D15 3.09551 0.00002 0.00642 -0.01588 -0.00944 3.08607 D16 1.04774 -0.00001 0.00655 -0.01484 -0.00829 1.03944 D17 1.01987 -0.00010 0.00695 -0.01708 -0.01014 1.00973 D18 -1.04833 -0.00001 0.00635 -0.01631 -0.00996 -1.05829 D19 -3.09611 -0.00004 0.00648 -0.01528 -0.00880 -3.10491 D20 -2.34727 -0.00005 -0.00799 0.04194 0.03394 -2.31332 D21 1.83815 -0.00001 -0.00878 0.04276 0.03398 1.87213 D22 -0.22566 0.00011 -0.00920 0.04415 0.03496 -0.19071 D23 3.12550 -0.00001 -0.00029 0.00003 -0.00026 3.12524 D24 0.00099 -0.00003 0.00050 -0.00038 0.00012 0.00111 D25 -0.02718 0.00002 0.00025 -0.00164 -0.00139 -0.02858 D26 3.13148 0.00000 0.00104 -0.00204 -0.00100 3.13048 D27 -0.00421 0.00002 -0.00011 -0.00028 -0.00039 -0.00461 D28 3.12724 0.00007 0.00012 -0.00039 -0.00027 3.12697 D29 -3.13705 -0.00000 -0.00053 0.00103 0.00050 -3.13655 D30 -0.00560 0.00005 -0.00030 0.00092 0.00062 -0.00498 D31 -3.13428 -0.00005 -0.00044 0.00144 0.00100 -3.13329 D32 -0.00338 -0.00002 0.00008 -0.00017 -0.00009 -0.00347 D33 3.01271 -0.00002 0.00118 -0.00375 -0.00257 3.01013 D34 0.15609 0.00003 -0.00030 0.00266 0.00236 0.15845 D35 -0.14591 -0.00000 0.00039 -0.00334 -0.00296 -0.14887 D36 -3.00253 0.00005 -0.00109 0.00307 0.00197 -3.00056 D37 0.00259 0.00001 -0.00043 0.00044 0.00000 0.00260 D38 -3.12252 -0.00001 0.00033 0.00004 0.00038 -3.12215 D39 0.00326 0.00001 -0.00032 0.00079 0.00046 0.00372 D40 -3.12578 -0.00005 -0.00061 0.00092 0.00031 -3.12547 D41 0.01180 -0.00005 0.00038 -0.00124 -0.00086 0.01095 D42 3.06497 -0.00011 0.00093 0.00173 0.00266 3.06764 D43 -3.14031 0.00000 0.00063 -0.00135 -0.00072 -3.14104 D44 -0.08715 -0.00006 0.00118 0.00161 0.00280 -0.08435 D45 -1.56374 -0.00004 -0.00086 0.00490 0.00404 -1.55970 D46 2.71864 -0.00001 -0.00083 0.00463 0.00380 2.72244 D47 0.51586 -0.00001 -0.00098 0.00425 0.00326 0.51912 D48 0.54896 -0.00001 -0.00029 0.00450 0.00420 0.55317 D49 -1.45184 0.00001 -0.00025 0.00422 0.00397 -1.44788 D50 2.62856 0.00001 -0.00041 0.00384 0.00343 2.63199 D51 2.57031 -0.00002 -0.00025 0.00346 0.00320 2.57351 D52 0.56950 0.00000 -0.00022 0.00319 0.00297 0.57247 D53 -1.63328 0.00000 -0.00037 0.00280 0.00243 -1.63085 D54 1.94953 -0.00006 0.00003 -0.01080 -0.01078 1.93875 D55 -0.19884 0.00005 -0.00029 -0.01016 -0.01045 -0.20930 D56 -2.26515 -0.00004 -0.00028 -0.01077 -0.01105 -2.27621 D57 -0.65893 -0.00007 0.00093 0.00185 0.00279 -0.65613 D58 -2.81622 -0.00000 0.00152 0.00145 0.00298 -2.81324 D59 1.29982 -0.00001 0.00153 0.00241 0.00395 1.30377 D60 1.38820 -0.00007 0.00146 0.00191 0.00337 1.39157 D61 -0.76909 0.00000 0.00205 0.00151 0.00356 -0.76554 D62 -2.93624 -0.00001 0.00207 0.00247 0.00453 -2.93171 D63 -2.75330 -0.00009 0.00115 0.00230 0.00346 -2.74984 D64 1.37259 -0.00002 0.00174 0.00190 0.00364 1.37624 D65 -0.79456 -0.00002 0.00176 0.00286 0.00462 -0.78994 D66 -1.23242 -0.00009 0.00185 0.00330 0.00514 -1.22729 D67 3.12055 -0.00003 0.00128 0.00366 0.00495 3.12551 D68 0.98038 -0.00006 0.00176 0.00357 0.00533 0.98571 D69 2.63427 0.00013 -0.00062 -0.00723 -0.00785 2.62641 D70 0.57052 0.00012 -0.00117 -0.00786 -0.00904 0.56148 D71 -1.51413 0.00012 -0.00140 -0.00721 -0.00861 -1.52274 D72 -1.52205 0.00007 -0.00126 -0.00573 -0.00699 -1.52904 D73 2.69739 0.00006 -0.00182 -0.00635 -0.00817 2.68922 D74 0.61274 0.00006 -0.00205 -0.00570 -0.00775 0.60500 D75 0.67230 0.00006 -0.00114 -0.00765 -0.00879 0.66351 D76 -1.39145 0.00005 -0.00169 -0.00828 -0.00997 -1.40142 D77 2.80709 0.00005 -0.00192 -0.00763 -0.00954 2.79754 D78 -3.11334 -0.00003 0.00173 0.00394 0.00565 -3.10769 D79 1.16281 -0.00008 0.00248 0.00210 0.00459 1.16740 D80 -0.98914 -0.00004 0.00201 0.00352 0.00553 -0.98361 D81 -2.47965 0.00008 -0.00066 0.00620 0.00556 -2.47410 D82 0.76784 0.00015 -0.00136 0.00270 0.00136 0.76920 D83 -0.42580 0.00002 0.00024 0.00694 0.00717 -0.41864 D84 2.82169 0.00009 -0.00045 0.00345 0.00297 2.82467 D85 1.66201 0.00009 0.00001 0.00567 0.00568 1.66769 D86 -1.37368 0.00016 -0.00069 0.00217 0.00149 -1.37220 D87 -0.23832 -0.00004 0.00072 0.01139 0.01213 -0.22619 D88 -2.37194 0.00006 -0.00026 0.01190 0.01165 -2.36029 D89 1.83873 -0.00002 0.00053 0.01227 0.01280 1.85153 D90 0.63615 -0.00003 0.00220 -0.00270 -0.00050 0.63565 D91 2.94527 -0.00013 0.00200 -0.00250 -0.00050 2.94477 D92 -1.24360 -0.00020 0.00222 -0.00312 -0.00090 -1.24450 D93 -2.75196 0.00018 -0.00268 0.00691 0.00423 -2.74773 D94 1.26297 0.00006 -0.00236 0.00713 0.00477 1.26774 D95 -0.85688 0.00016 -0.00288 0.00726 0.00438 -0.85250 D96 -0.07808 -0.00029 0.01105 -0.05077 -0.03972 -0.11780 D97 -2.38606 -0.00016 0.01182 -0.05387 -0.04205 -2.42811 D98 2.06904 -0.00034 0.01055 -0.05001 -0.03946 2.02959 D99 1.31902 -0.00001 -0.00061 -0.00300 -0.00361 1.31541 D100 -0.82969 0.00024 -0.00032 -0.00252 -0.00284 -0.83253 D101 -2.69722 -0.00018 -0.00035 -0.00159 -0.00194 -2.69916 D102 2.47478 -0.00009 0.00809 -0.03874 -0.03065 2.44413 D103 0.18318 -0.00012 0.00852 -0.03909 -0.03058 0.15260 D104 -2.03366 -0.00030 0.00802 -0.03622 -0.02819 -2.06185 D105 -3.09416 -0.00000 0.00128 -0.00477 -0.00348 -3.09764 D106 1.30314 -0.00003 0.00153 -0.00495 -0.00342 1.29972 D107 -0.93053 0.00013 0.00122 -0.00531 -0.00409 -0.93462 D108 1.27554 0.00013 -0.00071 0.00134 0.00062 1.27616 D109 -0.97003 0.00026 -0.00081 0.00222 0.00142 -0.96861 D110 3.12631 -0.00015 -0.00024 0.00165 0.00140 3.12771 D111 3.00841 0.00014 0.00844 -0.02398 -0.01554 2.99287 D112 -1.09546 0.00017 0.00827 -0.02387 -0.01560 -1.11106 D113 1.16728 0.00023 0.00856 -0.02397 -0.01539 1.15188 D114 -2.59952 -0.00013 -0.00663 0.02732 0.02069 -2.57883 D115 -0.31340 -0.00024 -0.00632 0.02792 0.02160 -0.29180 D116 1.79039 0.00025 -0.00735 0.02816 0.02081 1.81119 Item Value Threshold Converged? Maximum Force 0.001153 0.002500 YES RMS Force 0.000174 0.001667 YES Maximum Displacement 0.175255 0.010000 NO RMS Displacement 0.038197 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360820 0.000000 3 C 6.844604 4.405091 0.000000 4 C 2.670184 2.121102 5.842434 0.000000 5 C 2.307184 3.517937 7.066349 1.410922 0.000000 6 C 2.224244 2.203397 5.091598 1.398265 2.383442 7 C 6.440375 4.068269 1.521602 5.575910 6.860870 8 C 5.918918 4.691730 2.561437 5.727229 6.853665 9 C 4.381484 3.770246 3.192706 4.380881 5.408085 10 C 4.425871 2.546833 3.349431 3.642530 4.890015 11 N 3.538672 4.285769 8.045675 2.419497 1.352329 12 N 1.337928 4.435533 7.490992 2.377654 1.347702 13 N 1.338787 3.523698 5.674797 2.445006 2.815811 14 N 4.031451 1.311881 5.492738 1.382523 2.558287 15 N 3.564095 1.385019 4.042381 2.206004 3.523058 16 O 6.496493 5.415230 3.762482 6.461600 7.577276 17 O 4.012042 4.647164 4.528878 4.775689 5.556022 18 O 12.008499 10.037108 7.464161 10.861875 11.568217 19 O 10.576417 8.985539 5.762330 9.799542 10.570626 20 O 8.119334 4.172908 3.774949 5.961113 7.188783 21 O 11.408615 8.333146 5.065608 9.911430 11.054280 22 O 12.536754 10.168446 6.779515 11.372500 12.311955 23 O 6.860358 4.147148 3.058118 5.242296 6.246339 24 O 9.380075 7.075218 3.283640 8.344876 9.398564 25 O 5.684083 2.774770 2.431433 4.457721 5.815300 26 O 7.620260 4.409432 1.451170 6.136029 7.423826 27 O 10.423660 7.890836 5.208521 9.034419 9.950979 28 O 9.295640 6.023595 3.646971 7.575062 8.712380 29 P 11.428300 9.292342 6.230597 10.308686 11.153838 30 P 7.710411 4.380100 2.649576 5.944480 7.124484 31 P 9.989078 7.189984 3.992774 8.592778 9.670156 32 H 1.087573 5.395043 7.510045 3.757484 3.270365 33 H 5.419732 1.080281 4.114845 3.177185 4.552576 34 H 7.638310 5.489603 1.093197 6.845932 8.020268 35 H 6.103750 4.065857 1.092525 5.198519 6.318179 36 H 7.414346 4.789031 2.145977 6.466520 7.793858 37 H 6.378346 5.512930 2.668255 6.405712 7.443038 38 H 4.171476 3.714903 2.951725 4.134676 5.081080 39 H 4.673171 3.089279 4.238716 4.074231 5.254581 40 H 3.835506 5.265846 8.879204 3.316749 2.037796 41 H 4.348867 4.097059 7.966412 2.627367 2.048023 42 H 7.447669 6.134232 3.899782 7.327394 8.481526 43 H 3.044388 4.384493 5.035317 4.107583 4.727560 44 H 11.433887 9.717503 7.407556 10.371397 10.985858 45 H 9.983411 8.342014 4.874113 9.238868 10.081430 46 H 7.814129 3.892002 4.373178 5.507566 6.649105 47 H 12.085088 9.192622 5.793124 10.687290 11.784135 6 7 8 9 10 6 C 0.000000 7 C 4.631345 0.000000 8 C 4.521939 1.542086 0.000000 9 C 3.091884 2.384735 1.538269 0.000000 10 C 2.552903 2.344989 2.376348 1.548538 0.000000 11 N 3.647446 7.946247 8.080965 6.679579 6.057272 12 N 2.681140 7.215578 6.916828 5.392344 5.192052 13 N 1.345238 5.149192 4.624976 3.088984 3.118431 14 N 2.295441 5.304440 5.821216 4.718796 3.665093 15 N 1.378601 3.468051 3.673329 2.524814 1.466763 16 O 5.197314 2.446504 1.415830 2.389449 2.917009 17 O 3.380095 3.645541 2.443606 1.391293 2.485883 18 O 10.818629 8.983639 9.758831 10.058084 10.352683 19 O 9.464175 7.247484 7.773933 8.193059 8.755383 20 O 6.051626 4.444861 5.877785 5.964091 5.159119 21 O 9.626476 6.307085 7.461209 8.249702 8.226213 22 O 11.097721 8.207272 9.046355 9.726401 10.034358 23 O 5.203606 4.224902 5.209543 5.038633 4.824954 24 O 7.855559 4.724645 5.528522 6.220318 6.572578 25 O 3.646179 1.440533 2.379660 2.378098 1.415836 26 O 5.661024 2.405281 3.805796 4.342761 4.041327 27 O 8.924710 6.693082 7.671557 8.056147 8.160131 28 O 7.445853 4.904102 6.197067 6.623201 6.358397 29 P 10.105326 7.732839 8.519616 8.992910 9.321619 30 P 5.804383 3.759038 5.052831 5.229643 4.830901 31 P 8.313181 5.404278 6.476318 7.075696 7.138027 32 H 3.212260 7.078388 6.351930 4.849823 5.143725 33 H 3.226758 3.804299 4.741073 4.146274 2.813086 34 H 6.032807 2.175259 2.870573 3.805255 4.244745 35 H 4.498291 2.175818 2.818695 2.959753 3.271873 36 H 5.555982 1.096184 2.188763 3.307694 3.121832 37 H 5.204111 2.210727 1.099467 2.192416 3.346276 38 H 2.982386 2.701876 2.147941 1.103937 2.153939 39 H 2.985925 2.988151 2.838341 2.178572 1.096603 40 H 4.419923 8.811898 8.854477 7.410490 6.910842 41 H 4.000412 7.944781 8.269462 6.963144 6.194532 42 H 6.099495 2.689240 1.949309 3.238461 3.726347 43 H 2.733701 4.273267 3.267802 1.907492 2.681048 44 H 10.371253 8.923943 9.624160 9.785773 10.113037 45 H 8.805067 6.335447 6.840640 7.338836 7.930406 46 H 5.811216 5.009758 6.351862 6.210875 5.335058 47 H 10.389436 7.082126 8.136416 8.945607 9.034717 11 12 13 14 15 11 N 0.000000 12 N 2.323217 0.000000 13 N 4.167172 2.410666 0.000000 14 N 3.071218 3.718765 3.590084 0.000000 15 N 4.625161 4.037870 2.456080 2.261630 0.000000 16 O 8.834422 7.572563 5.192621 6.578922 4.362367 17 O 6.898061 5.226576 2.834335 5.416639 3.273821 18 O 11.927336 12.119589 11.415522 10.388078 10.278039 19 O 11.186953 10.931400 9.873404 9.518516 8.916198 20 O 7.618243 8.178176 7.210891 4.868258 4.976106 21 O 11.646711 11.746819 10.415820 9.151645 8.593036 22 O 12.864416 12.857698 11.703177 10.817207 10.302679 23 O 6.801846 6.985990 6.090895 4.637060 4.506149 24 O 10.164647 9.864852 8.412701 7.900843 6.993416 25 O 6.843372 6.317338 4.416575 4.065259 2.325468 26 O 8.229749 8.074092 6.497797 5.466800 4.491944 27 O 10.415594 10.605035 9.656934 8.418253 8.180562 28 O 9.239919 9.505319 8.367397 6.747189 6.451684 29 P 11.661739 11.681359 10.691410 9.823194 9.434493 30 P 7.717680 7.922765 6.772564 5.140466 4.807880 31 P 10.280970 10.312715 9.057871 7.939305 7.389994 32 H 4.379875 2.057706 2.060201 5.118075 4.484023 33 H 5.202627 5.512853 4.505750 2.132351 2.142734 34 H 9.022197 8.356606 6.477827 6.559840 5.050961 35 H 7.287525 6.700719 5.036685 4.985476 3.659471 36 H 8.850338 8.190449 6.101190 6.077087 4.316978 37 H 8.674066 7.412281 5.166115 6.572040 4.496639 38 H 6.306019 5.082256 3.016102 4.510392 2.603098 39 H 6.421954 5.486168 3.397691 4.143970 2.097270 40 H 1.008910 2.505226 4.711937 4.070352 5.509807 41 H 1.008498 3.234246 4.770615 2.793496 4.728919 42 H 9.719126 8.513533 6.141686 7.348758 5.183138 43 H 6.079293 4.289814 1.933729 4.942668 3.012145 44 H 11.312028 11.500134 10.926273 9.975389 9.940990 45 H 10.785332 10.421440 9.199470 8.970791 8.195974 46 H 6.940311 7.722771 7.030184 4.347623 4.879024 47 H 12.372364 12.433502 11.121477 9.979359 9.407492 16 17 18 19 20 16 O 0.000000 17 O 2.701386 0.000000 18 O 11.053807 11.211359 0.000000 19 O 9.043455 9.251351 2.504968 0.000000 20 O 6.823068 7.317836 7.225394 6.763279 0.000000 21 O 8.431935 9.569079 4.573753 4.169984 4.756786 22 O 10.162266 10.925764 2.594477 2.658618 6.982210 23 O 6.504409 6.319662 5.893870 5.039799 2.622362 24 O 6.689899 7.440485 4.564967 2.867702 4.687325 25 O 3.038110 3.603820 9.571614 8.071668 4.058708 26 O 4.827005 5.725307 7.074281 5.787665 2.497812 27 O 8.913411 9.325337 2.561504 2.548845 4.802394 28 O 7.300399 7.998054 5.080957 4.577075 2.470465 29 P 9.753485 10.172571 1.588562 1.598278 6.412865 30 P 6.195909 6.605717 6.173371 5.344562 1.600819 31 P 7.611234 8.385957 4.070906 3.253170 4.028230 32 H 6.844026 4.204891 12.616081 11.074906 9.086737 33 H 5.423618 5.188991 9.769728 8.809793 3.350593 34 H 3.987945 5.016402 7.140178 5.233981 4.507960 35 H 4.185646 4.263654 7.184470 5.487668 3.930439 36 H 2.557377 4.428164 9.358544 7.661511 4.653758 37 H 2.087179 2.887691 9.309784 7.163751 6.337596 38 H 3.319726 2.074454 9.210127 7.376588 5.675866 39 H 2.832363 2.614173 11.404970 9.786970 5.918408 40 H 9.611747 7.515760 12.454932 11.744307 8.537777 41 H 9.062966 7.355514 11.581591 11.013027 7.075809 42 H 0.969696 3.618534 11.038419 8.994618 7.025967 43 H 3.628151 0.985464 11.415707 9.557631 7.481791 44 H 10.966571 10.891265 0.972884 2.546906 7.231861 45 H 8.087142 8.406204 3.344292 0.986238 6.251794 46 H 7.333315 7.513944 7.417968 7.121464 0.972204 47 H 9.124383 10.230044 4.095728 3.836822 5.679714 21 22 23 24 25 21 O 0.000000 22 O 2.853954 0.000000 23 O 4.896111 6.194714 0.000000 24 O 2.645330 3.531420 3.595866 0.000000 25 O 7.018930 9.044908 4.162643 5.640326 0.000000 26 O 4.217122 6.340759 2.636126 3.165715 2.817615 27 O 2.560190 2.559617 3.811423 2.562486 7.229886 28 O 2.469671 4.521944 2.636806 2.630021 5.222051 29 P 3.262364 1.480957 5.195695 3.119231 8.458204 30 P 4.011482 5.921166 1.474101 3.251109 3.794309 31 P 1.586977 3.091498 3.481268 1.487262 6.068554 32 H 12.148962 13.150317 7.698536 9.993103 6.458193 33 H 7.680260 9.725290 3.932761 6.705603 2.498038 34 H 4.676816 6.201549 3.682663 2.704591 3.387175 35 H 5.485201 6.872467 2.504254 3.435854 2.718035 36 H 6.188159 8.303564 4.913246 4.950792 2.049802 37 H 7.256850 8.558245 5.342261 5.110081 3.310599 38 H 7.833027 9.086101 4.313502 5.659149 2.771671 39 H 9.065186 10.988077 5.865516 7.513047 2.069732 40 H 12.451572 13.526764 7.572291 10.901214 7.759261 41 H 11.246253 12.536610 6.474029 9.962244 6.794649 42 H 8.167826 9.930591 6.841391 6.556453 3.548274 43 H 10.043329 11.341067 6.379868 7.901617 3.977478 44 H 5.169115 3.424182 5.626946 4.756378 9.443327 45 H 3.834149 2.972135 4.554460 2.036118 7.231360 46 H 5.476408 7.493391 2.635088 5.320024 4.424486 47 H 0.988783 2.018382 5.576671 2.970575 7.872104 26 27 28 29 30 26 O 0.000000 27 O 4.604756 0.000000 28 O 2.525729 2.533573 0.000000 29 P 5.876979 1.653936 4.063489 0.000000 30 P 1.587788 3.736727 1.660079 5.235955 0.000000 31 P 3.307782 1.642379 1.596580 2.756692 2.890786 32 H 8.411161 11.134520 10.127325 12.036059 8.576838 33 H 3.820018 7.487356 5.399048 8.960736 3.821712 34 H 2.056255 5.001357 3.795226 5.786718 3.242141 35 H 2.084981 5.097962 3.841321 6.103974 2.666311 36 H 2.620891 6.989870 5.062215 8.016645 4.149476 37 H 4.068326 7.390944 6.240644 8.047288 5.278696 38 H 4.126766 7.339444 6.144047 8.237390 4.761763 39 H 4.873585 9.167113 7.258931 10.337208 5.760428 40 H 9.119633 11.091518 10.065642 12.273142 8.574912 41 H 7.972465 10.035407 8.802365 11.354627 7.330028 42 H 4.891569 8.890741 7.299393 9.658644 6.376168 43 H 6.148071 9.595007 8.308490 10.484950 6.831976 44 H 7.113740 2.848862 5.267988 2.164266 6.135286 45 H 4.999851 2.603715 4.121132 2.136728 4.760700 46 H 3.259245 5.151157 3.098747 6.785682 2.137769 47 H 5.081658 2.609926 3.307493 2.789527 4.851825 31 32 33 34 35 31 P 0.000000 32 H 10.711039 0.000000 33 H 6.677336 6.437164 0.000000 34 H 3.705912 8.212096 5.203051 0.000000 35 H 4.177169 6.763373 4.000688 1.782322 0.000000 36 H 5.544618 8.048467 4.339385 2.498195 3.068468 37 H 6.248616 6.705618 5.591646 2.591678 2.838410 38 H 6.527534 4.670380 4.167984 3.560593 2.363749 39 H 8.071781 5.318314 3.319298 5.066917 4.302683 40 H 11.048036 4.485474 6.199477 9.820969 8.067123 41 H 9.936014 5.267438 4.873741 8.972036 7.252669 42 H 7.497421 7.790776 6.013190 3.911052 4.509890 43 H 8.778886 3.230126 5.101749 5.628168 4.602831 44 H 4.396271 12.016901 9.545134 7.160248 6.990321 45 H 2.789019 10.481768 8.154232 4.282805 4.664451 46 H 4.643442 8.819743 3.166790 5.187689 4.319610 47 H 2.122967 12.785535 8.585499 5.290150 6.150330 36 37 38 39 40 36 H 0.000000 37 H 2.784932 0.000000 38 H 3.764394 2.409385 0.000000 39 H 3.493537 3.890287 3.046211 0.000000 40 H 9.746900 9.391081 6.995595 7.264980 0.000000 41 H 8.799302 8.893622 6.575965 6.603450 1.744081 42 H 2.450683 2.313941 4.055758 3.665224 10.514521 43 H 5.139550 3.716716 2.268468 2.833276 6.640596 44 H 9.405769 9.177765 8.873567 11.188346 11.785830 45 H 6.731331 6.219880 6.576223 8.938885 11.386768 46 H 5.351049 6.846102 5.851465 6.103626 7.842053 47 H 6.984751 7.824997 8.478864 9.896544 13.142232 41 42 43 44 45 41 H 0.000000 42 H 9.903803 0.000000 43 H 6.615126 4.566882 0.000000 44 H 10.996878 11.030675 11.023799 0.000000 45 H 10.643014 8.017401 8.768353 3.398661 0.000000 46 H 6.325008 7.639212 7.551489 7.325724 6.688287 47 H 11.989012 8.829450 10.712163 4.813948 3.661461 46 47 46 H 0.000000 47 H 6.351259 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.758692 -1.136376 -1.909926 2 6 0 3.208476 -0.651156 1.594031 3 6 0 -0.160711 1.708583 0.017632 4 6 0 4.511080 -1.782946 0.360601 5 6 0 5.332142 -2.725979 -0.293041 6 6 0 4.403805 -0.531124 -0.253059 7 6 0 1.030110 2.572693 0.405618 8 6 0 1.805731 3.128438 -0.805823 9 6 0 2.832944 2.009825 -1.050380 10 6 0 3.164391 1.601192 0.406031 11 7 0 5.538251 -3.967773 0.201186 12 7 0 5.948945 -2.373933 -1.438431 13 7 0 5.010991 -0.153696 -1.392594 14 7 0 3.753425 -1.841913 1.515525 15 7 0 3.548800 0.193050 0.550109 16 8 0 2.516532 4.306480 -0.471827 17 8 0 3.918410 2.427420 -1.813973 18 8 0 -6.170261 -2.452251 -1.494477 19 8 0 -4.788561 -0.622375 -2.503100 20 8 0 -0.747950 -0.632103 2.920489 21 8 0 -4.975106 0.904893 1.372648 22 8 0 -6.672397 -0.026122 -0.724366 23 8 0 -0.706859 -1.278546 0.379386 24 8 0 -3.291540 0.992364 -0.665912 25 8 0 1.983231 1.800470 1.160843 26 8 0 -0.771452 1.213243 1.237274 27 8 0 -4.494578 -1.179961 -0.033428 28 8 0 -2.801373 -0.244548 1.602743 29 15 0 -5.646682 -0.980992 -1.203288 30 15 0 -1.154851 -0.318475 1.404346 31 15 0 -3.840833 0.233211 0.489040 32 1 0 6.277871 -0.899727 -2.835813 33 1 0 2.542007 -0.310968 2.373195 34 1 0 -0.923194 2.288899 -0.508614 35 1 0 0.141307 0.862585 -0.604207 36 1 0 0.685926 3.384128 1.057331 37 1 0 1.162643 3.280503 -1.684539 38 1 0 2.300502 1.163280 -1.517867 39 1 0 3.973538 2.232526 0.792342 40 1 0 6.039655 -4.635659 -0.364872 41 1 0 4.992474 -4.288961 0.986064 42 1 0 1.872774 5.017896 -0.331208 43 1 0 4.482659 1.627624 -1.928383 44 1 0 -5.521828 -3.001939 -1.967637 45 1 0 -4.142390 0.088461 -2.279848 46 1 0 -0.327461 -1.506846 2.977005 47 1 0 -5.828600 0.871305 0.874539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2078201 0.0565253 0.0519020 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4056.4477895033 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67149458 A.U. after 11 cycles Convg = 0.7934D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001468043 RMS 0.000217500 Step number 58 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.70D-01 RLast= 1.27D-01 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00009 0.00154 0.00371 0.00450 0.00566 Eigenvalues --- 0.00674 0.00881 0.01233 0.01360 0.01501 Eigenvalues --- 0.01824 0.02032 0.02119 0.02200 0.02247 Eigenvalues --- 0.02381 0.02581 0.02802 0.02890 0.03029 Eigenvalues --- 0.03197 0.03358 0.03609 0.03881 0.04268 Eigenvalues --- 0.04596 0.05012 0.05136 0.05261 0.05300 Eigenvalues --- 0.05442 0.05532 0.05676 0.05852 0.06089 Eigenvalues --- 0.06162 0.06265 0.06478 0.07183 0.07513 Eigenvalues --- 0.07791 0.09462 0.10383 0.11940 0.12912 Eigenvalues --- 0.13169 0.13758 0.14156 0.14412 0.14897 Eigenvalues --- 0.15310 0.15457 0.15616 0.15863 0.15999 Eigenvalues --- 0.16002 0.16014 0.16071 0.16133 0.16271 Eigenvalues --- 0.16473 0.16662 0.16961 0.17454 0.17751 Eigenvalues --- 0.18675 0.19353 0.20056 0.20313 0.21003 Eigenvalues --- 0.22047 0.22129 0.22596 0.23659 0.23733 Eigenvalues --- 0.23887 0.24253 0.24685 0.24990 0.25034 Eigenvalues --- 0.25400 0.26097 0.26375 0.28138 0.28543 Eigenvalues --- 0.29781 0.31852 0.33901 0.33940 0.34073 Eigenvalues --- 0.34277 0.34471 0.34637 0.35752 0.37929 Eigenvalues --- 0.38907 0.39813 0.40247 0.41414 0.43197 Eigenvalues --- 0.44023 0.44248 0.44311 0.45537 0.47843 Eigenvalues --- 0.50074 0.51040 0.51154 0.51201 0.51748 Eigenvalues --- 0.52704 0.53591 0.54619 0.55564 0.56599 Eigenvalues --- 0.59556 0.61323 0.62241 0.64620 0.68956 Eigenvalues --- 0.73554 0.76219 0.76877 0.78393 0.80479 Eigenvalues --- 0.91898 0.93067 0.95834 0.98582 0.98895 Eigenvalues --- 0.99436 0.99709 0.99830 1.01187 1.08264 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.99051 0.00949 Cosine: 1.000 > 0.500 Length: 0.997 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.04759764 RMS(Int)= 0.00035516 Iteration 2 RMS(Cart)= 0.00142733 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52832 0.00000 -0.00000 -0.00002 -0.00002 2.52830 R2 2.52994 0.00007 -0.00000 -0.00000 -0.00000 2.52994 R3 2.05522 -0.00003 -0.00000 0.00002 0.00002 2.05523 R4 2.47910 0.00014 -0.00000 0.00002 0.00002 2.47912 R5 2.61731 -0.00003 0.00000 -0.00008 -0.00008 2.61723 R6 2.04144 -0.00001 -0.00000 0.00012 0.00012 2.04156 R7 2.87541 0.00059 0.00000 0.00081 0.00081 2.87622 R8 2.74231 -0.00001 0.00001 -0.00152 -0.00151 2.74080 R9 2.06584 0.00001 -0.00000 0.00009 0.00009 2.06594 R10 2.06457 0.00000 0.00000 0.00010 0.00010 2.06467 R11 2.66626 -0.00003 0.00000 0.00000 0.00000 2.66626 R12 2.64234 0.00004 -0.00000 0.00024 0.00024 2.64258 R13 2.61259 -0.00004 -0.00000 0.00002 0.00002 2.61261 R14 2.55553 0.00015 -0.00000 0.00022 0.00022 2.55575 R15 2.54679 -0.00007 0.00000 -0.00010 -0.00010 2.54669 R16 2.54213 0.00039 0.00000 0.00005 0.00005 2.54218 R17 2.60518 0.00020 0.00000 -0.00012 -0.00012 2.60506 R18 2.91412 0.00042 0.00001 -0.00017 -0.00016 2.91396 R19 2.72221 0.00021 0.00001 -0.00033 -0.00032 2.72189 R20 2.07149 0.00001 -0.00000 0.00003 0.00003 2.07152 R21 2.90691 -0.00051 -0.00001 0.00048 0.00046 2.90737 R22 2.67553 -0.00022 0.00000 -0.00001 -0.00001 2.67552 R23 2.07769 0.00000 -0.00000 0.00009 0.00009 2.07778 R24 2.92631 -0.00025 -0.00000 -0.00023 -0.00023 2.92608 R25 2.62916 -0.00024 -0.00000 -0.00010 -0.00011 2.62906 R26 2.08614 -0.00029 -0.00000 -0.00016 -0.00017 2.08597 R27 2.77178 0.00011 0.00000 -0.00027 -0.00027 2.77151 R28 2.67554 0.00001 0.00000 0.00019 0.00019 2.67573 R29 2.07228 -0.00000 0.00000 -0.00005 -0.00005 2.07223 R30 1.90656 0.00005 -0.00000 0.00007 0.00007 1.90663 R31 1.90579 0.00006 -0.00000 0.00007 0.00007 1.90586 R32 1.83246 -0.00002 -0.00000 -0.00002 -0.00002 1.83244 R33 1.86226 -0.00012 0.00000 -0.00021 -0.00020 1.86206 R34 3.00195 0.00020 0.00000 0.00012 0.00012 3.00206 R35 1.83849 0.00001 0.00000 0.00002 0.00002 1.83851 R36 3.02031 0.00032 -0.00000 0.00015 0.00015 3.02046 R37 1.86372 0.00073 -0.00000 0.00060 0.00059 1.86431 R38 3.02511 0.00036 -0.00000 0.00089 0.00089 3.02600 R39 1.83720 0.00008 -0.00000 0.00021 0.00021 1.83741 R40 2.99895 0.00005 0.00000 -0.00019 -0.00018 2.99877 R41 1.86853 0.00001 0.00000 0.00006 0.00006 1.86859 R42 2.79860 0.00007 -0.00000 0.00009 0.00009 2.79870 R43 2.78565 -0.00003 0.00000 -0.00015 -0.00015 2.78550 R44 2.81052 0.00035 0.00000 -0.00007 -0.00007 2.81044 R45 3.00048 0.00038 0.00001 -0.00105 -0.00104 2.99944 R46 3.12549 -0.00002 0.00000 -0.00024 -0.00024 3.12525 R47 3.10365 -0.00147 -0.00001 0.00131 0.00130 3.10495 R48 3.13710 -0.00015 -0.00001 0.00145 0.00144 3.13854 R49 3.01710 0.00072 -0.00001 0.00082 0.00081 3.01791 A1 2.24232 0.00009 0.00000 -0.00003 -0.00003 2.24229 A2 2.01906 -0.00006 0.00000 -0.00005 -0.00005 2.01901 A3 2.02180 -0.00003 -0.00000 0.00009 0.00008 2.02188 A4 1.98895 -0.00006 0.00000 -0.00001 -0.00001 1.98894 A5 2.19601 -0.00004 -0.00000 0.00015 0.00015 2.19616 A6 2.09819 0.00011 0.00000 -0.00017 -0.00016 2.09802 A7 1.88484 0.00016 -0.00001 0.00275 0.00273 1.88758 A8 1.94673 -0.00015 0.00000 -0.00052 -0.00052 1.94621 A9 1.94823 0.00022 -0.00000 0.00065 0.00064 1.94887 A10 1.86736 0.00008 0.00001 -0.00292 -0.00290 1.86445 A11 1.90752 -0.00025 -0.00000 0.00074 0.00074 1.90826 A12 1.90697 -0.00007 0.00000 -0.00079 -0.00078 1.90619 A13 2.02607 0.00003 0.00000 -0.00016 -0.00016 2.02591 A14 2.31503 -0.00003 -0.00000 0.00018 0.00018 2.31521 A15 1.94203 0.00000 0.00000 -0.00002 -0.00002 1.94201 A16 2.13310 0.00004 -0.00000 0.00021 0.00021 2.13330 A17 2.07769 0.00003 0.00000 0.00007 0.00007 2.07776 A18 2.07227 -0.00007 0.00000 -0.00028 -0.00028 2.07199 A19 2.19977 -0.00003 -0.00000 0.00008 0.00008 2.19985 A20 1.83607 -0.00003 0.00000 -0.00009 -0.00009 1.83598 A21 2.24729 0.00006 0.00000 0.00000 0.00001 2.24730 A22 1.98011 -0.00016 0.00000 -0.00118 -0.00117 1.97893 A23 1.92523 0.00018 -0.00000 -0.00039 -0.00039 1.92484 A24 1.90313 -0.00004 -0.00000 0.00083 0.00083 1.90395 A25 1.84654 -0.00012 0.00000 -0.00017 -0.00016 1.84637 A26 1.93714 0.00016 -0.00001 0.00122 0.00121 1.93836 A27 1.86802 -0.00002 0.00001 -0.00033 -0.00032 1.86770 A28 1.77082 -0.00009 0.00000 -0.00055 -0.00055 1.77027 A29 1.94663 0.00005 -0.00001 0.00059 0.00058 1.94721 A30 1.96439 0.00004 0.00000 0.00034 0.00034 1.96473 A31 1.88317 -0.00002 -0.00000 -0.00018 -0.00018 1.88299 A32 1.94346 0.00006 0.00000 -0.00036 -0.00035 1.94311 A33 1.94669 -0.00005 -0.00000 0.00007 0.00007 1.94676 A34 1.75717 0.00022 -0.00001 -0.00027 -0.00028 1.75689 A35 1.97140 -0.00010 -0.00001 -0.00016 -0.00016 1.97124 A36 1.87852 0.00004 -0.00000 0.00012 0.00011 1.87863 A37 2.01352 -0.00022 0.00001 0.00033 0.00034 2.01386 A38 1.87460 0.00000 -0.00001 -0.00012 -0.00013 1.87448 A39 1.95416 0.00008 0.00001 0.00006 0.00007 1.95423 A40 1.98430 -0.00030 0.00000 0.00037 0.00038 1.98467 A41 1.86054 -0.00003 -0.00001 -0.00060 -0.00062 1.85992 A42 1.91488 0.00003 -0.00000 0.00074 0.00074 1.91562 A43 1.87695 0.00019 -0.00000 -0.00062 -0.00062 1.87633 A44 1.90152 0.00007 0.00001 0.00027 0.00028 1.90179 A45 1.92487 0.00004 0.00001 -0.00024 -0.00022 1.92465 A46 2.06983 -0.00003 0.00000 -0.00061 -0.00061 2.06922 A47 2.08794 0.00004 0.00000 -0.00029 -0.00030 2.08764 A48 2.08837 -0.00002 0.00000 -0.00067 -0.00067 2.08770 A49 2.06695 0.00002 -0.00000 0.00010 0.00009 2.06704 A50 1.95355 -0.00015 0.00000 -0.00005 -0.00004 1.95350 A51 1.81205 0.00007 0.00000 -0.00001 -0.00001 1.81204 A52 1.84557 0.00003 -0.00000 0.00013 0.00012 1.84569 A53 2.20782 0.00019 -0.00000 -0.00061 -0.00061 2.20721 A54 2.22637 -0.00023 0.00000 0.00038 0.00038 2.22675 A55 1.88741 0.00007 -0.00000 0.00030 0.00030 1.88771 A56 1.84090 -0.00039 0.00000 -0.00020 -0.00019 1.84071 A57 1.97443 0.00010 0.00000 -0.00049 -0.00049 1.97394 A58 1.90646 0.00057 0.00000 0.00005 0.00005 1.90651 A59 1.91907 -0.00015 -0.00001 0.00047 0.00046 1.91953 A60 1.89872 0.00001 0.00000 -0.00029 -0.00029 1.89843 A61 1.92616 -0.00007 -0.00001 0.00018 0.00018 1.92633 A62 2.11688 -0.00076 -0.00000 -0.00116 -0.00116 2.11571 A63 1.98097 -0.00107 -0.00000 -0.00096 -0.00096 1.98001 A64 2.18425 0.00030 0.00002 -0.00270 -0.00268 2.18157 A65 1.80873 0.00002 0.00000 -0.00014 -0.00014 1.80859 A66 2.01325 0.00027 0.00000 0.00013 0.00013 2.01338 A67 1.82123 -0.00007 -0.00000 -0.00013 -0.00013 1.82111 A68 2.08310 -0.00025 -0.00000 -0.00014 -0.00014 2.08296 A69 1.80105 0.00014 -0.00000 0.00036 0.00036 1.80141 A70 1.90846 -0.00010 0.00000 -0.00007 -0.00006 1.90840 A71 2.04169 0.00019 0.00001 -0.00197 -0.00195 2.03974 A72 1.80008 0.00002 0.00000 0.00051 0.00052 1.80059 A73 1.71898 -0.00029 -0.00003 0.00502 0.00499 1.72397 A74 2.07344 -0.00029 -0.00003 0.00276 0.00273 2.07618 A75 1.99712 0.00009 0.00001 -0.00128 -0.00127 1.99585 A76 1.78146 0.00029 0.00003 -0.00492 -0.00489 1.77657 A77 2.07181 0.00020 0.00000 0.00002 0.00002 2.07183 A78 1.83051 -0.00057 0.00000 -0.00099 -0.00099 1.82952 A79 1.77582 -0.00038 -0.00001 0.00173 0.00172 1.77754 A80 1.91684 0.00006 0.00000 0.00006 0.00006 1.91690 A81 2.04203 -0.00002 -0.00001 0.00054 0.00053 2.04256 A82 1.79628 0.00073 0.00001 -0.00171 -0.00170 1.79458 D1 -0.00378 0.00002 -0.00000 0.00020 0.00020 -0.00358 D2 3.14071 -0.00001 -0.00000 -0.00019 -0.00019 3.14051 D3 0.00064 -0.00003 0.00000 -0.00047 -0.00047 0.00018 D4 3.13934 0.00001 0.00000 -0.00008 -0.00007 3.13926 D5 0.01106 -0.00000 0.00000 0.00039 0.00039 0.01145 D6 -3.14015 -0.00002 0.00000 -0.00214 -0.00214 3.14089 D7 -0.01447 0.00003 -0.00001 -0.00062 -0.00063 -0.01511 D8 -3.07235 0.00013 0.00002 0.00059 0.00062 -3.07173 D9 3.13614 0.00005 -0.00001 0.00175 0.00174 3.13789 D10 0.07827 0.00015 0.00003 0.00296 0.00299 0.08126 D11 3.10695 -0.00022 0.00009 -0.02112 -0.02104 3.08591 D12 1.03893 -0.00009 0.00008 -0.01987 -0.01979 1.01915 D13 -1.00769 -0.00015 0.00007 -0.01974 -0.01966 -1.02735 D14 -1.12910 -0.00010 0.00009 -0.02329 -0.02320 -1.15230 D15 3.08607 0.00002 0.00009 -0.02204 -0.02195 3.06412 D16 1.03944 -0.00003 0.00008 -0.02190 -0.02182 1.01762 D17 1.00973 -0.00015 0.00010 -0.02422 -0.02412 0.98561 D18 -1.05829 -0.00002 0.00009 -0.02296 -0.02287 -1.08116 D19 -3.10491 -0.00008 0.00008 -0.02283 -0.02275 -3.12766 D20 -2.31332 -0.00011 -0.00032 0.05878 0.05845 -2.25487 D21 1.87213 -0.00007 -0.00032 0.05952 0.05920 1.93133 D22 -0.19071 0.00011 -0.00033 0.06169 0.06136 -0.12935 D23 3.12524 -0.00001 0.00000 -0.00023 -0.00023 3.12501 D24 0.00111 -0.00003 -0.00000 -0.00006 -0.00006 0.00105 D25 -0.02858 0.00003 0.00001 -0.00068 -0.00067 -0.02924 D26 3.13048 0.00001 0.00001 -0.00051 -0.00050 3.12998 D27 -0.00461 0.00003 0.00000 -0.00026 -0.00026 -0.00486 D28 3.12697 0.00007 0.00000 -0.00071 -0.00071 3.12626 D29 -3.13655 0.00000 -0.00000 0.00009 0.00008 -3.13646 D30 -0.00498 0.00004 -0.00001 -0.00036 -0.00036 -0.00534 D31 -3.13329 -0.00007 -0.00001 0.00043 0.00042 -3.13287 D32 -0.00347 -0.00002 0.00000 -0.00001 -0.00001 -0.00348 D33 3.01013 -0.00001 0.00002 -0.00298 -0.00295 3.00718 D34 0.15845 0.00004 -0.00002 0.00314 0.00312 0.16156 D35 -0.14887 0.00001 0.00003 -0.00315 -0.00312 -0.15199 D36 -3.00056 0.00006 -0.00002 0.00297 0.00295 -2.99761 D37 0.00260 0.00001 -0.00000 0.00009 0.00009 0.00269 D38 -3.12215 -0.00001 -0.00000 0.00026 0.00025 -3.12190 D39 0.00372 -0.00001 -0.00000 0.00049 0.00049 0.00421 D40 -3.12547 -0.00005 -0.00000 0.00105 0.00104 -3.12443 D41 0.01095 -0.00004 0.00001 0.00056 0.00056 0.01151 D42 3.06764 -0.00012 -0.00003 -0.00074 -0.00076 3.06687 D43 -3.14104 0.00000 0.00001 0.00009 0.00010 -3.14094 D44 -0.08435 -0.00008 -0.00003 -0.00120 -0.00123 -0.08558 D45 -1.55970 -0.00007 -0.00004 0.00230 0.00226 -1.55744 D46 2.72244 -0.00002 -0.00004 0.00255 0.00251 2.72496 D47 0.51912 -0.00003 -0.00003 0.00171 0.00168 0.52080 D48 0.55317 -0.00002 -0.00004 0.00101 0.00097 0.55413 D49 -1.44788 0.00003 -0.00004 0.00126 0.00122 -1.44665 D50 2.63199 0.00002 -0.00003 0.00042 0.00039 2.63238 D51 2.57351 -0.00003 -0.00003 0.00113 0.00110 2.57461 D52 0.57247 0.00002 -0.00003 0.00139 0.00136 0.57383 D53 -1.63085 0.00001 -0.00002 0.00055 0.00053 -1.63033 D54 1.93875 -0.00005 0.00010 -0.00177 -0.00167 1.93708 D55 -0.20930 0.00011 0.00010 -0.00002 0.00008 -0.20922 D56 -2.27621 -0.00001 0.00010 -0.00118 -0.00108 -2.27729 D57 -0.65613 -0.00013 -0.00003 -0.00169 -0.00172 -0.65785 D58 -2.81324 0.00004 -0.00003 -0.00184 -0.00187 -2.81511 D59 1.30377 -0.00002 -0.00004 -0.00190 -0.00194 1.30183 D60 1.39157 -0.00013 -0.00003 -0.00136 -0.00139 1.39018 D61 -0.76554 0.00004 -0.00003 -0.00151 -0.00154 -0.76708 D62 -2.93171 -0.00002 -0.00004 -0.00157 -0.00161 -2.93332 D63 -2.74984 -0.00016 -0.00003 -0.00161 -0.00164 -2.75149 D64 1.37624 0.00001 -0.00003 -0.00176 -0.00180 1.37444 D65 -0.78994 -0.00005 -0.00004 -0.00182 -0.00186 -0.79180 D66 -1.22729 -0.00012 -0.00005 -0.00055 -0.00060 -1.22789 D67 3.12551 -0.00003 -0.00005 -0.00010 -0.00015 3.12536 D68 0.98571 -0.00007 -0.00005 0.00042 0.00037 0.98608 D69 2.62641 0.00028 0.00007 0.00076 0.00083 2.62724 D70 0.56148 0.00023 0.00009 0.00170 0.00179 0.56327 D71 -1.52274 0.00018 0.00008 0.00193 0.00201 -1.52073 D72 -1.52904 0.00019 0.00007 0.00056 0.00062 -1.52841 D73 2.68922 0.00015 0.00008 0.00150 0.00158 2.69080 D74 0.60500 0.00009 0.00007 0.00173 0.00180 0.60680 D75 0.66351 0.00014 0.00008 0.00078 0.00086 0.66437 D76 -1.40142 0.00009 0.00009 0.00173 0.00182 -1.39960 D77 2.79754 0.00004 0.00009 0.00195 0.00204 2.79959 D78 -3.10769 -0.00008 -0.00005 -0.00179 -0.00185 -3.10954 D79 1.16740 -0.00015 -0.00004 -0.00156 -0.00160 1.16580 D80 -0.98361 -0.00005 -0.00005 -0.00171 -0.00176 -0.98537 D81 -2.47410 0.00002 -0.00005 0.00056 0.00050 -2.47360 D82 0.76920 0.00013 -0.00001 0.00206 0.00205 0.77125 D83 -0.41864 -0.00007 -0.00007 -0.00038 -0.00045 -0.41909 D84 2.82467 0.00004 -0.00003 0.00112 0.00109 2.82576 D85 1.66769 0.00014 -0.00005 -0.00086 -0.00092 1.66677 D86 -1.37220 0.00024 -0.00001 0.00064 0.00062 -1.37157 D87 -0.22619 -0.00010 -0.00012 -0.00113 -0.00124 -0.22743 D88 -2.36029 0.00017 -0.00011 -0.00089 -0.00100 -2.36129 D89 1.85153 -0.00006 -0.00012 -0.00072 -0.00084 1.85069 D90 0.63565 -0.00004 0.00000 0.00189 0.00190 0.63755 D91 2.94477 -0.00016 0.00000 0.00169 0.00169 2.94646 D92 -1.24450 -0.00018 0.00001 0.00159 0.00160 -1.24290 D93 -2.74773 0.00018 -0.00004 0.00245 0.00241 -2.74532 D94 1.26774 -0.00002 -0.00005 0.00251 0.00246 1.27021 D95 -0.85250 0.00015 -0.00004 0.00239 0.00234 -0.85015 D96 -0.11780 -0.00036 0.00038 -0.06022 -0.05984 -0.17765 D97 -2.42811 -0.00013 0.00040 -0.06292 -0.06252 -2.49063 D98 2.02959 -0.00036 0.00037 -0.05927 -0.05890 1.97069 D99 1.31541 0.00005 0.00003 -0.00398 -0.00394 1.31147 D100 -0.83253 0.00031 0.00003 -0.00324 -0.00322 -0.83574 D101 -2.69916 -0.00017 0.00002 -0.00169 -0.00167 -2.70083 D102 2.44413 -0.00011 0.00029 -0.04676 -0.04647 2.39766 D103 0.15260 -0.00017 0.00029 -0.04670 -0.04641 0.10619 D104 -2.06185 -0.00033 0.00027 -0.04270 -0.04243 -2.10428 D105 -3.09764 0.00009 0.00003 -0.00366 -0.00363 -3.10127 D106 1.29972 0.00004 0.00003 -0.00359 -0.00356 1.29616 D107 -0.93462 0.00031 0.00004 -0.00362 -0.00358 -0.93820 D108 1.27616 0.00017 -0.00001 0.00221 0.00220 1.27837 D109 -0.96861 0.00027 -0.00001 0.00282 0.00281 -0.96580 D110 3.12771 -0.00017 -0.00001 0.00318 0.00317 3.13088 D111 2.99287 0.00016 0.00015 -0.02904 -0.02890 2.96397 D112 -1.11106 0.00025 0.00015 -0.02875 -0.02861 -1.13967 D113 1.15188 0.00016 0.00015 -0.02983 -0.02968 1.12220 D114 -2.57883 -0.00020 -0.00020 0.03273 0.03253 -2.54630 D115 -0.29180 -0.00028 -0.00020 0.03462 0.03442 -0.25738 D116 1.81119 0.00031 -0.00020 0.03376 0.03356 1.84475 Item Value Threshold Converged? Maximum Force 0.001468 0.002500 YES RMS Force 0.000217 0.001667 YES Maximum Displacement 0.174350 0.010000 NO RMS Displacement 0.047688 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360838 0.000000 3 C 6.843866 4.404067 0.000000 4 C 2.670319 2.121109 5.841710 0.000000 5 C 2.307196 3.517971 7.065510 1.410922 0.000000 6 C 2.224232 2.203415 5.090954 1.398392 2.383430 7 C 6.441617 4.067285 1.522029 5.576113 6.861268 8 C 5.921306 4.691236 2.560738 5.728365 6.855198 9 C 4.383578 3.769899 3.190096 4.381967 5.409447 10 C 4.426159 2.546275 3.348673 3.642445 4.889964 11 N 3.538649 4.286204 8.045200 2.419736 1.352444 12 N 1.337919 4.435484 7.490081 2.377656 1.347650 13 N 1.338785 3.523734 5.674318 2.445193 2.815844 14 N 4.031572 1.311892 5.491787 1.382532 2.558395 15 N 3.564019 1.384977 4.041318 2.205978 3.522961 16 O 6.497236 5.413190 3.762974 6.460833 7.576893 17 O 4.013712 4.647061 4.526002 4.776613 5.557172 18 O 11.988993 9.985449 7.491321 10.808397 11.509771 19 O 10.594235 8.960588 5.784431 9.781904 10.553172 20 O 7.974307 4.011232 3.758435 5.801546 7.031407 21 O 11.351449 8.230340 5.063025 9.813716 10.955174 22 O 12.521736 10.100578 6.790871 11.312200 12.251075 23 O 6.748913 4.052965 3.056018 5.130642 6.132629 24 O 9.368359 7.028349 3.295782 8.302482 9.355487 25 O 5.684110 2.773269 2.431320 4.456923 5.814571 26 O 7.596908 4.384713 1.450371 6.109104 7.395832 27 O 10.380225 7.820206 5.234172 8.959507 9.870743 28 O 9.207022 5.914411 3.661458 7.459419 8.591961 29 P 11.414208 9.237595 6.251466 10.256909 11.099694 30 P 7.615725 4.278881 2.647536 5.838851 7.018456 31 P 9.941018 7.108656 4.004430 8.512106 9.586926 32 H 1.087583 5.395099 7.509472 3.757626 3.270340 33 H 5.419761 1.080345 4.112277 3.177284 4.552731 34 H 7.652516 5.491047 1.093246 6.853750 8.030068 35 H 6.105945 4.083970 1.092578 5.211688 6.329130 36 H 7.415660 4.786931 2.146972 6.465902 7.793550 37 H 6.381627 5.513289 2.667774 6.407926 7.445752 38 H 4.175330 3.714745 2.947066 4.136924 5.083855 39 H 4.673789 3.088589 4.237915 4.074112 5.254621 40 H 3.834919 5.265903 8.877413 3.316604 2.037569 41 H 4.348742 4.097752 7.965310 2.627646 2.047987 42 H 7.448690 6.132476 3.901789 7.326937 8.481452 43 H 3.046028 4.383886 5.031995 4.108152 4.728522 44 H 11.417964 9.677185 7.438283 10.327025 10.935664 45 H 10.001993 8.317342 4.891835 9.222521 10.065885 46 H 7.674051 3.746110 4.377053 5.352333 6.492607 47 H 12.040830 9.097901 5.791038 10.599448 11.695510 6 7 8 9 10 6 C 0.000000 7 C 4.631989 0.000000 8 C 4.523309 1.542002 0.000000 9 C 3.093198 2.384328 1.538515 0.000000 10 C 2.552956 2.345076 2.376167 1.548414 0.000000 11 N 3.647666 7.946738 8.082602 6.681032 6.057425 12 N 2.681055 7.216386 6.918870 5.394096 5.192121 13 N 1.345266 5.150542 4.627237 3.091136 3.118771 14 N 2.295537 5.303780 5.821362 4.719042 3.664705 15 N 1.378537 3.467932 3.673499 2.524900 1.466618 16 O 5.196857 2.446915 1.415826 2.389495 2.915714 17 O 3.380958 3.645411 2.443640 1.391238 2.485999 18 O 10.790865 9.009828 9.805223 10.082783 10.351620 19 O 9.467895 7.277960 7.830963 8.236251 8.774140 20 O 5.902784 4.393728 5.816397 5.867439 5.040839 21 O 9.556486 6.304312 7.484390 8.242520 8.186329 22 O 11.065907 8.223446 9.094067 9.751522 10.026331 23 O 5.095416 4.198530 5.168775 4.966595 4.748406 24 O 7.833664 4.746927 5.574887 6.243728 6.572874 25 O 3.645881 1.440364 2.379313 2.377531 1.415938 26 O 5.637818 2.407378 3.805854 4.330972 4.028518 27 O 8.875655 6.713897 7.708339 8.065180 8.144052 28 O 7.354380 4.907355 6.206248 6.595629 6.307929 29 P 10.079288 7.756021 8.567543 9.019217 9.320006 30 P 5.707728 3.736676 5.025129 5.172290 4.760739 31 P 8.256673 5.414902 6.505766 7.075814 7.112092 32 H 3.212299 7.080053 6.354821 4.852263 5.144208 33 H 3.226775 3.801608 4.738986 4.144707 2.812238 34 H 6.042619 2.175304 2.879818 3.815700 4.249977 35 H 4.506638 2.176694 2.807991 2.951488 3.277145 36 H 5.556275 1.096201 2.189577 3.308207 3.122111 37 H 5.206294 2.210930 1.099516 2.192419 3.346312 38 H 2.985023 2.700378 2.148177 1.103849 2.153670 39 H 2.986007 2.987701 2.837502 2.178987 1.096579 40 H 4.419623 8.811657 8.855472 7.411227 6.910544 41 H 4.000704 7.944754 8.270544 6.964096 6.194769 42 H 6.099364 2.690247 1.949501 3.238680 3.725393 43 H 2.734020 4.272636 3.267747 1.907233 2.680316 44 H 10.349947 8.953151 9.669860 9.811689 10.116999 45 H 8.809354 6.364306 6.897557 7.381816 7.949077 46 H 5.672481 4.982943 6.309029 6.132310 5.239795 47 H 10.330060 7.082103 8.166041 8.947653 9.002783 11 12 13 14 15 11 N 0.000000 12 N 2.323082 0.000000 13 N 4.167303 2.410636 0.000000 14 N 3.071716 3.718810 3.590223 0.000000 15 N 4.625381 4.037704 2.456052 2.261597 0.000000 16 O 8.834048 7.572820 5.193154 6.577292 4.361111 17 O 6.899321 5.228026 2.835856 5.417015 3.273879 18 O 11.848679 12.078527 11.405459 10.319267 10.252153 19 O 11.153814 10.931365 9.896127 9.483424 8.915802 20 O 7.461478 8.026099 7.071025 4.702405 4.831345 21 O 11.528749 11.667493 10.367472 9.033611 8.522658 22 O 12.782415 12.819217 11.695355 10.734537 10.267576 23 O 6.692773 6.871536 5.984433 4.534397 4.409037 24 O 10.108394 9.836492 8.407669 7.843591 6.970369 25 O 6.842757 6.316911 4.416818 4.063874 2.324902 26 O 8.200625 8.047587 6.477003 5.439214 4.470575 27 O 10.317098 10.540736 9.624311 8.329262 8.135987 28 O 9.105474 9.398099 8.290283 6.619911 6.367722 29 P 11.588519 11.646031 10.685274 9.753431 9.407743 30 P 7.610473 7.821113 6.682958 5.032965 4.715913 31 P 10.182073 10.245408 9.018858 7.843206 7.335487 32 H 4.379718 2.057673 2.060261 5.118209 4.484021 33 H 5.203267 5.512878 4.505748 2.132499 2.142650 34 H 9.031026 8.369241 6.491335 6.563039 5.056604 35 H 7.301306 6.706774 5.038703 5.003647 3.670400 36 H 8.849852 8.190956 6.102669 6.075181 4.316483 37 H 8.677011 7.415427 5.169089 6.573243 4.497365 38 H 6.308794 5.085658 3.020028 4.511231 2.603472 39 H 6.422093 5.486495 3.398211 4.143456 2.097327 40 H 1.008944 2.504648 4.711488 4.070560 5.509515 41 H 1.008537 3.233943 4.770745 2.794242 4.729290 42 H 9.719068 8.514093 6.142496 7.347399 5.182229 43 H 6.080364 4.291204 1.934974 4.942655 3.011476 44 H 11.243458 11.464653 10.919784 9.918773 9.922621 45 H 10.755222 10.422846 9.222693 8.937071 8.195652 46 H 6.781483 7.572633 6.899184 4.185683 4.752095 47 H 12.263668 12.366230 11.085306 9.869642 9.346155 16 17 18 19 20 16 O 0.000000 17 O 2.701877 0.000000 18 O 11.105242 11.242795 0.000000 19 O 9.106586 9.305707 2.504945 0.000000 20 O 6.759549 7.214372 7.255780 6.776011 0.000000 21 O 8.464741 9.571510 4.574973 4.167649 4.751968 22 O 10.218927 10.964232 2.594679 2.658623 6.993532 23 O 6.464231 6.240736 5.937313 5.067069 2.621136 24 O 6.744721 7.472886 4.562469 2.862411 4.682283 25 O 3.037556 3.603840 9.568298 8.080273 3.961284 26 O 4.832557 5.714369 7.066750 5.770444 2.498261 27 O 8.955371 9.338534 2.561325 2.549172 4.825215 28 O 7.316483 7.971241 5.080112 4.573581 2.476703 29 P 9.807923 10.208284 1.588624 1.598359 6.431501 30 P 6.171017 6.545950 6.193774 5.352589 1.601290 31 P 7.648362 8.392386 4.071036 3.250507 4.031125 32 H 6.845464 4.206903 12.608462 11.105112 8.946750 33 H 5.420694 5.188252 9.712243 8.774512 3.188605 34 H 3.994660 5.027959 7.194326 5.281089 4.512358 35 H 4.177052 4.252007 7.206996 5.502882 3.915704 36 H 2.559580 4.429547 9.388650 7.691504 4.623887 37 H 2.087261 2.886676 9.377311 7.239870 6.296041 38 H 3.319902 2.074386 9.231096 7.415406 5.581879 39 H 2.829976 2.615641 11.404818 9.808902 5.797477 40 H 9.611082 7.516421 12.373371 11.710641 8.383346 41 H 9.062373 7.356502 11.487387 10.964888 6.919875 42 H 0.969688 3.618847 11.102308 9.065108 6.983833 43 H 3.627896 0.985358 11.434685 9.603449 7.363620 44 H 11.016106 10.921849 0.972896 2.547014 7.263845 45 H 8.150663 8.460853 3.344196 0.986553 6.255158 46 H 7.287411 7.424867 7.429331 7.124218 0.972313 47 H 9.163804 10.243796 4.098156 3.834490 5.679131 21 22 23 24 25 21 O 0.000000 22 O 2.855077 0.000000 23 O 4.901760 6.220773 0.000000 24 O 2.645227 3.531174 3.596119 0.000000 25 O 6.974742 9.027354 4.110283 5.634145 0.000000 26 O 4.178175 6.311757 2.637701 3.136975 2.808865 27 O 2.559690 2.559491 3.846121 2.563087 7.215851 28 O 2.471653 4.523149 2.636319 2.630789 5.181958 29 P 3.262179 1.481006 5.228680 3.117092 8.450905 30 P 4.003685 5.926882 1.474022 3.243938 3.738649 31 P 1.586879 3.092507 3.491127 1.487223 6.042095 32 H 12.105554 13.151157 7.589657 9.991898 6.458551 33 H 7.566899 9.645243 3.856777 6.650567 2.495549 34 H 4.705043 6.240943 3.704634 2.750966 3.386307 35 H 5.474906 6.877620 2.496572 3.432558 2.728582 36 H 6.195737 8.322763 4.903460 4.979356 2.049434 37 H 7.306543 8.632001 5.313733 5.176456 3.310551 38 H 7.819154 9.105717 4.235705 5.673417 2.769981 39 H 9.027894 10.982806 5.790746 7.518412 2.069644 40 H 12.334048 13.444970 7.461882 10.844412 7.758111 41 H 11.112542 12.435932 6.369463 9.894015 6.793887 42 H 8.220372 10.001303 6.817294 6.623784 3.548155 43 H 10.029780 11.366374 6.288452 7.922097 3.976639 44 H 5.168669 3.424266 5.672058 4.752218 9.446577 45 H 3.830639 2.973256 4.570494 2.029407 7.238822 46 H 5.451729 7.486096 2.637650 5.307845 4.358381 47 H 0.988817 2.019672 5.588363 2.968705 7.833072 26 27 28 29 30 26 O 0.000000 27 O 4.597166 0.000000 28 O 2.520906 2.532733 0.000000 29 P 5.859526 1.653810 4.062472 0.000000 30 P 1.587235 3.753593 1.660841 5.248027 0.000000 31 P 3.283071 1.643069 1.597009 2.756292 2.889830 32 H 8.389400 11.101767 10.047726 12.035068 8.486696 33 H 3.795980 7.412957 5.289557 8.897356 3.726051 34 H 2.053459 5.057936 3.841545 5.836109 3.262734 35 H 2.084857 5.115980 3.842292 6.118398 2.659394 36 H 2.633593 7.019136 5.084947 8.043349 4.145535 37 H 4.070705 7.449366 6.269922 8.117894 5.265542 38 H 4.108268 7.342829 6.108096 8.258813 4.699896 39 H 4.864321 9.152488 7.211438 10.337788 5.692836 40 H 9.088968 10.990707 9.929899 12.198732 8.467460 41 H 7.942211 9.923221 8.658073 11.265266 7.222039 42 H 4.904135 8.948334 7.336682 9.725589 6.368132 43 H 6.132282 9.593387 8.263975 10.508331 6.760036 44 H 7.111636 2.847587 5.264469 2.164009 6.157112 45 H 4.977112 2.603281 4.115755 2.137061 4.761069 46 H 3.276874 5.152668 3.078919 6.786925 2.138589 47 H 5.041742 2.610111 3.309424 2.789847 4.847199 31 32 33 34 35 31 P 0.000000 32 H 10.674049 0.000000 33 H 6.589722 6.437219 0.000000 34 H 3.751366 8.228231 5.198332 0.000000 35 H 4.177325 6.762246 4.019823 1.781910 0.000000 36 H 5.566286 8.050498 4.335448 2.491003 3.069798 37 H 6.300384 6.709355 5.590093 2.605967 2.820665 38 H 6.519964 4.674616 4.165756 3.572436 2.352244 39 H 8.049164 5.319203 3.318833 5.070449 4.306807 40 H 10.948397 4.484721 6.199737 9.829682 8.077918 41 H 9.824327 5.267162 4.874672 8.977966 7.268399 42 H 7.551770 7.792478 6.010394 3.916369 4.501452 43 H 8.770428 3.232217 5.100636 5.639994 4.593657 44 H 4.394561 12.010966 9.500829 7.216545 7.017045 45 H 2.784742 10.512467 8.118817 4.326641 4.673099 46 H 4.628987 8.684275 3.031365 5.206934 4.326454 47 H 2.122701 12.756261 8.478889 5.317196 6.141648 36 37 38 39 40 36 H 0.000000 37 H 2.785812 0.000000 38 H 3.763427 2.409981 0.000000 39 H 3.493412 3.889529 3.046578 0.000000 40 H 9.745914 9.393186 6.997398 7.265112 0.000000 41 H 8.798186 8.895800 6.577643 6.603967 1.743804 42 H 2.453504 2.314385 4.056189 3.662782 10.514150 43 H 5.140082 3.716303 2.268858 2.833944 6.641164 44 H 9.438490 9.241887 8.896315 11.192895 11.713443 45 H 6.759703 6.296157 6.613857 8.961475 11.356479 46 H 5.343328 6.819190 5.773969 6.004636 7.685116 47 H 6.991817 7.881835 8.474699 9.867158 13.034171 41 42 43 44 45 41 H 0.000000 42 H 9.903497 0.000000 43 H 6.615880 4.566640 0.000000 44 H 10.914730 11.091224 11.043031 0.000000 45 H 10.598554 8.088045 8.814409 3.397928 0.000000 46 H 6.165659 7.613136 7.445955 7.341137 6.684235 47 H 11.863053 8.886902 10.710806 4.814940 3.658103 46 47 46 H 0.000000 47 H 6.331126 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.731724 -1.178249 -1.887661 2 6 0 3.151827 -0.660773 1.589875 3 6 0 -0.156589 1.763722 -0.013875 4 6 0 4.447998 -1.810979 0.366736 5 6 0 5.259255 -2.765992 -0.281735 6 6 0 4.369821 -0.555072 -0.243253 7 6 0 1.044175 2.605616 0.393498 8 6 0 1.842603 3.153888 -0.806369 9 6 0 2.851084 2.017091 -1.046550 10 6 0 3.160790 1.596152 0.411009 11 7 0 5.438249 -4.013218 0.209685 12 7 0 5.894636 -2.420745 -1.418949 13 7 0 4.996297 -0.184189 -1.374497 14 7 0 3.676435 -1.860738 1.512864 15 7 0 3.518423 0.180900 0.552881 16 8 0 2.572296 4.316261 -0.458517 17 8 0 3.951105 2.417759 -1.798189 18 8 0 -6.183747 -2.438278 -1.475535 19 8 0 -4.829262 -0.587613 -2.483084 20 8 0 -0.654657 -0.613685 2.854172 21 8 0 -4.931627 0.877553 1.417186 22 8 0 -6.675809 -0.026622 -0.654471 23 8 0 -0.649872 -1.235023 0.307750 24 8 0 -3.296877 0.999045 -0.658882 25 8 0 1.975174 1.812433 1.154257 26 8 0 -0.775942 1.247015 1.191526 27 8 0 -4.480848 -1.185362 -0.029601 28 8 0 -2.749820 -0.272599 1.578237 29 15 0 -5.658073 -0.970385 -1.171097 30 15 0 -1.104880 -0.297619 1.350333 31 15 0 -3.816742 0.221966 0.497718 32 1 0 6.265293 -0.947530 -2.806850 33 1 0 2.481231 -0.312074 2.361792 34 1 0 -0.912801 2.365125 -0.525388 35 1 0 0.134982 0.929824 -0.656780 36 1 0 0.706869 3.418683 1.046801 37 1 0 1.212054 3.322764 -1.691143 38 1 0 2.307391 1.182703 -1.522657 39 1 0 3.976449 2.211492 0.809184 40 1 0 5.931700 -4.687996 -0.355249 41 1 0 4.876520 -4.328470 0.985715 42 1 0 1.941073 5.039339 -0.320640 43 1 0 4.502106 1.608479 -1.909511 44 1 0 -5.543181 -2.978138 -1.970259 45 1 0 -4.178595 0.120084 -2.261534 46 1 0 -0.255278 -1.498880 2.902335 47 1 0 -5.795713 0.851600 0.937142 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2081012 0.0571104 0.0521564 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4064.1195074088 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67155835 A.U. after 12 cycles Convg = 0.2823D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001681088 RMS 0.000239146 Step number 59 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 1.96D-01 DXMaxT set to 5.66D-01 Eigenvalues --- 0.00001 0.00082 0.00318 0.00467 0.00555 Eigenvalues --- 0.00679 0.00886 0.00904 0.01273 0.01403 Eigenvalues --- 0.01821 0.02014 0.02116 0.02185 0.02247 Eigenvalues --- 0.02377 0.02557 0.02779 0.02876 0.03029 Eigenvalues --- 0.03207 0.03363 0.03693 0.03862 0.04275 Eigenvalues --- 0.04596 0.04913 0.05116 0.05289 0.05319 Eigenvalues --- 0.05467 0.05507 0.05725 0.05841 0.06090 Eigenvalues --- 0.06252 0.06376 0.06983 0.07380 0.07678 Eigenvalues --- 0.08098 0.09547 0.10370 0.11920 0.12912 Eigenvalues --- 0.13189 0.13630 0.13931 0.14751 0.14789 Eigenvalues --- 0.15294 0.15485 0.15590 0.15906 0.15977 Eigenvalues --- 0.16001 0.16006 0.16061 0.16130 0.16214 Eigenvalues --- 0.16527 0.16651 0.17275 0.17513 0.17791 Eigenvalues --- 0.18645 0.19263 0.19740 0.20483 0.20690 Eigenvalues --- 0.21845 0.22102 0.22671 0.23679 0.23722 Eigenvalues --- 0.23816 0.24221 0.24473 0.24977 0.25051 Eigenvalues --- 0.25793 0.25926 0.26612 0.28097 0.28664 Eigenvalues --- 0.29470 0.31081 0.33917 0.34048 0.34108 Eigenvalues --- 0.34252 0.34285 0.34553 0.35909 0.38770 Eigenvalues --- 0.38988 0.39979 0.41109 0.42198 0.43330 Eigenvalues --- 0.44024 0.44241 0.44671 0.44884 0.47608 Eigenvalues --- 0.50146 0.51132 0.51175 0.51737 0.52431 Eigenvalues --- 0.53498 0.53636 0.55374 0.55935 0.56442 Eigenvalues --- 0.61321 0.62231 0.64561 0.66907 0.67359 Eigenvalues --- 0.74540 0.76760 0.77398 0.78448 0.81041 Eigenvalues --- 0.91713 0.93872 0.97386 0.98633 0.98765 Eigenvalues --- 0.99472 0.99645 1.00887 1.01689 1.37646 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.04120 0.95880 Cosine: 0.949 > 0.500 Length: 0.845 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.20093130 RMS(Int)= 0.00477113 Iteration 2 RMS(Cart)= 0.01334489 RMS(Int)= 0.00002682 Iteration 3 RMS(Cart)= 0.00006728 RMS(Int)= 0.00001829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001829 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52830 0.00002 0.00002 0.00020 0.00021 2.52851 R2 2.52994 0.00006 0.00000 0.00046 0.00047 2.53040 R3 2.05523 -0.00004 -0.00002 0.00008 0.00006 2.05529 R4 2.47912 0.00016 -0.00002 0.00065 0.00063 2.47974 R5 2.61723 -0.00002 0.00008 -0.00045 -0.00037 2.61686 R6 2.04156 -0.00001 -0.00012 0.00072 0.00060 2.04216 R7 2.87622 0.00064 -0.00077 0.00380 0.00303 2.87924 R8 2.74080 0.00021 0.00145 -0.00406 -0.00261 2.73819 R9 2.06594 -0.00004 -0.00009 0.00151 0.00142 2.06735 R10 2.06467 -0.00005 -0.00010 0.00070 0.00060 2.06528 R11 2.66626 -0.00005 -0.00000 -0.00000 -0.00000 2.66626 R12 2.64258 -0.00002 -0.00023 0.00137 0.00114 2.64371 R13 2.61261 -0.00000 -0.00002 -0.00044 -0.00047 2.61213 R14 2.55575 0.00015 -0.00021 0.00145 0.00124 2.55699 R15 2.54669 -0.00003 0.00009 -0.00110 -0.00101 2.54568 R16 2.54218 0.00034 -0.00005 0.00133 0.00128 2.54347 R17 2.60506 0.00016 0.00012 -0.00034 -0.00022 2.60484 R18 2.91396 0.00047 0.00015 0.00287 0.00301 2.91697 R19 2.72189 0.00020 0.00031 -0.00032 -0.00003 2.72187 R20 2.07152 -0.00001 -0.00003 0.00040 0.00037 2.07189 R21 2.90737 -0.00047 -0.00045 -0.00173 -0.00217 2.90520 R22 2.67552 -0.00023 0.00001 -0.00150 -0.00149 2.67403 R23 2.07778 0.00001 -0.00009 0.00013 0.00004 2.07782 R24 2.92608 -0.00025 0.00023 -0.00024 -0.00000 2.92608 R25 2.62906 -0.00016 0.00010 -0.00009 0.00001 2.62907 R26 2.08597 -0.00027 0.00016 -0.00071 -0.00055 2.08542 R27 2.77151 0.00008 0.00026 0.00130 0.00156 2.77307 R28 2.67573 -0.00003 -0.00018 -0.00131 -0.00149 2.67425 R29 2.07223 -0.00000 0.00004 -0.00030 -0.00026 2.07198 R30 1.90663 0.00005 -0.00006 0.00051 0.00045 1.90707 R31 1.90586 0.00003 -0.00007 0.00073 0.00066 1.90652 R32 1.83244 -0.00002 0.00002 -0.00018 -0.00016 1.83228 R33 1.86206 -0.00003 0.00019 -0.00196 -0.00177 1.86028 R34 3.00206 0.00025 -0.00011 -0.00162 -0.00173 3.00033 R35 1.83851 -0.00000 -0.00002 -0.00022 -0.00024 1.83827 R36 3.02046 0.00023 -0.00015 0.00211 0.00197 3.02243 R37 1.86431 0.00059 -0.00057 0.00674 0.00617 1.87048 R38 3.02600 0.00036 -0.00085 0.00366 0.00281 3.02881 R39 1.83741 0.00014 -0.00020 0.00052 0.00032 1.83773 R40 2.99877 0.00019 0.00018 -0.00303 -0.00285 2.99592 R41 1.86859 -0.00004 -0.00006 0.00051 0.00045 1.86904 R42 2.79870 0.00004 -0.00009 0.00059 0.00050 2.79920 R43 2.78550 -0.00002 0.00014 -0.00129 -0.00114 2.78435 R44 2.81044 0.00030 0.00007 0.00227 0.00234 2.81278 R45 2.99944 0.00056 0.00100 -0.00134 -0.00034 2.99910 R46 3.12525 0.00011 0.00023 0.00111 0.00134 3.12659 R47 3.10495 -0.00168 -0.00125 -0.00048 -0.00173 3.10322 R48 3.13854 -0.00035 -0.00138 0.00642 0.00504 3.14358 R49 3.01791 0.00063 -0.00078 0.00735 0.00657 3.02448 A1 2.24229 0.00009 0.00003 -0.00029 -0.00026 2.24203 A2 2.01901 -0.00006 0.00005 -0.00070 -0.00065 2.01836 A3 2.02188 -0.00004 -0.00008 0.00100 0.00091 2.02279 A4 1.98894 -0.00009 0.00001 -0.00019 -0.00017 1.98877 A5 2.19616 -0.00004 -0.00015 -0.00083 -0.00100 2.19515 A6 2.09802 0.00013 0.00016 0.00086 0.00098 2.09900 A7 1.88758 0.00019 -0.00262 0.00643 0.00380 1.89138 A8 1.94621 -0.00017 0.00050 -0.01118 -0.01067 1.93554 A9 1.94887 0.00022 -0.00062 0.00884 0.00822 1.95710 A10 1.86445 0.00013 0.00279 0.00099 0.00379 1.86824 A11 1.90826 -0.00031 -0.00071 -0.00290 -0.00363 1.90463 A12 1.90619 -0.00007 0.00075 -0.00237 -0.00160 1.90459 A13 2.02591 0.00003 0.00015 -0.00087 -0.00071 2.02520 A14 2.31521 -0.00002 -0.00017 0.00063 0.00045 2.31567 A15 1.94201 -0.00000 0.00002 0.00023 0.00024 1.94225 A16 2.13330 0.00002 -0.00020 0.00123 0.00103 2.13433 A17 2.07776 0.00001 -0.00006 0.00048 0.00042 2.07818 A18 2.07199 -0.00003 0.00027 -0.00169 -0.00143 2.07056 A19 2.19985 0.00003 -0.00008 0.00048 0.00038 2.20023 A20 1.83598 -0.00001 0.00009 -0.00072 -0.00062 1.83536 A21 2.24730 -0.00002 -0.00001 0.00016 0.00013 2.24742 A22 1.97893 -0.00007 0.00112 -0.00660 -0.00545 1.97349 A23 1.92484 0.00016 0.00038 0.00752 0.00791 1.93275 A24 1.90395 -0.00008 -0.00079 0.00086 0.00006 1.90401 A25 1.84637 -0.00015 0.00016 -0.00300 -0.00288 1.84350 A26 1.93836 0.00016 -0.00116 0.00479 0.00362 1.94198 A27 1.86770 -0.00002 0.00031 -0.00339 -0.00307 1.86464 A28 1.77027 -0.00008 0.00052 -0.00389 -0.00340 1.76687 A29 1.94721 0.00003 -0.00056 0.00114 0.00058 1.94780 A30 1.96473 0.00003 -0.00032 0.00122 0.00091 1.96563 A31 1.88299 -0.00001 0.00017 0.00090 0.00107 1.88406 A32 1.94311 0.00008 0.00034 -0.00073 -0.00037 1.94274 A33 1.94676 -0.00004 -0.00007 0.00094 0.00086 1.94762 A34 1.75689 0.00021 0.00027 0.00161 0.00185 1.75874 A35 1.97124 -0.00007 0.00016 -0.00095 -0.00079 1.97045 A36 1.87863 0.00005 -0.00011 -0.00028 -0.00038 1.87825 A37 2.01386 -0.00023 -0.00033 0.00083 0.00052 2.01438 A38 1.87448 0.00000 0.00012 0.00058 0.00070 1.87518 A39 1.95423 0.00007 -0.00007 -0.00150 -0.00158 1.95266 A40 1.98467 -0.00025 -0.00036 -0.00187 -0.00222 1.98245 A41 1.85992 -0.00002 0.00059 -0.00071 -0.00014 1.85978 A42 1.91562 -0.00001 -0.00071 0.00543 0.00472 1.92034 A43 1.87633 0.00018 0.00060 0.00000 0.00060 1.87694 A44 1.90179 0.00006 -0.00027 -0.00121 -0.00148 1.90031 A45 1.92465 0.00005 0.00021 -0.00182 -0.00160 1.92305 A46 2.06922 -0.00003 0.00058 -0.00357 -0.00309 2.06612 A47 2.08764 0.00003 0.00028 -0.00135 -0.00117 2.08647 A48 2.08770 -0.00001 0.00064 -0.00395 -0.00342 2.08428 A49 2.06704 0.00002 -0.00009 0.00082 0.00072 2.06776 A50 1.95350 -0.00018 0.00004 -0.00060 -0.00055 1.95295 A51 1.81204 0.00007 0.00001 -0.00010 -0.00008 1.81196 A52 1.84569 0.00004 -0.00012 0.00074 0.00061 1.84630 A53 2.20721 0.00024 0.00059 0.00044 0.00095 2.20816 A54 2.22675 -0.00029 -0.00037 -0.00284 -0.00327 2.22348 A55 1.88771 0.00003 -0.00029 0.00270 0.00241 1.89012 A56 1.84071 -0.00030 0.00019 -0.00006 0.00013 1.84083 A57 1.97394 0.00014 0.00047 -0.00243 -0.00196 1.97197 A58 1.90651 0.00052 -0.00005 0.00546 0.00540 1.91192 A59 1.91953 -0.00013 -0.00044 0.00324 0.00280 1.92232 A60 1.89843 0.00001 0.00028 -0.00139 -0.00111 1.89732 A61 1.92633 -0.00003 -0.00017 0.00115 0.00089 1.92722 A62 2.11571 -0.00087 0.00112 -0.01044 -0.00933 2.10639 A63 1.98001 -0.00110 0.00092 -0.00602 -0.00510 1.97491 A64 2.18157 0.00066 0.00257 0.00227 0.00484 2.18641 A65 1.80859 0.00001 0.00013 -0.00101 -0.00088 1.80772 A66 2.01338 0.00024 -0.00013 0.00225 0.00212 2.01550 A67 1.82111 -0.00005 0.00012 -0.00134 -0.00122 1.81989 A68 2.08296 -0.00022 0.00013 -0.00126 -0.00112 2.08184 A69 1.80141 0.00016 -0.00035 0.00519 0.00484 1.80626 A70 1.90840 -0.00013 0.00006 -0.00348 -0.00342 1.90498 A71 2.03974 0.00025 0.00187 -0.00209 -0.00022 2.03952 A72 1.80059 0.00004 -0.00049 -0.00264 -0.00313 1.79747 A73 1.72397 -0.00052 -0.00478 0.01205 0.00726 1.73123 A74 2.07618 -0.00034 -0.00262 0.00597 0.00335 2.07953 A75 1.99585 0.00012 0.00122 -0.00285 -0.00163 1.99422 A76 1.77657 0.00043 0.00469 -0.01036 -0.00566 1.77091 A77 2.07183 0.00023 -0.00002 -0.00035 -0.00037 2.07146 A78 1.82952 -0.00055 0.00095 -0.00429 -0.00334 1.82618 A79 1.77754 -0.00055 -0.00165 0.00071 -0.00093 1.77661 A80 1.91690 0.00002 -0.00006 -0.00096 -0.00102 1.91588 A81 2.04256 0.00004 -0.00051 -0.00074 -0.00125 2.04131 A82 1.79458 0.00082 0.00163 0.00622 0.00785 1.80243 D1 -0.00358 0.00002 -0.00019 0.00478 0.00459 0.00101 D2 3.14051 0.00000 0.00019 0.00216 0.00235 -3.14032 D3 0.00018 -0.00001 0.00045 -0.00621 -0.00576 -0.00559 D4 3.13926 0.00001 0.00007 -0.00359 -0.00352 3.13574 D5 0.01145 -0.00001 -0.00038 0.00128 0.00091 0.01236 D6 3.14089 0.00000 0.00205 -0.01357 -0.01150 3.12939 D7 -0.01511 0.00005 0.00060 -0.00219 -0.00159 -0.01670 D8 -3.07173 0.00014 -0.00059 0.01778 0.01722 -3.05451 D9 3.13789 0.00004 -0.00167 0.01176 0.01008 -3.13522 D10 0.08126 0.00013 -0.00287 0.03173 0.02889 0.11015 D11 3.08591 -0.00030 0.02017 -0.05482 -0.03466 3.05125 D12 1.01915 -0.00017 0.01897 -0.05189 -0.03288 0.98627 D13 -1.02735 -0.00020 0.01885 -0.05265 -0.03379 -1.06114 D14 -1.15230 -0.00012 0.02224 -0.05607 -0.03385 -1.18614 D15 3.06412 0.00001 0.02104 -0.05313 -0.03206 3.03206 D16 1.01762 -0.00002 0.02092 -0.05389 -0.03297 0.98465 D17 0.98561 -0.00018 0.02313 -0.06084 -0.03775 0.94786 D18 -1.08116 -0.00005 0.02193 -0.05791 -0.03597 -1.11713 D19 -3.12766 -0.00008 0.02181 -0.05867 -0.03687 3.11865 D20 -2.25487 -0.00012 -0.05604 -0.02260 -0.07863 -2.33350 D21 1.93133 -0.00010 -0.05676 -0.01340 -0.07016 1.86117 D22 -0.12935 0.00007 -0.05883 -0.00961 -0.06844 -0.19779 D23 3.12501 -0.00002 0.00022 -0.00538 -0.00516 3.11985 D24 0.00105 -0.00003 0.00006 -0.00639 -0.00633 -0.00528 D25 -0.02924 0.00002 0.00064 -0.00749 -0.00685 -0.03610 D26 3.12998 0.00000 0.00048 -0.00850 -0.00802 3.12196 D27 -0.00486 0.00004 0.00025 0.00494 0.00519 0.00033 D28 3.12626 0.00009 0.00068 -0.00306 -0.00238 3.12388 D29 -3.13646 0.00001 -0.00008 0.00660 0.00652 -3.12994 D30 -0.00534 0.00006 0.00035 -0.00140 -0.00105 -0.00639 D31 -3.13287 -0.00007 -0.00040 0.00215 0.00175 -3.13112 D32 -0.00348 -0.00003 0.00001 0.00011 0.00012 -0.00336 D33 3.00718 -0.00001 0.00283 -0.01755 -0.01470 2.99248 D34 0.16156 0.00004 -0.00299 0.01622 0.01321 0.17478 D35 -0.15199 0.00001 0.00299 -0.01652 -0.01352 -0.16551 D36 -2.99761 0.00006 -0.00283 0.01724 0.01440 -2.98321 D37 0.00269 0.00001 -0.00009 0.00218 0.00209 0.00478 D38 -3.12190 -0.00001 -0.00024 0.00118 0.00094 -3.12096 D39 0.00421 -0.00002 -0.00047 0.00096 0.00049 0.00470 D40 -3.12443 -0.00008 -0.00100 0.01086 0.00987 -3.11456 D41 0.01151 -0.00007 -0.00054 0.00204 0.00150 0.01301 D42 3.06687 -0.00012 0.00073 -0.01802 -0.01726 3.04962 D43 -3.14094 -0.00001 -0.00010 -0.00625 -0.00635 3.13590 D44 -0.08558 -0.00007 0.00118 -0.02631 -0.02510 -0.11068 D45 -1.55744 -0.00009 -0.00216 0.01146 0.00928 -1.54816 D46 2.72496 -0.00004 -0.00241 0.01202 0.00961 2.73457 D47 0.52080 -0.00003 -0.00161 0.00888 0.00726 0.52806 D48 0.55413 -0.00003 -0.00093 0.01486 0.01393 0.56806 D49 -1.44665 0.00001 -0.00117 0.01543 0.01426 -1.43239 D50 2.63238 0.00003 -0.00037 0.01228 0.01190 2.64428 D51 2.57461 -0.00006 -0.00106 0.01156 0.01048 2.58509 D52 0.57383 -0.00001 -0.00130 0.01212 0.01081 0.58464 D53 -1.63033 -0.00000 -0.00050 0.00897 0.00846 -1.62187 D54 1.93708 0.00002 0.00160 -0.02530 -0.02371 1.91338 D55 -0.20922 0.00011 -0.00008 -0.01976 -0.01985 -0.22907 D56 -2.27729 0.00001 0.00103 -0.02212 -0.02110 -2.29839 D57 -0.65785 -0.00012 0.00165 -0.00611 -0.00446 -0.66231 D58 -2.81511 0.00006 0.00180 -0.00765 -0.00585 -2.82096 D59 1.30183 -0.00002 0.00186 -0.00490 -0.00303 1.29880 D60 1.39018 -0.00014 0.00133 -0.00630 -0.00497 1.38521 D61 -0.76708 0.00005 0.00148 -0.00784 -0.00636 -0.77344 D62 -2.93332 -0.00003 0.00154 -0.00509 -0.00355 -2.93687 D63 -2.75149 -0.00015 0.00158 -0.00500 -0.00342 -2.75490 D64 1.37444 0.00004 0.00172 -0.00653 -0.00481 1.36963 D65 -0.79180 -0.00004 0.00179 -0.00378 -0.00200 -0.79380 D66 -1.22789 -0.00011 0.00058 -0.03287 -0.03232 -1.26020 D67 3.12536 -0.00002 0.00014 -0.02932 -0.02916 3.09620 D68 0.98608 -0.00008 -0.00035 -0.02961 -0.02996 0.95612 D69 2.62724 0.00028 -0.00080 -0.00651 -0.00731 2.61994 D70 0.56327 0.00022 -0.00171 -0.00498 -0.00669 0.55658 D71 -1.52073 0.00017 -0.00193 -0.00535 -0.00727 -1.52800 D72 -1.52841 0.00022 -0.00060 -0.00615 -0.00675 -1.53516 D73 2.69080 0.00015 -0.00151 -0.00462 -0.00613 2.68467 D74 0.60680 0.00010 -0.00173 -0.00499 -0.00671 0.60009 D75 0.66437 0.00014 -0.00083 -0.00706 -0.00789 0.65648 D76 -1.39960 0.00007 -0.00174 -0.00553 -0.00727 -1.40687 D77 2.79959 0.00003 -0.00196 -0.00590 -0.00785 2.79173 D78 -3.10954 -0.00009 0.00177 -0.03064 -0.02888 -3.13842 D79 1.16580 -0.00016 0.00154 -0.03262 -0.03107 1.13472 D80 -0.98537 -0.00003 0.00169 -0.03282 -0.03113 -1.01651 D81 -2.47360 0.00001 -0.00048 0.02956 0.02910 -2.44450 D82 0.77125 0.00009 -0.00196 0.05362 0.05166 0.82291 D83 -0.41909 -0.00005 0.00043 0.02759 0.02802 -0.39106 D84 2.82576 0.00004 -0.00105 0.05165 0.05058 2.87634 D85 1.66677 0.00015 0.00088 0.02474 0.02563 1.69240 D86 -1.37157 0.00024 -0.00060 0.04880 0.04819 -1.32338 D87 -0.22743 -0.00009 0.00119 0.01631 0.01751 -0.20992 D88 -2.36129 0.00012 0.00096 0.01892 0.01989 -2.34140 D89 1.85069 -0.00009 0.00081 0.02140 0.02221 1.87290 D90 0.63755 -0.00005 -0.00182 -0.06331 -0.06513 0.57242 D91 2.94646 -0.00015 -0.00162 -0.06416 -0.06578 2.88068 D92 -1.24290 -0.00021 -0.00153 -0.06814 -0.06968 -1.31258 D93 -2.74532 0.00014 -0.00231 0.05196 0.04966 -2.69567 D94 1.27021 -0.00003 -0.00236 0.05077 0.04840 1.31861 D95 -0.85015 0.00014 -0.00225 0.05192 0.04967 -0.80048 D96 -0.17765 -0.00032 0.05738 -0.15194 -0.09457 -0.27222 D97 -2.49063 -0.00009 0.05994 -0.15610 -0.09616 -2.58679 D98 1.97069 -0.00040 0.05647 -0.14803 -0.09155 1.87914 D99 1.31147 0.00009 0.00378 -0.01823 -0.01445 1.29702 D100 -0.83574 0.00036 0.00308 -0.01320 -0.01011 -0.84586 D101 -2.70083 -0.00017 0.00160 -0.01885 -0.01725 -2.71808 D102 2.39766 -0.00011 0.04455 -0.11761 -0.07306 2.32460 D103 0.10619 -0.00023 0.04450 -0.11698 -0.07248 0.03371 D104 -2.10428 -0.00053 0.04068 -0.10847 -0.06778 -2.17206 D105 -3.10127 0.00021 0.00348 -0.04017 -0.03670 -3.13797 D106 1.29616 0.00016 0.00341 -0.04043 -0.03702 1.25914 D107 -0.93820 0.00040 0.00343 -0.04018 -0.03674 -0.97495 D108 1.27837 0.00018 -0.00211 0.01979 0.01769 1.29605 D109 -0.96580 0.00025 -0.00269 0.02370 0.02101 -0.94479 D110 3.13088 -0.00031 -0.00304 0.02134 0.01829 -3.13401 D111 2.96397 0.00026 0.02770 -0.05912 -0.03142 2.93255 D112 -1.13967 0.00028 0.02743 -0.05514 -0.02771 -1.16738 D113 1.12220 0.00026 0.02846 -0.05724 -0.02878 1.09343 D114 -2.54630 -0.00015 -0.03119 0.06853 0.03734 -2.50896 D115 -0.25738 -0.00028 -0.03300 0.06814 0.03514 -0.22224 D116 1.84475 0.00036 -0.03218 0.07104 0.03886 1.88362 Item Value Threshold Converged? Maximum Force 0.001681 0.002500 YES RMS Force 0.000239 0.001667 YES Maximum Displacement 0.786953 0.010000 NO RMS Displacement 0.204212 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361350 0.000000 3 C 6.865905 4.366684 0.000000 4 C 2.671204 2.121096 5.836970 0.000000 5 C 2.307326 3.518054 7.071518 1.410922 0.000000 6 C 2.224583 2.203674 5.094458 1.398993 2.383408 7 C 6.459662 4.048313 1.523630 5.577198 6.868410 8 C 5.944369 4.680536 2.558811 5.735157 6.867794 9 C 4.407624 3.761418 3.177683 4.390338 5.423009 10 C 4.424528 2.547453 3.343309 3.641876 4.888599 11 N 3.538650 4.288209 8.049652 2.420992 1.353102 12 N 1.338030 4.435125 7.506897 2.377488 1.347115 13 N 1.339031 3.524615 5.693482 2.446572 2.816363 14 N 4.032149 1.312224 5.466162 1.382282 2.558421 15 N 3.564249 1.384783 4.023320 2.205845 3.522569 16 O 6.502841 5.409499 3.763943 6.461390 7.578612 17 O 4.028024 4.647441 4.513347 4.784144 5.566697 18 O 12.500044 10.239981 7.530521 11.243332 12.041592 19 O 11.145171 9.209419 5.810831 10.229848 11.102269 20 O 7.778456 3.824460 3.724830 5.585369 6.803734 21 O 11.464866 8.139553 5.085281 9.832710 11.022460 22 O 12.910871 10.205035 6.850462 11.586583 12.610400 23 O 6.920062 4.277271 3.044775 5.355771 6.349242 24 O 9.660917 7.117910 3.353233 8.514420 9.619776 25 O 5.692685 2.769504 2.439310 4.461205 5.820780 26 O 7.576091 4.306098 1.448988 6.058020 7.353087 27 O 10.736338 7.985849 5.294408 9.253391 10.224414 28 O 9.272607 5.884838 3.683726 7.482297 8.634418 29 P 11.866758 9.426584 6.299201 10.617670 11.547068 30 P 7.630992 4.283885 2.639229 5.849973 7.029906 31 P 10.151253 7.143074 4.047653 8.651626 9.771572 32 H 1.087615 5.396011 7.539028 3.758510 3.270010 33 H 5.420633 1.080663 4.046419 3.177347 4.552831 34 H 7.698661 5.457048 1.093996 6.861941 8.053531 35 H 6.144059 4.074203 1.092898 5.233481 6.361071 36 H 7.431658 4.773858 2.148560 6.467244 7.799219 37 H 6.417856 5.498233 2.666363 6.418775 7.466247 38 H 4.222714 3.696285 2.927525 4.152189 5.110572 39 H 4.643217 3.098039 4.240737 4.059276 5.232542 40 H 3.831962 5.265975 8.882366 3.315931 2.036529 41 H 4.348523 4.101043 7.960102 2.629349 2.048190 42 H 7.455912 6.141731 3.918034 7.336227 8.490093 43 H 3.059546 4.375641 5.019958 4.109571 4.734405 44 H 12.004791 10.024091 7.482589 10.861130 11.572626 45 H 10.475617 8.500664 4.896935 9.589721 10.522498 46 H 7.544226 3.705106 4.375791 5.228403 6.336421 47 H 12.224517 9.046018 5.815251 10.678933 11.836092 6 7 8 9 10 6 C 0.000000 7 C 4.638542 0.000000 8 C 4.534376 1.543595 0.000000 9 C 3.106428 2.381350 1.537367 0.000000 10 C 2.551541 2.345142 2.377101 1.548414 0.000000 11 N 3.648821 7.953003 8.094572 6.693769 6.057651 12 N 2.680710 7.230306 6.938076 5.413774 5.190078 13 N 1.345944 5.167291 4.648614 3.115524 3.116997 14 N 2.296021 5.292387 5.817248 4.717055 3.665357 15 N 1.378422 3.461293 3.671731 2.523753 1.467443 16 O 5.198320 2.448103 1.415037 2.388850 2.913816 17 O 3.389461 3.644090 2.442031 1.391241 2.486408 18 O 11.178074 9.037113 9.867441 10.262024 10.535094 19 O 9.877108 7.281154 7.886453 8.433737 8.956056 20 O 5.721094 4.393090 5.780195 5.762945 4.961091 21 O 9.587689 6.243098 7.476541 8.258038 8.138355 22 O 11.326257 8.216149 9.148724 9.895230 10.118577 23 O 5.294965 4.269858 5.203748 5.035030 4.910301 24 O 8.044013 4.752412 5.629687 6.368896 6.664970 25 O 3.651137 1.440349 2.378007 2.376791 1.415150 26 O 5.600965 2.410891 3.805360 4.304274 4.004243 27 O 9.150195 6.754112 7.780995 8.213114 8.285918 28 O 7.388465 4.914229 6.223222 6.613325 6.320231 29 P 10.410783 7.769008 8.628353 9.186552 9.466749 30 P 5.725268 3.766038 5.032287 5.166864 4.794160 31 P 8.397020 5.411378 6.540670 7.154409 7.162114 32 H 3.213160 7.103334 6.383375 4.880596 5.143486 33 H 3.227533 3.766092 4.716625 4.126990 2.815805 34 H 6.060950 2.169661 2.883813 3.816848 4.249371 35 H 4.531426 2.184178 2.795948 2.935643 3.285664 36 H 5.563029 1.096396 2.193740 3.309874 3.127513 37 H 5.223026 2.213003 1.099536 2.191150 3.347498 38 H 3.010365 2.694578 2.146673 1.103558 2.153988 39 H 2.965028 2.996563 2.845737 2.182341 1.096444 40 H 4.418361 8.817790 8.866539 7.422206 6.908540 41 H 4.002638 7.946453 8.277821 6.972101 6.197067 42 H 6.107784 2.707971 1.950355 3.238301 3.735269 43 H 2.734371 4.266724 3.265689 1.906658 2.666487 44 H 10.816727 9.005460 9.742868 10.019431 10.356340 45 H 9.151265 6.341905 6.933999 7.547306 8.087559 46 H 5.585575 5.053376 6.335013 6.102287 5.273466 47 H 10.413897 7.017611 8.161275 8.987611 8.975974 11 12 13 14 15 11 N 0.000000 12 N 2.322205 0.000000 13 N 4.168372 2.410806 0.000000 14 N 3.073634 3.718395 3.591359 0.000000 15 N 4.626533 4.037061 2.456633 2.261581 0.000000 16 O 8.836224 7.576658 5.197757 6.575200 4.360156 17 O 6.909138 5.240245 2.849706 5.420339 3.276392 18 O 12.425127 12.641412 11.831238 10.674790 10.521616 19 O 11.735082 11.525070 10.357600 9.836072 9.192695 20 O 7.223849 7.806979 6.899552 4.479918 4.676473 21 O 11.593133 11.776626 10.448910 8.982071 8.486336 22 O 13.159103 13.229409 12.015111 10.916811 10.418038 23 O 6.919338 7.062867 6.153768 4.773925 4.602043 24 O 10.375692 10.136015 8.660389 7.986279 7.100992 25 O 6.850041 6.324486 4.424624 4.064225 2.325460 26 O 8.153966 8.017162 6.457577 5.366625 4.418875 27 O 10.687844 10.920233 9.930957 8.559186 8.327646 28 O 9.144392 9.458794 8.346840 6.605784 6.371055 29 P 12.063221 12.132775 11.063858 10.029817 9.627058 30 P 7.621596 7.833541 6.702320 5.036488 4.730051 31 P 10.369580 10.460659 9.196424 7.921589 7.409364 32 H 4.378647 2.057384 2.061086 5.118849 4.484993 33 H 5.205228 5.512659 4.507147 2.132535 2.143330 34 H 9.051500 8.408707 6.531391 6.543346 5.046963 35 H 7.334409 6.744777 5.072751 5.007440 3.672975 36 H 8.854345 8.202630 6.117972 6.066483 4.314813 37 H 8.696181 7.446483 5.201535 6.567551 4.494799 38 H 6.332452 5.125034 3.067369 4.505093 2.599350 39 H 6.403483 5.457937 3.367936 4.142870 2.096869 40 H 1.009180 2.501525 4.709696 4.070870 5.508264 41 H 1.008887 3.232443 4.772253 2.797324 4.731471 42 H 9.729398 8.521715 6.149585 7.357117 5.191500 43 H 6.086715 4.301947 1.944519 4.938898 3.003198 44 H 11.939626 12.120635 11.412732 10.380859 10.266580 45 H 11.232575 10.926027 9.619418 9.211099 8.414973 46 H 6.607979 7.416197 6.805673 4.079400 4.716316 47 H 12.407423 12.553042 11.224190 9.870212 9.347290 16 17 18 19 20 16 O 0.000000 17 O 2.703675 0.000000 18 O 11.119528 11.441714 0.000000 19 O 9.097962 9.528054 2.504182 0.000000 20 O 6.760886 7.102994 7.306788 6.789658 0.000000 21 O 8.405587 9.597221 4.589819 4.145466 4.744786 22 O 10.203138 11.129247 2.595854 2.658887 7.023233 23 O 6.521702 6.298307 5.988316 5.106290 2.621739 24 O 6.748087 7.607656 4.534403 2.811984 4.688745 25 O 3.027550 3.602043 9.685695 8.177384 3.949918 26 O 4.842216 5.689318 7.060067 5.734929 2.496186 27 O 8.990398 9.497040 2.559968 2.555424 4.867792 28 O 7.325502 7.989521 5.090526 4.560101 2.487565 29 P 9.811189 10.394955 1.587708 1.599399 6.465458 30 P 6.195881 6.535935 6.223421 5.357731 1.602775 31 P 7.644633 8.478599 4.066785 3.225723 4.042580 32 H 6.854164 4.224090 13.140603 11.684841 8.756869 33 H 5.415647 5.185795 9.857023 8.900468 3.018771 34 H 3.996463 5.029975 7.151043 5.209860 4.492838 35 H 4.167762 4.229062 7.364833 5.679869 3.837762 36 H 2.568146 4.435169 9.316096 7.570156 4.688771 37 H 2.087187 2.882561 9.423491 7.287245 6.249823 38 H 3.318927 2.073079 9.463796 7.689066 5.430929 39 H 2.837363 2.618978 11.567631 9.961062 5.751601 40 H 9.611611 7.523055 12.997118 12.340976 8.138635 41 H 9.064606 7.364014 12.031800 11.504093 6.677543 42 H 0.969602 3.612824 11.052677 8.973360 7.038754 43 H 3.621214 0.984420 11.710357 9.912554 7.217135 44 H 11.047371 11.146509 0.972770 2.523474 7.354929 45 H 8.124506 8.650330 3.339817 0.989815 6.227030 46 H 7.363525 7.385762 7.449105 7.128719 0.972483 47 H 9.095119 10.297288 4.120830 3.815357 5.679770 21 22 23 24 25 21 O 0.000000 22 O 2.870225 0.000000 23 O 4.910870 6.271427 0.000000 24 O 2.644678 3.537014 3.610068 0.000000 25 O 6.891265 9.052375 4.292545 5.676621 0.000000 26 O 4.140352 6.302351 2.639625 3.124156 2.804034 27 O 2.554488 2.557206 3.906487 2.562392 7.313951 28 O 2.472252 4.539281 2.636741 2.633824 5.196920 29 P 3.264117 1.481271 5.279487 3.098088 8.530767 30 P 3.997027 5.953244 1.473416 3.249698 3.806373 31 P 1.585371 3.103001 3.511380 1.488460 6.058790 32 H 12.248434 13.576484 7.740806 10.306322 6.468751 33 H 7.391715 9.637597 4.057235 6.650048 2.484929 34 H 4.746067 6.266811 3.620608 2.761440 3.386911 35 H 5.580319 7.062916 2.488630 3.608485 2.761183 36 H 6.058220 8.199438 4.970594 4.887628 2.047304 37 H 7.353908 8.722145 5.284607 5.252706 3.312459 38 H 7.884708 9.321147 4.267173 5.852524 2.773421 39 H 8.950167 11.038305 5.966068 7.586222 2.067730 40 H 12.425380 13.867615 7.669572 11.135126 7.764663 41 H 11.145168 12.770903 6.598963 10.129329 6.801869 42 H 8.158290 9.934434 6.866204 6.587835 3.556748 43 H 10.071551 11.586948 6.368293 8.096802 3.965744 44 H 5.194836 3.418927 5.752372 4.718931 9.618407 45 H 3.801704 2.997837 4.565894 1.965629 7.296386 46 H 5.408283 7.481795 2.650751 5.303047 4.465085 47 H 0.989055 2.036447 5.608559 2.961472 7.758855 26 27 28 29 30 26 O 0.000000 27 O 4.605421 0.000000 28 O 2.517061 2.542624 0.000000 29 P 5.847322 1.654521 4.068955 0.000000 30 P 1.587054 3.790435 1.663510 5.272369 0.000000 31 P 3.269197 1.642154 1.600484 2.751506 2.898914 32 H 8.377521 11.473563 10.124551 12.514053 8.501985 33 H 3.688174 7.488016 5.210168 8.975667 3.714746 34 H 2.055616 5.058911 3.852694 5.816661 3.229295 35 H 2.081291 5.279909 3.902597 6.294583 2.648447 36 H 2.654146 6.979427 5.072293 7.947903 4.189046 37 H 4.073249 7.520028 6.294343 8.184130 5.250412 38 H 4.066719 7.531276 6.130220 8.489219 4.666238 39 H 4.854116 9.276426 7.222646 10.456724 5.742614 40 H 9.042838 11.387214 9.975333 12.716207 8.472353 41 H 7.885879 10.266051 8.678872 11.703330 7.227268 42 H 4.943305 8.947019 7.358845 9.669470 6.412289 43 H 6.097480 9.799032 8.286181 10.761711 6.746757 44 H 7.125324 2.877930 5.301862 2.161791 6.216012 45 H 4.913089 2.595132 4.073853 2.144075 4.728469 46 H 3.299884 5.160419 3.048783 6.793000 2.141964 47 H 5.002208 2.607445 3.313566 2.795300 4.846740 31 32 33 34 35 31 P 0.000000 32 H 10.903941 0.000000 33 H 6.543123 6.438584 0.000000 34 H 3.770032 8.285617 5.129634 0.000000 35 H 4.311386 6.803382 3.982721 1.781765 0.000000 36 H 5.490747 8.071526 4.309835 2.471980 3.075397 37 H 6.357320 6.754089 5.557428 2.616740 2.797679 38 H 6.637675 4.728783 4.128430 3.573039 2.326924 39 H 8.079907 5.287721 3.346411 5.075829 4.318108 40 H 11.156466 4.480289 6.199700 9.853007 8.109242 41 H 9.984033 5.265727 4.877624 8.984593 7.292704 42 H 7.530981 7.799995 6.020172 3.925343 4.500364 43 H 8.883931 3.251025 5.089954 5.647203 4.579169 44 H 4.403854 12.609377 9.738289 7.153565 7.178900 45 H 2.744305 11.016052 8.184818 4.242954 4.828607 46 H 4.610608 8.552447 3.048984 5.194250 4.274606 47 H 2.120738 12.973041 8.332246 5.348118 6.267054 36 37 38 39 40 36 H 0.000000 37 H 2.787375 0.000000 38 H 3.759516 2.408714 0.000000 39 H 3.511820 3.896864 3.048082 0.000000 40 H 9.750409 9.412229 7.020327 7.243244 0.000000 41 H 8.799487 8.906439 6.590295 6.593877 1.742573 42 H 2.483752 2.306217 4.054274 3.683250 10.521645 43 H 5.138309 3.719752 2.278305 2.811510 6.645610 44 H 9.393401 9.274187 9.152345 11.416724 12.456882 45 H 6.616104 6.335616 6.855128 9.070372 11.876505 46 H 5.475267 6.809457 5.676957 6.081920 7.492799 47 H 6.831606 7.933572 8.577122 9.803774 13.212252 41 42 43 44 45 41 H 0.000000 42 H 9.915626 0.000000 43 H 6.619173 4.555809 0.000000 44 H 11.585334 11.048908 11.356750 0.000000 45 H 11.033503 7.986072 9.080275 3.369628 0.000000 46 H 5.987860 7.731364 7.373634 7.411962 6.649187 47 H 11.971652 8.799126 10.792646 4.841963 3.640189 46 47 46 H 0.000000 47 H 6.296863 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.967478 -0.848987 1.854525 2 6 0 -3.180162 -0.786940 -1.499337 3 6 0 0.147659 1.633563 -0.038274 4 6 0 -4.601947 -1.752293 -0.256089 5 6 0 -5.496130 -2.601427 0.429555 6 6 0 -4.494249 -0.447430 0.236775 7 6 0 -0.996081 2.491202 -0.565304 8 6 0 -1.798662 3.184703 0.556127 9 6 0 -2.858847 2.116584 0.870172 10 6 0 -3.155688 1.577105 -0.550544 11 7 0 -5.716559 -3.880126 0.045858 12 7 0 -6.169981 -2.121105 1.492538 13 7 0 -5.159481 0.058478 1.291806 14 7 0 -3.769788 -1.948655 -1.342209 15 7 0 -3.560806 0.166830 -0.570329 16 8 0 -2.468224 4.337290 0.081197 17 8 0 -3.955970 2.628032 1.555953 18 8 0 6.470120 -2.083266 1.670651 19 8 0 5.138805 -0.087646 2.389003 20 8 0 0.503159 -1.183282 -2.449367 21 8 0 4.840893 0.583575 -1.690899 22 8 0 6.817507 0.116663 0.337200 23 8 0 0.722628 -1.349993 0.157845 24 8 0 3.406817 1.042022 0.483400 25 8 0 -1.949587 1.684701 -1.282932 26 8 0 0.750382 0.938326 -1.157621 27 8 0 4.625607 -1.185521 0.139226 28 8 0 2.702092 -0.628087 -1.427393 29 15 0 5.875658 -0.718902 1.117530 30 15 0 1.078227 -0.611836 -1.066748 31 15 0 3.848036 0.079246 -0.562498 32 1 0 -6.533749 -0.509728 2.718902 33 1 0 -2.441814 -0.549913 -2.251995 34 1 0 0.927611 2.255992 0.410150 35 1 0 -0.192532 0.900473 0.697441 36 1 0 -0.597172 3.221715 -1.278961 37 1 0 -1.183724 3.409224 1.439542 38 1 0 -2.361892 1.308322 1.433722 39 1 0 -3.940750 2.178445 -1.024102 40 1 0 -6.264281 -4.474601 0.650047 41 1 0 -5.124893 -4.297811 -0.656513 42 1 0 -1.807590 5.028604 -0.079351 43 1 0 -4.555911 1.861122 1.700870 44 1 0 5.914111 -2.488867 2.358128 45 1 0 4.416080 0.517204 2.086413 46 1 0 0.185799 -2.094594 -2.328892 47 1 0 5.743903 0.679825 -1.299059 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2230390 0.0548175 0.0501541 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4051.9183349088 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67149553 A.U. after 15 cycles Convg = 0.7897D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002305299 RMS 0.000490299 Step number 60 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.88D-01 RLast= 3.55D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00001 0.00161 0.00436 0.00488 0.00543 Eigenvalues --- 0.00686 0.00846 0.00916 0.01276 0.01467 Eigenvalues --- 0.01821 0.02014 0.02116 0.02184 0.02251 Eigenvalues --- 0.02376 0.02562 0.02774 0.02875 0.03030 Eigenvalues --- 0.03265 0.03354 0.03688 0.03874 0.04286 Eigenvalues --- 0.04599 0.04852 0.05107 0.05285 0.05349 Eigenvalues --- 0.05462 0.05517 0.05734 0.05839 0.06085 Eigenvalues --- 0.06280 0.06392 0.06986 0.07397 0.07696 Eigenvalues --- 0.08054 0.09559 0.10375 0.11923 0.12983 Eigenvalues --- 0.13417 0.13631 0.13947 0.14761 0.14775 Eigenvalues --- 0.15283 0.15478 0.15571 0.15906 0.15991 Eigenvalues --- 0.16000 0.16005 0.16087 0.16166 0.16235 Eigenvalues --- 0.16538 0.16731 0.17261 0.17640 0.17865 Eigenvalues --- 0.18609 0.19209 0.19750 0.20526 0.20710 Eigenvalues --- 0.21679 0.22112 0.23047 0.23683 0.23724 Eigenvalues --- 0.23814 0.24253 0.24627 0.24998 0.25051 Eigenvalues --- 0.25838 0.25874 0.26544 0.28130 0.28702 Eigenvalues --- 0.29406 0.31682 0.33920 0.34049 0.34147 Eigenvalues --- 0.34235 0.34282 0.34616 0.35896 0.38760 Eigenvalues --- 0.39000 0.39978 0.41192 0.42604 0.43433 Eigenvalues --- 0.44029 0.44250 0.44631 0.45120 0.47780 Eigenvalues --- 0.50145 0.51133 0.51180 0.51736 0.52425 Eigenvalues --- 0.53497 0.53742 0.55501 0.55845 0.56443 Eigenvalues --- 0.61321 0.62231 0.64565 0.66726 0.69434 Eigenvalues --- 0.74375 0.76792 0.77329 0.78447 0.80709 Eigenvalues --- 0.91644 0.94108 0.97413 0.98608 0.98727 Eigenvalues --- 0.99470 0.99696 1.00824 1.01623 1.40525 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.36112 0.63888 Cosine: 0.965 > 0.500 Length: 0.991 GDIIS step was calculated using 2 of the last 11 vectors. Maximum step size ( 0.283) exceeded in Quadratic search. -- Step size scaled by 0.958 Iteration 1 RMS(Cart)= 0.16600985 RMS(Int)= 0.00215349 Iteration 2 RMS(Cart)= 0.00793385 RMS(Int)= 0.00000892 Iteration 3 RMS(Cart)= 0.00000931 RMS(Int)= 0.00000825 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000825 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52851 0.00006 -0.00013 -0.00003 -0.00016 2.52835 R2 2.53040 -0.00027 -0.00029 0.00003 -0.00025 2.53015 R3 2.05529 -0.00008 -0.00004 -0.00008 -0.00012 2.05518 R4 2.47974 0.00060 -0.00038 0.00033 -0.00006 2.47969 R5 2.61686 0.00027 0.00022 0.00017 0.00039 2.61725 R6 2.04216 -0.00022 -0.00037 -0.00003 -0.00040 2.04176 R7 2.87924 -0.00024 -0.00185 0.00171 -0.00015 2.87910 R8 2.73819 0.00121 0.00160 -0.00183 -0.00023 2.73796 R9 2.06735 -0.00017 -0.00087 0.00011 -0.00075 2.06660 R10 2.06528 -0.00024 -0.00037 -0.00030 -0.00067 2.06461 R11 2.66626 -0.00007 0.00000 -0.00011 -0.00011 2.66614 R12 2.64371 -0.00057 -0.00070 0.00005 -0.00064 2.64307 R13 2.61213 0.00041 0.00029 -0.00001 0.00029 2.61242 R14 2.55699 0.00005 -0.00076 0.00037 -0.00039 2.55660 R15 2.54568 0.00044 0.00062 0.00002 0.00064 2.54632 R16 2.54347 -0.00049 -0.00079 0.00035 -0.00043 2.54303 R17 2.60484 -0.00040 0.00013 0.00015 0.00028 2.60512 R18 2.91697 0.00019 -0.00184 0.00058 -0.00125 2.91572 R19 2.72187 -0.00031 0.00002 0.00010 0.00013 2.72199 R20 2.07189 -0.00033 -0.00023 -0.00009 -0.00032 2.07157 R21 2.90520 0.00018 0.00133 -0.00106 0.00027 2.90547 R22 2.67403 -0.00018 0.00091 -0.00029 0.00062 2.67465 R23 2.07782 -0.00001 -0.00002 0.00011 0.00008 2.07791 R24 2.92608 -0.00056 0.00000 -0.00040 -0.00041 2.92567 R25 2.62907 0.00052 -0.00000 -0.00046 -0.00046 2.62860 R26 2.08542 -0.00006 0.00034 -0.00060 -0.00026 2.08516 R27 2.77307 -0.00022 -0.00095 -0.00010 -0.00105 2.77201 R28 2.67425 -0.00007 0.00091 0.00058 0.00148 2.67573 R29 2.07198 0.00001 0.00016 -0.00009 0.00007 2.07204 R30 1.90707 -0.00004 -0.00027 0.00009 -0.00019 1.90689 R31 1.90652 -0.00020 -0.00041 0.00003 -0.00037 1.90615 R32 1.83228 -0.00001 0.00010 -0.00004 0.00006 1.83234 R33 1.86028 0.00088 0.00109 0.00010 0.00119 1.86147 R34 3.00033 0.00112 0.00106 0.00033 0.00139 3.00173 R35 1.83827 -0.00000 0.00014 -0.00001 0.00014 1.83841 R36 3.02243 -0.00134 -0.00120 0.00032 -0.00088 3.02155 R37 1.87048 -0.00106 -0.00378 0.00039 -0.00339 1.86709 R38 3.02881 -0.00021 -0.00172 0.00101 -0.00070 3.02810 R39 1.83773 0.00024 -0.00020 0.00024 0.00004 1.83777 R40 2.99592 0.00158 0.00175 0.00017 0.00191 2.99783 R41 1.86904 -0.00025 -0.00028 -0.00010 -0.00038 1.86867 R42 2.79920 -0.00033 -0.00031 0.00002 -0.00029 2.79891 R43 2.78435 0.00057 0.00070 -0.00001 0.00069 2.78504 R44 2.81278 -0.00029 -0.00143 -0.00033 -0.00176 2.81102 R45 2.99910 0.00067 0.00021 -0.00084 -0.00063 2.99847 R46 3.12659 0.00133 -0.00082 -0.00099 -0.00181 3.12478 R47 3.10322 -0.00148 0.00106 0.00011 0.00117 3.10439 R48 3.14358 -0.00226 -0.00309 0.00031 -0.00278 3.14080 R49 3.02448 -0.00231 -0.00402 0.00140 -0.00262 3.02186 A1 2.24203 0.00010 0.00016 0.00009 0.00025 2.24228 A2 2.01836 0.00008 0.00040 -0.00002 0.00038 2.01874 A3 2.02279 -0.00018 -0.00056 -0.00007 -0.00063 2.02216 A4 1.98877 -0.00064 0.00010 -0.00035 -0.00025 1.98852 A5 2.19515 0.00033 0.00062 -0.00017 0.00046 2.19562 A6 2.09900 0.00031 -0.00060 0.00049 -0.00009 2.09891 A7 1.89138 -0.00131 -0.00233 0.00144 -0.00088 1.89050 A8 1.93554 0.00093 0.00653 0.00190 0.00843 1.94396 A9 1.95710 -0.00028 -0.00504 0.00046 -0.00458 1.95252 A10 1.86824 0.00026 -0.00232 -0.00347 -0.00579 1.86245 A11 1.90463 0.00063 0.00222 0.00127 0.00350 1.90813 A12 1.90459 -0.00021 0.00098 -0.00175 -0.00078 1.90381 A13 2.02520 -0.00008 0.00044 -0.00006 0.00037 2.02557 A14 2.31567 0.00033 -0.00028 0.00027 -0.00001 2.31565 A15 1.94225 -0.00025 -0.00015 -0.00019 -0.00034 1.94191 A16 2.13433 -0.00010 -0.00063 0.00021 -0.00042 2.13391 A17 2.07818 -0.00023 -0.00025 0.00000 -0.00025 2.07792 A18 2.07056 0.00033 0.00087 -0.00023 0.00065 2.07121 A19 2.20023 0.00056 -0.00023 0.00015 -0.00008 2.20016 A20 1.83536 0.00039 0.00038 0.00012 0.00049 1.83586 A21 2.24742 -0.00095 -0.00008 -0.00026 -0.00033 2.24709 A22 1.97349 0.00091 0.00333 -0.00035 0.00297 1.97646 A23 1.93275 -0.00090 -0.00484 -0.00239 -0.00722 1.92552 A24 1.90401 -0.00008 -0.00003 0.00097 0.00093 1.90494 A25 1.84350 0.00002 0.00176 -0.00050 0.00126 1.84476 A26 1.94198 -0.00030 -0.00222 0.00171 -0.00051 1.94147 A27 1.86464 0.00031 0.00188 0.00051 0.00239 1.86702 A28 1.76687 -0.00000 0.00208 -0.00069 0.00140 1.76827 A29 1.94780 -0.00026 -0.00036 0.00004 -0.00031 1.94748 A30 1.96563 0.00013 -0.00056 0.00147 0.00092 1.96655 A31 1.88406 0.00013 -0.00065 -0.00106 -0.00172 1.88234 A32 1.94274 -0.00003 0.00023 0.00040 0.00063 1.94336 A33 1.94762 0.00002 -0.00053 -0.00029 -0.00082 1.94680 A34 1.75874 -0.00009 -0.00113 -0.00081 -0.00194 1.75680 A35 1.97045 0.00030 0.00048 -0.00063 -0.00015 1.97031 A36 1.87825 -0.00004 0.00024 0.00048 0.00071 1.87896 A37 2.01438 -0.00014 -0.00032 0.00056 0.00025 2.01463 A38 1.87518 -0.00012 -0.00043 -0.00046 -0.00089 1.87429 A39 1.95266 0.00006 0.00096 0.00072 0.00168 1.95434 A40 1.98245 -0.00087 0.00136 -0.00066 0.00070 1.98315 A41 1.85978 0.00032 0.00009 -0.00125 -0.00117 1.85861 A42 1.92034 -0.00024 -0.00289 0.00006 -0.00282 1.91751 A43 1.87694 0.00028 -0.00037 -0.00008 -0.00045 1.87649 A44 1.90031 0.00052 0.00091 0.00134 0.00224 1.90255 A45 1.92305 0.00001 0.00098 0.00057 0.00155 1.92460 A46 2.06612 0.00001 0.00189 -0.00093 0.00102 2.06715 A47 2.08647 -0.00007 0.00072 -0.00036 0.00041 2.08688 A48 2.08428 0.00007 0.00209 -0.00088 0.00127 2.08555 A49 2.06776 -0.00009 -0.00044 0.00008 -0.00036 2.06740 A50 1.95295 -0.00026 0.00034 -0.00026 0.00008 1.95303 A51 1.81196 0.00024 0.00005 0.00032 0.00037 1.81233 A52 1.84630 0.00026 -0.00037 0.00008 -0.00027 1.84602 A53 2.20816 0.00115 -0.00058 -0.00020 -0.00074 2.20742 A54 2.22348 -0.00140 0.00200 -0.00049 0.00156 2.22504 A55 1.89012 -0.00025 -0.00148 0.00029 -0.00119 1.88893 A56 1.84083 0.00080 -0.00008 -0.00010 -0.00018 1.84065 A57 1.97197 -0.00001 0.00120 -0.00003 0.00117 1.97315 A58 1.91192 -0.00086 -0.00331 0.00121 -0.00210 1.90982 A59 1.92232 0.00022 -0.00171 -0.00022 -0.00193 1.92039 A60 1.89732 0.00063 0.00068 0.00060 0.00128 1.89860 A61 1.92722 -0.00009 -0.00054 -0.00024 -0.00079 1.92643 A62 2.10639 0.00094 0.00571 -0.00157 0.00414 2.11053 A63 1.97491 0.00185 0.00312 -0.00110 0.00202 1.97693 A64 2.18641 0.00009 -0.00296 -0.00386 -0.00683 2.17958 A65 1.80772 -0.00010 0.00054 -0.00003 0.00050 1.80822 A66 2.01550 0.00020 -0.00130 0.00079 -0.00051 2.01499 A67 1.81989 -0.00036 0.00075 -0.00068 0.00006 1.81995 A68 2.08184 -0.00003 0.00069 -0.00124 -0.00055 2.08129 A69 1.80626 0.00031 -0.00296 0.00107 -0.00189 1.80436 A70 1.90498 -0.00005 0.00209 0.00016 0.00225 1.90723 A71 2.03952 0.00036 0.00013 -0.00173 -0.00160 2.03792 A72 1.79747 0.00006 0.00191 0.00050 0.00241 1.79988 A73 1.73123 -0.00108 -0.00444 0.00503 0.00059 1.73182 A74 2.07953 -0.00064 -0.00205 0.00144 -0.00061 2.07892 A75 1.99422 0.00030 0.00100 -0.00057 0.00043 1.99465 A76 1.77091 0.00098 0.00347 -0.00432 -0.00086 1.77005 A77 2.07146 0.00027 0.00023 0.00129 0.00151 2.07297 A78 1.82618 -0.00006 0.00204 -0.00272 -0.00068 1.82550 A79 1.77661 -0.00040 0.00057 0.00019 0.00075 1.77736 A80 1.91588 0.00061 0.00062 0.00146 0.00209 1.91797 A81 2.04131 0.00014 0.00077 0.00000 0.00077 2.04208 A82 1.80243 -0.00076 -0.00481 -0.00085 -0.00566 1.79677 D1 0.00101 -0.00012 -0.00281 -0.00071 -0.00352 -0.00251 D2 -3.14032 0.00003 -0.00144 -0.00072 -0.00216 3.14071 D3 -0.00559 0.00021 0.00353 0.00115 0.00467 -0.00091 D4 3.13574 0.00005 0.00215 0.00115 0.00331 3.13905 D5 0.01236 0.00006 -0.00056 0.00146 0.00091 0.01326 D6 3.12939 0.00020 0.00704 0.00018 0.00721 3.13661 D7 -0.01670 0.00002 0.00097 -0.00142 -0.00045 -0.01714 D8 -3.05451 0.00001 -0.01055 0.00457 -0.00599 -3.06050 D9 -3.13522 -0.00011 -0.00617 -0.00021 -0.00638 3.14158 D10 0.11015 -0.00012 -0.01769 0.00578 -0.01193 0.09823 D11 3.05125 -0.00024 0.02123 -0.02536 -0.00414 3.04711 D12 0.98627 -0.00024 0.02013 -0.02285 -0.00273 0.98354 D13 -1.06114 -0.00005 0.02069 -0.02266 -0.00198 -1.06312 D14 -1.18614 -0.00018 0.02073 -0.02762 -0.00689 -1.19303 D15 3.03206 -0.00018 0.01963 -0.02511 -0.00548 3.02658 D16 0.98465 0.00002 0.02019 -0.02492 -0.00473 0.97992 D17 0.94786 0.00002 0.02312 -0.02819 -0.00507 0.94279 D18 -1.11713 0.00002 0.02202 -0.02568 -0.00365 -1.12078 D19 3.11865 0.00022 0.02258 -0.02549 -0.00290 3.11574 D20 -2.33350 0.00078 0.04815 0.09226 0.14040 -2.19310 D21 1.86117 0.00025 0.04296 0.09116 0.13412 1.99529 D22 -0.19779 0.00002 0.04191 0.09449 0.13640 -0.06139 D23 3.11985 0.00001 0.00316 -0.00080 0.00236 3.12221 D24 -0.00528 0.00005 0.00388 0.00017 0.00405 -0.00123 D25 -0.03610 -0.00007 0.00420 0.00034 0.00453 -0.03156 D26 3.12196 -0.00002 0.00491 0.00131 0.00622 3.12818 D27 0.00033 0.00005 -0.00318 0.00036 -0.00282 -0.00249 D28 3.12388 0.00008 0.00146 0.00104 0.00250 3.12638 D29 -3.12994 0.00011 -0.00399 -0.00054 -0.00453 -3.13448 D30 -0.00639 0.00013 0.00064 0.00014 0.00078 -0.00561 D31 -3.13112 -0.00006 -0.00107 -0.00206 -0.00313 -3.13425 D32 -0.00336 -0.00013 -0.00007 -0.00096 -0.00103 -0.00440 D33 2.99248 0.00005 0.00900 -0.00281 0.00618 2.99866 D34 0.17478 0.00001 -0.00809 0.00472 -0.00337 0.17141 D35 -0.16551 -0.00000 0.00828 -0.00378 0.00449 -0.16102 D36 -2.98321 -0.00004 -0.00882 0.00375 -0.00506 -2.98827 D37 0.00478 -0.00002 -0.00128 -0.00003 -0.00131 0.00347 D38 -3.12096 0.00003 -0.00057 0.00090 0.00033 -3.12063 D39 0.00470 -0.00017 -0.00030 -0.00094 -0.00124 0.00346 D40 -3.11456 -0.00022 -0.00604 -0.00178 -0.00783 -3.12239 D41 0.01301 -0.00008 -0.00092 0.00071 -0.00021 0.01280 D42 3.04962 0.00013 0.01057 -0.00533 0.00523 3.05484 D43 3.13590 -0.00003 0.00389 0.00142 0.00530 3.14120 D44 -0.11068 0.00018 0.01537 -0.00462 0.01074 -0.09994 D45 -1.54816 0.00039 -0.00568 0.00440 -0.00127 -1.54944 D46 2.73457 0.00034 -0.00589 0.00597 0.00009 2.73465 D47 0.52806 0.00042 -0.00444 0.00515 0.00071 0.52877 D48 0.56806 -0.00017 -0.00853 0.00092 -0.00761 0.56045 D49 -1.43239 -0.00022 -0.00873 0.00248 -0.00625 -1.43865 D50 2.64428 -0.00015 -0.00729 0.00166 -0.00563 2.63865 D51 2.58509 0.00005 -0.00642 0.00208 -0.00433 2.58076 D52 0.58464 0.00000 -0.00662 0.00365 -0.00297 0.58167 D53 -1.62187 0.00008 -0.00518 0.00283 -0.00235 -1.62422 D54 1.91338 0.00064 0.01452 0.00105 0.01557 1.92895 D55 -0.22907 0.00004 0.01216 0.00317 0.01533 -0.21374 D56 -2.29839 0.00023 0.01292 0.00121 0.01413 -2.28426 D57 -0.66231 0.00024 0.00273 -0.00428 -0.00155 -0.66386 D58 -2.82096 0.00031 0.00358 -0.00412 -0.00054 -2.82150 D59 1.29880 0.00006 0.00186 -0.00496 -0.00310 1.29569 D60 1.38521 -0.00000 0.00304 -0.00497 -0.00192 1.38329 D61 -0.77344 0.00007 0.00390 -0.00481 -0.00091 -0.77436 D62 -2.93687 -0.00018 0.00217 -0.00565 -0.00348 -2.94035 D63 -2.75490 0.00010 0.00209 -0.00579 -0.00370 -2.75860 D64 1.36963 0.00017 0.00294 -0.00563 -0.00269 1.36694 D65 -0.79380 -0.00008 0.00122 -0.00647 -0.00525 -0.79905 D66 -1.26020 0.00000 0.01979 0.00069 0.02049 -1.23972 D67 3.09620 0.00006 0.01785 0.00207 0.01992 3.11612 D68 0.95612 -0.00001 0.01835 0.00247 0.02082 0.97693 D69 2.61994 -0.00007 0.00447 0.00491 0.00938 2.62931 D70 0.55658 -0.00013 0.00410 0.00620 0.01030 0.56688 D71 -1.52800 -0.00019 0.00445 0.00622 0.01067 -1.51733 D72 -1.53516 0.00017 0.00413 0.00388 0.00801 -1.52715 D73 2.68467 0.00011 0.00375 0.00518 0.00893 2.69359 D74 0.60009 0.00005 0.00411 0.00519 0.00930 0.60939 D75 0.65648 0.00005 0.00483 0.00487 0.00970 0.66618 D76 -1.40687 -0.00001 0.00445 0.00617 0.01062 -1.39625 D77 2.79173 -0.00007 0.00481 0.00618 0.01099 2.80273 D78 -3.13842 -0.00011 0.01768 -0.00992 0.00776 -3.13066 D79 1.13472 -0.00013 0.01903 -0.00880 0.01023 1.14496 D80 -1.01651 0.00010 0.01906 -0.00922 0.00984 -1.00666 D81 -2.44450 -0.00016 -0.01782 0.00083 -0.01699 -2.46148 D82 0.82291 -0.00032 -0.03163 0.00806 -0.02357 0.79934 D83 -0.39106 -0.00009 -0.01716 -0.00116 -0.01832 -0.40939 D84 2.87634 -0.00024 -0.03097 0.00607 -0.02491 2.85143 D85 1.69240 0.00037 -0.01570 0.00021 -0.01548 1.67692 D86 -1.32338 0.00021 -0.02951 0.00744 -0.02207 -1.34545 D87 -0.20992 0.00002 -0.01072 -0.00575 -0.01647 -0.22639 D88 -2.34140 0.00072 -0.01218 -0.00422 -0.01640 -2.35780 D89 1.87290 -0.00008 -0.01360 -0.00609 -0.01970 1.85320 D90 0.57242 0.00004 0.03988 0.01484 0.05473 0.62714 D91 2.88068 0.00007 0.04028 0.01375 0.05404 2.93471 D92 -1.31258 -0.00014 0.04267 0.01392 0.05659 -1.25599 D93 -2.69567 -0.00023 -0.03041 -0.00291 -0.03331 -2.72898 D94 1.31861 -0.00039 -0.02964 -0.00300 -0.03264 1.28597 D95 -0.80048 -0.00055 -0.03042 -0.00330 -0.03371 -0.83420 D96 -0.27222 -0.00028 0.05791 -0.07260 -0.01469 -0.28690 D97 -2.58679 0.00025 0.05888 -0.07366 -0.01478 -2.60157 D98 1.87914 -0.00050 0.05606 -0.07064 -0.01458 1.86456 D99 1.29702 0.00061 0.00885 -0.00224 0.00661 1.30363 D100 -0.84586 -0.00032 0.00619 -0.00279 0.00340 -0.84246 D101 -2.71808 0.00065 0.01056 -0.00112 0.00944 -2.70864 D102 2.32460 0.00022 0.04474 -0.05387 -0.00912 2.31548 D103 0.03371 0.00017 0.04438 -0.05307 -0.00869 0.02502 D104 -2.17206 -0.00063 0.04151 -0.04962 -0.00812 -2.18018 D105 -3.13797 0.00080 0.02247 0.00047 0.02294 -3.11502 D106 1.25914 0.00093 0.02267 0.00036 0.02303 1.28217 D107 -0.97495 0.00080 0.02250 0.00109 0.02359 -0.95136 D108 1.29605 0.00012 -0.01083 0.00127 -0.00957 1.28648 D109 -0.94479 -0.00055 -0.01287 0.00059 -0.01228 -0.95707 D110 -3.13401 -0.00059 -0.01120 0.00031 -0.01089 3.13828 D111 2.93255 0.00050 0.01924 -0.02449 -0.00525 2.92730 D112 -1.16738 0.00038 0.01697 -0.02354 -0.00657 -1.17395 D113 1.09343 0.00049 0.01762 -0.02534 -0.00773 1.08570 D114 -2.50896 -0.00021 -0.02287 0.02012 -0.00275 -2.51171 D115 -0.22224 -0.00009 -0.02152 0.02199 0.00048 -0.22176 D116 1.88362 0.00020 -0.02380 0.02322 -0.00058 1.88304 Item Value Threshold Converged? Maximum Force 0.002305 0.002500 YES RMS Force 0.000490 0.001667 YES Maximum Displacement 0.642357 0.010000 NO RMS Displacement 0.170077 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361329 0.000000 3 C 6.861724 4.392832 0.000000 4 C 2.670738 2.121500 5.847979 0.000000 5 C 2.307301 3.518372 7.078485 1.410863 0.000000 6 C 2.224343 2.203728 5.097993 1.398652 2.383345 7 C 6.453938 4.062378 1.523552 5.581522 6.870150 8 C 5.933159 4.687608 2.560705 5.733368 6.863380 9 C 4.396391 3.765748 3.181911 4.386518 5.416956 10 C 4.424974 2.546660 3.346183 3.642056 4.889061 11 N 3.538758 4.287745 8.059349 2.420481 1.352895 12 N 1.337947 4.435651 7.507661 2.377553 1.347456 13 N 1.338899 3.524411 5.687830 2.446015 2.816240 14 N 4.031833 1.312194 5.488319 1.382435 2.558499 15 N 3.564134 1.384990 4.035970 2.206105 3.522893 16 O 6.491914 5.406698 3.765248 6.454735 7.570725 17 O 4.014913 4.644928 4.517126 4.775832 5.556632 18 O 12.077550 9.942863 7.534957 10.816452 11.541123 19 O 10.763859 8.969372 5.823079 9.861905 10.666170 20 O 7.733478 3.734865 3.724677 5.534828 6.771458 21 O 11.318757 8.066841 5.084119 9.692509 10.848426 22 O 12.604395 10.017559 6.830667 11.290378 12.254842 23 O 6.653602 3.972300 3.048840 5.041505 6.046556 24 O 9.448661 6.985928 3.337923 8.309334 9.381248 25 O 5.688839 2.771854 2.433206 4.459806 5.818487 26 O 7.571547 4.329899 1.448869 6.067585 7.359313 27 O 10.407823 7.740139 5.283432 8.916179 9.841723 28 O 9.111292 5.747053 3.687004 7.309193 8.447090 29 P 11.508316 9.186303 6.294481 10.262204 11.129632 30 P 7.501609 4.134831 2.641928 5.703812 6.889556 31 P 9.940845 6.998242 4.039983 8.439757 9.528442 32 H 1.087552 5.395710 7.530682 3.758002 3.270205 33 H 5.420459 1.080451 4.087372 3.177624 4.553051 34 H 7.697101 5.483296 1.093596 6.874154 8.061613 35 H 6.137469 4.104858 1.092544 5.246094 6.368653 36 H 7.425183 4.783116 2.149053 6.469496 7.799599 37 H 6.403535 5.511121 2.670468 6.419120 7.462544 38 H 4.207730 3.706348 2.931949 4.149248 5.103914 39 H 4.657238 3.093242 4.237301 4.066508 5.242742 40 H 3.833164 5.266382 8.891843 3.316119 2.036867 41 H 4.348620 4.100291 7.974733 2.628722 2.048079 42 H 7.445429 6.131587 3.911982 7.325483 8.479500 43 H 3.045584 4.373764 5.023707 4.100933 4.723345 44 H 11.524926 9.667238 7.483021 10.366531 10.999291 45 H 10.159727 8.317070 4.921743 9.291691 10.166022 46 H 7.457908 3.524515 4.380144 5.112944 6.251117 47 H 12.042524 8.952860 5.813960 10.504225 11.618673 6 7 8 9 10 6 C 0.000000 7 C 4.638287 0.000000 8 C 4.529016 1.542934 0.000000 9 C 3.099714 2.382313 1.537508 0.000000 10 C 2.552148 2.345195 2.375130 1.548198 0.000000 11 N 3.648322 7.956270 8.091338 6.688456 6.057475 12 N 2.680799 7.227993 6.929814 5.404847 5.190778 13 N 1.345714 5.160768 4.637006 3.103262 3.117604 14 N 2.295600 5.303442 5.821402 4.718189 3.664748 15 N 1.378569 3.467023 3.672547 2.523686 1.466887 16 O 5.190706 2.447550 1.415364 2.387738 2.909092 17 O 3.380576 3.644475 2.441834 1.390996 2.486213 18 O 10.826089 9.050522 9.882104 10.143770 10.377690 19 O 9.569682 7.325540 7.929275 8.339007 8.839669 20 O 5.652992 4.314952 5.713340 5.697487 4.846952 21 O 9.478342 6.306718 7.534865 8.247307 8.131319 22 O 11.083422 8.256953 9.187247 9.822323 10.038573 23 O 5.000766 4.177623 5.118383 4.877163 4.677900 24 O 7.868556 4.791178 5.665604 6.313927 6.603638 25 O 3.648864 1.440416 2.378656 2.376191 1.415935 26 O 5.602533 2.409970 3.805400 4.304945 4.002779 27 O 8.864361 6.751965 7.775859 8.101986 8.144923 28 O 7.237517 4.910658 6.219486 6.554085 6.234182 29 P 10.115539 7.795948 8.653785 9.089021 9.346166 30 P 5.582821 3.710066 4.985220 5.085116 4.666568 31 P 8.217992 5.437772 6.563492 7.095952 7.090181 32 H 3.212608 7.094519 6.369076 4.867427 5.143338 33 H 3.227397 3.789099 4.730416 4.136415 2.814162 34 H 6.067067 2.175319 2.896296 3.829209 4.257098 35 H 4.534355 2.180603 2.792417 2.935829 3.287260 36 H 5.561125 1.096229 2.192662 3.309240 3.124204 37 H 5.217932 2.213099 1.099580 2.191758 3.346786 38 H 3.002056 2.694524 2.147233 1.103419 2.153029 39 H 2.975882 2.988832 2.835938 2.180112 1.096479 40 H 4.418716 8.821006 8.863580 7.417531 6.909245 41 H 4.001787 7.952429 8.277341 6.968965 6.196190 42 H 6.097016 2.697122 1.949872 3.237396 3.723405 43 H 2.726406 4.268727 3.266022 1.906768 2.671068 44 H 10.407824 8.998608 9.742671 9.875331 10.157727 45 H 8.901784 6.405699 6.993235 7.480346 8.008229 46 H 5.460136 4.956519 6.249250 6.008109 5.106878 47 H 10.278191 7.089482 8.229106 8.972284 8.964496 11 12 13 14 15 11 N 0.000000 12 N 2.322766 0.000000 13 N 4.168088 2.410758 0.000000 14 N 3.073018 3.718694 3.590796 0.000000 15 N 4.626269 4.037458 2.456362 2.261545 0.000000 16 O 8.828495 7.566963 5.187420 6.570920 4.354869 17 O 6.899167 5.228300 2.836798 5.415064 3.272353 18 O 11.862343 12.148542 11.481517 10.278272 10.255727 19 O 11.253199 11.086471 10.044199 9.506718 8.971607 20 O 7.205554 7.774922 6.837230 4.422791 4.585746 21 O 11.394765 11.602630 10.335809 8.860439 8.422655 22 O 12.759935 12.872887 11.767002 10.650927 10.248205 23 O 6.618772 6.780634 5.888331 4.454559 4.318151 24 O 10.117346 9.896243 8.481560 7.804759 6.975722 25 O 6.847560 6.321406 4.420853 4.064677 2.325254 26 O 8.163365 8.017568 6.451199 5.387682 4.427636 27 O 10.267821 10.545529 9.649340 8.242769 8.103784 28 O 8.943481 9.278510 8.202031 6.438391 6.245607 29 P 11.598389 11.718229 10.767232 9.704595 9.409178 30 P 7.483147 7.700051 6.570840 4.888374 4.588056 31 P 10.103587 10.220723 9.018054 7.727326 7.276301 32 H 4.379270 2.057503 2.060516 5.118459 4.484408 33 H 5.204650 5.513080 4.506751 2.132574 2.143285 34 H 9.061656 8.411160 6.529085 6.565721 5.062008 35 H 7.345626 6.744464 5.064044 5.033857 3.687201 36 H 8.856266 8.199399 6.110836 6.074238 4.316722 37 H 8.694621 7.436651 5.186883 6.576840 4.498641 38 H 6.327420 5.113725 3.050265 4.510600 2.601961 39 H 6.411880 5.470919 3.382850 4.142861 2.098036 40 H 1.009081 2.502838 4.710408 4.070981 5.508936 41 H 1.008690 3.233141 4.771686 2.796530 4.730890 42 H 9.718314 8.511296 6.138921 7.346619 5.180569 43 H 6.075554 4.288893 1.931532 4.933390 3.001414 44 H 11.296054 11.560425 11.011633 9.915331 9.948868 45 H 10.840858 10.564302 9.361393 8.950479 8.243323 46 H 6.537686 7.340528 6.698326 3.935857 4.560447 47 H 12.158582 12.335453 11.084139 9.717552 9.266698 16 17 18 19 20 16 O 0.000000 17 O 2.702045 0.000000 18 O 11.182095 11.315021 0.000000 19 O 9.202859 9.428368 2.504889 0.000000 20 O 6.658285 7.032189 7.300437 6.794200 0.000000 21 O 8.519572 9.590927 4.576212 4.158194 4.745426 22 O 10.313484 11.057389 2.595942 2.657922 7.011947 23 O 6.418665 6.137615 5.988713 5.105272 2.620436 24 O 6.836629 7.556886 4.552058 2.844212 4.678889 25 O 3.031942 3.603508 9.581405 8.114571 3.813689 26 O 4.841334 5.689719 7.052239 5.738999 2.498028 27 O 9.023476 9.381551 2.559837 2.552395 4.860725 28 O 7.335664 7.929298 5.083117 4.568843 2.486771 29 P 9.894024 10.293903 1.588445 1.598934 6.459599 30 P 6.137329 6.453332 6.218833 5.361680 1.602403 31 P 7.709098 8.421615 4.068279 3.240949 4.038021 32 H 6.841314 4.209567 12.723735 11.304128 8.714540 33 H 5.415315 5.186156 9.630362 8.732947 2.906871 34 H 4.008813 5.043025 7.261681 5.334320 4.510716 35 H 4.164351 4.229037 7.265950 5.563997 3.876270 36 H 2.565898 4.433541 9.417653 7.713244 4.589471 37 H 2.086940 2.881695 9.485444 7.367102 6.221600 38 H 3.318773 2.073913 9.293904 7.525115 5.405183 39 H 2.821678 2.618736 11.428891 9.873255 5.607809 40 H 9.604370 7.513997 12.398762 11.825816 8.132014 41 H 9.057926 7.355566 11.465539 11.027085 6.666063 42 H 0.969632 3.616004 11.190255 9.158551 6.927728 43 H 3.621844 0.985050 11.506656 9.736638 7.151165 44 H 11.088336 10.992826 0.972843 2.542599 7.318441 45 H 8.244744 8.579915 3.344043 0.988022 6.253478 46 H 7.230470 7.282667 7.433867 7.123820 0.972506 47 H 9.230053 10.287000 4.102679 3.826010 5.679015 21 22 23 24 25 21 O 0.000000 22 O 2.856404 0.000000 23 O 4.908882 6.257152 0.000000 24 O 2.645951 3.530998 3.603487 0.000000 25 O 6.908957 9.014520 4.079816 5.644930 0.000000 26 O 4.134005 6.277436 2.639172 3.101901 2.793574 27 O 2.555110 2.558318 3.893144 2.564046 7.213427 28 O 2.472714 4.528100 2.636134 2.632466 5.125009 29 P 3.259314 1.481119 5.271894 3.109459 8.457620 30 P 3.994546 5.937175 1.473781 3.238876 3.673976 31 P 1.586385 3.094308 3.506059 1.487530 6.014322 32 H 12.101801 13.269115 7.494739 10.095404 6.463982 33 H 7.362998 9.512831 3.787640 6.567525 2.491133 34 H 4.776043 6.316334 3.713488 2.829278 3.385712 35 H 5.500842 6.933504 2.482298 3.482253 2.751387 36 H 6.199065 8.339066 4.904824 5.009842 2.048998 37 H 7.409038 8.773799 5.268409 5.302716 3.312244 38 H 7.820976 9.179510 4.127111 5.740580 2.766486 39 H 8.971197 10.992393 5.726419 7.550790 2.069527 40 H 12.210188 13.437570 7.384795 10.862078 7.762337 41 H 10.945374 12.371792 6.300078 9.874277 6.799269 42 H 8.308009 10.111504 6.794878 6.727224 3.549333 43 H 10.029002 11.453280 6.174378 8.001093 3.969145 44 H 5.170402 3.424001 5.730397 4.738323 9.476428 45 H 3.821108 2.981677 4.587819 2.007273 7.265439 46 H 5.401088 7.463710 2.648734 5.290712 4.284084 47 H 0.988855 2.021486 5.604296 2.966551 7.777455 26 27 28 29 30 26 O 0.000000 27 O 4.588857 0.000000 28 O 2.514766 2.536335 0.000000 29 P 5.834714 1.653562 4.064035 0.000000 30 P 1.586722 3.778360 1.662038 5.264322 0.000000 31 P 3.254635 1.642775 1.599099 2.753053 2.891244 32 H 8.369406 11.151825 9.969046 12.158484 8.380084 33 H 3.729352 7.299742 5.102100 8.801673 3.577869 34 H 2.050943 5.139909 3.908666 5.907309 3.282397 35 H 2.083435 5.175327 3.859925 6.177982 2.647571 36 H 2.654739 7.054481 5.110471 8.068000 4.147723 37 H 4.076864 7.551123 6.316348 8.241622 5.243783 38 H 4.067242 7.376972 6.054659 8.331215 4.598157 39 H 4.847130 9.152276 7.141264 10.362110 5.606489 40 H 9.051906 10.948746 9.771687 12.221507 8.341394 41 H 7.900161 9.843572 8.476298 11.238120 7.091278 42 H 4.932483 9.036404 7.391793 9.822814 6.365360 43 H 6.098247 9.626435 8.198518 10.592307 6.649701 44 H 7.105115 2.851623 5.270119 2.163287 6.188967 45 H 4.933298 2.603711 4.102659 2.140923 4.753809 46 H 3.303847 5.144899 3.040209 6.778756 2.140321 47 H 4.995170 2.607439 3.312285 2.788620 4.842733 31 32 33 34 35 31 P 0.000000 32 H 10.696855 0.000000 33 H 6.444370 6.438104 0.000000 34 H 3.829362 8.280031 5.169394 0.000000 35 H 4.216623 6.791851 4.029119 1.780659 0.000000 36 H 5.589967 8.062110 4.326143 2.478087 3.073141 37 H 6.397304 6.734885 5.579862 2.633073 2.795833 38 H 6.534797 4.711356 4.146820 3.584945 2.327991 39 H 8.028116 5.301637 3.332570 5.076740 4.315697 40 H 10.877531 4.482258 6.200130 9.863140 8.120137 41 H 9.717757 5.266399 4.876992 8.999424 7.310363 42 H 7.637321 7.789267 6.010929 3.932890 4.492580 43 H 8.785476 3.236086 5.090575 5.658448 4.578788 44 H 4.392212 12.139922 9.454433 7.277403 7.077352 45 H 2.771359 10.698972 8.068662 4.373559 4.723804 46 H 4.600198 8.474889 2.829310 5.228823 4.324548 47 H 2.122401 12.790156 8.289187 5.386119 6.174363 36 37 38 39 40 36 H 0.000000 37 H 2.787884 0.000000 38 H 3.759068 2.411736 0.000000 39 H 3.497998 3.888103 3.047211 0.000000 40 H 9.752293 9.410671 7.015920 7.253000 0.000000 41 H 8.803676 8.909506 6.589162 6.598878 1.742962 42 H 2.467351 2.311891 4.055370 3.658646 10.511963 43 H 5.138900 3.717846 2.275963 2.822407 6.635099 44 H 9.472266 9.336723 8.961565 11.232226 11.776789 45 H 6.774989 6.423046 6.718495 9.020186 11.456636 46 H 5.356466 6.777212 5.636421 5.876287 7.443180 47 H 6.992098 7.998740 8.499109 9.826037 12.941309 41 42 43 44 45 41 H 0.000000 42 H 9.904527 0.000000 43 H 6.609481 4.559697 0.000000 44 H 10.936029 11.170259 11.118535 0.000000 45 H 10.648384 8.179617 8.942211 3.391083 0.000000 46 H 5.921140 7.596329 7.271128 7.362669 6.669056 47 H 11.720993 8.980921 10.737716 4.818948 3.652114 46 47 46 H 0.000000 47 H 6.287371 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.764281 -1.163081 -1.839696 2 6 0 3.066993 -0.707855 1.557155 3 6 0 -0.149227 1.819092 -0.045169 4 6 0 4.395109 -1.840256 0.351114 5 6 0 5.220626 -2.786170 -0.292551 6 6 0 4.351773 -0.567783 -0.227820 7 6 0 1.055146 2.631213 0.414346 8 6 0 1.889586 3.196932 -0.753694 9 6 0 2.875860 2.044667 -1.005646 10 6 0 3.152247 1.581868 0.445678 11 7 0 5.372514 -4.047424 0.172737 12 7 0 5.898771 -2.418619 -1.397387 13 7 0 5.021386 -0.174301 -1.326791 14 7 0 3.581557 -1.911543 1.466540 15 7 0 3.478709 0.156028 0.555959 16 8 0 2.638779 4.330414 -0.357229 17 8 0 3.995685 2.439639 -1.730119 18 8 0 -6.249188 -2.358201 -1.499911 19 8 0 -4.957712 -0.428658 -2.439816 20 8 0 -0.496040 -0.699440 2.676951 21 8 0 -4.863692 0.767925 1.541380 22 8 0 -6.714659 -0.012825 -0.489234 23 8 0 -0.598592 -1.192690 0.105400 24 8 0 -3.343379 1.030370 -0.608231 25 8 0 1.957337 1.802892 1.172459 26 8 0 -0.777641 1.235896 1.122820 27 8 0 -4.488601 -1.194952 -0.050790 28 8 0 -2.670146 -0.373110 1.514711 29 15 0 -5.718642 -0.910342 -1.118621 30 15 0 -1.036011 -0.326935 1.214978 31 15 0 -3.797485 0.179848 0.524529 32 1 0 6.332122 -0.915173 -2.733491 33 1 0 2.369343 -0.373902 2.311565 34 1 0 -0.900449 2.454960 -0.521920 35 1 0 0.136475 1.023472 -0.737279 36 1 0 0.715721 3.430426 1.083501 37 1 0 1.282261 3.406305 -1.646105 38 1 0 2.322202 1.234542 -1.510319 39 1 0 3.972116 2.170170 0.874609 40 1 0 5.873896 -4.712616 -0.396807 41 1 0 4.775424 -4.379507 0.914801 42 1 0 2.023863 5.067318 -0.219254 43 1 0 4.540521 1.625823 -1.835849 44 1 0 -5.633971 -2.851553 -2.069590 45 1 0 -4.288969 0.258583 -2.201765 46 1 0 -0.149433 -1.608066 2.682513 47 1 0 -5.751175 0.771813 1.105270 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2118761 0.0573267 0.0520032 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4072.2195313788 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67166831 A.U. after 16 cycles Convg = 0.3457D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001284870 RMS 0.000276162 Step number 61 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.70D-01 RLast= 2.83D-01 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00011 0.00131 0.00398 0.00453 0.00505 Eigenvalues --- 0.00594 0.00768 0.00921 0.01275 0.01482 Eigenvalues --- 0.01857 0.02030 0.02116 0.02182 0.02249 Eigenvalues --- 0.02381 0.02559 0.02760 0.02871 0.03030 Eigenvalues --- 0.03244 0.03351 0.03695 0.03873 0.04288 Eigenvalues --- 0.04292 0.04616 0.05137 0.05299 0.05332 Eigenvalues --- 0.05443 0.05556 0.05729 0.05835 0.06108 Eigenvalues --- 0.06209 0.06491 0.06838 0.07431 0.07709 Eigenvalues --- 0.08067 0.09532 0.10391 0.11855 0.12961 Eigenvalues --- 0.13407 0.13623 0.13951 0.14728 0.14782 Eigenvalues --- 0.15282 0.15447 0.15662 0.15891 0.15911 Eigenvalues --- 0.16000 0.16010 0.16032 0.16142 0.16242 Eigenvalues --- 0.16512 0.16670 0.17270 0.17332 0.17770 Eigenvalues --- 0.18563 0.19087 0.19687 0.20478 0.20709 Eigenvalues --- 0.21853 0.22377 0.23391 0.23647 0.23727 Eigenvalues --- 0.23937 0.24395 0.24950 0.25047 0.25167 Eigenvalues --- 0.25556 0.25876 0.26404 0.28140 0.28561 Eigenvalues --- 0.29244 0.32206 0.33920 0.34041 0.34092 Eigenvalues --- 0.34201 0.34278 0.34602 0.35812 0.38783 Eigenvalues --- 0.38888 0.39962 0.41193 0.42557 0.43402 Eigenvalues --- 0.44024 0.44142 0.44547 0.45191 0.47813 Eigenvalues --- 0.50136 0.51133 0.51179 0.51744 0.52453 Eigenvalues --- 0.53479 0.53664 0.55339 0.55998 0.56431 Eigenvalues --- 0.61321 0.62230 0.64561 0.66984 0.69057 Eigenvalues --- 0.74295 0.76415 0.77096 0.78439 0.80606 Eigenvalues --- 0.91145 0.93854 0.97423 0.98263 0.98726 Eigenvalues --- 0.99458 0.99633 1.00666 1.01573 1.29583 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.82743 0.02968 0.14289 Cosine: 0.997 > 0.500 Length: 1.016 GDIIS step was calculated using 3 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.08055296 RMS(Int)= 0.00098426 Iteration 2 RMS(Cart)= 0.00342450 RMS(Int)= 0.00002846 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00002841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002841 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52835 -0.00001 -0.00000 -0.00016 -0.00016 2.52819 R2 2.53015 -0.00007 -0.00002 0.00020 0.00017 2.53033 R3 2.05518 -0.00002 0.00001 -0.00031 -0.00029 2.05488 R4 2.47969 0.00011 -0.00008 0.00092 0.00083 2.48052 R5 2.61725 -0.00013 -0.00002 0.00087 0.00087 2.61812 R6 2.04176 -0.00014 -0.00002 -0.00083 -0.00085 2.04091 R7 2.87910 0.00054 -0.00041 0.00324 0.00283 2.88193 R8 2.73796 0.00099 0.00041 0.00061 0.00102 2.73899 R9 2.06660 -0.00019 -0.00007 0.00022 0.00015 2.06675 R10 2.06461 -0.00009 0.00003 -0.00105 -0.00102 2.06359 R11 2.66614 -0.00003 0.00002 -0.00041 -0.00039 2.66576 R12 2.64307 -0.00020 -0.00005 -0.00040 -0.00045 2.64262 R13 2.61242 0.00011 0.00002 -0.00052 -0.00052 2.61190 R14 2.55660 0.00004 -0.00011 0.00053 0.00042 2.55702 R15 2.54632 0.00012 0.00003 0.00013 0.00016 2.54648 R16 2.54303 -0.00024 -0.00011 0.00128 0.00117 2.54420 R17 2.60512 -0.00013 -0.00002 0.00134 0.00134 2.60646 R18 2.91572 0.00019 -0.00021 0.00361 0.00342 2.91915 R19 2.72199 0.00014 -0.00002 0.00268 0.00268 2.72467 R20 2.07157 -0.00015 0.00000 -0.00040 -0.00040 2.07118 R21 2.90547 0.00013 0.00026 -0.00641 -0.00614 2.89933 R22 2.67465 0.00003 0.00011 -0.00096 -0.00085 2.67380 R23 2.07791 0.00001 -0.00002 -0.00033 -0.00035 2.07755 R24 2.92567 -0.00015 0.00007 -0.00138 -0.00134 2.92433 R25 2.62860 0.00036 0.00008 -0.00164 -0.00156 2.62704 R26 2.08516 0.00000 0.00012 -0.00128 -0.00116 2.08400 R27 2.77201 -0.00005 -0.00004 0.00121 0.00116 2.77318 R28 2.67573 0.00006 -0.00004 0.00216 0.00210 2.67783 R29 2.07204 -0.00000 0.00002 0.00008 0.00011 2.07215 R30 1.90689 0.00000 -0.00003 0.00017 0.00014 1.90703 R31 1.90615 -0.00006 -0.00003 0.00004 0.00001 1.90615 R32 1.83234 -0.00002 0.00001 -0.00027 -0.00025 1.83209 R33 1.86147 0.00042 0.00005 0.00118 0.00123 1.86270 R34 3.00173 0.00049 0.00001 0.00062 0.00062 3.00235 R35 1.83841 -0.00000 0.00001 -0.00005 -0.00004 1.83837 R36 3.02155 -0.00058 -0.00013 0.00066 0.00053 3.02208 R37 1.86709 -0.00033 -0.00030 0.00149 0.00119 1.86828 R38 3.02810 0.00026 -0.00028 0.00056 0.00028 3.02838 R39 1.83777 0.00032 -0.00005 -0.00006 -0.00011 1.83766 R40 2.99783 0.00073 0.00008 0.00077 0.00084 2.99868 R41 1.86867 -0.00009 0.00000 -0.00024 -0.00024 1.86842 R42 2.79891 -0.00007 -0.00002 -0.00023 -0.00025 2.79866 R43 2.78504 0.00016 0.00004 0.00037 0.00041 2.78545 R44 2.81102 -0.00009 -0.00003 0.00032 0.00029 2.81131 R45 2.99847 0.00090 0.00016 0.00226 0.00241 3.00088 R46 3.12478 0.00080 0.00012 -0.00025 -0.00013 3.12465 R47 3.10439 -0.00128 0.00004 -0.00645 -0.00641 3.09799 R48 3.14080 -0.00109 -0.00024 -0.00420 -0.00444 3.13636 R49 3.02186 -0.00045 -0.00049 0.00280 0.00232 3.02417 A1 2.24228 0.00004 -0.00001 0.00035 0.00035 2.24262 A2 2.01874 0.00002 0.00003 0.00010 0.00013 2.01887 A3 2.02216 -0.00006 -0.00002 -0.00045 -0.00047 2.02169 A4 1.98852 -0.00005 0.00007 -0.00055 -0.00046 1.98806 A5 2.19562 0.00008 0.00006 -0.00152 -0.00148 2.19414 A6 2.09891 -0.00003 -0.00012 0.00214 0.00200 2.10091 A7 1.89050 0.00121 -0.00039 -0.00215 -0.00254 1.88797 A8 1.94396 -0.00040 0.00007 0.00350 0.00357 1.94753 A9 1.95252 -0.00013 -0.00039 0.00120 0.00082 1.95334 A10 1.86245 -0.00035 0.00046 0.00009 0.00055 1.86300 A11 1.90813 -0.00047 -0.00009 0.00015 0.00006 1.90820 A12 1.90381 0.00013 0.00036 -0.00286 -0.00250 1.90131 A13 2.02557 0.00001 0.00004 0.00081 0.00085 2.02642 A14 2.31565 0.00006 -0.00006 -0.00048 -0.00056 2.31510 A15 1.94191 -0.00007 0.00002 -0.00026 -0.00025 1.94166 A16 2.13391 -0.00004 -0.00007 -0.00002 -0.00010 2.13381 A17 2.07792 -0.00008 -0.00002 0.00003 0.00002 2.07794 A18 2.07121 0.00013 0.00009 -0.00003 0.00006 2.07127 A19 2.20016 0.00014 -0.00004 -0.00088 -0.00093 2.19922 A20 1.83586 0.00012 0.00000 0.00062 0.00065 1.83651 A21 2.24709 -0.00026 0.00004 0.00028 0.00030 2.24739 A22 1.97646 0.00005 0.00026 0.00132 0.00162 1.97808 A23 1.92552 0.00033 0.00012 -0.00182 -0.00169 1.92383 A24 1.90494 -0.00016 -0.00017 -0.00094 -0.00112 1.90382 A25 1.84476 -0.00024 0.00019 -0.00208 -0.00193 1.84282 A26 1.94147 0.00004 -0.00043 -0.00086 -0.00128 1.94019 A27 1.86702 -0.00002 0.00003 0.00455 0.00460 1.87162 A28 1.76827 0.00009 0.00025 -0.00081 -0.00063 1.76763 A29 1.94748 -0.00003 -0.00003 -0.00266 -0.00268 1.94480 A30 1.96655 -0.00014 -0.00029 0.00456 0.00430 1.97085 A31 1.88234 -0.00002 0.00014 -0.00298 -0.00283 1.87951 A32 1.94336 0.00008 -0.00005 0.00305 0.00302 1.94638 A33 1.94680 0.00002 0.00002 -0.00134 -0.00133 1.94548 A34 1.75680 -0.00006 0.00007 -0.00434 -0.00441 1.75239 A35 1.97031 0.00004 0.00014 -0.00341 -0.00321 1.96710 A36 1.87896 0.00008 -0.00007 0.00064 0.00059 1.87955 A37 2.01463 -0.00010 -0.00012 0.00363 0.00357 2.01819 A38 1.87429 0.00003 0.00005 -0.00144 -0.00138 1.87291 A39 1.95434 0.00002 -0.00007 0.00403 0.00394 1.95828 A40 1.98315 0.00029 0.00020 -0.00052 -0.00027 1.98288 A41 1.85861 0.00001 0.00022 -0.00459 -0.00451 1.85410 A42 1.91751 -0.00026 -0.00019 -0.00256 -0.00273 1.91478 A43 1.87649 -0.00011 -0.00001 0.00044 0.00048 1.87697 A44 1.90255 -0.00007 -0.00017 0.00322 0.00302 1.90557 A45 1.92460 0.00015 -0.00004 0.00412 0.00411 1.92870 A46 2.06715 0.00000 0.00027 -0.00083 -0.00056 2.06659 A47 2.08688 -0.00004 0.00010 0.00017 0.00027 2.08715 A48 2.08555 0.00004 0.00027 -0.00062 -0.00034 2.08521 A49 2.06740 -0.00005 -0.00004 -0.00032 -0.00036 2.06704 A50 1.95303 -0.00006 0.00007 0.00001 0.00008 1.95311 A51 1.81233 -0.00002 -0.00005 0.00074 0.00069 1.81301 A52 1.84602 0.00002 -0.00004 -0.00066 -0.00077 1.84526 A53 2.20742 0.00013 -0.00001 -0.00100 -0.00116 2.20625 A54 2.22504 -0.00016 0.00020 -0.00116 -0.00111 2.22393 A55 1.88893 -0.00009 -0.00014 0.00059 0.00045 1.88939 A56 1.84065 0.00048 0.00001 0.00209 0.00211 1.84276 A57 1.97315 0.00013 0.00008 0.00103 0.00111 1.97425 A58 1.90982 -0.00029 -0.00041 0.00573 0.00532 1.91514 A59 1.92039 0.00009 -0.00007 -0.00268 -0.00275 1.91764 A60 1.89860 0.00016 -0.00006 0.00361 0.00355 1.90215 A61 1.92643 0.00012 0.00001 -0.00208 -0.00228 1.92415 A62 2.11053 -0.00035 0.00062 -0.00160 -0.00099 2.10954 A63 1.97693 0.00000 0.00038 -0.00161 -0.00123 1.97571 A64 2.17958 0.00112 0.00049 0.00198 0.00247 2.18205 A65 1.80822 0.00005 0.00004 0.00117 0.00121 1.80943 A66 2.01499 -0.00001 -0.00022 0.00263 0.00242 2.01741 A67 1.81995 0.00001 0.00016 -0.00316 -0.00300 1.81695 A68 2.08129 0.00002 0.00026 -0.00384 -0.00358 2.07771 A69 1.80436 -0.00008 -0.00037 0.00304 0.00268 1.80704 A70 1.90723 0.00000 0.00010 0.00017 0.00027 1.90750 A71 2.03792 0.00032 0.00031 0.00355 0.00386 2.04178 A72 1.79988 0.00044 0.00003 -0.00045 -0.00041 1.79947 A73 1.73182 -0.00120 -0.00114 -0.00643 -0.00756 1.72425 A74 2.07892 -0.00040 -0.00037 -0.00739 -0.00777 2.07114 A75 1.99465 0.00013 0.00016 0.00336 0.00353 1.99817 A76 1.77005 0.00063 0.00096 0.00778 0.00874 1.77879 A77 2.07297 0.00018 -0.00021 0.00404 0.00382 2.07679 A78 1.82550 0.00018 0.00059 -0.00529 -0.00469 1.82082 A79 1.77736 -0.00072 0.00000 -0.00808 -0.00807 1.76929 A80 1.91797 -0.00017 -0.00022 0.00422 0.00400 1.92197 A81 2.04208 0.00037 0.00005 -0.00242 -0.00239 2.03969 A82 1.79677 0.00013 -0.00015 0.00737 0.00721 1.80398 D1 -0.00251 -0.00001 -0.00005 -0.00214 -0.00219 -0.00470 D2 3.14071 0.00004 0.00004 -0.00146 -0.00142 3.13929 D3 -0.00091 0.00003 0.00002 0.00348 0.00350 0.00259 D4 3.13905 -0.00002 -0.00007 0.00280 0.00273 -3.14140 D5 0.01326 -0.00002 -0.00029 0.00551 0.00523 0.01849 D6 3.13661 0.00014 0.00040 0.00932 0.00971 -3.13687 D7 -0.01714 0.00004 0.00030 -0.00705 -0.00674 -0.02388 D8 -3.06050 0.00007 -0.00143 0.02239 0.02096 -3.03954 D9 3.14158 -0.00012 -0.00034 -0.01058 -0.01092 3.13067 D10 0.09823 -0.00009 -0.00207 0.01886 0.01678 0.11501 D11 3.04711 -0.00004 0.00567 0.01762 0.02327 3.07038 D12 0.98354 0.00001 0.00517 0.02065 0.02584 1.00938 D13 -1.06312 -0.00007 0.00517 0.01674 0.02191 -1.04121 D14 -1.19303 0.00004 0.00603 0.01842 0.02443 -1.16861 D15 3.02658 0.00009 0.00553 0.02145 0.02699 3.05357 D16 0.97992 0.00001 0.00553 0.01754 0.02306 1.00298 D17 0.94279 -0.00018 0.00627 0.01811 0.02436 0.96715 D18 -1.12078 -0.00013 0.00577 0.02114 0.02693 -1.09385 D19 3.11574 -0.00021 0.00577 0.01723 0.02300 3.13874 D20 -2.19310 -0.00028 -0.01299 0.00928 -0.00371 -2.19681 D21 1.99529 -0.00026 -0.01312 0.00625 -0.00687 1.98842 D22 -0.06139 0.00003 -0.01376 0.00951 -0.00425 -0.06564 D23 3.12221 -0.00000 0.00033 -0.00268 -0.00235 3.11986 D24 -0.00123 -0.00001 0.00021 -0.00085 -0.00065 -0.00188 D25 -0.03156 0.00002 0.00020 0.00513 0.00532 -0.02624 D26 3.12818 0.00001 0.00007 0.00695 0.00702 3.13521 D27 -0.00249 0.00003 -0.00026 0.00261 0.00236 -0.00013 D28 3.12638 0.00005 -0.00009 0.00393 0.00384 3.13022 D29 -3.13448 0.00002 -0.00015 -0.00354 -0.00369 -3.13817 D30 -0.00561 0.00003 0.00001 -0.00222 -0.00221 -0.00782 D31 -3.13425 -0.00003 0.00029 -0.00942 -0.00913 3.13981 D32 -0.00440 -0.00001 0.00016 -0.00190 -0.00174 -0.00613 D33 2.99866 0.00001 0.00103 0.00038 0.00141 3.00007 D34 0.17141 0.00003 -0.00131 0.00497 0.00367 0.17508 D35 -0.16102 0.00001 0.00116 -0.00144 -0.00029 -0.16130 D36 -2.98827 0.00003 -0.00118 0.00316 0.00197 -2.98629 D37 0.00347 -0.00000 -0.00007 0.00062 0.00054 0.00401 D38 -3.12063 -0.00000 -0.00019 0.00238 0.00218 -3.11844 D39 0.00346 -0.00005 0.00014 -0.00367 -0.00353 -0.00007 D40 -3.12239 -0.00006 -0.00006 -0.00530 -0.00536 -3.12775 D41 0.01280 -0.00004 -0.00018 0.00522 0.00504 0.01784 D42 3.05484 -0.00004 0.00156 -0.02460 -0.02304 3.03181 D43 3.14120 -0.00002 -0.00001 0.00657 0.00657 -3.13542 D44 -0.09994 -0.00003 0.00173 -0.02324 -0.02151 -0.12145 D45 -1.54944 -0.00023 -0.00111 0.00051 -0.00062 -1.55006 D46 2.73465 -0.00025 -0.00139 0.00541 0.00403 2.73868 D47 0.52877 -0.00015 -0.00116 0.00572 0.00456 0.53333 D48 0.56045 0.00005 -0.00068 -0.00236 -0.00306 0.55739 D49 -1.43865 0.00003 -0.00096 0.00255 0.00158 -1.43706 D50 2.63865 0.00013 -0.00073 0.00286 0.00212 2.64077 D51 2.58076 -0.00009 -0.00075 0.00142 0.00065 2.58141 D52 0.58167 -0.00011 -0.00103 0.00633 0.00529 0.58696 D53 -1.62422 -0.00001 -0.00080 0.00664 0.00582 -1.61839 D54 1.92895 0.00010 0.00070 0.02236 0.02305 1.95200 D55 -0.21374 -0.00000 0.00019 0.02309 0.02326 -0.19048 D56 -2.28426 0.00009 0.00058 0.02290 0.02347 -2.26078 D57 -0.66386 -0.00013 0.00090 -0.01655 -0.01561 -0.67946 D58 -2.82150 0.00000 0.00093 -0.01643 -0.01549 -2.83699 D59 1.29569 -0.00010 0.00097 -0.01975 -0.01878 1.27691 D60 1.38329 -0.00013 0.00104 -0.02107 -0.02001 1.36328 D61 -0.77436 0.00001 0.00107 -0.02095 -0.01989 -0.79424 D62 -2.94035 -0.00009 0.00111 -0.02427 -0.02318 -2.96353 D63 -2.75860 -0.00006 0.00113 -0.02280 -0.02165 -2.78025 D64 1.36694 0.00007 0.00115 -0.02269 -0.02153 1.34541 D65 -0.79905 -0.00003 0.00119 -0.02601 -0.02483 -0.82388 D66 -1.23972 0.00005 0.00108 -0.02404 -0.02299 -1.26271 D67 3.11612 -0.00004 0.00073 -0.02016 -0.01940 3.09672 D68 0.97693 -0.00014 0.00069 -0.02112 -0.02043 0.95651 D69 2.62931 0.00011 -0.00057 0.02746 0.02688 2.65619 D70 0.56688 0.00007 -0.00082 0.03022 0.02938 0.59626 D71 -1.51733 0.00003 -0.00080 0.02936 0.02857 -1.48876 D72 -1.52715 0.00007 -0.00042 0.02223 0.02181 -1.50535 D73 2.69359 0.00003 -0.00066 0.02500 0.02431 2.71790 D74 0.60939 -0.00001 -0.00065 0.02413 0.02349 0.63288 D75 0.66618 0.00004 -0.00055 0.02905 0.02851 0.69470 D76 -1.39625 0.00001 -0.00079 0.03181 0.03101 -1.36524 D77 2.80273 -0.00003 -0.00078 0.03095 0.03020 2.83293 D78 -3.13066 -0.00010 0.00279 -0.03538 -0.03265 3.11988 D79 1.14496 0.00002 0.00267 -0.02976 -0.02703 1.11793 D80 -1.00666 0.00004 0.00275 -0.03405 -0.03130 -1.03797 D81 -2.46148 -0.00021 -0.00123 -0.01799 -0.01917 -2.48065 D82 0.79934 -0.00019 -0.00331 0.01770 0.01443 0.81377 D83 -0.40939 -0.00010 -0.00084 -0.02369 -0.02458 -0.43397 D84 2.85143 -0.00008 -0.00293 0.01200 0.00902 2.86045 D85 1.67692 -0.00003 -0.00099 -0.01671 -0.01769 1.65923 D86 -1.34545 -0.00001 -0.00308 0.01898 0.01591 -1.32954 D87 -0.22639 -0.00005 0.00034 -0.03270 -0.03233 -0.25871 D88 -2.35780 -0.00035 -0.00001 -0.02976 -0.02976 -2.38756 D89 1.85320 -0.00028 0.00023 -0.03623 -0.03602 1.81718 D90 0.62714 -0.00018 -0.00014 0.02808 0.02795 0.65509 D91 2.93471 -0.00012 0.00007 0.02594 0.02601 2.96073 D92 -1.25599 -0.00012 0.00019 0.02545 0.02564 -1.23036 D93 -2.72898 -0.00006 -0.00135 -0.00449 -0.00583 -2.73481 D94 1.28597 -0.00011 -0.00128 -0.00622 -0.00751 1.27846 D95 -0.83420 -0.00006 -0.00128 -0.00650 -0.00778 -0.84197 D96 -0.28690 0.00003 0.01605 0.01933 0.03537 -0.25153 D97 -2.60157 -0.00008 0.01629 0.02705 0.04335 -2.55822 D98 1.86456 -0.00050 0.01560 0.02078 0.03638 1.90093 D99 1.30363 0.00020 0.00092 0.00791 0.00884 1.31247 D100 -0.84246 0.00015 0.00086 0.00401 0.00488 -0.83758 D101 -2.70864 0.00019 0.00084 0.00037 0.00119 -2.70745 D102 2.31548 0.00041 0.01201 0.03464 0.04666 2.36214 D103 0.02502 -0.00014 0.01186 0.03601 0.04785 0.07287 D104 -2.18018 -0.00057 0.01109 0.02992 0.04102 -2.13917 D105 -3.11502 0.00045 0.00128 0.00601 0.00729 -3.10773 D106 1.28217 0.00042 0.00131 0.00475 0.00607 1.28824 D107 -0.95136 0.00044 0.00118 0.00736 0.00854 -0.94281 D108 1.28648 0.00024 -0.00088 0.00543 0.00456 1.29104 D109 -0.95707 -0.00000 -0.00088 0.00138 0.00052 -0.95655 D110 3.13828 -0.00044 -0.00073 -0.00247 -0.00323 3.13506 D111 2.92730 0.00068 0.00540 0.05723 0.06262 2.98992 D112 -1.17395 0.00034 0.00509 0.05898 0.06406 -1.10989 D113 1.08570 0.00038 0.00544 0.05759 0.06306 1.14876 D114 -2.51171 0.00009 -0.00486 -0.07851 -0.08339 -2.59510 D115 -0.22176 -0.00001 -0.00510 -0.08182 -0.08691 -0.30867 D116 1.88304 0.00008 -0.00545 -0.07253 -0.07797 1.80507 Item Value Threshold Converged? Maximum Force 0.001285 0.002500 YES RMS Force 0.000276 0.001667 YES Maximum Displacement 0.308587 0.010000 NO RMS Displacement 0.079863 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362133 0.000000 3 C 6.914127 4.452459 0.000000 4 C 2.670271 2.122188 5.916003 0.000000 5 C 2.307051 3.518760 7.154017 1.410658 0.000000 6 C 2.224993 2.204020 5.145896 1.398414 2.383602 7 C 6.472074 4.087970 1.525051 5.608197 6.899429 8 C 5.937285 4.698785 2.564835 5.744121 6.876236 9 C 4.405042 3.770405 3.183467 4.393894 5.427115 10 C 4.426042 2.546876 3.358564 3.642220 4.889196 11 N 3.538793 4.287642 8.145327 2.420429 1.353118 12 N 1.337860 4.436517 7.576007 2.377457 1.347539 13 N 1.338990 3.525432 5.725605 2.445771 2.816215 14 N 4.031215 1.312633 5.561887 1.382158 2.557747 15 N 3.565542 1.385450 4.071842 2.207029 3.523944 16 O 6.460798 5.387463 3.767660 6.427796 7.541658 17 O 3.996265 4.637782 4.514549 4.760728 5.539818 18 O 11.935539 9.890919 7.492595 10.733469 11.455847 19 O 10.635236 8.936139 5.793997 9.797121 10.599366 20 O 7.932400 3.941982 3.742860 5.762734 7.010117 21 O 11.413845 8.236638 5.138513 9.843067 10.998764 22 O 12.557921 10.075034 6.835018 11.313161 12.271951 23 O 6.748973 4.022600 3.040556 5.142340 6.173175 24 O 9.479028 7.071814 3.349806 8.387846 9.466283 25 O 5.692959 2.777924 2.434166 4.465401 5.824530 26 O 7.652438 4.424733 1.449411 6.171446 7.471511 27 O 10.371482 7.760881 5.252465 8.928567 9.862527 28 O 9.221022 5.882264 3.675870 7.460409 8.614022 29 P 11.420933 9.188378 6.272281 10.236349 11.102684 30 P 7.624883 4.257889 2.642784 5.851540 7.051852 31 P 9.990917 7.104419 4.049882 8.539292 9.634820 32 H 1.087396 5.396306 7.576886 3.757387 3.269961 33 H 5.421331 1.080001 4.149003 3.177485 4.552380 34 H 7.736815 5.540786 1.093677 6.936340 8.131635 35 H 6.204260 4.157359 1.092003 5.318787 6.453062 36 H 7.432678 4.801027 2.149384 6.486033 7.817473 37 H 6.424012 5.538855 2.680524 6.450273 7.498717 38 H 4.253649 3.719184 2.922264 4.182847 5.147884 39 H 4.650896 3.089153 4.237635 4.059228 5.232636 40 H 3.832961 5.266779 8.981746 3.315968 2.036799 41 H 4.348739 4.100886 8.065392 2.629209 2.048441 42 H 7.417278 6.128236 3.921994 7.310621 8.460855 43 H 3.022702 4.352143 5.028882 4.072903 4.695942 44 H 11.337850 9.558999 7.418235 10.229233 10.861491 45 H 10.068328 8.314383 4.904425 9.262938 10.137703 46 H 7.651368 3.698262 4.383244 5.332313 6.489161 47 H 12.106409 9.101592 5.869710 10.626690 11.737693 6 7 8 9 10 6 C 0.000000 7 C 4.655349 0.000000 8 C 4.532298 1.544745 0.000000 9 C 3.104094 2.380586 1.534257 0.000000 10 C 2.552639 2.345410 2.367743 1.547488 0.000000 11 N 3.648566 7.990121 8.107840 6.699842 6.057151 12 N 2.681595 7.253624 6.939893 5.415610 5.191570 13 N 1.346334 5.172342 4.635475 3.107724 3.119076 14 N 2.294979 5.334078 5.835704 4.725124 3.664706 15 N 1.379279 3.479799 3.673429 2.523373 1.467503 16 O 5.162427 2.446480 1.414912 2.382243 2.884819 17 O 3.365060 3.643798 2.435802 1.390169 2.487700 18 O 10.709607 9.011615 9.811414 10.010780 10.280143 19 O 9.467833 7.298732 7.865574 8.212959 8.752771 20 O 5.842470 4.344271 5.761617 5.780517 4.953833 21 O 9.592579 6.403652 7.603205 8.296577 8.232903 22 O 11.069095 8.290719 9.183200 9.768698 10.036690 23 O 5.066667 4.155007 5.113881 4.872841 4.671627 24 O 7.908275 4.816832 5.665439 6.290901 6.618580 25 O 3.652045 1.441835 2.379492 2.372485 1.417047 26 O 5.679408 2.409427 3.808911 4.317581 4.031442 27 O 8.836334 6.731506 7.732942 8.023144 8.101464 28 O 7.341591 4.913158 6.217694 6.561559 6.274451 29 P 10.052567 7.786947 8.611407 8.993202 9.292202 30 P 5.694173 3.711918 4.998304 5.111605 4.709135 31 P 8.276999 5.469033 6.572291 7.086469 7.121704 32 H 3.212959 7.109215 6.370436 4.875552 5.144175 33 H 3.227926 3.819242 4.746714 4.143236 2.816206 34 H 6.104690 2.179247 2.892205 3.818361 4.261674 35 H 4.588748 2.182095 2.807428 2.944640 3.300009 36 H 5.569127 1.096019 2.193183 3.306676 3.119125 37 H 5.236174 2.217601 1.099395 2.190909 3.345155 38 H 3.031340 2.681797 2.144395 1.102805 2.150919 39 H 2.972807 2.975408 2.811180 2.177527 1.096536 40 H 4.419006 8.857118 8.882323 7.430761 6.909645 41 H 4.002233 7.989917 8.297355 6.980810 6.196821 42 H 6.077513 2.706355 1.949679 3.232092 3.708332 43 H 2.698845 4.266700 3.262141 1.907971 2.663032 44 H 10.241194 8.926192 9.642754 9.706968 10.014680 45 H 8.833489 6.391746 6.941794 7.375024 7.944179 46 H 5.633101 4.959319 6.276470 6.068818 5.180655 47 H 10.366613 7.188659 8.296925 9.008547 9.053393 11 12 13 14 15 11 N 0.000000 12 N 2.323068 0.000000 13 N 4.168278 2.410963 0.000000 14 N 3.072006 3.718215 3.590553 0.000000 15 N 4.627107 4.039016 2.457736 2.261963 0.000000 16 O 8.799692 7.536353 5.156876 6.548686 4.331327 17 O 6.882943 5.210355 2.817600 5.403719 3.263110 18 O 11.807994 12.033314 11.333894 10.234863 10.153285 19 O 11.217706 10.988013 9.907652 9.482642 8.883918 20 O 7.460212 8.000105 7.012319 4.664228 4.748686 21 O 11.570705 11.726097 10.420046 9.044149 8.541456 22 O 12.806984 12.855852 11.715596 10.716940 10.249472 23 O 6.764524 6.902290 5.952406 4.548609 4.344413 24 O 10.229384 9.957743 8.494322 7.909996 7.012335 25 O 6.854265 6.327076 4.423515 4.071518 2.327052 26 O 8.289736 8.119053 6.514800 5.501277 4.490385 27 O 10.321754 10.541146 9.595910 8.285694 8.073751 28 O 9.141602 9.424093 8.284878 6.610684 6.329367 29 P 11.602743 11.660465 10.671446 9.718155 9.357535 30 P 7.664387 7.850050 6.669428 5.044670 4.673526 31 P 10.238842 10.302509 9.050478 7.855480 7.331154 32 H 4.379407 2.057381 2.060168 5.117683 4.485492 33 H 5.202836 5.513352 4.508363 2.131787 2.144529 34 H 9.146084 8.470638 6.552719 6.638179 5.089957 35 H 7.438704 6.825891 5.113304 5.104521 3.721277 36 H 8.878384 8.213369 6.113673 6.095985 4.322890 37 H 8.737792 7.468120 5.197024 6.612150 4.510937 38 H 6.372581 5.162665 3.085708 4.534965 2.609523 39 H 6.399552 5.461647 3.381447 4.135528 2.100799 40 H 1.009157 2.502695 4.710402 4.070308 5.510025 41 H 1.008694 3.233424 4.772059 2.796439 4.732056 42 H 9.701863 8.487044 6.111570 7.340317 5.168390 43 H 6.048387 4.264255 1.904193 4.907326 2.980038 44 H 11.187597 11.397094 10.818682 9.813789 9.795493 45 H 10.843970 10.505152 9.258604 8.960152 8.185201 46 H 6.797164 7.564682 6.861347 4.165771 4.693275 47 H 12.302635 12.426047 11.140904 9.875952 9.364883 16 17 18 19 20 16 O 0.000000 17 O 2.700475 0.000000 18 O 11.133871 11.150795 0.000000 19 O 9.163795 9.268604 2.506560 0.000000 20 O 6.693253 7.123515 7.242219 6.768984 0.000000 21 O 8.614975 9.627563 4.562817 4.163508 4.761903 22 O 10.343895 10.976888 2.598094 2.655267 6.994262 23 O 6.403450 6.134060 5.885164 5.038153 2.623844 24 O 6.852292 7.515933 4.554271 2.854042 4.689564 25 O 3.028815 3.606661 9.511426 8.059085 3.874395 26 O 4.837587 5.700097 7.056258 5.759030 2.498736 27 O 8.997082 9.284444 2.557056 2.555257 4.819815 28 O 7.333840 7.932465 5.086086 4.578792 2.477061 29 P 9.877548 10.170298 1.588775 1.599216 6.425224 30 P 6.141493 6.479996 6.169702 5.338243 1.602550 31 P 7.733559 8.398274 4.062371 3.244945 4.037180 32 H 6.809525 4.190940 12.563706 11.155663 8.904790 33 H 5.404269 5.185022 9.613552 8.735842 3.104704 34 H 4.009911 5.023919 7.253086 5.337584 4.515435 35 H 4.176122 4.233796 7.156589 5.468472 3.903958 36 H 2.564455 4.433510 9.428006 7.736974 4.588094 37 H 2.085482 2.868072 9.421985 7.306896 6.268100 38 H 3.315950 2.075408 9.125437 7.364229 5.478552 39 H 2.771249 2.625619 11.338322 9.789176 5.712227 40 H 9.576555 7.497557 12.341348 11.787749 8.388153 41 H 9.033552 7.341230 11.435468 11.016466 6.926294 42 H 0.969498 3.606954 11.183027 9.158388 6.956768 43 H 3.610119 0.985700 11.331730 9.570745 7.257730 44 H 11.006068 10.792572 0.972824 2.554720 7.234841 45 H 8.216705 8.443194 3.349215 0.988652 6.249509 46 H 7.240741 7.354607 7.361436 7.087598 0.972447 47 H 9.331477 10.307062 4.087160 3.835312 5.687852 21 22 23 24 25 21 O 0.000000 22 O 2.848026 0.000000 23 O 4.893697 6.192716 0.000000 24 O 2.649453 3.521167 3.603343 0.000000 25 O 7.022641 9.040555 4.036277 5.669837 0.000000 26 O 4.221559 6.326006 2.634432 3.150189 2.805638 27 O 2.548120 2.558405 3.813538 2.564899 7.180284 28 O 2.465883 4.525780 2.637275 2.631724 5.147335 29 P 3.253267 1.480988 5.192075 3.109344 8.428962 30 P 4.011576 5.919576 1.473999 3.251581 3.683495 31 P 1.586831 3.086382 3.481851 1.487681 6.051295 32 H 12.178607 13.199867 7.587365 10.109966 6.467273 33 H 7.560256 9.607985 3.815496 6.673545 2.501160 34 H 4.823831 6.336578 3.716834 2.845744 3.389804 35 H 5.503324 6.869430 2.472115 3.451988 2.740245 36 H 6.331448 8.426838 4.875917 5.062814 2.053447 37 H 7.451682 8.754353 5.286412 5.293019 3.315483 38 H 7.828220 9.081086 4.121630 5.690954 2.745104 39 H 9.082310 11.000643 5.717900 7.562930 2.073423 40 H 12.382487 13.478229 7.540775 10.975730 7.769986 41 H 11.140394 12.444567 6.446953 10.003644 6.807357 42 H 8.422488 10.177508 6.788742 6.761188 3.559517 43 H 10.068296 11.367571 6.182100 7.967955 3.962095 44 H 5.151044 3.427812 5.606028 4.741543 9.361084 45 H 3.837913 2.980064 4.547904 2.023843 7.229755 46 H 5.412467 7.436128 2.646691 5.300242 4.302062 47 H 0.988726 2.013880 5.577089 2.976621 7.884608 26 27 28 29 30 26 O 0.000000 27 O 4.599125 0.000000 28 O 2.522857 2.541870 0.000000 29 P 5.858924 1.653496 4.067575 0.000000 30 P 1.587999 3.740642 1.659689 5.233022 0.000000 31 P 3.302811 1.639383 1.600324 2.749058 2.892092 32 H 8.442346 11.101032 10.066039 12.051853 8.495334 33 H 3.826991 7.343593 5.242303 8.837845 3.691965 34 H 2.051873 5.128923 3.889074 5.910652 3.281015 35 H 2.083544 5.090279 3.835389 6.089477 2.647765 36 H 2.642375 7.068156 5.110980 8.107643 4.135981 37 H 4.083382 7.509323 6.309271 8.197092 5.263195 38 H 4.070048 7.267000 6.045673 8.197341 4.616338 39 H 4.863981 9.114259 7.179499 10.314917 5.643338 40 H 9.181964 11.004770 9.974493 12.222908 8.527525 41 H 8.033527 9.918238 8.690539 11.266742 7.279298 42 H 4.934078 9.037957 7.395104 9.842774 6.373136 43 H 6.117267 9.529247 8.215636 10.462997 6.688830 44 H 7.083972 2.836922 5.261517 2.164301 6.119136 45 H 4.965547 2.615316 4.120973 2.145320 4.749339 46 H 3.293613 5.098479 3.046509 6.733847 2.138529 47 H 5.083952 2.600857 3.308098 2.783557 4.853872 31 32 33 34 35 31 P 0.000000 32 H 10.731249 0.000000 33 H 6.571009 6.438949 0.000000 34 H 3.840765 8.311539 5.234098 0.000000 35 H 4.182315 6.854644 4.075618 1.778698 0.000000 36 H 5.646754 8.066310 4.350585 2.489680 3.073497 37 H 6.395064 6.750400 5.611789 2.629136 2.825480 38 H 6.494905 4.757411 4.154167 3.563703 2.326788 39 H 8.062078 5.295333 3.329504 5.067201 4.321473 40 H 11.013590 4.482241 6.199150 9.951788 8.218822 41 H 9.871469 5.266546 4.875872 9.091749 7.403901 42 H 7.679753 7.756600 6.018314 3.942720 4.510627 43 H 8.768107 3.219536 5.073999 5.649641 4.593234 44 H 4.379429 11.938732 9.379808 7.255183 6.947696 45 H 2.785530 10.587867 8.099092 4.382626 4.644435 46 H 4.598568 8.661414 2.970190 5.226349 4.338819 47 H 2.125192 12.834562 8.469393 5.444202 6.169461 36 37 38 39 40 36 H 0.000000 37 H 2.789074 0.000000 38 H 3.746873 2.419665 0.000000 39 H 3.475127 3.865555 3.047464 0.000000 40 H 9.776482 9.457510 7.065802 7.240439 0.000000 41 H 8.830654 8.957042 6.630378 6.588219 1.742858 42 H 2.479840 2.303688 4.052288 3.615150 10.495654 43 H 5.134231 3.717517 2.291475 2.819688 6.609085 44 H 9.447217 9.254986 8.762495 11.093967 11.667655 45 H 6.807618 6.370572 6.580238 8.956921 11.458400 46 H 5.330312 6.811232 5.693740 5.949869 7.705695 47 H 7.136794 8.042186 8.489052 9.926706 13.079994 41 42 43 44 45 41 H 0.000000 42 H 9.895103 0.000000 43 H 6.582456 4.544733 0.000000 44 H 10.849327 11.131321 10.904884 0.000000 45 H 10.675335 8.185661 8.804201 3.403044 0.000000 46 H 6.187664 7.603109 7.359430 7.262157 6.656803 47 H 11.885377 9.108639 10.756381 4.801303 3.673371 46 47 46 H 0.000000 47 H 6.287509 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.756147 -1.206353 -1.852554 2 6 0 3.119906 -0.671703 1.581480 3 6 0 -0.176595 1.845463 -0.037577 4 6 0 4.443543 -1.824877 0.389063 5 6 0 5.280568 -2.776454 -0.230489 6 6 0 4.358086 -0.578613 -0.239495 7 6 0 1.055265 2.644045 0.375423 8 6 0 1.875421 3.167876 -0.824237 9 6 0 2.831124 1.993106 -1.070189 10 6 0 3.144215 1.577697 0.387250 11 7 0 5.473568 -4.012710 0.284632 12 7 0 5.929517 -2.438993 -1.362234 13 7 0 4.996871 -0.215733 -1.367718 14 7 0 3.657999 -1.867665 1.525483 15 7 0 3.484753 0.157760 0.533458 16 8 0 2.657864 4.290594 -0.464706 17 8 0 3.930281 2.348399 -1.843618 18 8 0 -6.102982 -2.504040 -1.486279 19 8 0 -4.842171 -0.576175 -2.474476 20 8 0 -0.620959 -0.534337 2.816909 21 8 0 -4.982700 0.802448 1.451647 22 8 0 -6.694918 -0.124763 -0.626776 23 8 0 -0.651801 -1.142477 0.264700 24 8 0 -3.372297 1.040854 -0.638655 25 8 0 1.959589 1.811384 1.128922 26 8 0 -0.804145 1.329479 1.162728 27 8 0 -4.453596 -1.203399 -0.028062 28 8 0 -2.745486 -0.226492 1.581010 29 15 0 -5.642363 -1.018402 -1.162371 30 15 0 -1.106143 -0.221385 1.321977 31 15 0 -3.846084 0.221391 0.509039 32 1 0 6.302331 -0.981384 -2.765518 33 1 0 2.440121 -0.321303 2.344051 34 1 0 -0.918197 2.477756 -0.533926 35 1 0 0.079081 1.014081 -0.697807 36 1 0 0.746265 3.465213 1.032279 37 1 0 1.255914 3.375682 -1.708373 38 1 0 2.247414 1.176028 -1.526088 39 1 0 3.967943 2.187703 0.776808 40 1 0 5.982101 -4.688293 -0.266166 41 1 0 4.897384 -4.328910 1.049807 42 1 0 2.065131 5.048726 -0.347098 43 1 0 4.476987 1.531569 -1.917816 44 1 0 -5.436371 -3.011321 -1.980932 45 1 0 -4.212106 0.152330 -2.251474 46 1 0 -0.262615 -1.437018 2.865999 47 1 0 -5.851000 0.743553 0.982430 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2082689 0.0570664 0.0520383 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4064.8177505151 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67160067 A.U. after 12 cycles Convg = 0.7645D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001844600 RMS 0.000431873 Step number 62 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.70D-01 RLast= 2.75D-01 DXMaxT set to 2.00D-01 Eigenvalues --- 0.00004 0.00188 0.00313 0.00439 0.00520 Eigenvalues --- 0.00702 0.00766 0.00922 0.01290 0.01474 Eigenvalues --- 0.01857 0.02027 0.02115 0.02186 0.02251 Eigenvalues --- 0.02377 0.02573 0.02746 0.02869 0.03036 Eigenvalues --- 0.03246 0.03346 0.03708 0.03897 0.04220 Eigenvalues --- 0.04293 0.04625 0.05138 0.05293 0.05324 Eigenvalues --- 0.05453 0.05547 0.05730 0.05849 0.06107 Eigenvalues --- 0.06253 0.06489 0.06808 0.07441 0.07733 Eigenvalues --- 0.08182 0.09530 0.10365 0.12004 0.12955 Eigenvalues --- 0.13565 0.13622 0.14095 0.14760 0.14867 Eigenvalues --- 0.15345 0.15494 0.15664 0.15900 0.15997 Eigenvalues --- 0.16003 0.16012 0.16126 0.16204 0.16294 Eigenvalues --- 0.16525 0.16616 0.17283 0.17325 0.17753 Eigenvalues --- 0.18691 0.19117 0.20092 0.20638 0.20958 Eigenvalues --- 0.22002 0.22614 0.23454 0.23712 0.23818 Eigenvalues --- 0.23933 0.24577 0.24938 0.25046 0.25108 Eigenvalues --- 0.25756 0.26297 0.27624 0.28409 0.28748 Eigenvalues --- 0.29716 0.31973 0.33923 0.34072 0.34093 Eigenvalues --- 0.34251 0.34286 0.34680 0.36908 0.38796 Eigenvalues --- 0.38963 0.40136 0.41405 0.42891 0.43442 Eigenvalues --- 0.44031 0.44341 0.44973 0.45907 0.47706 Eigenvalues --- 0.50135 0.51135 0.51181 0.51822 0.52436 Eigenvalues --- 0.53515 0.53672 0.55334 0.56152 0.56831 Eigenvalues --- 0.61321 0.62229 0.64570 0.66865 0.68989 Eigenvalues --- 0.75631 0.76973 0.78179 0.78466 0.80705 Eigenvalues --- 0.91041 0.93961 0.97390 0.98275 0.98727 Eigenvalues --- 0.99463 0.99730 1.00746 1.02466 1.28835 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.35881 0.59113 0.02996 0.02010 Cosine: 0.872 > 0.500 Length: 1.151 GDIIS step was calculated using 4 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.04504765 RMS(Int)= 0.00029260 Iteration 2 RMS(Cart)= 0.00119549 RMS(Int)= 0.00001354 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001353 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52819 -0.00008 0.00011 -0.00005 0.00006 2.52825 R2 2.53033 -0.00019 -0.00011 -0.00008 -0.00018 2.53014 R3 2.05488 0.00008 0.00019 0.00003 0.00022 2.05510 R4 2.48052 -0.00072 -0.00054 -0.00008 -0.00062 2.47989 R5 2.61812 -0.00022 -0.00057 -0.00002 -0.00060 2.61752 R6 2.04091 0.00022 0.00055 -0.00015 0.00041 2.04131 R7 2.88193 -0.00084 -0.00187 0.00032 -0.00155 2.88037 R8 2.73899 0.00082 -0.00059 0.00002 -0.00057 2.73842 R9 2.06675 -0.00020 -0.00009 -0.00017 -0.00026 2.06649 R10 2.06359 0.00025 0.00068 0.00002 0.00070 2.06429 R11 2.66576 0.00012 0.00025 -0.00005 0.00020 2.66596 R12 2.64262 -0.00014 0.00030 -0.00002 0.00028 2.64290 R13 2.61190 0.00001 0.00033 -0.00001 0.00033 2.61223 R14 2.55702 -0.00023 -0.00028 0.00016 -0.00012 2.55691 R15 2.54648 -0.00001 -0.00011 0.00006 -0.00006 2.54642 R16 2.54420 -0.00089 -0.00075 -0.00038 -0.00113 2.54307 R17 2.60646 -0.00040 -0.00087 -0.00012 -0.00100 2.60546 R18 2.91915 -0.00046 -0.00219 -0.00029 -0.00250 2.91664 R19 2.72467 -0.00044 -0.00172 -0.00012 -0.00185 2.72282 R20 2.07118 -0.00005 0.00026 -0.00014 0.00013 2.07130 R21 2.89933 0.00144 0.00397 0.00070 0.00467 2.90400 R22 2.67380 0.00084 0.00055 0.00031 0.00085 2.67465 R23 2.07755 -0.00004 0.00022 -0.00009 0.00013 2.07769 R24 2.92433 0.00055 0.00088 -0.00047 0.00042 2.92475 R25 2.62704 0.00087 0.00103 0.00016 0.00119 2.62823 R26 2.08400 0.00055 0.00077 0.00007 0.00084 2.08484 R27 2.77318 -0.00035 -0.00073 -0.00033 -0.00105 2.77213 R28 2.67783 -0.00048 -0.00139 0.00044 -0.00094 2.67689 R29 2.07215 -0.00004 -0.00007 0.00005 -0.00002 2.07214 R30 1.90703 -0.00004 -0.00009 0.00009 -0.00000 1.90703 R31 1.90615 -0.00004 0.00000 0.00006 0.00006 1.90621 R32 1.83209 0.00006 0.00016 -0.00008 0.00008 1.83217 R33 1.86270 0.00042 -0.00081 0.00023 -0.00058 1.86212 R34 3.00235 0.00007 -0.00043 0.00050 0.00007 3.00242 R35 1.83837 0.00006 0.00002 0.00008 0.00010 1.83847 R36 3.02208 -0.00124 -0.00034 -0.00046 -0.00080 3.02128 R37 1.86828 -0.00139 -0.00072 0.00034 -0.00038 1.86791 R38 3.02838 0.00001 -0.00020 0.00045 0.00025 3.02863 R39 1.83766 0.00017 0.00006 0.00018 0.00025 1.83790 R40 2.99868 0.00029 -0.00058 0.00038 -0.00020 2.99847 R41 1.86842 -0.00016 0.00017 -0.00012 0.00005 1.86847 R42 2.79866 -0.00008 0.00016 -0.00012 0.00004 2.79870 R43 2.78545 0.00027 -0.00028 0.00010 -0.00018 2.78527 R44 2.81131 -0.00062 -0.00014 -0.00014 -0.00028 2.81103 R45 3.00088 0.00012 -0.00151 -0.00002 -0.00153 2.99935 R46 3.12465 0.00114 0.00014 0.00068 0.00082 3.12547 R47 3.09799 0.00102 0.00409 -0.00048 0.00361 3.10159 R48 3.13636 -0.00049 0.00288 -0.00054 0.00234 3.13870 R49 3.02417 -0.00105 -0.00149 0.00002 -0.00147 3.02270 A1 2.24262 -0.00011 -0.00023 -0.00006 -0.00029 2.24233 A2 2.01887 0.00010 -0.00009 0.00013 0.00004 2.01891 A3 2.02169 0.00001 0.00032 -0.00006 0.00026 2.02194 A4 1.98806 0.00045 0.00031 0.00021 0.00051 1.98856 A5 2.19414 0.00001 0.00094 0.00014 0.00109 2.19523 A6 2.10091 -0.00046 -0.00129 -0.00033 -0.00162 2.09928 A7 1.88797 0.00078 0.00159 0.00349 0.00508 1.89305 A8 1.94753 -0.00058 -0.00250 -0.00114 -0.00363 1.94390 A9 1.95334 -0.00035 -0.00046 -0.00026 -0.00072 1.95261 A10 1.86300 -0.00006 -0.00014 -0.00205 -0.00218 1.86082 A11 1.90820 -0.00022 -0.00014 0.00036 0.00021 1.90841 A12 1.90131 0.00045 0.00167 -0.00043 0.00124 1.90255 A13 2.02642 -0.00002 -0.00055 -0.00002 -0.00057 2.02585 A14 2.31510 -0.00009 0.00035 0.00001 0.00037 2.31547 A15 1.94166 0.00011 0.00017 0.00001 0.00019 1.94185 A16 2.13381 -0.00006 0.00006 -0.00001 0.00005 2.13387 A17 2.07794 -0.00004 -0.00001 0.00002 0.00001 2.07795 A18 2.07127 0.00010 -0.00004 -0.00001 -0.00005 2.07122 A19 2.19922 -0.00004 0.00059 -0.00002 0.00058 2.19980 A20 1.83651 -0.00007 -0.00043 0.00009 -0.00036 1.83615 A21 2.24739 0.00011 -0.00018 -0.00007 -0.00023 2.24715 A22 1.97808 0.00053 -0.00108 0.00002 -0.00108 1.97700 A23 1.92383 -0.00029 0.00129 0.00000 0.00128 1.92511 A24 1.90382 -0.00010 0.00067 -0.00023 0.00045 1.90426 A25 1.84282 0.00005 0.00124 0.00006 0.00133 1.84415 A26 1.94019 -0.00020 0.00077 -0.00023 0.00055 1.94073 A27 1.87162 -0.00003 -0.00301 0.00042 -0.00260 1.86902 A28 1.76763 -0.00001 0.00041 0.00046 0.00090 1.76853 A29 1.94480 -0.00015 0.00173 -0.00019 0.00153 1.94633 A30 1.97085 -0.00019 -0.00282 -0.00024 -0.00307 1.96778 A31 1.87951 0.00038 0.00188 -0.00010 0.00178 1.88129 A32 1.94638 -0.00001 -0.00196 0.00014 -0.00183 1.94455 A33 1.94548 0.00001 0.00087 -0.00003 0.00085 1.94633 A34 1.75239 -0.00043 0.00289 -0.00126 0.00170 1.75408 A35 1.96710 0.00022 0.00208 -0.00080 0.00125 1.96835 A36 1.87955 -0.00008 -0.00041 0.00039 -0.00003 1.87953 A37 2.01819 0.00041 -0.00231 0.00090 -0.00143 2.01677 A38 1.87291 -0.00003 0.00091 -0.00018 0.00073 1.87364 A39 1.95828 -0.00013 -0.00258 0.00075 -0.00181 1.95647 A40 1.98288 0.00150 0.00018 0.00204 0.00220 1.98509 A41 1.85410 -0.00001 0.00295 -0.00082 0.00220 1.85630 A42 1.91478 -0.00017 0.00180 -0.00087 0.00092 1.91570 A43 1.87697 -0.00092 -0.00030 -0.00095 -0.00128 1.87569 A44 1.90557 -0.00040 -0.00202 0.00002 -0.00199 1.90358 A45 1.92870 -0.00002 -0.00268 0.00056 -0.00213 1.92657 A46 2.06659 0.00004 0.00037 -0.00040 -0.00003 2.06656 A47 2.08715 -0.00011 -0.00017 -0.00040 -0.00057 2.08658 A48 2.08521 0.00006 0.00022 -0.00040 -0.00018 2.08503 A49 2.06704 -0.00013 0.00023 -0.00007 0.00017 2.06721 A50 1.95311 0.00034 -0.00004 0.00016 0.00011 1.95322 A51 1.81301 -0.00033 -0.00046 -0.00016 -0.00061 1.81240 A52 1.84526 -0.00016 0.00049 -0.00018 0.00034 1.84560 A53 2.20625 -0.00081 0.00076 -0.00101 -0.00018 2.20607 A54 2.22393 0.00100 0.00070 0.00062 0.00139 2.22532 A55 1.88939 -0.00002 -0.00028 -0.00009 -0.00037 1.88902 A56 1.84276 0.00115 -0.00134 0.00152 0.00018 1.84293 A57 1.97425 0.00008 -0.00073 -0.00021 -0.00094 1.97331 A58 1.91514 -0.00135 -0.00341 -0.00051 -0.00392 1.91122 A59 1.91764 0.00036 0.00180 0.00044 0.00224 1.91988 A60 1.90215 -0.00053 -0.00232 0.00028 -0.00204 1.90011 A61 1.92415 0.00048 0.00149 -0.00006 0.00153 1.92568 A62 2.10954 0.00023 0.00061 -0.00029 0.00033 2.10987 A63 1.97571 0.00184 0.00079 0.00035 0.00114 1.97684 A64 2.18205 -0.00046 -0.00134 -0.00139 -0.00273 2.17932 A65 1.80943 0.00006 -0.00078 0.00057 -0.00021 1.80922 A66 2.01741 -0.00056 -0.00157 0.00023 -0.00134 2.01607 A67 1.81695 0.00034 0.00194 -0.00084 0.00111 1.81805 A68 2.07771 0.00056 0.00235 -0.00009 0.00226 2.07996 A69 1.80704 -0.00064 -0.00172 -0.00024 -0.00196 1.80508 A70 1.90750 0.00021 -0.00022 0.00020 -0.00002 1.90748 A71 2.04178 -0.00010 -0.00239 0.00011 -0.00228 2.03950 A72 1.79947 -0.00004 0.00020 0.00076 0.00096 1.80043 A73 1.72425 0.00031 0.00467 0.00038 0.00505 1.72930 A74 2.07114 0.00074 0.00495 0.00068 0.00562 2.07676 A75 1.99817 -0.00048 -0.00225 -0.00097 -0.00323 1.99495 A76 1.77879 -0.00052 -0.00545 -0.00103 -0.00648 1.77231 A77 2.07679 -0.00028 -0.00252 0.00032 -0.00219 2.07460 A78 1.82082 0.00166 0.00311 0.00031 0.00341 1.82423 A79 1.76929 0.00007 0.00516 -0.00068 0.00448 1.77376 A80 1.92197 -0.00055 -0.00265 0.00023 -0.00242 1.91955 A81 2.03969 0.00010 0.00152 0.00022 0.00175 2.04143 A82 1.80398 -0.00091 -0.00450 -0.00052 -0.00502 1.79896 D1 -0.00470 0.00004 0.00149 -0.00017 0.00131 -0.00339 D2 3.13929 0.00004 0.00097 0.00008 0.00105 3.14034 D3 0.00259 -0.00008 -0.00236 0.00000 -0.00236 0.00023 D4 -3.14140 -0.00008 -0.00185 -0.00025 -0.00210 3.13968 D5 0.01849 -0.00022 -0.00342 0.00022 -0.00319 0.01530 D6 -3.13687 -0.00024 -0.00636 0.00128 -0.00508 3.14124 D7 -0.02388 0.00021 0.00438 -0.00119 0.00318 -0.02070 D8 -3.03954 -0.00009 -0.01349 0.00334 -0.01014 -3.04968 D9 3.13067 0.00023 0.00712 -0.00218 0.00493 3.13560 D10 0.11501 -0.00008 -0.01075 0.00235 -0.00839 0.10662 D11 3.07038 -0.00003 -0.01402 -0.00414 -0.01815 3.05224 D12 1.00938 -0.00024 -0.01577 -0.00423 -0.02001 0.98936 D13 -1.04121 0.00002 -0.01327 -0.00460 -0.01787 -1.05908 D14 -1.16861 0.00004 -0.01464 -0.00515 -0.01978 -1.18839 D15 3.05357 -0.00017 -0.01639 -0.00524 -0.02164 3.03193 D16 1.00298 0.00009 -0.01389 -0.00561 -0.01950 0.98349 D17 0.96715 -0.00006 -0.01461 -0.00673 -0.02133 0.94582 D18 -1.09385 -0.00027 -0.01636 -0.00682 -0.02319 -1.11705 D19 3.13874 -0.00001 -0.01386 -0.00719 -0.02105 3.11769 D20 -2.19681 -0.00005 -0.00307 0.02395 0.02088 -2.17593 D21 1.98842 0.00025 -0.00090 0.02455 0.02366 2.01207 D22 -0.06564 -0.00013 -0.00273 0.02601 0.02329 -0.04235 D23 3.11986 0.00004 0.00149 0.00003 0.00152 3.12138 D24 -0.00188 -0.00001 0.00034 0.00003 0.00037 -0.00151 D25 -0.02624 0.00002 -0.00350 0.00148 -0.00202 -0.02826 D26 3.13521 -0.00002 -0.00465 0.00149 -0.00316 3.13204 D27 -0.00013 -0.00003 -0.00147 -0.00022 -0.00170 -0.00183 D28 3.13022 -0.00003 -0.00254 -0.00041 -0.00295 3.12727 D29 -3.13817 -0.00002 0.00246 -0.00138 0.00109 -3.13708 D30 -0.00782 -0.00002 0.00140 -0.00156 -0.00016 -0.00798 D31 3.13981 0.00016 0.00598 -0.00056 0.00542 -3.13796 D32 -0.00613 0.00015 0.00116 0.00085 0.00201 -0.00412 D33 3.00007 -0.00002 -0.00092 -0.00174 -0.00266 2.99741 D34 0.17508 -0.00002 -0.00245 0.00250 0.00005 0.17513 D35 -0.16130 0.00002 0.00023 -0.00175 -0.00152 -0.16282 D36 -2.98629 0.00002 -0.00130 0.00250 0.00119 -2.98510 D37 0.00401 0.00000 -0.00033 0.00014 -0.00018 0.00383 D38 -3.11844 -0.00004 -0.00144 0.00015 -0.00129 -3.11973 D39 -0.00007 0.00007 0.00232 0.00020 0.00252 0.00245 D40 -3.12775 0.00007 0.00363 0.00043 0.00407 -3.12369 D41 0.01784 -0.00011 -0.00325 0.00158 -0.00167 0.01617 D42 3.03181 0.00002 0.01486 -0.00317 0.01170 3.04350 D43 -3.13542 -0.00011 -0.00435 0.00139 -0.00296 -3.13838 D44 -0.12145 0.00002 0.01376 -0.00336 0.01041 -0.11105 D45 -1.55006 0.00011 0.00027 -0.00309 -0.00280 -1.55286 D46 2.73868 -0.00026 -0.00278 -0.00314 -0.00592 2.73276 D47 0.53333 -0.00000 -0.00311 -0.00276 -0.00586 0.52746 D48 0.55739 0.00009 0.00206 -0.00303 -0.00096 0.55643 D49 -1.43706 -0.00028 -0.00099 -0.00309 -0.00408 -1.44114 D50 2.64077 -0.00002 -0.00132 -0.00271 -0.00402 2.63675 D51 2.58141 -0.00001 -0.00041 -0.00261 -0.00301 2.57840 D52 0.58696 -0.00038 -0.00346 -0.00267 -0.00613 0.58083 D53 -1.61839 -0.00012 -0.00379 -0.00229 -0.00607 -1.62446 D54 1.95200 0.00022 -0.01508 0.00704 -0.00804 1.94396 D55 -0.19048 -0.00029 -0.01528 0.00698 -0.00829 -0.19877 D56 -2.26078 -0.00008 -0.01533 0.00701 -0.00832 -2.26911 D57 -0.67946 0.00018 0.01017 -0.00153 0.00863 -0.67083 D58 -2.83699 -0.00015 0.01007 -0.00142 0.00865 -2.82834 D59 1.27691 -0.00007 0.01226 -0.00212 0.01013 1.28704 D60 1.36328 0.00015 0.01303 -0.00156 0.01145 1.37473 D61 -0.79424 -0.00017 0.01293 -0.00146 0.01147 -0.78277 D62 -2.96353 -0.00009 0.01511 -0.00216 0.01296 -2.95057 D63 -2.78025 0.00041 0.01414 -0.00158 0.01255 -2.76770 D64 1.34541 0.00009 0.01404 -0.00147 0.01257 1.35798 D65 -0.82388 0.00017 0.01622 -0.00217 0.01405 -0.80982 D66 -1.26271 0.00018 0.01436 -0.00719 0.00719 -1.25552 D67 3.09672 0.00006 0.01203 -0.00759 0.00443 3.10115 D68 0.95651 -0.00018 0.01266 -0.00768 0.00498 0.96149 D69 2.65619 -0.00066 -0.01756 0.00494 -0.01262 2.64358 D70 0.59626 -0.00036 -0.01922 0.00548 -0.01373 0.58253 D71 -1.48876 -0.00025 -0.01871 0.00575 -0.01296 -1.50172 D72 -1.50535 -0.00048 -0.01425 0.00357 -0.01067 -1.51602 D73 2.71790 -0.00019 -0.01591 0.00411 -0.01179 2.70612 D74 0.63288 -0.00007 -0.01539 0.00438 -0.01101 0.62187 D75 0.69470 -0.00038 -0.01861 0.00509 -0.01353 0.68117 D76 -1.36524 -0.00008 -0.02027 0.00563 -0.01464 -1.37988 D77 2.83293 0.00003 -0.01976 0.00590 -0.01387 2.81906 D78 3.11988 0.00017 0.02113 -0.00174 0.01941 3.13929 D79 1.11793 0.00030 0.01744 -0.00014 0.01727 1.13520 D80 -1.03797 0.00013 0.02020 -0.00126 0.01895 -1.01902 D81 -2.48065 0.00030 0.01256 -0.00694 0.00558 -2.47507 D82 0.81377 0.00006 -0.00911 -0.00135 -0.01049 0.80328 D83 -0.43397 0.00056 0.01612 -0.00739 0.00875 -0.42522 D84 2.86045 0.00031 -0.00555 -0.00179 -0.00732 2.85313 D85 1.65923 -0.00022 0.01160 -0.00726 0.00434 1.66357 D86 -1.32954 -0.00047 -0.01006 -0.00167 -0.01173 -1.34127 D87 -0.25871 0.00016 0.02120 -0.00809 0.01310 -0.24562 D88 -2.38756 -0.00110 0.01950 -0.00953 0.00997 -2.37759 D89 1.81718 -0.00006 0.02363 -0.00930 0.01434 1.83153 D90 0.65509 -0.00051 -0.01935 0.00678 -0.01257 0.64252 D91 2.96073 -0.00013 -0.01806 0.00733 -0.01073 2.94999 D92 -1.23036 0.00005 -0.01787 0.00713 -0.01074 -1.24110 D93 -2.73481 -0.00024 0.00441 0.00012 0.00453 -2.73028 D94 1.27846 0.00004 0.00547 -0.00066 0.00481 1.28327 D95 -0.84197 -0.00007 0.00568 -0.00068 0.00500 -0.83697 D96 -0.25153 0.00020 -0.02004 -0.02283 -0.04288 -0.29441 D97 -2.55822 -0.00069 -0.02512 -0.02452 -0.04964 -2.60786 D98 1.90093 -0.00022 -0.02075 -0.02371 -0.04446 1.85647 D99 1.31247 0.00015 -0.00571 -0.00105 -0.00676 1.30571 D100 -0.83758 -0.00032 -0.00309 -0.00182 -0.00491 -0.84249 D101 -2.70745 0.00015 -0.00089 -0.00112 -0.00201 -2.70945 D102 2.36214 -0.00005 -0.02799 -0.00746 -0.03545 2.32669 D103 0.07287 -0.00045 -0.02879 -0.00886 -0.03764 0.03523 D104 -2.13917 0.00013 -0.02453 -0.00715 -0.03168 -2.17085 D105 -3.10773 0.00008 -0.00509 0.00004 -0.00505 -3.11278 D106 1.28824 0.00013 -0.00430 -0.00022 -0.00452 1.28372 D107 -0.94281 -0.00027 -0.00592 -0.00008 -0.00600 -0.94882 D108 1.29104 -0.00010 -0.00280 0.00369 0.00089 1.29193 D109 -0.95655 -0.00054 -0.00014 0.00294 0.00280 -0.95375 D110 3.13506 0.00020 0.00225 0.00288 0.00513 3.14018 D111 2.98992 0.00037 -0.03925 0.00930 -0.02995 2.95997 D112 -1.10989 0.00021 -0.04019 0.00919 -0.03100 -1.14089 D113 1.14876 0.00045 -0.03947 0.00864 -0.03083 1.11793 D114 -2.59510 0.00069 0.05286 -0.00038 0.05249 -2.54261 D115 -0.30867 0.00046 0.05500 -0.00037 0.05462 -0.25405 D116 1.80507 -0.00085 0.04924 -0.00034 0.04890 1.85397 Item Value Threshold Converged? Maximum Force 0.001845 0.002500 YES RMS Force 0.000432 0.001667 YES Maximum Displacement 0.176374 0.010000 NO RMS Displacement 0.045309 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361352 0.000000 3 C 6.890728 4.429886 0.000000 4 C 2.670523 2.121565 5.887970 0.000000 5 C 2.307170 3.518322 7.121552 1.410765 0.000000 6 C 2.224499 2.203631 5.126697 1.398560 2.383392 7 C 6.463609 4.076480 1.524228 5.596032 6.885795 8 C 5.937249 4.694421 2.562132 5.740823 6.872039 9 C 4.401621 3.769939 3.185260 4.392367 5.424003 10 C 4.425841 2.545979 3.354614 3.641996 4.889122 11 N 3.538812 4.287612 8.108257 2.420505 1.353057 12 N 1.337895 4.435779 7.545739 2.377532 1.347510 13 N 1.338894 3.524388 5.709634 2.445730 2.816049 14 N 4.031568 1.312303 5.532746 1.382332 2.558210 15 N 3.564466 1.385133 4.058968 2.206426 3.523203 16 O 6.480538 5.397684 3.765496 6.443708 7.559270 17 O 4.009656 4.643209 4.518205 4.771909 5.552292 18 O 11.989895 9.907739 7.530475 10.756876 11.474208 19 O 10.684678 8.946243 5.823612 9.814166 10.611537 20 O 7.794860 3.804355 3.729929 5.610779 6.851791 21 O 11.344277 8.132809 5.105165 9.744052 10.896928 22 O 12.565752 10.036701 6.840135 11.284903 12.241633 23 O 6.670277 3.985549 3.046075 5.069803 6.084954 24 O 9.448501 7.022025 3.352089 8.333993 9.404829 25 O 5.689673 2.773198 2.433778 4.460859 5.819696 26 O 7.607695 4.378912 1.449110 6.117563 7.412024 27 O 10.371304 7.738975 5.281442 8.902850 9.827721 28 O 9.139440 5.794303 3.684368 7.357672 8.500186 29 P 11.448583 9.178445 6.296457 10.232127 11.093547 30 P 7.536865 4.179221 2.642055 5.754445 6.945591 31 P 9.945724 7.037457 4.049459 8.468818 9.557111 32 H 1.087513 5.395623 7.555321 3.757753 3.270161 33 H 5.420396 1.080217 4.125594 3.177372 4.552636 34 H 7.725245 5.519823 1.093540 6.914649 8.106446 35 H 6.176485 4.149006 1.092373 5.296921 6.423536 36 H 7.428706 4.790807 2.149040 6.476964 7.807852 37 H 6.415703 5.526707 2.672835 6.437219 7.483280 38 H 4.229623 3.717153 2.931389 4.169278 5.128147 39 H 4.657332 3.088410 4.238020 4.062995 5.238807 40 H 3.832903 5.266278 8.941508 3.315914 2.036728 41 H 4.348433 4.100370 8.025847 2.628761 2.048078 42 H 7.435194 6.132556 3.915965 7.321511 8.473880 43 H 3.038834 4.368017 5.030389 4.093225 4.715707 44 H 11.413609 9.603555 7.469522 10.278740 10.904562 45 H 10.098765 8.308244 4.925693 9.261485 10.130659 46 H 7.526513 3.591801 4.388062 5.194874 6.339670 47 H 12.054761 9.010415 5.837288 10.543818 11.653402 6 7 8 9 10 6 C 0.000000 7 C 4.647925 0.000000 8 C 4.532618 1.543421 0.000000 9 C 3.103631 2.382343 1.536730 0.000000 10 C 2.552540 2.345446 2.371482 1.547711 0.000000 11 N 3.648447 7.974307 8.101918 6.696348 6.057302 12 N 2.681061 7.241573 6.937059 5.411676 5.191370 13 N 1.345735 5.167296 4.638232 3.106422 3.118676 14 N 2.295391 5.320225 5.830475 4.724136 3.664233 15 N 1.378751 3.474453 3.674184 2.524916 1.466947 16 O 5.179465 2.447005 1.415364 2.386184 2.898475 17 O 3.376241 3.644679 2.439425 1.390797 2.487300 18 O 10.756951 9.047173 9.866438 10.088179 10.331397 19 O 9.509914 7.330299 7.919515 8.288100 8.801257 20 O 5.711488 4.317421 5.721528 5.715861 4.872794 21 O 9.516083 6.352968 7.569038 8.266084 8.171298 22 O 11.065464 8.285575 9.200302 9.802648 10.038667 23 O 5.008599 4.159679 5.103608 4.856284 4.656460 24 O 7.878217 4.818194 5.680395 6.307907 6.613148 25 O 3.649296 1.440856 2.378848 2.374231 1.416548 26 O 5.639153 2.412931 3.808589 4.311888 4.017793 27 O 8.836826 6.753868 7.768340 8.068305 8.121969 28 O 7.266494 4.912977 6.218709 6.550244 6.242135 29 P 10.073330 7.806234 8.650542 9.050305 9.321316 30 P 5.615354 3.705392 4.983010 5.083927 4.671162 31 P 8.231405 5.460029 6.575410 7.090921 7.100804 32 H 3.212609 7.102139 6.371521 4.871719 5.144153 33 H 3.227239 3.804824 4.738616 4.140872 2.813472 34 H 6.094201 2.175828 2.895537 3.829954 4.262265 35 H 4.572345 2.181136 2.795216 2.941567 3.299608 36 H 5.564671 1.096086 2.192456 3.308107 3.120429 37 H 5.229098 2.214314 1.099466 2.191834 3.345604 38 H 3.018482 2.689915 2.146855 1.103248 2.151988 39 H 2.975616 2.980603 2.822468 2.178392 1.096527 40 H 4.418616 8.839585 8.874930 7.425845 6.909249 41 H 4.001760 7.971810 8.289122 6.976831 6.196070 42 H 6.090820 2.703698 1.949862 3.235760 3.718948 43 H 2.718739 4.269907 3.265471 1.908418 2.670136 44 H 10.312942 8.979474 9.713563 9.802780 10.088709 45 H 8.857950 6.415800 6.988512 7.438302 7.980268 46 H 5.522357 4.958149 6.258805 6.028220 5.131133 47 H 10.305414 7.138911 8.265766 8.987368 9.000531 11 12 13 14 15 11 N 0.000000 12 N 2.322959 0.000000 13 N 4.168057 2.410737 0.000000 14 N 3.072659 3.718542 3.590519 0.000000 15 N 4.626605 4.037934 2.456582 2.261793 0.000000 16 O 8.817004 7.555489 5.176120 6.561112 4.344772 17 O 6.895184 5.223536 2.831210 5.412416 3.269625 18 O 11.804605 12.067749 11.397796 10.240128 10.198905 19 O 11.209049 11.016518 9.967727 9.481423 8.924316 20 O 7.294533 7.848186 6.888763 4.507434 4.633869 21 O 11.453000 11.638676 10.359580 8.929138 8.465650 22 O 12.756737 12.843595 11.731502 10.668247 10.242462 23 O 6.669994 6.812211 5.891155 4.488312 4.311309 24 O 10.151446 9.907911 8.477567 7.845176 6.988714 25 O 6.848989 6.322649 4.421251 4.066206 2.325113 26 O 8.223172 8.063904 6.479893 5.444673 4.459000 27 O 10.265780 10.519844 9.609819 8.246290 8.080116 28 O 9.009875 9.321278 8.220688 6.499281 6.268675 29 P 11.572712 11.667598 10.709439 9.695856 9.377629 30 P 7.549537 7.748347 6.595671 4.947504 4.610837 31 P 10.143548 10.237573 9.018603 7.772367 7.291869 32 H 4.379472 2.057530 2.060340 5.118149 4.484537 33 H 5.203973 5.512961 4.506774 2.132262 2.143445 34 H 9.114199 8.450204 6.548616 6.611467 5.082722 35 H 7.406566 6.793970 5.094244 5.087840 3.716550 36 H 8.866554 8.205952 6.112100 6.084008 4.318978 37 H 8.719105 7.454761 5.193791 6.597161 4.505949 38 H 6.352893 5.138650 3.067013 4.527718 2.608145 39 H 6.406437 5.468722 3.385216 4.137265 2.098872 40 H 1.009156 2.502645 4.710080 4.070656 5.509107 41 H 1.008723 3.233088 4.771442 2.796487 4.731158 42 H 9.713840 8.503042 6.129018 7.346484 5.177565 43 H 6.068114 4.281866 1.923610 4.926471 2.995583 44 H 11.209311 11.454025 10.904567 9.847302 9.866262 45 H 10.816611 10.514034 9.301009 8.941459 8.209762 46 H 6.635996 7.422065 6.755134 4.025515 4.607825 47 H 12.202352 12.357079 11.096704 9.775573 9.301742 16 17 18 19 20 16 O 0.000000 17 O 2.701557 0.000000 18 O 11.180168 11.245813 0.000000 19 O 9.209467 9.362997 2.506049 0.000000 20 O 6.660909 7.053552 7.271720 6.778102 0.000000 21 O 8.570702 9.605079 4.573800 4.163374 4.755610 22 O 10.348056 11.026644 2.597048 2.656678 7.007730 23 O 6.399903 6.116002 5.941550 5.063480 2.622051 24 O 6.864125 7.543186 4.552044 2.846383 4.684499 25 O 3.032500 3.605485 9.549196 8.092202 3.820480 26 O 4.842909 5.695790 7.057258 5.750535 2.499162 27 O 9.026362 9.339867 2.558532 2.553301 4.841460 28 O 7.337400 7.923521 5.083158 4.570460 2.483469 29 P 9.907086 10.243297 1.588811 1.598794 6.443724 30 P 6.132485 6.452015 6.197409 5.347085 1.602684 31 P 7.732214 8.410797 4.065980 3.242054 4.038812 32 H 6.829995 4.203945 12.627296 11.214964 8.771777 33 H 5.408570 5.186107 9.616594 8.731635 2.976318 34 H 4.007274 5.039717 7.289293 5.368671 4.513903 35 H 4.166466 4.232012 7.221428 5.518702 3.889316 36 H 2.564004 4.432909 9.445035 7.750923 4.582958 37 H 2.086520 2.875976 9.478075 7.363239 6.231277 38 H 3.318552 2.075065 9.218469 7.452345 5.419624 39 H 2.796697 2.622321 11.386549 9.838164 5.632241 40 H 9.593530 7.509885 12.334654 11.775739 8.220668 41 H 9.047882 7.352103 11.417129 10.993132 6.758495 42 H 0.969543 3.610624 11.214063 9.189753 6.934649 43 H 3.617712 0.985391 11.426262 9.661455 7.179062 44 H 11.070173 10.906268 0.972877 2.549301 7.273106 45 H 8.256210 8.524614 3.346235 0.988453 6.245531 46 H 7.232915 7.306900 7.382911 7.090754 0.972577 47 H 9.287019 10.296057 4.101591 3.834883 5.685800 21 22 23 24 25 21 O 0.000000 22 O 2.858890 0.000000 23 O 4.898547 6.224996 0.000000 24 O 2.647520 3.525609 3.591498 0.000000 25 O 6.954915 9.028603 4.044445 5.660896 0.000000 26 O 4.164996 6.299253 2.638016 3.125840 2.800138 27 O 2.552929 2.558770 3.857970 2.564218 7.196477 28 O 2.469708 4.529250 2.635535 2.632333 5.126109 29 P 3.260709 1.481010 5.232283 3.108225 8.445781 30 P 4.000189 5.930371 1.473904 3.241713 3.664459 31 P 1.586723 3.092534 3.490248 1.487531 6.028710 32 H 12.118661 13.219346 7.508111 10.087009 6.464516 33 H 7.444939 9.553876 3.798784 6.617597 2.493843 34 H 4.799928 6.344811 3.724791 2.861046 3.386504 35 H 5.490971 6.899556 2.478155 3.459349 2.750157 36 H 6.270066 8.402373 4.889330 5.060134 2.050742 37 H 7.432303 8.781910 5.264869 5.313857 3.312573 38 H 7.816587 9.133789 4.104274 5.715788 2.755349 39 H 9.016736 10.999068 5.704599 7.561316 2.071487 40 H 12.264099 13.427172 7.438361 10.893520 7.763809 41 H 11.011142 12.378886 6.354992 9.915648 6.800819 42 H 8.374491 10.169447 6.784943 6.769646 3.559227 43 H 10.041689 11.414914 6.156992 7.986411 3.968227 44 H 5.163193 3.425992 5.671031 4.737990 9.421680 45 H 3.829394 2.980513 4.554031 2.011260 7.252029 46 H 5.397203 7.440635 2.651458 5.288002 4.285238 47 H 0.988751 2.025840 5.589007 2.970242 7.822155 26 27 28 29 30 26 O 0.000000 27 O 4.595856 0.000000 28 O 2.516570 2.537723 0.000000 29 P 5.847717 1.653930 4.065404 0.000000 30 P 1.587188 3.762807 1.660928 5.250320 0.000000 31 P 3.274776 1.641292 1.599546 2.752041 2.890454 32 H 8.400804 11.108314 9.991005 12.089277 8.410689 33 H 3.782120 7.313976 5.156239 8.814469 3.623716 34 H 2.049899 5.161414 3.910701 5.936524 3.288069 35 H 2.083714 5.140411 3.846577 6.137873 2.647012 36 H 2.655644 7.079698 5.119272 8.109705 4.142573 37 H 4.079538 7.547717 6.314929 8.241010 5.245612 38 H 4.068271 7.325821 6.040801 8.270326 4.592118 39 H 4.856328 9.132427 7.148868 10.341782 5.608871 40 H 9.111926 10.944067 9.837939 12.190048 8.408273 41 H 7.963204 9.849563 8.549551 11.222077 7.161928 42 H 4.939476 9.058729 7.402560 9.859490 6.367625 43 H 6.109397 9.580106 8.196815 10.533283 6.653562 44 H 7.098361 2.843003 5.261422 2.163753 6.155190 45 H 4.948779 2.607190 4.106360 2.142075 4.745121 46 H 3.306120 5.108962 3.032993 6.743819 2.140280 47 H 5.027665 2.606539 3.310621 2.792205 4.846295 31 32 33 34 35 31 P 0.000000 32 H 10.694017 0.000000 33 H 6.497439 6.437970 0.000000 34 H 3.850821 8.303282 5.207845 0.000000 35 H 4.195712 6.825665 4.071258 1.779673 0.000000 36 H 5.632884 8.064072 4.336075 2.479215 3.073065 37 H 6.405713 6.744066 5.596543 2.632814 2.799925 38 H 6.511545 4.731682 4.154746 3.584414 2.330154 39 H 8.041151 5.302510 3.326157 5.071908 4.322983 40 H 10.914865 4.482205 6.199656 9.917192 8.181763 41 H 9.765235 5.266312 4.876643 9.055166 7.372581 42 H 7.675313 7.776696 6.016007 3.933436 4.496231 43 H 8.773836 3.230694 5.086230 5.662012 4.589540 44 H 4.384821 12.021760 9.411599 7.301913 7.025309 45 H 2.775318 10.628182 8.079993 4.409281 4.681881 46 H 4.589486 8.539988 2.887937 5.236471 4.342363 47 H 2.123690 12.793167 8.364535 5.417299 6.161606 36 37 38 39 40 36 H 0.000000 37 H 2.788549 0.000000 38 H 3.754491 2.415957 0.000000 39 H 3.482820 3.875908 3.047345 0.000000 40 H 9.763298 9.436467 7.042586 7.247935 0.000000 41 H 8.815774 8.935604 6.612810 6.593436 1.742793 42 H 2.476064 2.306256 4.054583 3.638965 10.507439 43 H 5.137660 3.718376 2.283926 2.824943 6.627801 44 H 9.482550 9.322020 8.871851 11.165890 11.684568 45 H 6.816620 6.421746 6.654790 8.994951 11.427489 46 H 5.348191 6.790750 5.654654 5.900446 7.541261 47 H 7.071042 8.025355 8.488725 9.868784 12.979672 41 42 43 44 45 41 H 0.000000 42 H 9.903083 0.000000 43 H 6.602053 4.552828 0.000000 44 H 10.857351 11.178862 11.019010 0.000000 45 H 10.633939 8.213449 8.879532 3.396721 0.000000 46 H 6.022808 7.602930 7.302441 7.294177 6.647171 47 H 11.772666 9.056464 10.742935 4.815444 3.663971 46 47 46 H 0.000000 47 H 6.277827 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.742185 -1.211136 -1.844281 2 6 0 3.084825 -0.686641 1.574012 3 6 0 -0.160526 1.856115 -0.046475 4 6 0 4.401235 -1.842401 0.377215 5 6 0 5.224915 -2.799107 -0.252485 6 6 0 4.344146 -0.584528 -0.231444 7 6 0 1.065050 2.650403 0.389810 8 6 0 1.896237 3.188501 -0.794136 9 6 0 2.860647 2.018138 -1.042542 10 6 0 3.150871 1.578048 0.412621 11 7 0 5.389720 -4.047729 0.242032 12 7 0 5.888629 -2.454892 -1.373549 13 7 0 4.998953 -0.214480 -1.347373 14 7 0 3.603736 -1.890032 1.505298 15 7 0 3.476449 0.153827 0.545014 16 8 0 2.668820 4.312977 -0.417408 17 8 0 3.973370 2.386890 -1.790997 18 8 0 -6.178714 -2.440263 -1.471467 19 8 0 -4.902736 -0.518965 -2.451657 20 8 0 -0.537670 -0.602335 2.733121 21 8 0 -4.910629 0.799768 1.497338 22 8 0 -6.704654 -0.069045 -0.552026 23 8 0 -0.616480 -1.147876 0.169661 24 8 0 -3.356122 1.031253 -0.633221 25 8 0 1.961181 1.812165 1.145039 26 8 0 -0.791939 1.301302 1.133957 27 8 0 -4.469002 -1.198448 -0.028947 28 8 0 -2.695964 -0.292252 1.544324 29 15 0 -5.681577 -0.970292 -1.130350 30 15 0 -1.060316 -0.258132 1.257668 31 15 0 -3.815180 0.205106 0.515473 32 1 0 6.298713 -0.981541 -2.749957 33 1 0 2.399535 -0.336742 2.332178 34 1 0 -0.903418 2.500304 -0.524974 35 1 0 0.101813 1.046238 -0.730987 36 1 0 0.748240 3.463201 1.053431 37 1 0 1.283708 3.399399 -1.682479 38 1 0 2.287188 1.207474 -1.523297 39 1 0 3.975255 2.173576 0.822632 40 1 0 5.887664 -4.723887 -0.317663 41 1 0 4.800871 -4.365645 0.996823 42 1 0 2.069715 5.065343 -0.294804 43 1 0 4.513517 1.567953 -1.883619 44 1 0 -5.537682 -2.946291 -2.000146 45 1 0 -4.251716 0.189522 -2.225254 46 1 0 -0.201890 -1.514630 2.762698 47 1 0 -5.791024 0.772915 1.048103 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2096270 0.0573831 0.0520960 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4069.9867389455 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67171826 A.U. after 12 cycles Convg = 0.5539D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000819140 RMS 0.000196705 Step number 63 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 1.82D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00042 0.00199 0.00261 0.00423 0.00528 Eigenvalues --- 0.00684 0.00741 0.00909 0.01266 0.01493 Eigenvalues --- 0.01830 0.01981 0.02111 0.02185 0.02252 Eigenvalues --- 0.02372 0.02479 0.02727 0.02866 0.03036 Eigenvalues --- 0.03249 0.03342 0.03595 0.03731 0.04157 Eigenvalues --- 0.04285 0.04599 0.05137 0.05292 0.05336 Eigenvalues --- 0.05447 0.05543 0.05718 0.05841 0.06077 Eigenvalues --- 0.06239 0.06475 0.06683 0.07429 0.07641 Eigenvalues --- 0.07929 0.09525 0.10380 0.11937 0.12975 Eigenvalues --- 0.13624 0.13631 0.14092 0.14702 0.14778 Eigenvalues --- 0.15310 0.15478 0.15659 0.15903 0.15993 Eigenvalues --- 0.16002 0.16010 0.16092 0.16181 0.16239 Eigenvalues --- 0.16520 0.16589 0.17278 0.17281 0.17742 Eigenvalues --- 0.18607 0.19131 0.20001 0.20692 0.20925 Eigenvalues --- 0.21938 0.22334 0.23467 0.23669 0.23709 Eigenvalues --- 0.23877 0.24555 0.24899 0.25041 0.25087 Eigenvalues --- 0.25765 0.26358 0.27353 0.28079 0.28577 Eigenvalues --- 0.29513 0.32153 0.33915 0.34080 0.34118 Eigenvalues --- 0.34248 0.34275 0.34557 0.36332 0.38804 Eigenvalues --- 0.39008 0.39960 0.41135 0.42564 0.43353 Eigenvalues --- 0.44027 0.44311 0.45044 0.45910 0.47819 Eigenvalues --- 0.50131 0.51129 0.51180 0.51687 0.52448 Eigenvalues --- 0.53508 0.53615 0.55295 0.56143 0.56865 Eigenvalues --- 0.61321 0.62228 0.64561 0.66603 0.68266 Eigenvalues --- 0.74774 0.77011 0.78283 0.78450 0.80619 Eigenvalues --- 0.90518 0.93536 0.97385 0.98204 0.98696 Eigenvalues --- 0.99439 0.99521 1.00751 1.02020 1.16394 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.85348 -0.43499 -0.11665 -0.09854 -0.20329 Cosine: 0.921 > 0.500 Length: 1.202 GDIIS step was calculated using 5 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.03636336 RMS(Int)= 0.00019700 Iteration 2 RMS(Cart)= 0.00076304 RMS(Int)= 0.00001229 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001229 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52825 0.00000 -0.00002 -0.00011 -0.00013 2.52813 R2 2.53014 -0.00007 -0.00006 -0.00009 -0.00015 2.52999 R3 2.05510 0.00000 0.00004 0.00003 0.00007 2.05517 R4 2.47989 -0.00016 -0.00007 -0.00027 -0.00035 2.47954 R5 2.61752 -0.00007 -0.00010 0.00001 -0.00009 2.61744 R6 2.04131 0.00006 -0.00001 0.00014 0.00013 2.04145 R7 2.88037 -0.00009 0.00043 -0.00030 0.00013 2.88050 R8 2.73842 0.00077 -0.00066 0.00070 0.00005 2.73847 R9 2.06649 -0.00013 -0.00010 -0.00002 -0.00012 2.06638 R10 2.06429 0.00004 0.00009 0.00051 0.00060 2.06489 R11 2.66596 0.00002 -0.00002 0.00015 0.00013 2.66609 R12 2.64290 -0.00019 0.00008 -0.00025 -0.00016 2.64273 R13 2.61223 0.00014 0.00005 0.00018 0.00023 2.61246 R14 2.55691 -0.00005 0.00021 0.00018 0.00039 2.55730 R15 2.54642 0.00006 0.00001 -0.00007 -0.00007 2.54636 R16 2.54307 -0.00029 -0.00035 -0.00003 -0.00038 2.54269 R17 2.60546 -0.00017 -0.00025 0.00017 -0.00007 2.60539 R18 2.91664 0.00002 -0.00047 0.00085 0.00039 2.91704 R19 2.72282 -0.00003 -0.00042 0.00040 -0.00002 2.72280 R20 2.07130 -0.00005 -0.00008 -0.00003 -0.00011 2.07119 R21 2.90400 0.00045 0.00106 -0.00000 0.00106 2.90506 R22 2.67465 0.00024 0.00025 0.00043 0.00068 2.67533 R23 2.07769 0.00001 0.00000 -0.00003 -0.00003 2.07766 R24 2.92475 0.00003 -0.00032 -0.00034 -0.00067 2.92408 R25 2.62823 0.00029 0.00022 -0.00016 0.00006 2.62829 R26 2.08484 0.00014 0.00004 0.00003 0.00006 2.08490 R27 2.77213 -0.00030 -0.00041 -0.00060 -0.00101 2.77112 R28 2.67689 -0.00019 0.00022 -0.00064 -0.00042 2.67646 R29 2.07214 0.00000 -0.00000 0.00008 0.00008 2.07222 R30 1.90703 -0.00004 0.00009 0.00005 0.00015 1.90718 R31 1.90621 -0.00006 0.00007 0.00005 0.00012 1.90633 R32 1.83217 0.00003 -0.00005 0.00003 -0.00002 1.83215 R33 1.86212 0.00029 0.00001 0.00033 0.00035 1.86247 R34 3.00242 0.00022 0.00039 0.00033 0.00072 3.00314 R35 1.83847 -0.00001 0.00006 0.00011 0.00017 1.83864 R36 3.02128 -0.00069 -0.00032 -0.00043 -0.00075 3.02053 R37 1.86791 -0.00082 0.00041 -0.00043 -0.00002 1.86788 R38 3.02863 -0.00001 0.00069 0.00006 0.00075 3.02939 R39 1.83790 0.00018 0.00024 0.00019 0.00043 1.83833 R40 2.99847 0.00051 0.00018 0.00068 0.00086 2.99933 R41 1.86847 -0.00024 -0.00009 -0.00084 -0.00093 1.86754 R42 2.79870 -0.00009 -0.00005 -0.00029 -0.00034 2.79836 R43 2.78527 0.00015 -0.00001 0.00022 0.00022 2.78549 R44 2.81103 -0.00026 -0.00018 -0.00006 -0.00024 2.81079 R45 2.99935 0.00049 -0.00056 0.00054 -0.00001 2.99934 R46 3.12547 0.00078 0.00037 0.00134 0.00171 3.12719 R47 3.10159 -0.00046 0.00040 -0.00201 -0.00161 3.09999 R48 3.13870 -0.00062 0.00033 -0.00125 -0.00093 3.13777 R49 3.02270 -0.00061 0.00026 -0.00025 0.00001 3.02272 A1 2.24233 -0.00000 -0.00008 0.00006 -0.00002 2.24231 A2 2.01891 0.00003 0.00007 0.00004 0.00010 2.01901 A3 2.02194 -0.00002 0.00001 -0.00010 -0.00008 2.02186 A4 1.98856 0.00001 0.00013 -0.00003 0.00011 1.98867 A5 2.19523 0.00006 0.00025 0.00015 0.00040 2.19563 A6 2.09928 -0.00007 -0.00038 -0.00013 -0.00052 2.09877 A7 1.89305 0.00039 0.00378 0.00049 0.00427 1.89732 A8 1.94390 -0.00029 -0.00123 -0.00154 -0.00277 1.94113 A9 1.95261 -0.00008 0.00001 -0.00003 -0.00002 1.95259 A10 1.86082 0.00003 -0.00261 0.00030 -0.00230 1.85851 A11 1.90841 -0.00021 0.00053 -0.00076 -0.00024 1.90817 A12 1.90255 0.00017 -0.00055 0.00154 0.00099 1.90353 A13 2.02585 -0.00001 -0.00016 0.00000 -0.00016 2.02569 A14 2.31547 0.00002 0.00017 -0.00001 0.00016 2.31562 A15 1.94185 -0.00001 0.00000 0.00000 0.00000 1.94185 A16 2.13387 -0.00005 0.00009 -0.00005 0.00004 2.13390 A17 2.07795 -0.00006 0.00002 0.00010 0.00012 2.07808 A18 2.07122 0.00011 -0.00011 -0.00004 -0.00016 2.07107 A19 2.19980 0.00011 0.00016 -0.00012 0.00003 2.19984 A20 1.83615 0.00002 -0.00001 -0.00004 -0.00004 1.83611 A21 2.24715 -0.00013 -0.00015 0.00017 0.00001 2.24716 A22 1.97700 0.00021 -0.00045 0.00008 -0.00036 1.97665 A23 1.92511 -0.00006 -0.00019 -0.00102 -0.00120 1.92392 A24 1.90426 -0.00006 0.00020 0.00072 0.00092 1.90518 A25 1.84415 -0.00005 0.00012 0.00105 0.00114 1.84529 A26 1.94073 -0.00007 0.00051 -0.00071 -0.00020 1.94054 A27 1.86902 0.00001 -0.00020 -0.00016 -0.00035 1.86867 A28 1.76853 -0.00003 0.00023 0.00016 0.00035 1.76888 A29 1.94633 -0.00009 0.00021 -0.00064 -0.00043 1.94591 A30 1.96778 -0.00006 -0.00036 -0.00113 -0.00147 1.96631 A31 1.88129 0.00016 0.00003 0.00188 0.00192 1.88322 A32 1.94455 0.00005 -0.00019 -0.00010 -0.00028 1.94427 A33 1.94633 -0.00001 0.00010 -0.00002 0.00008 1.94640 A34 1.75408 -0.00010 -0.00061 0.00050 -0.00016 1.75392 A35 1.96835 0.00014 -0.00048 0.00033 -0.00013 1.96822 A36 1.87953 0.00002 0.00036 -0.00080 -0.00043 1.87909 A37 2.01677 -0.00002 0.00046 -0.00007 0.00040 2.01717 A38 1.87364 -0.00001 -0.00008 -0.00078 -0.00086 1.87278 A39 1.95647 -0.00004 0.00029 0.00069 0.00097 1.95744 A40 1.98509 0.00032 0.00153 0.00033 0.00188 1.98697 A41 1.85630 0.00003 -0.00039 -0.00044 -0.00088 1.85542 A42 1.91570 -0.00010 -0.00025 0.00033 0.00008 1.91578 A43 1.87569 -0.00018 -0.00090 -0.00041 -0.00129 1.87440 A44 1.90358 -0.00010 -0.00006 0.00006 -0.00000 1.90358 A45 1.92657 0.00003 0.00004 0.00010 0.00015 1.92673 A46 2.06656 0.00001 -0.00058 -0.00043 -0.00104 2.06552 A47 2.08658 -0.00006 -0.00049 -0.00064 -0.00116 2.08542 A48 2.08503 0.00005 -0.00061 -0.00032 -0.00096 2.08407 A49 2.06721 -0.00005 0.00003 -0.00017 -0.00014 2.06707 A50 1.95322 0.00001 0.00004 0.00012 0.00016 1.95338 A51 1.81240 -0.00006 -0.00014 0.00009 -0.00006 1.81235 A52 1.84560 0.00004 0.00001 0.00006 0.00005 1.84564 A53 2.20607 0.00007 -0.00067 0.00086 0.00013 2.20620 A54 2.22532 -0.00009 0.00052 -0.00071 -0.00024 2.22508 A55 1.88902 -0.00005 0.00001 0.00003 0.00003 1.88905 A56 1.84293 0.00028 0.00100 -0.00026 0.00074 1.84368 A57 1.97331 0.00014 -0.00039 0.00053 0.00014 1.97345 A58 1.91122 -0.00060 -0.00065 -0.00200 -0.00266 1.90856 A59 1.91988 0.00016 0.00075 0.00086 0.00161 1.92149 A60 1.90011 -0.00017 -0.00009 -0.00063 -0.00072 1.89939 A61 1.92568 0.00015 0.00029 -0.00003 0.00017 1.92585 A62 2.10987 -0.00028 -0.00078 -0.00158 -0.00236 2.10750 A63 1.97684 0.00034 0.00003 0.00059 0.00062 1.97746 A64 2.17932 0.00055 -0.00237 -0.00015 -0.00253 2.17680 A65 1.80922 -0.00002 0.00030 0.00012 0.00042 1.80963 A66 2.01607 -0.00022 0.00015 0.00007 0.00021 2.01629 A67 1.81805 0.00021 -0.00054 0.00019 -0.00035 1.81771 A68 2.07996 0.00028 0.00003 0.00098 0.00101 2.08098 A69 1.80508 -0.00022 -0.00014 -0.00096 -0.00110 1.80398 A70 1.90748 -0.00004 0.00008 -0.00056 -0.00048 1.90700 A71 2.03950 0.00023 -0.00086 0.00189 0.00103 2.04053 A72 1.80043 -0.00001 0.00074 -0.00126 -0.00051 1.79992 A73 1.72930 -0.00054 0.00280 -0.00073 0.00207 1.73138 A74 2.07676 0.00001 0.00204 -0.00057 0.00147 2.07823 A75 1.99495 -0.00002 -0.00148 0.00003 -0.00145 1.99350 A76 1.77231 0.00026 -0.00329 0.00040 -0.00289 1.76942 A77 2.07460 -0.00005 0.00011 -0.00004 0.00007 2.07467 A78 1.82423 0.00054 0.00007 0.00144 0.00151 1.82573 A79 1.77376 -0.00034 0.00048 -0.00168 -0.00120 1.77257 A80 1.91955 -0.00022 0.00003 0.00015 0.00019 1.91973 A81 2.04143 0.00018 0.00047 -0.00097 -0.00051 2.04092 A82 1.79896 -0.00006 -0.00138 0.00150 0.00012 1.79908 D1 -0.00339 0.00001 0.00008 0.00016 0.00023 -0.00315 D2 3.14034 0.00002 0.00013 0.00044 0.00057 3.14091 D3 0.00023 0.00000 -0.00031 -0.00004 -0.00035 -0.00013 D4 3.13968 -0.00001 -0.00037 -0.00032 -0.00069 3.13899 D5 0.01530 -0.00009 -0.00008 -0.00249 -0.00257 0.01273 D6 3.14124 -0.00003 -0.00043 -0.00292 -0.00335 3.13789 D7 -0.02070 0.00013 -0.00056 0.00389 0.00333 -0.01736 D8 -3.04968 0.00003 0.00181 0.00210 0.00392 -3.04576 D9 3.13560 0.00007 -0.00024 0.00429 0.00406 3.13965 D10 0.10662 -0.00003 0.00213 0.00250 0.00464 0.11126 D11 3.05224 -0.00011 -0.01405 0.00373 -0.01033 3.04191 D12 0.98936 -0.00015 -0.01377 0.00304 -0.01072 0.97865 D13 -1.05908 -0.00009 -0.01355 0.00340 -0.01015 -1.06922 D14 -1.18839 -0.00000 -0.01562 0.00350 -0.01213 -1.20052 D15 3.03193 -0.00004 -0.01535 0.00282 -0.01252 3.01941 D16 0.98349 0.00002 -0.01512 0.00318 -0.01195 0.97154 D17 0.94582 -0.00005 -0.01721 0.00436 -0.01287 0.93296 D18 -1.11705 -0.00009 -0.01694 0.00367 -0.01326 -1.13031 D19 3.11769 -0.00003 -0.01671 0.00403 -0.01268 3.10501 D20 -2.17593 -0.00010 0.04266 0.00339 0.04605 -2.12989 D21 2.01207 0.00002 0.04353 0.00478 0.04832 2.06039 D22 -0.04235 -0.00008 0.04535 0.00320 0.04855 0.00620 D23 3.12138 0.00001 -0.00002 -0.00002 -0.00004 3.12133 D24 -0.00151 -0.00000 -0.00002 -0.00052 -0.00054 -0.00204 D25 -0.02826 -0.00002 0.00048 -0.00104 -0.00056 -0.02882 D26 3.13204 -0.00003 0.00049 -0.00154 -0.00105 3.13099 D27 -0.00183 0.00001 -0.00026 0.00068 0.00043 -0.00141 D28 3.12727 0.00004 -0.00064 0.00134 0.00070 3.12797 D29 -3.13708 0.00003 -0.00066 0.00149 0.00083 -3.13625 D30 -0.00798 0.00006 -0.00104 0.00215 0.00111 -0.00687 D31 -3.13796 0.00004 0.00021 0.00113 0.00134 -3.13663 D32 -0.00412 0.00001 0.00070 0.00014 0.00084 -0.00328 D33 2.99741 0.00000 -0.00280 -0.00220 -0.00500 2.99241 D34 0.17513 0.00000 0.00325 0.00262 0.00587 0.18100 D35 -0.16282 0.00001 -0.00281 -0.00170 -0.00450 -0.16732 D36 -2.98510 0.00001 0.00325 0.00312 0.00636 -2.97874 D37 0.00383 -0.00001 0.00010 0.00015 0.00025 0.00408 D38 -3.11973 -0.00001 0.00011 -0.00033 -0.00023 -3.11996 D39 0.00245 -0.00001 0.00040 -0.00040 -0.00001 0.00244 D40 -3.12369 -0.00005 0.00087 -0.00121 -0.00035 -3.12403 D41 0.01617 -0.00011 0.00092 -0.00343 -0.00250 0.01367 D42 3.04350 0.00001 -0.00159 -0.00147 -0.00306 3.04044 D43 -3.13838 -0.00008 0.00053 -0.00275 -0.00222 -3.14059 D44 -0.11105 0.00004 -0.00198 -0.00079 -0.00278 -0.11382 D45 -1.55286 -0.00003 -0.00115 -0.00565 -0.00681 -1.55967 D46 2.73276 -0.00017 -0.00139 -0.00764 -0.00903 2.72373 D47 0.52746 -0.00003 -0.00141 -0.00620 -0.00761 0.51985 D48 0.55643 -0.00001 -0.00157 -0.00616 -0.00773 0.54870 D49 -1.44114 -0.00014 -0.00180 -0.00815 -0.00995 -1.45109 D50 2.63675 -0.00000 -0.00182 -0.00671 -0.00854 2.62822 D51 2.57840 -0.00007 -0.00148 -0.00611 -0.00760 2.57080 D52 0.58083 -0.00020 -0.00171 -0.00810 -0.00982 0.57101 D53 -1.62446 -0.00006 -0.00173 -0.00666 -0.00840 -1.63287 D54 1.94396 0.00015 0.00267 0.00862 0.01128 1.95525 D55 -0.19877 -0.00004 0.00325 0.00845 0.01169 -0.18707 D56 -2.26911 0.00006 0.00270 0.00883 0.01152 -2.25759 D57 -0.67083 0.00003 -0.00054 0.00178 0.00126 -0.66957 D58 -2.82834 0.00004 -0.00045 0.00139 0.00094 -2.82740 D59 1.28704 -0.00001 -0.00076 0.00087 0.00010 1.28715 D60 1.37473 -0.00003 -0.00019 0.00188 0.00170 1.37643 D61 -0.78277 -0.00002 -0.00010 0.00148 0.00138 -0.78139 D62 -2.95057 -0.00007 -0.00041 0.00096 0.00054 -2.95003 D63 -2.76770 0.00009 -0.00016 0.00306 0.00291 -2.76479 D64 1.35798 0.00011 -0.00007 0.00266 0.00259 1.36057 D65 -0.80982 0.00005 -0.00039 0.00214 0.00175 -0.80807 D66 -1.25552 0.00005 -0.00387 -0.00398 -0.00787 -1.26339 D67 3.10115 0.00005 -0.00426 -0.00488 -0.00912 3.09203 D68 0.96149 -0.00011 -0.00410 -0.00600 -0.01011 0.95138 D69 2.64358 -0.00006 0.00183 0.00281 0.00463 2.64820 D70 0.58253 -0.00004 0.00233 0.00341 0.00573 0.58826 D71 -1.50172 -0.00004 0.00264 0.00337 0.00601 -1.49570 D72 -1.51602 0.00004 0.00106 0.00351 0.00457 -1.51145 D73 2.70612 0.00006 0.00156 0.00412 0.00567 2.71179 D74 0.62187 0.00005 0.00187 0.00408 0.00595 0.62782 D75 0.68117 -0.00004 0.00171 0.00374 0.00545 0.68662 D76 -1.37988 -0.00002 0.00221 0.00434 0.00656 -1.37332 D77 2.81906 -0.00002 0.00253 0.00430 0.00684 2.82590 D78 3.13929 0.00001 -0.00062 -0.00377 -0.00442 3.13487 D79 1.13520 0.00005 0.00020 -0.00461 -0.00439 1.13081 D80 -1.01902 0.00011 -0.00029 -0.00407 -0.00435 -1.02337 D81 -2.47507 0.00002 -0.00247 0.00717 0.00473 -2.47034 D82 0.80328 -0.00011 0.00048 0.00492 0.00541 0.80869 D83 -0.42522 0.00013 -0.00265 0.00655 0.00388 -0.42134 D84 2.85313 -0.00000 0.00029 0.00429 0.00456 2.85769 D85 1.66357 0.00001 -0.00316 0.00647 0.00331 1.66688 D86 -1.34127 -0.00013 -0.00022 0.00421 0.00400 -1.33727 D87 -0.24562 -0.00001 -0.00376 -0.00736 -0.01111 -0.25672 D88 -2.37759 -0.00030 -0.00485 -0.00729 -0.01214 -2.38972 D89 1.83153 -0.00009 -0.00426 -0.00718 -0.01145 1.82008 D90 0.64252 -0.00030 0.00425 -0.00204 0.00221 0.64473 D91 2.94999 -0.00010 0.00466 -0.00057 0.00409 2.95409 D92 -1.24110 -0.00012 0.00447 -0.00110 0.00337 -1.23773 D93 -2.73028 -0.00017 0.00146 0.00280 0.00427 -2.72602 D94 1.28327 -0.00007 0.00095 0.00183 0.00278 1.28606 D95 -0.83697 -0.00002 0.00093 0.00273 0.00366 -0.83331 D96 -0.29441 -0.00002 -0.04545 -0.01572 -0.06117 -0.35558 D97 -2.60786 -0.00019 -0.04824 -0.01529 -0.06352 -2.67138 D98 1.85647 -0.00031 -0.04574 -0.01522 -0.06096 1.79551 D99 1.30571 0.00018 -0.00301 -0.00121 -0.00422 1.30149 D100 -0.84249 0.00005 -0.00318 -0.00258 -0.00576 -0.84826 D101 -2.70945 0.00007 -0.00187 -0.00406 -0.00593 -2.71539 D102 2.32669 0.00010 -0.02834 -0.00213 -0.03046 2.29622 D103 0.03523 -0.00021 -0.02946 -0.00312 -0.03259 0.00264 D104 -2.17085 -0.00040 -0.02611 -0.00311 -0.02922 -2.20007 D105 -3.11278 0.00032 -0.00179 0.00008 -0.00171 -3.11449 D106 1.28372 0.00034 -0.00189 0.00022 -0.00167 1.28205 D107 -0.94882 0.00016 -0.00190 -0.00003 -0.00192 -0.95074 D108 1.29193 -0.00007 0.00337 -0.00085 0.00253 1.29446 D109 -0.95375 -0.00023 0.00317 -0.00186 0.00131 -0.95244 D110 3.14018 -0.00029 0.00346 -0.00170 0.00175 -3.14125 D111 2.95997 0.00031 -0.00733 0.01616 0.00882 2.96879 D112 -1.14089 0.00022 -0.00726 0.01797 0.01070 -1.13019 D113 1.11793 0.00041 -0.00811 0.01757 0.00947 1.12740 D114 -2.54261 0.00025 0.01666 -0.01812 -0.00147 -2.54408 D115 -0.25405 0.00001 0.01754 -0.02031 -0.00277 -0.25681 D116 1.85397 -0.00020 0.01683 -0.01958 -0.00274 1.85123 Item Value Threshold Converged? Maximum Force 0.000819 0.002500 YES RMS Force 0.000197 0.001667 YES Maximum Displacement 0.137866 0.010000 NO RMS Displacement 0.036467 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361229 0.000000 3 C 6.913436 4.440014 0.000000 4 C 2.670479 2.121472 5.908626 0.000000 5 C 2.306988 3.518307 7.145680 1.410832 0.000000 6 C 2.224388 2.203604 5.145175 1.398473 2.383256 7 C 6.470902 4.078386 1.524296 5.602276 6.893433 8 C 5.942558 4.695038 2.562061 5.744751 6.877101 9 C 4.406625 3.769344 3.190381 4.395222 5.427905 10 C 4.425103 2.545542 3.359644 3.641155 4.888248 11 N 3.538788 4.287848 8.133436 2.420768 1.353263 12 N 1.337829 4.435788 7.570718 2.377647 1.347475 13 N 1.338813 3.524162 5.728907 2.445497 2.815732 14 N 4.031630 1.312118 5.549250 1.382453 2.558468 15 N 3.564311 1.385088 4.071458 2.206295 3.523093 16 O 6.481036 5.400753 3.763804 6.445675 7.560749 17 O 4.009161 4.641964 4.522681 4.770904 5.551352 18 O 11.943585 9.829148 7.554827 10.678813 11.392719 19 O 10.674027 8.898932 5.850901 9.773163 10.570503 20 O 7.731306 3.721103 3.717029 5.542364 6.790076 21 O 11.329353 8.086322 5.121368 9.704543 10.857932 22 O 12.550587 9.984850 6.867962 11.237480 12.192466 23 O 6.631880 3.933899 3.044723 5.028960 6.050941 24 O 9.457566 7.000132 3.380590 8.321026 9.393545 25 O 5.689160 2.770199 2.432813 4.459181 5.818392 26 O 7.619319 4.380627 1.449134 6.127303 7.424450 27 O 10.335075 7.669800 5.302779 8.839377 9.764543 28 O 9.106421 5.733859 3.693251 7.307291 8.453082 29 P 11.423367 9.118157 6.323184 10.176137 11.036268 30 P 7.504856 4.128425 2.640303 5.716083 6.912659 31 P 9.929888 6.990799 4.070356 8.430222 9.519989 32 H 1.087551 5.395470 7.577671 3.757752 3.270094 33 H 5.420229 1.080287 4.125810 3.177441 4.552833 34 H 7.757469 5.530514 1.093479 6.940554 8.138135 35 H 6.210502 4.173497 1.092693 5.333223 6.463135 36 H 7.429863 4.789190 2.149730 6.477756 7.809630 37 H 6.425027 5.526092 2.669120 6.442749 7.491174 38 H 4.243926 3.716233 2.937907 4.177680 5.139463 39 H 4.654067 3.089255 4.238136 4.060566 5.235600 40 H 3.832146 5.265902 8.966659 3.315583 2.036361 41 H 4.347634 4.100174 8.047980 2.628413 2.047643 42 H 7.435882 6.139666 3.913567 7.326135 8.477443 43 H 3.037478 4.365364 5.037820 4.090675 4.713353 44 H 11.359996 9.519297 7.491505 10.194171 10.816488 45 H 10.098666 8.269973 4.951961 9.231805 10.102228 46 H 7.488569 3.535328 4.397903 5.149564 6.299311 47 H 12.041215 8.962797 5.854623 10.502860 11.612485 6 7 8 9 10 6 C 0.000000 7 C 4.653528 0.000000 8 C 4.536303 1.543628 0.000000 9 C 3.106875 2.383280 1.537289 0.000000 10 C 2.551876 2.345391 2.371477 1.547357 0.000000 11 N 3.648542 7.982424 8.107303 6.700268 6.056643 12 N 2.681024 7.249675 6.942734 5.416493 5.190604 13 N 1.345535 5.173336 4.642701 3.111110 3.118041 14 N 2.295419 5.324714 5.832946 4.725268 3.663476 15 N 1.378714 3.477633 3.675864 2.525722 1.466414 16 O 5.181269 2.447118 1.415725 2.388601 2.901635 17 O 3.375411 3.645312 2.439825 1.390830 2.487338 18 O 10.702335 9.067314 9.895589 10.085606 10.305805 19 O 9.488013 7.363069 7.964914 8.306590 8.800142 20 O 5.640571 4.277928 5.676444 5.656199 4.799933 21 O 9.492484 6.377977 7.603180 8.276697 8.165419 22 O 11.040373 8.323372 9.251722 9.824401 10.039427 23 O 4.962426 4.136707 5.072084 4.810480 4.606818 24 O 7.878173 4.857252 5.728289 6.334363 6.626217 25 O 3.648184 1.440844 2.380031 2.372983 1.416324 26 O 5.647415 2.416708 3.810723 4.312570 4.018558 27 O 8.791150 6.769565 7.790447 8.063335 8.097226 28 O 7.225059 4.912689 6.220113 6.532492 6.209955 29 P 10.038324 7.835199 8.690259 9.060783 9.310842 30 P 5.575890 3.687051 4.961458 5.049622 4.628646 31 P 8.206671 5.482896 6.604607 7.097113 7.091373 32 H 3.212462 7.109255 6.376773 4.876764 5.143368 33 H 3.227134 3.802178 4.736155 4.137573 2.812941 34 H 6.118050 2.173864 2.898693 3.841032 4.268059 35 H 4.604016 2.181425 2.789774 2.946643 3.312003 36 H 5.564666 1.096028 2.192453 3.306965 3.116141 37 H 5.234402 2.213445 1.099450 2.192115 3.344925 38 H 3.027752 2.690616 2.147041 1.103282 2.151052 39 H 2.973470 2.975512 2.819147 2.178171 1.096570 40 H 4.417988 8.847368 8.879779 7.429026 6.907990 41 H 4.001183 7.978501 8.292985 6.978882 6.195027 42 H 6.094481 2.707415 1.950195 3.237583 3.724845 43 H 2.716351 4.270945 3.266443 1.909090 2.668984 44 H 10.251270 8.993480 9.735224 9.792918 10.055875 45 H 8.845732 6.450899 7.037506 7.462288 7.985573 46 H 5.478738 4.945947 6.240696 5.998077 5.090452 47 H 10.282386 7.167251 8.305551 9.002049 8.997297 11 12 13 14 15 11 N 0.000000 12 N 2.322999 0.000000 13 N 4.167945 2.410590 0.000000 14 N 3.073133 3.718791 3.590375 0.000000 15 N 4.626740 4.037879 2.456374 2.261681 0.000000 16 O 8.818851 7.556400 5.177001 6.563711 4.347447 17 O 6.894424 5.222878 2.830812 5.411258 3.268653 18 O 11.705038 12.002431 11.359406 10.147262 10.147099 19 O 11.154278 10.990376 9.961856 9.425512 8.901342 20 O 7.238607 7.787174 6.821742 4.434883 4.557184 21 O 11.402922 11.611682 10.348711 8.875774 8.441044 22 O 12.690741 12.810505 11.723158 10.604524 10.217943 23 O 6.642345 6.778122 5.847507 4.446240 4.259925 24 O 10.131620 9.907139 8.489232 7.819679 6.986043 25 O 6.847703 6.321870 4.420775 4.063721 2.323400 26 O 8.236514 8.077060 6.489054 5.451308 4.463159 27 O 10.190435 10.470094 9.578138 8.168461 8.034365 28 O 8.958131 9.282154 8.188433 6.438013 6.224333 29 P 11.499979 11.625646 10.690377 9.624546 9.343196 30 P 7.519333 7.717489 6.560413 4.904481 4.565635 31 P 10.097367 10.211396 9.005757 7.720825 7.265430 32 H 4.379554 2.057569 2.060248 5.118236 4.484305 33 H 5.204557 5.513065 4.506413 2.132367 2.143152 34 H 9.146964 8.484608 6.575716 6.630549 5.097418 35 H 7.448016 6.832521 5.123865 5.120516 3.741455 36 H 8.868984 8.207882 6.112257 6.084081 4.317501 37 H 8.727275 7.464293 5.201344 6.599760 4.507405 38 H 6.363735 5.152386 3.080068 4.531340 2.610693 39 H 6.403457 5.465279 3.382547 4.136071 2.098437 40 H 1.009234 2.502026 4.709208 4.070655 5.508555 41 H 1.008786 3.232447 4.770552 2.796622 4.730742 42 H 9.718249 8.504936 6.130268 7.352884 5.183133 43 H 6.065937 4.280105 1.922050 4.923789 2.993163 44 H 11.103737 11.381773 10.858700 9.748870 9.807744 45 H 10.776043 10.499911 9.304568 8.896696 8.194993 46 H 6.597868 7.384207 6.715627 3.973285 4.561360 47 H 12.148517 12.329642 11.087885 9.719673 9.277875 16 17 18 19 20 16 O 0.000000 17 O 2.703757 0.000000 18 O 11.216259 11.245313 0.000000 19 O 9.263710 9.386921 2.506443 0.000000 20 O 6.613115 6.990200 7.266789 6.771523 0.000000 21 O 8.613990 9.619879 4.578258 4.165055 4.760914 22 O 10.411483 11.054582 2.597398 2.656964 7.011029 23 O 6.368891 6.067617 5.927855 5.043411 2.623320 24 O 6.919627 7.573823 4.551618 2.844015 4.684798 25 O 3.039562 3.605783 9.526579 8.089000 3.751700 26 O 4.846827 5.696577 7.056476 5.749085 2.498961 27 O 9.053496 9.336402 2.559207 2.552600 4.838667 28 O 7.341224 7.905821 5.083178 4.568165 2.485583 29 P 9.955364 10.257797 1.589192 1.598395 6.442269 30 P 6.111759 6.416755 6.192319 5.339113 1.603082 31 P 7.767783 8.419615 4.066203 3.240265 4.040836 32 H 6.829710 4.203470 12.591604 11.214448 8.709902 33 H 5.411638 5.184256 9.530888 8.674527 2.881295 34 H 4.003154 5.050713 7.356610 5.438288 4.513994 35 H 4.161946 4.235385 7.223260 5.518349 3.882420 36 H 2.560867 4.430881 9.485563 7.802662 4.553096 37 H 2.086876 2.877293 9.524199 7.422950 6.195093 38 H 3.320240 2.075786 9.207745 7.459796 5.365086 39 H 2.796094 2.624262 11.362172 9.840975 5.554124 40 H 9.594634 7.508163 12.231893 11.718976 8.167270 41 H 9.049801 7.350257 11.300625 10.922881 6.704222 42 H 0.969534 3.610560 11.267792 9.257314 6.900861 43 H 3.619440 0.985574 11.410002 9.672646 7.110830 44 H 11.097163 10.897358 0.972966 2.550845 7.262518 45 H 8.314078 8.554925 3.344775 0.988440 6.235505 46 H 7.212100 7.272358 7.339707 7.059992 0.972805 47 H 9.337448 10.316119 4.110022 3.837747 5.690673 21 22 23 24 25 21 O 0.000000 22 O 2.864557 0.000000 23 O 4.891603 6.213472 0.000000 24 O 2.647861 3.526768 3.576816 0.000000 25 O 6.948490 9.028565 3.999142 5.670900 0.000000 26 O 4.160280 6.299958 2.639246 3.126683 2.797743 27 O 2.554095 2.558952 3.847692 2.563572 7.173475 28 O 2.468857 4.530970 2.633980 2.631822 5.094852 29 P 3.264915 1.480830 5.218736 3.108158 8.435620 30 P 3.998566 5.928767 1.474020 3.237727 3.622083 31 P 1.587178 3.094044 3.480849 1.487407 6.018903 32 H 12.111322 13.214717 7.471000 10.102698 6.464183 33 H 7.387895 9.492055 3.743370 6.584727 2.489092 34 H 4.841632 6.409351 3.743971 2.926754 3.383908 35 H 5.487695 6.900795 2.474503 3.458405 2.755067 36 H 6.315792 8.463039 4.877430 5.117295 2.050432 37 H 7.475863 8.847256 5.237633 5.369507 3.311106 38 H 7.817463 9.142925 4.056994 5.730822 2.750074 39 H 9.012346 11.003683 5.655018 7.577509 2.071434 40 H 12.213582 13.358885 7.411568 10.872864 7.761977 41 H 10.948978 12.296404 6.326503 9.884469 6.798690 42 H 8.434413 10.250854 6.762904 6.836374 3.571376 43 H 10.045421 11.428215 6.105270 8.007931 3.966824 44 H 5.165650 3.426655 5.654053 4.736505 9.392584 45 H 3.826963 2.979974 4.529869 2.006033 7.253442 46 H 5.368500 7.406756 2.663509 5.273306 4.249382 47 H 0.988261 2.033669 5.580659 2.968157 7.817783 26 27 28 29 30 26 O 0.000000 27 O 4.594473 0.000000 28 O 2.513214 2.537175 0.000000 29 P 5.847794 1.654836 4.066115 0.000000 30 P 1.587182 3.758891 1.660438 5.246547 0.000000 31 P 3.273507 1.640442 1.599552 2.752652 2.888116 32 H 8.412481 11.080705 9.963127 12.074136 8.380682 33 H 3.775288 7.235741 5.085201 8.745005 3.563832 34 H 2.048166 5.221418 3.944347 6.004173 3.303784 35 H 2.083804 5.142077 3.845264 6.139530 2.643424 36 H 2.665751 7.113932 5.133999 8.159341 4.135885 37 H 4.078650 7.583589 6.325121 8.295536 5.229438 38 H 4.066409 7.314038 6.019743 8.270681 4.557430 39 H 4.854476 9.108061 7.115007 10.333880 5.564899 40 H 9.124968 10.868059 9.787215 12.115217 8.379134 41 H 7.973992 9.760430 8.489969 11.133450 7.129528 42 H 4.947555 9.101786 7.420106 9.924201 6.357350 43 H 6.110404 9.564072 8.171103 10.533686 6.614577 44 H 7.095677 2.842036 5.258591 2.164256 6.146619 45 H 4.944558 2.602127 4.099496 2.139856 4.733243 46 H 3.319851 5.070952 3.006793 6.707986 2.141900 47 H 5.021950 2.610073 3.310316 2.798779 4.844012 31 32 33 34 35 31 P 0.000000 32 H 10.685121 0.000000 33 H 6.440308 6.437720 0.000000 34 H 3.904319 8.336447 5.206178 0.000000 35 H 4.195162 6.857286 4.084449 1.780509 0.000000 36 H 5.674562 8.065110 4.331913 2.473409 3.073698 37 H 6.444444 6.754060 5.591083 2.636863 2.784181 38 H 6.509280 4.746325 4.147827 3.601089 2.336387 39 H 8.032896 5.299205 3.329164 5.070438 4.331610 40 H 10.868390 4.481582 6.199588 9.951244 8.222275 41 H 9.707727 5.265594 4.876889 9.083650 7.410902 42 H 7.725231 7.775646 6.023915 3.924692 4.488142 43 H 8.772490 3.229941 5.083254 5.677061 4.599082 44 H 4.383200 11.978677 9.321191 7.368191 7.026218 45 H 2.769365 10.637787 8.030798 4.477812 4.679061 46 H 4.563714 8.503951 2.822211 5.254540 4.361387 47 H 2.123247 12.788272 8.306240 5.462448 6.157306 36 37 38 39 40 36 H 0.000000 37 H 2.790625 0.000000 38 H 3.754697 2.415261 0.000000 39 H 3.470795 3.873178 3.047478 0.000000 40 H 9.765615 9.444324 7.052835 7.244708 0.000000 41 H 8.817752 8.941043 6.619742 6.591278 1.742425 42 H 2.480295 2.303291 4.055006 3.641325 10.510692 43 H 5.135179 3.720934 2.287037 2.826182 6.624744 44 H 9.515667 9.361173 8.855217 11.133714 11.575708 45 H 6.869838 6.484180 6.667155 9.004588 11.385631 46 H 5.341077 6.778420 5.628303 5.854458 7.505262 47 H 7.120925 8.075824 8.492463 9.867945 12.924993 41 42 43 44 45 41 H 0.000000 42 H 9.908178 0.000000 43 H 6.598655 4.552974 0.000000 44 H 10.735175 11.222637 10.994489 0.000000 45 H 10.578636 8.283296 8.898298 3.395826 0.000000 46 H 5.983451 7.593177 7.262925 7.248560 6.618019 47 H 11.705213 9.124081 10.750939 4.822180 3.662119 46 47 46 H 0.000000 47 H 6.247456 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.728491 -1.266130 -1.813530 2 6 0 3.039445 -0.690387 1.571417 3 6 0 -0.156816 1.916308 -0.072597 4 6 0 4.356465 -1.868080 0.397049 5 6 0 5.175621 -2.838131 -0.218117 6 6 0 4.321161 -0.613315 -0.219431 7 6 0 1.086884 2.681024 0.365465 8 6 0 1.933336 3.196974 -0.817794 9 6 0 2.876689 2.006875 -1.056556 10 6 0 3.150872 1.567694 0.401613 11 7 0 5.320227 -4.085916 0.285314 12 7 0 5.855208 -2.508634 -1.334039 13 7 0 4.992142 -0.257846 -1.330237 14 7 0 3.545587 -1.899698 1.516268 15 7 0 3.454585 0.140121 0.543612 16 8 0 2.723605 4.310413 -0.443621 17 8 0 3.999808 2.351172 -1.801185 18 8 0 -6.146806 -2.482669 -1.430694 19 8 0 -4.903375 -0.554118 -2.439073 20 8 0 -0.500823 -0.528707 2.705867 21 8 0 -4.905635 0.812458 1.495409 22 8 0 -6.703124 -0.108550 -0.535962 23 8 0 -0.605121 -1.087370 0.144846 24 8 0 -3.369936 1.038183 -0.649783 25 8 0 1.959236 1.820979 1.123987 26 8 0 -0.800894 1.364273 1.102311 27 8 0 -4.448035 -1.198362 -0.011445 28 8 0 -2.677360 -0.249710 1.538403 29 15 0 -5.670089 -1.001041 -1.109684 30 15 0 -1.045709 -0.198301 1.234880 31 15 0 -3.810338 0.219714 0.511481 32 1 0 6.296771 -1.048566 -2.714913 33 1 0 2.347168 -0.328516 2.317621 34 1 0 -0.885991 2.582305 -0.542116 35 1 0 0.085831 1.107269 -0.765819 36 1 0 0.789552 3.502292 1.027576 37 1 0 1.327486 3.413747 -1.709280 38 1 0 2.289514 1.205150 -1.535821 39 1 0 3.980435 2.153321 0.815536 40 1 0 5.812593 -4.771669 -0.267742 41 1 0 4.715475 -4.393267 1.031946 42 1 0 2.137986 5.075528 -0.335700 43 1 0 4.527359 1.522867 -1.884595 44 1 0 -5.499610 -2.986437 -1.954161 45 1 0 -4.260128 0.163859 -2.220542 46 1 0 -0.204139 -1.454001 2.752350 47 1 0 -5.787707 0.773434 1.051466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2087405 0.0578000 0.0522464 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4073.8681900165 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67176424 A.U. after 11 cycles Convg = 0.7817D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000896398 RMS 0.000171481 Step number 64 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 1.60D-01 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00038 0.00139 0.00265 0.00492 0.00526 Eigenvalues --- 0.00717 0.00744 0.00936 0.01270 0.01509 Eigenvalues --- 0.01796 0.01931 0.02117 0.02196 0.02253 Eigenvalues --- 0.02359 0.02420 0.02756 0.02862 0.03035 Eigenvalues --- 0.03213 0.03288 0.03440 0.03726 0.04197 Eigenvalues --- 0.04326 0.04633 0.05142 0.05290 0.05336 Eigenvalues --- 0.05440 0.05582 0.05717 0.05846 0.06051 Eigenvalues --- 0.06308 0.06493 0.06825 0.07444 0.07635 Eigenvalues --- 0.07958 0.09529 0.10387 0.11994 0.12992 Eigenvalues --- 0.13659 0.13728 0.14032 0.14693 0.14837 Eigenvalues --- 0.15350 0.15484 0.15685 0.15927 0.16000 Eigenvalues --- 0.16006 0.16006 0.16131 0.16220 0.16221 Eigenvalues --- 0.16506 0.16730 0.17241 0.17368 0.17907 Eigenvalues --- 0.18660 0.19196 0.19969 0.20677 0.20849 Eigenvalues --- 0.21748 0.22283 0.23494 0.23576 0.23800 Eigenvalues --- 0.23977 0.24488 0.24932 0.25040 0.25178 Eigenvalues --- 0.25791 0.26375 0.26979 0.28280 0.28699 Eigenvalues --- 0.29564 0.32400 0.33932 0.34095 0.34128 Eigenvalues --- 0.34268 0.34331 0.34506 0.36173 0.38848 Eigenvalues --- 0.39032 0.40114 0.41217 0.42544 0.43340 Eigenvalues --- 0.44041 0.44324 0.45083 0.45855 0.47815 Eigenvalues --- 0.50127 0.51126 0.51183 0.51641 0.52526 Eigenvalues --- 0.53543 0.53620 0.55265 0.56095 0.56745 Eigenvalues --- 0.61324 0.62236 0.64555 0.65858 0.68512 Eigenvalues --- 0.74443 0.77029 0.78063 0.78468 0.81154 Eigenvalues --- 0.89864 0.93630 0.97539 0.98335 0.98722 Eigenvalues --- 0.99321 0.99546 1.00838 1.01865 1.09945 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.78070 0.41002 -0.13889 -1.11130 -0.15945 DIIS coeff's: 0.21893 Cosine: 0.781 > 0.500 Length: 1.315 GDIIS step was calculated using 6 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.10409184 RMS(Int)= 0.00146273 Iteration 2 RMS(Cart)= 0.00420839 RMS(Int)= 0.00005510 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00005507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005507 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52813 0.00007 -0.00023 -0.00000 -0.00023 2.52790 R2 2.52999 -0.00001 -0.00024 0.00013 -0.00011 2.52988 R3 2.05517 -0.00002 0.00000 0.00002 0.00002 2.05519 R4 2.47954 0.00005 -0.00028 -0.00015 -0.00043 2.47911 R5 2.61744 -0.00004 0.00019 -0.00004 0.00016 2.61759 R6 2.04145 -0.00006 -0.00041 0.00018 -0.00024 2.04121 R7 2.88050 0.00011 0.00057 -0.00002 0.00055 2.88105 R8 2.73847 0.00074 0.00102 0.00088 0.00190 2.74037 R9 2.06638 -0.00009 -0.00050 -0.00000 -0.00051 2.06587 R10 2.06489 -0.00015 0.00014 0.00003 0.00017 2.06506 R11 2.66609 -0.00006 -0.00006 -0.00006 -0.00013 2.66596 R12 2.64273 -0.00012 -0.00048 -0.00009 -0.00057 2.64216 R13 2.61246 0.00010 0.00011 0.00004 0.00014 2.61259 R14 2.55730 -0.00004 0.00036 0.00015 0.00051 2.55781 R15 2.54636 0.00012 0.00023 -0.00002 0.00021 2.54657 R16 2.54269 -0.00011 -0.00067 0.00034 -0.00032 2.54237 R17 2.60539 -0.00013 0.00020 0.00033 0.00053 2.60593 R18 2.91704 0.00006 0.00034 0.00126 0.00162 2.91865 R19 2.72280 0.00018 0.00060 0.00091 0.00148 2.72428 R20 2.07119 -0.00001 -0.00042 0.00028 -0.00013 2.07106 R21 2.90506 0.00010 0.00039 -0.00088 -0.00046 2.90460 R22 2.67533 -0.00006 0.00094 -0.00029 0.00065 2.67598 R23 2.07766 0.00002 -0.00024 0.00005 -0.00020 2.07746 R24 2.92408 -0.00004 -0.00141 0.00008 -0.00131 2.92277 R25 2.62829 0.00017 -0.00016 -0.00009 -0.00025 2.62804 R26 2.08490 0.00014 -0.00004 0.00030 0.00027 2.08517 R27 2.77112 -0.00015 -0.00109 -0.00010 -0.00119 2.76993 R28 2.67646 0.00021 0.00099 -0.00030 0.00066 2.67713 R29 2.07222 0.00004 0.00021 0.00031 0.00052 2.07274 R30 1.90718 -0.00007 0.00018 0.00001 0.00019 1.90736 R31 1.90633 -0.00008 0.00004 0.00006 0.00011 1.90643 R32 1.83215 0.00000 -0.00015 0.00001 -0.00014 1.83202 R33 1.86247 0.00022 0.00118 0.00040 0.00158 1.86405 R34 3.00314 -0.00003 0.00159 0.00000 0.00160 3.00473 R35 1.83864 -0.00010 0.00026 -0.00011 0.00015 1.83879 R36 3.02053 -0.00036 -0.00136 -0.00011 -0.00147 3.01906 R37 1.86788 -0.00052 -0.00036 0.00026 -0.00011 1.86777 R38 3.02939 -0.00008 0.00061 0.00013 0.00074 3.03013 R39 1.83833 0.00008 0.00044 0.00006 0.00050 1.83883 R40 2.99933 0.00040 0.00183 0.00050 0.00233 3.00166 R41 1.86754 -0.00001 -0.00100 -0.00008 -0.00108 1.86647 R42 2.79836 -0.00004 -0.00057 -0.00007 -0.00064 2.79772 R43 2.78549 -0.00007 0.00060 -0.00014 0.00046 2.78596 R44 2.81079 -0.00017 -0.00063 0.00018 -0.00045 2.81034 R45 2.99934 0.00049 0.00082 0.00040 0.00122 3.00056 R46 3.12719 0.00053 0.00199 0.00177 0.00376 3.13095 R47 3.09999 -0.00036 -0.00339 -0.00104 -0.00443 3.09556 R48 3.13777 -0.00023 -0.00354 -0.00006 -0.00361 3.13417 R49 3.02272 -0.00031 -0.00059 0.00046 -0.00013 3.02259 A1 2.24231 -0.00004 0.00004 -0.00019 -0.00015 2.24216 A2 2.01901 0.00003 0.00038 0.00002 0.00040 2.01941 A3 2.02186 0.00001 -0.00042 0.00017 -0.00025 2.02161 A4 1.98867 -0.00005 0.00026 0.00013 0.00039 1.98907 A5 2.19563 0.00006 0.00025 -0.00021 0.00004 2.19566 A6 2.09877 -0.00001 -0.00044 0.00003 -0.00042 2.09835 A7 1.89732 0.00054 0.00594 0.00077 0.00671 1.90403 A8 1.94113 -0.00018 -0.00090 -0.00107 -0.00196 1.93917 A9 1.95259 -0.00007 -0.00155 0.00028 -0.00128 1.95131 A10 1.85851 -0.00017 -0.00431 -0.00027 -0.00457 1.85395 A11 1.90817 -0.00018 0.00072 -0.00048 0.00024 1.90840 A12 1.90353 0.00006 0.00001 0.00074 0.00074 1.90427 A13 2.02569 0.00001 0.00022 0.00024 0.00047 2.02616 A14 2.31562 0.00004 -0.00012 -0.00025 -0.00038 2.31524 A15 1.94185 -0.00005 -0.00007 -0.00001 -0.00009 1.94177 A16 2.13390 -0.00006 -0.00021 -0.00016 -0.00037 2.13354 A17 2.07808 -0.00007 0.00005 0.00002 0.00007 2.07815 A18 2.07107 0.00013 0.00016 0.00013 0.00028 2.07135 A19 2.19984 0.00013 -0.00035 -0.00040 -0.00074 2.19909 A20 1.83611 0.00008 0.00034 0.00002 0.00036 1.83648 A21 2.24716 -0.00020 0.00003 0.00036 0.00038 2.24754 A22 1.97665 0.00005 0.00116 0.00014 0.00141 1.97806 A23 1.92392 0.00017 -0.00249 -0.00065 -0.00306 1.92086 A24 1.90518 -0.00007 -0.00000 0.00065 0.00059 1.90577 A25 1.84529 -0.00013 0.00099 0.00093 0.00170 1.84699 A26 1.94054 -0.00005 -0.00161 -0.00139 -0.00299 1.93754 A27 1.86867 0.00003 0.00200 0.00032 0.00239 1.87106 A28 1.76888 0.00012 0.00134 0.00091 0.00208 1.77096 A29 1.94591 -0.00000 -0.00144 0.00011 -0.00132 1.94459 A30 1.96631 -0.00008 -0.00053 -0.00101 -0.00148 1.96484 A31 1.88322 -0.00009 0.00051 0.00085 0.00140 1.88461 A32 1.94427 0.00004 0.00082 -0.00061 0.00027 1.94454 A33 1.94640 0.00002 -0.00046 -0.00010 -0.00060 1.94581 A34 1.75392 -0.00001 -0.00304 0.00109 -0.00215 1.75177 A35 1.96822 0.00003 -0.00181 -0.00026 -0.00198 1.96624 A36 1.87909 0.00008 0.00029 -0.00048 -0.00016 1.87893 A37 2.01717 -0.00007 0.00224 -0.00002 0.00231 2.01948 A38 1.87278 0.00001 -0.00136 -0.00018 -0.00154 1.87124 A39 1.95744 -0.00003 0.00299 -0.00008 0.00287 1.96031 A40 1.98697 0.00005 0.00425 0.00050 0.00484 1.99181 A41 1.85542 -0.00002 -0.00271 -0.00051 -0.00347 1.85195 A42 1.91578 -0.00011 -0.00258 -0.00004 -0.00258 1.91320 A43 1.87440 0.00013 -0.00213 0.00104 -0.00097 1.87344 A44 1.90358 -0.00009 0.00100 -0.00097 -0.00001 1.90357 A45 1.92673 0.00006 0.00216 0.00001 0.00222 1.92895 A46 2.06552 0.00001 -0.00082 -0.00053 -0.00138 2.06414 A47 2.08542 -0.00004 -0.00107 -0.00076 -0.00186 2.08355 A48 2.08407 0.00003 -0.00065 -0.00041 -0.00109 2.08298 A49 2.06707 0.00002 -0.00042 0.00005 -0.00038 2.06670 A50 1.95338 -0.00005 0.00046 0.00027 0.00073 1.95411 A51 1.81235 -0.00001 -0.00005 0.00002 -0.00003 1.81232 A52 1.84564 0.00003 -0.00048 -0.00015 -0.00064 1.84500 A53 2.20620 0.00023 -0.00150 0.00082 -0.00072 2.20549 A54 2.22508 -0.00025 0.00092 -0.00031 0.00058 2.22566 A55 1.88905 -0.00012 -0.00040 -0.00032 -0.00072 1.88833 A56 1.84368 0.00028 0.00299 0.00036 0.00335 1.84703 A57 1.97345 0.00005 0.00051 0.00062 0.00113 1.97458 A58 1.90856 -0.00013 -0.00221 0.00073 -0.00148 1.90709 A59 1.92149 0.00022 0.00054 0.00188 0.00242 1.92390 A60 1.89939 0.00001 0.00091 -0.00098 -0.00007 1.89932 A61 1.92585 0.00005 -0.00059 0.00018 -0.00100 1.92485 A62 2.10750 0.00002 -0.00070 -0.00082 -0.00151 2.10599 A63 1.97746 0.00003 0.00154 -0.00101 0.00053 1.97799 A64 2.17680 0.00090 -0.00328 -0.00010 -0.00338 2.17342 A65 1.80963 0.00001 0.00151 0.00043 0.00193 1.81156 A66 2.01629 -0.00023 0.00068 -0.00169 -0.00101 2.01527 A67 1.81771 0.00016 -0.00185 0.00066 -0.00118 1.81652 A68 2.08098 0.00017 -0.00001 0.00120 0.00119 2.08217 A69 1.80398 -0.00010 -0.00132 -0.00043 -0.00175 1.80223 A70 1.90700 0.00001 0.00051 -0.00009 0.00042 1.90742 A71 2.04053 0.00022 0.00229 0.00150 0.00379 2.04432 A72 1.79992 -0.00004 0.00086 -0.00319 -0.00234 1.79758 A73 1.73138 -0.00070 -0.00195 -0.00001 -0.00196 1.72942 A74 2.07823 -0.00007 -0.00104 0.00138 0.00034 2.07857 A75 1.99350 0.00000 -0.00093 -0.00054 -0.00147 1.99202 A76 1.76942 0.00052 0.00051 0.00041 0.00092 1.77034 A77 2.07467 -0.00007 0.00145 -0.00063 0.00081 2.07548 A78 1.82573 0.00025 0.00108 0.00095 0.00203 1.82776 A79 1.77257 -0.00028 -0.00394 -0.00134 -0.00528 1.76728 A80 1.91973 -0.00021 0.00157 -0.00077 0.00079 1.92053 A81 2.04092 0.00032 -0.00061 -0.00007 -0.00068 2.04024 A82 1.79908 0.00001 0.00032 0.00239 0.00271 1.80179 D1 -0.00315 0.00001 -0.00135 0.00086 -0.00048 -0.00364 D2 3.14091 0.00002 -0.00018 0.00072 0.00054 3.14145 D3 -0.00013 0.00002 0.00158 -0.00062 0.00096 0.00084 D4 3.13899 0.00001 0.00041 -0.00047 -0.00007 3.13893 D5 0.01273 0.00004 -0.00056 0.00071 0.00015 0.01288 D6 3.13789 0.00009 0.00364 -0.00258 0.00105 3.13895 D7 -0.01736 -0.00003 -0.00032 0.00028 -0.00003 -0.01740 D8 -3.04576 -0.00007 0.00962 -0.00291 0.00669 -3.03907 D9 3.13965 -0.00008 -0.00427 0.00338 -0.00089 3.13877 D10 0.11126 -0.00011 0.00567 0.00018 0.00584 0.11710 D11 3.04191 0.00007 0.00264 0.00996 0.01253 3.05444 D12 0.97865 0.00008 0.00234 0.00914 0.01156 0.99021 D13 -1.06922 -0.00002 0.00136 0.00874 0.01009 -1.05913 D14 -1.20052 0.00008 0.00049 0.00949 0.00990 -1.19061 D15 3.01941 0.00009 0.00019 0.00866 0.00893 3.02834 D16 0.97154 -0.00001 -0.00079 0.00826 0.00746 0.97900 D17 0.93296 -0.00002 -0.00125 0.00986 0.00854 0.94150 D18 -1.13031 -0.00000 -0.00155 0.00904 0.00757 -1.12273 D19 3.10501 -0.00010 -0.00253 0.00864 0.00610 3.11111 D20 -2.12989 -0.00013 0.06577 0.01524 0.08099 -2.04890 D21 2.06039 -0.00011 0.06605 0.01624 0.08229 2.14269 D22 0.00620 0.00001 0.06804 0.01577 0.08381 0.09001 D23 3.12133 -0.00001 0.00029 -0.00100 -0.00071 3.12062 D24 -0.00204 0.00000 0.00049 -0.00056 -0.00007 -0.00212 D25 -0.02882 -0.00006 0.00399 -0.00378 0.00021 -0.02861 D26 3.13099 -0.00004 0.00419 -0.00334 0.00085 3.13184 D27 -0.00141 0.00003 -0.00018 0.00084 0.00066 -0.00074 D28 3.12797 -0.00001 0.00145 -0.00054 0.00091 3.12888 D29 -3.13625 0.00006 -0.00309 0.00303 -0.00006 -3.13631 D30 -0.00687 0.00002 -0.00147 0.00165 0.00018 -0.00669 D31 -3.13663 0.00000 -0.00231 0.00122 -0.00109 -3.13772 D32 -0.00328 -0.00004 0.00126 -0.00146 -0.00020 -0.00349 D33 2.99241 0.00002 -0.00273 -0.00226 -0.00499 2.98742 D34 0.18100 0.00000 0.00581 0.00344 0.00925 0.19025 D35 -0.16732 -0.00000 -0.00293 -0.00271 -0.00563 -0.17296 D36 -2.97874 -0.00002 0.00561 0.00300 0.00861 -2.97013 D37 0.00408 -0.00002 0.00017 -0.00018 -0.00001 0.00407 D38 -3.11996 -0.00000 0.00036 0.00024 0.00061 -3.11935 D39 0.00244 -0.00004 -0.00075 -0.00028 -0.00103 0.00141 D40 -3.12403 0.00001 -0.00277 0.00143 -0.00134 -3.12537 D41 0.01367 0.00001 0.00104 -0.00114 -0.00009 0.01357 D42 3.04044 0.00008 -0.00923 0.00220 -0.00704 3.03340 D43 -3.14059 -0.00003 0.00273 -0.00258 0.00015 -3.14044 D44 -0.11382 0.00004 -0.00754 0.00076 -0.00679 -0.12061 D45 -1.55967 -0.00019 -0.01126 -0.00775 -0.01903 -1.57870 D46 2.72373 -0.00015 -0.01197 -0.00924 -0.02120 2.70253 D47 0.51985 -0.00011 -0.00976 -0.00840 -0.01817 0.50168 D48 0.54870 -0.00004 -0.01299 -0.00785 -0.02085 0.52784 D49 -1.45109 0.00000 -0.01371 -0.00934 -0.02302 -1.47411 D50 2.62822 0.00004 -0.01149 -0.00850 -0.01999 2.60822 D51 2.57080 -0.00010 -0.01087 -0.00764 -0.01857 2.55223 D52 0.57101 -0.00006 -0.01159 -0.00913 -0.02073 0.55028 D53 -1.63287 -0.00002 -0.00937 -0.00829 -0.01771 -1.65057 D54 1.95525 0.00013 0.02775 0.00992 0.03765 1.99290 D55 -0.18707 0.00005 0.02716 0.00955 0.03665 -0.15043 D56 -2.25759 0.00016 0.02755 0.01053 0.03807 -2.21951 D57 -0.66957 -0.00004 -0.00409 0.00337 -0.00063 -0.67020 D58 -2.82740 0.00004 -0.00394 0.00284 -0.00106 -2.82846 D59 1.28715 -0.00000 -0.00676 0.00347 -0.00327 1.28387 D60 1.37643 -0.00002 -0.00488 0.00426 -0.00058 1.37585 D61 -0.78139 0.00006 -0.00474 0.00373 -0.00101 -0.78240 D62 -2.95003 0.00001 -0.00755 0.00435 -0.00323 -2.95326 D63 -2.76479 -0.00003 -0.00459 0.00432 -0.00022 -2.76501 D64 1.36057 0.00005 -0.00445 0.00379 -0.00064 1.35992 D65 -0.80807 0.00000 -0.00726 0.00442 -0.00286 -0.81093 D66 -1.26339 0.00007 -0.01591 -0.00239 -0.01838 -1.28177 D67 3.09203 -0.00002 -0.01706 -0.00398 -0.02095 3.07108 D68 0.95138 -0.00002 -0.01813 -0.00372 -0.02185 0.92953 D69 2.64820 0.00016 0.01790 0.00342 0.02129 2.66949 D70 0.58826 -0.00001 0.01988 0.00219 0.02202 0.61028 D71 -1.49570 -0.00001 0.02027 0.00249 0.02276 -1.47295 D72 -1.51145 0.00016 0.01479 0.00383 0.01860 -1.49285 D73 2.71179 -0.00001 0.01677 0.00260 0.01934 2.73112 D74 0.62782 -0.00001 0.01716 0.00290 0.02007 0.64789 D75 0.68662 0.00008 0.01929 0.00355 0.02285 0.70948 D76 -1.37332 -0.00009 0.02127 0.00232 0.02359 -1.34974 D77 2.82590 -0.00009 0.02166 0.00262 0.02432 2.85022 D78 3.13487 -0.00004 -0.00882 -0.00031 -0.00920 3.12568 D79 1.13081 -0.00000 -0.00509 -0.00153 -0.00655 1.12426 D80 -1.02337 0.00006 -0.00753 -0.00119 -0.00873 -1.03211 D81 -2.47034 -0.00020 -0.01518 0.00051 -0.01457 -2.48491 D82 0.80869 -0.00027 -0.00299 -0.00340 -0.00630 0.80240 D83 -0.42134 -0.00011 -0.01746 0.00086 -0.01669 -0.43803 D84 2.85769 -0.00018 -0.00526 -0.00305 -0.00841 2.84928 D85 1.66688 -0.00002 -0.01554 0.00093 -0.01460 1.65228 D86 -1.33727 -0.00009 -0.00335 -0.00298 -0.00633 -1.34360 D87 -0.25672 -0.00004 -0.02993 -0.00711 -0.03700 -0.29373 D88 -2.38972 -0.00015 -0.03229 -0.00799 -0.04027 -2.43000 D89 1.82008 -0.00015 -0.03343 -0.00745 -0.04093 1.77915 D90 0.64473 -0.00022 0.02715 -0.00208 0.02508 0.66980 D91 2.95409 -0.00017 0.02896 -0.00138 0.02758 2.98167 D92 -1.23773 -0.00017 0.02869 -0.00198 0.02671 -1.21102 D93 -2.72602 -0.00023 -0.00630 0.00296 -0.00334 -2.72935 D94 1.28606 -0.00004 -0.00865 0.00396 -0.00468 1.28137 D95 -0.83331 -0.00008 -0.00824 0.00367 -0.00457 -0.83788 D96 -0.35558 0.00001 -0.04003 -0.02837 -0.06840 -0.42398 D97 -2.67138 -0.00004 -0.04118 -0.02855 -0.06973 -2.74111 D98 1.79551 -0.00037 -0.04136 -0.02826 -0.06963 1.72589 D99 1.30149 0.00007 0.00073 -0.00152 -0.00079 1.30070 D100 -0.84826 0.00019 -0.00321 -0.00086 -0.00408 -0.85233 D101 -2.71539 0.00020 -0.00255 -0.00326 -0.00580 -2.72119 D102 2.29622 0.00025 -0.00038 -0.00817 -0.00855 2.28768 D103 0.00264 0.00004 -0.00355 -0.00835 -0.01190 -0.00926 D104 -2.20007 -0.00036 -0.00207 -0.00889 -0.01096 -2.21103 D105 -3.11449 0.00038 0.00699 0.00192 0.00891 -3.10558 D106 1.28205 0.00035 0.00643 0.00138 0.00781 1.28986 D107 -0.95074 0.00021 0.00698 0.00025 0.00723 -0.94350 D108 1.29446 -0.00011 0.00453 -0.00100 0.00352 1.29798 D109 -0.95244 -0.00007 0.00103 -0.00039 0.00065 -0.95179 D110 -3.14125 -0.00034 0.00072 -0.00135 -0.00063 3.14130 D111 2.96879 0.00035 0.04428 0.01809 0.06237 3.03116 D112 -1.13019 0.00016 0.04528 0.01963 0.06491 -1.06528 D113 1.12740 0.00046 0.04377 0.02134 0.06511 1.19251 D114 -2.54408 0.00011 -0.03438 -0.01109 -0.04548 -2.58956 D115 -0.25681 0.00000 -0.03625 -0.01312 -0.04936 -0.30618 D116 1.85123 -0.00007 -0.03440 -0.01238 -0.04678 1.80446 Item Value Threshold Converged? Maximum Force 0.000896 0.002500 YES RMS Force 0.000171 0.001667 YES Maximum Displacement 0.391525 0.010000 NO RMS Displacement 0.105039 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361225 0.000000 3 C 6.965185 4.501438 0.000000 4 C 2.670139 2.121327 5.976751 0.000000 5 C 2.306719 3.518029 7.217319 1.410765 0.000000 6 C 2.224745 2.203361 5.198167 1.398171 2.383293 7 C 6.483263 4.100837 1.524587 5.623837 6.915457 8 C 5.943898 4.706054 2.564208 5.753709 6.886017 9 C 4.409139 3.775257 3.206892 4.401062 5.434101 10 C 4.426067 2.544592 3.377306 3.640561 4.887964 11 N 3.538962 4.287117 8.212388 2.420699 1.353533 12 N 1.337706 4.435910 7.635210 2.377736 1.347587 13 N 1.338752 3.523884 5.771442 2.444612 2.815035 14 N 4.031437 1.311889 5.621338 1.382525 2.558261 15 N 3.564964 1.385170 4.117641 2.206584 3.523498 16 O 6.468853 5.401336 3.760717 6.439476 7.552291 17 O 3.998073 4.638717 4.536212 4.762913 5.542117 18 O 11.714173 9.646776 7.587695 10.444491 11.129637 19 O 10.466418 8.760460 5.898199 9.576637 10.344155 20 O 7.809604 3.784054 3.712563 5.639934 6.903084 21 O 11.329820 8.137751 5.166428 9.728912 10.870407 22 O 12.419331 9.925484 6.914980 11.125472 12.052680 23 O 6.612554 3.862992 3.044549 5.000790 6.045074 24 O 9.413515 7.004219 3.437854 8.296252 9.356307 25 O 5.687551 2.771526 2.431092 4.458638 5.817598 26 O 7.689087 4.467853 1.450141 6.219112 7.519738 27 O 10.205516 7.561822 5.326128 8.708687 9.624168 28 O 9.118444 5.748748 3.698175 7.332232 8.484997 29 P 11.250353 9.000512 6.363606 10.010509 10.845812 30 P 7.536941 4.145394 2.640599 5.759005 6.968040 31 P 9.891246 6.985786 4.108076 8.406171 9.488460 32 H 1.087561 5.395319 7.622197 3.757435 3.270109 33 H 5.420131 1.080160 4.182284 3.177200 4.552425 34 H 7.806237 5.590210 1.093211 7.008251 8.211145 35 H 6.281428 4.244589 1.092781 5.418952 6.553947 36 H 7.428036 4.799320 2.150370 6.485051 7.817003 37 H 6.432629 5.542703 2.665587 6.459853 7.509618 38 H 4.264663 3.731117 2.957785 4.201055 5.165813 39 H 4.660243 3.083044 4.238893 4.058563 5.234811 40 H 3.831690 5.264694 9.045133 3.314868 2.035871 41 H 4.346408 4.098339 8.127413 2.627216 2.046849 42 H 7.423720 6.152370 3.907859 7.327874 8.475160 43 H 3.024290 4.358748 5.061330 4.078825 4.700314 44 H 11.088648 9.282949 7.514555 9.905422 10.498703 45 H 9.931724 8.169804 5.005171 9.080020 9.925221 46 H 7.610316 3.610897 4.419609 5.280575 6.451112 47 H 12.010301 8.991022 5.905354 10.494989 11.587194 6 7 8 9 10 6 C 0.000000 7 C 4.668117 0.000000 8 C 4.540303 1.544483 0.000000 9 C 3.110194 2.385786 1.537046 0.000000 10 C 2.551924 2.345506 2.368637 1.546662 0.000000 11 N 3.648578 8.007694 8.118692 6.707626 6.055933 12 N 2.681537 7.267877 6.948521 5.421464 5.191190 13 N 1.345365 5.182136 4.641721 3.111823 3.119197 14 N 2.295160 5.349995 5.845323 4.732277 3.662450 15 N 1.378997 3.491431 3.680528 2.528584 1.465786 16 O 5.173834 2.447022 1.416070 2.389884 2.899814 17 O 3.367076 3.646659 2.437911 1.390699 2.488431 18 O 10.500417 9.083024 9.908611 10.006124 10.193480 19 O 9.316019 7.410516 8.005331 8.247575 8.721857 20 O 5.703887 4.235566 5.647950 5.652172 4.783770 21 O 9.513986 6.467413 7.678063 8.312123 8.214598 22 O 10.945512 8.400993 9.317351 9.808944 10.021923 23 O 4.914564 4.078823 5.025306 4.750519 4.513710 24 O 7.854678 4.940441 5.797475 6.346300 6.641541 25 O 3.646767 1.441628 2.382872 2.369608 1.416675 26 O 5.719247 2.423556 3.817962 4.336474 4.049511 27 O 8.671541 6.781861 7.798920 8.008563 8.021369 28 O 7.232866 4.911162 6.218964 6.520860 6.192145 29 P 9.894069 7.878967 8.726610 9.011718 9.244513 30 P 5.595520 3.655385 4.939414 5.031493 4.595874 31 P 8.181015 5.536251 6.647817 7.096029 7.089356 32 H 3.212579 7.117682 6.374586 4.877137 5.144195 33 H 3.226758 3.825220 4.748620 4.143302 2.811624 34 H 6.167127 2.172516 2.894619 3.851752 4.278641 35 H 4.674311 2.180840 2.794573 2.970709 3.337978 36 H 5.565163 1.095959 2.191002 3.302952 3.104276 37 H 5.243982 2.213080 1.099345 2.192012 3.342495 38 H 3.046455 2.691281 2.146810 1.103424 2.149383 39 H 2.976039 2.958524 2.802008 2.175872 1.096845 40 H 4.417419 8.871956 8.890533 7.435664 6.907060 41 H 3.999696 8.004337 8.304838 6.985006 6.192894 42 H 6.092311 2.715067 1.949967 3.237617 3.729511 43 H 2.705164 4.275454 3.267284 1.911889 2.670638 44 H 10.002612 8.983432 9.727541 9.687131 9.904135 45 H 8.711465 6.512364 7.090142 7.422104 7.933336 46 H 5.575946 4.926184 6.241415 6.026863 5.098125 47 H 10.278313 7.264977 8.389191 9.032170 9.038596 11 12 13 14 15 11 N 0.000000 12 N 2.323524 0.000000 13 N 4.167535 2.410339 0.000000 14 N 3.072456 3.718852 3.589774 0.000000 15 N 4.626939 4.038705 2.456703 2.261850 0.000000 16 O 8.810964 7.545552 5.166117 6.561679 4.344635 17 O 6.885709 5.212610 2.819953 5.405853 3.264286 18 O 11.417553 11.743817 11.159817 9.923831 9.979538 19 O 10.911665 10.760149 9.784445 9.248751 8.768061 20 O 7.370649 7.889611 6.877197 4.538343 4.592091 21 O 11.416482 11.613597 10.357145 8.917132 8.478746 22 O 12.537500 12.662977 11.618111 10.512910 10.157481 23 O 6.651477 6.773811 5.806837 4.408122 4.183588 24 O 10.093816 9.861518 8.455122 7.810371 6.981107 25 O 6.847110 6.320849 4.418897 4.064386 2.322346 26 O 8.341598 8.162529 6.547933 5.551164 4.527790 27 O 10.044157 10.330943 9.459068 8.044218 7.929955 28 O 9.001848 9.307271 8.189961 6.468603 6.223349 29 P 11.294401 11.433122 10.542222 9.474156 9.230660 30 P 7.588385 7.766677 6.575477 4.948790 4.564820 31 P 10.067263 10.173406 8.972210 7.708626 7.251301 32 H 4.380204 2.057724 2.060042 5.118029 4.484633 33 H 5.203591 5.513060 4.506099 2.132068 2.142871 34 H 9.230265 8.549013 6.613177 6.703780 5.138499 35 H 7.545347 6.916936 5.183910 5.205984 3.800021 36 H 8.879750 8.211332 6.107607 6.096429 4.318094 37 H 8.749803 7.478686 5.204610 6.620308 4.515639 38 H 6.391864 5.177711 3.095957 4.552565 2.621658 39 H 6.400383 5.468161 3.390646 4.130113 2.098087 40 H 1.009333 2.501822 4.708169 4.069541 5.508195 41 H 1.008842 3.231814 4.768572 2.795086 4.729474 42 H 9.718102 8.496733 6.119906 7.362426 5.188410 43 H 6.053218 4.266909 1.908674 4.914300 2.987007 44 H 10.756619 11.074839 10.618793 9.466667 9.593837 45 H 10.588300 10.316809 9.162625 8.764836 8.095243 46 H 6.766710 7.529570 6.810883 4.099972 4.620262 47 H 12.119480 12.294431 11.071274 9.730087 9.296526 16 17 18 19 20 16 O 0.000000 17 O 2.703498 0.000000 18 O 11.251179 11.154961 0.000000 19 O 9.336102 9.317301 2.508396 0.000000 20 O 6.566164 6.988735 7.214894 6.740735 0.000000 21 O 8.720108 9.652078 4.577752 4.175831 4.780423 22 O 10.518170 11.031053 2.597011 2.656923 7.000652 23 O 6.311741 6.011759 5.850657 4.962559 2.626907 24 O 7.016183 7.580560 4.555051 2.851031 4.694003 25 O 3.055176 3.607909 9.436048 8.036425 3.695251 26 O 4.849530 5.718777 7.074031 5.781409 2.497449 27 O 9.078050 9.276193 2.560272 2.551812 4.800872 28 O 7.341643 7.893782 5.084935 4.571283 2.482338 29 P 10.021096 10.199854 1.590037 1.597619 6.412255 30 P 6.081355 6.400508 6.159448 5.314326 1.603475 31 P 7.831451 8.414740 4.065289 3.243961 4.041570 32 H 6.815093 4.191403 12.365035 11.004703 8.782666 33 H 5.416238 5.183192 9.375677 8.568313 2.920250 34 H 3.988418 5.056187 7.496055 5.598817 4.516526 35 H 4.165315 4.258466 7.173937 5.461463 3.903491 36 H 2.551503 4.423838 9.568003 7.927009 4.487792 37 H 2.086680 2.875066 9.573886 7.493279 6.175319 38 H 3.321558 2.077745 9.099436 7.357636 5.380222 39 H 2.775780 2.629514 11.255247 9.774959 5.517498 40 H 9.586082 7.498629 11.926120 11.456574 8.302817 41 H 9.043585 7.341147 11.003944 10.677692 6.842449 42 H 0.969461 3.604252 11.355981 9.383297 6.855221 43 H 3.618309 0.986413 11.276536 9.559094 7.125856 44 H 11.105122 10.780829 0.973043 2.563046 7.183472 45 H 8.399715 8.505637 3.346417 0.988384 6.217590 46 H 7.191335 7.307020 7.218042 6.978724 0.973068 47 H 9.459211 10.342180 4.112144 3.851848 5.703286 21 22 23 24 25 21 O 0.000000 22 O 2.869397 0.000000 23 O 4.866993 6.150749 0.000000 24 O 2.649365 3.520033 3.539315 0.000000 25 O 7.006519 9.033346 3.876660 5.696857 0.000000 26 O 4.203138 6.337994 2.640282 3.174430 2.809391 27 O 2.555188 2.560730 3.781986 2.562129 7.105538 28 O 2.464425 4.531292 2.631292 2.631014 5.061335 29 P 3.270178 1.480491 5.146248 3.108282 8.389589 30 P 4.004902 5.914639 1.474264 3.238713 3.557013 31 P 1.588410 3.091512 3.444592 1.487170 6.021300 32 H 12.103333 13.076872 7.454461 10.052102 6.461848 33 H 7.458419 9.462735 3.655525 6.607841 2.491982 34 H 4.923803 6.537699 3.790673 3.063992 3.382225 35 H 5.459894 6.848433 2.477676 3.415946 2.748225 36 H 6.465847 8.622013 4.827104 5.263978 2.052809 37 H 7.537887 8.920345 5.217066 5.438900 3.308618 38 H 7.816323 9.080660 4.011000 5.704073 2.733196 39 H 9.070815 11.001165 5.555708 7.601268 2.073507 40 H 12.215849 13.185284 7.428626 10.824376 7.760354 41 H 10.964176 12.141750 6.332893 9.847026 6.796734 42 H 8.569487 10.407429 6.719444 6.965158 3.598448 43 H 10.064232 11.369876 6.051483 7.995242 3.966988 44 H 5.158191 3.428600 5.560511 4.741577 9.262782 45 H 3.838978 2.977129 4.457574 2.014404 7.224234 46 H 5.332202 7.330651 2.682418 5.252825 4.207926 47 H 0.987691 2.041635 5.545759 2.969162 7.872815 26 27 28 29 30 26 O 0.000000 27 O 4.607857 0.000000 28 O 2.513156 2.537997 0.000000 29 P 5.876245 1.656826 4.068695 0.000000 30 P 1.587826 3.730076 1.658530 5.222842 0.000000 31 P 3.307173 1.638099 1.599484 2.752844 2.883802 32 H 8.474037 10.952263 9.970931 11.899426 8.409138 33 H 3.860401 7.143083 5.097730 8.654561 3.566077 34 H 2.045441 5.331087 3.984194 6.142851 3.331696 35 H 2.084915 5.094191 3.823924 6.086891 2.645340 36 H 2.669491 7.179810 5.151493 8.275194 4.105445 37 H 4.077676 7.614637 6.328472 8.354800 5.218054 38 H 4.091178 7.236252 6.003266 8.184182 4.548647 39 H 4.869345 9.035286 7.090051 10.277366 5.519927 40 H 9.228938 10.714337 9.830952 11.892547 8.450939 41 H 8.081413 9.608961 8.535492 10.923501 7.200113 42 H 4.949386 9.165236 7.434459 10.039623 6.334857 43 H 6.143751 9.478596 8.160030 10.438515 6.606208 44 H 7.098405 2.830760 5.247717 2.165824 6.096035 45 H 4.983257 2.601030 4.103409 2.138090 4.715900 46 H 3.332448 4.973935 2.970905 6.615348 2.144094 47 H 5.067062 2.613885 3.307262 2.807064 4.845709 31 32 33 34 35 31 P 0.000000 32 H 10.641640 0.000000 33 H 6.449541 6.437461 0.000000 34 H 4.003212 8.377062 5.262631 0.000000 35 H 4.159118 6.920317 4.143689 1.780832 0.000000 36 H 5.780386 8.059845 4.345456 2.474969 3.073697 37 H 6.489752 6.756928 5.608172 2.629147 2.780126 38 H 6.480241 4.763468 4.158017 3.620313 2.364489 39 H 8.035185 5.307008 3.320178 5.059970 4.347052 40 H 10.830494 4.481781 6.198202 10.035075 8.318999 41 H 9.677339 5.264804 4.874977 9.169178 7.506040 42 H 7.817940 7.757901 6.043375 3.903250 4.485025 43 H 8.752834 3.217663 5.078744 5.693987 4.634874 44 H 4.375491 11.715285 9.111422 7.507797 6.973386 45 H 2.774365 10.467080 7.960562 4.641393 4.623236 46 H 4.519013 8.622891 2.851661 5.282942 4.416267 47 H 2.123901 12.749102 8.357559 5.562697 6.123791 36 37 38 39 40 36 H 0.000000 37 H 2.794645 0.000000 38 H 3.753537 2.416057 0.000000 39 H 3.433621 3.858070 3.047744 0.000000 40 H 9.776156 9.466444 7.080313 7.242811 0.000000 41 H 8.830719 8.963861 6.644412 6.586398 1.742003 42 H 2.487050 2.295198 4.053901 3.626941 10.508719 43 H 5.129502 3.723485 2.295607 2.836107 6.611350 44 H 9.567721 9.402122 8.726708 10.984464 11.211796 45 H 7.007349 6.560058 6.581391 8.965390 11.180533 46 H 5.291867 6.791144 5.680242 5.841606 7.679511 47 H 7.289696 8.150083 8.479725 9.922305 12.881368 41 42 43 44 45 41 H 0.000000 42 H 9.911773 0.000000 43 H 6.585106 4.547653 0.000000 44 H 10.375053 11.285429 10.830933 0.000000 45 H 10.389976 8.418306 8.810235 3.405315 0.000000 46 H 6.154222 7.571352 7.315639 7.101744 6.558490 47 H 11.676736 9.282580 10.756573 4.820471 3.676046 46 47 46 H 0.000000 47 H 6.199358 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.654597 -1.436046 -1.769318 2 6 0 3.001645 -0.655705 1.603099 3 6 0 -0.154594 2.042137 -0.135505 4 6 0 4.287006 -1.910295 0.474435 5 6 0 5.083571 -2.922750 -0.100609 6 6 0 4.270610 -0.684512 -0.197928 7 6 0 1.137146 2.744102 0.268252 8 6 0 2.000411 3.177408 -0.936923 9 6 0 2.890623 1.940270 -1.135723 10 6 0 3.152555 1.546259 0.336795 11 7 0 5.208563 -4.148663 0.459362 12 7 0 5.761594 -2.657557 -1.234605 13 7 0 4.940019 -0.393487 -1.328062 14 7 0 3.484161 -1.875631 1.599429 15 7 0 3.424289 0.119717 0.535959 16 8 0 2.838164 4.270249 -0.606581 17 8 0 4.021761 2.211124 -1.898093 18 8 0 -5.982148 -2.683486 -1.267417 19 8 0 -4.772643 -0.819698 -2.431651 20 8 0 -0.560935 -0.200885 2.794830 21 8 0 -4.975743 0.932346 1.353407 22 8 0 -6.657232 -0.253885 -0.646315 23 8 0 -0.614554 -0.939416 0.274446 24 8 0 -3.376899 1.018006 -0.757397 25 8 0 1.963202 1.852156 1.043077 26 8 0 -0.832214 1.572654 1.057528 27 8 0 -4.382182 -1.191423 0.062563 28 8 0 -2.711297 -0.016013 1.568546 29 15 0 -5.571784 -1.157577 -1.090160 30 15 0 -1.076281 0.021437 1.292790 31 15 0 -3.824507 0.295818 0.463163 32 1 0 6.219956 -1.270115 -2.683443 33 1 0 2.322863 -0.246877 2.337171 34 1 0 -0.843273 2.735920 -0.624887 35 1 0 0.034112 1.196280 -0.801153 36 1 0 0.896804 3.601020 0.907824 37 1 0 1.399148 3.387419 -1.832990 38 1 0 2.266082 1.146489 -1.580024 39 1 0 3.994074 2.129607 0.730011 40 1 0 5.680447 -4.868875 -0.067299 41 1 0 4.597354 -4.410932 1.217913 42 1 0 2.287436 5.065600 -0.543577 43 1 0 4.521570 1.362229 -1.948865 44 1 0 -5.289540 -3.218759 -1.692376 45 1 0 -4.168053 -0.055245 -2.267374 46 1 0 -0.320968 -1.133624 2.933667 47 1 0 -5.839477 0.815014 0.888939 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2025478 0.0587545 0.0527502 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4075.5418349634 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67187614 A.U. after 12 cycles Convg = 0.9053D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000927585 RMS 0.000149398 Step number 65 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+00 RLast= 2.78D-01 DXMaxT set to 5.66D-01 Eigenvalues --- 0.00066 0.00102 0.00248 0.00480 0.00526 Eigenvalues --- 0.00698 0.00741 0.00931 0.01257 0.01515 Eigenvalues --- 0.01727 0.01932 0.02117 0.02194 0.02253 Eigenvalues --- 0.02344 0.02403 0.02762 0.02860 0.03037 Eigenvalues --- 0.03141 0.03314 0.03415 0.03745 0.04160 Eigenvalues --- 0.04308 0.04622 0.05129 0.05304 0.05345 Eigenvalues --- 0.05449 0.05587 0.05696 0.05837 0.06060 Eigenvalues --- 0.06315 0.06514 0.06917 0.07397 0.07617 Eigenvalues --- 0.07955 0.09549 0.10444 0.12000 0.12974 Eigenvalues --- 0.13686 0.13804 0.14042 0.14697 0.14858 Eigenvalues --- 0.15342 0.15479 0.15703 0.15924 0.16000 Eigenvalues --- 0.16002 0.16008 0.16151 0.16207 0.16219 Eigenvalues --- 0.16542 0.16732 0.17256 0.17464 0.17966 Eigenvalues --- 0.18627 0.19240 0.19982 0.20622 0.20861 Eigenvalues --- 0.21637 0.22795 0.23496 0.23581 0.23779 Eigenvalues --- 0.24067 0.24592 0.24923 0.25083 0.25128 Eigenvalues --- 0.25800 0.26434 0.26943 0.28257 0.28786 Eigenvalues --- 0.29525 0.32815 0.33934 0.34109 0.34133 Eigenvalues --- 0.34266 0.34414 0.34599 0.36101 0.38861 Eigenvalues --- 0.38989 0.40073 0.41250 0.42656 0.43367 Eigenvalues --- 0.44038 0.44341 0.45183 0.45986 0.47832 Eigenvalues --- 0.50133 0.51126 0.51179 0.51675 0.52502 Eigenvalues --- 0.53513 0.53748 0.55348 0.56117 0.56861 Eigenvalues --- 0.61324 0.62242 0.64549 0.65954 0.68882 Eigenvalues --- 0.74745 0.77123 0.78032 0.78496 0.81211 Eigenvalues --- 0.90398 0.94713 0.97548 0.98638 0.98892 Eigenvalues --- 0.99408 1.00002 1.01261 1.01679 1.11713 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.400 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.13790 0.34221 -0.49931 0.01921 Cosine: 0.733 > 0.500 Length: 1.156 GDIIS step was calculated using 4 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.04040219 RMS(Int)= 0.00036227 Iteration 2 RMS(Cart)= 0.00093383 RMS(Int)= 0.00001882 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001882 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52790 0.00009 -0.00009 0.00013 0.00004 2.52794 R2 2.52988 0.00002 -0.00009 0.00004 -0.00005 2.52983 R3 2.05519 -0.00003 0.00003 -0.00006 -0.00003 2.05516 R4 2.47911 -0.00009 -0.00022 0.00005 -0.00017 2.47894 R5 2.61759 0.00003 -0.00001 -0.00014 -0.00015 2.61745 R6 2.04121 -0.00003 0.00002 -0.00018 -0.00016 2.04105 R7 2.88105 -0.00047 0.00017 -0.00132 -0.00116 2.87990 R8 2.74037 0.00004 0.00030 0.00113 0.00142 2.74179 R9 2.06587 0.00005 -0.00012 0.00021 0.00008 2.06595 R10 2.06506 -0.00023 0.00030 -0.00043 -0.00013 2.06493 R11 2.66596 -0.00010 0.00004 -0.00020 -0.00017 2.66579 R12 2.64216 0.00008 -0.00016 -0.00004 -0.00020 2.64196 R13 2.61259 -0.00001 0.00012 0.00003 0.00015 2.61275 R14 2.55781 -0.00005 0.00026 0.00032 0.00058 2.55839 R15 2.54657 0.00002 -0.00000 0.00007 0.00007 2.54664 R16 2.54237 0.00010 -0.00020 0.00006 -0.00015 2.54223 R17 2.60593 -0.00003 0.00006 -0.00008 -0.00002 2.60591 R18 2.91865 -0.00003 0.00046 0.00052 0.00097 2.91962 R19 2.72428 -0.00010 0.00023 -0.00041 -0.00020 2.72408 R20 2.07106 0.00008 -0.00007 0.00002 -0.00005 2.07101 R21 2.90460 0.00008 0.00035 -0.00024 0.00012 2.90472 R22 2.67598 -0.00011 0.00040 -0.00052 -0.00012 2.67586 R23 2.07746 0.00002 -0.00004 0.00004 -0.00000 2.07746 R24 2.92277 -0.00002 -0.00051 0.00064 0.00014 2.92290 R25 2.62804 -0.00029 -0.00003 0.00001 -0.00001 2.62803 R26 2.08517 0.00021 0.00005 0.00048 0.00053 2.08570 R27 2.76993 -0.00017 -0.00063 0.00033 -0.00030 2.76964 R28 2.67713 0.00026 -0.00009 -0.00055 -0.00065 2.67648 R29 2.07274 0.00003 0.00011 0.00008 0.00019 2.07292 R30 1.90736 -0.00011 0.00010 0.00001 0.00010 1.90746 R31 1.90643 -0.00006 0.00007 0.00004 0.00011 1.90654 R32 1.83202 0.00003 -0.00003 0.00005 0.00002 1.83203 R33 1.86405 -0.00019 0.00040 -0.00012 0.00028 1.86433 R34 3.00473 -0.00071 0.00056 -0.00033 0.00023 3.00497 R35 1.83879 -0.00016 0.00010 -0.00017 -0.00007 1.83872 R36 3.01906 -0.00002 -0.00055 -0.00023 -0.00078 3.01828 R37 1.86777 -0.00046 -0.00002 -0.00020 -0.00022 1.86756 R38 3.03013 -0.00026 0.00046 -0.00019 0.00027 3.03040 R39 1.83883 -0.00026 0.00027 -0.00015 0.00012 1.83895 R40 3.00166 -0.00020 0.00074 0.00057 0.00130 3.00297 R41 1.86647 0.00016 -0.00059 -0.00022 -0.00082 1.86565 R42 2.79772 0.00006 -0.00025 -0.00017 -0.00042 2.79730 R43 2.78596 -0.00031 0.00017 -0.00014 0.00004 2.78599 R44 2.81034 -0.00025 -0.00017 -0.00009 -0.00026 2.81008 R45 3.00056 0.00003 0.00019 0.00108 0.00127 3.00183 R46 3.13095 -0.00024 0.00132 0.00105 0.00237 3.13332 R47 3.09556 0.00052 -0.00145 -0.00241 -0.00387 3.09169 R48 3.13417 0.00093 -0.00099 -0.00085 -0.00184 3.13233 R49 3.02259 0.00021 0.00002 0.00041 0.00042 3.02301 A1 2.24216 -0.00002 -0.00003 -0.00004 -0.00006 2.24210 A2 2.01941 -0.00001 0.00010 -0.00002 0.00008 2.01949 A3 2.02161 0.00003 -0.00008 0.00006 -0.00002 2.02159 A4 1.98907 0.00002 0.00010 -0.00015 -0.00005 1.98902 A5 2.19566 0.00002 0.00017 0.00016 0.00033 2.19599 A6 2.09835 -0.00003 -0.00027 -0.00001 -0.00028 2.09807 A7 1.90403 -0.00010 0.00288 -0.00034 0.00254 1.90657 A8 1.93917 -0.00007 -0.00153 -0.00168 -0.00321 1.93596 A9 1.95131 0.00013 -0.00017 0.00110 0.00092 1.95223 A10 1.85395 0.00008 -0.00169 0.00164 -0.00005 1.85390 A11 1.90840 -0.00007 -0.00009 -0.00170 -0.00179 1.90661 A12 1.90427 0.00002 0.00055 0.00098 0.00153 1.90581 A13 2.02616 0.00001 -0.00000 -0.00010 -0.00011 2.02605 A14 2.31524 -0.00006 0.00002 0.00011 0.00012 2.31537 A15 1.94177 0.00004 -0.00002 -0.00001 -0.00003 1.94174 A16 2.13354 -0.00003 -0.00003 -0.00006 -0.00009 2.13344 A17 2.07815 -0.00002 0.00007 -0.00013 -0.00006 2.07808 A18 2.07135 0.00005 -0.00003 0.00019 0.00015 2.07150 A19 2.19909 0.00003 -0.00010 0.00042 0.00032 2.19941 A20 1.83648 -0.00008 0.00004 -0.00008 -0.00004 1.83644 A21 2.24754 0.00005 0.00006 -0.00037 -0.00031 2.24723 A22 1.97806 0.00002 0.00004 0.00097 0.00105 1.97910 A23 1.92086 -0.00006 -0.00102 0.00015 -0.00085 1.92001 A24 1.90577 0.00003 0.00051 -0.00056 -0.00006 1.90571 A25 1.84699 0.00007 0.00076 0.00092 0.00161 1.84860 A26 1.93754 -0.00010 -0.00052 -0.00139 -0.00190 1.93564 A27 1.87106 0.00003 0.00021 -0.00009 0.00015 1.87120 A28 1.77096 0.00004 0.00044 0.00095 0.00132 1.77229 A29 1.94459 0.00003 -0.00042 -0.00010 -0.00051 1.94408 A30 1.96484 0.00004 -0.00085 -0.00058 -0.00140 1.96343 A31 1.88461 -0.00010 0.00108 -0.00018 0.00092 1.88553 A32 1.94454 -0.00001 -0.00006 -0.00030 -0.00033 1.94420 A33 1.94581 0.00001 -0.00006 0.00026 0.00018 1.94599 A34 1.75177 -0.00001 -0.00041 0.00196 0.00150 1.75327 A35 1.96624 0.00003 -0.00036 -0.00037 -0.00070 1.96554 A36 1.87893 0.00009 -0.00023 0.00100 0.00078 1.87971 A37 2.01948 -0.00002 0.00054 -0.00138 -0.00081 2.01868 A38 1.87124 -0.00001 -0.00064 0.00065 0.00001 1.87126 A39 1.96031 -0.00006 0.00090 -0.00136 -0.00048 1.95983 A40 1.99181 -0.00017 0.00153 -0.00171 -0.00016 1.99165 A41 1.85195 -0.00001 -0.00095 0.00188 0.00087 1.85282 A42 1.91320 0.00005 -0.00033 -0.00060 -0.00092 1.91228 A43 1.87344 0.00015 -0.00073 0.00137 0.00067 1.87411 A44 1.90357 0.00002 0.00003 -0.00038 -0.00036 1.90320 A45 1.92895 -0.00005 0.00042 -0.00046 -0.00003 1.92892 A46 2.06414 0.00001 -0.00069 -0.00080 -0.00156 2.06259 A47 2.08355 -0.00000 -0.00080 -0.00085 -0.00173 2.08183 A48 2.08298 0.00000 -0.00061 -0.00079 -0.00147 2.08151 A49 2.06670 0.00006 -0.00012 0.00020 0.00008 2.06678 A50 1.95411 -0.00006 0.00018 -0.00035 -0.00017 1.95394 A51 1.81232 -0.00002 -0.00002 0.00006 0.00004 1.81236 A52 1.84500 0.00004 -0.00007 0.00020 0.00012 1.84513 A53 2.20549 -0.00007 -0.00003 0.00200 0.00197 2.20746 A54 2.22566 0.00004 -0.00006 -0.00180 -0.00186 2.22379 A55 1.88833 0.00002 -0.00008 -0.00005 -0.00012 1.88821 A56 1.84703 -0.00033 0.00081 -0.00043 0.00038 1.84741 A57 1.97458 -0.00017 0.00024 -0.00094 -0.00070 1.97387 A58 1.90709 -0.00002 -0.00140 0.00019 -0.00121 1.90588 A59 1.92390 0.00022 0.00106 0.00275 0.00381 1.92772 A60 1.89932 -0.00006 -0.00032 0.00052 0.00020 1.89952 A61 1.92485 -0.00004 -0.00009 0.00039 0.00012 1.92497 A62 2.10599 -0.00016 -0.00135 -0.00207 -0.00342 2.10257 A63 1.97799 -0.00010 0.00035 0.00100 0.00135 1.97934 A64 2.17342 0.00055 -0.00163 0.00139 -0.00024 2.17318 A65 1.81156 -0.00003 0.00047 -0.00021 0.00025 1.81182 A66 2.01527 -0.00018 -0.00001 0.00026 0.00025 2.01552 A67 1.81652 0.00008 -0.00035 -0.00035 -0.00070 1.81582 A68 2.08217 0.00005 0.00061 -0.00027 0.00033 2.08250 A69 1.80223 -0.00000 -0.00073 0.00012 -0.00061 1.80162 A70 1.90742 0.00011 -0.00017 0.00042 0.00025 1.90767 A71 2.04432 0.00018 0.00106 0.00365 0.00471 2.04904 A72 1.79758 -0.00031 -0.00059 -0.00326 -0.00384 1.79374 A73 1.72942 0.00006 0.00063 -0.00097 -0.00034 1.72908 A74 2.07857 0.00006 0.00064 -0.00116 -0.00052 2.07805 A75 1.99202 -0.00022 -0.00084 -0.00134 -0.00218 1.98985 A76 1.77034 0.00024 -0.00113 0.00298 0.00184 1.77218 A77 2.07548 -0.00026 0.00019 -0.00034 -0.00016 2.07532 A78 1.82776 0.00017 0.00094 0.00115 0.00209 1.82985 A79 1.76728 0.00030 -0.00139 -0.00187 -0.00326 1.76402 A80 1.92053 -0.00011 0.00025 -0.00013 0.00012 1.92065 A81 2.04024 0.00014 -0.00037 -0.00026 -0.00064 2.03960 A82 1.80179 -0.00023 0.00053 0.00184 0.00237 1.80416 D1 -0.00364 0.00001 0.00002 0.00003 0.00005 -0.00359 D2 3.14145 -0.00001 0.00033 0.00062 0.00095 -3.14079 D3 0.00084 -0.00001 0.00001 0.00009 0.00010 0.00094 D4 3.13893 0.00002 -0.00030 -0.00050 -0.00080 3.13813 D5 0.01288 -0.00001 -0.00115 -0.00122 -0.00237 0.01051 D6 3.13895 -0.00004 -0.00137 -0.00102 -0.00239 3.13656 D7 -0.01740 -0.00001 0.00154 0.00127 0.00281 -0.01459 D8 -3.03907 -0.00013 0.00300 -0.00198 0.00102 -3.03805 D9 3.13877 0.00002 0.00173 0.00109 0.00282 3.14159 D10 0.11710 -0.00010 0.00319 -0.00216 0.00103 0.11813 D11 3.05444 0.00004 -0.00288 0.01010 0.00720 3.06164 D12 0.99021 -0.00002 -0.00317 0.00820 0.00507 0.99527 D13 -1.05913 -0.00005 -0.00314 0.00855 0.00542 -1.05371 D14 -1.19061 0.00004 -0.00408 0.01091 0.00681 -1.18380 D15 3.02834 -0.00002 -0.00436 0.00902 0.00468 3.03302 D16 0.97900 -0.00005 -0.00433 0.00937 0.00503 0.98403 D17 0.94150 0.00011 -0.00459 0.01175 0.00714 0.94864 D18 -1.12273 0.00005 -0.00488 0.00986 0.00501 -1.11773 D19 3.11111 0.00003 -0.00484 0.01021 0.00536 3.11647 D20 -2.04890 -0.00013 0.03287 -0.02851 0.00436 -2.04454 D21 2.14269 -0.00005 0.03409 -0.02726 0.00683 2.14952 D22 0.09001 -0.00008 0.03442 -0.02845 0.00597 0.09599 D23 3.12062 -0.00001 -0.00015 -0.00128 -0.00142 3.11920 D24 -0.00212 0.00000 -0.00027 -0.00087 -0.00115 -0.00326 D25 -0.02861 -0.00006 -0.00020 -0.00296 -0.00316 -0.03177 D26 3.13184 -0.00005 -0.00033 -0.00256 -0.00289 3.12895 D27 -0.00074 0.00000 0.00033 0.00107 0.00140 0.00066 D28 3.12888 -0.00006 0.00052 -0.00130 -0.00078 3.12810 D29 -3.13631 0.00004 0.00037 0.00240 0.00278 -3.13353 D30 -0.00669 -0.00002 0.00056 0.00003 0.00059 -0.00610 D31 -3.13772 0.00006 0.00039 0.00233 0.00272 -3.13500 D32 -0.00349 0.00001 0.00034 0.00071 0.00104 -0.00244 D33 2.98742 0.00001 -0.00304 -0.00354 -0.00657 2.98085 D34 0.19025 -0.00003 0.00409 0.00433 0.00840 0.19865 D35 -0.17296 -0.00000 -0.00291 -0.00395 -0.00685 -0.17980 D36 -2.97013 -0.00004 0.00422 0.00392 0.00813 -2.96200 D37 0.00407 -0.00001 0.00012 0.00039 0.00051 0.00458 D38 -3.11935 0.00000 -0.00000 0.00078 0.00078 -3.11857 D39 0.00141 -0.00000 -0.00019 -0.00067 -0.00087 0.00054 D40 -3.12537 0.00008 -0.00043 0.00226 0.00184 -3.12354 D41 0.01357 0.00001 -0.00118 -0.00072 -0.00190 0.01168 D42 3.03340 0.00013 -0.00266 0.00293 0.00026 3.03367 D43 -3.14044 -0.00005 -0.00099 -0.00318 -0.00416 3.13858 D44 -0.12061 0.00006 -0.00247 0.00047 -0.00200 -0.12261 D45 -1.57870 -0.00006 -0.00584 -0.00351 -0.00935 -1.58806 D46 2.70253 0.00002 -0.00714 -0.00376 -0.01090 2.69163 D47 0.50168 -0.00004 -0.00605 -0.00357 -0.00962 0.49206 D48 0.52784 -0.00008 -0.00657 -0.00214 -0.00871 0.51913 D49 -1.47411 0.00001 -0.00787 -0.00239 -0.01025 -1.48436 D50 2.60822 -0.00005 -0.00678 -0.00220 -0.00898 2.59925 D51 2.55223 -0.00005 -0.00615 -0.00242 -0.00859 2.54365 D52 0.55028 0.00004 -0.00746 -0.00267 -0.01013 0.54015 D53 -1.65057 -0.00002 -0.00636 -0.00248 -0.00885 -1.65943 D54 1.99290 0.00010 0.01076 -0.00177 0.00899 2.00189 D55 -0.15043 0.00007 0.01083 -0.00360 0.00722 -0.14321 D56 -2.21951 0.00013 0.01094 -0.00242 0.00853 -2.21098 D57 -0.67020 0.00006 0.00035 0.00665 0.00703 -0.66318 D58 -2.82846 0.00008 0.00014 0.00726 0.00741 -2.82105 D59 1.28387 0.00008 -0.00060 0.00851 0.00792 1.29180 D60 1.37585 0.00007 0.00051 0.00691 0.00744 1.38328 D61 -0.78240 0.00008 0.00030 0.00751 0.00782 -0.77459 D62 -2.95326 0.00009 -0.00043 0.00877 0.00833 -2.94493 D63 -2.76501 0.00000 0.00113 0.00692 0.00807 -2.75694 D64 1.35992 0.00001 0.00091 0.00753 0.00845 1.36837 D65 -0.81093 0.00002 0.00018 0.00879 0.00896 -0.80197 D66 -1.28177 0.00002 -0.00645 0.00134 -0.00514 -1.28691 D67 3.07108 0.00002 -0.00735 0.00037 -0.00695 3.06413 D68 0.92953 0.00010 -0.00796 0.00070 -0.00727 0.92226 D69 2.66949 0.00005 0.00540 -0.00675 -0.00136 2.66814 D70 0.61028 -0.00004 0.00605 -0.00871 -0.00267 0.60761 D71 -1.47295 -0.00000 0.00627 -0.00892 -0.00264 -1.47559 D72 -1.49285 0.00007 0.00496 -0.00657 -0.00161 -1.49446 D73 2.73112 -0.00002 0.00562 -0.00853 -0.00293 2.72819 D74 0.64789 0.00002 0.00584 -0.00874 -0.00290 0.64500 D75 0.70948 -0.00004 0.00603 -0.00886 -0.00283 0.70665 D76 -1.34974 -0.00013 0.00668 -0.01082 -0.00414 -1.35388 D77 2.85022 -0.00009 0.00690 -0.01103 -0.00411 2.84611 D78 3.12568 -0.00003 -0.00376 -0.00396 -0.00774 3.11794 D79 1.12426 -0.00003 -0.00334 -0.00531 -0.00864 1.11563 D80 -1.03211 0.00006 -0.00366 -0.00394 -0.00760 -1.03971 D81 -2.48491 -0.00005 0.00015 0.01303 0.01321 -2.47170 D82 0.80240 -0.00019 0.00193 0.00887 0.01082 0.81322 D83 -0.43803 -0.00005 -0.00061 0.01528 0.01464 -0.42339 D84 2.84928 -0.00019 0.00117 0.01111 0.01225 2.86153 D85 1.65228 -0.00001 -0.00051 0.01530 0.01480 1.66707 D86 -1.34360 -0.00015 0.00127 0.01114 0.01241 -1.33119 D87 -0.29373 -0.00003 -0.01069 0.00789 -0.00278 -0.29651 D88 -2.43000 0.00008 -0.01157 0.00813 -0.00344 -2.43344 D89 1.77915 -0.00001 -0.01142 0.00803 -0.00339 1.77576 D90 0.66980 -0.00021 0.00476 -0.01093 -0.00617 0.66363 D91 2.98167 -0.00031 0.00597 -0.01129 -0.00531 2.97636 D92 -1.21102 -0.00022 0.00551 -0.01086 -0.00535 -1.21637 D93 -2.72935 -0.00024 0.00150 0.00443 0.00593 -2.72343 D94 1.28137 -0.00000 0.00060 0.00448 0.00508 1.28645 D95 -0.83788 -0.00017 0.00103 0.00401 0.00504 -0.83284 D96 -0.42398 -0.00014 -0.03798 -0.01501 -0.05299 -0.47697 D97 -2.74111 -0.00007 -0.03916 -0.01332 -0.05248 -2.79359 D98 1.72589 -0.00026 -0.03801 -0.01545 -0.05346 1.67243 D99 1.30070 -0.00008 -0.00201 -0.00044 -0.00244 1.29826 D100 -0.85233 0.00009 -0.00323 -0.00100 -0.00424 -0.85657 D101 -2.72119 0.00019 -0.00361 -0.00268 -0.00628 -2.72747 D102 2.28768 -0.00003 -0.01512 0.00621 -0.00891 2.27876 D103 -0.00926 -0.00003 -0.01656 0.00513 -0.01143 -0.02069 D104 -2.21103 0.00002 -0.01493 0.00518 -0.00975 -2.22078 D105 -3.10558 -0.00011 0.00050 -0.00269 -0.00219 -3.10777 D106 1.28986 -0.00010 0.00036 -0.00238 -0.00202 1.28784 D107 -0.94350 -0.00021 0.00019 -0.00237 -0.00218 -0.94568 D108 1.29798 -0.00045 0.00168 -0.00244 -0.00076 1.29722 D109 -0.95179 -0.00018 0.00067 -0.00273 -0.00206 -0.95386 D110 3.14130 -0.00015 0.00065 -0.00347 -0.00282 3.13848 D111 3.03116 -0.00007 0.01341 0.03877 0.05218 3.08334 D112 -1.06528 0.00007 0.01468 0.04185 0.05653 -1.00874 D113 1.19251 0.00019 0.01412 0.04176 0.05588 1.24838 D114 -2.58956 -0.00008 -0.00798 -0.03767 -0.04566 -2.63522 D115 -0.30618 -0.00007 -0.00919 -0.03988 -0.04906 -0.35524 D116 1.80446 -0.00029 -0.00871 -0.03884 -0.04755 1.75691 Item Value Threshold Converged? Maximum Force 0.000928 0.002500 YES RMS Force 0.000149 0.001667 YES Maximum Displacement 0.158565 0.010000 NO RMS Displacement 0.040542 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361128 0.000000 3 C 6.987747 4.497967 0.000000 4 C 2.670161 2.121358 5.988644 0.000000 5 C 2.306825 3.517976 7.233442 1.410677 0.000000 6 C 2.224532 2.203396 5.213222 1.398066 2.383052 7 C 6.489082 4.098988 1.523976 5.627056 6.919844 8 C 5.946465 4.704382 2.565011 5.754427 6.887076 9 C 4.411970 3.772365 3.215202 4.400979 5.434543 10 C 4.423707 2.545645 3.380542 3.639864 4.886760 11 N 3.539400 4.287249 8.227086 2.420829 1.353842 12 N 1.337727 4.435789 7.655961 2.377647 1.347625 13 N 1.338729 3.523761 5.791944 2.444650 2.815084 14 N 4.031489 1.311801 5.623825 1.382606 2.558324 15 N 3.564678 1.385092 4.124019 2.206457 3.523262 16 O 6.467490 5.410611 3.758472 6.444622 7.555575 17 O 3.997583 4.638038 4.544667 4.762308 5.541277 18 O 11.663397 9.542476 7.606141 10.347062 11.029864 19 O 10.460606 8.702680 5.936571 9.528907 10.295924 20 O 7.834237 3.785175 3.705273 5.660455 6.929724 21 O 11.376283 8.152797 5.219304 9.754378 10.896794 22 O 12.429695 9.893045 6.973967 11.098642 12.022413 23 O 6.663325 3.862993 3.040723 5.033850 6.087495 24 O 9.464844 7.015419 3.496927 8.322002 9.384249 25 O 5.688537 2.770935 2.429779 4.459595 5.818751 26 O 7.720093 4.474839 1.450895 6.242280 7.547452 27 O 10.198490 7.499855 5.343774 8.665135 9.585348 28 O 9.159459 5.747744 3.703054 7.357070 8.518658 29 P 11.239332 8.939053 6.401100 9.958780 10.793314 30 P 7.574749 4.146720 2.639264 5.784876 7.001002 31 P 9.926954 6.979975 4.147107 8.417108 9.503172 32 H 1.087545 5.395180 7.647073 3.757439 3.270217 33 H 5.419848 1.080075 4.165870 3.177210 4.552386 34 H 7.826239 5.586178 1.093255 7.018439 8.225783 35 H 6.313267 4.235362 1.092713 5.431801 6.572920 36 H 7.427542 4.799405 2.149767 6.486162 7.818337 37 H 6.437654 5.534783 2.663166 6.457613 7.508841 38 H 4.272305 3.723669 2.974474 4.200551 5.166998 39 H 4.649322 3.089401 4.239804 4.055737 5.229663 40 H 3.831193 5.263853 9.059938 3.314088 2.035272 41 H 4.345640 4.097663 8.135767 2.626439 2.046171 42 H 7.422346 6.163639 3.903251 7.334262 8.479343 43 H 3.023228 4.355458 5.073557 4.076115 4.698005 44 H 11.021998 9.161247 7.520398 9.790714 10.382380 45 H 9.946527 8.133108 5.049922 9.055969 9.902107 46 H 7.681533 3.654483 4.431920 5.346013 6.521956 47 H 12.048613 8.995441 5.962544 10.507864 11.599474 6 7 8 9 10 6 C 0.000000 7 C 4.672208 0.000000 8 C 4.542293 1.544997 0.000000 9 C 3.111912 2.387523 1.537110 0.000000 10 C 2.550602 2.345241 2.370218 1.546734 0.000000 11 N 3.648606 8.012003 8.119618 6.707796 6.055276 12 N 2.681213 7.273333 6.950309 5.423027 5.189275 13 N 1.345288 5.187368 4.644589 3.115345 3.116703 14 N 2.295116 5.350388 5.844340 4.730175 3.662747 15 N 1.378988 3.492687 3.681257 2.528386 1.465629 16 O 5.177500 2.446977 1.416007 2.390683 2.907418 17 O 3.367083 3.646603 2.437392 1.390692 2.487859 18 O 10.434918 9.091736 9.920834 9.993443 10.155989 19 O 9.295485 7.446479 8.045841 8.267874 8.722870 20 O 5.720516 4.225841 5.640852 5.652880 4.779805 21 O 9.552826 6.529990 7.738398 8.364460 8.261049 22 O 10.946240 8.464935 9.384249 9.852971 10.049241 23 O 4.950233 4.076510 5.026114 4.763931 4.522944 24 O 7.895660 5.002757 5.859008 6.401207 6.688198 25 O 3.647747 1.441523 2.384651 2.370170 1.416334 26 O 5.743294 2.425848 3.821070 4.348766 4.058370 27 O 8.647440 6.792941 7.812641 8.010307 8.004946 28 O 7.259544 4.914273 6.224372 6.534959 6.198765 29 P 9.869400 7.913464 8.764351 9.028766 9.241907 30 P 5.622293 3.654012 4.940531 5.042490 4.601859 31 P 8.204933 5.576641 6.687580 7.130792 7.114767 32 H 3.212374 7.123931 6.377495 4.880558 5.141543 33 H 3.226619 3.818808 4.744675 4.138325 2.813336 34 H 6.179340 2.169712 2.889713 3.854987 4.278494 35 H 4.694057 2.180897 2.799271 2.984862 3.343555 36 H 5.565144 1.095931 2.190063 3.301343 3.100997 37 H 5.245070 2.212540 1.099343 2.191828 3.342272 38 H 3.050150 2.698302 2.147656 1.103704 2.149660 39 H 2.969658 2.956765 2.804546 2.175329 1.096943 40 H 4.416444 8.875409 8.889881 7.434283 6.905243 41 H 3.998701 8.006127 8.303164 6.982307 6.191791 42 H 6.096853 2.717204 1.949836 3.237967 3.738441 43 H 2.702732 4.275735 3.267198 1.912254 2.666406 44 H 9.919829 8.975402 9.722222 9.657247 9.848652 45 H 8.711504 6.557481 7.140167 7.455631 7.949893 46 H 5.638440 4.943946 6.266106 6.065677 5.134756 47 H 10.308840 7.332272 8.455651 9.085398 9.083351 11 12 13 14 15 11 N 0.000000 12 N 2.323928 0.000000 13 N 4.167885 2.410299 0.000000 14 N 3.072660 3.718882 3.589760 0.000000 15 N 4.626939 4.038377 2.456442 2.261674 0.000000 16 O 8.815471 7.546006 5.165506 6.569649 4.351453 17 O 6.885078 5.211755 2.819999 5.404990 3.264239 18 O 11.294099 11.667650 11.117588 9.802234 9.912805 19 O 10.844591 10.732468 9.785439 9.178955 8.743996 20 O 7.399562 7.917622 6.896008 4.551525 4.597833 21 O 11.433204 11.650326 10.406099 8.928127 8.513770 22 O 12.486673 12.651336 11.637516 10.465751 10.157978 23 O 6.691198 6.824038 5.851044 4.421246 4.201232 24 O 10.111615 9.901697 8.508900 7.818814 7.015837 25 O 6.848507 6.321983 4.419619 4.064662 2.322520 26 O 8.368775 8.193687 6.575557 5.565383 4.542990 27 O 9.992541 10.309801 9.453245 7.977670 7.897681 28 O 9.034502 9.348106 8.224638 6.477934 6.235948 29 P 11.222515 11.400828 10.538047 9.400000 9.203089 30 P 7.620449 7.804835 6.607998 4.961009 4.578414 31 P 10.073246 10.199974 9.008346 7.701975 7.267630 32 H 4.380666 2.057781 2.059996 5.118055 4.484315 33 H 5.203826 5.512866 4.505714 2.132092 2.142560 34 H 9.244254 8.567885 6.630429 6.705607 5.142326 35 H 7.560790 6.944211 5.213762 5.203956 3.806997 36 H 8.882036 8.211887 6.106389 6.097719 4.317405 37 H 8.747862 7.480971 5.209924 6.613659 4.513264 38 H 6.391843 5.182142 3.104844 4.547042 2.620563 39 H 6.396961 5.459656 3.379250 4.132948 2.097763 40 H 1.009387 2.501390 4.707504 4.068923 5.507174 41 H 1.008899 3.231129 4.767709 2.794647 4.728519 42 H 9.723777 8.497486 6.119521 7.372292 5.196553 43 H 6.051171 4.265241 1.907243 4.911094 2.984037 44 H 10.617137 10.982874 10.559947 9.327743 9.509473 45 H 10.548977 10.312475 9.182753 8.719332 8.090095 46 H 6.836180 7.603176 6.875921 4.155223 4.669953 47 H 12.118864 12.319334 11.114273 9.726997 9.324689 16 17 18 19 20 16 O 0.000000 17 O 2.700310 0.000000 18 O 11.267453 11.146177 0.000000 19 O 9.381799 9.343701 2.508418 0.000000 20 O 6.558789 6.989807 7.165836 6.717096 0.000000 21 O 8.785564 9.705791 4.581231 4.175480 4.797365 22 O 10.593956 11.079393 2.597131 2.656631 6.991475 23 O 6.314078 6.030150 5.771910 4.901370 2.630812 24 O 7.079472 7.637991 4.554819 2.850468 4.705322 25 O 3.062669 3.607322 9.407181 8.041864 3.685019 26 O 4.849504 5.730439 7.083883 5.807193 2.494262 27 O 9.093199 9.281609 2.560666 2.551867 4.767239 28 O 7.343761 7.909747 5.086093 4.573440 2.481335 29 P 10.064053 10.221352 1.590159 1.597207 6.385449 30 P 6.081631 6.413316 6.124476 5.296024 1.603618 31 P 7.872744 8.451628 4.064498 3.242761 4.043118 32 H 6.811320 4.190932 12.329537 11.012577 8.807983 33 H 5.427368 5.181984 9.260047 8.497973 2.901946 34 H 3.977645 5.059212 7.553611 5.671554 4.512949 35 H 4.168722 4.275774 7.167128 5.474879 3.893998 36 H 2.546667 4.418311 9.595411 7.980083 4.476166 37 H 2.086749 2.878000 9.598775 7.542447 6.165183 38 H 3.322071 2.077635 9.084993 7.372548 5.390344 39 H 2.786007 2.626952 11.218830 9.780279 5.508995 40 H 9.588395 7.496281 11.800099 11.386592 8.333455 41 H 9.048459 7.338589 10.856485 10.589238 6.868862 42 H 0.969471 3.600082 11.386440 9.438906 6.847874 43 H 3.614602 0.986560 11.257246 9.578043 7.130807 44 H 11.102289 10.754585 0.973008 2.560576 7.127842 45 H 8.454279 8.545478 3.344807 0.988269 6.202385 46 H 7.217696 7.349266 7.114568 6.919749 0.973129 47 H 9.532914 10.397719 4.119939 3.852014 5.714139 21 22 23 24 25 21 O 0.000000 22 O 2.874166 0.000000 23 O 4.847370 6.100635 0.000000 24 O 2.649722 3.525795 3.516660 0.000000 25 O 7.056013 9.067040 3.875383 5.743765 0.000000 26 O 4.250799 6.383872 2.640482 3.221290 2.813867 27 O 2.556154 2.561827 3.721119 2.560408 7.091378 28 O 2.461830 4.533827 2.628624 2.630571 5.061637 29 P 3.272892 1.480267 5.083195 3.110017 8.392687 30 P 4.013924 5.907546 1.474283 3.246044 3.555527 31 P 1.589101 3.094519 3.415991 1.487031 6.047243 32 H 12.155540 13.098872 7.508376 10.110332 6.462735 33 H 7.461173 9.419045 3.629097 6.603807 2.489593 34 H 4.993075 6.631072 3.787775 3.143228 3.379968 35 H 5.488865 6.876830 2.469808 3.451950 2.745224 36 H 6.543845 8.708181 4.824054 5.336853 2.052807 37 H 7.594266 8.993084 5.210668 5.497546 3.307470 38 H 7.866454 9.117601 4.031193 5.756719 2.736152 39 H 9.120396 11.034095 5.563542 7.650833 2.073267 40 H 12.231003 13.130207 7.470010 10.840593 7.760891 41 H 10.968126 12.070547 6.360839 9.850045 6.797144 42 H 8.640191 10.496350 6.717528 7.030160 3.609025 43 H 10.115525 11.408639 6.078082 8.051608 3.964283 44 H 5.161946 3.428001 5.477443 4.739298 9.216691 45 H 3.835843 2.977884 4.405153 2.011956 7.242774 46 H 5.301701 7.266423 2.701762 5.241825 4.232037 47 H 0.987259 2.048313 5.516841 2.968508 7.921831 26 27 28 29 30 26 O 0.000000 27 O 4.618674 0.000000 28 O 2.514796 2.538931 0.000000 29 P 5.903033 1.658080 4.071171 0.000000 30 P 1.588499 3.703205 1.657558 5.202651 0.000000 31 P 3.341265 1.636053 1.599707 2.753408 2.882954 32 H 8.506447 10.956226 10.015892 11.901306 8.449290 33 H 3.852053 7.064267 5.075190 8.580218 3.544663 34 H 2.046085 5.377432 3.995211 6.215452 3.333354 35 H 2.084231 5.092202 3.825139 6.098063 2.640585 36 H 2.669516 7.203314 5.153896 8.327977 4.102953 37 H 4.076505 7.634389 6.331019 8.400755 5.214432 38 H 4.112899 7.240430 6.027446 8.197732 4.568661 39 H 4.874096 9.018864 7.092502 10.277852 5.522535 40 H 9.256701 10.663999 9.866390 11.818279 8.484567 41 H 8.103155 9.538968 8.559197 10.830372 7.224555 42 H 4.946885 9.187940 7.434137 10.094072 6.332740 43 H 6.159819 9.480367 8.181612 10.451888 6.624623 44 H 7.098411 2.832892 5.251089 2.165447 6.056454 45 H 5.013094 2.597377 4.102238 2.136794 4.702792 46 H 3.339665 4.894686 2.945331 6.539527 2.146866 47 H 5.115840 2.617789 3.306047 2.812101 4.850331 31 32 33 34 35 31 P 0.000000 32 H 10.684133 0.000000 33 H 6.427449 6.437098 0.000000 34 H 4.060155 8.399438 5.247431 0.000000 35 H 4.178309 6.956421 4.117594 1.781784 0.000000 36 H 5.831081 8.058750 4.344531 2.473359 3.073618 37 H 6.527845 6.764171 5.595857 2.621721 2.780462 38 H 6.516373 4.772814 4.146304 3.632422 2.386933 39 H 8.061455 5.294617 3.331777 5.057192 4.351779 40 H 10.836407 4.481381 6.197421 10.049114 8.335031 41 H 9.669418 5.264027 4.874516 9.177076 7.511647 42 H 7.862277 7.753594 6.057117 3.888495 4.484649 43 H 8.789149 3.217581 5.075006 5.701902 4.657130 44 H 4.374885 11.664657 8.979120 7.552341 6.956080 45 H 2.770424 10.494197 7.909988 4.717570 4.644236 46 H 4.484639 8.694906 2.870872 5.293074 4.429242 47 H 2.124354 12.794767 8.350386 5.642210 6.153880 36 37 38 39 40 36 H 0.000000 37 H 2.796023 0.000000 38 H 3.758942 2.413778 0.000000 39 H 3.426890 3.860573 3.047232 0.000000 40 H 9.777516 9.462987 7.078568 7.238134 0.000000 41 H 8.832555 8.957127 6.639240 6.585412 1.741351 42 H 2.487659 2.292812 4.053627 3.639375 10.511862 43 H 5.123517 3.727598 2.298497 2.826719 6.608064 44 H 9.576973 9.410446 8.696282 10.928978 11.070411 45 H 7.067578 6.616466 6.609659 8.986617 11.138898 46 H 5.302923 6.808925 5.725790 5.874410 7.750029 47 H 7.375927 8.215032 8.528367 9.971722 12.878226 41 42 43 44 45 41 H 0.000000 42 H 9.918126 0.000000 43 H 6.581023 4.543404 0.000000 44 H 10.211237 11.296254 10.794614 0.000000 45 H 10.330784 8.480227 8.844540 3.401131 0.000000 46 H 6.217722 7.593568 7.364087 6.997615 6.514911 47 H 11.661169 9.364509 10.807278 4.827834 3.672946 46 47 46 H 0.000000 47 H 6.159055 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.670023 -1.481291 -1.724809 2 6 0 2.965389 -0.664374 1.597395 3 6 0 -0.134056 2.081199 -0.159583 4 6 0 4.259912 -1.934514 0.496887 5 6 0 5.055414 -2.956903 -0.061600 6 6 0 4.268621 -0.710531 -0.178671 7 6 0 1.170032 2.761253 0.239646 8 6 0 2.043345 3.169967 -0.967538 9 6 0 2.920848 1.921098 -1.149256 10 6 0 3.165936 1.532939 0.327785 11 7 0 5.158558 -4.182354 0.504543 12 7 0 5.754971 -2.702288 -1.184936 13 7 0 4.959504 -0.429864 -1.298361 14 7 0 3.436438 -1.888649 1.606566 15 7 0 3.417513 0.104397 0.537651 16 8 0 2.890696 4.258224 -0.646968 17 8 0 4.061984 2.174284 -1.902735 18 8 0 -5.912546 -2.751838 -1.210382 19 8 0 -4.750462 -0.887794 -2.421606 20 8 0 -0.584524 -0.114855 2.790582 21 8 0 -5.017121 0.967995 1.309288 22 8 0 -6.660155 -0.325759 -0.662380 23 8 0 -0.657759 -0.882350 0.275276 24 8 0 -3.408118 1.029924 -0.795064 25 8 0 1.976491 1.859738 1.023790 26 8 0 -0.828801 1.640533 1.035507 27 8 0 -4.362208 -1.177541 0.083854 28 8 0 -2.733086 0.085921 1.565676 29 15 0 -5.547253 -1.210105 -1.075386 30 15 0 -1.099244 0.095470 1.286448 31 15 0 -3.845916 0.332730 0.443287 32 1 0 6.251477 -1.324369 -2.630371 33 1 0 2.275278 -0.247204 2.315920 34 1 0 -0.804102 2.785149 -0.660285 35 1 0 0.038404 1.222590 -0.813087 36 1 0 0.945497 3.628294 0.871223 37 1 0 1.446854 3.375434 -1.867837 38 1 0 2.291912 1.130988 -1.594598 39 1 0 4.012806 2.107374 0.722905 40 1 0 5.626863 -4.909760 -0.015489 41 1 0 4.526649 -4.436870 1.248713 42 1 0 2.348534 5.060627 -0.601311 43 1 0 4.556721 1.321441 -1.937322 44 1 0 -5.204158 -3.277362 -1.621182 45 1 0 -4.165539 -0.105086 -2.273588 46 1 0 -0.403123 -1.055903 2.959407 47 1 0 -5.874684 0.819620 0.843186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2010412 0.0588814 0.0526435 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4073.3636950579 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67189612 A.U. after 11 cycles Convg = 0.8972D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001266589 RMS 0.000199155 Step number 66 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.09D-01 RLast= 1.70D-01 DXMaxT set to 5.66D-01 Eigenvalues --- 0.00050 0.00208 0.00240 0.00477 0.00553 Eigenvalues --- 0.00691 0.00750 0.00930 0.01233 0.01491 Eigenvalues --- 0.01838 0.01930 0.02117 0.02190 0.02253 Eigenvalues --- 0.02330 0.02397 0.02777 0.02859 0.03032 Eigenvalues --- 0.03113 0.03349 0.03402 0.03847 0.04189 Eigenvalues --- 0.04297 0.04659 0.05131 0.05306 0.05339 Eigenvalues --- 0.05451 0.05607 0.05697 0.05834 0.06060 Eigenvalues --- 0.06311 0.06531 0.06893 0.07375 0.07594 Eigenvalues --- 0.07947 0.09552 0.10443 0.11992 0.12972 Eigenvalues --- 0.13677 0.13761 0.14018 0.14796 0.14868 Eigenvalues --- 0.15471 0.15508 0.15715 0.15953 0.15996 Eigenvalues --- 0.16002 0.16008 0.16195 0.16199 0.16240 Eigenvalues --- 0.16532 0.16743 0.17250 0.17554 0.17999 Eigenvalues --- 0.18606 0.19403 0.19932 0.20811 0.20931 Eigenvalues --- 0.21703 0.22721 0.23526 0.23666 0.23764 Eigenvalues --- 0.24061 0.24576 0.24961 0.25080 0.25268 Eigenvalues --- 0.25804 0.26435 0.27028 0.28242 0.28764 Eigenvalues --- 0.29480 0.32875 0.33939 0.34122 0.34128 Eigenvalues --- 0.34269 0.34380 0.34627 0.36280 0.38859 Eigenvalues --- 0.39008 0.40127 0.41302 0.42924 0.43413 Eigenvalues --- 0.44037 0.44325 0.45198 0.46324 0.47874 Eigenvalues --- 0.50145 0.51141 0.51185 0.51792 0.52489 Eigenvalues --- 0.53530 0.53730 0.55395 0.56148 0.56875 Eigenvalues --- 0.61324 0.62240 0.64540 0.65867 0.69094 Eigenvalues --- 0.74598 0.77101 0.77810 0.78491 0.81001 Eigenvalues --- 0.90903 0.94748 0.97513 0.98688 0.98882 Eigenvalues --- 0.99454 1.00173 1.01163 1.01612 1.14312 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.69411 0.12650 0.27551 -0.09303 -0.06152 DIIS coeff's: -0.09399 0.10055 0.05187 Cosine: 0.820 > 0.500 Length: 1.509 GDIIS step was calculated using 8 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.05171267 RMS(Int)= 0.00032048 Iteration 2 RMS(Cart)= 0.00086659 RMS(Int)= 0.00001329 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001329 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52794 0.00007 0.00004 0.00001 0.00005 2.52799 R2 2.52983 0.00007 0.00002 -0.00003 -0.00000 2.52983 R3 2.05516 -0.00002 0.00005 -0.00006 -0.00001 2.05515 R4 2.47894 0.00004 0.00002 0.00023 0.00026 2.47920 R5 2.61745 0.00014 -0.00008 -0.00003 -0.00011 2.61733 R6 2.04105 -0.00001 0.00019 -0.00015 0.00004 2.04108 R7 2.87990 -0.00036 -0.00004 -0.00056 -0.00060 2.87930 R8 2.74179 -0.00015 -0.00066 0.00046 -0.00020 2.74159 R9 2.06595 0.00009 0.00009 0.00008 0.00016 2.06612 R10 2.06493 -0.00021 0.00020 -0.00031 -0.00011 2.06482 R11 2.66579 -0.00006 0.00013 -0.00005 0.00007 2.66587 R12 2.64196 0.00013 0.00021 0.00003 0.00024 2.64220 R13 2.61275 -0.00006 -0.00004 -0.00006 -0.00010 2.61265 R14 2.55839 -0.00007 -0.00026 0.00004 -0.00022 2.55817 R15 2.54664 -0.00002 -0.00012 0.00005 -0.00008 2.54657 R16 2.54223 0.00014 -0.00001 0.00010 0.00010 2.54232 R17 2.60591 -0.00003 -0.00021 -0.00003 -0.00024 2.60567 R18 2.91962 -0.00013 -0.00072 0.00019 -0.00054 2.91908 R19 2.72408 -0.00010 -0.00039 -0.00024 -0.00062 2.72346 R20 2.07101 0.00011 0.00008 -0.00000 0.00008 2.07109 R21 2.90472 0.00010 0.00059 0.00031 0.00089 2.90561 R22 2.67586 -0.00015 0.00002 -0.00036 -0.00034 2.67553 R23 2.07746 0.00002 0.00004 0.00001 0.00005 2.07751 R24 2.92290 0.00001 0.00027 -0.00016 0.00010 2.92301 R25 2.62803 -0.00019 0.00022 -0.00012 0.00010 2.62812 R26 2.08570 0.00013 -0.00007 0.00023 0.00016 2.08586 R27 2.76964 -0.00009 0.00021 0.00017 0.00038 2.77002 R28 2.67648 0.00024 -0.00024 0.00028 0.00005 2.67653 R29 2.07292 0.00004 -0.00015 0.00011 -0.00003 2.07289 R30 1.90746 -0.00009 -0.00005 -0.00007 -0.00012 1.90735 R31 1.90654 -0.00004 -0.00002 -0.00005 -0.00007 1.90647 R32 1.83203 0.00001 0.00003 0.00001 0.00004 1.83207 R33 1.86433 -0.00025 -0.00050 0.00016 -0.00034 1.86399 R34 3.00497 -0.00076 -0.00045 -0.00001 -0.00046 3.00451 R35 1.83872 -0.00011 0.00000 -0.00009 -0.00009 1.83863 R36 3.01828 0.00026 0.00043 -0.00021 0.00022 3.01850 R37 1.86756 -0.00015 0.00021 -0.00003 0.00018 1.86774 R38 3.03040 -0.00033 -0.00020 0.00019 -0.00001 3.03039 R39 1.83895 -0.00032 -0.00010 -0.00011 -0.00021 1.83874 R40 3.00297 -0.00057 -0.00093 0.00030 -0.00063 3.00234 R41 1.86565 0.00030 0.00040 0.00024 0.00064 1.86629 R42 2.79730 0.00018 0.00024 0.00006 0.00030 2.79760 R43 2.78599 -0.00035 -0.00014 -0.00014 -0.00028 2.78571 R44 2.81008 -0.00015 0.00027 0.00001 0.00027 2.81035 R45 3.00183 -0.00039 -0.00064 0.00007 -0.00057 3.00125 R46 3.13332 -0.00069 -0.00102 0.00063 -0.00038 3.13293 R47 3.09169 0.00126 0.00212 0.00010 0.00222 3.09391 R48 3.13233 0.00127 0.00155 0.00065 0.00219 3.13453 R49 3.02301 0.00029 -0.00019 -0.00019 -0.00037 3.02263 A1 2.24210 -0.00004 -0.00000 -0.00001 -0.00001 2.24208 A2 2.01949 -0.00001 -0.00012 0.00004 -0.00008 2.01941 A3 2.02159 0.00004 0.00012 -0.00003 0.00009 2.02168 A4 1.98902 -0.00004 0.00003 -0.00027 -0.00024 1.98878 A5 2.19599 -0.00001 0.00000 0.00033 0.00033 2.19633 A6 2.09807 0.00005 -0.00005 -0.00008 -0.00012 2.09795 A7 1.90657 -0.00056 -0.00147 -0.00013 -0.00160 1.90497 A8 1.93596 0.00020 0.00012 -0.00036 -0.00025 1.93572 A9 1.95223 0.00009 0.00017 0.00051 0.00068 1.95291 A10 1.85390 0.00009 0.00126 -0.00124 0.00002 1.85392 A11 1.90661 0.00029 0.00013 0.00091 0.00105 1.90766 A12 1.90581 -0.00010 -0.00016 0.00024 0.00008 1.90589 A13 2.02605 0.00001 -0.00014 0.00012 -0.00002 2.02603 A14 2.31537 -0.00004 0.00006 0.00005 0.00011 2.31548 A15 1.94174 0.00003 0.00008 -0.00018 -0.00011 1.94163 A16 2.13344 -0.00002 0.00011 -0.00006 0.00006 2.13350 A17 2.07808 0.00001 0.00003 -0.00003 0.00001 2.07809 A18 2.07150 0.00001 -0.00014 0.00007 -0.00007 2.07144 A19 2.19941 -0.00002 0.00009 -0.00015 -0.00007 2.19935 A20 1.83644 -0.00003 -0.00014 0.00010 -0.00004 1.83640 A21 2.24723 0.00004 0.00005 0.00004 0.00010 2.24733 A22 1.97910 -0.00016 -0.00088 -0.00025 -0.00115 1.97795 A23 1.92001 0.00011 0.00149 0.00031 0.00178 1.92179 A24 1.90571 0.00005 -0.00008 0.00030 0.00023 1.90594 A25 1.84860 0.00005 -0.00061 0.00007 -0.00049 1.84810 A26 1.93564 -0.00003 0.00107 -0.00125 -0.00019 1.93545 A27 1.87120 -0.00002 -0.00099 0.00090 -0.00011 1.87110 A28 1.77229 0.00004 -0.00074 0.00019 -0.00052 1.77177 A29 1.94408 0.00011 0.00053 0.00006 0.00059 1.94466 A30 1.96343 0.00003 0.00010 0.00046 0.00055 1.96398 A31 1.88553 -0.00017 0.00003 -0.00057 -0.00055 1.88499 A32 1.94420 -0.00001 -0.00023 -0.00021 -0.00045 1.94375 A33 1.94599 0.00000 0.00022 0.00003 0.00026 1.94624 A34 1.75327 -0.00002 0.00038 -0.00012 0.00030 1.75357 A35 1.96554 0.00000 0.00081 -0.00039 0.00040 1.96594 A36 1.87971 0.00005 -0.00037 0.00007 -0.00031 1.87940 A37 2.01868 -0.00001 -0.00041 0.00039 -0.00004 2.01864 A38 1.87126 0.00002 0.00037 -0.00029 0.00008 1.87133 A39 1.95983 -0.00002 -0.00069 0.00029 -0.00039 1.95945 A40 1.99165 -0.00006 -0.00061 -0.00002 -0.00065 1.99100 A41 1.85282 -0.00007 0.00073 -0.00042 0.00037 1.85318 A42 1.91228 0.00006 0.00110 -0.00018 0.00091 1.91319 A43 1.87411 0.00009 -0.00015 -0.00037 -0.00055 1.87356 A44 1.90320 -0.00004 -0.00033 0.00049 0.00016 1.90337 A45 1.92892 0.00002 -0.00077 0.00050 -0.00028 1.92864 A46 2.06259 0.00003 0.00066 -0.00017 0.00051 2.06310 A47 2.08183 0.00001 0.00073 -0.00027 0.00048 2.08231 A48 2.08151 -0.00001 0.00056 -0.00026 0.00032 2.08183 A49 2.06678 0.00006 0.00007 -0.00000 0.00007 2.06684 A50 1.95394 -0.00003 -0.00005 0.00008 0.00003 1.95397 A51 1.81236 0.00002 -0.00011 0.00023 0.00012 1.81248 A52 1.84513 0.00002 0.00014 0.00010 0.00024 1.84537 A53 2.20746 -0.00009 -0.00033 0.00009 -0.00024 2.20722 A54 2.22379 0.00008 0.00045 0.00017 0.00062 2.22441 A55 1.88821 0.00003 0.00020 0.00006 0.00026 1.88847 A56 1.84741 -0.00020 -0.00075 0.00038 -0.00037 1.84704 A57 1.97387 -0.00015 -0.00012 -0.00105 -0.00117 1.97271 A58 1.90588 0.00029 0.00010 -0.00011 -0.00001 1.90586 A59 1.92772 0.00016 -0.00113 0.00199 0.00086 1.92858 A60 1.89952 -0.00006 -0.00047 0.00064 0.00018 1.89969 A61 1.92497 -0.00000 0.00037 0.00017 0.00068 1.92565 A62 2.10257 0.00039 0.00100 0.00042 0.00142 2.10399 A63 1.97934 -0.00085 -0.00042 -0.00058 -0.00100 1.97834 A64 2.17318 0.00028 0.00107 0.00028 0.00135 2.17453 A65 1.81182 -0.00002 -0.00049 -0.00024 -0.00072 1.81110 A66 2.01552 -0.00010 -0.00005 0.00018 0.00013 2.01565 A67 1.81582 0.00015 0.00063 -0.00006 0.00056 1.81638 A68 2.08250 0.00006 0.00014 0.00003 0.00017 2.08267 A69 1.80162 -0.00004 0.00027 -0.00007 0.00020 1.80181 A70 1.90767 -0.00003 -0.00038 0.00012 -0.00026 1.90741 A71 2.04904 -0.00015 -0.00200 0.00068 -0.00132 2.04772 A72 1.79374 -0.00014 0.00137 -0.00107 0.00030 1.79403 A73 1.72908 0.00039 0.00065 0.00058 0.00122 1.73030 A74 2.07805 0.00010 0.00063 0.00011 0.00074 2.07880 A75 1.98985 -0.00000 0.00059 -0.00054 0.00005 1.98990 A76 1.77218 -0.00015 -0.00111 0.00025 -0.00086 1.77132 A77 2.07532 -0.00022 -0.00053 -0.00068 -0.00121 2.07411 A78 1.82985 -0.00021 -0.00030 0.00014 -0.00016 1.82970 A79 1.76402 0.00025 0.00225 -0.00008 0.00217 1.76620 A80 1.92065 -0.00003 -0.00067 0.00007 -0.00060 1.92005 A81 2.03960 0.00016 0.00036 0.00127 0.00163 2.04123 A82 1.80416 0.00007 -0.00118 -0.00085 -0.00203 1.80212 D1 -0.00359 0.00002 0.00053 -0.00052 0.00001 -0.00358 D2 -3.14079 -0.00004 -0.00004 -0.00043 -0.00047 -3.14126 D3 0.00094 -0.00002 -0.00086 0.00046 -0.00040 0.00054 D4 3.13813 0.00004 -0.00030 0.00038 0.00008 3.13821 D5 0.01051 0.00010 -0.00005 0.00163 0.00158 0.01209 D6 3.13656 0.00005 -0.00087 0.00041 -0.00046 3.13610 D7 -0.01459 -0.00010 0.00002 -0.00111 -0.00109 -0.01568 D8 -3.03805 -0.00016 -0.00237 -0.00423 -0.00660 -3.04465 D9 3.14159 -0.00005 0.00079 0.00003 0.00082 -3.14078 D10 0.11813 -0.00011 -0.00160 -0.00309 -0.00470 0.11343 D11 3.06164 0.00011 -0.00443 0.00134 -0.00307 3.05856 D12 0.99527 0.00007 -0.00410 0.00120 -0.00293 0.99235 D13 -1.05371 -0.00001 -0.00372 -0.00025 -0.00397 -1.05768 D14 -1.18380 0.00000 -0.00371 -0.00047 -0.00416 -1.18796 D15 3.03302 -0.00004 -0.00338 -0.00061 -0.00401 3.02901 D16 0.98403 -0.00012 -0.00300 -0.00205 -0.00505 0.97898 D17 0.94864 0.00007 -0.00371 -0.00005 -0.00375 0.94489 D18 -1.11773 0.00003 -0.00339 -0.00019 -0.00360 -1.12133 D19 3.11647 -0.00005 -0.00301 -0.00164 -0.00464 3.11183 D20 -2.04454 -0.00018 -0.02848 0.00015 -0.02832 -2.07286 D21 2.14952 -0.00017 -0.02854 0.00135 -0.02719 2.12233 D22 0.09599 -0.00025 -0.02911 0.00128 -0.02783 0.06816 D23 3.11920 -0.00001 0.00061 -0.00032 0.00029 3.11948 D24 -0.00326 0.00002 0.00006 0.00038 0.00044 -0.00282 D25 -0.03177 -0.00007 0.00022 -0.00273 -0.00250 -0.03428 D26 3.12895 -0.00004 -0.00032 -0.00203 -0.00235 3.12660 D27 0.00066 -0.00001 -0.00049 -0.00044 -0.00093 -0.00027 D28 3.12810 -0.00004 -0.00035 -0.00097 -0.00131 3.12678 D29 -3.13353 0.00003 -0.00019 0.00146 0.00127 -3.13226 D30 -0.00610 0.00001 -0.00004 0.00093 0.00089 -0.00521 D31 -3.13500 -0.00001 0.00043 0.00076 0.00119 -3.13381 D32 -0.00244 -0.00006 0.00006 -0.00155 -0.00150 -0.00394 D33 2.98085 0.00002 0.00215 -0.00105 0.00110 2.98195 D34 0.19865 -0.00005 -0.00405 0.00112 -0.00293 0.19573 D35 -0.17980 0.00000 0.00270 -0.00175 0.00095 -0.17886 D36 -2.96200 -0.00007 -0.00351 0.00042 -0.00308 -2.96508 D37 0.00458 -0.00002 -0.00007 0.00004 -0.00003 0.00455 D38 -3.11857 0.00001 -0.00060 0.00072 0.00012 -3.11845 D39 0.00054 0.00001 0.00083 0.00005 0.00087 0.00141 D40 -3.12354 0.00005 0.00065 0.00070 0.00135 -3.12218 D41 0.01168 0.00005 0.00001 0.00006 0.00008 0.01175 D42 3.03367 0.00009 0.00237 0.00322 0.00559 3.03925 D43 3.13858 0.00002 0.00016 -0.00049 -0.00033 3.13826 D44 -0.12261 0.00007 0.00252 0.00267 0.00518 -0.11743 D45 -1.58806 -0.00011 0.00536 -0.00208 0.00329 -1.58477 D46 2.69163 0.00002 0.00550 -0.00155 0.00395 2.69558 D47 0.49206 -0.00009 0.00470 -0.00200 0.00271 0.49476 D48 0.51913 -0.00004 0.00628 -0.00180 0.00448 0.52362 D49 -1.48436 0.00010 0.00642 -0.00127 0.00514 -1.47922 D50 2.59925 -0.00001 0.00562 -0.00172 0.00390 2.60315 D51 2.54365 -0.00004 0.00530 -0.00133 0.00398 2.54763 D52 0.54015 0.00009 0.00544 -0.00080 0.00464 0.54479 D53 -1.65943 -0.00002 0.00464 -0.00125 0.00340 -1.65603 D54 2.00189 -0.00002 -0.01093 0.00278 -0.00815 1.99374 D55 -0.14321 0.00008 -0.01035 0.00286 -0.00748 -0.15069 D56 -2.21098 0.00010 -0.01079 0.00383 -0.00696 -2.21794 D57 -0.66318 -0.00002 -0.00051 0.00014 -0.00039 -0.66356 D58 -2.82105 0.00001 -0.00067 -0.00005 -0.00073 -2.82177 D59 1.29180 0.00000 -0.00007 -0.00021 -0.00028 1.29152 D60 1.38328 0.00005 -0.00025 0.00007 -0.00019 1.38310 D61 -0.77459 0.00008 -0.00041 -0.00012 -0.00053 -0.77511 D62 -2.94493 0.00008 0.00019 -0.00028 -0.00008 -2.94501 D63 -2.75694 -0.00007 -0.00011 -0.00041 -0.00053 -2.75747 D64 1.36837 -0.00004 -0.00026 -0.00060 -0.00087 1.36751 D65 -0.80197 -0.00005 0.00034 -0.00076 -0.00042 -0.80239 D66 -1.28691 0.00001 0.00403 -0.00029 0.00376 -1.28315 D67 3.06413 0.00001 0.00463 -0.00023 0.00438 3.06851 D68 0.92226 0.00014 0.00476 0.00039 0.00515 0.92741 D69 2.66814 0.00005 -0.00562 0.00070 -0.00491 2.66322 D70 0.60761 0.00002 -0.00556 0.00144 -0.00411 0.60350 D71 -1.47559 0.00001 -0.00565 0.00118 -0.00447 -1.48006 D72 -1.49446 0.00003 -0.00458 0.00033 -0.00424 -1.49871 D73 2.72819 0.00000 -0.00453 0.00108 -0.00344 2.72475 D74 0.64500 -0.00002 -0.00462 0.00082 -0.00380 0.64120 D75 0.70665 0.00000 -0.00549 0.00076 -0.00473 0.70192 D76 -1.35388 -0.00002 -0.00543 0.00151 -0.00392 -1.35780 D77 2.84611 -0.00004 -0.00552 0.00125 -0.00428 2.84183 D78 3.11794 -0.00000 0.00588 0.00021 0.00611 3.12404 D79 1.11563 0.00004 0.00508 0.00039 0.00545 1.12108 D80 -1.03971 0.00004 0.00547 0.00023 0.00571 -1.03400 D81 -2.47170 -0.00007 0.00124 -0.00104 0.00018 -2.47152 D82 0.81322 -0.00014 -0.00162 -0.00482 -0.00647 0.80675 D83 -0.42339 -0.00014 0.00169 -0.00182 -0.00011 -0.42350 D84 2.86153 -0.00020 -0.00118 -0.00560 -0.00676 2.85477 D85 1.66707 -0.00008 0.00049 -0.00116 -0.00067 1.66640 D86 -1.33119 -0.00014 -0.00238 -0.00494 -0.00732 -1.33851 D87 -0.29651 -0.00009 0.00995 -0.00277 0.00718 -0.28933 D88 -2.43344 -0.00003 0.01035 -0.00231 0.00804 -2.42540 D89 1.77576 -0.00005 0.01128 -0.00296 0.00833 1.78409 D90 0.66363 -0.00023 -0.00903 -0.01035 -0.01938 0.64425 D91 2.97636 -0.00025 -0.00931 -0.01037 -0.01968 2.95668 D92 -1.21637 -0.00023 -0.00937 -0.01017 -0.01954 -1.23591 D93 -2.72343 -0.00023 0.00205 -0.00065 0.00140 -2.72202 D94 1.28645 -0.00012 0.00247 -0.00070 0.00177 1.28822 D95 -0.83284 -0.00008 0.00266 -0.00082 0.00184 -0.83099 D96 -0.47697 -0.00026 0.02754 -0.02431 0.00323 -0.47373 D97 -2.79359 -0.00015 0.02701 -0.02403 0.00298 -2.79061 D98 1.67243 -0.00007 0.02769 -0.02421 0.00348 1.67591 D99 1.29826 -0.00007 -0.00031 0.00164 0.00133 1.29959 D100 -0.85657 0.00030 0.00118 0.00189 0.00307 -0.85350 D101 -2.72747 0.00020 0.00177 0.00280 0.00457 -2.72290 D102 2.27876 -0.00023 0.00368 -0.01047 -0.00679 2.27197 D103 -0.02069 0.00004 0.00467 -0.01050 -0.00583 -0.02653 D104 -2.22078 0.00011 0.00440 -0.01007 -0.00566 -2.22645 D105 -3.10777 -0.00006 -0.00313 0.00101 -0.00212 -3.10988 D106 1.28784 -0.00008 -0.00290 0.00131 -0.00159 1.28625 D107 -0.94568 -0.00010 -0.00302 0.00126 -0.00177 -0.94745 D108 1.29722 -0.00039 0.00012 -0.00253 -0.00241 1.29481 D109 -0.95386 0.00005 0.00140 -0.00183 -0.00043 -0.95429 D110 3.13848 -0.00016 0.00206 -0.00286 -0.00080 3.13768 D111 3.08334 -0.00036 -0.02762 0.00047 -0.02715 3.05619 D112 -1.00874 -0.00029 -0.02931 0.00140 -0.02791 -1.03665 D113 1.24838 -0.00028 -0.02897 0.00138 -0.02759 1.22080 D114 -2.63522 -0.00025 0.02550 -0.00048 0.02503 -2.61020 D115 -0.35524 -0.00022 0.02695 -0.00056 0.02639 -0.32885 D116 1.75691 -0.00013 0.02545 -0.00036 0.02509 1.78200 Item Value Threshold Converged? Maximum Force 0.001267 0.002500 YES RMS Force 0.000199 0.001667 YES Maximum Displacement 0.235094 0.010000 NO RMS Displacement 0.051624 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361247 0.000000 3 C 6.968529 4.488065 0.000000 4 C 2.670240 2.121526 5.970930 0.000000 5 C 2.306859 3.518194 7.212059 1.410716 0.000000 6 C 2.224594 2.203449 5.198519 1.398194 2.383174 7 C 6.482869 4.094641 1.523660 5.620475 6.912020 8 C 5.943563 4.702619 2.563535 5.751444 6.883197 9 C 4.408064 3.771912 3.211451 4.398532 5.431067 10 C 4.424385 2.545622 3.377672 3.640450 4.887469 11 N 3.539285 4.287523 8.204282 2.420801 1.353726 12 N 1.337755 4.435910 7.633974 2.377651 1.347584 13 N 1.338727 3.523863 5.776896 2.444770 2.815155 14 N 4.031485 1.311936 5.608035 1.382555 2.558374 15 N 3.564624 1.385033 4.115263 2.206428 3.523231 16 O 6.472043 5.409681 3.758335 6.446455 7.558409 17 O 4.000271 4.639615 4.541204 4.764845 5.543942 18 O 11.800261 9.665379 7.610025 10.494143 11.189444 19 O 10.582333 8.805063 5.935100 9.654736 10.432639 20 O 7.798052 3.765368 3.703138 5.623334 6.885398 21 O 11.388478 8.154977 5.202028 9.766345 10.913160 22 O 12.512043 9.954124 6.963384 11.182190 12.117584 23 O 6.683777 3.925079 3.043104 5.071447 6.112094 24 O 9.500260 7.045747 3.484652 8.359789 9.424529 25 O 5.687283 2.770168 2.430765 4.458377 5.817233 26 O 7.696811 4.458674 1.450789 6.218527 7.519998 27 O 10.277295 7.580822 5.346551 8.754114 9.676998 28 O 9.162852 5.762462 3.705926 7.364027 8.521028 29 P 11.343920 9.029549 6.398637 10.069464 10.913766 30 P 7.567255 4.161711 2.639976 5.783088 6.991594 31 P 9.958544 7.010692 4.138946 8.452618 9.540054 32 H 1.087540 5.395316 7.628124 3.757511 3.270192 33 H 5.419926 1.080095 4.160870 3.177435 4.552690 34 H 7.808392 5.576802 1.093342 7.001629 8.204891 35 H 6.288000 4.226912 1.092655 5.411323 6.547287 36 H 7.426329 4.797232 2.149690 6.483598 7.815174 37 H 6.430152 5.532430 2.662537 6.451686 7.500748 38 H 4.259021 3.722134 2.969265 4.192003 5.155414 39 H 4.654984 3.089237 4.240402 4.059468 5.234863 40 H 3.831417 5.264183 9.035449 3.314261 2.035420 41 H 4.345911 4.098010 8.114306 2.626611 2.046316 42 H 7.426415 6.160289 3.903746 7.334233 8.480520 43 H 3.026953 4.359877 5.068088 4.081277 4.702891 44 H 11.183138 9.314808 7.533455 9.968525 10.572418 45 H 10.045286 8.215625 5.044714 9.157578 10.011881 46 H 7.648598 3.651125 4.429173 5.316267 6.481714 47 H 12.078419 9.011002 5.945532 10.537601 11.636114 6 7 8 9 10 6 C 0.000000 7 C 4.667202 0.000000 8 C 4.540297 1.544711 0.000000 9 C 3.109565 2.387162 1.537580 0.000000 10 C 2.551061 2.345548 2.370920 1.546789 0.000000 11 N 3.648654 8.003422 8.115202 6.704237 6.055974 12 N 2.681270 7.265662 6.946455 5.418944 5.189975 13 N 1.345339 5.182895 4.642937 3.112292 3.117292 14 N 2.295098 5.343839 5.841216 4.728358 3.663060 15 N 1.378862 3.489780 3.680590 2.528066 1.465832 16 O 5.179778 2.447080 1.415829 2.390457 2.907417 17 O 3.369524 3.646616 2.438155 1.390743 2.487916 18 O 10.562392 9.105186 9.941910 10.060205 10.234146 19 O 9.406910 7.449310 8.057770 8.326846 8.787418 20 O 5.692860 4.234743 5.644182 5.647126 4.780177 21 O 9.559801 6.492924 7.709505 8.357481 8.247374 22 O 11.016382 8.443296 9.372311 9.881383 10.076420 23 O 4.989900 4.103420 5.049241 4.797512 4.574570 24 O 7.928819 4.981728 5.845815 6.415598 6.700739 25 O 3.646794 1.441195 2.383719 2.370562 1.416359 26 O 5.724037 2.424123 3.818811 4.343242 4.052543 27 O 8.726403 6.800391 7.825657 8.054973 8.057120 28 O 7.268863 4.916876 6.228439 6.546672 6.212749 29 P 9.965543 7.911730 8.770991 9.077289 9.295609 30 P 5.625101 3.666427 4.949525 5.053226 4.621129 31 P 8.235960 5.561526 6.679019 7.145246 7.128976 32 H 3.212464 7.118195 6.374936 4.876656 5.142282 33 H 3.226617 3.815617 4.743172 4.138554 2.812825 34 H 6.166334 2.169322 2.889834 3.853388 4.277114 35 H 4.676016 2.181058 2.796550 2.979372 3.340180 36 H 5.564163 1.095974 2.189707 3.302128 3.103693 37 H 5.240540 2.212698 1.099372 2.191940 3.342817 38 H 3.041753 2.697595 2.147897 1.103791 2.149828 39 H 2.973045 2.960705 2.808304 2.176036 1.096926 40 H 4.416736 8.866150 8.885059 7.430499 6.905999 41 H 3.999035 7.997648 8.298967 6.979630 6.192429 42 H 6.097841 2.715852 1.949868 3.238184 3.737255 43 H 2.707710 4.275810 3.267615 1.911916 2.668526 44 H 10.074463 9.005724 9.757762 9.741209 9.950706 45 H 8.802249 6.553231 7.144973 7.503659 8.000696 46 H 5.618540 4.957504 6.273087 6.064875 5.145561 47 H 10.330824 7.295239 8.427309 9.085097 9.076897 11 12 13 14 15 11 N 0.000000 12 N 2.323747 0.000000 13 N 4.167834 2.410317 0.000000 14 N 3.072810 3.718849 3.589771 0.000000 15 N 4.626889 4.038281 2.456431 2.261560 0.000000 16 O 8.817990 7.549972 5.169556 6.569776 4.351901 17 O 6.887616 5.214440 2.822781 5.406950 3.266013 18 O 11.467862 11.821246 11.240135 9.945965 10.024081 19 O 10.990232 10.866671 9.894692 9.298285 8.839613 20 O 7.350331 7.874299 6.868424 4.516531 4.582452 21 O 11.453190 11.666435 10.413662 8.936914 8.514239 22 O 12.591714 12.745231 11.707320 10.543312 10.213046 23 O 6.712066 6.842058 5.880636 4.469294 4.255671 24 O 10.154272 9.940755 8.540988 7.854086 7.043891 25 O 6.846889 6.320402 4.418802 4.063383 2.322238 26 O 8.339091 8.166543 6.556958 5.542587 4.529603 27 O 10.089735 10.396329 9.527138 8.067173 7.970684 28 O 9.034672 9.349179 8.232097 6.486743 6.250306 29 P 11.352749 11.517697 10.631244 9.506590 9.285542 30 P 7.607912 7.793451 6.607455 4.964130 4.592122 31 P 10.112509 10.234907 9.037557 7.736540 7.295220 32 H 4.380456 2.057750 2.060049 5.118049 4.484322 33 H 5.204288 5.513016 4.505728 2.132412 2.142449 34 H 9.221214 8.546634 6.617326 6.690104 5.135110 35 H 7.534308 6.916549 5.193626 5.187819 3.797741 36 H 8.878033 8.209314 6.106357 6.094307 4.317283 37 H 8.738985 7.472206 5.204856 6.608497 4.511826 38 H 6.380388 5.168625 3.093873 4.541379 2.618438 39 H 6.402154 5.465586 3.383703 4.135230 2.098046 40 H 1.009324 2.501560 4.707764 4.069060 5.507276 41 H 1.008863 3.231286 4.768041 2.794770 4.728682 42 H 9.724310 8.500422 6.123097 7.369914 5.195398 43 H 6.055963 4.269444 1.911759 4.915958 2.988309 44 H 10.823417 11.163621 10.706352 9.504287 9.647855 45 H 10.664900 10.420547 9.271960 8.814965 8.167898 46 H 6.790069 7.562574 6.853439 4.131713 4.666187 47 H 12.161201 12.355518 11.136727 9.752568 9.337172 16 17 18 19 20 16 O 0.000000 17 O 2.700731 0.000000 18 O 11.277997 11.220730 0.000000 19 O 9.379474 9.409458 2.507608 0.000000 20 O 6.569987 6.983749 7.192408 6.732721 0.000000 21 O 8.739989 9.700100 4.581298 4.171393 4.790711 22 O 10.562062 11.112725 2.597161 2.656998 6.997646 23 O 6.342372 6.062780 5.812128 4.937047 2.629630 24 O 7.053091 7.654281 4.553553 2.847655 4.703004 25 O 3.059096 3.607006 9.463292 8.084239 3.696992 26 O 4.848784 5.725266 7.081527 5.798674 2.494318 27 O 9.097625 9.329812 2.560878 2.551993 4.785637 28 O 7.345433 7.921825 5.085170 4.571952 2.483518 29 P 10.056533 10.275597 1.589917 1.597321 6.401277 30 P 6.094096 6.423655 6.143408 5.308993 1.603612 31 P 7.853347 8.467833 4.065208 3.241497 4.044213 32 H 6.816823 4.193561 12.462230 11.131754 8.772321 33 H 5.424588 5.182840 9.370279 8.586817 2.896516 34 H 3.979454 5.058228 7.516290 5.626839 4.510293 35 H 4.166569 4.269675 7.208432 5.517824 3.882713 36 H 2.548088 4.419859 9.579420 7.950303 4.496214 37 H 2.086793 2.878076 9.604749 7.542063 6.164906 38 H 3.321830 2.077483 9.165259 7.450519 5.375428 39 H 2.789872 2.626759 11.292945 9.837917 5.517274 40 H 9.591215 7.499137 11.979955 11.538067 8.280852 41 H 9.049945 7.341447 11.036235 10.737761 6.818943 42 H 0.969492 3.601753 11.371365 9.410955 6.860834 43 H 3.616243 0.986380 11.353458 9.664327 7.120452 44 H 11.130735 10.846439 0.972961 2.552041 7.171843 45 H 8.444350 8.598852 3.343939 0.988365 6.211167 46 H 7.234540 7.347953 7.158156 6.948749 0.973017 47 H 9.484988 10.399392 4.117955 3.846735 5.710623 21 22 23 24 25 21 O 0.000000 22 O 2.870846 0.000000 23 O 4.857611 6.128790 0.000000 24 O 2.648612 3.526701 3.529299 0.000000 25 O 7.032112 9.075102 3.929717 5.744943 0.000000 26 O 4.227170 6.365928 2.640664 3.202960 2.811925 27 O 2.556677 2.561549 3.752371 2.560975 7.130278 28 O 2.463622 4.532146 2.629541 2.631836 5.075343 29 P 3.270682 1.480426 5.117597 3.109348 8.426880 30 P 4.010440 5.913982 1.474133 3.245568 3.581291 31 P 1.588767 3.094524 3.430676 1.487176 6.052065 32 H 12.168086 13.180709 7.523796 10.144792 6.461614 33 H 7.457337 9.467851 3.701251 6.628790 2.488989 34 H 4.961466 6.588736 3.771425 3.101421 3.380336 35 H 5.505363 6.910710 2.472092 3.480434 2.748742 36 H 6.479952 8.651080 4.848174 5.289743 2.052476 37 H 7.571481 8.978734 5.219585 5.483627 3.307756 38 H 7.877155 9.167908 4.056998 5.787737 2.738678 39 H 9.097712 11.051061 5.617782 7.656567 2.073077 40 H 12.254091 13.242366 7.483942 10.885002 7.759058 41 H 10.990354 12.178865 6.385522 9.894885 6.795566 42 H 8.581072 10.440700 6.738883 6.988512 3.603256 43 H 10.118814 11.459916 6.113097 8.077783 3.966003 44 H 5.167871 3.426293 5.529716 4.738710 9.296030 45 H 3.830954 2.978977 4.433994 2.008230 7.273832 46 H 5.306494 7.288087 2.700266 5.246964 4.255075 47 H 0.987598 2.043470 5.532153 2.968055 7.902406 26 27 28 29 30 26 O 0.000000 27 O 4.615354 0.000000 28 O 2.514589 2.537663 0.000000 29 P 5.893563 1.657877 4.069565 0.000000 30 P 1.588195 3.717916 1.658719 5.215444 0.000000 31 P 3.326135 1.637227 1.599509 2.753312 2.884835 32 H 8.483876 11.031309 10.018349 12.003290 8.440419 33 H 3.841037 7.139814 5.093997 8.659358 3.570690 34 H 2.046073 5.347728 3.986485 6.175225 3.324003 35 H 2.084847 5.127231 3.840855 6.136929 2.641961 36 H 2.669529 7.187505 5.148446 8.294977 4.115643 37 H 4.075698 7.638115 6.333479 8.398134 5.217486 38 H 4.105886 7.295925 6.041657 8.263539 4.574274 39 H 4.871927 9.067067 7.106422 10.324726 5.545453 40 H 9.225294 10.761858 9.864239 11.953708 8.468202 41 H 8.074088 9.640781 8.560816 10.964796 7.213604 42 H 4.946588 9.174195 7.430094 10.062855 6.342131 43 H 6.152647 9.542042 8.195848 10.524785 6.634491 44 H 7.108010 2.841705 5.260329 2.164425 6.088314 45 H 5.000913 2.596836 4.099912 2.136954 4.710833 46 H 3.339444 4.925635 2.949616 6.570369 2.147369 47 H 5.092629 2.616908 3.307005 2.808285 4.849440 31 32 33 34 35 31 P 0.000000 32 H 10.714445 0.000000 33 H 6.454581 6.437178 0.000000 34 H 4.029295 8.381889 5.241921 0.000000 35 H 4.202703 6.930806 4.116518 1.781861 0.000000 36 H 5.793586 8.058114 4.342009 2.471325 3.073778 37 H 6.518436 6.756612 5.594887 2.622875 2.778093 38 H 6.543698 4.759345 4.147761 3.629232 2.379757 39 H 8.070200 5.300482 3.329559 5.059718 4.350399 40 H 10.876582 4.481508 6.197867 10.024119 8.306393 41 H 9.711340 5.264240 4.875020 9.155043 7.488124 42 H 7.829416 7.759210 6.051472 3.891365 4.483715 43 H 8.814192 3.220057 5.078743 5.698412 4.648258 44 H 4.381508 11.818939 9.120104 7.519374 7.003392 45 H 2.768033 10.590946 7.980771 4.670874 4.684437 46 H 4.494918 8.661304 2.889639 5.287101 4.415802 47 H 2.124417 12.824818 8.357731 5.605955 6.175283 36 37 38 39 40 36 H 0.000000 37 H 2.794816 0.000000 38 H 3.758596 2.413699 0.000000 39 H 3.434796 3.863806 3.047394 0.000000 40 H 9.772911 9.453171 7.066255 7.243765 0.000000 41 H 8.827813 8.949215 6.630214 6.589444 1.741426 42 H 2.485686 2.294792 4.054069 3.641994 10.512807 43 H 5.125968 3.725899 2.295825 2.828788 6.612993 44 H 9.580071 9.424683 8.790455 11.029250 11.281597 45 H 7.031580 6.611766 6.677409 9.029943 11.259340 46 H 5.327912 6.808955 5.712923 5.894415 7.698878 47 H 7.307680 8.191513 8.548529 9.954714 12.925156 41 42 43 44 45 41 H 0.000000 42 H 9.917213 0.000000 43 H 6.586479 4.545692 0.000000 44 H 10.425322 11.298005 10.909914 0.000000 45 H 10.448936 8.446870 8.915670 3.394905 0.000000 46 H 6.171322 7.611110 7.358745 7.059612 6.534920 47 H 11.706143 9.299340 10.820838 4.829473 3.667874 46 47 46 H 0.000000 47 H 6.168494 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.709947 -1.407907 -1.750364 2 6 0 3.002576 -0.678844 1.590157 3 6 0 -0.133645 2.028119 -0.135878 4 6 0 4.309230 -1.915364 0.465637 5 6 0 5.113699 -2.919472 -0.112909 6 6 0 4.303849 -0.679377 -0.188010 7 6 0 1.152392 2.731125 0.280572 8 6 0 2.020967 3.177063 -0.916445 9 6 0 2.923830 1.948438 -1.115118 10 6 0 3.172323 1.541277 0.356285 11 7 0 5.230473 -4.153748 0.430690 12 7 0 5.808217 -2.637565 -1.232800 13 7 0 4.989907 -0.371514 -1.303573 14 7 0 3.485911 -1.898421 1.576185 15 7 0 3.445037 0.113282 0.543696 16 8 0 2.846140 4.275919 -0.575599 17 8 0 4.062015 2.235478 -1.860979 18 8 0 -6.012929 -2.668710 -1.270027 19 8 0 -4.832246 -0.782827 -2.426544 20 8 0 -0.555814 -0.257480 2.747011 21 8 0 -4.989194 0.930015 1.373727 22 8 0 -6.696179 -0.251794 -0.609019 23 8 0 -0.662711 -0.948380 0.212018 24 8 0 -3.416356 1.036293 -0.754660 25 8 0 1.976753 1.838175 1.055239 26 8 0 -0.820459 1.550952 1.049612 27 8 0 -4.404587 -1.182377 0.057433 28 8 0 -2.721455 -0.015332 1.555700 29 15 0 -5.610977 -1.142343 -1.079042 30 15 0 -1.089926 -0.000420 1.256971 31 15 0 -3.847309 0.302210 0.464804 32 1 0 6.288248 -1.228803 -2.653819 33 1 0 2.308386 -0.281960 2.316235 34 1 0 -0.818529 2.725519 -0.625739 35 1 0 0.060506 1.185903 -0.804364 36 1 0 0.905247 3.583774 0.923275 37 1 0 1.423859 3.385008 -1.815800 38 1 0 2.311720 1.153468 -1.575224 39 1 0 4.009367 2.122093 0.762803 40 1 0 5.705621 -4.866894 -0.102594 41 1 0 4.604771 -4.427551 1.173208 42 1 0 2.288067 5.066354 -0.514919 43 1 0 4.570206 1.391621 -1.911876 44 1 0 -5.330732 -3.187127 -1.731008 45 1 0 -4.226105 -0.020532 -2.258127 46 1 0 -0.371010 -1.202855 2.884394 47 1 0 -5.858098 0.816225 0.918307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2042467 0.0581500 0.0521923 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4069.7520487735 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67191497 A.U. after 12 cycles Convg = 0.5992D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000771372 RMS 0.000151152 Step number 67 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.27D-01 RLast= 9.60D-02 DXMaxT set to 5.66D-01 Eigenvalues --- 0.00054 0.00180 0.00294 0.00533 0.00610 Eigenvalues --- 0.00638 0.00768 0.00903 0.01036 0.01354 Eigenvalues --- 0.01913 0.02009 0.02116 0.02162 0.02253 Eigenvalues --- 0.02277 0.02387 0.02663 0.02808 0.02870 Eigenvalues --- 0.03046 0.03334 0.03360 0.03848 0.03984 Eigenvalues --- 0.04317 0.04647 0.05227 0.05310 0.05327 Eigenvalues --- 0.05497 0.05618 0.05775 0.05892 0.06082 Eigenvalues --- 0.06412 0.06535 0.06741 0.07376 0.07609 Eigenvalues --- 0.07950 0.09575 0.10418 0.12023 0.12949 Eigenvalues --- 0.13668 0.14034 0.14358 0.14744 0.14897 Eigenvalues --- 0.15400 0.15517 0.15764 0.15944 0.15996 Eigenvalues --- 0.16004 0.16014 0.16212 0.16223 0.16279 Eigenvalues --- 0.16534 0.16755 0.17274 0.17438 0.17893 Eigenvalues --- 0.18752 0.19264 0.20019 0.20855 0.21002 Eigenvalues --- 0.21761 0.22865 0.23550 0.23703 0.23780 Eigenvalues --- 0.24070 0.24609 0.24968 0.25067 0.25372 Eigenvalues --- 0.25827 0.26435 0.27956 0.28323 0.28855 Eigenvalues --- 0.29534 0.33178 0.33930 0.34103 0.34269 Eigenvalues --- 0.34288 0.34342 0.34621 0.36330 0.38868 Eigenvalues --- 0.39040 0.40083 0.41213 0.42612 0.43357 Eigenvalues --- 0.44050 0.44334 0.45407 0.45917 0.48121 Eigenvalues --- 0.50138 0.51134 0.51191 0.51765 0.52486 Eigenvalues --- 0.53539 0.53708 0.55348 0.56186 0.57251 Eigenvalues --- 0.61321 0.62242 0.64524 0.65860 0.68172 Eigenvalues --- 0.75110 0.77067 0.78160 0.78538 0.80136 Eigenvalues --- 0.90778 0.93886 0.97434 0.98491 0.98799 Eigenvalues --- 0.99499 0.99685 1.00724 1.02297 1.14850 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.66198 -0.14163 0.09069 -1.27029 0.09731 DIIS coeff's: 0.03580 0.68159 -0.08841 -0.06703 Cosine: 0.775 > 0.500 Length: 1.454 GDIIS step was calculated using 9 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.03691330 RMS(Int)= 0.00027989 Iteration 2 RMS(Cart)= 0.00060995 RMS(Int)= 0.00000808 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000808 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52799 0.00008 0.00004 -0.00002 0.00002 2.52801 R2 2.52983 0.00005 0.00001 -0.00001 -0.00001 2.52982 R3 2.05515 -0.00002 -0.00004 -0.00007 -0.00011 2.05504 R4 2.47920 0.00003 -0.00000 -0.00022 -0.00023 2.47897 R5 2.61733 0.00023 -0.00008 0.00042 0.00034 2.61767 R6 2.04108 0.00003 -0.00010 0.00002 -0.00008 2.04101 R7 2.87930 -0.00018 -0.00118 -0.00103 -0.00221 2.87709 R8 2.74159 -0.00007 0.00131 0.00012 0.00143 2.74303 R9 2.06612 0.00006 -0.00004 0.00007 0.00003 2.06615 R10 2.06482 -0.00012 -0.00035 -0.00026 -0.00062 2.06420 R11 2.66587 -0.00005 -0.00013 -0.00009 -0.00021 2.66566 R12 2.64220 0.00005 -0.00013 0.00016 0.00003 2.64224 R13 2.61265 0.00001 0.00005 -0.00011 -0.00006 2.61259 R14 2.55817 -0.00004 0.00008 0.00002 0.00010 2.55827 R15 2.54657 -0.00000 0.00014 -0.00012 0.00002 2.54658 R16 2.54232 0.00011 0.00008 -0.00007 0.00001 2.54233 R17 2.60567 -0.00000 0.00009 0.00010 0.00019 2.60586 R18 2.91908 -0.00006 0.00049 -0.00006 0.00040 2.91948 R19 2.72346 -0.00002 0.00005 -0.00056 -0.00052 2.72294 R20 2.07109 0.00009 0.00013 0.00015 0.00028 2.07137 R21 2.90561 -0.00014 0.00018 0.00070 0.00087 2.90648 R22 2.67553 -0.00009 -0.00037 0.00027 -0.00010 2.67543 R23 2.07751 0.00002 0.00006 0.00002 0.00007 2.07758 R24 2.92301 -0.00003 0.00018 -0.00047 -0.00027 2.92274 R25 2.62812 -0.00025 -0.00005 -0.00069 -0.00074 2.62738 R26 2.08586 0.00001 0.00057 0.00019 0.00076 2.08662 R27 2.77002 -0.00015 -0.00004 -0.00071 -0.00075 2.76927 R28 2.67653 0.00026 -0.00006 0.00073 0.00068 2.67721 R29 2.07289 0.00001 0.00029 -0.00001 0.00027 2.07316 R30 1.90735 -0.00005 -0.00008 -0.00006 -0.00014 1.90721 R31 1.90647 -0.00003 -0.00005 -0.00003 -0.00009 1.90639 R32 1.83207 0.00000 0.00005 0.00002 0.00006 1.83214 R33 1.86399 -0.00021 0.00041 -0.00025 0.00016 1.86415 R34 3.00451 -0.00053 0.00005 -0.00057 -0.00052 3.00399 R35 1.83863 -0.00006 -0.00015 -0.00005 -0.00020 1.83843 R36 3.01850 0.00027 -0.00050 -0.00031 -0.00081 3.01769 R37 1.86774 -0.00016 -0.00057 -0.00029 -0.00086 1.86688 R38 3.03039 -0.00037 -0.00012 -0.00012 -0.00024 3.03015 R39 1.83874 -0.00020 -0.00011 -0.00026 -0.00037 1.83837 R40 3.00234 -0.00040 0.00090 -0.00041 0.00049 3.00282 R41 1.86629 0.00017 0.00002 0.00040 0.00042 1.86671 R42 2.79760 0.00008 -0.00009 0.00018 0.00009 2.79769 R43 2.78571 -0.00026 -0.00012 -0.00028 -0.00040 2.78531 R44 2.81035 -0.00019 -0.00018 -0.00033 -0.00051 2.80985 R45 3.00125 -0.00038 0.00051 -0.00038 0.00013 3.00138 R46 3.13293 -0.00068 0.00156 -0.00053 0.00103 3.13397 R47 3.09391 0.00077 -0.00078 0.00073 -0.00005 3.09386 R48 3.13453 0.00068 -0.00017 0.00074 0.00057 3.13509 R49 3.02263 0.00019 -0.00047 0.00017 -0.00030 3.02233 A1 2.24208 -0.00002 -0.00011 0.00011 0.00000 2.24209 A2 2.01941 -0.00001 0.00009 -0.00006 0.00003 2.01944 A3 2.02168 0.00003 0.00002 -0.00005 -0.00003 2.02165 A4 1.98878 -0.00009 -0.00011 0.00005 -0.00007 1.98871 A5 2.19633 -0.00006 0.00032 -0.00038 -0.00006 2.19627 A6 2.09795 0.00014 -0.00023 0.00037 0.00014 2.09809 A7 1.90497 -0.00060 0.00015 -0.00027 -0.00012 1.90485 A8 1.93572 0.00038 -0.00045 0.00145 0.00100 1.93671 A9 1.95291 -0.00002 -0.00002 -0.00092 -0.00093 1.95198 A10 1.85392 0.00012 -0.00099 0.00009 -0.00091 1.85301 A11 1.90766 0.00028 0.00021 0.00020 0.00042 1.90808 A12 1.90589 -0.00016 0.00105 -0.00051 0.00054 1.90643 A13 2.02603 -0.00002 0.00020 0.00011 0.00031 2.02634 A14 2.31548 -0.00004 -0.00008 -0.00049 -0.00058 2.31489 A15 1.94163 0.00005 -0.00015 0.00039 0.00024 1.94187 A16 2.13350 -0.00002 -0.00023 -0.00007 -0.00031 2.13319 A17 2.07809 -0.00000 -0.00009 0.00007 -0.00002 2.07807 A18 2.07144 0.00002 0.00031 0.00001 0.00032 2.07175 A19 2.19935 0.00006 -0.00017 -0.00022 -0.00040 2.19895 A20 1.83640 -0.00003 0.00009 -0.00035 -0.00025 1.83615 A21 2.24733 -0.00003 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1.95989 A40 1.99100 -0.00032 0.00007 0.00168 0.00174 1.99274 A41 1.85318 -0.00003 0.00010 -0.00178 -0.00164 1.85154 A42 1.91319 0.00009 -0.00071 0.00025 -0.00046 1.91273 A43 1.87356 0.00027 0.00068 -0.00171 -0.00105 1.87251 A44 1.90337 0.00000 -0.00031 0.00065 0.00035 1.90372 A45 1.92864 -0.00001 0.00022 0.00082 0.00104 1.92967 A46 2.06310 0.00001 -0.00036 -0.00000 -0.00034 2.06275 A47 2.08231 0.00001 -0.00079 -0.00022 -0.00099 2.08132 A48 2.08183 -0.00000 -0.00034 -0.00020 -0.00051 2.08132 A49 2.06684 0.00005 0.00003 -0.00014 -0.00011 2.06673 A50 1.95397 -0.00008 0.00014 0.00007 0.00021 1.95418 A51 1.81248 0.00003 0.00016 -0.00013 0.00003 1.81251 A52 1.84537 0.00004 0.00001 0.00007 0.00008 1.84545 A53 2.20722 0.00016 0.00100 -0.00166 -0.00066 2.20656 A54 2.22441 -0.00019 -0.00022 0.00182 0.00159 2.22600 A55 1.88847 -0.00001 -0.00040 0.00059 0.00018 1.88865 A56 1.84704 -0.00036 0.00029 -0.00147 -0.00118 1.84586 A57 1.97271 -0.00003 -0.00054 -0.00045 -0.00099 1.97172 A58 1.90586 0.00031 -0.00035 0.00057 0.00023 1.90609 A59 1.92858 0.00005 0.00305 0.00130 0.00435 1.93293 A60 1.89969 -0.00007 0.00005 -0.00074 -0.00069 1.89901 A61 1.92565 -0.00011 0.00007 -0.00045 -0.00032 1.92533 A62 2.10399 0.00046 0.00014 0.00044 0.00059 2.10457 A63 1.97834 -0.00027 -0.00007 -0.00107 -0.00114 1.97720 A64 2.17453 0.00003 -0.00013 0.00052 0.00039 2.17493 A65 1.81110 -0.00004 0.00006 -0.00031 -0.00025 1.81085 A66 2.01565 -0.00011 -0.00100 -0.00026 -0.00126 2.01439 A67 1.81638 0.00014 0.00040 0.00050 0.00090 1.81728 A68 2.08267 0.00006 0.00080 0.00015 0.00095 2.08363 A69 1.80181 -0.00003 -0.00081 -0.00036 -0.00117 1.80064 A70 1.90741 0.00001 0.00052 0.00032 0.00084 1.90825 A71 2.04772 -0.00005 0.00221 0.00079 0.00300 2.05072 A72 1.79403 -0.00021 -0.00306 -0.00038 -0.00343 1.79061 A73 1.73030 0.00018 -0.00021 0.00124 0.00102 1.73132 A74 2.07880 0.00007 0.00052 -0.00009 0.00044 2.07923 A75 1.98990 -0.00001 -0.00113 -0.00093 -0.00206 1.98783 A76 1.77132 0.00004 0.00138 -0.00053 0.00086 1.77218 A77 2.07411 -0.00008 -0.00100 -0.00041 -0.00141 2.07270 A78 1.82970 -0.00014 0.00145 0.00022 0.00167 1.83137 A79 1.76620 0.00026 -0.00091 0.00089 -0.00001 1.76619 A80 1.92005 0.00002 -0.00046 0.00006 -0.00040 1.91965 A81 2.04123 -0.00002 0.00098 0.00012 0.00110 2.04233 A82 1.80212 -0.00004 0.00014 -0.00093 -0.00080 1.80132 D1 -0.00358 0.00001 -0.00025 0.00013 -0.00011 -0.00370 D2 -3.14126 -0.00002 0.00011 -0.00042 -0.00030 -3.14157 D3 0.00054 -0.00001 0.00043 -0.00061 -0.00018 0.00035 D4 3.13821 0.00003 0.00007 -0.00006 0.00001 3.13822 D5 0.01209 0.00003 0.00084 -0.00170 -0.00086 0.01123 D6 3.13610 0.00005 -0.00060 0.00085 0.00026 3.13636 D7 -0.01568 -0.00004 0.00010 0.00156 0.00166 -0.01402 D8 -3.04465 -0.00008 -0.00744 -0.00061 -0.00804 -3.05269 D9 -3.14078 -0.00006 0.00145 -0.00083 0.00062 -3.14017 D10 0.11343 -0.00009 -0.00609 -0.00300 -0.00909 0.10435 D11 3.05856 0.00004 0.01116 -0.00413 0.00703 3.06559 D12 0.99235 0.00004 0.00985 -0.00387 0.00598 0.99833 D13 -1.05768 0.00002 0.00899 -0.00439 0.00459 -1.05309 D14 -1.18796 0.00005 0.00976 -0.00334 0.00642 -1.18154 D15 3.02901 0.00005 0.00845 -0.00308 0.00538 3.03439 D16 0.97898 0.00003 0.00759 -0.00360 0.00399 0.98297 D17 0.94489 0.00010 0.01079 -0.00361 0.00718 0.95207 D18 -1.12133 0.00010 0.00948 -0.00335 0.00613 -1.11519 D19 3.11183 0.00008 0.00861 -0.00387 0.00475 3.11658 D20 -2.07286 0.00023 0.00943 0.01450 0.02393 -2.04893 D21 2.12233 0.00003 0.01045 0.01287 0.02332 2.14566 D22 0.06816 0.00001 0.00965 0.01332 0.02297 0.09113 D23 3.11948 -0.00000 -0.00055 0.00114 0.00059 3.12007 D24 -0.00282 0.00002 0.00034 0.00068 0.00102 -0.00180 D25 -0.03428 -0.00001 -0.00423 0.00128 -0.00295 -0.03722 D26 3.12660 0.00001 -0.00333 0.00082 -0.00251 3.12409 D27 -0.00027 -0.00001 -0.00014 -0.00130 -0.00144 -0.00171 D28 3.12678 -0.00002 -0.00132 -0.00021 -0.00153 3.12525 D29 -3.13226 -0.00000 0.00276 -0.00141 0.00136 -3.13091 D30 -0.00521 -0.00002 0.00158 -0.00032 0.00126 -0.00395 D31 -3.13381 -0.00000 0.00205 0.00108 0.00312 -3.13069 D32 -0.00394 -0.00001 -0.00149 0.00121 -0.00028 -0.00422 D33 2.98195 0.00002 -0.00172 -0.00117 -0.00289 2.97906 D34 0.19573 -0.00003 0.00262 0.00015 0.00278 0.19850 D35 -0.17886 0.00001 -0.00261 -0.00071 -0.00333 -0.18219 D36 -2.96508 -0.00005 0.00172 0.00061 0.00234 -2.96274 D37 0.00455 -0.00002 -0.00018 -0.00016 -0.00034 0.00421 D38 -3.11845 -0.00000 0.00069 -0.00060 0.00009 -3.11836 D39 0.00141 0.00000 -0.00022 0.00122 0.00100 0.00241 D40 -3.12218 0.00002 0.00124 -0.00012 0.00113 -3.12106 D41 0.01175 0.00003 -0.00099 -0.00067 -0.00167 0.01009 D42 3.03925 0.00010 0.00676 0.00122 0.00798 3.04724 D43 3.13826 0.00002 -0.00222 0.00045 -0.00178 3.13648 D44 -0.11743 0.00008 0.00553 0.00234 0.00788 -0.10955 D45 -1.58477 0.00004 -0.00751 -0.00471 -0.01222 -1.59699 D46 2.69558 0.00010 -0.00819 -0.00464 -0.01283 2.68275 D47 0.49476 0.00004 -0.00781 -0.00482 -0.01263 0.48213 D48 0.52362 -0.00007 -0.00731 -0.00652 -0.01383 0.50978 D49 -1.47922 -0.00001 -0.00799 -0.00645 -0.01445 -1.49366 D50 2.60315 -0.00007 -0.00761 -0.00663 -0.01424 2.58890 D51 2.54763 0.00002 -0.00679 -0.00505 -0.01184 2.53579 D52 0.54479 0.00008 -0.00747 -0.00498 -0.01245 0.53234 D53 -1.65603 0.00001 -0.00709 -0.00516 -0.01225 -1.66827 D54 1.99374 0.00008 0.00807 0.01249 0.02056 2.01430 D55 -0.15069 0.00011 0.00696 0.01307 0.02005 -0.13064 D56 -2.21794 0.00009 0.00861 0.01274 0.02136 -2.19658 D57 -0.66356 0.00001 0.00501 -0.00159 0.00341 -0.66016 D58 -2.82177 0.00005 0.00492 -0.00151 0.00340 -2.81838 D59 1.29152 0.00004 0.00537 -0.00272 0.00265 1.29417 D60 1.38310 0.00004 0.00573 -0.00134 0.00438 1.38747 D61 -0.77511 0.00007 0.00564 -0.00127 0.00437 -0.77075 D62 -2.94501 0.00007 0.00609 -0.00248 0.00362 -2.94139 D63 -2.75747 -0.00005 0.00534 -0.00209 0.00324 -2.75423 D64 1.36751 -0.00001 0.00525 -0.00202 0.00323 1.37074 D65 -0.80239 -0.00001 0.00570 -0.00322 0.00248 -0.79990 D66 -1.28315 0.00003 0.00284 -0.00029 0.00255 -1.28060 D67 3.06851 0.00001 0.00135 -0.00052 0.00083 3.06934 D68 0.92741 0.00011 0.00212 0.00029 0.00241 0.92982 D69 2.66322 0.00017 -0.00009 0.00693 0.00685 2.67008 D70 0.60350 0.00003 -0.00102 0.00926 0.00825 0.61174 D71 -1.48006 0.00002 -0.00097 0.00917 0.00820 -1.47186 D72 -1.49871 0.00018 0.00002 0.00582 0.00585 -1.49286 D73 2.72475 0.00004 -0.00091 0.00815 0.00724 2.73200 D74 0.64120 0.00003 -0.00086 0.00806 0.00719 0.64839 D75 0.70192 0.00010 -0.00065 0.00678 0.00612 0.70805 D76 -1.35780 -0.00003 -0.00159 0.00910 0.00752 -1.35028 D77 2.84183 -0.00005 -0.00154 0.00901 0.00747 2.84930 D78 3.12404 0.00003 0.00285 0.00124 0.00410 3.12814 D79 1.12108 0.00001 0.00203 0.00278 0.00480 1.12588 D80 -1.03400 0.00008 0.00263 0.00255 0.00518 -1.02882 D81 -2.47152 -0.00008 0.00123 -0.00585 -0.00464 -2.47616 D82 0.80675 -0.00015 -0.00796 -0.00830 -0.01629 0.79047 D83 -0.42350 -0.00013 0.00184 -0.00822 -0.00636 -0.42986 D84 2.85477 -0.00019 -0.00736 -0.01067 -0.01800 2.83677 D85 1.66640 0.00001 0.00233 -0.00785 -0.00553 1.66088 D86 -1.33851 -0.00005 -0.00687 -0.01030 -0.01717 -1.35568 D87 -0.28933 -0.00007 -0.00372 -0.01428 -0.01801 -0.30734 D88 -2.42540 0.00017 -0.00423 -0.01436 -0.01858 -2.44398 D89 1.78409 0.00001 -0.00439 -0.01459 -0.01897 1.76512 D90 0.64425 -0.00017 -0.00567 -0.00544 -0.01111 0.63314 D91 2.95668 -0.00021 -0.00530 -0.00570 -0.01101 2.94567 D92 -1.23591 -0.00017 -0.00495 -0.00511 -0.01006 -1.24596 D93 -2.72202 -0.00023 -0.00217 -0.00364 -0.00580 -2.72782 D94 1.28822 -0.00008 -0.00147 -0.00310 -0.00457 1.28365 D95 -0.83099 -0.00010 -0.00199 -0.00332 -0.00531 -0.83630 D96 -0.47373 -0.00019 -0.03004 -0.02534 -0.05538 -0.52912 D97 -2.79061 -0.00005 -0.02971 -0.02549 -0.05520 -2.84581 D98 1.67591 -0.00010 -0.03042 -0.02520 -0.05562 1.62029 D99 1.29959 0.00003 0.00111 0.00633 0.00745 1.30704 D100 -0.85350 0.00018 0.00118 0.00636 0.00754 -0.84595 D101 -2.72290 0.00018 0.00093 0.00699 0.00792 -2.71499 D102 2.27197 0.00004 -0.00522 -0.00512 -0.01034 2.26163 D103 -0.02653 0.00026 -0.00583 -0.00579 -0.01162 -0.03815 D104 -2.22645 0.00019 -0.00584 -0.00406 -0.00990 -2.23635 D105 -3.10988 0.00002 0.00414 -0.00010 0.00405 -3.10584 D106 1.28625 0.00003 0.00422 0.00020 0.00442 1.29067 D107 -0.94745 -0.00002 0.00346 0.00006 0.00353 -0.94392 D108 1.29481 -0.00020 -0.00471 -0.00249 -0.00720 1.28760 D109 -0.95429 -0.00002 -0.00418 -0.00217 -0.00635 -0.96063 D110 3.13768 0.00002 -0.00519 -0.00177 -0.00696 3.13073 D111 3.05619 -0.00013 0.02243 0.00399 0.02643 3.08261 D112 -1.03665 -0.00007 0.02438 0.00528 0.02966 -1.00699 D113 1.22080 0.00004 0.02537 0.00419 0.02956 1.25035 D114 -2.61020 -0.00023 -0.01756 -0.00891 -0.02646 -2.63666 D115 -0.32885 -0.00013 -0.01893 -0.00862 -0.02756 -0.35641 D116 1.78200 -0.00014 -0.01885 -0.00917 -0.02801 1.75399 Item Value Threshold Converged? Maximum Force 0.000771 0.002500 YES RMS Force 0.000151 0.001667 YES Maximum Displacement 0.155248 0.010000 NO RMS Displacement 0.036933 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361468 0.000000 3 C 6.979216 4.511548 0.000000 4 C 2.670048 2.121430 5.990324 0.000000 5 C 2.306803 3.517881 7.228767 1.410604 0.000000 6 C 2.224753 2.203740 5.214802 1.398212 2.383325 7 C 6.482118 4.102471 1.522492 5.624341 6.914164 8 C 5.938997 4.706558 2.563354 5.751225 6.881222 9 C 4.402963 3.773833 3.221076 4.396775 5.427863 10 C 4.426332 2.545003 3.385126 3.640666 4.888192 11 N 3.539447 4.286628 8.221983 2.420545 1.353781 12 N 1.337766 4.435899 7.647131 2.377549 1.347593 13 N 1.338724 3.524281 5.788244 2.444543 2.815048 14 N 4.031340 1.311816 5.630916 1.382524 2.557918 15 N 3.565010 1.385213 4.134867 2.206309 3.523177 16 O 6.470117 5.413240 3.755245 6.447099 7.558310 17 O 3.996328 4.638426 4.549366 4.761635 5.540387 18 O 11.731408 9.605115 7.628898 10.415642 11.096096 19 O 10.541781 8.779343 5.968613 9.610101 10.373396 20 O 7.816486 3.783559 3.696728 5.650713 6.916033 21 O 11.400750 8.183399 5.238173 9.783511 10.922163 22 O 12.484952 9.941365 7.001101 11.151492 12.072832 23 O 6.691123 3.924731 3.044936 5.079053 6.120757 24 O 9.508788 7.069830 3.525670 8.372173 9.428141 25 O 5.684347 2.769384 2.427292 4.455433 5.813538 26 O 7.716295 4.491925 1.451547 6.248213 7.547499 27 O 10.237941 7.546140 5.359702 8.710331 9.625453 28 O 9.173731 5.776784 3.712238 7.379878 8.535964 29 P 11.300995 8.997719 6.426566 10.021099 10.852275 30 P 7.580703 4.177429 2.641124 5.802489 7.011083 31 P 9.958169 7.021088 4.165837 8.454807 9.535596 32 H 1.087481 5.395520 7.635799 3.757263 3.270118 33 H 5.420166 1.080054 4.186560 3.177292 4.552256 34 H 7.816065 5.599564 1.093360 7.019906 8.220420 35 H 6.303346 4.252069 1.092329 5.434215 6.567191 36 H 7.421209 4.800175 2.149464 6.483002 7.813408 37 H 6.421528 5.536269 2.659683 6.449725 7.495896 38 H 4.248717 3.726573 2.985390 4.189593 5.149546 39 H 4.668742 3.086931 4.239464 4.065386 5.244181 40 H 3.831640 5.262832 9.050366 3.313706 2.035206 41 H 4.345285 4.095844 8.132018 2.625549 2.045754 42 H 7.424152 6.164213 3.895817 7.335025 8.480392 43 H 3.022885 4.358292 5.078383 4.077560 4.698880 44 H 11.106226 9.248355 7.549736 9.882678 10.471184 45 H 10.025596 8.211734 5.085826 9.136779 9.978083 46 H 7.712564 3.704211 4.443202 5.385492 6.554988 47 H 12.080306 9.029777 5.987580 10.541585 11.629226 6 7 8 9 10 6 C 0.000000 7 C 4.669625 0.000000 8 C 4.539079 1.544924 0.000000 9 C 3.107060 2.389066 1.538043 0.000000 10 C 2.551791 2.345356 2.370820 1.546645 0.000000 11 N 3.648693 8.005976 8.113565 6.701275 6.056241 12 N 2.681530 7.265969 6.942736 5.414477 5.191489 13 N 1.345343 5.182804 4.639294 3.107773 3.119281 14 N 2.295273 5.350348 5.843559 4.728681 3.662735 15 N 1.378961 3.495121 3.682734 2.529039 1.465436 16 O 5.179582 2.447511 1.415774 2.390588 2.910109 17 O 3.366081 3.646855 2.437533 1.390349 2.487894 18 O 10.503834 9.113023 9.957889 10.054325 10.204436 19 O 9.379084 7.480573 8.097518 8.345963 8.787730 20 O 5.708674 4.210778 5.625739 5.640483 4.765818 21 O 9.581740 6.536885 7.753655 8.394180 8.278263 22 O 11.001619 8.484854 9.420695 9.909587 10.088137 23 O 4.995008 4.089440 5.042794 4.797558 4.562291 24 O 7.947680 5.026874 5.893376 6.454433 6.731187 25 O 3.644429 1.440919 2.385393 2.369268 1.416718 26 O 5.748497 2.423667 3.819499 4.354767 4.063233 27 O 8.692754 6.804227 7.835027 8.051678 8.036270 28 O 7.281346 4.915635 6.231202 6.554585 6.212050 29 P 9.933225 7.935571 8.802071 9.089007 9.288161 30 P 5.639063 3.655037 4.943800 5.056122 4.615809 31 P 8.242819 5.587589 6.707540 7.167593 7.141586 32 H 3.212515 7.115967 6.368967 4.870739 5.144463 33 H 3.226887 3.826105 4.749531 4.142267 2.811755 34 H 6.180363 2.169020 2.887548 3.860615 4.282125 35 H 4.697079 2.179118 2.798465 2.993603 3.350916 36 H 5.561391 1.096121 2.187972 3.299598 3.097125 37 H 5.237459 2.212806 1.099410 2.191665 3.341804 38 H 3.037992 2.702137 2.149389 1.104192 2.149332 39 H 2.980692 2.952556 2.803338 2.175675 1.097070 40 H 4.416568 8.866899 8.881840 7.426343 6.906040 41 H 3.998034 7.999667 8.296913 6.976124 6.190870 42 H 6.097651 2.715254 1.949966 3.238542 3.739133 43 H 2.704031 4.276651 3.266861 1.910816 2.669848 44 H 10.008508 9.007328 9.766481 9.728321 9.914028 45 H 8.795107 6.595164 7.194319 7.535672 8.017255 46 H 5.676952 4.958738 6.285001 6.094629 5.166801 47 H 10.344182 7.346439 8.480542 9.124741 9.107757 11 12 13 14 15 11 N 0.000000 12 N 2.324020 0.000000 13 N 4.167797 2.410325 0.000000 14 N 3.071795 3.718557 3.589790 0.000000 15 N 4.626497 4.038530 2.456906 2.261564 0.000000 16 O 8.818219 7.548826 5.167916 6.572348 4.353651 17 O 6.884136 5.210686 2.818801 5.404778 3.264379 18 O 11.357239 11.734062 11.187029 9.865620 9.979152 19 O 10.917221 10.810505 9.869749 9.254459 8.826137 20 O 7.387064 7.900418 6.880660 4.547538 4.590466 21 O 11.457030 11.673955 10.433197 8.957279 8.544470 22 O 12.532952 12.703436 11.694922 10.513047 10.211803 23 O 6.721174 6.850733 5.886216 4.474061 4.256657 24 O 10.152080 9.943371 8.558034 7.868884 7.072115 25 O 6.842708 6.316839 4.416742 4.061238 2.321308 26 O 8.368482 8.189791 6.575820 5.576745 4.555903 27 O 10.029970 10.347794 9.496214 8.022169 7.944692 28 O 9.050711 9.362022 8.242411 6.503905 6.262072 29 P 11.277655 11.460035 10.602269 9.457814 9.265872 30 P 7.629465 7.810357 6.618752 4.984997 4.603413 31 P 10.103440 10.229975 9.043332 7.740299 7.308675 32 H 4.380695 2.057732 2.059978 5.117847 4.484689 33 H 5.203130 5.512931 4.506234 2.132236 2.142663 34 H 9.238587 8.557634 6.625541 6.712918 5.152545 35 H 7.554265 6.933508 5.210290 5.212510 3.821605 36 H 8.877130 8.205645 6.101288 6.096760 4.316399 37 H 8.734577 7.464599 5.198093 6.610076 4.513544 38 H 6.375171 5.159655 3.085269 4.542938 2.621449 39 H 6.410323 5.478178 3.396146 4.136571 2.098067 40 H 1.009251 2.501869 4.707668 4.067576 5.506606 41 H 1.008818 3.230959 4.767048 2.792727 4.727058 42 H 9.724581 8.499023 6.121249 7.372866 5.197256 43 H 6.052016 4.265427 1.907467 4.913201 2.986733 44 H 10.705103 11.068253 10.645497 9.417443 9.596130 45 H 10.619975 10.388256 9.266060 8.795642 8.173867 46 H 6.866436 7.633390 6.909985 4.200250 4.712704 47 H 12.145553 12.348658 11.149224 9.758992 9.361544 16 17 18 19 20 16 O 0.000000 17 O 2.697745 0.000000 18 O 11.297425 11.218495 0.000000 19 O 9.425329 9.433448 2.506812 0.000000 20 O 6.545066 6.977418 7.167926 6.724003 0.000000 21 O 8.789116 9.737415 4.578261 4.168344 4.802956 22 O 10.618680 11.144599 2.595935 2.657405 6.988913 23 O 6.333492 6.067204 5.772193 4.908898 2.631732 24 O 7.104035 7.694792 4.555661 2.851186 4.711489 25 O 3.069751 3.607356 9.427106 8.076679 3.664815 26 O 4.846290 5.735466 7.088341 5.817172 2.490853 27 O 9.108453 9.329156 2.561995 2.550912 4.766783 28 O 7.344866 7.930774 5.085402 4.574516 2.484736 29 P 10.092748 10.291034 1.589641 1.596894 6.386537 30 P 6.084755 6.427969 6.126325 5.303374 1.603484 31 P 7.883708 8.491577 4.065297 3.242244 4.046191 32 H 6.813872 4.189615 12.397312 11.093182 8.788452 33 H 5.429837 5.182647 9.317411 8.569123 2.909335 34 H 3.971220 5.063190 7.572991 5.696597 4.507770 35 H 4.167423 4.284807 7.206312 5.526558 3.883883 36 H 2.542521 4.413768 9.605513 8.001168 4.464303 37 H 2.086586 2.878133 9.636430 7.594078 6.149682 38 H 3.322526 2.077757 9.157630 7.463510 5.381021 39 H 2.786937 2.628726 11.261682 9.839709 5.491610 40 H 9.590671 7.495478 11.859690 11.455035 8.317047 41 H 9.049552 7.337211 10.918366 10.659613 6.857953 42 H 0.969527 3.599585 11.403484 9.468246 6.830644 43 H 3.614928 0.986464 11.335700 9.673223 7.120583 44 H 11.141666 10.836755 0.972857 2.546733 7.152108 45 H 8.499378 8.635208 3.343916 0.987911 6.213013 46 H 7.239819 7.381122 7.093654 6.915258 0.972823 47 H 9.546010 10.440609 4.109473 3.841000 5.717361 21 22 23 24 25 21 O 0.000000 22 O 2.863946 0.000000 23 O 4.848085 6.099868 0.000000 24 O 2.647508 3.528476 3.520836 0.000000 25 O 7.057795 9.081200 3.895266 5.766643 0.000000 26 O 4.256187 6.388475 2.640880 3.230465 2.811374 27 O 2.558506 2.562802 3.715500 2.560380 7.100271 28 O 2.463686 4.528333 2.627870 2.632361 5.060357 29 P 3.266905 1.480475 5.083720 3.111200 8.412270 30 P 4.017891 5.907353 1.473921 3.252573 3.557034 31 P 1.589026 3.092685 3.415699 1.486907 6.055502 32 H 12.178683 13.155031 7.531110 10.151923 6.458707 33 H 7.491913 9.462720 3.696095 6.658354 2.490104 34 H 5.014845 6.659904 3.783996 3.167635 3.378303 35 H 5.520218 6.921776 2.476543 3.497038 2.741084 36 H 6.540859 8.715145 4.834590 5.350073 2.053801 37 H 7.615879 9.036738 5.216771 5.533218 3.305870 38 H 7.910710 9.189681 4.065459 5.822696 2.732876 39 H 9.125558 11.062904 5.601724 7.685452 2.074228 40 H 12.251153 13.173611 7.491848 10.875972 7.753556 41 H 10.991998 12.114445 6.392476 9.890069 6.789578 42 H 8.633811 10.509181 6.727694 7.042993 3.613223 43 H 10.150601 11.477909 6.119306 8.111185 3.965860 44 H 5.169337 3.424112 5.494065 4.742098 9.253105 45 H 3.828887 2.977674 4.417131 2.013279 7.281649 46 H 5.276516 7.235595 2.719048 5.238678 4.251147 47 H 0.987823 2.033624 5.515296 2.969351 7.929026 26 27 28 29 30 26 O 0.000000 27 O 4.619454 0.000000 28 O 2.515757 2.536717 0.000000 29 P 5.908117 1.658424 4.068740 0.000000 30 P 1.588263 3.701308 1.659018 5.204382 0.000000 31 P 3.344885 1.637200 1.599350 2.752716 2.885257 32 H 8.500041 10.993885 10.027791 11.962654 8.452166 33 H 3.877176 7.109509 5.107884 8.634595 3.584227 34 H 2.046058 5.391536 4.003992 6.238569 3.332922 35 H 2.085563 5.122268 3.843075 6.141207 2.644844 36 H 2.667571 7.205716 5.149590 8.338150 4.103036 37 H 4.073771 7.657687 6.338778 8.441162 5.213873 38 H 4.124205 7.293461 6.056817 8.271467 4.586267 39 H 4.872910 9.043019 7.097611 10.316644 5.532248 40 H 9.251853 10.696562 9.877845 11.869613 8.487942 41 H 8.103941 9.576546 8.576365 10.883951 7.234966 42 H 4.938027 9.192294 7.426734 10.110155 6.328937 43 H 6.166558 9.532314 8.206097 10.526541 6.642012 44 H 7.115018 2.846947 5.268423 2.163446 6.075585 45 H 5.026450 2.597628 4.106025 2.136408 4.714086 46 H 3.345514 4.870288 2.925022 6.518224 2.150069 47 H 5.124090 2.615491 3.305518 2.800702 4.853175 31 32 33 34 35 31 P 0.000000 32 H 10.713322 0.000000 33 H 6.469262 6.437430 0.000000 34 H 4.077744 8.385867 5.267806 0.000000 35 H 4.210965 6.943283 4.141512 1.781951 0.000000 36 H 5.832666 8.051617 4.348092 2.473444 3.072837 37 H 6.550269 6.745802 5.602095 2.619111 2.775328 38 H 6.565913 4.747239 4.155276 3.644450 2.400678 39 H 8.079007 5.315492 3.322509 5.055045 4.356184 40 H 10.861977 4.481968 6.196166 10.038550 8.323291 41 H 9.699786 5.263750 4.872535 9.173302 7.507233 42 H 7.862698 7.755741 6.057349 3.877607 4.479511 43 H 8.832685 3.216420 5.078034 5.705519 4.665439 44 H 4.385959 11.745943 9.061836 7.572712 7.000373 45 H 2.770845 10.571942 7.984102 4.745214 4.700709 46 H 4.466595 8.723763 2.927960 5.300445 4.442397 47 H 2.124327 12.825960 8.383764 5.671684 6.191716 36 37 38 39 40 36 H 0.000000 37 H 2.797562 0.000000 38 H 3.761565 2.413612 0.000000 39 H 3.415663 3.859506 3.047814 0.000000 40 H 9.770601 9.446384 7.058584 7.253366 0.000000 41 H 8.826838 8.944886 6.625329 6.594224 1.741064 42 H 2.481046 2.295481 4.055227 3.637210 10.512102 43 H 5.120751 3.724314 2.293257 2.836079 6.609037 44 H 9.598655 9.449309 8.776578 10.991141 11.153456 45 H 7.091864 6.670381 6.703077 9.047887 11.205194 46 H 5.315381 6.822223 5.754532 5.904918 7.774785 47 H 7.380114 8.247564 8.582287 9.984451 12.901187 41 42 43 44 45 41 H 0.000000 42 H 9.916937 0.000000 43 H 6.581793 4.544693 0.000000 44 H 10.300346 11.321272 10.884642 0.000000 45 H 10.399790 8.510994 8.938984 3.392925 0.000000 46 H 6.246775 7.607454 7.400679 7.006620 6.517502 47 H 11.686917 9.367934 10.852901 4.824018 3.663582 46 47 46 H 0.000000 47 H 6.129534 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.691569 -1.465826 -1.728779 2 6 0 2.992169 -0.672706 1.603879 3 6 0 -0.121211 2.068488 -0.170039 4 6 0 4.286005 -1.934191 0.492523 5 6 0 5.076953 -2.954009 -0.076841 6 6 0 4.295117 -0.704632 -0.173135 7 6 0 1.177279 2.746389 0.245118 8 6 0 2.058561 3.167668 -0.951819 9 6 0 2.949846 1.927109 -1.131261 10 6 0 3.180996 1.531632 0.345993 11 7 0 5.178059 -4.184322 0.478883 12 7 0 5.774493 -2.691686 -1.199619 13 7 0 4.984860 -0.416234 -1.291629 14 7 0 3.461774 -1.897585 1.601881 15 7 0 3.445531 0.104923 0.550992 16 8 0 2.893645 4.261689 -0.619904 17 8 0 4.096749 2.195770 -1.869843 18 8 0 -5.959499 -2.732045 -1.204143 19 8 0 -4.810471 -0.862505 -2.416028 20 8 0 -0.573174 -0.145831 2.755422 21 8 0 -5.020094 0.968236 1.322894 22 8 0 -6.690322 -0.310395 -0.620718 23 8 0 -0.679422 -0.897248 0.235483 24 8 0 -3.434200 1.037608 -0.795933 25 8 0 1.977568 1.838842 1.027516 26 8 0 -0.825328 1.620887 1.017758 27 8 0 -4.381269 -1.174387 0.079101 28 8 0 -2.735931 0.073901 1.552047 29 15 0 -5.586340 -1.193550 -1.060112 30 15 0 -1.103118 0.075724 1.258347 31 15 0 -3.858761 0.333875 0.443180 32 1 0 6.271840 -1.302527 -2.633894 33 1 0 2.301909 -0.261290 2.325540 34 1 0 -0.788369 2.774844 -0.671433 35 1 0 0.058216 1.214593 -0.827194 36 1 0 0.947389 3.609495 0.880477 37 1 0 1.469434 3.370807 -1.857560 38 1 0 2.333495 1.133267 -1.588606 39 1 0 4.015555 2.113601 0.756343 40 1 0 5.641259 -4.909218 -0.048903 41 1 0 4.547410 -4.442572 1.222726 42 1 0 2.343715 5.058642 -0.570674 43 1 0 4.594019 1.344833 -1.911563 44 1 0 -5.270293 -3.249224 -1.655776 45 1 0 -4.223097 -0.081332 -2.272045 46 1 0 -0.438374 -1.092040 2.936811 47 1 0 -5.883587 0.815987 0.867928 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2025014 0.0583704 0.0522058 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4068.9252717079 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67196246 A.U. after 11 cycles Convg = 0.8398D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001103260 RMS 0.000164856 Step number 68 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.90D+00 RLast= 1.51D-01 DXMaxT set to 5.66D-01 Eigenvalues --- 0.00079 0.00156 0.00287 0.00515 0.00567 Eigenvalues --- 0.00617 0.00765 0.00815 0.00985 0.01343 Eigenvalues --- 0.01918 0.01979 0.02110 0.02142 0.02250 Eigenvalues --- 0.02258 0.02385 0.02583 0.02807 0.02868 Eigenvalues --- 0.03053 0.03345 0.03357 0.03826 0.03954 Eigenvalues --- 0.04331 0.04649 0.05241 0.05308 0.05319 Eigenvalues --- 0.05500 0.05617 0.05845 0.05896 0.06090 Eigenvalues --- 0.06409 0.06562 0.06689 0.07450 0.07655 Eigenvalues --- 0.07957 0.09641 0.10406 0.12027 0.12945 Eigenvalues --- 0.13624 0.14033 0.14317 0.14772 0.14921 Eigenvalues --- 0.15382 0.15522 0.15789 0.15952 0.15997 Eigenvalues --- 0.16005 0.16041 0.16213 0.16226 0.16287 Eigenvalues --- 0.16511 0.16765 0.17285 0.17342 0.17848 Eigenvalues --- 0.18810 0.19215 0.20020 0.20848 0.21031 Eigenvalues --- 0.22235 0.22725 0.23547 0.23713 0.23852 Eigenvalues --- 0.24008 0.24609 0.24967 0.25047 0.25361 Eigenvalues --- 0.25862 0.26436 0.28233 0.28428 0.29191 Eigenvalues --- 0.29807 0.32711 0.33937 0.34087 0.34181 Eigenvalues --- 0.34272 0.34460 0.34627 0.36329 0.38884 Eigenvalues --- 0.39026 0.40058 0.41181 0.42566 0.43349 Eigenvalues --- 0.44050 0.44333 0.45242 0.46178 0.48058 Eigenvalues --- 0.50140 0.51131 0.51200 0.51705 0.52471 Eigenvalues --- 0.53527 0.53712 0.55323 0.56183 0.57117 Eigenvalues --- 0.61322 0.62251 0.64527 0.65887 0.67925 Eigenvalues --- 0.75107 0.76917 0.78227 0.78670 0.79536 Eigenvalues --- 0.90903 0.93575 0.97335 0.98163 0.98850 Eigenvalues --- 0.99429 0.99557 1.00822 1.03050 1.16571 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.33977 -0.02418 -0.32648 -0.08818 -0.02461 DIIS coeff's: -0.41781 0.26190 0.19568 0.05543 0.02847 Cosine: 0.626 > 0.500 Length: 1.791 GDIIS step was calculated using 10 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.04054724 RMS(Int)= 0.00013711 Iteration 2 RMS(Cart)= 0.00044351 RMS(Int)= 0.00002167 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002167 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52801 0.00002 0.00008 -0.00000 0.00008 2.52809 R2 2.52982 0.00006 0.00009 0.00005 0.00014 2.52996 R3 2.05504 0.00002 -0.00008 0.00003 -0.00005 2.05499 R4 2.47897 0.00002 0.00018 -0.00007 0.00011 2.47909 R5 2.61767 0.00019 0.00014 0.00033 0.00047 2.61814 R6 2.04101 0.00004 0.00003 0.00007 0.00009 2.04110 R7 2.87709 0.00025 -0.00102 0.00086 -0.00016 2.87693 R8 2.74303 -0.00049 0.00033 -0.00019 0.00014 2.74317 R9 2.06615 0.00003 0.00025 -0.00011 0.00013 2.06628 R10 2.06420 0.00010 -0.00039 0.00043 0.00004 2.06424 R11 2.66566 -0.00001 -0.00004 0.00002 -0.00002 2.66563 R12 2.64224 0.00003 0.00016 -0.00015 0.00001 2.64225 R13 2.61259 -0.00004 -0.00014 -0.00006 -0.00019 2.61240 R14 2.55827 0.00001 -0.00020 0.00005 -0.00015 2.55812 R15 2.54658 -0.00002 -0.00007 0.00006 -0.00001 2.54657 R16 2.54233 0.00012 0.00040 -0.00015 0.00025 2.54258 R17 2.60586 0.00002 0.00009 -0.00004 0.00005 2.60591 R18 2.91948 -0.00001 0.00016 0.00021 0.00038 2.91986 R19 2.72294 0.00001 -0.00027 -0.00010 -0.00035 2.72259 R20 2.07137 0.00006 0.00021 0.00003 0.00023 2.07160 R21 2.90648 -0.00025 -0.00028 -0.00034 -0.00063 2.90585 R22 2.67543 -0.00004 -0.00052 0.00017 -0.00035 2.67508 R23 2.07758 0.00000 0.00008 -0.00002 0.00007 2.07765 R24 2.92274 0.00001 0.00033 0.00011 0.00043 2.92317 R25 2.62738 -0.00002 -0.00037 0.00061 0.00024 2.62761 R26 2.08662 -0.00019 0.00018 -0.00041 -0.00023 2.08639 R27 2.76927 -0.00010 0.00040 -0.00028 0.00011 2.76939 R28 2.67721 0.00014 0.00008 0.00011 0.00020 2.67741 R29 2.07316 -0.00003 -0.00000 -0.00014 -0.00014 2.07302 R30 1.90721 0.00004 -0.00016 0.00004 -0.00011 1.90709 R31 1.90639 0.00005 -0.00010 0.00004 -0.00006 1.90633 R32 1.83214 -0.00003 0.00008 -0.00003 0.00004 1.83218 R33 1.86415 -0.00017 -0.00033 0.00002 -0.00032 1.86383 R34 3.00399 -0.00030 -0.00085 -0.00051 -0.00136 3.00263 R35 1.83843 0.00007 -0.00018 0.00002 -0.00015 1.83828 R36 3.01769 0.00057 0.00034 0.00010 0.00044 3.01813 R37 1.86688 0.00018 -0.00024 -0.00018 -0.00042 1.86647 R38 3.03015 -0.00038 -0.00049 -0.00048 -0.00097 3.02918 R39 1.83837 -0.00007 -0.00041 -0.00001 -0.00042 1.83795 R40 3.00282 -0.00060 -0.00059 -0.00068 -0.00127 3.00155 R41 1.86671 0.00015 0.00064 0.00029 0.00093 1.86765 R42 2.79769 0.00015 0.00029 0.00018 0.00047 2.79817 R43 2.78531 -0.00006 -0.00034 0.00002 -0.00032 2.78498 R44 2.80985 -0.00002 0.00014 -0.00019 -0.00004 2.80981 R45 3.00138 -0.00057 -0.00005 -0.00048 -0.00053 3.00085 R46 3.13397 -0.00110 -0.00068 -0.00145 -0.00212 3.13184 R47 3.09386 0.00110 0.00115 0.00062 0.00177 3.09563 R48 3.13509 0.00059 0.00144 0.00012 0.00156 3.13665 R49 3.02233 0.00037 -0.00003 0.00051 0.00047 3.02281 A1 2.24209 -0.00001 0.00006 -0.00009 -0.00002 2.24206 A2 2.01944 -0.00001 -0.00014 0.00006 -0.00007 2.01937 A3 2.02165 0.00002 0.00007 0.00002 0.00010 2.02175 A4 1.98871 -0.00007 -0.00027 0.00006 -0.00021 1.98850 A5 2.19627 -0.00006 -0.00016 -0.00034 -0.00050 2.19577 A6 2.09809 0.00013 0.00042 0.00028 0.00070 2.09879 A7 1.90485 -0.00032 -0.00384 0.00002 -0.00383 1.90102 A8 1.93671 0.00021 0.00140 0.00071 0.00210 1.93882 A9 1.95198 0.00006 0.00033 -0.00058 -0.00023 1.95175 A10 1.85301 0.00006 0.00184 0.00063 0.00246 1.85547 A11 1.90808 0.00009 0.00018 -0.00069 -0.00050 1.90757 A12 1.90643 -0.00011 0.00014 -0.00006 0.00008 1.90651 A13 2.02634 -0.00002 0.00013 -0.00003 0.00010 2.02644 A14 2.31489 -0.00001 -0.00020 -0.00000 -0.00021 2.31469 A15 1.94187 0.00003 0.00005 0.00005 0.00010 1.94196 A16 2.13319 0.00000 -0.00005 -0.00006 -0.00011 2.13308 A17 2.07807 0.00003 -0.00003 0.00003 0.00001 2.07808 A18 2.07175 -0.00003 0.00007 0.00003 0.00010 2.07186 A19 2.19895 0.00001 -0.00015 0.00004 -0.00010 2.19885 A20 1.83615 -0.00000 -0.00014 0.00014 0.00000 1.83615 A21 2.24798 -0.00001 0.00028 -0.00018 0.00010 2.24808 A22 1.97867 -0.00002 -0.00019 0.00108 0.00085 1.97953 A23 1.91910 -0.00004 0.00027 -0.00119 -0.00096 1.91815 A24 1.90688 -0.00002 0.00021 -0.00072 -0.00049 1.90639 A25 1.85002 0.00002 -0.00003 0.00031 0.00036 1.85038 A26 1.93264 0.00005 -0.00067 0.00060 -0.00008 1.93256 A27 1.87307 0.00001 0.00045 -0.00013 0.00029 1.87336 A28 1.77319 0.00005 -0.00027 0.00061 0.00041 1.77360 A29 1.94502 0.00003 0.00042 -0.00004 0.00038 1.94540 A30 1.96383 0.00002 0.00082 -0.00057 0.00022 1.96405 A31 1.88475 -0.00009 -0.00070 -0.00005 -0.00077 1.88398 A32 1.94276 -0.00002 -0.00036 0.00025 -0.00014 1.94262 A33 1.94597 0.00000 -0.00001 -0.00012 -0.00011 1.94586 A34 1.75322 0.00003 0.00062 0.00002 0.00072 1.75394 A35 1.96508 0.00001 0.00031 0.00013 0.00041 1.96548 A36 1.88046 -0.00001 0.00012 -0.00063 -0.00052 1.87994 A37 2.01918 -0.00004 -0.00036 0.00018 -0.00021 2.01897 A38 1.87046 0.00003 0.00003 0.00002 0.00004 1.87050 A39 1.95989 -0.00002 -0.00059 0.00020 -0.00038 1.95952 A40 1.99274 -0.00027 -0.00144 0.00023 -0.00124 1.99150 A41 1.85154 -0.00002 0.00017 0.00012 0.00039 1.85193 A42 1.91273 0.00011 0.00075 -0.00022 0.00052 1.91325 A43 1.87251 0.00024 0.00030 0.00086 0.00111 1.87362 A44 1.90372 -0.00000 0.00026 -0.00040 -0.00012 1.90361 A45 1.92967 -0.00005 -0.00005 -0.00059 -0.00065 1.92902 A46 2.06275 0.00000 0.00050 0.00001 0.00056 2.06331 A47 2.08132 0.00003 0.00040 0.00000 0.00045 2.08177 A48 2.08132 -0.00001 0.00035 0.00004 0.00045 2.08177 A49 2.06673 0.00003 0.00006 -0.00003 0.00002 2.06676 A50 1.95418 -0.00003 -0.00008 0.00008 -0.00001 1.95417 A51 1.81251 0.00004 0.00017 -0.00004 0.00013 1.81264 A52 1.84545 -0.00000 0.00020 -0.00021 -0.00001 1.84544 A53 2.20656 0.00011 0.00019 0.00008 0.00027 2.20683 A54 2.22600 -0.00011 0.00025 0.00005 0.00029 2.22629 A55 1.88865 -0.00005 0.00032 -0.00048 -0.00016 1.88849 A56 1.84586 -0.00015 -0.00162 0.00168 0.00006 1.84592 A57 1.97172 0.00010 -0.00067 0.00121 0.00054 1.97226 A58 1.90609 0.00035 0.00122 0.00043 0.00165 1.90774 A59 1.93293 -0.00014 0.00091 0.00024 0.00115 1.93407 A60 1.89901 -0.00002 -0.00005 -0.00012 -0.00017 1.89884 A61 1.92533 -0.00009 0.00003 -0.00015 0.00010 1.92544 A62 2.10457 0.00007 0.00114 0.00080 0.00194 2.10651 A63 1.97720 -0.00027 -0.00114 0.00120 0.00005 1.97725 A64 2.17493 -0.00008 0.00243 -0.00035 0.00208 2.17700 A65 1.81085 -0.00009 -0.00080 -0.00014 -0.00094 1.80991 A66 2.01439 0.00012 -0.00028 0.00015 -0.00013 2.01425 A67 1.81728 0.00010 0.00092 0.00089 0.00181 1.81909 A68 2.08363 -0.00005 -0.00001 0.00001 -0.00000 2.08362 A69 1.80064 0.00013 0.00031 -0.00004 0.00027 1.80091 A70 1.90825 -0.00018 0.00006 -0.00074 -0.00068 1.90757 A71 2.05072 -0.00002 0.00034 0.00082 0.00116 2.05188 A72 1.79061 -0.00005 -0.00125 -0.00056 -0.00181 1.78879 A73 1.73132 0.00010 -0.00020 -0.00068 -0.00088 1.73044 A74 2.07923 -0.00000 -0.00074 0.00022 -0.00052 2.07871 A75 1.98783 0.00008 0.00043 -0.00025 0.00018 1.98801 A76 1.77218 -0.00011 0.00156 0.00024 0.00181 1.77399 A77 2.07270 0.00013 -0.00094 0.00094 0.00000 2.07270 A78 1.83137 -0.00039 -0.00027 -0.00043 -0.00070 1.83067 A79 1.76619 -0.00001 0.00119 -0.00080 0.00039 1.76658 A80 1.91965 0.00006 -0.00038 0.00006 -0.00032 1.91933 A81 2.04233 -0.00016 0.00072 -0.00083 -0.00011 2.04222 A82 1.80132 0.00037 -0.00027 0.00109 0.00082 1.80214 D1 -0.00370 0.00001 0.00005 0.00061 0.00066 -0.00304 D2 -3.14157 -0.00001 -0.00045 0.00040 -0.00005 3.14157 D3 0.00035 -0.00001 -0.00017 -0.00025 -0.00042 -0.00007 D4 3.13822 0.00001 0.00033 -0.00004 0.00029 3.13851 D5 0.01123 0.00002 0.00070 -0.00083 -0.00013 0.01111 D6 3.13636 0.00000 0.00004 -0.00102 -0.00098 3.13538 D7 -0.01402 -0.00003 0.00002 0.00060 0.00062 -0.01340 D8 -3.05269 -0.00001 -0.00633 0.00135 -0.00498 -3.05767 D9 -3.14017 -0.00001 0.00065 0.00078 0.00144 -3.13873 D10 0.10435 0.00001 -0.00570 0.00153 -0.00417 0.10018 D11 3.06559 -0.00001 0.00603 0.00111 0.00716 3.07275 D12 0.99833 -0.00000 0.00601 0.00083 0.00681 1.00514 D13 -1.05309 0.00002 0.00518 0.00212 0.00730 -1.04579 D14 -1.18154 -0.00000 0.00674 0.00230 0.00907 -1.17246 D15 3.03439 0.00000 0.00672 0.00203 0.00872 3.04311 D16 0.98297 0.00003 0.00589 0.00331 0.00921 0.99218 D17 0.95207 0.00005 0.00816 0.00233 0.01052 0.96259 D18 -1.11519 0.00006 0.00814 0.00206 0.01017 -1.10502 D19 3.11658 0.00008 0.00732 0.00334 0.01066 3.12724 D20 -2.04893 0.00004 -0.03438 -0.00190 -0.03627 -2.08520 D21 2.14566 -0.00008 -0.03500 -0.00311 -0.03812 2.10754 D22 0.09113 -0.00003 -0.03627 -0.00304 -0.03931 0.05182 D23 3.12007 -0.00002 0.00016 -0.00047 -0.00030 3.11977 D24 -0.00180 -0.00000 0.00039 -0.00049 -0.00010 -0.00190 D25 -0.03722 0.00003 -0.00229 0.00144 -0.00085 -0.03807 D26 3.12409 0.00004 -0.00206 0.00141 -0.00065 3.12344 D27 -0.00171 0.00000 -0.00057 0.00091 0.00035 -0.00136 D28 3.12525 0.00002 -0.00072 0.00109 0.00036 3.12561 D29 -3.13091 -0.00003 0.00137 -0.00059 0.00078 -3.13012 D30 -0.00395 -0.00001 0.00122 -0.00042 0.00080 -0.00315 D31 -3.13069 -0.00005 0.00118 -0.00108 0.00010 -3.13058 D32 -0.00422 -0.00001 -0.00118 0.00075 -0.00043 -0.00465 D33 2.97906 0.00003 0.00149 0.00014 0.00162 2.98068 D34 0.19850 -0.00003 -0.00286 -0.00002 -0.00288 0.19563 D35 -0.18219 0.00002 0.00127 0.00016 0.00142 -0.18077 D36 -2.96274 -0.00005 -0.00309 0.00000 -0.00308 -2.96582 D37 0.00421 -0.00000 -0.00016 -0.00018 -0.00034 0.00387 D38 -3.11836 0.00001 0.00006 -0.00020 -0.00014 -3.11851 D39 0.00241 0.00000 0.00044 -0.00055 -0.00011 0.00230 D40 -3.12106 -0.00002 0.00064 -0.00077 -0.00013 -3.12118 D41 0.01009 0.00003 -0.00073 -0.00008 -0.00082 0.00927 D42 3.04724 0.00002 0.00571 -0.00084 0.00487 3.05210 D43 3.13648 0.00005 -0.00090 0.00010 -0.00080 3.13568 D44 -0.10955 0.00004 0.00554 -0.00067 0.00488 -0.10467 D45 -1.59699 0.00001 0.00125 -0.00189 -0.00063 -1.59762 D46 2.68275 0.00007 0.00202 -0.00213 -0.00012 2.68263 D47 0.48213 0.00003 0.00104 -0.00150 -0.00045 0.48168 D48 0.50978 -0.00003 0.00145 -0.00252 -0.00107 0.50872 D49 -1.49366 0.00003 0.00222 -0.00276 -0.00055 -1.49422 D50 2.58890 -0.00001 0.00124 -0.00213 -0.00088 2.58802 D51 2.53579 0.00002 0.00162 -0.00220 -0.00056 2.53523 D52 0.53234 0.00008 0.00239 -0.00245 -0.00005 0.53230 D53 -1.66827 0.00003 0.00142 -0.00181 -0.00038 -1.66865 D54 2.01430 0.00005 -0.00353 0.00373 0.00020 2.01450 D55 -0.13064 0.00008 -0.00344 0.00292 -0.00050 -0.13114 D56 -2.19658 0.00000 -0.00287 0.00213 -0.00074 -2.19732 D57 -0.66016 -0.00000 0.00081 0.00141 0.00220 -0.65796 D58 -2.81838 0.00002 0.00069 0.00112 0.00180 -2.81658 D59 1.29417 0.00004 0.00115 0.00123 0.00238 1.29654 D60 1.38747 0.00002 0.00089 0.00163 0.00251 1.38998 D61 -0.77075 0.00004 0.00077 0.00134 0.00211 -0.76864 D62 -2.94139 0.00006 0.00123 0.00145 0.00269 -2.93870 D63 -2.75423 -0.00005 0.00018 0.00162 0.00177 -2.75246 D64 1.37074 -0.00003 0.00006 0.00132 0.00137 1.37211 D65 -0.79990 -0.00001 0.00051 0.00144 0.00195 -0.79796 D66 -1.28060 0.00003 0.00664 0.00374 0.01042 -1.27018 D67 3.06934 0.00000 0.00713 0.00307 0.01016 3.07950 D68 0.92982 0.00008 0.00806 0.00287 0.01093 0.94074 D69 2.67008 0.00016 -0.00315 0.00153 -0.00161 2.66847 D70 0.61174 0.00003 -0.00281 0.00026 -0.00253 0.60921 D71 -1.47186 0.00005 -0.00325 0.00100 -0.00225 -1.47411 D72 -1.49286 0.00018 -0.00254 0.00180 -0.00074 -1.49359 D73 2.73200 0.00004 -0.00220 0.00053 -0.00166 2.73034 D74 0.64839 0.00006 -0.00264 0.00127 -0.00138 0.64701 D75 0.70805 0.00015 -0.00355 0.00221 -0.00135 0.70670 D76 -1.35028 0.00002 -0.00322 0.00094 -0.00227 -1.35256 D77 2.84930 0.00004 -0.00366 0.00168 -0.00199 2.84730 D78 3.12814 0.00007 0.00365 0.00205 0.00572 3.13387 D79 1.12588 0.00005 0.00287 0.00180 0.00464 1.13052 D80 -1.02882 0.00005 0.00360 0.00146 0.00507 -1.02375 D81 -2.47616 -0.00005 0.00213 -0.00047 0.00163 -2.47454 D82 0.79047 -0.00004 -0.00559 0.00046 -0.00516 0.78530 D83 -0.42986 -0.00007 0.00169 0.00039 0.00212 -0.42774 D84 2.83677 -0.00006 -0.00602 0.00132 -0.00467 2.83210 D85 1.66088 0.00000 0.00195 -0.00004 0.00191 1.66279 D86 -1.35568 0.00002 -0.00576 0.00089 -0.00488 -1.36056 D87 -0.30734 -0.00004 0.00404 -0.00199 0.00204 -0.30530 D88 -2.44398 0.00016 0.00548 -0.00279 0.00269 -2.44129 D89 1.76512 0.00005 0.00502 -0.00249 0.00254 1.76766 D90 0.63314 -0.00008 -0.01632 -0.00781 -0.02413 0.60901 D91 2.94567 -0.00014 -0.01725 -0.00780 -0.02505 2.92062 D92 -1.24596 -0.00023 -0.01670 -0.00801 -0.02471 -1.27068 D93 -2.72782 -0.00009 -0.00123 -0.00246 -0.00369 -2.73152 D94 1.28365 -0.00012 -0.00008 -0.00255 -0.00262 1.28103 D95 -0.83630 0.00004 -0.00039 -0.00156 -0.00195 -0.83826 D96 -0.52912 -0.00017 0.01437 -0.01183 0.00255 -0.52657 D97 -2.84581 -0.00011 0.01626 -0.01226 0.00400 -2.84181 D98 1.62029 -0.00001 0.01496 -0.01220 0.00275 1.62304 D99 1.30704 0.00006 0.00462 0.00430 0.00892 1.31596 D100 -0.84595 0.00022 0.00599 0.00393 0.00992 -0.83603 D101 -2.71499 -0.00007 0.00596 0.00315 0.00911 -2.70587 D102 2.26163 0.00007 0.00805 -0.00065 0.00741 2.26904 D103 -0.03815 0.00015 0.00934 -0.00143 0.00791 -0.03023 D104 -2.23635 0.00013 0.00795 -0.00144 0.00650 -2.22985 D105 -3.10584 -0.00010 -0.00012 0.00061 0.00049 -3.10535 D106 1.29067 -0.00008 0.00033 0.00049 0.00082 1.29148 D107 -0.94392 0.00000 0.00011 0.00092 0.00104 -0.94288 D108 1.28760 0.00001 -0.00532 0.00064 -0.00468 1.28292 D109 -0.96063 0.00008 -0.00373 -0.00028 -0.00401 -0.96464 D110 3.13073 0.00001 -0.00422 0.00001 -0.00421 3.12652 D111 3.08261 -0.00029 -0.00738 0.00267 -0.00471 3.07790 D112 -1.00699 -0.00021 -0.00688 0.00308 -0.00379 -1.01078 D113 1.25035 -0.00024 -0.00636 0.00338 -0.00299 1.24736 D114 -2.63666 -0.00029 -0.00185 -0.00895 -0.01080 -2.64745 D115 -0.35641 -0.00024 -0.00159 -0.00895 -0.01054 -0.36695 D116 1.75399 0.00001 -0.00185 -0.00856 -0.01041 1.74358 Item Value Threshold Converged? Maximum Force 0.001103 0.002500 YES RMS Force 0.000165 0.001667 YES Maximum Displacement 0.146715 0.010000 NO RMS Displacement 0.040461 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361770 0.000000 3 C 6.973448 4.507774 0.000000 4 C 2.670088 2.121503 5.983820 0.000000 5 C 2.306848 3.517906 7.221047 1.410591 0.000000 6 C 2.224918 2.203948 5.210331 1.398219 2.383395 7 C 6.479168 4.102267 1.522406 5.622059 6.911141 8 C 5.934979 4.706237 2.564168 5.748361 6.877423 9 C 4.399132 3.773115 3.222460 4.393744 5.424163 10 C 4.426812 2.545451 3.384478 3.641012 4.888597 11 N 3.539463 4.286360 8.213167 2.420390 1.353701 12 N 1.337807 4.436037 7.639864 2.377535 1.347585 13 N 1.338796 3.524653 5.784253 2.444604 2.815129 14 N 4.031309 1.311876 5.624657 1.382422 2.557697 15 N 3.565223 1.385462 4.132978 2.206338 3.523238 16 O 6.469120 5.415673 3.755830 6.447976 7.558678 17 O 3.993879 4.638073 4.551308 4.759864 5.538224 18 O 11.830573 9.686141 7.616091 10.520887 11.215441 19 O 10.639718 8.854785 5.958127 9.709876 10.486319 20 O 7.847324 3.822168 3.698430 5.683838 6.946339 21 O 11.453741 8.228052 5.248742 9.839383 10.983933 22 O 12.564561 10.001983 7.000097 11.232755 12.165780 23 O 6.759398 3.996114 3.046242 5.151035 6.188855 24 O 9.570170 7.118313 3.522633 8.435060 9.497839 25 O 5.684505 2.770856 2.426257 4.456050 5.813930 26 O 7.717950 4.493870 1.451621 6.249685 7.548603 27 O 10.313876 7.613787 5.350081 8.793491 9.716537 28 O 9.223174 5.825557 3.712523 7.434471 8.592928 29 P 11.389076 9.068371 6.418481 10.113124 10.956101 30 P 7.620444 4.221981 2.642395 5.845232 7.051933 31 P 10.018282 7.073483 4.165469 8.519072 9.605578 32 H 1.087455 5.395856 7.630544 3.757275 3.270097 33 H 5.420646 1.080104 4.184434 3.177297 4.552133 34 H 7.804246 5.595404 1.093430 7.010009 8.207997 35 H 6.293538 4.237687 1.092350 5.418396 6.550708 36 H 7.419869 4.801877 2.149124 6.482970 7.812765 37 H 6.414313 5.534247 2.661011 6.443926 7.488487 38 H 4.240265 3.724489 2.988084 4.182782 5.141215 39 H 4.671810 3.087933 4.239367 4.067947 5.247356 40 H 3.832107 5.262794 9.041616 3.313829 2.035417 41 H 4.345597 4.095448 8.123740 2.625521 2.045920 42 H 7.423360 6.161982 3.893052 7.333117 8.478752 43 H 3.020845 4.359497 5.079438 4.077047 4.697650 44 H 11.222067 9.350767 7.541124 10.009853 10.612820 45 H 10.117576 8.283609 5.079020 9.230469 10.083000 46 H 7.759689 3.762953 4.444906 5.437739 6.603331 47 H 12.139886 9.077855 5.999138 10.602986 11.697787 6 7 8 9 10 6 C 0.000000 7 C 4.667750 0.000000 8 C 4.536589 1.545123 0.000000 9 C 3.104247 2.389360 1.537708 0.000000 10 C 2.552054 2.345371 2.371448 1.546875 0.000000 11 N 3.648622 8.002676 8.109549 6.697456 6.056502 12 N 2.681651 7.262708 6.938494 5.410500 5.191948 13 N 1.345477 5.180586 4.636126 3.104448 3.119659 14 N 2.295271 5.348879 5.841747 4.726582 3.663174 15 N 1.378988 3.494908 3.682275 2.528269 1.465497 16 O 5.179843 2.447844 1.415589 2.389498 2.911688 17 O 3.364380 3.647109 2.437679 1.390474 2.488032 18 O 10.591128 9.107836 9.954822 10.087153 10.246919 19 O 9.464152 7.472336 8.092385 8.380156 8.827548 20 O 5.742807 4.228750 5.645459 5.667120 4.799069 21 O 9.629367 6.536252 7.755384 8.417839 8.300277 22 O 11.069731 8.477364 9.416555 9.937657 10.117227 23 O 5.068483 4.115412 5.074674 4.850290 4.623410 24 O 8.002280 5.015680 5.886776 6.478567 6.754444 25 O 3.644910 1.440732 2.385731 2.369880 1.416823 26 O 5.750589 2.420355 3.818139 4.357579 4.063548 27 O 8.762815 6.800292 7.833658 8.080253 8.071760 28 O 7.329595 4.918738 6.237295 6.580016 6.240617 29 P 10.010582 7.928891 8.798363 9.119903 9.324342 30 P 5.681729 3.669961 4.961166 5.086851 4.651733 31 P 8.298130 5.583562 6.706943 7.193130 7.168601 32 H 3.212697 7.113007 6.364848 4.867081 5.145009 33 H 3.227324 3.827697 4.751108 4.143162 2.812874 34 H 6.172218 2.170504 2.886059 3.857988 4.280683 35 H 4.686231 2.178893 2.803675 2.997205 3.346899 36 H 5.561138 1.096245 2.188183 3.299709 3.097678 37 H 5.232755 2.213167 1.099446 2.191297 3.342019 38 H 3.031936 2.703322 2.148619 1.104071 2.149478 39 H 2.982654 2.953280 2.805617 2.176202 1.096994 40 H 4.416905 8.863580 8.877731 7.422730 6.906585 41 H 3.998126 7.996809 8.293459 6.972954 6.191044 42 H 6.095983 2.710631 1.949710 3.237857 3.737057 43 H 2.703782 4.277363 3.266762 1.910847 2.671982 44 H 10.114319 9.011424 9.770115 9.770497 9.971692 45 H 8.876003 6.587689 7.189912 7.570154 8.055724 46 H 5.728394 4.981651 6.311392 6.131016 5.213115 47 H 10.396810 7.346805 8.483592 9.151432 9.132487 11 12 13 14 15 11 N 0.000000 12 N 2.324015 0.000000 13 N 4.167801 2.410414 0.000000 14 N 3.071342 3.718384 3.589864 0.000000 15 N 4.626367 4.038664 2.457108 2.261671 0.000000 16 O 8.818830 7.548386 5.166996 6.574332 4.354847 17 O 6.881901 5.208293 2.816509 5.403598 3.263784 18 O 11.490759 11.849534 11.271163 9.967372 10.051028 19 O 11.040372 10.922031 9.953442 9.348342 8.895404 20 O 7.414816 7.930385 6.912948 4.582004 4.627352 21 O 11.524289 11.734108 10.479252 9.011701 8.584657 22 O 12.635892 12.795037 11.762032 10.590078 10.266541 23 O 6.784115 6.918268 5.956225 4.543340 4.330287 24 O 10.226582 10.012207 8.611496 7.928174 7.117207 25 O 6.842998 6.317060 4.416975 4.062323 2.322387 26 O 8.369049 8.191094 6.577975 5.578003 4.558828 27 O 10.129730 10.434914 9.562518 8.104332 8.004501 28 O 9.110675 9.416596 8.287791 6.558923 6.306116 29 P 11.392202 11.561342 10.677432 9.546037 9.329398 30 P 7.668498 7.850452 6.659044 5.027761 4.647361 31 P 10.178778 10.297790 9.096300 7.803047 7.356051 32 H 4.380657 2.057700 2.060082 5.117798 4.484958 33 H 5.202530 5.513055 4.506926 2.132064 2.143349 34 H 9.225222 8.544496 6.616398 6.705050 5.148887 35 H 7.535344 6.919840 5.203096 5.194728 3.812893 36 H 8.876492 8.204457 6.100307 6.097753 4.317307 37 H 8.726622 7.456663 5.192605 6.605613 4.511939 38 H 6.366705 5.150752 3.078246 4.537985 2.619823 39 H 6.413466 5.481514 3.398416 4.138748 2.097977 40 H 1.009190 2.502288 4.708132 4.067249 5.506853 41 H 1.008788 3.231254 4.767311 2.792154 4.727010 42 H 9.722678 8.497882 6.120276 7.370675 5.195124 43 H 6.050717 4.263625 1.905989 4.913410 2.987900 44 H 10.863272 11.203295 10.745443 9.542824 9.686206 45 H 10.733156 10.491998 9.345578 8.883810 8.240464 46 H 6.911844 7.680298 6.958225 4.256120 4.766143 47 H 12.220266 12.416050 11.200816 9.817960 9.405491 16 17 18 19 20 16 O 0.000000 17 O 2.696019 0.000000 18 O 11.286513 11.257129 0.000000 19 O 9.408016 9.472806 2.505509 0.000000 20 O 6.569152 7.005966 7.171328 6.730081 0.000000 21 O 8.776866 9.761057 4.575492 4.164338 4.801914 22 O 10.599210 11.175625 2.595418 2.657820 6.985491 23 O 6.367928 6.123400 5.766455 4.918982 2.632071 24 O 7.082836 7.720338 4.557219 2.853589 4.712477 25 O 3.070662 3.607579 9.452183 8.098194 3.695351 26 O 4.842514 5.738162 7.084749 5.814507 2.488424 27 O 9.099658 9.361188 2.562345 2.550472 4.768344 28 O 7.345194 7.957426 5.087636 4.577565 2.484056 29 P 10.077754 10.326178 1.588924 1.597126 6.387557 30 P 6.102139 6.459948 6.124356 5.307594 1.602973 31 P 7.872030 8.518467 4.066143 3.242962 4.046191 32 H 6.812299 4.187259 12.493918 11.189563 8.818451 33 H 5.433856 5.183433 9.385888 8.631206 2.950841 34 H 3.971525 5.060901 7.527203 5.647710 4.505539 35 H 4.171818 4.290575 7.214216 5.548174 3.875177 36 H 2.543010 4.413526 9.581541 7.970147 4.480691 37 H 2.086376 2.878821 9.619520 7.576717 6.162507 38 H 3.321055 2.077514 9.201403 7.514022 5.404692 39 H 2.790946 2.628862 11.300486 9.872873 5.526852 40 H 9.591087 7.493552 12.001335 11.586124 8.343443 41 H 9.050414 7.335406 11.056877 10.785373 6.884685 42 H 0.969548 3.600891 11.371237 9.429076 6.844047 43 H 3.614711 0.986296 11.391434 9.730007 7.152145 44 H 11.139893 10.884696 0.972776 2.537749 7.175697 45 H 8.481320 8.673643 3.343841 0.987692 6.222238 46 H 7.272815 7.421245 7.101772 6.928232 0.972601 47 H 9.534165 10.467881 4.100341 3.834643 5.714943 21 22 23 24 25 21 O 0.000000 22 O 2.856706 0.000000 23 O 4.851511 6.100278 0.000000 24 O 2.646905 3.530767 3.536051 0.000000 25 O 7.070823 9.095644 3.943614 5.776558 0.000000 26 O 4.269025 6.391161 2.640088 3.229966 2.809760 27 O 2.558035 2.561446 3.710028 2.560864 7.121914 28 O 2.463755 4.525564 2.628592 2.632470 5.080325 29 P 3.262646 1.480725 5.083484 3.113335 8.432318 30 P 4.022080 5.906485 1.473750 3.257959 3.587496 31 P 1.588353 3.091003 3.420609 1.486885 6.071064 32 H 12.230573 13.233820 7.596903 10.212155 6.458799 33 H 7.529833 9.512120 3.758795 6.697589 2.492693 34 H 5.012523 6.634028 3.764495 3.132672 3.378861 35 H 5.550577 6.948615 2.476478 3.530758 2.735150 36 H 6.519861 8.684091 4.851798 5.314816 2.053946 37 H 7.616979 9.027423 5.235966 5.522586 3.306045 38 H 7.949379 9.234955 4.118402 5.865172 2.734642 39 H 9.138535 11.083153 5.662175 7.699539 2.073800 40 H 12.322364 13.284094 7.552976 10.954953 7.753993 41 H 11.062041 12.220656 6.453469 9.966402 6.789995 42 H 8.604094 10.468727 6.748595 7.002596 3.608229 43 H 10.183813 11.523406 6.182390 8.148688 3.967744 44 H 5.175942 3.422063 5.502491 4.747446 9.292870 45 H 3.826910 2.978214 4.435281 2.017251 7.302755 46 H 5.274842 7.234367 2.720186 5.244913 4.290987 47 H 0.988316 2.022946 5.516633 2.972387 7.943718 26 27 28 29 30 26 O 0.000000 27 O 4.616939 0.000000 28 O 2.518045 2.538475 0.000000 29 P 5.906735 1.657299 4.069103 0.000000 30 P 1.587981 3.699019 1.659843 5.203841 0.000000 31 P 3.348019 1.638135 1.599601 2.752603 2.887784 32 H 8.501826 11.067005 10.075359 12.048893 8.490542 33 H 3.879008 7.167895 5.151924 8.693509 3.626785 34 H 2.048007 5.353705 3.988686 6.199139 3.321555 35 H 2.085282 5.131756 3.854200 6.159162 2.645143 36 H 2.659730 7.184327 5.138604 8.310206 4.110149 37 H 4.073392 7.646025 6.339673 8.427484 5.223930 38 H 4.131566 7.332990 6.090664 8.316851 4.618803 39 H 4.871178 9.073829 7.121507 10.346461 5.566627 40 H 9.252888 10.800535 9.939174 11.991229 8.526384 41 H 8.105082 9.680633 8.638580 11.002268 7.273825 42 H 4.927288 9.164440 7.411684 10.074148 6.334289 43 H 6.170558 9.577720 8.240921 10.577312 6.678663 44 H 7.120269 2.859893 5.286754 2.163089 6.088610 45 H 5.026824 2.599720 4.111924 2.137613 4.723195 46 H 3.343182 4.875551 2.926169 6.523470 2.150224 47 H 5.137439 2.610343 3.304281 2.792155 4.856022 31 32 33 34 35 31 P 0.000000 32 H 10.771687 0.000000 33 H 6.513932 6.438004 0.000000 34 H 4.054285 8.373819 5.267208 0.000000 35 H 4.234124 6.935853 4.127936 1.782077 0.000000 36 H 5.808589 8.049976 4.351538 2.478136 3.072601 37 H 6.544910 6.738500 5.602392 2.616008 2.784304 38 H 6.605451 4.739147 4.155662 3.640751 2.405844 39 H 8.098629 5.318532 3.323517 5.055592 4.353324 40 H 10.940845 4.482393 6.195731 10.024444 8.305156 41 H 9.777891 5.264041 4.871597 9.161263 7.487909 42 H 7.832936 7.755505 6.055643 3.877006 4.482887 43 H 8.870477 3.214096 5.080228 5.701490 4.668118 44 H 4.396881 11.857100 9.151762 7.525717 7.010234 45 H 2.773847 10.662305 8.043465 4.698595 4.730119 46 H 4.469515 8.769327 2.989073 5.295251 4.432776 47 H 2.123952 12.884772 8.424038 5.668897 6.225123 36 37 38 39 40 36 H 0.000000 37 H 2.798074 0.000000 38 H 3.762600 2.412023 0.000000 39 H 3.417002 3.861656 3.047896 0.000000 40 H 9.769809 9.438137 7.050242 7.256769 0.000000 41 H 8.826535 8.937825 6.618323 6.596642 1.741215 42 H 2.474200 2.298717 4.054571 3.637040 10.510475 43 H 5.121600 3.723125 2.291137 2.838927 6.607912 44 H 9.585445 9.433899 8.827211 11.046981 11.319220 45 H 7.060515 6.655008 6.755631 9.078542 11.325206 46 H 5.336511 6.839123 5.785723 5.955121 7.817634 47 H 7.359369 8.249804 8.624786 9.999915 12.980753 41 42 43 44 45 41 H 0.000000 42 H 9.914552 0.000000 43 H 6.581062 4.546455 0.000000 44 H 10.465130 11.297383 10.951369 0.000000 45 H 10.515167 8.471246 8.993911 3.388918 0.000000 46 H 6.291163 7.628460 7.445311 7.038161 6.533854 47 H 11.764320 9.338117 10.890473 4.821304 3.660609 46 47 46 H 0.000000 47 H 6.125713 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.743601 -1.400426 -1.741708 2 6 0 3.030210 -0.684453 1.597443 3 6 0 -0.123675 2.017969 -0.154687 4 6 0 4.342863 -1.914286 0.472621 5 6 0 5.148394 -2.916260 -0.107841 6 6 0 4.335576 -0.676856 -0.178323 7 6 0 1.161567 2.716550 0.267046 8 6 0 2.037606 3.162742 -0.924958 9 6 0 2.952550 1.940984 -1.111330 10 6 0 3.186070 1.536344 0.363307 11 7 0 5.266088 -4.151344 0.433660 12 7 0 5.843289 -2.631087 -1.226671 13 7 0 5.022181 -0.365806 -1.292833 14 7 0 3.516774 -1.902649 1.581012 15 7 0 3.474483 0.112313 0.554711 16 8 0 2.851808 4.269337 -0.583763 17 8 0 4.097064 2.236831 -1.843435 18 8 0 -6.006050 -2.692986 -1.254422 19 8 0 -4.857090 -0.799336 -2.425557 20 8 0 -0.587119 -0.230124 2.745259 21 8 0 -5.032871 0.936972 1.355454 22 8 0 -6.719160 -0.284733 -0.600212 23 8 0 -0.710252 -0.948189 0.216026 24 8 0 -3.455497 1.052056 -0.766986 25 8 0 1.975997 1.817646 1.044468 26 8 0 -0.821893 1.559927 1.032702 27 8 0 -4.409794 -1.176998 0.056822 28 8 0 -2.751418 0.028281 1.553802 29 15 0 -5.623253 -1.161706 -1.071860 30 15 0 -1.119065 0.015666 1.253232 31 15 0 -3.877976 0.320020 0.456314 32 1 0 6.322481 -1.218533 -2.644133 33 1 0 2.332677 -0.292306 2.322904 34 1 0 -0.800706 2.711695 -0.660612 35 1 0 0.073181 1.165699 -0.808989 36 1 0 0.914538 3.570764 0.908176 37 1 0 1.446993 3.361363 -1.830776 38 1 0 2.352663 1.140163 -1.578013 39 1 0 4.009512 2.128179 0.781721 40 1 0 5.740880 -4.863523 -0.100978 41 1 0 4.640312 -4.426413 1.175545 42 1 0 2.285667 5.053902 -0.520800 43 1 0 4.607505 1.394456 -1.894762 44 1 0 -5.333712 -3.197071 -1.744475 45 1 0 -4.266015 -0.023741 -2.268660 46 1 0 -0.459713 -1.179327 2.914770 47 1 0 -5.899936 0.791693 0.903945 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2047183 0.0575926 0.0517279 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4062.9002562774 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67197417 A.U. after 11 cycles Convg = 0.6609D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000864336 RMS 0.000142172 Step number 69 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.71D-01 RLast= 9.25D-02 DXMaxT set to 5.66D-01 Eigenvalues --- 0.00064 0.00184 0.00282 0.00491 0.00571 Eigenvalues --- 0.00618 0.00765 0.00787 0.00968 0.01318 Eigenvalues --- 0.01927 0.01975 0.02114 0.02141 0.02228 Eigenvalues --- 0.02254 0.02386 0.02524 0.02815 0.02869 Eigenvalues --- 0.03050 0.03349 0.03358 0.03853 0.03965 Eigenvalues --- 0.04347 0.04648 0.05243 0.05311 0.05329 Eigenvalues --- 0.05506 0.05613 0.05850 0.05897 0.06089 Eigenvalues --- 0.06362 0.06605 0.06655 0.07446 0.07695 Eigenvalues --- 0.07963 0.09607 0.10413 0.12004 0.12945 Eigenvalues --- 0.13638 0.14050 0.14388 0.14780 0.14949 Eigenvalues --- 0.15401 0.15531 0.15797 0.15957 0.15998 Eigenvalues --- 0.16004 0.16046 0.16211 0.16233 0.16299 Eigenvalues --- 0.16508 0.16773 0.17249 0.17368 0.17885 Eigenvalues --- 0.18791 0.19131 0.20024 0.20923 0.21022 Eigenvalues --- 0.22283 0.22778 0.23551 0.23663 0.23828 Eigenvalues --- 0.24043 0.24626 0.24962 0.25039 0.25321 Eigenvalues --- 0.25897 0.26422 0.27918 0.28307 0.29042 Eigenvalues --- 0.29770 0.32906 0.33940 0.34079 0.34209 Eigenvalues --- 0.34272 0.34493 0.34659 0.36304 0.38922 Eigenvalues --- 0.39060 0.40045 0.41183 0.42590 0.43350 Eigenvalues --- 0.44052 0.44344 0.45238 0.45837 0.48049 Eigenvalues --- 0.50126 0.51122 0.51196 0.51632 0.52494 Eigenvalues --- 0.53535 0.53754 0.55264 0.56180 0.57030 Eigenvalues --- 0.61327 0.62260 0.64531 0.66200 0.67262 Eigenvalues --- 0.74819 0.76946 0.78116 0.78832 0.79468 Eigenvalues --- 0.89868 0.93998 0.97365 0.98015 0.98990 Eigenvalues --- 0.99352 0.99581 1.00871 1.03391 1.16282 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: -0.094 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.12325 0.34134 -0.92747 -0.05733 0.38279 DIIS coeff's: 0.13553 0.32395 -0.16013 0.02998 0.01101 DIIS coeff's: -0.67686 0.47394 Cosine: 0.589 > 0.500 Length: 1.114 GDIIS step was calculated using 12 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00986837 RMS(Int)= 0.00002377 Iteration 2 RMS(Cart)= 0.00004628 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000511 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52809 -0.00004 0.00002 -0.00009 -0.00007 2.52802 R2 2.52996 -0.00001 0.00007 -0.00009 -0.00001 2.52995 R3 2.05499 0.00004 -0.00004 0.00006 0.00002 2.05501 R4 2.47909 -0.00002 -0.00002 -0.00006 -0.00008 2.47901 R5 2.61814 0.00009 0.00031 -0.00004 0.00028 2.61842 R6 2.04110 0.00007 0.00006 -0.00000 0.00005 2.04115 R7 2.87693 0.00014 -0.00008 0.00076 0.00068 2.87761 R8 2.74317 -0.00053 -0.00010 -0.00047 -0.00057 2.74259 R9 2.06628 0.00002 0.00002 -0.00016 -0.00014 2.06614 R10 2.06424 0.00013 -0.00018 0.00031 0.00013 2.06438 R11 2.66563 0.00004 -0.00005 0.00005 -0.00001 2.66563 R12 2.64225 0.00003 0.00010 -0.00006 0.00004 2.64229 R13 2.61240 -0.00003 -0.00013 -0.00000 -0.00014 2.61226 R14 2.55812 -0.00002 -0.00014 -0.00003 -0.00017 2.55795 R15 2.54657 -0.00005 -0.00005 0.00003 -0.00002 2.54654 R16 2.54258 0.00004 0.00009 -0.00005 0.00004 2.54262 R17 2.60591 0.00011 0.00010 0.00010 0.00021 2.60612 R18 2.91986 -0.00012 -0.00005 -0.00023 -0.00027 2.91959 R19 2.72259 0.00008 -0.00009 0.00029 0.00021 2.72279 R20 2.07160 0.00001 0.00014 -0.00007 0.00008 2.07168 R21 2.90585 -0.00017 -0.00018 -0.00028 -0.00047 2.90538 R22 2.67508 0.00010 -0.00001 0.00020 0.00020 2.67527 R23 2.07765 0.00000 0.00001 0.00003 0.00004 2.07769 R24 2.92317 -0.00001 -0.00006 -0.00010 -0.00017 2.92300 R25 2.62761 -0.00017 -0.00023 -0.00016 -0.00039 2.62723 R26 2.08639 -0.00011 -0.00007 -0.00014 -0.00021 2.08618 R27 2.76939 -0.00001 -0.00010 -0.00019 -0.00029 2.76910 R28 2.67741 -0.00008 0.00049 -0.00012 0.00036 2.67777 R29 2.07302 0.00000 -0.00005 0.00003 -0.00002 2.07300 R30 1.90709 0.00007 -0.00006 0.00005 -0.00001 1.90709 R31 1.90633 0.00007 -0.00004 0.00004 -0.00000 1.90633 R32 1.83218 -0.00001 -0.00000 -0.00001 -0.00001 1.83217 R33 1.86383 -0.00007 -0.00020 0.00018 -0.00001 1.86382 R34 3.00263 0.00014 -0.00056 0.00024 -0.00032 3.00231 R35 1.83828 0.00014 -0.00006 0.00013 0.00007 1.83835 R36 3.01813 0.00047 0.00017 0.00027 0.00045 3.01858 R37 1.86647 0.00021 -0.00001 -0.00024 -0.00026 1.86621 R38 3.02918 -0.00010 -0.00033 -0.00006 -0.00039 3.02879 R39 1.83795 0.00009 -0.00022 0.00019 -0.00002 1.83793 R40 3.00155 -0.00027 -0.00069 0.00008 -0.00061 3.00094 R41 1.86765 0.00003 0.00055 -0.00009 0.00046 1.86811 R42 2.79817 0.00009 0.00025 0.00005 0.00030 2.79847 R43 2.78498 0.00012 -0.00020 0.00018 -0.00002 2.78497 R44 2.80981 0.00003 -0.00004 -0.00011 -0.00015 2.80966 R45 3.00085 -0.00063 -0.00037 -0.00036 -0.00073 3.00012 R46 3.13184 -0.00086 -0.00108 -0.00059 -0.00167 3.13017 R47 3.09563 0.00086 0.00117 0.00074 0.00191 3.09754 R48 3.13665 0.00009 0.00073 0.00016 0.00089 3.13754 R49 3.02281 0.00002 0.00024 -0.00014 0.00009 3.02290 A1 2.24206 0.00002 0.00003 0.00007 0.00010 2.24216 A2 2.01937 -0.00001 -0.00006 0.00006 0.00001 2.01938 A3 2.02175 -0.00001 0.00003 -0.00014 -0.00011 2.02164 A4 1.98850 -0.00002 0.00004 -0.00009 -0.00005 1.98845 A5 2.19577 -0.00006 -0.00050 0.00013 -0.00037 2.19540 A6 2.09879 0.00008 0.00047 -0.00004 0.00043 2.09922 A7 1.90102 -0.00028 -0.00151 0.00103 -0.00048 1.90055 A8 1.93882 0.00027 0.00189 -0.00019 0.00170 1.94051 A9 1.95175 -0.00009 -0.00069 0.00008 -0.00062 1.95113 A10 1.85547 -0.00002 0.00095 -0.00099 -0.00003 1.85544 A11 1.90757 0.00020 0.00022 -0.00046 -0.00025 1.90733 A12 1.90651 -0.00008 -0.00079 0.00047 -0.00032 1.90620 A13 2.02644 -0.00000 0.00011 0.00010 0.00022 2.02666 A14 2.31469 -0.00002 -0.00032 0.00000 -0.00032 2.31437 A15 1.94196 0.00002 0.00021 -0.00009 0.00012 1.94209 A16 2.13308 0.00002 -0.00005 -0.00005 -0.00011 2.13298 A17 2.07808 0.00003 0.00002 0.00003 0.00005 2.07813 A18 2.07186 -0.00005 0.00003 0.00002 0.00005 2.07191 A19 2.19885 -0.00006 -0.00017 -0.00021 -0.00039 2.19846 A20 1.83615 -0.00003 -0.00013 0.00002 -0.00010 1.83605 A21 2.24808 0.00009 0.00031 0.00021 0.00051 2.24859 A22 1.97953 0.00002 0.00018 0.00029 0.00045 1.97998 A23 1.91815 -0.00014 -0.00078 -0.00005 -0.00084 1.91731 A24 1.90639 0.00002 -0.00002 -0.00028 -0.00029 1.90610 A25 1.85038 0.00006 -0.00006 0.00007 0.00003 1.85041 A26 1.93256 0.00001 0.00020 0.00000 0.00020 1.93276 A27 1.87336 0.00002 0.00050 -0.00004 0.00045 1.87381 A28 1.77360 -0.00005 -0.00001 -0.00025 -0.00024 1.77336 A29 1.94540 -0.00000 0.00023 -0.00013 0.00010 1.94549 A30 1.96405 0.00002 0.00054 -0.00023 0.00031 1.96435 A31 1.88398 0.00007 -0.00054 0.00027 -0.00028 1.88370 A32 1.94262 -0.00003 -0.00002 0.00029 0.00026 1.94288 A33 1.94586 -0.00002 -0.00023 0.00006 -0.00016 1.94570 A34 1.75394 0.00006 -0.00073 -0.00007 -0.00080 1.75314 A35 1.96548 -0.00002 -0.00012 0.00010 -0.00003 1.96546 A36 1.87994 -0.00004 0.00028 -0.00026 0.00002 1.87996 A37 2.01897 -0.00003 0.00046 -0.00013 0.00033 2.01930 A38 1.87050 0.00001 -0.00018 0.00015 -0.00003 1.87047 A39 1.95952 0.00002 0.00021 0.00017 0.00038 1.95990 A40 1.99150 -0.00006 0.00054 0.00030 0.00084 1.99234 A41 1.85193 -0.00002 -0.00084 -0.00017 -0.00101 1.85092 A42 1.91325 0.00005 0.00018 -0.00009 0.00009 1.91334 A43 1.87362 0.00001 -0.00031 -0.00012 -0.00044 1.87318 A44 1.90361 0.00000 0.00011 0.00017 0.00028 1.90389 A45 1.92902 0.00001 0.00030 -0.00011 0.00019 1.92921 A46 2.06331 -0.00000 0.00043 0.00011 0.00055 2.06386 A47 2.08177 0.00002 0.00037 0.00016 0.00053 2.08230 A48 2.08177 -0.00000 0.00034 0.00022 0.00056 2.08233 A49 2.06676 -0.00002 -0.00004 -0.00014 -0.00018 2.06658 A50 1.95417 0.00003 0.00005 0.00015 0.00020 1.95437 A51 1.81264 0.00004 -0.00007 0.00014 0.00007 1.81270 A52 1.84544 -0.00001 -0.00006 0.00002 -0.00004 1.84539 A53 2.20683 -0.00004 -0.00100 -0.00031 -0.00132 2.20550 A54 2.22629 0.00005 0.00110 0.00040 0.00149 2.22778 A55 1.88849 -0.00002 0.00018 -0.00051 -0.00033 1.88816 A56 1.84592 -0.00027 -0.00055 -0.00057 -0.00113 1.84480 A57 1.97226 0.00007 0.00029 0.00029 0.00059 1.97284 A58 1.90774 0.00013 0.00142 -0.00084 0.00058 1.90832 A59 1.93407 -0.00015 -0.00030 -0.00024 -0.00054 1.93353 A60 1.89884 0.00000 -0.00044 0.00065 0.00022 1.89905 A61 1.92544 -0.00008 -0.00031 -0.00029 -0.00056 1.92488 A62 2.10651 0.00008 0.00125 -0.00112 0.00013 2.10664 A63 1.97725 0.00009 -0.00086 0.00045 -0.00041 1.97684 A64 2.17700 -0.00071 0.00087 -0.00042 0.00045 2.17745 A65 1.80991 -0.00013 -0.00018 -0.00064 -0.00082 1.80909 A66 2.01425 0.00016 -0.00042 0.00074 0.00032 2.01457 A67 1.81909 -0.00001 0.00060 0.00012 0.00072 1.81982 A68 2.08362 -0.00004 -0.00009 -0.00002 -0.00012 2.08351 A69 1.80091 0.00015 0.00021 0.00063 0.00084 1.80175 A70 1.90757 -0.00013 0.00005 -0.00079 -0.00075 1.90682 A71 2.05188 -0.00018 -0.00036 0.00020 -0.00017 2.05171 A72 1.78879 -0.00007 0.00020 -0.00053 -0.00034 1.78845 A73 1.73044 0.00044 -0.00013 -0.00003 -0.00016 1.73028 A74 2.07871 0.00016 -0.00017 0.00042 0.00026 2.07897 A75 1.98801 -0.00005 0.00027 -0.00035 -0.00009 1.98793 A76 1.77399 -0.00027 0.00028 0.00022 0.00050 1.77448 A77 2.07270 0.00018 -0.00000 0.00078 0.00077 2.07347 A78 1.83067 -0.00021 -0.00060 -0.00037 -0.00097 1.82970 A79 1.76658 0.00010 0.00074 -0.00065 0.00009 1.76666 A80 1.91933 0.00007 -0.00009 -0.00015 -0.00024 1.91910 A81 2.04222 -0.00023 -0.00001 0.00003 0.00001 2.04223 A82 1.80214 0.00007 -0.00007 0.00027 0.00020 1.80234 D1 -0.00304 -0.00001 0.00030 -0.00064 -0.00035 -0.00339 D2 3.14157 -0.00000 -0.00023 0.00007 -0.00016 3.14142 D3 -0.00007 0.00000 -0.00038 0.00062 0.00024 0.00017 D4 3.13851 -0.00001 0.00015 -0.00010 0.00005 3.13855 D5 0.01111 0.00002 0.00006 0.00020 0.00027 0.01137 D6 3.13538 0.00000 0.00132 -0.00042 0.00091 3.13629 D7 -0.01340 -0.00003 -0.00029 0.00002 -0.00027 -0.01366 D8 -3.05767 0.00000 -0.00057 -0.00110 -0.00164 -3.05932 D9 -3.13873 -0.00001 -0.00145 0.00060 -0.00086 -3.13959 D10 0.10018 0.00002 -0.00174 -0.00052 -0.00224 0.09794 D11 3.07275 0.00003 0.00019 0.00109 0.00129 3.07404 D12 1.00514 0.00003 0.00069 0.00085 0.00153 1.00667 D13 -1.04579 0.00007 0.00056 0.00108 0.00165 -1.04414 D14 -1.17246 -0.00000 0.00154 0.00040 0.00194 -1.17053 D15 3.04311 -0.00000 0.00204 0.00015 0.00218 3.04529 D16 0.99218 0.00004 0.00191 0.00039 0.00230 0.99448 D17 0.96259 0.00003 0.00138 0.00092 0.00231 0.96490 D18 -1.10502 0.00003 0.00188 0.00068 0.00255 -1.10247 D19 3.12724 0.00007 0.00175 0.00092 0.00267 3.12991 D20 -2.08520 0.00029 -0.00432 0.00403 -0.00028 -2.08548 D21 2.10754 0.00013 -0.00628 0.00427 -0.00202 2.10552 D22 0.05182 0.00013 -0.00599 0.00449 -0.00150 0.05032 D23 3.11977 -0.00000 0.00057 -0.00078 -0.00021 3.11955 D24 -0.00190 0.00000 0.00040 -0.00036 0.00004 -0.00186 D25 -0.03807 0.00005 0.00131 0.00049 0.00180 -0.03627 D26 3.12344 0.00005 0.00115 0.00092 0.00206 3.12550 D27 -0.00136 -0.00001 -0.00055 0.00039 -0.00015 -0.00151 D28 3.12561 0.00003 0.00023 0.00137 0.00160 3.12721 D29 -3.13012 -0.00005 -0.00113 -0.00062 -0.00174 -3.13187 D30 -0.00315 -0.00001 -0.00036 0.00037 0.00001 -0.00314 D31 -3.13058 -0.00005 -0.00053 -0.00158 -0.00211 -3.13269 D32 -0.00465 -0.00000 0.00019 -0.00035 -0.00016 -0.00481 D33 2.98068 0.00003 0.00143 0.00098 0.00241 2.98309 D34 0.19563 -0.00003 -0.00219 -0.00054 -0.00274 0.19289 D35 -0.18077 0.00003 0.00160 0.00056 0.00215 -0.17861 D36 -2.96582 -0.00003 -0.00203 -0.00096 -0.00299 -2.96881 D37 0.00387 0.00001 -0.00029 0.00047 0.00018 0.00404 D38 -3.11851 0.00001 -0.00045 0.00088 0.00043 -3.11808 D39 0.00230 0.00001 0.00051 -0.00048 0.00003 0.00233 D40 -3.12118 -0.00004 -0.00044 -0.00169 -0.00214 -3.12332 D41 0.00927 0.00002 0.00037 -0.00023 0.00014 0.00941 D42 3.05210 -0.00001 0.00046 0.00085 0.00133 3.05343 D43 3.13568 0.00006 0.00117 0.00079 0.00195 3.13763 D44 -0.10467 0.00002 0.00126 0.00187 0.00314 -0.10153 D45 -1.59762 0.00013 -0.00022 0.00014 -0.00008 -1.59769 D46 2.68263 0.00008 0.00032 0.00002 0.00033 2.68297 D47 0.48168 0.00009 0.00001 0.00022 0.00023 0.48192 D48 0.50872 0.00002 -0.00112 0.00029 -0.00083 0.50789 D49 -1.49422 -0.00004 -0.00059 0.00017 -0.00042 -1.49464 D50 2.58802 -0.00003 -0.00090 0.00038 -0.00052 2.58750 D51 2.53523 0.00008 -0.00047 0.00029 -0.00018 2.53506 D52 0.53230 0.00003 0.00006 0.00017 0.00023 0.53253 D53 -1.66865 0.00004 -0.00025 0.00038 0.00013 -1.66852 D54 2.01450 -0.00001 0.00359 0.00070 0.00430 2.01880 D55 -0.13114 0.00000 0.00387 0.00034 0.00421 -0.12693 D56 -2.19732 -0.00005 0.00342 0.00032 0.00374 -2.19358 D57 -0.65796 -0.00003 -0.00167 -0.00077 -0.00245 -0.66041 D58 -2.81658 -0.00002 -0.00170 -0.00063 -0.00232 -2.81890 D59 1.29654 -0.00000 -0.00209 -0.00072 -0.00281 1.29373 D60 1.38998 -0.00003 -0.00163 -0.00093 -0.00256 1.38742 D61 -0.76864 -0.00001 -0.00166 -0.00078 -0.00244 -0.77108 D62 -2.93870 -0.00000 -0.00205 -0.00088 -0.00293 -2.94163 D63 -2.75246 -0.00002 -0.00229 -0.00049 -0.00279 -2.75525 D64 1.37211 -0.00001 -0.00232 -0.00034 -0.00267 1.36944 D65 -0.79796 0.00001 -0.00271 -0.00044 -0.00315 -0.80111 D66 -1.27018 0.00001 0.00220 0.00215 0.00435 -1.26583 D67 3.07950 0.00003 0.00238 0.00236 0.00474 3.08424 D68 0.94074 0.00003 0.00292 0.00178 0.00471 0.94545 D69 2.66847 0.00002 0.00325 0.00096 0.00421 2.67267 D70 0.60921 0.00005 0.00388 0.00105 0.00494 0.61415 D71 -1.47411 0.00002 0.00391 0.00133 0.00524 -1.46887 D72 -1.49359 0.00002 0.00283 0.00097 0.00380 -1.48979 D73 2.73034 0.00005 0.00347 0.00106 0.00454 2.73487 D74 0.64701 0.00002 0.00350 0.00134 0.00484 0.65185 D75 0.70670 0.00003 0.00330 0.00123 0.00452 0.71122 D76 -1.35256 0.00006 0.00394 0.00132 0.00526 -1.34730 D77 2.84730 0.00003 0.00396 0.00159 0.00556 2.85286 D78 3.13387 0.00006 0.00255 0.00138 0.00394 3.13780 D79 1.13052 0.00001 0.00328 0.00149 0.00477 1.13529 D80 -1.02375 0.00001 0.00299 0.00124 0.00423 -1.01952 D81 -2.47454 0.00002 -0.00582 -0.00214 -0.00796 -2.48250 D82 0.78530 0.00006 -0.00604 -0.00347 -0.00950 0.77580 D83 -0.42774 -0.00003 -0.00675 -0.00227 -0.00902 -0.43676 D84 2.83210 0.00002 -0.00697 -0.00359 -0.01056 2.82154 D85 1.66279 -0.00000 -0.00652 -0.00237 -0.00889 1.65390 D86 -1.36056 0.00004 -0.00674 -0.00369 -0.01042 -1.37098 D87 -0.30530 -0.00001 -0.00492 -0.00083 -0.00575 -0.31105 D88 -2.44129 0.00006 -0.00492 -0.00102 -0.00594 -2.44723 D89 1.76766 0.00005 -0.00503 -0.00110 -0.00613 1.76153 D90 0.60901 -0.00002 -0.00254 -0.00433 -0.00687 0.60214 D91 2.92062 -0.00006 -0.00315 -0.00434 -0.00749 2.91313 D92 -1.27068 -0.00014 -0.00291 -0.00483 -0.00774 -1.27842 D93 -2.73152 0.00003 -0.00338 -0.00119 -0.00457 -2.73608 D94 1.28103 -0.00005 -0.00254 -0.00160 -0.00414 1.27689 D95 -0.83826 0.00003 -0.00271 -0.00106 -0.00377 -0.84203 D96 -0.52657 -0.00015 0.00844 -0.00905 -0.00061 -0.52718 D97 -2.84181 -0.00016 0.00878 -0.00930 -0.00052 -2.84233 D98 1.62304 0.00002 0.00849 -0.00941 -0.00092 1.62212 D99 1.31596 0.00004 0.00479 0.00000 0.00479 1.32075 D100 -0.83603 -0.00000 0.00541 -0.00002 0.00539 -0.83064 D101 -2.70587 -0.00005 0.00542 0.00002 0.00543 -2.70044 D102 2.26904 0.00003 0.00671 -0.00196 0.00475 2.27379 D103 -0.03023 0.00022 0.00716 -0.00206 0.00510 -0.02513 D104 -2.22985 0.00040 0.00669 -0.00206 0.00463 -2.22522 D105 -3.10535 -0.00013 0.00106 -0.00011 0.00095 -3.10440 D106 1.29148 -0.00004 0.00099 0.00032 0.00131 1.29280 D107 -0.94288 -0.00001 0.00095 0.00040 0.00135 -0.94153 D108 1.28292 0.00014 -0.00117 -0.00022 -0.00139 1.28153 D109 -0.96464 0.00002 -0.00070 -0.00084 -0.00153 -0.96617 D110 3.12652 0.00021 -0.00058 -0.00095 -0.00154 3.12498 D111 3.07790 -0.00012 -0.00466 -0.00105 -0.00571 3.07219 D112 -1.01078 -0.00007 -0.00505 -0.00102 -0.00606 -1.01685 D113 1.24736 -0.00009 -0.00487 -0.00054 -0.00542 1.24194 D114 -2.64745 -0.00020 -0.00017 0.00020 0.00003 -2.64743 D115 -0.36695 -0.00003 0.00042 0.00070 0.00112 -0.36583 D116 1.74358 -0.00002 0.00025 0.00072 0.00098 1.74456 Item Value Threshold Converged? Maximum Force 0.000864 0.002500 YES RMS Force 0.000142 0.001667 YES Maximum Displacement 0.053733 0.010000 NO RMS Displacement 0.009864 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361952 0.000000 3 C 6.971000 4.519073 0.000000 4 C 2.669905 2.121467 5.988064 0.000000 5 C 2.306683 3.517821 7.223780 1.410588 0.000000 6 C 2.225078 2.204115 5.211546 1.398238 2.383572 7 C 6.477750 4.106344 1.522767 5.622879 6.911437 8 C 5.933525 4.708566 2.564730 5.748554 6.877467 9 C 4.397896 3.775198 3.222627 4.393923 5.424274 10 C 4.428771 2.544593 3.386182 3.641274 4.889322 11 N 3.539273 4.285871 8.217421 2.420237 1.353610 12 N 1.337772 4.436188 7.639679 2.377557 1.347572 13 N 1.338789 3.524953 5.781783 2.444396 2.814985 14 N 4.031138 1.311833 5.634106 1.382350 2.557449 15 N 3.565609 1.385608 4.138296 2.206357 3.523382 16 O 6.468724 5.412121 3.756541 6.445173 7.556526 17 O 3.993091 4.637352 4.550925 4.758552 5.537265 18 O 11.821690 9.710368 7.609348 10.533720 11.225503 19 O 10.628945 8.875925 5.951020 9.719913 10.493846 20 O 7.856187 3.843839 3.699380 5.698878 6.959817 21 O 11.449743 8.246407 5.246033 9.848290 10.990437 22 O 12.554369 10.020063 6.991199 11.240623 12.171384 23 O 6.754198 4.011190 3.046117 5.155979 6.191505 24 O 9.561229 7.133311 3.514217 8.440615 9.501466 25 O 5.683544 2.770873 2.425929 4.454699 5.812442 26 O 7.716793 4.506765 1.451317 6.255228 7.552572 27 O 10.306318 7.635408 5.344161 8.803668 9.723810 28 O 9.221645 5.845093 3.710868 7.444239 8.600244 29 P 11.379194 9.089152 6.410720 10.122828 10.963210 30 P 7.620302 4.239944 2.641891 5.853972 7.058591 31 P 10.012422 7.091886 4.159995 8.527421 9.611570 32 H 1.087466 5.396052 7.625987 3.757105 3.269989 33 H 5.420992 1.080133 4.201563 3.177214 4.551933 34 H 7.800584 5.606437 1.093356 7.013857 8.210198 35 H 6.289413 4.250441 1.092420 5.422726 6.553153 36 H 7.419085 4.802851 2.149256 6.482507 7.812175 37 H 6.411892 5.539944 2.662007 6.445955 7.489953 38 H 4.237378 3.730232 2.986521 4.184581 5.142421 39 H 4.680548 3.083973 4.238659 4.070531 5.251645 40 H 3.832407 5.262782 9.045849 3.314043 2.035656 41 H 4.345775 4.095011 8.130896 2.625591 2.046145 42 H 7.423033 6.157048 3.892247 7.329537 8.476100 43 H 3.019923 4.358804 5.077668 4.075590 4.696435 44 H 11.216426 9.381157 7.537852 10.028306 10.628217 45 H 10.109358 8.306046 5.073619 9.242140 10.092287 46 H 7.770395 3.786521 4.445926 5.455225 6.619275 47 H 12.134329 9.096295 5.997059 10.611346 11.703452 6 7 8 9 10 6 C 0.000000 7 C 4.667421 0.000000 8 C 4.535647 1.544980 0.000000 9 C 3.103317 2.388826 1.537460 0.000000 10 C 2.552948 2.345159 2.370403 1.546784 0.000000 11 N 3.648626 8.003355 8.109953 6.697851 6.056686 12 N 2.681983 7.262103 6.937892 5.410094 5.193478 13 N 1.345497 5.179131 4.634303 3.102627 3.121784 14 N 2.295323 5.351882 5.843541 4.728121 3.662682 15 N 1.379097 3.496469 3.682658 2.528757 1.465345 16 O 5.177506 2.447888 1.415693 2.389132 2.908643 17 O 3.362716 3.646834 2.437279 1.390269 2.488039 18 O 10.593309 9.102306 9.946602 10.080108 10.246782 19 O 9.463883 7.465199 8.082390 8.371402 8.824839 20 O 5.754598 4.230618 5.648636 5.672795 4.807550 21 O 9.632258 6.535059 7.752787 8.415670 8.302243 22 O 11.068553 8.469205 9.406259 9.928627 10.113524 23 O 5.068469 4.113641 5.074392 4.849366 4.623424 24 O 8.000340 5.007447 5.877382 6.470416 6.750072 25 O 3.643817 1.440841 2.385731 2.369057 1.417014 26 O 5.753000 2.419995 3.817969 4.357666 4.065492 27 O 8.764429 6.795954 7.827416 8.074676 8.071962 28 O 7.334074 4.918644 6.236691 6.579890 6.244288 29 P 10.010617 7.922028 8.789141 9.111768 9.322170 30 P 5.686163 3.669505 4.961488 5.087812 4.655018 31 P 8.299479 5.579286 6.701508 7.188519 7.168309 32 H 3.212789 7.110834 6.362746 4.865317 5.147203 33 H 3.227644 3.834717 4.755355 4.146702 2.811809 34 H 6.172810 2.171980 2.887223 3.858038 4.282242 35 H 4.686762 2.178828 2.804862 2.997488 3.348489 36 H 5.560373 1.096285 2.188230 3.299288 3.096472 37 H 5.232467 2.213272 1.099466 2.191280 3.341750 38 H 3.031112 2.701148 2.148337 1.103960 2.149293 39 H 2.987787 2.950356 2.801708 2.176182 1.096985 40 H 4.417395 8.864636 8.878900 7.423933 6.907473 41 H 3.998341 7.998654 8.295064 6.974450 6.190953 42 H 6.093052 2.708443 1.949580 3.237503 3.732565 43 H 2.702168 4.276602 3.265860 1.909886 2.673300 44 H 10.121035 9.009452 9.764629 9.766501 9.975833 45 H 8.877704 6.581921 7.181097 7.563056 8.054577 46 H 5.741947 4.983518 6.315110 6.137500 5.222238 47 H 10.398947 7.346190 8.481477 9.149205 9.134382 11 12 13 14 15 11 N 0.000000 12 N 2.323962 0.000000 13 N 4.167568 2.410434 0.000000 14 N 3.070758 3.718254 3.589804 0.000000 15 N 4.626221 4.039067 2.457526 2.261723 0.000000 16 O 8.816120 7.547357 5.166361 6.570907 4.351727 17 O 6.880888 5.207638 2.815159 5.402642 3.262551 18 O 11.509309 11.848730 11.262402 9.994070 10.059671 19 O 11.055595 10.919364 9.942381 9.371328 8.901573 20 O 7.429589 7.941208 6.921646 4.602759 4.641395 21 O 11.534946 11.734450 10.475579 9.029952 8.592517 22 O 12.648381 12.791763 11.751644 10.609788 10.270991 23 O 6.789729 6.916224 5.951140 4.557201 4.335317 24 O 10.235259 10.008941 8.601978 7.943657 7.120344 25 O 6.841171 6.315836 4.416345 4.061510 2.322041 26 O 8.374633 8.192107 6.576879 5.589160 4.564959 27 O 10.143261 10.433538 9.555175 8.126907 8.012230 28 O 9.121325 9.418630 8.286561 6.577704 6.315374 29 P 11.406662 11.558804 10.667486 9.568537 9.335607 30 P 7.677501 7.853100 6.658961 5.044214 4.656033 31 P 10.189554 10.296994 9.090386 7.821646 7.362623 32 H 4.380573 2.057683 2.060016 5.117640 4.485324 33 H 5.201749 5.513206 4.507511 2.131850 2.143763 34 H 9.229194 8.543358 6.612862 6.714457 5.153773 35 H 7.539753 6.918571 5.198891 5.205396 3.818548 36 H 8.875806 8.203806 6.099587 6.098212 4.317236 37 H 8.729178 7.456233 5.189653 6.610664 4.514100 38 H 6.368954 5.150048 3.074252 4.542851 2.622130 39 H 6.416221 5.488508 3.407505 4.137145 2.098042 40 H 1.009187 2.502597 4.708415 4.067027 5.507259 41 H 1.008786 3.231558 4.767404 2.791645 4.727003 42 H 9.719338 8.496737 6.119520 7.366060 5.190992 43 H 6.049422 4.262726 1.904558 4.912296 2.987011 44 H 10.888007 11.206588 10.740020 9.576202 9.699808 45 H 10.749572 10.491655 9.336841 8.907827 8.248348 46 H 6.929422 7.693239 6.968547 4.280114 4.781366 47 H 12.230343 12.415028 11.195865 9.836206 9.413121 16 17 18 19 20 16 O 0.000000 17 O 2.696462 0.000000 18 O 11.278658 11.247363 0.000000 19 O 9.397934 9.460917 2.504755 0.000000 20 O 6.571365 7.012212 7.177390 6.735307 0.000000 21 O 8.774851 9.757712 4.573367 4.163816 4.800276 22 O 10.588980 11.164339 2.595667 2.658072 6.984088 23 O 6.366868 6.121942 5.772094 4.928249 2.631749 24 O 7.073354 7.710507 4.558008 2.855807 4.711580 25 O 3.071047 3.607801 9.448931 8.092960 3.699000 26 O 4.842091 5.737972 7.083648 5.813293 2.487618 27 O 9.094023 9.353771 2.562227 2.550804 4.772312 28 O 7.344926 7.956680 5.088658 4.579653 2.484094 29 P 10.068781 10.315571 1.588755 1.597363 6.390257 30 P 6.101958 6.460637 6.127620 5.311899 1.602765 31 P 7.866878 8.512528 4.066663 3.244456 4.046176 32 H 6.812690 4.186629 12.477785 11.171676 8.825627 33 H 5.430422 5.183489 9.419639 8.661580 2.980051 34 H 3.973612 5.060165 7.515861 5.635917 4.504904 35 H 4.172977 4.290055 7.206685 5.541456 3.876735 36 H 2.543313 4.413765 9.576342 7.963187 4.479627 37 H 2.086370 2.877464 9.609286 7.565017 6.165739 38 H 3.320961 2.077512 9.192792 7.504856 5.408502 39 H 2.783721 2.630545 11.299825 9.868402 5.534570 40 H 9.589459 7.493593 12.018583 11.600666 8.357311 41 H 9.047599 7.335042 11.085971 10.810328 6.901408 42 H 0.969542 3.602235 11.361885 9.418157 6.841877 43 H 3.615572 0.986289 11.379978 9.716368 7.158904 44 H 11.134779 10.877427 0.972810 2.535025 7.189510 45 H 8.472192 8.663390 3.344104 0.987556 6.229531 46 H 7.275491 7.428564 7.110079 6.935834 0.972589 47 H 9.532864 10.464214 4.094689 3.833383 5.713121 21 22 23 24 25 21 O 0.000000 22 O 2.851812 0.000000 23 O 4.853716 6.103347 0.000000 24 O 2.647156 3.529739 3.541936 0.000000 25 O 7.071008 9.089510 3.938483 5.769715 0.000000 26 O 4.269219 6.386687 2.639944 3.225858 2.809391 27 O 2.557634 2.560157 3.713447 2.561436 7.119218 28 O 2.463631 4.522995 2.628916 2.632454 5.081060 29 P 3.260268 1.480885 5.088521 3.113789 8.427397 30 P 4.022523 5.905560 1.473741 3.258631 3.586507 31 P 1.588029 3.088717 3.424114 1.486806 6.068147 32 H 12.222408 13.217549 7.589050 10.198519 6.457895 33 H 7.556600 9.539180 3.781871 6.720981 2.494367 34 H 5.007507 6.621274 3.764611 3.120527 3.379477 35 H 5.547256 6.940046 2.476156 3.523930 2.733034 36 H 6.518876 8.675884 4.849325 5.306314 2.054400 37 H 7.613368 9.015693 5.237888 5.512784 3.306098 38 H 7.945116 9.224924 4.116506 5.856660 2.730933 39 H 9.138656 11.077483 5.661717 7.692527 2.074096 40 H 12.331952 13.295773 7.558022 10.963279 7.752490 41 H 11.078533 12.241754 6.464115 9.981809 6.788179 42 H 8.599824 10.456769 6.746362 6.991721 3.606113 43 H 10.179221 11.510756 6.178767 8.137609 3.967847 44 H 5.177411 3.421976 5.514008 4.750322 9.293932 45 H 3.828019 2.977213 4.448190 2.021032 7.299288 46 H 5.272847 7.234432 2.719426 5.245520 4.294088 47 H 0.988562 2.016508 5.518890 2.974914 7.943951 26 27 28 29 30 26 O 0.000000 27 O 4.615934 0.000000 28 O 2.518630 2.539510 0.000000 29 P 5.904198 1.656415 4.068892 0.000000 30 P 1.587596 3.701183 1.660314 5.205474 0.000000 31 P 3.346152 1.639146 1.599650 2.752333 2.888586 32 H 8.498660 11.053862 10.070476 12.032509 8.487924 33 H 3.898943 7.199243 5.180440 8.723724 3.653456 34 H 2.047667 5.344174 3.985172 6.187160 3.320230 35 H 2.084895 5.124613 3.851508 6.151133 2.644477 36 H 2.658362 7.180412 5.138192 8.303571 4.108402 37 H 4.073708 7.638426 6.338669 8.416670 5.225000 38 H 4.129886 7.325319 6.088146 8.307471 4.618064 39 H 4.870845 9.073293 7.124123 10.342958 5.568716 40 H 9.258159 10.812667 9.948673 12.004671 8.534650 41 H 8.113486 9.702565 8.654241 11.026074 7.286681 42 H 4.924248 9.157089 7.408835 10.063745 6.331504 43 H 6.169511 9.568706 8.239051 10.565092 6.678363 44 H 7.123802 2.864132 5.293540 2.163345 6.097962 45 H 5.027633 2.602580 4.116818 2.138132 4.730327 46 H 3.342279 4.880588 2.925377 6.527963 2.149657 47 H 5.138270 2.607397 3.303459 2.787769 4.856450 31 32 33 34 35 31 P 0.000000 32 H 10.761361 0.000000 33 H 6.541307 6.438413 0.000000 34 H 4.045847 8.367641 5.284116 0.000000 35 H 4.228562 6.929168 4.146841 1.781874 0.000000 36 H 5.804216 8.049007 4.354140 2.480478 3.072525 37 H 6.538752 6.734358 5.610991 2.617115 2.786848 38 H 6.599229 4.734778 4.163749 3.639057 2.404544 39 H 8.096597 5.328421 3.316063 5.054494 4.353405 40 H 10.950703 4.482802 6.195445 10.028385 8.309510 41 H 9.795229 5.264335 4.870753 9.168573 7.496015 42 H 7.825763 7.756286 6.050444 3.878552 4.483431 43 H 8.863273 3.213426 5.080231 5.698987 4.665340 44 H 4.401293 11.843360 9.191865 7.516899 7.005940 45 H 2.777465 10.647280 8.074905 4.687889 4.725806 46 H 4.470137 8.778289 3.019074 5.294689 4.434490 47 H 2.123986 12.874626 8.451122 5.664806 6.222099 36 37 38 39 40 36 H 0.000000 37 H 2.798294 0.000000 38 H 3.760693 2.413019 0.000000 39 H 3.412249 3.858230 3.048326 0.000000 40 H 9.769607 9.441424 7.053225 7.260595 0.000000 41 H 8.826272 8.942641 6.622781 6.597413 1.741497 42 H 2.471267 2.299981 4.054680 3.627612 10.508434 43 H 5.121726 3.720739 2.288764 2.845012 6.607536 44 H 9.583873 9.425631 8.821557 11.050978 11.342379 45 H 7.054629 6.644270 6.748477 9.075129 11.341049 46 H 5.335409 6.843140 5.790520 5.964227 7.834038 47 H 7.359401 8.246745 8.620410 10.000035 12.989661 41 42 43 44 45 41 H 0.000000 42 H 9.910900 0.000000 43 H 6.580333 4.547866 0.000000 44 H 10.501417 11.290733 10.942478 0.000000 45 H 10.540660 8.461039 8.982246 3.388857 0.000000 46 H 6.311029 7.626834 7.453279 7.055124 6.543559 47 H 11.780784 9.335158 10.885092 4.818393 3.661377 46 47 46 H 0.000000 47 H 6.123226 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.734295 -1.399214 -1.754812 2 6 0 3.049081 -0.676031 1.605732 3 6 0 -0.129510 2.012715 -0.151886 4 6 0 4.353757 -1.907285 0.473275 5 6 0 5.157706 -2.909329 -0.109246 6 6 0 4.336703 -0.672834 -0.183162 7 6 0 1.155992 2.713172 0.267236 8 6 0 2.029324 3.160729 -0.926057 9 6 0 2.945340 1.940306 -1.113852 10 6 0 3.183959 1.539135 0.360823 11 7 0 5.284137 -4.141258 0.437220 12 7 0 5.842294 -2.627194 -1.235165 13 7 0 5.013118 -0.364936 -1.304779 14 7 0 3.538699 -1.892963 1.589683 15 7 0 3.480676 0.117332 0.554919 16 8 0 2.843059 4.268150 -0.585997 17 8 0 4.086703 2.236873 -1.850184 18 8 0 -6.006228 -2.691731 -1.262994 19 8 0 -4.856130 -0.796310 -2.428522 20 8 0 -0.591918 -0.229364 2.754086 21 8 0 -5.035744 0.929209 1.356671 22 8 0 -6.717153 -0.284720 -0.600897 23 8 0 -0.707334 -0.954036 0.226709 24 8 0 -3.454098 1.051473 -0.762499 25 8 0 1.972615 1.814322 1.042619 26 8 0 -0.824838 1.555663 1.037208 27 8 0 -4.409811 -1.180552 0.053364 28 8 0 -2.753965 0.022107 1.556990 29 15 0 -5.622102 -1.161590 -1.075220 30 15 0 -1.120405 0.011860 1.260310 31 15 0 -3.878620 0.316371 0.458155 32 1 0 6.305070 -1.219472 -2.662826 33 1 0 2.358328 -0.282703 2.337060 34 1 0 -0.808890 2.703656 -0.658315 35 1 0 0.067927 1.159366 -0.804722 36 1 0 0.908879 3.566811 0.909168 37 1 0 1.437148 3.359052 -1.830945 38 1 0 2.345026 1.137824 -1.576856 39 1 0 4.004217 2.136810 0.777162 40 1 0 5.758529 -4.854258 -0.096673 41 1 0 4.667431 -4.414352 1.187382 42 1 0 2.275372 5.051162 -0.517912 43 1 0 4.595680 1.393819 -1.904671 44 1 0 -5.337637 -3.193795 -1.760264 45 1 0 -4.267116 -0.019360 -2.271436 46 1 0 -0.464137 -1.178080 2.925957 47 1 0 -5.902538 0.780172 0.905328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2046636 0.0575375 0.0517367 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4062.3851247175 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67198132 A.U. after 9 cycles Convg = 0.9898D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000809481 RMS 0.000125316 Step number 70 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.24D+00 RLast= 4.14D-02 DXMaxT set to 5.66D-01 Eigenvalues --- 0.00089 0.00148 0.00282 0.00510 0.00555 Eigenvalues --- 0.00616 0.00760 0.00772 0.00950 0.01273 Eigenvalues --- 0.01929 0.01954 0.02094 0.02135 0.02187 Eigenvalues --- 0.02254 0.02388 0.02513 0.02815 0.02872 Eigenvalues --- 0.03037 0.03343 0.03374 0.03921 0.03976 Eigenvalues --- 0.04349 0.04658 0.05250 0.05326 0.05348 Eigenvalues --- 0.05429 0.05538 0.05739 0.05851 0.06091 Eigenvalues --- 0.06270 0.06647 0.06668 0.07468 0.07541 Eigenvalues --- 0.07957 0.09544 0.10422 0.12094 0.12940 Eigenvalues --- 0.13650 0.14050 0.14213 0.14813 0.14976 Eigenvalues --- 0.15418 0.15491 0.15815 0.15982 0.15997 Eigenvalues --- 0.16005 0.16063 0.16194 0.16213 0.16260 Eigenvalues --- 0.16517 0.16782 0.17250 0.17320 0.17917 Eigenvalues --- 0.18726 0.19066 0.20081 0.20911 0.20989 Eigenvalues --- 0.21654 0.22796 0.23468 0.23691 0.23848 Eigenvalues --- 0.24079 0.24554 0.24962 0.25034 0.25314 Eigenvalues --- 0.25754 0.26382 0.27329 0.28319 0.28892 Eigenvalues --- 0.29579 0.32549 0.33942 0.34079 0.34203 Eigenvalues --- 0.34265 0.34337 0.34644 0.36307 0.38913 Eigenvalues --- 0.39060 0.40050 0.41214 0.42845 0.43352 Eigenvalues --- 0.44049 0.44344 0.45417 0.46259 0.48073 Eigenvalues --- 0.50095 0.51117 0.51184 0.51627 0.52515 Eigenvalues --- 0.53543 0.53715 0.55237 0.56141 0.57021 Eigenvalues --- 0.61324 0.62249 0.64527 0.66262 0.66641 Eigenvalues --- 0.74578 0.76979 0.77745 0.78697 0.79294 Eigenvalues --- 0.87608 0.93977 0.97330 0.97760 0.98881 Eigenvalues --- 0.99277 0.99582 1.00820 1.01943 1.09920 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.65765 -0.40076 -0.07057 -0.57945 0.33978 DIIS coeff's: 0.11095 0.01106 0.44823 -0.32865 0.25969 DIIS coeff's: -0.09995 0.17708 -0.52508 Cosine: 0.760 > 0.500 Length: 4.090 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.06798735 RMS(Int)= 0.00057659 Iteration 2 RMS(Cart)= 0.00245503 RMS(Int)= 0.00003069 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00003065 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52802 -0.00002 -0.00007 -0.00002 -0.00009 2.52793 R2 2.52995 -0.00002 -0.00000 -0.00005 -0.00005 2.52990 R3 2.05501 0.00003 0.00003 0.00005 0.00007 2.05509 R4 2.47901 -0.00003 -0.00017 0.00005 -0.00012 2.47889 R5 2.61842 0.00004 0.00028 -0.00006 0.00022 2.61864 R6 2.04115 0.00007 0.00018 0.00001 0.00019 2.04135 R7 2.87761 -0.00010 0.00147 -0.00019 0.00128 2.87889 R8 2.74259 -0.00036 -0.00186 -0.00005 -0.00191 2.74068 R9 2.06614 0.00005 -0.00006 0.00004 -0.00002 2.06612 R10 2.06438 0.00009 0.00022 -0.00010 0.00011 2.06449 R11 2.66563 0.00003 -0.00009 0.00001 -0.00008 2.66555 R12 2.64229 0.00001 0.00020 -0.00006 0.00013 2.64242 R13 2.61226 -0.00001 -0.00005 0.00007 0.00001 2.61227 R14 2.55795 -0.00002 0.00037 -0.00006 0.00031 2.55827 R15 2.54654 -0.00002 -0.00010 0.00006 -0.00004 2.54651 R16 2.54262 0.00002 -0.00007 0.00002 -0.00004 2.54258 R17 2.60612 0.00004 0.00003 0.00006 0.00009 2.60621 R18 2.91959 -0.00008 0.00003 0.00000 0.00006 2.91965 R19 2.72279 0.00002 -0.00029 0.00028 -0.00001 2.72279 R20 2.07168 0.00002 0.00011 -0.00000 0.00011 2.07179 R21 2.90538 -0.00005 0.00025 -0.00000 0.00026 2.90564 R22 2.67527 0.00010 0.00028 0.00003 0.00031 2.67558 R23 2.07769 -0.00001 0.00012 -0.00000 0.00012 2.07781 R24 2.92300 0.00001 -0.00056 -0.00011 -0.00068 2.92232 R25 2.62723 0.00003 -0.00032 0.00026 -0.00007 2.62716 R26 2.08618 -0.00005 -0.00031 0.00007 -0.00024 2.08595 R27 2.76910 0.00000 -0.00097 0.00001 -0.00096 2.76814 R28 2.67777 -0.00007 0.00060 -0.00002 0.00055 2.67832 R29 2.07300 -0.00000 -0.00003 0.00008 0.00005 2.07305 R30 1.90709 0.00005 0.00014 0.00003 0.00016 1.90725 R31 1.90633 0.00004 0.00013 0.00001 0.00014 1.90647 R32 1.83217 0.00001 -0.00005 0.00003 -0.00003 1.83214 R33 1.86382 -0.00002 -0.00009 0.00024 0.00016 1.86397 R34 3.00231 0.00022 -0.00011 0.00031 0.00019 3.00251 R35 1.83835 0.00008 0.00006 0.00004 0.00010 1.83844 R36 3.01858 0.00036 0.00014 0.00030 0.00043 3.01901 R37 1.86621 0.00020 0.00047 0.00002 0.00049 1.86670 R38 3.02879 0.00002 0.00084 0.00009 0.00094 3.02972 R39 1.83793 0.00009 0.00029 0.00023 0.00052 1.83845 R40 3.00094 -0.00015 -0.00044 0.00012 -0.00032 3.00062 R41 1.86811 -0.00003 0.00029 -0.00013 0.00015 1.86826 R42 2.79847 0.00007 0.00025 0.00007 0.00032 2.79879 R43 2.78497 0.00013 -0.00020 0.00012 -0.00008 2.78489 R44 2.80966 0.00007 -0.00045 0.00007 -0.00037 2.80928 R45 3.00012 -0.00039 -0.00165 0.00005 -0.00160 2.99852 R46 3.13017 -0.00063 -0.00116 -0.00037 -0.00153 3.12864 R47 3.09754 0.00059 0.00194 0.00040 0.00233 3.09987 R48 3.13754 -0.00005 0.00169 -0.00008 0.00161 3.13915 R49 3.02290 -0.00009 0.00146 -0.00021 0.00125 3.02415 A1 2.24216 -0.00000 -0.00003 -0.00000 -0.00003 2.24213 A2 2.01938 -0.00000 0.00001 0.00004 0.00005 2.01943 A3 2.02164 0.00000 0.00001 -0.00003 -0.00002 2.02162 A4 1.98845 0.00001 0.00002 -0.00001 0.00001 1.98847 A5 2.19540 -0.00004 -0.00028 0.00007 -0.00022 2.19518 A6 2.09922 0.00003 0.00024 -0.00007 0.00016 2.09938 A7 1.90055 -0.00041 0.00437 -0.00024 0.00411 1.90466 A8 1.94051 0.00019 0.00039 -0.00077 -0.00036 1.94016 A9 1.95113 -0.00007 -0.00010 -0.00014 -0.00028 1.95086 A10 1.85544 0.00010 -0.00381 0.00004 -0.00375 1.85169 A11 1.90733 0.00025 0.00029 0.00091 0.00115 1.90848 A12 1.90620 -0.00004 -0.00124 0.00024 -0.00100 1.90519 A13 2.02666 -0.00002 -0.00004 0.00002 -0.00002 2.02664 A14 2.31437 -0.00000 -0.00010 0.00006 -0.00004 2.31432 A15 1.94209 0.00002 0.00016 -0.00007 0.00008 1.94217 A16 2.13298 0.00003 0.00009 -0.00001 0.00009 2.13306 A17 2.07813 0.00002 0.00012 -0.00001 0.00011 2.07824 A18 2.07191 -0.00005 -0.00022 0.00002 -0.00020 2.07171 A19 2.19846 -0.00002 -0.00012 -0.00003 -0.00016 2.19830 A20 1.83605 -0.00002 -0.00018 0.00007 -0.00010 1.83595 A21 2.24859 0.00004 0.00032 -0.00003 0.00028 2.24886 A22 1.97998 0.00007 -0.00032 -0.00012 -0.00042 1.97957 A23 1.91731 -0.00021 -0.00256 0.00002 -0.00251 1.91480 A24 1.90610 0.00003 0.00076 0.00003 0.00077 1.90687 A25 1.85041 0.00007 0.00055 -0.00006 0.00043 1.85084 A26 1.93276 -0.00000 0.00129 -0.00004 0.00126 1.93402 A27 1.87381 0.00004 0.00024 0.00018 0.00044 1.87425 A28 1.77336 -0.00003 -0.00001 0.00016 0.00008 1.77344 A29 1.94549 -0.00003 0.00058 -0.00018 0.00040 1.94590 A30 1.96435 0.00004 0.00003 -0.00009 -0.00003 1.96432 A31 1.88370 0.00008 -0.00015 0.00016 0.00002 1.88371 A32 1.94288 -0.00004 -0.00027 0.00011 -0.00014 1.94273 A33 1.94570 -0.00001 -0.00016 -0.00011 -0.00029 1.94541 A34 1.75314 0.00002 -0.00107 0.00003 -0.00114 1.75200 A35 1.96546 0.00001 -0.00070 0.00029 -0.00036 1.96510 A36 1.87996 -0.00005 0.00046 -0.00011 0.00035 1.88031 A37 2.01930 0.00002 0.00089 0.00001 0.00094 2.02024 A38 1.87047 -0.00001 -0.00045 -0.00008 -0.00052 1.86995 A39 1.95990 0.00000 0.00070 -0.00014 0.00054 1.96044 A40 1.99234 -0.00011 0.00206 -0.00003 0.00207 1.99441 A41 1.85092 0.00002 -0.00193 -0.00001 -0.00205 1.84887 A42 1.91334 0.00006 0.00038 -0.00033 0.00006 1.91339 A43 1.87318 0.00002 -0.00105 0.00012 -0.00086 1.87232 A44 1.90389 0.00004 0.00035 0.00017 0.00049 1.90438 A45 1.92921 -0.00004 0.00009 0.00009 0.00020 1.92941 A46 2.06386 -0.00000 -0.00089 0.00019 -0.00087 2.06299 A47 2.08230 0.00002 -0.00063 0.00018 -0.00061 2.08169 A48 2.08233 0.00000 -0.00091 0.00028 -0.00082 2.08151 A49 2.06658 -0.00001 -0.00004 -0.00002 -0.00005 2.06652 A50 1.95437 0.00003 0.00011 0.00004 0.00015 1.95452 A51 1.81270 0.00000 -0.00003 0.00004 0.00000 1.81271 A52 1.84539 -0.00001 0.00003 -0.00002 -0.00000 1.84539 A53 2.20550 0.00002 -0.00160 0.00007 -0.00157 2.20393 A54 2.22778 -0.00001 0.00149 -0.00004 0.00142 2.22920 A55 1.88816 0.00003 0.00000 -0.00001 -0.00000 1.88816 A56 1.84480 -0.00003 -0.00023 0.00054 0.00031 1.84510 A57 1.97284 -0.00001 0.00022 -0.00018 0.00004 1.97288 A58 1.90832 0.00003 0.00059 -0.00060 -0.00001 1.90832 A59 1.93353 -0.00007 0.00144 0.00016 0.00161 1.93514 A60 1.89905 -0.00007 -0.00051 -0.00009 -0.00061 1.89845 A61 1.92488 -0.00006 -0.00031 -0.00000 -0.00054 1.92434 A62 2.10664 0.00013 -0.00196 -0.00049 -0.00245 2.10419 A63 1.97684 0.00032 -0.00109 -0.00007 -0.00116 1.97568 A64 2.17745 -0.00081 -0.00371 0.00008 -0.00363 2.17383 A65 1.80909 -0.00006 -0.00045 -0.00026 -0.00071 1.80839 A66 2.01457 0.00009 0.00018 0.00012 0.00030 2.01487 A67 1.81982 -0.00004 0.00038 -0.00005 0.00032 1.82014 A68 2.08351 -0.00005 -0.00006 -0.00010 -0.00016 2.08334 A69 1.80175 0.00005 0.00070 0.00021 0.00091 1.80266 A70 1.90682 0.00001 -0.00060 0.00008 -0.00052 1.90630 A71 2.05171 -0.00012 -0.00097 0.00030 -0.00066 2.05105 A72 1.78845 -0.00012 -0.00073 -0.00020 -0.00091 1.78754 A73 1.73028 0.00051 0.00602 0.00034 0.00635 1.73664 A74 2.07897 0.00016 0.00374 -0.00009 0.00363 2.08260 A75 1.98793 -0.00013 -0.00253 -0.00040 -0.00294 1.98498 A76 1.77448 -0.00027 -0.00558 0.00010 -0.00547 1.76901 A77 2.07347 0.00010 0.00092 0.00033 0.00127 2.07474 A78 1.82970 -0.00006 -0.00144 -0.00025 -0.00169 1.82801 A79 1.76666 0.00019 0.00080 -0.00024 0.00056 1.76722 A80 1.91910 0.00009 0.00009 -0.00003 0.00006 1.91916 A81 2.04223 -0.00026 0.00015 -0.00018 -0.00003 2.04220 A82 1.80234 -0.00008 -0.00090 0.00036 -0.00055 1.80179 D1 -0.00339 0.00001 0.00029 0.00004 0.00034 -0.00305 D2 3.14142 -0.00001 0.00006 -0.00018 -0.00012 3.14129 D3 0.00017 -0.00002 -0.00052 -0.00020 -0.00072 -0.00055 D4 3.13855 -0.00000 -0.00029 0.00003 -0.00026 3.13829 D5 0.01137 -0.00001 -0.00042 0.00037 -0.00004 0.01133 D6 3.13629 -0.00006 -0.00216 -0.00071 -0.00286 3.13342 D7 -0.01366 -0.00000 0.00009 -0.00021 -0.00011 -0.01378 D8 -3.05932 0.00002 0.00167 -0.00026 0.00142 -3.05790 D9 -3.13959 0.00005 0.00173 0.00081 0.00254 -3.13705 D10 0.09794 0.00007 0.00331 0.00076 0.00407 0.10202 D11 3.07404 -0.00000 -0.02513 -0.00105 -0.02619 3.04785 D12 1.00667 0.00001 -0.02385 -0.00092 -0.02474 0.98193 D13 -1.04414 0.00006 -0.02311 -0.00116 -0.02426 -1.06841 D14 -1.17053 -0.00003 -0.02686 -0.00159 -0.02848 -1.19900 D15 3.04529 -0.00001 -0.02558 -0.00146 -0.02702 3.01827 D16 0.99448 0.00004 -0.02484 -0.00170 -0.02655 0.96793 D17 0.96490 0.00000 -0.02825 -0.00194 -0.03022 0.93468 D18 -1.10247 0.00002 -0.02697 -0.00181 -0.02877 -1.13124 D19 3.12991 0.00007 -0.02623 -0.00205 -0.02830 3.10161 D20 -2.08548 0.00031 0.09000 0.00083 0.09081 -1.99468 D21 2.10552 0.00025 0.08929 0.00185 0.09115 2.19668 D22 0.05032 0.00012 0.09272 0.00107 0.09380 0.14412 D23 3.11955 0.00001 -0.00071 -0.00026 -0.00097 3.11859 D24 -0.00186 -0.00001 -0.00031 -0.00048 -0.00079 -0.00265 D25 -0.03627 0.00004 0.00080 0.00029 0.00109 -0.03518 D26 3.12550 0.00003 0.00120 0.00007 0.00126 3.12677 D27 -0.00151 -0.00000 0.00005 0.00034 0.00039 -0.00113 D28 3.12721 0.00001 0.00063 0.00073 0.00136 3.12857 D29 -3.13187 -0.00003 -0.00114 -0.00010 -0.00123 -3.13310 D30 -0.00314 -0.00002 -0.00055 0.00029 -0.00026 -0.00340 D31 -3.13269 -0.00002 -0.00086 -0.00093 -0.00179 -3.13448 D32 -0.00481 0.00002 0.00060 -0.00041 0.00019 -0.00462 D33 2.98309 0.00002 -0.00426 0.00108 -0.00315 2.97994 D34 0.19289 -0.00003 0.00506 -0.00098 0.00405 0.19694 D35 -0.17861 0.00004 -0.00465 0.00130 -0.00332 -0.18193 D36 -2.96881 -0.00001 0.00467 -0.00076 0.00388 -2.96494 D37 0.00404 0.00001 0.00016 0.00031 0.00048 0.00452 D38 -3.11808 -0.00001 0.00055 0.00010 0.00065 -3.11743 D39 0.00233 0.00002 0.00033 -0.00001 0.00031 0.00264 D40 -3.12332 -0.00000 -0.00039 -0.00049 -0.00089 -3.12421 D41 0.00941 0.00001 0.00028 -0.00006 0.00022 0.00963 D42 3.05343 -0.00001 -0.00157 -0.00000 -0.00157 3.05186 D43 3.13763 0.00003 0.00088 0.00034 0.00122 3.13885 D44 -0.10153 0.00001 -0.00097 0.00040 -0.00056 -0.10210 D45 -1.59769 0.00016 -0.00257 -0.00052 -0.00310 -1.60079 D46 2.68297 0.00010 -0.00261 -0.00071 -0.00332 2.67964 D47 0.48192 0.00012 -0.00288 -0.00034 -0.00323 0.47868 D48 0.50789 -0.00001 -0.00555 -0.00061 -0.00617 0.50172 D49 -1.49464 -0.00007 -0.00560 -0.00080 -0.00639 -1.50103 D50 2.58750 -0.00006 -0.00587 -0.00043 -0.00630 2.58120 D51 2.53506 0.00008 -0.00431 -0.00044 -0.00477 2.53029 D52 0.53253 0.00001 -0.00436 -0.00063 -0.00499 0.52754 D53 -1.66852 0.00003 -0.00463 -0.00026 -0.00490 -1.67342 D54 2.01880 0.00000 0.01041 0.00060 0.01102 2.02981 D55 -0.12693 -0.00001 0.01194 0.00077 0.01270 -0.11423 D56 -2.19358 -0.00006 0.01005 0.00075 0.01081 -2.18277 D57 -0.66041 0.00004 -0.00221 0.00020 -0.00198 -0.66239 D58 -2.81890 -0.00000 -0.00225 0.00003 -0.00221 -2.82111 D59 1.29373 0.00002 -0.00300 0.00009 -0.00292 1.29081 D60 1.38742 0.00002 -0.00163 0.00013 -0.00149 1.38593 D61 -0.77108 -0.00002 -0.00167 -0.00004 -0.00171 -0.77279 D62 -2.94163 -0.00000 -0.00243 0.00002 -0.00242 -2.94405 D63 -2.75525 0.00003 -0.00211 0.00016 -0.00192 -2.75717 D64 1.36944 -0.00001 -0.00215 -0.00001 -0.00215 1.36729 D65 -0.80111 0.00001 -0.00290 0.00005 -0.00286 -0.80397 D66 -1.26583 0.00001 0.00021 0.00091 0.00109 -1.26474 D67 3.08424 0.00002 0.00003 0.00073 0.00079 3.08503 D68 0.94545 0.00002 0.00058 0.00056 0.00114 0.94659 D69 2.67267 -0.00003 0.00781 0.00033 0.00812 2.68079 D70 0.61415 -0.00001 0.00921 0.00020 0.00938 0.62353 D71 -1.46887 -0.00001 0.01000 0.00028 0.01028 -1.45859 D72 -1.48979 0.00000 0.00669 0.00071 0.00739 -1.48240 D73 2.73487 0.00002 0.00810 0.00058 0.00865 2.74352 D74 0.65185 0.00003 0.00889 0.00066 0.00955 0.66140 D75 0.71122 0.00001 0.00790 0.00047 0.00837 0.71959 D76 -1.34730 0.00003 0.00930 0.00034 0.00963 -1.33767 D77 2.85286 0.00003 0.01009 0.00042 0.01053 2.86339 D78 3.13780 0.00005 -0.00165 0.00080 -0.00088 3.13692 D79 1.13529 0.00000 -0.00037 0.00055 0.00022 1.13551 D80 -1.01952 -0.00000 -0.00104 0.00077 -0.00028 -1.01980 D81 -2.48250 0.00006 -0.00492 -0.00154 -0.00642 -2.48892 D82 0.77580 0.00008 -0.00285 -0.00161 -0.00441 0.77139 D83 -0.43676 0.00004 -0.00680 -0.00149 -0.00834 -0.44510 D84 2.82154 0.00006 -0.00473 -0.00156 -0.00634 2.81521 D85 1.65390 0.00004 -0.00711 -0.00122 -0.00832 1.64558 D86 -1.37098 0.00006 -0.00504 -0.00128 -0.00632 -1.37730 D87 -0.31105 0.00002 -0.01343 -0.00061 -0.01401 -0.32505 D88 -2.44723 0.00013 -0.01421 -0.00064 -0.01485 -2.46208 D89 1.76153 0.00008 -0.01405 -0.00097 -0.01503 1.74650 D90 0.60214 -0.00003 -0.00163 -0.00293 -0.00457 0.59758 D91 2.91313 -0.00009 -0.00197 -0.00320 -0.00517 2.90796 D92 -1.27842 -0.00005 -0.00236 -0.00306 -0.00542 -1.28384 D93 -2.73608 0.00006 -0.00093 0.00032 -0.00061 -2.73669 D94 1.27689 0.00004 -0.00071 0.00047 -0.00024 1.27665 D95 -0.84203 0.00002 -0.00044 0.00025 -0.00019 -0.84222 D96 -0.52718 -0.00013 -0.10307 -0.00251 -0.10559 -0.63278 D97 -2.84233 -0.00015 -0.10676 -0.00244 -0.10922 -2.95155 D98 1.62212 0.00002 -0.10243 -0.00259 -0.10499 1.51714 D99 1.32075 0.00002 0.00014 -0.00104 -0.00090 1.31985 D100 -0.83064 -0.00011 0.00058 -0.00102 -0.00043 -0.83106 D101 -2.70044 -0.00008 0.00172 -0.00125 0.00046 -2.69998 D102 2.27379 0.00000 -0.05979 0.00138 -0.05843 2.21537 D103 -0.02513 0.00014 -0.06073 0.00122 -0.05953 -0.08466 D104 -2.22522 0.00043 -0.05518 0.00172 -0.05344 -2.27865 D105 -3.10440 -0.00014 -0.00279 0.00008 -0.00271 -3.10711 D106 1.29280 -0.00007 -0.00267 0.00030 -0.00237 1.29043 D107 -0.94153 -0.00005 -0.00269 0.00024 -0.00244 -0.94398 D108 1.28153 0.00012 0.00225 0.00052 0.00277 1.28430 D109 -0.96617 -0.00002 0.00202 0.00029 0.00231 -0.96386 D110 3.12498 0.00029 0.00236 0.00030 0.00265 3.12763 D111 3.07219 -0.00010 -0.02010 0.00026 -0.01985 3.05235 D112 -1.01685 0.00003 -0.01857 0.00065 -0.01797 -1.03482 D113 1.24194 -0.00005 -0.01969 0.00036 -0.01928 1.22266 D114 -2.64743 -0.00011 0.02247 -0.00190 0.02057 -2.62686 D115 -0.36583 0.00001 0.02449 -0.00179 0.02270 -0.34313 D116 1.74456 -0.00009 0.02403 -0.00166 0.02236 1.76692 Item Value Threshold Converged? Maximum Force 0.000809 0.002500 YES RMS Force 0.000125 0.001667 YES Maximum Displacement 0.239041 0.010000 NO RMS Displacement 0.068235 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362083 0.000000 3 C 6.983219 4.537624 0.000000 4 C 2.669912 2.121426 6.006252 0.000000 5 C 2.306587 3.517736 7.242750 1.410547 0.000000 6 C 2.225152 2.204247 5.224986 1.398308 2.383582 7 C 6.481785 4.112431 1.523444 5.628750 6.917665 8 C 5.935829 4.711537 2.564969 5.751847 6.881298 9 C 4.400305 3.777096 3.224984 4.396515 5.427402 10 C 4.430193 2.543231 3.390329 3.641054 4.889410 11 N 3.539249 4.285924 8.239302 2.420404 1.353776 12 N 1.337723 4.436233 7.655894 2.377582 1.347553 13 N 1.338764 3.525122 5.791741 2.444339 2.814816 14 N 4.031185 1.311771 5.654960 1.382355 2.557392 15 N 3.565787 1.385725 4.151147 2.206364 3.523369 16 O 6.466484 5.409235 3.756598 6.442054 7.553413 17 O 3.991708 4.635926 4.552325 4.756789 5.535653 18 O 11.698853 9.581070 7.644564 10.378142 11.053442 19 O 10.563502 8.792442 5.984883 9.622065 10.386755 20 O 7.700867 3.669682 3.672088 5.539102 6.809139 21 O 11.358701 8.123495 5.256363 9.719079 10.855384 22 O 12.466800 9.902443 7.014236 11.110109 12.030668 23 O 6.617825 3.890078 3.048015 5.022065 6.061408 24 O 9.514100 7.063815 3.539714 8.364952 9.421711 25 O 5.682693 2.769639 2.424350 4.453046 5.810780 26 O 7.702240 4.499678 1.450305 6.243785 7.540576 27 O 10.190662 7.505742 5.376466 8.655936 9.566119 28 O 9.103684 5.708706 3.726433 7.300988 8.454091 29 P 11.282045 8.973165 6.441412 9.989426 10.818481 30 P 7.510858 4.125378 2.638440 5.738984 6.947167 31 P 9.922864 6.979769 4.181145 8.406718 9.485657 32 H 1.087505 5.396225 7.635930 3.757152 3.269966 33 H 5.421259 1.080234 4.218909 3.177229 4.551873 34 H 7.830554 5.626377 1.093343 7.041700 8.242038 35 H 6.311988 4.298092 1.092480 5.465413 6.594610 36 H 7.419413 4.802670 2.150457 6.482745 7.812886 37 H 6.416302 5.546245 2.661089 6.452877 7.497852 38 H 4.244957 3.736232 2.988086 4.193188 5.152360 39 H 4.686906 3.079904 4.236705 4.071290 5.253443 40 H 3.831746 5.262524 9.066681 3.313748 2.035360 41 H 4.345421 4.095122 8.153408 2.625602 2.046001 42 H 7.421338 6.154850 3.890938 7.327226 8.473873 43 H 3.017994 4.356743 5.080429 4.072956 4.693902 44 H 11.092653 9.261319 7.577996 9.878448 10.460458 45 H 10.060526 8.235857 5.105330 9.161731 10.005171 46 H 7.654141 3.645258 4.451762 5.326566 6.498834 47 H 12.045833 8.974041 6.010328 10.481059 11.565801 6 7 8 9 10 6 C 0.000000 7 C 4.671612 0.000000 8 C 4.537558 1.545010 0.000000 9 C 3.105061 2.389030 1.537596 0.000000 10 C 2.553422 2.344954 2.369105 1.546423 0.000000 11 N 3.648833 8.010703 8.114688 6.701537 6.056627 12 N 2.682073 7.267524 6.941301 5.413156 5.194316 13 N 1.345473 5.182283 4.635680 3.104327 3.123406 14 N 2.295452 5.358691 5.847342 4.730750 3.661658 15 N 1.379146 3.500459 3.684070 2.529719 1.464839 16 O 5.174605 2.448380 1.415857 2.389389 2.906422 17 O 3.360647 3.647189 2.437077 1.390234 2.488426 18 O 10.475179 9.121042 9.981685 10.062147 10.190192 19 O 9.396088 7.499441 8.141338 8.385029 8.804002 20 O 5.590225 4.142635 5.549389 5.542181 4.647761 21 O 9.534569 6.545520 7.785774 8.400636 8.250329 22 O 10.975815 8.494183 9.459801 9.930963 10.074613 23 O 4.929592 4.066933 5.012104 4.747734 4.508107 24 O 7.947971 5.041858 5.934540 6.484350 6.735273 25 O 3.642660 1.440837 2.386134 2.367165 1.417307 26 O 5.740045 2.423288 3.818685 4.347377 4.055031 27 O 8.648700 6.809058 7.853306 8.049202 8.010613 28 O 7.212333 4.908945 6.231639 6.528981 6.162906 29 P 9.912147 7.945437 8.834305 9.106091 9.278227 30 P 5.571750 3.626787 4.913435 5.006861 4.554662 31 P 8.205444 5.592729 6.731272 7.171031 7.118070 32 H 3.212863 7.114110 6.364536 4.867404 5.148971 33 H 3.227910 3.840308 4.757899 4.147944 2.810225 34 H 6.197786 2.172311 2.900283 3.876346 4.292003 35 H 4.717877 2.179276 2.792181 2.995530 3.363482 36 H 5.559949 1.096342 2.189210 3.298800 3.092693 37 H 5.236676 2.213327 1.099531 2.191346 3.340962 38 H 3.037711 2.699922 2.148631 1.103835 2.148490 39 H 2.991164 2.943333 2.794665 2.175923 1.097011 40 H 4.417054 8.871422 8.883289 7.427131 6.907194 41 H 3.998362 8.006177 8.299900 6.977809 6.190529 42 H 6.090752 2.708475 1.949711 3.237753 3.730125 43 H 2.699396 4.277247 3.265980 1.910127 2.674286 44 H 10.005759 9.029645 9.796879 9.747362 9.921559 45 H 8.824468 6.619578 7.245268 7.584204 8.043167 46 H 5.616798 4.934542 6.256017 6.052428 5.108193 47 H 10.303584 7.362763 8.524556 9.142519 9.088390 11 12 13 14 15 11 N 0.000000 12 N 2.323951 0.000000 13 N 4.167546 2.410350 0.000000 14 N 3.070851 3.718264 3.589849 0.000000 15 N 4.626391 4.039187 2.457711 2.261782 0.000000 16 O 8.812932 7.544706 5.164160 6.567782 4.348921 17 O 6.879511 5.206272 2.813363 5.401104 3.260746 18 O 11.308607 11.694199 11.161133 9.830552 9.959643 19 O 10.927518 10.828600 9.892064 9.263757 8.844396 20 O 7.290821 7.789571 6.762972 4.443174 4.471697 21 O 11.378586 11.618308 10.398120 8.884585 8.502221 22 O 12.479742 12.672874 11.681516 10.463181 10.188850 23 O 6.671498 6.782990 5.813959 4.436112 4.203661 24 O 10.141116 9.942980 8.565353 7.857664 7.074127 25 O 6.839573 6.314547 4.415811 4.059851 2.321125 26 O 8.364423 8.178506 6.562642 5.581244 4.554076 27 O 9.964434 10.292292 9.456105 7.969404 7.910482 28 O 8.964365 9.284401 8.178643 6.425287 6.201508 29 P 11.236815 11.432693 10.588062 9.423577 9.250215 30 P 7.571149 7.742736 6.549744 4.931689 4.542423 31 P 10.047180 10.186342 9.013098 7.689449 7.276946 32 H 4.380580 2.057703 2.060014 5.117725 4.485523 33 H 5.201765 5.513317 4.507871 2.131763 2.144049 34 H 9.262872 8.576026 6.638920 6.739558 5.173037 35 H 7.587416 6.951009 5.217915 5.256586 3.851734 36 H 8.877089 8.204558 6.099373 6.098638 4.316238 37 H 8.738815 7.462997 5.192342 6.618620 4.517515 38 H 6.379974 5.159484 3.080100 4.551098 2.626240 39 H 6.416769 5.492803 3.414431 4.134415 2.097976 40 H 1.009273 2.502002 4.707778 4.066861 5.506974 41 H 1.008861 3.231197 4.767132 2.791848 4.727089 42 H 9.717156 8.494852 6.117736 7.363794 5.188696 43 H 6.047064 4.260599 1.902113 4.909893 2.984859 44 H 10.693906 11.053132 10.638194 9.422761 9.604525 45 H 10.644278 10.420146 9.300852 8.817137 8.203227 46 H 6.815199 7.576465 6.851210 4.143483 4.654085 47 H 12.068012 12.298298 11.122559 9.688598 9.326030 16 17 18 19 20 16 O 0.000000 17 O 2.697028 0.000000 18 O 11.322099 11.230134 0.000000 19 O 9.470267 9.482297 2.504322 0.000000 20 O 6.461078 6.873262 7.204490 6.745380 0.000000 21 O 8.823711 9.750683 4.573622 4.162720 4.803570 22 O 10.660032 11.176789 2.596141 2.658291 6.996945 23 O 6.301538 6.013061 5.796288 4.938478 2.631619 24 O 7.145838 7.733014 4.556125 2.852252 4.707525 25 O 3.075703 3.608393 9.398960 8.068492 3.551669 26 O 4.848736 5.728451 7.076635 5.797291 2.486436 27 O 9.127313 9.328956 2.561980 2.551263 4.793544 28 O 7.345278 7.905164 5.089635 4.578035 2.491831 29 P 10.126244 10.315369 1.588858 1.597593 6.407288 30 P 6.053537 6.376993 6.141873 5.314951 1.603260 31 P 7.908213 8.499793 4.067079 3.242905 4.051884 32 H 6.810847 4.185531 12.366761 11.118095 8.672955 33 H 5.428091 5.182448 9.297006 8.579118 2.799257 34 H 3.980047 5.079198 7.611574 5.731650 4.498288 35 H 4.162112 4.283386 7.222904 5.546074 3.870167 36 H 2.543843 4.413713 9.617873 8.018428 4.406042 37 H 2.086363 2.876197 9.679705 7.655432 6.092941 38 H 3.321480 2.077755 9.165390 7.503946 5.291464 39 H 2.773890 2.634137 11.243591 9.852682 5.364149 40 H 9.586264 7.491863 11.809299 11.467135 8.223029 41 H 9.044715 7.333575 10.869237 10.667750 6.770839 42 H 0.969528 3.602756 11.435091 9.515447 6.751674 43 H 3.615838 0.986373 11.332679 9.712229 7.009489 44 H 11.172832 10.856065 0.972862 2.532945 7.221022 45 H 8.550868 8.693885 3.344121 0.987813 6.232825 46 H 7.201078 7.333252 7.099528 6.924255 0.972864 47 H 9.593934 10.467369 4.094039 3.832129 5.719107 21 22 23 24 25 21 O 0.000000 22 O 2.851070 0.000000 23 O 4.854237 6.114329 0.000000 24 O 2.647829 3.528117 3.535100 0.000000 25 O 7.017922 9.047823 3.842133 5.749392 0.000000 26 O 4.239861 6.361716 2.641972 3.200449 2.797535 27 O 2.556818 2.559142 3.732387 2.562370 7.064353 28 O 2.464576 4.523243 2.627106 2.632838 5.007191 29 P 3.259455 1.481054 5.104012 3.111704 8.384482 30 P 4.017719 5.907910 1.473700 3.250512 3.492823 31 P 1.587859 3.088069 3.426139 1.486609 6.018743 32 H 12.144161 13.144969 7.455171 10.161343 6.457270 33 H 7.429603 9.419848 3.680885 6.649608 2.493363 34 H 5.064782 6.701432 3.804071 3.208572 3.377005 35 H 5.536444 6.936755 2.483878 3.512307 2.743815 36 H 6.556634 8.726435 4.821794 5.364998 2.054762 37 H 7.676179 9.103857 5.196952 5.595783 3.305049 38 H 7.915714 9.211513 4.013186 5.852385 2.723411 39 H 9.089352 11.042831 5.546951 7.683957 2.074511 40 H 12.173613 13.122105 7.440785 10.866655 7.750230 41 H 10.906359 12.053888 6.353624 9.875907 6.786140 42 H 8.678258 10.558595 6.700655 7.087843 3.610585 43 H 10.147422 11.494713 6.055130 8.138467 3.967515 44 H 5.179066 3.422038 5.542943 4.748809 9.248374 45 H 3.826690 2.977422 4.451591 2.016962 7.281575 46 H 5.218465 7.199149 2.745804 5.220080 4.194094 47 H 0.988643 2.015226 5.522233 2.974967 7.895523 26 27 28 29 30 26 O 0.000000 27 O 4.609200 0.000000 28 O 2.513036 2.540447 0.000000 29 P 5.888434 1.655606 4.068547 0.000000 30 P 1.586749 3.713190 1.661166 5.212387 0.000000 31 P 3.325634 1.640379 1.600310 2.751628 2.887181 32 H 8.483420 10.949380 9.961095 11.948224 8.381741 33 H 3.894691 7.074075 5.045208 8.609875 3.544542 34 H 2.043996 5.434761 4.045020 6.278704 3.347629 35 H 2.084885 5.138690 3.855396 6.157575 2.645977 36 H 2.674657 7.217293 5.153840 8.350718 4.085755 37 H 4.075643 7.696917 6.360293 8.495921 5.197682 38 H 4.111872 7.289888 6.029766 8.288801 4.536735 39 H 4.859638 9.012548 7.042237 10.301931 5.467355 40 H 9.246201 10.629802 9.791436 11.829138 8.429420 41 H 8.103783 9.509820 8.489065 10.839780 7.183003 42 H 4.936466 9.218715 7.434978 10.150102 6.301612 43 H 6.156182 9.516850 8.166074 10.536814 6.582494 44 H 7.123985 2.866704 5.296789 2.163502 6.116845 45 H 5.007892 2.603630 4.114575 2.138518 4.728484 46 H 3.353133 4.858356 2.880562 6.506134 2.151391 47 H 5.108330 2.605507 3.304106 2.786359 4.853318 31 32 33 34 35 31 P 0.000000 32 H 10.682486 0.000000 33 H 6.428736 6.438737 0.000000 34 H 4.122322 8.397543 5.297218 0.000000 35 H 4.225913 6.944518 4.194609 1.781278 0.000000 36 H 5.843460 8.049331 4.353611 2.472088 3.073158 37 H 6.597163 6.737561 5.616517 2.636789 2.762114 38 H 6.568403 4.741234 4.167349 3.662029 2.401733 39 H 8.049189 5.336049 3.310398 5.054676 4.362538 40 H 10.806292 4.482174 6.195154 10.063041 8.354157 41 H 9.640410 5.263985 4.870781 9.200476 7.547224 42 H 7.893937 7.754847 6.048631 3.880012 4.468660 43 H 8.826961 3.212171 5.078650 5.719893 4.664655 44 H 4.403302 11.729379 9.081391 7.616773 7.028953 45 H 2.775449 10.609884 8.003978 4.781939 4.724250 46 H 4.433382 8.665921 2.870806 5.314454 4.470075 47 H 2.123466 12.800303 8.324897 5.727926 6.211660 36 37 38 39 40 36 H 0.000000 37 H 2.801085 0.000000 38 H 3.759623 2.414245 0.000000 39 H 3.399128 3.852084 3.048765 0.000000 40 H 9.770751 9.450653 7.063514 7.261827 0.000000 41 H 8.827704 8.952496 6.632854 6.597021 1.741219 42 H 2.472392 2.300288 4.055297 3.616429 10.506291 43 H 5.121309 3.720242 2.289498 2.852137 6.604756 44 H 9.625285 9.491441 8.794576 10.996465 11.138547 45 H 7.112987 6.738301 6.753389 9.069907 11.231586 46 H 5.290700 6.808163 5.720601 5.835637 7.725508 47 H 7.403274 8.321646 8.597936 9.957637 12.824391 41 42 43 44 45 41 H 0.000000 42 H 9.909096 0.000000 43 H 6.577728 4.548183 0.000000 44 H 10.294016 11.356865 10.891751 0.000000 45 H 10.421643 8.563096 8.988989 3.387909 0.000000 46 H 6.199749 7.567592 7.347669 7.058541 6.529363 47 H 11.600538 9.427054 10.861739 4.818629 3.660204 46 47 46 H 0.000000 47 H 6.072198 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.664193 -1.493227 -1.720735 2 6 0 2.965981 -0.679975 1.608835 3 6 0 -0.121150 2.110207 -0.200733 4 6 0 4.248008 -1.951878 0.495678 5 6 0 5.031891 -2.977733 -0.072469 6 6 0 4.270039 -0.721196 -0.167801 7 6 0 1.184251 2.762870 0.236121 8 6 0 2.087705 3.180318 -0.945643 9 6 0 2.964122 1.929334 -1.122091 10 6 0 3.171349 1.523533 0.355680 11 7 0 5.121412 -4.209166 0.482750 12 7 0 5.734933 -2.720381 -1.192916 13 7 0 4.965961 -0.437797 -1.283899 14 7 0 3.423283 -1.909445 1.604251 15 7 0 3.428257 0.095611 0.557645 16 8 0 2.934321 4.259733 -0.595277 17 8 0 4.122795 2.186738 -1.845950 18 8 0 -5.959244 -2.719492 -1.215633 19 8 0 -4.855070 -0.812930 -2.406201 20 8 0 -0.494619 -0.118974 2.693313 21 8 0 -4.993975 0.924736 1.373938 22 8 0 -6.691810 -0.319757 -0.548871 23 8 0 -0.645386 -0.868750 0.175273 24 8 0 -3.452168 1.059163 -0.774494 25 8 0 1.956143 1.830282 1.017449 26 8 0 -0.834751 1.643019 0.972251 27 8 0 -4.363104 -1.182059 0.069815 28 8 0 -2.695293 0.050861 1.536848 29 15 0 -5.592952 -1.183606 -1.038564 30 15 0 -1.066993 0.091556 1.210577 31 15 0 -3.844377 0.325126 0.457321 32 1 0 6.248685 -1.333792 -2.623850 33 1 0 2.277129 -0.265112 2.330138 34 1 0 -0.780254 2.833534 -0.688358 35 1 0 0.052287 1.270166 -0.877314 36 1 0 0.961257 3.622761 0.878638 37 1 0 1.514336 3.398474 -1.858126 38 1 0 2.342421 1.146560 -1.590285 39 1 0 3.999536 2.101588 0.783923 40 1 0 5.580543 -4.937543 -0.043841 41 1 0 4.487833 -4.462476 1.225860 42 1 0 2.392602 5.061427 -0.533528 43 1 0 4.604527 1.327324 -1.893611 44 1 0 -5.294326 -3.213046 -1.726268 45 1 0 -4.274203 -0.027085 -2.261928 46 1 0 -0.419285 -1.065611 2.904662 47 1 0 -5.866222 0.760870 0.938337 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2029368 0.0587429 0.0523658 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4074.7284477170 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67193342 A.U. after 12 cycles Convg = 0.2905D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001283168 RMS 0.000197674 Step number 71 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.92D-01 RLast= 2.85D-01 DXMaxT set to 2.83D-01 Eigenvalues --- 0.00104 0.00176 0.00295 0.00499 0.00532 Eigenvalues --- 0.00615 0.00742 0.00770 0.00918 0.01266 Eigenvalues --- 0.01913 0.01972 0.02059 0.02130 0.02180 Eigenvalues --- 0.02253 0.02387 0.02509 0.02805 0.02873 Eigenvalues --- 0.03035 0.03353 0.03382 0.03919 0.04095 Eigenvalues --- 0.04301 0.04679 0.05189 0.05295 0.05326 Eigenvalues --- 0.05413 0.05562 0.05661 0.05850 0.06104 Eigenvalues --- 0.06293 0.06616 0.06648 0.07415 0.07604 Eigenvalues --- 0.08131 0.09544 0.10419 0.12105 0.12942 Eigenvalues --- 0.13646 0.14062 0.14179 0.14902 0.14968 Eigenvalues --- 0.15414 0.15489 0.15789 0.15991 0.15998 Eigenvalues --- 0.16005 0.16016 0.16198 0.16203 0.16259 Eigenvalues --- 0.16518 0.16755 0.17279 0.17643 0.17898 Eigenvalues --- 0.18713 0.19107 0.20087 0.20949 0.21220 Eigenvalues --- 0.21410 0.22930 0.23462 0.23690 0.23852 Eigenvalues --- 0.24289 0.24829 0.25006 0.25131 0.25542 Eigenvalues --- 0.26325 0.26398 0.27182 0.28238 0.29039 Eigenvalues --- 0.29536 0.32469 0.33939 0.34082 0.34201 Eigenvalues --- 0.34265 0.34322 0.34737 0.36319 0.38900 Eigenvalues --- 0.39081 0.40029 0.41213 0.42839 0.43366 Eigenvalues --- 0.44052 0.44333 0.45436 0.46347 0.48085 Eigenvalues --- 0.50075 0.51109 0.51179 0.51654 0.52523 Eigenvalues --- 0.53548 0.53659 0.55254 0.56225 0.57102 Eigenvalues --- 0.61322 0.62240 0.64531 0.66032 0.66647 Eigenvalues --- 0.74083 0.76956 0.77482 0.78647 0.79366 Eigenvalues --- 0.85359 0.94028 0.97159 0.97520 0.98760 Eigenvalues --- 0.99251 0.99612 1.00785 1.01290 1.07350 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: -0.106 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.15580 1.35888 -0.25797 -0.16529 -0.58574 DIIS coeff's: 0.40439 0.01594 0.05762 0.44496 -0.25178 DIIS coeff's: 0.07742 -0.05184 -0.20240 Cosine: 0.924 > 0.500 Length: 0.760 GDIIS step was calculated using 13 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.03770772 RMS(Int)= 0.00016898 Iteration 2 RMS(Cart)= 0.00081368 RMS(Int)= 0.00000878 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000878 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52793 -0.00002 0.00006 -0.00002 0.00003 2.52796 R2 2.52990 -0.00000 0.00007 -0.00005 0.00002 2.52992 R3 2.05509 0.00001 -0.00004 0.00004 -0.00000 2.05508 R4 2.47889 -0.00001 -0.00002 0.00003 0.00001 2.47890 R5 2.61864 -0.00011 0.00009 -0.00006 0.00003 2.61867 R6 2.04135 -0.00015 -0.00006 0.00000 -0.00006 2.04129 R7 2.87889 0.00022 -0.00021 -0.00023 -0.00044 2.87845 R8 2.74068 0.00022 0.00067 -0.00003 0.00063 2.74131 R9 2.06612 -0.00005 -0.00005 0.00001 -0.00005 2.06607 R10 2.06449 0.00010 0.00004 -0.00003 0.00001 2.06450 R11 2.66555 -0.00000 0.00001 0.00001 0.00003 2.66557 R12 2.64242 -0.00003 -0.00004 -0.00007 -0.00010 2.64232 R13 2.61227 -0.00001 -0.00009 0.00005 -0.00004 2.61224 R14 2.55827 0.00000 -0.00019 -0.00005 -0.00025 2.55802 R15 2.54651 0.00001 -0.00000 0.00005 0.00004 2.54655 R16 2.54258 0.00001 -0.00001 0.00003 0.00002 2.54260 R17 2.60621 0.00003 -0.00002 0.00006 0.00004 2.60625 R18 2.91965 -0.00010 -0.00018 -0.00003 -0.00019 2.91946 R19 2.72279 0.00022 -0.00010 0.00027 0.00017 2.72296 R20 2.07179 -0.00000 -0.00001 -0.00001 -0.00002 2.07177 R21 2.90564 -0.00013 -0.00043 0.00003 -0.00040 2.90523 R22 2.67558 0.00004 -0.00007 0.00005 -0.00002 2.67556 R23 2.07781 -0.00002 -0.00005 -0.00001 -0.00005 2.07776 R24 2.92232 -0.00002 0.00046 -0.00012 0.00033 2.92265 R25 2.62716 0.00002 -0.00006 0.00020 0.00014 2.62730 R26 2.08595 0.00001 -0.00007 0.00008 0.00001 2.08596 R27 2.76814 0.00003 0.00037 0.00001 0.00037 2.76852 R28 2.67832 0.00036 -0.00013 -0.00006 -0.00020 2.67813 R29 2.07305 -0.00000 -0.00012 0.00008 -0.00004 2.07301 R30 1.90725 0.00000 -0.00008 0.00002 -0.00006 1.90719 R31 1.90647 -0.00000 -0.00007 0.00001 -0.00006 1.90641 R32 1.83214 0.00002 -0.00001 0.00003 0.00003 1.83217 R33 1.86397 0.00000 -0.00028 0.00022 -0.00005 1.86392 R34 3.00251 0.00019 -0.00051 0.00030 -0.00020 3.00230 R35 1.83844 0.00001 -0.00005 0.00004 -0.00001 1.83844 R36 3.01901 0.00017 -0.00009 0.00029 0.00020 3.01922 R37 1.86670 0.00004 -0.00035 0.00000 -0.00035 1.86634 R38 3.02972 0.00001 -0.00080 0.00010 -0.00070 3.02902 R39 1.83845 0.00009 -0.00038 0.00021 -0.00017 1.83828 R40 3.00062 0.00002 -0.00035 0.00012 -0.00023 3.00039 R41 1.86826 -0.00001 0.00021 -0.00014 0.00007 1.86833 R42 2.79879 -0.00001 -0.00004 0.00006 0.00002 2.79881 R43 2.78489 -0.00003 -0.00002 0.00013 0.00010 2.78499 R44 2.80928 0.00002 0.00006 0.00006 0.00012 2.80940 R45 2.99852 0.00051 0.00047 0.00007 0.00054 2.99906 R46 3.12864 -0.00027 -0.00021 -0.00038 -0.00059 3.12805 R47 3.09987 0.00020 -0.00057 0.00033 -0.00024 3.09963 R48 3.13915 -0.00017 -0.00056 -0.00008 -0.00064 3.13851 R49 3.02415 -0.00015 -0.00031 -0.00019 -0.00050 3.02365 A1 2.24213 -0.00000 0.00004 -0.00000 0.00004 2.24217 A2 2.01943 0.00000 -0.00005 0.00004 -0.00001 2.01942 A3 2.02162 0.00000 0.00001 -0.00003 -0.00003 2.02159 A4 1.98847 0.00004 0.00003 -0.00002 0.00001 1.98848 A5 2.19518 0.00007 -0.00022 0.00012 -0.00010 2.19507 A6 2.09938 -0.00011 0.00024 -0.00012 0.00011 2.09949 A7 1.90466 0.00110 -0.00244 -0.00019 -0.00264 1.90202 A8 1.94016 -0.00041 0.00146 -0.00087 0.00060 1.94076 A9 1.95086 -0.00008 -0.00022 -0.00008 -0.00030 1.95055 A10 1.85169 -0.00052 0.00252 -0.00019 0.00234 1.85403 A11 1.90848 -0.00023 -0.00130 0.00106 -0.00026 1.90822 A12 1.90519 0.00012 0.00007 0.00030 0.00036 1.90556 A13 2.02664 0.00001 0.00003 0.00002 0.00005 2.02669 A14 2.31432 0.00002 -0.00012 0.00005 -0.00007 2.31425 A15 1.94217 -0.00002 0.00010 -0.00007 0.00003 1.94220 A16 2.13306 0.00001 -0.00007 -0.00001 -0.00008 2.13298 A17 2.07824 0.00002 -0.00004 0.00001 -0.00004 2.07820 A18 2.07171 -0.00003 0.00012 0.00000 0.00012 2.07183 A19 2.19830 -0.00003 0.00007 -0.00005 0.00002 2.19832 A20 1.83595 0.00001 -0.00003 0.00006 0.00003 1.83598 A21 2.24886 0.00001 -0.00004 -0.00000 -0.00005 2.24882 A22 1.97957 -0.00032 0.00073 -0.00020 0.00053 1.98009 A23 1.91480 0.00040 0.00065 0.00016 0.00081 1.91561 A24 1.90687 -0.00001 -0.00077 0.00002 -0.00075 1.90612 A25 1.85084 -0.00006 -0.00016 -0.00003 -0.00019 1.85065 A26 1.93402 0.00002 -0.00014 -0.00012 -0.00026 1.93376 A27 1.87425 -0.00001 -0.00033 0.00020 -0.00013 1.87412 A28 1.77344 0.00017 -0.00004 0.00006 0.00001 1.77345 A29 1.94590 -0.00001 -0.00008 -0.00018 -0.00026 1.94563 A30 1.96432 -0.00009 0.00008 -0.00009 -0.00001 1.96431 A31 1.88371 -0.00012 -0.00028 0.00025 -0.00004 1.88368 A32 1.94273 0.00001 0.00020 0.00009 0.00029 1.94302 A33 1.94541 0.00004 0.00010 -0.00009 0.00001 1.94542 A34 1.75200 -0.00003 0.00041 0.00003 0.00041 1.75241 A35 1.96510 -0.00006 0.00010 0.00024 0.00035 1.96545 A36 1.88031 0.00006 -0.00003 -0.00017 -0.00019 1.88012 A37 2.02024 -0.00001 -0.00052 -0.00003 -0.00055 2.01969 A38 1.86995 0.00005 0.00043 -0.00008 0.00035 1.87030 A39 1.96044 -0.00000 -0.00028 0.00000 -0.00029 1.96016 A40 1.99441 -0.00017 -0.00090 -0.00006 -0.00095 1.99346 A41 1.84887 -0.00000 0.00099 -0.00004 0.00093 1.84980 A42 1.91339 -0.00002 0.00006 -0.00024 -0.00018 1.91321 A43 1.87232 0.00021 0.00054 0.00009 0.00064 1.87296 A44 1.90438 0.00001 -0.00036 0.00018 -0.00019 1.90419 A45 1.92941 -0.00003 -0.00029 0.00008 -0.00020 1.92921 A46 2.06299 0.00001 0.00066 0.00018 0.00078 2.06377 A47 2.08169 -0.00000 0.00056 0.00018 0.00068 2.08237 A48 2.08151 0.00001 0.00061 0.00026 0.00082 2.08233 A49 2.06652 -0.00002 0.00000 -0.00003 -0.00003 2.06649 A50 1.95452 0.00003 -0.00009 0.00005 -0.00004 1.95448 A51 1.81271 -0.00001 -0.00006 0.00005 -0.00002 1.81269 A52 1.84539 -0.00002 -0.00004 -0.00001 -0.00006 1.84533 A53 2.20393 0.00013 0.00037 0.00014 0.00049 2.20442 A54 2.22920 -0.00011 -0.00025 -0.00012 -0.00039 2.22881 A55 1.88816 0.00004 -0.00015 0.00001 -0.00014 1.88802 A56 1.84510 -0.00001 -0.00062 0.00042 -0.00020 1.84490 A57 1.97288 -0.00007 0.00056 -0.00020 0.00037 1.97325 A58 1.90832 -0.00005 0.00084 -0.00057 0.00026 1.90858 A59 1.93514 0.00016 -0.00137 0.00031 -0.00106 1.93407 A60 1.89845 -0.00000 0.00029 -0.00014 0.00015 1.89859 A61 1.92434 -0.00011 0.00012 -0.00003 0.00005 1.92439 A62 2.10419 0.00079 0.00157 0.00000 0.00157 2.10577 A63 1.97568 0.00050 0.00076 0.00006 0.00082 1.97650 A64 2.17383 0.00036 0.00202 -0.00008 0.00194 2.17576 A65 1.80839 -0.00000 0.00017 -0.00029 -0.00013 1.80826 A66 2.01487 0.00003 -0.00010 0.00021 0.00011 2.01498 A67 1.82014 -0.00007 0.00024 -0.00006 0.00018 1.82032 A68 2.08334 -0.00006 -0.00009 -0.00006 -0.00015 2.08319 A69 1.80266 0.00004 -0.00014 0.00023 0.00010 1.80276 A70 1.90630 0.00006 -0.00004 -0.00003 -0.00007 1.90623 A71 2.05105 0.00050 0.00023 0.00041 0.00064 2.05169 A72 1.78754 0.00054 0.00052 -0.00013 0.00039 1.78793 A73 1.73664 -0.00128 -0.00359 0.00001 -0.00359 1.73304 A74 2.08260 -0.00049 -0.00183 -0.00016 -0.00201 2.08059 A75 1.98498 0.00019 0.00162 -0.00028 0.00134 1.98633 A76 1.76901 0.00042 0.00306 0.00016 0.00322 1.77224 A77 2.07474 -0.00005 -0.00020 0.00027 0.00006 2.07480 A78 1.82801 0.00008 0.00040 -0.00022 0.00018 1.82819 A79 1.76722 0.00005 -0.00021 -0.00020 -0.00040 1.76682 A80 1.91916 0.00007 -0.00007 0.00003 -0.00005 1.91911 A81 2.04220 0.00006 -0.00032 -0.00018 -0.00050 2.04171 A82 1.80179 -0.00024 0.00057 0.00030 0.00086 1.80265 D1 -0.00305 -0.00001 -0.00007 -0.00003 -0.00010 -0.00315 D2 3.14129 0.00000 0.00021 -0.00014 0.00006 3.14136 D3 -0.00055 0.00001 0.00036 -0.00011 0.00025 -0.00030 D4 3.13829 -0.00001 0.00007 0.00001 0.00008 3.13838 D5 0.01133 -0.00001 -0.00050 0.00031 -0.00019 0.01114 D6 3.13342 0.00004 0.00212 -0.00088 0.00124 3.13466 D7 -0.01378 -0.00002 0.00024 -0.00000 0.00024 -0.01354 D8 -3.05790 0.00003 -0.00012 -0.00004 -0.00016 -3.05806 D9 -3.13705 -0.00007 -0.00222 0.00112 -0.00110 -3.13815 D10 0.10202 -0.00002 -0.00259 0.00108 -0.00150 0.10051 D11 3.04785 0.00043 0.01364 0.00007 0.01371 3.06155 D12 0.98193 0.00044 0.01292 0.00012 0.01305 0.99498 D13 -1.06841 0.00022 0.01339 -0.00022 0.01317 -1.05523 D14 -1.19900 0.00022 0.01610 -0.00079 0.01531 -1.18369 D15 3.01827 0.00023 0.01538 -0.00073 0.01465 3.03292 D16 0.96793 0.00001 0.01586 -0.00108 0.01478 0.98271 D17 0.93468 0.00003 0.01709 -0.00108 0.01600 0.95068 D18 -1.13124 0.00003 0.01637 -0.00103 0.01534 -1.11590 D19 3.10161 -0.00019 0.01684 -0.00137 0.01547 3.11708 D20 -1.99468 -0.00030 -0.04899 0.00029 -0.04871 -2.04339 D21 2.19668 -0.00010 -0.05088 0.00153 -0.04934 2.14734 D22 0.14412 0.00015 -0.05167 0.00075 -0.05092 0.09319 D23 3.11859 0.00002 0.00051 -0.00018 0.00033 3.11892 D24 -0.00265 0.00000 0.00045 -0.00041 0.00004 -0.00261 D25 -0.03518 0.00002 0.00088 0.00009 0.00097 -0.03422 D26 3.12677 0.00001 0.00082 -0.00014 0.00067 3.12744 D27 -0.00113 -0.00000 -0.00015 0.00029 0.00014 -0.00099 D28 3.12857 -0.00004 -0.00016 0.00073 0.00057 3.12914 D29 -3.13310 -0.00001 -0.00044 0.00007 -0.00036 -3.13346 D30 -0.00340 -0.00005 -0.00045 0.00052 0.00007 -0.00333 D31 -3.13448 0.00003 0.00023 -0.00077 -0.00054 -3.13502 D32 -0.00462 0.00004 0.00058 -0.00051 0.00007 -0.00456 D33 2.97994 0.00001 0.00225 0.00100 0.00326 2.98320 D34 0.19694 -0.00003 -0.00291 -0.00094 -0.00386 0.19308 D35 -0.18193 0.00003 0.00231 0.00123 0.00355 -0.17838 D36 -2.96494 -0.00001 -0.00285 -0.00071 -0.00357 -2.96851 D37 0.00452 0.00001 -0.00036 0.00030 -0.00006 0.00446 D38 -3.11743 -0.00001 -0.00041 0.00007 -0.00034 -3.11777 D39 0.00264 0.00000 -0.00023 -0.00003 -0.00026 0.00238 D40 -3.12421 0.00005 -0.00021 -0.00059 -0.00080 -3.12500 D41 0.00963 0.00004 0.00013 -0.00031 -0.00017 0.00945 D42 3.05186 0.00000 0.00055 -0.00025 0.00030 3.05217 D43 3.13885 -0.00000 0.00012 0.00016 0.00028 3.13913 D44 -0.10210 -0.00004 0.00054 0.00022 0.00075 -0.10134 D45 -1.60079 -0.00024 0.00227 -0.00051 0.00177 -1.59902 D46 2.67964 -0.00020 0.00266 -0.00075 0.00191 2.68156 D47 0.47868 -0.00017 0.00252 -0.00041 0.00211 0.48080 D48 0.50172 0.00003 0.00341 -0.00045 0.00296 0.50468 D49 -1.50103 0.00007 0.00379 -0.00069 0.00310 -1.49793 D50 2.58120 0.00010 0.00365 -0.00035 0.00330 2.58450 D51 2.53029 -0.00001 0.00285 -0.00029 0.00257 2.53286 D52 0.52754 0.00004 0.00324 -0.00053 0.00271 0.53025 D53 -1.67342 0.00006 0.00310 -0.00019 0.00291 -1.67051 D54 2.02981 -0.00016 -0.00511 0.00046 -0.00465 2.02516 D55 -0.11423 0.00003 -0.00627 0.00063 -0.00564 -0.11987 D56 -2.18277 0.00005 -0.00586 0.00069 -0.00518 -2.18795 D57 -0.66239 -0.00008 0.00052 0.00007 0.00059 -0.66180 D58 -2.82111 -0.00002 0.00084 -0.00003 0.00082 -2.82030 D59 1.29081 -0.00002 0.00115 -0.00007 0.00109 1.29190 D60 1.38593 -0.00005 0.00030 -0.00001 0.00029 1.38622 D61 -0.77279 0.00001 0.00062 -0.00011 0.00051 -0.77228 D62 -2.94405 0.00001 0.00093 -0.00014 0.00078 -2.94326 D63 -2.75717 -0.00008 0.00036 0.00010 0.00046 -2.75671 D64 1.36729 -0.00002 0.00069 0.00000 0.00069 1.36798 D65 -0.80397 -0.00002 0.00100 -0.00003 0.00096 -0.80301 D66 -1.26474 0.00009 0.00200 0.00086 0.00286 -1.26188 D67 3.08503 -0.00005 0.00225 0.00074 0.00299 3.08802 D68 0.94659 -0.00000 0.00213 0.00052 0.00265 0.94924 D69 2.68079 0.00018 -0.00333 0.00033 -0.00300 2.67780 D70 0.62353 0.00001 -0.00415 0.00028 -0.00387 0.61966 D71 -1.45859 0.00006 -0.00441 0.00034 -0.00407 -1.46266 D72 -1.48240 0.00009 -0.00319 0.00062 -0.00258 -1.48498 D73 2.74352 -0.00008 -0.00402 0.00057 -0.00345 2.74007 D74 0.66140 -0.00004 -0.00427 0.00063 -0.00364 0.65776 D75 0.71959 0.00011 -0.00360 0.00053 -0.00307 0.71652 D76 -1.33767 -0.00006 -0.00442 0.00048 -0.00394 -1.34161 D77 2.86339 -0.00001 -0.00468 0.00054 -0.00413 2.85926 D78 3.13692 -0.00005 0.00172 0.00012 0.00183 3.13875 D79 1.13551 0.00003 0.00147 -0.00006 0.00142 1.13693 D80 -1.01980 -0.00002 0.00155 0.00007 0.00162 -1.01818 D81 -2.48892 -0.00021 0.00161 -0.00064 0.00098 -2.48793 D82 0.77139 -0.00016 0.00114 -0.00069 0.00046 0.77184 D83 -0.44510 -0.00016 0.00268 -0.00066 0.00201 -0.44308 D84 2.81521 -0.00011 0.00222 -0.00072 0.00149 2.81670 D85 1.64558 -0.00007 0.00245 -0.00041 0.00204 1.64762 D86 -1.37730 -0.00002 0.00198 -0.00047 0.00151 -1.37579 D87 -0.32505 -0.00002 0.00663 -0.00057 0.00606 -0.31899 D88 -2.46208 0.00006 0.00685 -0.00053 0.00632 -2.45576 D89 1.74650 -0.00006 0.00712 -0.00084 0.00628 1.75278 D90 0.59758 -0.00002 0.00164 -0.00342 -0.00179 0.59579 D91 2.90796 -0.00008 0.00159 -0.00360 -0.00201 2.90595 D92 -1.28384 -0.00004 0.00165 -0.00356 -0.00191 -1.28574 D93 -2.73669 0.00006 -0.00187 0.00046 -0.00141 -2.73810 D94 1.27665 0.00007 -0.00182 0.00049 -0.00133 1.27532 D95 -0.84222 -0.00001 -0.00161 0.00038 -0.00122 -0.84344 D96 -0.63278 0.00027 0.05865 -0.00309 0.05556 -0.57722 D97 -2.95155 0.00005 0.06054 -0.00307 0.05746 -2.89409 D98 1.51714 -0.00016 0.05815 -0.00321 0.05496 1.57209 D99 1.31985 -0.00005 0.00331 -0.00080 0.00251 1.32236 D100 -0.83106 -0.00018 0.00320 -0.00084 0.00237 -0.82869 D101 -2.69998 0.00004 0.00256 -0.00103 0.00153 -2.69845 D102 2.21537 0.00115 0.03397 0.00157 0.03553 2.25090 D103 -0.08466 0.00032 0.03462 0.00125 0.03587 -0.04879 D104 -2.27865 0.00005 0.03111 0.00159 0.03271 -2.24594 D105 -3.10711 -0.00006 0.00141 0.00001 0.00142 -3.10569 D106 1.29043 -0.00005 0.00120 0.00027 0.00147 1.29190 D107 -0.94398 -0.00004 0.00141 0.00021 0.00163 -0.94235 D108 1.28430 0.00006 -0.00162 0.00024 -0.00138 1.28292 D109 -0.96386 0.00003 -0.00160 0.00004 -0.00155 -0.96541 D110 3.12763 0.00006 -0.00151 0.00006 -0.00146 3.12617 D111 3.05235 0.00030 0.00953 0.00021 0.00974 3.06209 D112 -1.03482 0.00015 0.00828 0.00056 0.00884 -1.02598 D113 1.22266 -0.00004 0.00921 0.00031 0.00952 1.23218 D114 -2.62686 -0.00002 -0.01281 -0.00200 -0.01480 -2.64166 D115 -0.34313 -0.00000 -0.01347 -0.00193 -0.01540 -0.35853 D116 1.76692 -0.00005 -0.01333 -0.00178 -0.01512 1.75180 Item Value Threshold Converged? Maximum Force 0.001283 0.002500 YES RMS Force 0.000198 0.001667 YES Maximum Displacement 0.142131 0.010000 NO RMS Displacement 0.037626 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362057 0.000000 3 C 6.977353 4.530943 0.000000 4 C 2.669869 2.121402 5.998545 0.000000 5 C 2.306599 3.517717 7.234892 1.410561 0.000000 6 C 2.225142 2.204225 5.218677 1.398253 2.383585 7 C 6.479856 4.110713 1.523213 5.626424 6.915271 8 C 5.934465 4.710713 2.565136 5.750338 6.879664 9 C 4.399048 3.776685 3.223888 4.395352 5.426144 10 C 4.429875 2.543737 3.388407 3.641167 4.889450 11 N 3.539201 4.285692 8.230482 2.420249 1.353645 12 N 1.337739 4.436237 7.648871 2.377588 1.347575 13 N 1.338774 3.525110 5.786513 2.444311 2.814855 14 N 4.031135 1.311777 5.647163 1.382335 2.557344 15 N 3.565796 1.385739 4.145718 2.206365 3.523410 16 O 6.467211 5.410068 3.756876 6.442916 7.554319 17 O 3.991727 4.636265 4.551809 4.756942 5.535795 18 O 11.749383 9.648489 7.617638 10.454298 11.137662 19 O 10.585878 8.835899 5.958184 9.669254 10.438961 20 O 7.789389 3.770576 3.688267 5.630988 6.896168 21 O 11.406836 8.195298 5.251381 9.791000 10.929994 22 O 12.504650 9.966714 6.996465 11.177034 12.102573 23 O 6.688165 3.954893 3.046653 5.092437 6.130449 24 O 9.535513 7.102934 3.520036 8.405521 9.465100 25 O 5.683269 2.770695 2.424924 4.453982 5.811777 26 O 7.710297 4.506237 1.450640 6.251488 7.548870 27 O 10.244243 7.576410 5.353437 8.732363 9.647652 28 O 9.166874 5.786849 3.716654 7.380555 8.535295 29 P 11.322524 9.034881 6.417767 10.056086 10.890857 30 P 7.569896 4.190250 2.640160 5.802579 7.009169 31 P 9.967739 7.043393 4.166440 8.472196 9.554004 32 H 1.087504 5.396196 7.630788 3.757109 3.269978 33 H 5.421239 1.080204 4.213839 3.177160 4.551797 34 H 7.815189 5.618981 1.093319 7.028906 8.227426 35 H 6.300279 4.276294 1.092486 5.444803 6.574993 36 H 7.419465 4.803501 2.149697 6.482988 7.812982 37 H 6.414055 5.544566 2.662016 6.450175 7.494899 38 H 4.241333 3.734783 2.987120 4.189788 5.148629 39 H 4.684968 3.081006 4.237323 4.071057 5.252739 40 H 3.832257 5.262765 9.059202 3.314068 2.035678 41 H 4.345791 4.095006 8.145326 2.625711 2.046252 42 H 7.421988 6.153977 3.890794 7.326957 8.473907 43 H 3.018191 4.357592 5.078876 4.073595 4.694437 44 H 11.143545 9.325298 7.549098 9.952811 10.543591 45 H 10.077484 8.274237 5.080835 9.202372 10.049774 46 H 7.723109 3.730134 4.450787 5.403490 6.571349 47 H 12.090342 9.044277 6.003134 10.551811 11.639858 6 7 8 9 10 6 C 0.000000 7 C 4.669659 0.000000 8 C 4.536348 1.544909 0.000000 9 C 3.103979 2.388799 1.537383 0.000000 10 C 2.553375 2.344988 2.369479 1.546599 0.000000 11 N 3.648667 8.007914 8.112725 6.700069 6.056568 12 N 2.682092 7.265311 6.939737 5.411866 5.194184 13 N 1.345486 5.180546 4.634507 3.103110 3.123043 14 N 2.295413 5.356551 5.846083 4.729957 3.662045 15 N 1.379167 3.498927 3.683363 2.529258 1.465037 16 O 5.175449 2.448070 1.415848 2.389174 2.906950 17 O 3.360869 3.647056 2.437238 1.390306 2.488211 18 O 10.527435 9.103802 9.952429 10.059072 10.211451 19 O 9.422835 7.472635 8.098243 8.364971 8.805722 20 O 5.683807 4.192341 5.605693 5.615994 4.737632 21 O 9.588088 6.543117 7.770328 8.409477 8.280720 22 O 11.019505 8.477139 9.425252 9.922180 10.090821 23 O 5.001053 4.090330 5.044164 4.799794 4.566687 24 O 7.973050 5.018253 5.897997 6.471011 6.738743 25 O 3.643305 1.440927 2.385952 2.368055 1.417203 26 O 5.747371 2.421093 3.818056 4.352459 4.060149 27 O 8.704840 6.797797 7.833211 8.055146 8.038427 28 O 7.278485 4.914333 6.234113 6.555605 6.207071 29 P 9.956543 7.926838 8.801475 9.098796 9.294525 30 P 5.633652 3.649620 4.939338 5.050083 4.608288 31 P 8.254171 5.583825 6.712631 7.176944 7.143264 32 H 3.212850 7.112352 6.363262 4.866195 5.148538 33 H 3.227902 3.839520 4.757813 4.148237 2.810947 34 H 6.185328 2.172521 2.893943 3.866907 4.287216 35 H 4.701915 2.178860 2.798882 2.996294 3.355503 36 H 5.560323 1.096332 2.188924 3.299130 3.094526 37 H 5.234610 2.213207 1.099503 2.191345 3.341302 38 H 3.034477 2.700169 2.148303 1.103841 2.148916 39 H 2.990344 2.946134 2.797214 2.175928 1.096990 40 H 4.417453 8.869500 8.882127 7.426514 6.907631 41 H 3.998504 8.003920 8.298492 6.977034 6.190787 42 H 6.090773 2.706714 1.949620 3.237556 3.729593 43 H 2.700124 4.277009 3.265910 1.910033 2.674418 44 H 10.057005 9.011827 9.768597 9.744506 9.941870 45 H 8.846226 6.591946 7.200682 7.562159 8.041666 46 H 5.690754 4.963969 6.291512 6.102681 5.174481 47 H 10.354052 7.356454 8.502848 9.145539 9.114437 11 12 13 14 15 11 N 0.000000 12 N 2.323940 0.000000 13 N 4.167466 2.410396 0.000000 14 N 3.070597 3.718239 3.589827 0.000000 15 N 4.626235 4.039239 2.457715 2.261809 0.000000 16 O 8.813729 7.545547 5.164867 6.568672 4.349662 17 O 6.879503 5.206346 2.813429 5.401366 3.261079 18 O 11.411637 11.764871 11.200265 9.916923 10.005413 19 O 10.994577 10.868267 9.905562 9.321401 8.867792 20 O 7.371637 7.876714 6.852941 4.536136 4.568432 21 O 11.465732 11.681140 10.439061 8.968160 8.553590 22 O 12.569118 12.730009 11.709968 10.543360 10.229340 23 O 6.735340 6.852914 5.883916 4.501576 4.271791 24 O 10.194412 9.977006 8.579960 7.906830 7.096744 25 O 6.840467 6.315404 4.416185 4.061008 2.321753 26 O 8.372435 8.187015 6.569969 5.588491 4.560709 27 O 10.059907 10.362113 9.500464 8.055656 7.961291 28 O 9.052661 9.357793 8.235958 6.512438 6.264446 29 P 11.325677 11.491643 10.618796 9.501525 9.290160 30 P 7.631274 7.803361 6.608069 4.995800 4.604438 31 P 10.126199 10.244528 9.050840 7.764411 7.322588 32 H 4.380572 2.057709 2.060006 5.117675 4.485523 33 H 5.201434 5.513293 4.507887 2.131685 2.144104 34 H 9.247961 8.560285 6.625048 6.729604 5.164210 35 H 7.565288 6.935329 5.207337 5.233123 3.835400 36 H 8.876922 8.204589 6.099572 6.099139 4.317015 37 H 8.735325 7.460256 5.190495 6.616193 4.516250 38 H 6.375997 5.155680 3.076661 4.548642 2.624712 39 H 6.416261 5.491383 3.412540 4.135091 2.097995 40 H 1.009241 2.502465 4.708290 4.067003 5.507387 41 H 1.008829 3.231596 4.767429 2.791665 4.727180 42 H 9.716888 8.495284 6.118268 7.363096 5.188189 43 H 6.047468 4.260934 1.902516 4.910668 2.985707 44 H 10.795284 11.123711 10.677435 9.505730 9.648524 45 H 10.702026 10.452965 9.309795 8.867998 8.222445 46 H 6.884653 7.646441 6.920318 4.226251 4.729289 47 H 12.156520 12.359236 11.159208 9.772009 9.374252 16 17 18 19 20 16 O 0.000000 17 O 2.696982 0.000000 18 O 11.289756 11.224862 0.000000 19 O 9.420807 9.456461 2.504197 0.000000 20 O 6.523111 6.951777 7.190585 6.740730 0.000000 21 O 8.801537 9.755135 4.572863 4.163588 4.801827 22 O 10.617761 11.161601 2.596149 2.658276 6.989470 23 O 6.334967 6.068923 5.779526 4.932831 2.631848 24 O 7.101539 7.714830 4.557635 2.855430 4.708907 25 O 3.073436 3.608244 9.418570 8.073631 3.633468 26 O 4.844816 5.733216 7.078172 5.803376 2.486756 27 O 9.104582 9.333743 2.561827 2.551195 4.782904 28 O 7.345586 7.932117 5.089923 4.580017 2.487501 29 P 10.088179 10.303880 1.588749 1.597700 6.398111 30 P 6.079589 6.421692 6.132847 5.313118 1.602888 31 P 7.884398 8.502896 4.067182 3.244594 4.048731 32 H 6.811466 4.185452 12.408313 11.131640 8.759740 33 H 5.428938 5.182970 9.364701 8.625201 2.904796 34 H 3.977410 5.069472 7.551889 5.671046 4.502766 35 H 4.167917 4.286650 7.202510 5.532343 3.875883 36 H 2.543892 4.414133 9.590910 7.982148 4.446826 37 H 2.086342 2.876896 9.630191 7.594215 6.135067 38 H 3.321144 2.077627 9.165412 7.490565 5.357604 39 H 2.777218 2.632460 11.265293 9.851578 5.459387 40 H 9.587512 7.492522 11.917236 11.538053 8.301854 41 H 9.045627 7.334027 10.985390 10.746766 6.847734 42 H 0.969542 3.603567 11.387438 9.453242 6.800292 43 H 3.616218 0.986344 11.341830 9.698960 7.093835 44 H 11.142578 10.852089 0.972859 2.532509 7.208404 45 H 8.499086 8.665483 3.344182 0.987626 6.232954 46 H 7.244662 7.389297 7.105066 6.931524 0.972774 47 H 9.564655 10.464855 4.092285 3.832662 5.715527 21 22 23 24 25 21 O 0.000000 22 O 2.850129 0.000000 23 O 4.853964 6.106446 0.000000 24 O 2.647830 3.528878 3.541051 0.000000 25 O 7.049399 9.066703 3.889701 5.755657 0.000000 26 O 4.258860 6.374381 2.640718 3.211882 2.802743 27 O 2.556801 2.558829 3.719728 2.562273 7.089561 28 O 2.463876 4.522638 2.628005 2.632261 5.046956 29 P 3.259199 1.481066 5.093258 3.113258 8.401577 30 P 4.021203 5.905658 1.473755 3.254929 3.541930 31 P 1.587739 3.087743 3.425302 1.486673 6.043633 32 H 12.184323 13.172740 7.523823 10.176160 6.457713 33 H 7.505979 9.488192 3.736001 6.691524 2.494714 34 H 5.034114 6.652369 3.783767 3.154240 3.378373 35 H 5.540236 6.930073 2.479198 3.511953 2.737310 36 H 6.541413 8.697889 4.834971 5.328870 2.054736 37 H 7.643684 9.049378 5.218933 5.544977 3.305631 38 H 7.930204 9.209252 4.066225 5.848465 2.726699 39 H 9.118884 11.057235 5.605058 7.683553 2.074263 40 H 12.262167 13.214624 7.505216 10.922410 7.751881 41 H 11.003945 12.156996 6.414938 9.938026 6.787522 42 H 8.639607 10.500082 6.723008 7.030330 3.606479 43 H 10.164081 11.493457 6.117987 8.131504 3.968085 44 H 5.179495 3.422027 5.526352 4.751227 9.266253 45 H 3.828437 2.976989 4.452327 2.021107 7.284507 46 H 5.245931 7.216424 2.731509 5.233513 4.251087 47 H 0.988678 2.013903 5.519538 2.976089 7.923636 26 27 28 29 30 26 O 0.000000 27 O 4.611682 0.000000 28 O 2.516300 2.541006 0.000000 29 P 5.895013 1.655294 4.068968 0.000000 30 P 1.587034 3.706068 1.660828 5.207515 0.000000 31 P 3.336609 1.640253 1.600045 2.752005 2.888114 32 H 8.491416 10.995219 10.018823 11.979601 8.438554 33 H 3.900887 7.145402 5.124634 8.673774 3.607650 34 H 2.046012 5.380151 4.011042 6.221944 3.333056 35 H 2.084997 5.122442 3.850742 6.143758 2.644969 36 H 2.665097 7.195159 5.146138 8.321536 4.097539 37 H 4.074749 7.658404 6.348075 8.443609 5.212964 38 H 4.120928 7.299421 6.059315 8.286738 4.579872 39 H 4.864443 9.040565 7.086757 10.317069 5.521172 40 H 9.255887 10.727964 9.880460 11.921613 8.489699 41 H 8.112608 9.616123 8.583576 10.941323 7.242980 42 H 4.927890 9.180654 7.420025 10.096931 6.316232 43 H 6.162786 9.534993 8.204066 10.539024 6.633362 44 H 7.123184 2.867780 5.299024 2.163642 6.108149 45 H 5.016962 2.604371 4.117953 2.138665 4.730922 46 H 3.347719 4.870200 2.903688 6.517155 2.150271 47 H 5.127350 2.604690 3.303271 2.785490 4.855344 31 32 33 34 35 31 P 0.000000 32 H 10.720392 0.000000 33 H 6.494871 6.438725 0.000000 34 H 4.077347 8.381659 5.294436 0.000000 35 H 4.222156 6.936026 4.173728 1.781494 0.000000 36 H 5.821840 8.049297 4.355078 2.476937 3.072606 37 H 6.562489 6.735549 5.615852 2.626953 2.775604 38 H 6.580207 4.737834 4.167495 3.649757 2.402666 39 H 8.072958 5.333712 3.311922 5.054212 4.357248 40 H 10.887100 4.482702 6.195301 10.048475 8.334519 41 H 9.728533 5.264404 4.870522 9.187687 7.524537 42 H 7.855023 7.755800 6.047480 3.879344 4.475982 43 H 8.841972 3.212067 5.079614 5.708715 4.664193 44 H 4.404730 11.771909 9.144455 7.555164 7.005552 45 H 2.778298 10.618455 8.045500 4.722766 4.715563 46 H 4.452454 8.732436 2.960202 5.305344 4.453827 47 H 2.123486 12.835915 8.399936 5.693787 6.214104 36 37 38 39 40 36 H 0.000000 37 H 2.799705 0.000000 38 H 3.759924 2.413808 0.000000 39 H 3.404906 3.854328 3.048575 0.000000 40 H 9.771169 9.448167 7.060733 7.261177 0.000000 41 H 8.827873 8.949773 6.630189 6.596692 1.741580 42 H 2.469659 2.301051 4.055048 3.619029 10.506667 43 H 5.122060 3.720219 2.288572 2.850158 6.605751 44 H 9.598531 9.443540 8.794051 11.017470 11.245400 45 H 7.075561 6.676390 6.739326 9.064738 11.292649 46 H 5.316691 6.830716 5.762329 5.909699 7.792192 47 H 7.384605 8.281786 8.607122 9.982454 12.914750 41 42 43 44 45 41 H 0.000000 42 H 9.908697 0.000000 43 H 6.578642 4.549107 0.000000 44 H 10.407695 11.312216 10.901886 0.000000 45 H 10.490554 8.499057 8.972626 3.388126 0.000000 46 H 6.268197 7.600434 7.409524 7.060980 6.539535 47 H 11.700890 9.381157 10.872044 4.817816 3.661582 46 47 46 H 0.000000 47 H 6.097194 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.696928 -1.444221 -1.742587 2 6 0 3.014342 -0.673730 1.609669 3 6 0 -0.130081 2.058157 -0.173262 4 6 0 4.306132 -1.925459 0.485036 5 6 0 5.101192 -2.938890 -0.089873 6 6 0 4.303634 -0.694429 -0.178041 7 6 0 1.165805 2.737171 0.250761 8 6 0 2.051475 3.169123 -0.939093 9 6 0 2.948768 1.934127 -1.121290 10 6 0 3.175454 1.533268 0.355157 11 7 0 5.213934 -4.168906 0.463938 12 7 0 5.791054 -2.670302 -1.215888 13 7 0 4.985836 -0.399928 -1.299737 14 7 0 3.490424 -1.896032 1.600655 15 7 0 3.455780 0.109254 0.554993 16 8 0 2.881317 4.264078 -0.596954 17 8 0 4.097133 2.211192 -1.854396 18 8 0 -5.973710 -2.708960 -1.247971 19 8 0 -4.847808 -0.804126 -2.420557 20 8 0 -0.549780 -0.172775 2.733644 21 8 0 -5.020612 0.920811 1.364967 22 8 0 -6.701704 -0.307825 -0.581213 23 8 0 -0.677375 -0.914123 0.211592 24 8 0 -3.452563 1.056927 -0.764281 25 8 0 1.962737 1.822971 1.028843 26 8 0 -0.830914 1.598123 1.010612 27 8 0 -4.384221 -1.183367 0.059334 28 8 0 -2.728455 0.036578 1.551610 29 15 0 -5.601923 -1.175574 -1.061887 30 15 0 -1.096506 0.050911 1.243576 31 15 0 -3.863166 0.319540 0.459590 32 1 0 6.271474 -1.275450 -2.650373 33 1 0 2.326275 -0.269490 2.337676 34 1 0 -0.801288 2.763173 -0.671038 35 1 0 0.055317 1.209906 -0.836303 36 1 0 0.930711 3.594481 0.892395 37 1 0 1.466530 3.375837 -1.846846 38 1 0 2.337546 1.140034 -1.584202 39 1 0 3.999303 2.123665 0.774789 40 1 0 5.682412 -4.889670 -0.064830 41 1 0 4.592714 -4.431574 1.214157 42 1 0 2.325209 5.055368 -0.529013 43 1 0 4.592647 1.359928 -1.906265 44 1 0 -5.306783 -3.203992 -1.754533 45 1 0 -4.265689 -0.020967 -2.268224 46 1 0 -0.447228 -1.120908 2.925522 47 1 0 -5.888672 0.761166 0.919467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2036322 0.0581259 0.0520787 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4068.2722063926 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67199513 A.U. after 11 cycles Convg = 0.7148D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000416796 RMS 0.000081325 Step number 72 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.32D-01 RLast= 1.55D-01 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00120 0.00208 0.00292 0.00535 0.00559 Eigenvalues --- 0.00592 0.00724 0.00769 0.00902 0.01261 Eigenvalues --- 0.01897 0.01948 0.01979 0.02130 0.02154 Eigenvalues --- 0.02253 0.02386 0.02502 0.02762 0.02870 Eigenvalues --- 0.03018 0.03328 0.03361 0.03824 0.03921 Eigenvalues --- 0.04256 0.04656 0.04960 0.05268 0.05329 Eigenvalues --- 0.05404 0.05531 0.05648 0.05847 0.06115 Eigenvalues --- 0.06250 0.06603 0.06651 0.07272 0.07559 Eigenvalues --- 0.08014 0.09543 0.10417 0.12068 0.12975 Eigenvalues --- 0.13638 0.14019 0.14163 0.14882 0.14970 Eigenvalues --- 0.15387 0.15421 0.15770 0.15951 0.15995 Eigenvalues --- 0.16002 0.16011 0.16198 0.16211 0.16295 Eigenvalues --- 0.16525 0.16748 0.17257 0.17514 0.17916 Eigenvalues --- 0.18741 0.19149 0.20088 0.20930 0.21200 Eigenvalues --- 0.21373 0.22925 0.23492 0.23682 0.23837 Eigenvalues --- 0.24303 0.24719 0.25001 0.25076 0.25595 Eigenvalues --- 0.26159 0.26400 0.27007 0.28220 0.28957 Eigenvalues --- 0.29534 0.32393 0.33932 0.34081 0.34196 Eigenvalues --- 0.34265 0.34304 0.34685 0.36331 0.38883 Eigenvalues --- 0.39112 0.40065 0.41164 0.42741 0.43356 Eigenvalues --- 0.44052 0.44321 0.45434 0.46484 0.48042 Eigenvalues --- 0.50072 0.51108 0.51177 0.51655 0.52525 Eigenvalues --- 0.53531 0.53597 0.55255 0.56215 0.57103 Eigenvalues --- 0.61313 0.62220 0.64527 0.65743 0.66902 Eigenvalues --- 0.72986 0.76947 0.76980 0.78497 0.79532 Eigenvalues --- 0.82216 0.93422 0.96991 0.97460 0.98420 Eigenvalues --- 0.99244 0.99566 1.00260 1.01027 1.06861 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.490 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.56146 -0.43900 -0.12236 -0.17340 0.22268 DIIS coeff's: -0.24446 0.26576 -0.22364 0.15296 Cosine: 0.694 > 0.500 Length: 1.201 GDIIS step was calculated using 9 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00945340 RMS(Int)= 0.00002141 Iteration 2 RMS(Cart)= 0.00008161 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52796 -0.00002 0.00002 -0.00000 0.00002 2.52798 R2 2.52992 -0.00001 -0.00000 0.00004 0.00003 2.52995 R3 2.05508 0.00001 0.00001 0.00000 0.00001 2.05509 R4 2.47890 -0.00002 -0.00003 0.00008 0.00005 2.47895 R5 2.61867 -0.00006 -0.00004 -0.00005 -0.00009 2.61858 R6 2.04129 -0.00004 -0.00001 -0.00001 -0.00002 2.04127 R7 2.87845 -0.00000 -0.00022 0.00047 0.00025 2.87870 R8 2.74131 -0.00005 0.00002 0.00007 0.00008 2.74140 R9 2.06607 0.00002 0.00000 -0.00002 -0.00001 2.06606 R10 2.06450 0.00007 -0.00003 0.00001 -0.00002 2.06448 R11 2.66557 0.00002 -0.00001 0.00003 0.00002 2.66560 R12 2.64232 0.00001 -0.00002 -0.00005 -0.00007 2.64225 R13 2.61224 -0.00001 0.00002 -0.00001 0.00001 2.61225 R14 2.55802 -0.00003 -0.00006 -0.00006 -0.00013 2.55789 R15 2.54655 -0.00001 0.00001 0.00003 0.00004 2.54659 R16 2.54260 0.00003 -0.00002 0.00008 0.00006 2.54266 R17 2.60625 0.00003 -0.00000 -0.00001 -0.00001 2.60624 R18 2.91946 -0.00006 -0.00022 0.00009 -0.00013 2.91932 R19 2.72296 0.00006 0.00001 0.00009 0.00011 2.72307 R20 2.07177 0.00001 -0.00002 -0.00001 -0.00004 2.07173 R21 2.90523 -0.00004 -0.00014 -0.00016 -0.00030 2.90493 R22 2.67556 0.00006 0.00004 -0.00004 -0.00000 2.67556 R23 2.07776 -0.00001 -0.00000 -0.00000 -0.00000 2.07776 R24 2.92265 -0.00001 0.00021 0.00011 0.00031 2.92296 R25 2.62730 -0.00002 0.00001 0.00019 0.00019 2.62749 R26 2.08596 0.00001 0.00002 -0.00008 -0.00007 2.08589 R27 2.76852 0.00003 0.00012 0.00018 0.00030 2.76882 R28 2.67813 0.00007 -0.00020 -0.00008 -0.00028 2.67785 R29 2.07301 0.00000 -0.00004 -0.00000 -0.00004 2.07297 R30 1.90719 -0.00000 0.00000 -0.00002 -0.00002 1.90717 R31 1.90641 -0.00000 -0.00001 -0.00002 -0.00003 1.90638 R32 1.83217 0.00001 0.00002 -0.00000 0.00002 1.83219 R33 1.86392 -0.00000 -0.00010 0.00013 0.00003 1.86395 R34 3.00230 0.00022 -0.00002 0.00022 0.00020 3.00250 R35 1.83844 0.00001 0.00002 -0.00002 0.00000 1.83844 R36 3.01922 0.00016 0.00018 0.00025 0.00043 3.01965 R37 1.86634 0.00009 -0.00014 0.00009 -0.00005 1.86629 R38 3.02902 0.00006 -0.00022 0.00004 -0.00017 3.02885 R39 1.83828 0.00003 -0.00000 0.00007 0.00006 1.83834 R40 3.00039 0.00004 -0.00006 0.00005 -0.00002 3.00038 R41 1.86833 -0.00002 -0.00010 0.00003 -0.00007 1.86826 R42 2.79881 -0.00001 -0.00002 0.00003 0.00001 2.79882 R43 2.78499 0.00002 0.00007 0.00000 0.00007 2.78507 R44 2.80940 0.00006 -0.00000 0.00004 0.00004 2.80944 R45 2.99906 0.00010 0.00022 0.00005 0.00027 2.99933 R46 3.12805 -0.00023 -0.00043 -0.00024 -0.00067 3.12738 R47 3.09963 0.00023 -0.00019 0.00035 0.00017 3.09980 R48 3.13851 -0.00009 -0.00041 0.00009 -0.00032 3.13819 R49 3.02365 -0.00021 -0.00010 -0.00008 -0.00019 3.02346 A1 2.24217 0.00000 0.00004 -0.00003 0.00001 2.24218 A2 2.01942 -0.00000 -0.00003 -0.00000 -0.00003 2.01939 A3 2.02159 0.00000 -0.00002 0.00003 0.00002 2.02161 A4 1.98848 0.00003 0.00003 -0.00002 0.00001 1.98849 A5 2.19507 0.00003 -0.00005 0.00010 0.00005 2.19512 A6 2.09949 -0.00007 0.00004 -0.00009 -0.00005 2.09944 A7 1.90202 0.00025 -0.00085 0.00020 -0.00066 1.90137 A8 1.94076 -0.00009 0.00010 -0.00032 -0.00022 1.94054 A9 1.95055 -0.00003 -0.00008 0.00032 0.00024 1.95079 A10 1.85403 -0.00016 0.00108 -0.00035 0.00072 1.85475 A11 1.90822 -0.00001 -0.00026 0.00005 -0.00022 1.90801 A12 1.90556 0.00004 0.00007 0.00008 0.00015 1.90571 A13 2.02669 -0.00000 -0.00005 0.00002 -0.00003 2.02666 A14 2.31425 0.00001 0.00000 0.00005 0.00005 2.31430 A15 1.94220 -0.00001 0.00005 -0.00007 -0.00002 1.94218 A16 2.13298 0.00002 0.00001 -0.00001 0.00000 2.13298 A17 2.07820 0.00002 -0.00003 0.00001 -0.00002 2.07819 A18 2.07183 -0.00004 0.00002 -0.00000 0.00002 2.07185 A19 2.19832 -0.00004 0.00014 -0.00004 0.00010 2.19842 A20 1.83598 -0.00001 -0.00006 0.00009 0.00003 1.83601 A21 2.24882 0.00004 -0.00008 -0.00006 -0.00013 2.24869 A22 1.98009 -0.00009 0.00022 0.00004 0.00025 1.98034 A23 1.91561 0.00004 0.00024 0.00048 0.00071 1.91632 A24 1.90612 0.00004 -0.00034 0.00001 -0.00032 1.90580 A25 1.85065 0.00002 -0.00007 -0.00033 -0.00037 1.85028 A26 1.93376 -0.00002 0.00024 0.00001 0.00025 1.93401 A27 1.87412 0.00001 -0.00031 -0.00023 -0.00055 1.87357 A28 1.77345 0.00002 -0.00011 -0.00005 -0.00014 1.77331 A29 1.94563 -0.00000 -0.00009 0.00007 -0.00003 1.94560 A30 1.96431 -0.00001 -0.00004 -0.00002 -0.00007 1.96424 A31 1.88368 -0.00000 0.00006 -0.00009 -0.00003 1.88364 A32 1.94302 -0.00002 0.00014 0.00003 0.00016 1.94318 A33 1.94542 0.00001 0.00003 0.00005 0.00009 1.94551 A34 1.75241 0.00000 0.00032 0.00017 0.00051 1.75292 A35 1.96545 -0.00003 0.00022 0.00014 0.00035 1.96580 A36 1.88012 -0.00001 0.00022 -0.00033 -0.00012 1.88000 A37 2.01969 0.00002 -0.00053 -0.00010 -0.00064 2.01904 A38 1.87030 -0.00000 0.00031 0.00010 0.00040 1.87070 A39 1.96016 0.00001 -0.00040 0.00001 -0.00039 1.95977 A40 1.99346 -0.00010 -0.00060 -0.00027 -0.00088 1.99258 A41 1.84980 0.00002 0.00064 0.00026 0.00093 1.85073 A42 1.91321 0.00002 -0.00006 -0.00006 -0.00012 1.91309 A43 1.87296 0.00005 0.00031 0.00029 0.00059 1.87356 A44 1.90419 0.00005 -0.00006 -0.00006 -0.00012 1.90407 A45 1.92921 -0.00002 -0.00021 -0.00015 -0.00037 1.92884 A46 2.06377 0.00000 0.00022 0.00016 0.00039 2.06416 A47 2.08237 0.00001 0.00025 0.00013 0.00038 2.08275 A48 2.08233 0.00000 0.00026 0.00020 0.00047 2.08279 A49 2.06649 -0.00001 0.00002 0.00000 0.00002 2.06651 A50 1.95448 0.00003 -0.00012 0.00004 -0.00008 1.95440 A51 1.81269 -0.00000 -0.00005 0.00003 -0.00002 1.81267 A52 1.84533 -0.00001 0.00003 -0.00004 -0.00001 1.84533 A53 2.20442 0.00003 0.00030 0.00027 0.00057 2.20499 A54 2.22881 -0.00002 -0.00036 -0.00023 -0.00059 2.22822 A55 1.88802 0.00004 0.00001 -0.00009 -0.00008 1.88794 A56 1.84490 -0.00003 -0.00056 0.00035 -0.00020 1.84470 A57 1.97325 -0.00010 0.00007 -0.00020 -0.00013 1.97312 A58 1.90858 -0.00005 0.00001 0.00013 0.00015 1.90872 A59 1.93407 0.00007 -0.00065 0.00044 -0.00021 1.93386 A60 1.89859 -0.00002 -0.00001 -0.00001 -0.00001 1.89858 A61 1.92439 -0.00006 -0.00004 0.00021 0.00025 1.92464 A62 2.10577 0.00035 -0.00001 0.00048 0.00046 2.10623 A63 1.97650 0.00040 0.00046 -0.00003 0.00043 1.97693 A64 2.17576 -0.00031 0.00054 -0.00057 -0.00003 2.17573 A65 1.80826 -0.00000 -0.00014 0.00004 -0.00011 1.80815 A66 2.01498 0.00002 0.00021 -0.00002 0.00019 2.01517 A67 1.82032 -0.00006 -0.00011 0.00007 -0.00004 1.82028 A68 2.08319 -0.00004 -0.00025 -0.00006 -0.00031 2.08288 A69 1.80276 -0.00001 0.00025 -0.00001 0.00024 1.80300 A70 1.90623 0.00008 0.00006 -0.00000 0.00006 1.90629 A71 2.05169 0.00015 0.00023 0.00032 0.00056 2.05224 A72 1.78793 0.00007 0.00028 -0.00040 -0.00012 1.78781 A73 1.73304 -0.00021 -0.00100 -0.00054 -0.00154 1.73151 A74 2.08059 -0.00009 -0.00080 0.00010 -0.00071 2.07988 A75 1.98633 -0.00002 0.00032 0.00003 0.00035 1.98667 A76 1.77224 0.00008 0.00103 0.00038 0.00141 1.77365 A77 2.07480 -0.00005 0.00022 0.00007 0.00029 2.07509 A78 1.82819 0.00010 -0.00003 -0.00004 -0.00007 1.82812 A79 1.76682 0.00018 -0.00007 -0.00031 -0.00038 1.76644 A80 1.91911 0.00007 0.00002 -0.00003 -0.00001 1.91910 A81 2.04171 -0.00006 -0.00047 0.00014 -0.00033 2.04138 A82 1.80265 -0.00026 0.00038 0.00017 0.00056 1.80321 D1 -0.00315 -0.00000 -0.00006 0.00017 0.00011 -0.00304 D2 3.14136 -0.00000 0.00009 0.00001 0.00010 3.14146 D3 -0.00030 -0.00000 0.00005 -0.00004 0.00001 -0.00029 D4 3.13838 -0.00000 -0.00010 0.00012 0.00002 3.13840 D5 0.01114 -0.00000 -0.00063 0.00071 0.00008 0.01122 D6 3.13466 -0.00003 0.00029 0.00003 0.00031 3.13497 D7 -0.01354 -0.00001 0.00051 -0.00073 -0.00022 -0.01376 D8 -3.05806 0.00000 0.00088 -0.00080 0.00007 -3.05798 D9 -3.13815 0.00000 -0.00035 -0.00009 -0.00044 -3.13860 D10 0.10051 0.00002 0.00002 -0.00017 -0.00015 0.10037 D11 3.06155 0.00016 0.00278 0.00088 0.00367 3.06522 D12 0.99498 0.00017 0.00257 0.00093 0.00349 0.99847 D13 -1.05523 0.00010 0.00300 0.00093 0.00393 -1.05130 D14 -1.18369 0.00007 0.00363 0.00038 0.00403 -1.17966 D15 3.03292 0.00007 0.00342 0.00044 0.00385 3.03677 D16 0.98271 0.00001 0.00385 0.00044 0.00429 0.98700 D17 0.95068 0.00003 0.00374 0.00048 0.00423 0.95491 D18 -1.11590 0.00004 0.00353 0.00054 0.00405 -1.11184 D19 3.11708 -0.00003 0.00396 0.00054 0.00449 3.12157 D20 -2.04339 0.00004 -0.01532 0.00024 -0.01508 -2.05846 D21 2.14734 0.00011 -0.01559 0.00071 -0.01488 2.13246 D22 0.09319 0.00015 -0.01613 0.00079 -0.01534 0.07786 D23 3.11892 0.00002 0.00010 0.00003 0.00014 3.11906 D24 -0.00261 -0.00000 -0.00016 -0.00002 -0.00018 -0.00279 D25 -0.03422 0.00002 0.00091 -0.00025 0.00066 -0.03355 D26 3.12744 -0.00000 0.00065 -0.00030 0.00035 3.12779 D27 -0.00099 -0.00001 0.00017 0.00016 0.00033 -0.00066 D28 3.12914 -0.00003 0.00041 -0.00022 0.00019 3.12933 D29 -3.13346 -0.00000 -0.00047 0.00038 -0.00009 -3.13355 D30 -0.00333 -0.00003 -0.00023 -0.00000 -0.00023 -0.00356 D31 -3.13502 0.00002 -0.00026 -0.00016 -0.00041 -3.13544 D32 -0.00456 0.00002 0.00052 -0.00042 0.00010 -0.00446 D33 2.98320 0.00001 0.00110 0.00084 0.00194 2.98514 D34 0.19308 -0.00003 -0.00129 -0.00073 -0.00202 0.19106 D35 -0.17838 0.00003 0.00137 0.00089 0.00225 -0.17613 D36 -2.96851 -0.00001 -0.00102 -0.00068 -0.00170 -2.97021 D37 0.00446 0.00000 0.00011 -0.00013 -0.00001 0.00445 D38 -3.11777 -0.00001 -0.00014 -0.00018 -0.00032 -3.11809 D39 0.00238 0.00001 -0.00011 -0.00013 -0.00024 0.00214 D40 -3.12500 0.00004 -0.00041 0.00034 -0.00007 -3.12507 D41 0.00945 0.00003 -0.00015 0.00041 0.00026 0.00971 D42 3.05217 0.00001 -0.00047 0.00051 0.00004 3.05221 D43 3.13913 -0.00000 0.00010 0.00001 0.00011 3.13925 D44 -0.10134 -0.00002 -0.00022 0.00012 -0.00010 -0.10144 D45 -1.59902 0.00000 0.00173 0.00127 0.00300 -1.59602 D46 2.68156 -0.00001 0.00176 0.00137 0.00313 2.68468 D47 0.48080 -0.00001 0.00182 0.00126 0.00308 0.48388 D48 0.50468 0.00001 0.00211 0.00167 0.00378 0.50846 D49 -1.49793 0.00000 0.00213 0.00177 0.00390 -1.49403 D50 2.58450 0.00000 0.00220 0.00166 0.00385 2.58836 D51 2.53286 0.00003 0.00183 0.00121 0.00305 2.53590 D52 0.53025 0.00002 0.00185 0.00131 0.00317 0.53341 D53 -1.67051 0.00002 0.00191 0.00120 0.00312 -1.66739 D54 2.02516 -0.00009 -0.00381 -0.00264 -0.00645 2.01871 D55 -0.11987 -0.00001 -0.00417 -0.00277 -0.00693 -0.12680 D56 -2.18795 -0.00000 -0.00426 -0.00250 -0.00676 -2.19471 D57 -0.66180 -0.00000 0.00054 -0.00011 0.00042 -0.66137 D58 -2.82030 -0.00001 0.00087 -0.00017 0.00070 -2.81960 D59 1.29190 -0.00000 0.00109 -0.00004 0.00104 1.29294 D60 1.38622 0.00000 0.00041 -0.00010 0.00031 1.38653 D61 -0.77228 -0.00001 0.00074 -0.00015 0.00059 -0.77169 D62 -2.94326 0.00000 0.00095 -0.00003 0.00093 -2.94233 D63 -2.75671 -0.00000 0.00058 -0.00007 0.00050 -2.75620 D64 1.36798 -0.00001 0.00091 -0.00013 0.00078 1.36876 D65 -0.80301 -0.00000 0.00113 -0.00000 0.00112 -0.80189 D66 -1.26188 0.00002 0.00178 0.00097 0.00275 -1.25912 D67 3.08802 -0.00001 0.00192 0.00104 0.00295 3.09097 D68 0.94924 0.00001 0.00168 0.00103 0.00271 0.95195 D69 2.67780 0.00000 -0.00247 -0.00117 -0.00363 2.67416 D70 0.61966 -0.00001 -0.00294 -0.00155 -0.00448 0.61518 D71 -1.46266 0.00000 -0.00302 -0.00149 -0.00451 -1.46717 D72 -1.48498 -0.00002 -0.00226 -0.00093 -0.00319 -1.48817 D73 2.74007 -0.00003 -0.00273 -0.00131 -0.00404 2.73604 D74 0.65776 -0.00002 -0.00282 -0.00125 -0.00407 0.65369 D75 0.71652 0.00001 -0.00293 -0.00091 -0.00385 0.71268 D76 -1.34161 -0.00000 -0.00340 -0.00129 -0.00469 -1.34631 D77 2.85926 0.00001 -0.00349 -0.00122 -0.00472 2.85453 D78 3.13875 -0.00001 -0.00020 0.00119 0.00100 3.13975 D79 1.13693 -0.00000 -0.00041 0.00094 0.00052 1.13745 D80 -1.01818 -0.00003 -0.00006 0.00087 0.00081 -1.01736 D81 -2.48793 -0.00003 0.00238 -0.00094 0.00143 -2.48650 D82 0.77184 -0.00001 0.00280 -0.00104 0.00174 0.77359 D83 -0.44308 -0.00003 0.00304 -0.00058 0.00247 -0.44061 D84 2.81670 -0.00001 0.00345 -0.00068 0.00278 2.81948 D85 1.64762 -0.00001 0.00293 -0.00062 0.00231 1.64992 D86 -1.37579 0.00001 0.00334 -0.00073 0.00262 -1.37317 D87 -0.31899 0.00001 0.00451 0.00276 0.00726 -0.31173 D88 -2.45576 0.00010 0.00469 0.00277 0.00747 -2.44830 D89 1.75278 0.00003 0.00470 0.00275 0.00746 1.76023 D90 0.59579 -0.00004 0.00158 -0.00423 -0.00265 0.59314 D91 2.90595 -0.00008 0.00128 -0.00429 -0.00302 2.90293 D92 -1.28574 -0.00001 0.00140 -0.00426 -0.00286 -1.28861 D93 -2.73810 0.00008 0.00014 0.00061 0.00075 -2.73735 D94 1.27532 0.00008 0.00018 0.00065 0.00083 1.27616 D95 -0.84344 0.00001 0.00006 0.00070 0.00076 -0.84268 D96 -0.57722 0.00004 0.02117 -0.00505 0.01612 -0.56109 D97 -2.89409 -0.00003 0.02184 -0.00507 0.01677 -2.87732 D98 1.57209 -0.00007 0.02097 -0.00524 0.01573 1.58782 D99 1.32236 -0.00005 -0.00019 -0.00112 -0.00131 1.32105 D100 -0.82869 -0.00019 -0.00034 -0.00109 -0.00143 -0.83012 D101 -2.69845 -0.00001 -0.00072 -0.00116 -0.00188 -2.70033 D102 2.25090 0.00042 0.01300 0.00005 0.01305 2.26395 D103 -0.04879 0.00021 0.01305 -0.00010 0.01295 -0.03583 D104 -2.24594 0.00023 0.01230 -0.00052 0.01178 -2.23416 D105 -3.10569 -0.00009 -0.00052 0.00076 0.00024 -3.10545 D106 1.29190 -0.00007 -0.00042 0.00070 0.00028 1.29218 D107 -0.94235 -0.00006 -0.00031 0.00077 0.00047 -0.94188 D108 1.28292 0.00005 -0.00010 0.00094 0.00084 1.28376 D109 -0.96541 -0.00000 -0.00037 0.00090 0.00053 -0.96488 D110 3.12617 0.00019 -0.00006 0.00065 0.00059 3.12676 D111 3.06209 0.00007 0.00461 0.00008 0.00469 3.06678 D112 -1.02598 0.00010 0.00440 0.00013 0.00452 -1.02146 D113 1.23218 0.00003 0.00433 0.00055 0.00489 1.23707 D114 -2.64166 -0.00001 -0.00638 0.00033 -0.00605 -2.64772 D115 -0.35853 0.00004 -0.00647 0.00025 -0.00622 -0.36475 D116 1.75180 -0.00010 -0.00643 0.00041 -0.00602 1.74578 Item Value Threshold Converged? Maximum Force 0.000417 0.002500 YES RMS Force 0.000081 0.001667 YES Maximum Displacement 0.041831 0.010000 NO RMS Displacement 0.009466 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362029 0.000000 3 C 6.969820 4.522056 0.000000 4 C 2.669905 2.121410 5.988743 0.000000 5 C 2.306640 3.517748 7.224862 1.410573 0.000000 6 C 2.225121 2.204177 5.210759 1.398218 2.383543 7 C 6.477767 4.108238 1.523344 5.623679 6.912466 8 C 5.933345 4.709577 2.565394 5.748883 6.878092 9 C 4.397977 3.776135 3.221929 4.394335 5.425000 10 C 4.429258 2.544204 3.385853 3.641181 4.889307 11 N 3.539183 4.285710 8.219474 2.420201 1.353577 12 N 1.337749 4.436238 7.639834 2.377606 1.347598 13 N 1.338791 3.525065 5.779925 2.444371 2.814920 14 N 4.031168 1.311801 5.636955 1.382342 2.557390 15 N 3.565744 1.385692 4.138503 2.206360 3.523401 16 O 6.468216 5.410883 3.757749 6.444017 7.555453 17 O 3.992168 4.636787 4.550558 4.757560 5.536362 18 O 11.736718 9.647783 7.607495 10.448042 11.129174 19 O 10.563792 8.827391 5.947339 9.654051 10.421117 20 O 7.814001 3.796599 3.693780 5.654572 6.918298 21 O 11.408736 8.206986 5.249571 9.798699 10.936357 22 O 12.493654 9.970150 6.989435 11.174383 12.097605 23 O 6.696521 3.958864 3.046226 5.096417 6.133887 24 O 9.524950 7.100501 3.512828 8.399237 9.457611 25 O 5.683764 2.771581 2.425681 4.454914 5.812756 26 O 7.706671 4.500454 1.450685 6.245684 7.543062 27 O 10.240578 7.580976 5.345457 8.733246 9.647288 28 O 9.175702 5.799898 3.713159 7.391868 8.546075 29 P 11.309782 9.034492 6.408607 10.050071 10.882696 30 P 7.579464 4.199166 2.640672 5.810505 7.016411 31 P 9.966172 7.049480 4.161186 8.474877 9.555581 32 H 1.087509 5.396177 7.624181 3.757149 3.270009 33 H 5.421185 1.080192 4.205888 3.177166 4.551840 34 H 7.804527 5.609978 1.093311 7.017316 8.214859 35 H 6.288918 4.261016 1.092477 5.428689 6.558964 36 H 7.419631 4.803549 2.149566 6.482873 7.812761 37 H 6.412058 5.542398 2.663019 6.447411 7.491903 38 H 4.237806 3.733015 2.984846 4.186378 5.144853 39 H 4.682289 3.082228 4.237936 4.070534 5.251581 40 H 3.832454 5.263041 9.048910 3.314268 2.035839 41 H 4.346016 4.095198 8.134451 2.625847 2.046400 42 H 7.422918 6.153018 3.891787 7.326878 8.474130 43 H 3.018796 4.358446 5.076401 4.074587 4.695340 44 H 11.129324 9.322632 7.538542 9.944481 10.532909 45 H 10.054952 8.264510 5.070087 9.186279 10.031307 46 H 7.742058 3.750846 4.451387 5.422232 6.588840 47 H 12.088573 9.054157 5.999712 10.557066 11.643534 6 7 8 9 10 6 C 0.000000 7 C 4.667511 0.000000 8 C 4.535351 1.544840 0.000000 9 C 3.103161 2.388490 1.537224 0.000000 10 C 2.553144 2.345117 2.369984 1.546763 0.000000 11 N 3.648564 8.004783 8.110893 6.698798 6.056500 12 N 2.682042 7.262776 6.938299 5.410690 5.193767 13 N 1.345518 5.178746 4.633647 3.102176 3.122357 14 N 2.295376 5.353692 5.844607 4.729117 3.662379 15 N 1.379160 3.496966 3.682602 2.528808 1.465196 16 O 5.176549 2.447987 1.415848 2.389014 2.907642 17 O 3.361568 3.646924 2.437471 1.390409 2.487936 18 O 10.519775 9.096360 9.939491 10.048613 10.207809 19 O 9.406439 7.461325 8.079896 8.347588 8.794966 20 O 5.709597 4.208857 5.624258 5.639716 4.765293 21 O 9.593668 6.543580 7.765542 8.409080 8.287885 22 O 11.014350 8.471167 9.411820 9.911850 10.089148 23 O 5.009027 4.096931 5.053054 4.812000 4.578426 24 O 7.965536 5.010329 5.884762 6.460724 6.734015 25 O 3.643930 1.440984 2.385611 2.368901 1.417056 26 O 5.743265 2.420671 3.818005 4.352586 4.059738 27 O 8.704335 6.793596 7.825016 8.050670 8.040080 28 O 7.288820 4.916166 6.234396 6.561093 6.217532 29 P 9.948836 7.919375 8.787811 9.087729 9.290699 30 P 5.643731 3.656818 4.947181 5.061409 4.621464 31 P 8.255479 5.581108 6.705748 7.174067 7.146438 32 H 3.212857 7.110559 6.362339 4.865223 5.147819 33 H 3.227832 3.837335 4.756859 4.147948 2.811568 34 H 6.175567 2.172475 2.892218 3.862378 4.284193 35 H 4.688923 2.179137 2.801207 2.994391 3.350071 36 H 5.560652 1.096312 2.189029 3.299744 3.096751 37 H 5.232725 2.213097 1.099501 2.191318 3.341715 38 H 3.031467 2.700335 2.148051 1.103806 2.149340 39 H 2.988975 2.949464 2.800177 2.175964 1.096968 40 H 4.417621 8.866813 8.880651 7.425631 6.907744 41 H 3.998633 8.001002 8.296894 6.976167 6.191077 42 H 6.091032 2.705299 1.949574 3.237431 3.729268 43 H 2.701161 4.276666 3.265943 1.909991 2.674080 44 H 10.047719 9.003985 9.755625 9.733567 9.937088 45 H 8.828913 6.579928 7.181504 7.543850 8.029801 46 H 5.710673 4.974544 6.304216 6.119845 5.194982 47 H 10.356731 7.354682 8.494794 9.141749 9.118944 11 12 13 14 15 11 N 0.000000 12 N 2.323915 0.000000 13 N 4.167467 2.410426 0.000000 14 N 3.070622 3.718282 3.589857 0.000000 15 N 4.626182 4.039199 2.457659 2.261795 0.000000 16 O 8.814859 7.546621 5.165828 6.569645 4.350579 17 O 6.879997 5.206818 2.813960 5.401951 3.261688 18 O 11.404170 11.753274 11.189229 9.915053 10.000975 19 O 10.977713 10.847133 9.885492 9.311051 8.855452 20 O 7.390946 7.899842 6.878586 4.558719 4.595443 21 O 11.473449 11.684749 10.441455 8.979532 8.561253 22 O 12.565956 12.721009 11.700365 10.546003 10.227681 23 O 6.735732 6.858640 5.893713 4.502800 4.280209 24 O 10.187797 9.967487 8.570067 7.903591 7.091396 25 O 6.841522 6.316184 4.416468 4.062070 2.322271 26 O 8.365646 8.182195 6.566989 5.581787 4.556864 27 O 10.060446 10.359567 9.497490 8.059688 7.962760 28 O 9.063723 9.367458 8.244794 6.525295 6.275479 29 P 11.318752 11.480240 10.607501 9.500046 9.285708 30 P 7.636653 7.811576 6.618607 5.002615 4.615379 31 P 10.128610 10.244100 9.049778 7.769959 7.325694 32 H 4.380546 2.057704 2.060035 5.117714 4.485489 33 H 5.201491 5.513293 4.507795 2.131723 2.144020 34 H 9.234381 8.548144 6.615821 6.718504 5.156244 35 H 7.547779 6.921376 5.197236 5.215975 3.823070 36 H 8.876441 8.204491 6.099970 6.098873 4.317546 37 H 8.731819 7.457591 5.189014 6.613355 4.514794 38 H 6.372035 5.151854 3.073523 4.545921 2.622991 39 H 6.415513 5.489309 3.409809 4.135766 2.098031 40 H 1.009232 2.502626 4.708545 4.067261 5.507610 41 H 1.008813 3.231794 4.767677 2.791813 4.727346 42 H 9.716907 8.495934 6.119063 7.362401 5.187820 43 H 6.048305 4.261646 1.903303 4.911640 2.986579 44 H 10.785294 11.110182 10.665050 9.501595 9.642565 45 H 10.684584 10.431435 9.289015 8.856524 8.208984 46 H 6.899965 7.664435 6.939928 4.244861 4.749830 47 H 12.161961 12.359540 11.158086 9.781651 9.379417 16 17 18 19 20 16 O 0.000000 17 O 2.696977 0.000000 18 O 11.277234 11.212590 0.000000 19 O 9.402398 9.436388 2.504354 0.000000 20 O 6.542855 6.976666 7.184325 6.737112 0.000000 21 O 8.796978 9.753423 4.573287 4.165138 4.801251 22 O 10.604473 11.148658 2.596400 2.658244 6.986966 23 O 6.343727 6.081941 5.770678 4.926492 2.632244 24 O 7.088008 7.703108 4.557965 2.856322 4.708707 25 O 3.070735 3.607918 9.421922 8.071361 3.661174 26 O 4.844255 5.733504 7.078644 5.804884 2.486674 27 O 9.096830 9.328419 2.561589 2.551335 4.778445 28 O 7.345965 7.937640 5.090201 4.580520 2.485678 29 P 10.074767 10.290759 1.588854 1.597929 6.393794 30 P 6.087423 6.433354 6.128379 5.310330 1.602796 31 P 7.877609 8.499079 4.067316 3.245398 4.047202 32 H 6.812431 4.185803 12.393510 11.107375 8.784364 33 H 5.429470 5.183372 9.367906 8.621347 2.931444 34 H 3.978097 5.065661 7.533404 5.652091 4.503921 35 H 4.170104 4.285927 7.191862 5.522211 3.878990 36 H 2.544888 4.415076 9.582309 7.970138 4.459931 37 H 2.086403 2.877617 9.612179 7.571352 6.149655 38 H 3.320846 2.077424 9.154329 7.472826 5.380186 39 H 2.781097 2.630617 11.263220 9.841997 5.489209 40 H 9.588779 7.493272 11.909621 11.520946 8.321172 41 H 9.046804 7.334793 10.981615 10.733768 6.865483 42 H 0.969552 3.604413 11.372991 9.434317 6.814735 43 H 3.616480 0.986358 11.330461 9.679144 7.120138 44 H 11.129973 10.839405 0.972859 2.531655 7.203113 45 H 8.479845 8.644599 3.344253 0.987599 6.230290 46 H 7.258888 7.407861 7.103635 6.930713 0.972808 47 H 9.556723 10.459239 4.093618 3.834465 5.714569 21 22 23 24 25 21 O 0.000000 22 O 2.851261 0.000000 23 O 4.852678 6.101194 0.000000 24 O 2.648067 3.528366 3.540884 0.000000 25 O 7.060990 9.072035 3.903888 5.756921 0.000000 26 O 4.266227 6.379304 2.640326 3.216286 2.804904 27 O 2.556796 2.558589 3.713609 2.562351 7.096539 28 O 2.463408 4.523074 2.628185 2.631927 5.060155 29 P 3.259991 1.481073 5.086363 3.113359 8.404827 30 P 4.022137 5.904271 1.473793 3.255491 3.557854 31 P 1.587731 3.087814 3.423453 1.486693 6.051656 32 H 12.184289 13.158915 7.533120 10.164301 6.458095 33 H 7.520982 9.496203 3.738750 6.692204 2.495496 34 H 5.024142 6.636448 3.778207 3.137533 3.379022 35 H 5.539136 6.923455 2.477945 3.508004 2.736557 36 H 6.539435 8.690584 4.838483 5.318723 2.054367 37 H 7.632904 9.029478 5.226509 5.527511 3.306199 38 H 7.929624 9.198414 4.079637 5.838913 2.730352 39 H 9.129210 11.058037 5.616907 7.680581 2.073859 40 H 12.269723 13.210955 7.506788 10.916110 7.753376 41 H 11.014389 12.157930 6.414127 9.933968 6.789019 42 H 8.631034 10.484262 6.729054 7.014833 3.602005 43 H 10.164227 11.481870 6.131418 8.120914 3.968317 44 H 5.180720 3.421924 5.518104 4.752072 9.268729 45 H 3.830482 2.977342 4.447179 2.022259 7.281049 46 H 5.253085 7.220338 2.728107 5.236457 4.271470 47 H 0.988640 2.015542 5.517298 2.975807 7.933316 26 27 28 29 30 26 O 0.000000 27 O 4.613087 0.000000 28 O 2.517721 2.541559 0.000000 29 P 5.897293 1.654940 4.069235 0.000000 30 P 1.587176 3.702997 1.660657 5.204484 0.000000 31 P 3.341009 1.640341 1.599945 2.752177 2.887850 32 H 8.488491 10.990083 10.026789 11.964645 8.448387 33 H 3.895090 7.152850 5.139102 8.677501 3.616355 34 H 2.046582 5.363521 3.999923 6.204069 3.328556 35 H 2.084874 5.114594 3.848214 6.134824 2.644751 36 H 2.662439 7.188927 5.144347 8.312776 4.101288 37 H 4.074982 7.645331 6.344098 8.424558 5.218376 38 H 4.122249 7.294784 6.065323 8.275231 4.591704 39 H 4.866267 9.044134 7.099314 10.315093 5.535615 40 H 9.249972 10.728779 9.891953 11.914508 8.495755 41 H 8.105807 9.619382 8.595977 10.938066 7.247874 42 H 4.925724 9.169997 7.415974 10.081534 6.320523 43 H 6.162736 9.531136 8.211569 10.526917 6.645764 44 H 7.123156 2.868878 5.300700 2.163652 6.104338 45 H 5.018899 2.604469 4.118319 2.138953 4.728785 46 H 3.345844 4.871672 2.909777 6.517972 2.150067 47 H 5.134192 2.605225 3.303185 2.786921 4.855737 31 32 33 34 35 31 P 0.000000 32 H 10.717450 0.000000 33 H 6.503728 6.438674 0.000000 34 H 4.063240 8.371560 5.287267 0.000000 35 H 4.218302 6.926569 4.159784 1.781577 0.000000 36 H 5.816502 8.049566 4.355113 2.478099 3.072660 37 H 6.550759 6.733942 5.614008 2.624344 2.781119 38 H 6.577598 4.734598 4.166711 3.643346 2.400444 39 H 8.078368 5.330610 3.313970 5.055399 4.354185 40 H 10.889735 4.482851 6.195622 10.035177 8.318192 41 H 9.733292 5.264618 4.870753 9.174557 7.506881 42 H 7.844957 7.757121 6.045902 3.881384 4.479266 43 H 8.839716 3.212408 5.080332 5.703455 4.661108 44 H 4.405835 11.755751 9.145624 7.536465 6.994302 45 H 2.779308 10.593961 8.040338 4.703882 4.706095 46 H 4.456899 8.751284 2.981360 5.302764 4.450811 47 H 2.123442 12.831788 8.413603 5.681800 6.211487 36 37 38 39 40 36 H 0.000000 37 H 2.798608 0.000000 38 H 3.760294 2.413319 0.000000 39 H 3.411804 3.856927 3.048333 0.000000 40 H 9.770943 9.445116 7.057349 7.260103 0.000000 41 H 8.827442 8.946518 6.626995 6.596491 1.741796 42 H 2.468003 2.301971 4.054884 3.622256 10.507005 43 H 5.123096 3.720441 2.287869 2.847223 6.606816 44 H 9.589675 9.426051 8.782513 11.013788 11.235333 45 H 7.062878 6.652836 6.720816 9.054143 11.275096 46 H 5.325323 6.840140 5.778545 5.932208 7.807512 47 H 7.380669 8.267283 8.603100 9.990032 12.919913 41 42 43 44 45 41 H 0.000000 42 H 9.908487 0.000000 43 H 6.579803 4.549955 0.000000 44 H 10.401306 11.298093 10.889838 0.000000 45 H 10.476763 8.479490 8.952020 3.387380 0.000000 46 H 6.282592 7.610189 7.429515 7.059430 6.539157 47 H 11.709651 9.369475 10.868310 4.819630 3.663669 46 47 46 H 0.000000 47 H 6.103982 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.693092 -1.444646 -1.746345 2 6 0 3.019321 -0.667978 1.611486 3 6 0 -0.129112 2.046694 -0.168096 4 6 0 4.307967 -1.921923 0.485700 5 6 0 5.101760 -2.936317 -0.089290 6 6 0 4.303804 -0.692126 -0.179579 7 6 0 1.164252 2.734989 0.249081 8 6 0 2.044854 3.165426 -0.944986 9 6 0 2.945183 1.932584 -1.125442 10 6 0 3.177518 1.536735 0.351649 11 7 0 5.215807 -4.165318 0.466336 12 7 0 5.788756 -2.669718 -1.217555 13 7 0 4.983011 -0.399582 -1.303640 14 7 0 3.495308 -1.890351 1.603492 15 7 0 3.457832 0.112926 0.554114 16 8 0 2.872480 4.264021 -0.609206 17 8 0 4.091137 2.210173 -1.862308 18 8 0 -5.964393 -2.712671 -1.250652 19 8 0 -4.829994 -0.813513 -2.424590 20 8 0 -0.567408 -0.171317 2.752921 21 8 0 -5.026946 0.927620 1.354040 22 8 0 -6.695813 -0.307907 -0.599941 23 8 0 -0.682948 -0.921843 0.232589 24 8 0 -3.445580 1.055075 -0.766171 25 8 0 1.968658 1.830038 1.030381 26 8 0 -0.826280 1.594001 1.020817 27 8 0 -4.383443 -1.181688 0.060235 28 8 0 -2.736425 0.044314 1.558157 29 15 0 -5.593251 -1.178489 -1.069005 30 15 0 -1.103040 0.049317 1.258473 31 15 0 -3.864229 0.322622 0.457962 32 1 0 6.265271 -1.277553 -2.655942 33 1 0 2.333488 -0.262188 2.340720 34 1 0 -0.803490 2.744608 -0.671543 35 1 0 0.059230 1.193287 -0.823635 36 1 0 0.925808 3.594208 0.886880 37 1 0 1.456395 3.367196 -1.851578 38 1 0 2.335132 1.135459 -1.584590 39 1 0 4.003906 2.127579 0.765564 40 1 0 5.684546 -4.886756 -0.061262 41 1 0 4.597650 -4.426428 1.219601 42 1 0 2.313784 5.053371 -0.539797 43 1 0 4.588148 1.359707 -1.913188 44 1 0 -5.295394 -3.209581 -1.752624 45 1 0 -4.248009 -0.030340 -2.271999 46 1 0 -0.457659 -1.118793 2.944234 47 1 0 -5.892184 0.767726 0.903257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2032252 0.0581430 0.0521313 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4067.7508384307 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67200525 A.U. after 10 cycles Convg = 0.4799D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000427879 RMS 0.000067842 Step number 73 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.65D+00 RLast= 5.44D-02 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00116 0.00189 0.00272 0.00504 0.00546 Eigenvalues --- 0.00609 0.00720 0.00769 0.00892 0.01277 Eigenvalues --- 0.01786 0.01932 0.02007 0.02124 0.02146 Eigenvalues --- 0.02254 0.02384 0.02423 0.02658 0.02776 Eigenvalues --- 0.02870 0.03048 0.03351 0.03481 0.03903 Eigenvalues --- 0.04259 0.04634 0.04929 0.05276 0.05320 Eigenvalues --- 0.05419 0.05503 0.05646 0.05847 0.06109 Eigenvalues --- 0.06160 0.06523 0.06669 0.07091 0.07557 Eigenvalues --- 0.07860 0.09551 0.10415 0.12072 0.13004 Eigenvalues --- 0.13592 0.14005 0.14126 0.14871 0.15069 Eigenvalues --- 0.15364 0.15424 0.15763 0.15964 0.15994 Eigenvalues --- 0.16003 0.16013 0.16199 0.16215 0.16287 Eigenvalues --- 0.16541 0.16741 0.17177 0.17350 0.17896 Eigenvalues --- 0.18882 0.19167 0.20109 0.20881 0.21205 Eigenvalues --- 0.21446 0.22970 0.23547 0.23702 0.23857 Eigenvalues --- 0.24305 0.24805 0.24999 0.25061 0.25578 Eigenvalues --- 0.25846 0.26409 0.27164 0.28225 0.29130 Eigenvalues --- 0.29594 0.32506 0.33933 0.34079 0.34193 Eigenvalues --- 0.34266 0.34344 0.34695 0.36311 0.38863 Eigenvalues --- 0.39191 0.40058 0.41126 0.42712 0.43349 Eigenvalues --- 0.44045 0.44326 0.45476 0.46925 0.48060 Eigenvalues --- 0.50088 0.51116 0.51180 0.51639 0.52660 Eigenvalues --- 0.53538 0.53719 0.55283 0.56505 0.57194 Eigenvalues --- 0.61295 0.62224 0.63695 0.64565 0.68246 Eigenvalues --- 0.69230 0.76146 0.76968 0.78532 0.79298 Eigenvalues --- 0.80489 0.93641 0.97031 0.97562 0.98270 Eigenvalues --- 0.99221 0.99568 1.00051 1.01034 1.07230 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.455 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.67715 0.49674 -0.49103 -0.75510 -0.25009 DIIS coeff's: 0.50896 -0.16635 0.09430 -0.27966 0.16508 Cosine: 0.566 > 0.500 Length: 1.113 GDIIS step was calculated using 10 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01236997 RMS(Int)= 0.00001692 Iteration 2 RMS(Cart)= 0.00004157 RMS(Int)= 0.00000665 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000665 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52798 -0.00002 0.00001 -0.00003 -0.00002 2.52796 R2 2.52995 -0.00002 -0.00002 0.00000 -0.00002 2.52993 R3 2.05509 0.00000 0.00004 -0.00003 0.00002 2.05511 R4 2.47895 -0.00003 -0.00005 0.00006 0.00001 2.47895 R5 2.61858 -0.00004 -0.00003 -0.00003 -0.00006 2.61851 R6 2.04127 -0.00001 0.00002 -0.00006 -0.00004 2.04123 R7 2.87870 -0.00013 -0.00011 0.00024 0.00013 2.87883 R8 2.74140 -0.00010 -0.00040 0.00011 -0.00029 2.74111 R9 2.06606 0.00004 -0.00001 0.00005 0.00004 2.06610 R10 2.06448 0.00005 -0.00010 0.00014 0.00004 2.06452 R11 2.66560 0.00003 -0.00003 0.00006 0.00003 2.66562 R12 2.64225 0.00002 0.00000 -0.00004 -0.00004 2.64221 R13 2.61225 -0.00002 0.00003 -0.00001 0.00001 2.61226 R14 2.55789 -0.00004 -0.00010 -0.00008 -0.00019 2.55770 R15 2.54659 -0.00003 0.00003 0.00002 0.00006 2.54665 R16 2.54266 0.00002 -0.00001 0.00002 0.00001 2.54268 R17 2.60624 0.00003 0.00001 -0.00006 -0.00004 2.60619 R18 2.91932 -0.00008 -0.00047 0.00013 -0.00033 2.91899 R19 2.72307 0.00001 -0.00001 -0.00004 -0.00004 2.72303 R20 2.07173 0.00001 0.00001 -0.00003 -0.00002 2.07171 R21 2.90493 0.00001 0.00001 0.00005 0.00006 2.90499 R22 2.67556 0.00004 0.00014 -0.00006 0.00008 2.67565 R23 2.07776 -0.00001 0.00004 -0.00000 0.00004 2.07780 R24 2.92296 -0.00001 0.00019 -0.00006 0.00012 2.92308 R25 2.62749 -0.00007 0.00010 0.00002 0.00012 2.62761 R26 2.08589 0.00002 0.00006 -0.00010 -0.00004 2.08585 R27 2.76882 0.00003 0.00000 0.00005 0.00005 2.76887 R28 2.67785 0.00004 -0.00019 0.00007 -0.00011 2.67773 R29 2.07297 0.00000 -0.00001 -0.00002 -0.00003 2.07294 R30 1.90717 -0.00001 0.00002 -0.00006 -0.00004 1.90713 R31 1.90638 -0.00001 0.00000 -0.00006 -0.00006 1.90633 R32 1.83219 0.00001 0.00005 -0.00001 0.00004 1.83223 R33 1.86395 -0.00004 -0.00004 0.00009 0.00004 1.86399 R34 3.00250 0.00015 0.00014 0.00021 0.00035 3.00285 R35 1.83844 0.00001 0.00003 -0.00001 0.00003 1.83847 R36 3.01965 0.00003 0.00066 0.00005 0.00071 3.02036 R37 1.86629 0.00006 -0.00013 0.00000 -0.00013 1.86617 R38 3.02885 0.00006 -0.00010 0.00006 -0.00004 3.02880 R39 1.83834 -0.00004 0.00019 -0.00008 0.00011 1.83845 R40 3.00038 0.00002 -0.00020 0.00010 -0.00009 3.00028 R41 1.86826 -0.00001 -0.00002 -0.00006 -0.00008 1.86817 R42 2.79882 -0.00002 0.00016 -0.00004 0.00012 2.79894 R43 2.78507 0.00000 0.00007 -0.00004 0.00003 2.78510 R44 2.80944 0.00005 -0.00011 0.00003 -0.00008 2.80936 R45 2.99933 -0.00006 -0.00010 0.00005 -0.00004 2.99928 R46 3.12738 -0.00011 -0.00155 -0.00003 -0.00158 3.12581 R47 3.09980 0.00014 0.00104 -0.00010 0.00094 3.10074 R48 3.13819 0.00002 0.00010 0.00005 0.00015 3.13833 R49 3.02346 -0.00020 -0.00002 -0.00021 -0.00023 3.02323 A1 2.24218 0.00001 0.00005 0.00001 0.00006 2.24225 A2 2.01939 -0.00001 -0.00003 -0.00001 -0.00004 2.01935 A3 2.02161 -0.00000 -0.00002 -0.00001 -0.00003 2.02158 A4 1.98849 0.00003 0.00002 -0.00004 -0.00002 1.98847 A5 2.19512 0.00001 -0.00002 0.00019 0.00016 2.19528 A6 2.09944 -0.00005 0.00001 -0.00016 -0.00015 2.09929 A7 1.90137 0.00001 -0.00034 0.00021 -0.00013 1.90123 A8 1.94054 0.00001 -0.00035 0.00001 -0.00034 1.94021 A9 1.95079 -0.00003 -0.00011 0.00036 0.00025 1.95103 A10 1.85475 -0.00007 0.00046 -0.00031 0.00016 1.85491 A11 1.90801 0.00007 0.00037 -0.00052 -0.00014 1.90786 A12 1.90571 0.00002 -0.00000 0.00020 0.00020 1.90591 A13 2.02666 -0.00000 -0.00006 0.00001 -0.00005 2.02661 A14 2.31430 0.00000 -0.00002 0.00011 0.00008 2.31438 A15 1.94218 -0.00000 0.00009 -0.00012 -0.00003 1.94215 A16 2.13298 0.00002 0.00000 0.00003 0.00003 2.13302 A17 2.07819 0.00002 -0.00001 0.00001 0.00000 2.07819 A18 2.07185 -0.00004 0.00001 -0.00004 -0.00003 2.07182 A19 2.19842 -0.00005 0.00012 -0.00003 0.00009 2.19851 A20 1.83601 -0.00002 -0.00012 0.00013 0.00002 1.83603 A21 2.24869 0.00006 -0.00000 -0.00010 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1.99258 -0.00007 -0.00047 -0.00011 -0.00059 1.99199 A41 1.85073 0.00001 0.00064 -0.00017 0.00050 1.85122 A42 1.91309 0.00003 -0.00018 0.00014 -0.00005 1.91303 A43 1.87356 0.00001 0.00027 -0.00002 0.00024 1.87380 A44 1.90407 0.00003 0.00008 0.00009 0.00018 1.90424 A45 1.92884 -0.00002 -0.00033 0.00007 -0.00027 1.92857 A46 2.06416 0.00000 0.00036 0.00017 0.00053 2.06469 A47 2.08275 0.00001 0.00039 0.00015 0.00055 2.08330 A48 2.08279 -0.00000 0.00045 0.00017 0.00063 2.08343 A49 2.06651 -0.00001 -0.00000 -0.00003 -0.00003 2.06648 A50 1.95440 0.00003 -0.00011 0.00003 -0.00008 1.95432 A51 1.81267 -0.00000 -0.00006 0.00007 0.00001 1.81268 A52 1.84533 -0.00001 0.00007 -0.00004 0.00002 1.84535 A53 2.20499 -0.00001 0.00011 0.00020 0.00030 2.20529 A54 2.22822 0.00002 -0.00009 -0.00022 -0.00033 2.22789 A55 1.88794 0.00005 -0.00000 -0.00007 -0.00007 1.88787 A56 1.84470 -0.00006 -0.00084 0.00073 -0.00010 1.84460 A57 1.97312 -0.00010 -0.00032 -0.00047 -0.00080 1.97232 A58 1.90872 -0.00009 -0.00003 -0.00033 -0.00035 1.90837 A59 1.93386 0.00004 0.00024 0.00029 0.00054 1.93440 A60 1.89858 -0.00003 -0.00030 0.00021 -0.00010 1.89848 A61 1.92464 -0.00005 0.00000 0.00001 0.00009 1.92472 A62 2.10623 0.00019 -0.00015 -0.00000 -0.00015 2.10608 A63 1.97693 0.00027 0.00031 0.00012 0.00042 1.97736 A64 2.17573 -0.00043 -0.00030 -0.00003 -0.00033 2.17540 A65 1.80815 -0.00001 -0.00069 -0.00008 -0.00077 1.80738 A66 2.01517 0.00002 0.00045 0.00015 0.00060 2.01577 A67 1.82028 -0.00005 0.00007 -0.00001 0.00005 1.82034 A68 2.08288 -0.00001 -0.00047 0.00008 -0.00039 2.08249 A69 1.80300 -0.00002 0.00076 -0.00008 0.00067 1.80367 A70 1.90629 0.00007 -0.00001 -0.00009 -0.00010 1.90619 A71 2.05224 0.00002 0.00076 0.00025 0.00100 2.05325 A72 1.78781 -0.00003 -0.00033 -0.00065 -0.00097 1.78683 A73 1.73151 0.00017 -0.00012 0.00009 -0.00003 1.73148 A74 2.07988 0.00001 -0.00023 -0.00023 -0.00046 2.07942 A75 1.98667 -0.00008 -0.00064 0.00019 -0.00045 1.98622 A76 1.77365 -0.00008 0.00059 0.00038 0.00097 1.77462 A77 2.07509 -0.00006 0.00064 -0.00018 0.00047 2.07556 A78 1.82812 0.00009 -0.00048 0.00006 -0.00042 1.82770 A79 1.76644 0.00024 0.00007 -0.00001 0.00005 1.76650 A80 1.91910 0.00007 -0.00011 0.00010 -0.00001 1.91909 A81 2.04138 -0.00008 -0.00051 0.00013 -0.00038 2.04100 A82 1.80321 -0.00026 0.00037 -0.00011 0.00026 1.80347 D1 -0.00304 -0.00000 0.00007 -0.00014 -0.00007 -0.00311 D2 3.14146 -0.00001 0.00004 -0.00007 -0.00003 3.14143 D3 -0.00029 -0.00000 -0.00026 0.00031 0.00005 -0.00024 D4 3.13840 0.00000 -0.00024 0.00024 0.00001 3.13841 D5 0.01122 -0.00001 -0.00060 0.00034 -0.00026 0.01096 D6 3.13497 -0.00004 -0.00045 -0.00041 -0.00086 3.13411 D7 -0.01376 -0.00000 0.00048 -0.00035 0.00014 -0.01363 D8 -3.05798 0.00001 -0.00007 0.00033 0.00026 -3.05773 D9 -3.13860 0.00002 0.00034 0.00036 0.00070 -3.13790 D10 0.10037 0.00003 -0.00021 0.00104 0.00082 0.10119 D11 3.06522 0.00011 -0.00171 0.00139 -0.00031 3.06491 D12 0.99847 0.00011 -0.00179 0.00133 -0.00047 0.99800 D13 -1.05130 0.00007 -0.00118 0.00101 -0.00017 -1.05147 D14 -1.17966 0.00004 -0.00155 0.00115 -0.00039 -1.18006 D15 3.03677 0.00003 -0.00163 0.00108 -0.00056 3.03621 D16 0.98700 -0.00000 -0.00102 0.00076 -0.00026 0.98674 D17 0.95491 0.00004 -0.00188 0.00167 -0.00020 0.95471 D18 -1.11184 0.00004 -0.00196 0.00161 -0.00036 -1.11220 D19 3.12157 -0.00000 -0.00135 0.00129 -0.00006 3.12151 D20 -2.05846 0.00011 -0.00265 0.00116 -0.00149 -2.05995 D21 2.13246 0.00013 -0.00232 0.00121 -0.00111 2.13135 D22 0.07786 0.00012 -0.00277 0.00141 -0.00136 0.07650 D23 3.11906 0.00002 0.00001 0.00035 0.00036 3.11941 D24 -0.00279 0.00001 -0.00050 0.00038 -0.00012 -0.00291 D25 -0.03355 0.00001 0.00147 -0.00057 0.00090 -0.03265 D26 3.12779 -0.00000 0.00096 -0.00053 0.00043 3.12821 D27 -0.00066 -0.00001 0.00031 -0.00020 0.00011 -0.00055 D28 3.12933 -0.00003 0.00094 -0.00072 0.00023 3.12955 D29 -3.13355 -0.00001 -0.00085 0.00052 -0.00033 -3.13387 D30 -0.00356 -0.00002 -0.00022 0.00001 -0.00021 -0.00377 D31 -3.13544 0.00003 -0.00092 0.00067 -0.00025 -3.13568 D32 -0.00446 0.00002 0.00049 -0.00021 0.00028 -0.00418 D33 2.98514 0.00001 0.00185 0.00079 0.00264 2.98778 D34 0.19106 -0.00002 -0.00211 -0.00080 -0.00291 0.18815 D35 -0.17613 0.00002 0.00236 0.00076 0.00311 -0.17302 D36 -2.97021 -0.00001 -0.00161 -0.00083 -0.00243 -2.97264 D37 0.00445 0.00000 0.00034 -0.00024 0.00011 0.00456 D38 -3.11809 -0.00001 -0.00015 -0.00020 -0.00035 -3.11845 D39 0.00214 0.00001 0.00005 -0.00012 -0.00007 0.00207 D40 -3.12507 0.00003 -0.00073 0.00051 -0.00021 -3.12529 D41 0.00971 0.00002 -0.00014 0.00019 0.00005 0.00976 D42 3.05221 0.00000 0.00044 -0.00047 -0.00003 3.05218 D43 3.13925 0.00000 0.00052 -0.00034 0.00017 3.13942 D44 -0.10144 -0.00001 0.00110 -0.00100 0.00010 -0.10135 D45 -1.59602 0.00003 0.00206 -0.00044 0.00163 -1.59439 D46 2.68468 0.00001 0.00204 -0.00024 0.00180 2.68648 D47 0.48388 0.00001 0.00208 -0.00036 0.00172 0.48560 D48 0.50846 -0.00000 0.00218 -0.00008 0.00210 0.51056 D49 -1.49403 -0.00002 0.00216 0.00012 0.00227 -1.49175 D50 2.58836 -0.00002 0.00220 -0.00000 0.00220 2.59055 D51 2.53590 0.00004 0.00197 -0.00021 0.00176 2.53766 D52 0.53341 0.00002 0.00195 -0.00001 0.00193 0.53535 D53 -1.66739 0.00002 0.00199 -0.00013 0.00186 -1.66553 D54 2.01871 -0.00007 -0.00420 0.00055 -0.00365 2.01506 D55 -0.12680 -0.00000 -0.00442 0.00060 -0.00381 -0.13061 D56 -2.19471 -0.00001 -0.00477 0.00089 -0.00388 -2.19859 D57 -0.66137 0.00001 0.00063 -0.00043 0.00019 -0.66118 D58 -2.81960 -0.00002 0.00115 -0.00080 0.00035 -2.81925 D59 1.29294 -0.00001 0.00136 -0.00087 0.00048 1.29342 D60 1.38653 0.00001 0.00067 -0.00052 0.00014 1.38668 D61 -0.77169 -0.00002 0.00119 -0.00089 0.00030 -0.77139 D62 -2.94233 -0.00001 0.00140 -0.00097 0.00043 -2.94190 D63 -2.75620 0.00001 0.00076 -0.00064 0.00011 -2.75609 D64 1.36876 -0.00002 0.00128 -0.00101 0.00027 1.36903 D65 -0.80189 -0.00000 0.00149 -0.00108 0.00040 -0.80148 D66 -1.25912 0.00000 0.00529 -0.00073 0.00457 -1.25455 D67 3.09097 -0.00000 0.00534 -0.00058 0.00474 3.09571 D68 0.95195 0.00001 0.00519 -0.00049 0.00470 0.95665 D69 2.67416 -0.00002 -0.00271 0.00058 -0.00212 2.67204 D70 0.61518 -0.00000 -0.00321 0.00078 -0.00242 0.61276 D71 -1.46717 0.00000 -0.00308 0.00073 -0.00235 -1.46952 D72 -1.48817 -0.00004 -0.00242 0.00052 -0.00190 -1.49007 D73 2.73604 -0.00002 -0.00292 0.00072 -0.00220 2.73384 D74 0.65369 -0.00002 -0.00279 0.00066 -0.00213 0.65156 D75 0.71268 -0.00001 -0.00343 0.00122 -0.00221 0.71047 D76 -1.34631 0.00001 -0.00393 0.00142 -0.00251 -1.34881 D77 2.85453 0.00001 -0.00380 0.00136 -0.00244 2.85209 D78 3.13975 0.00001 0.00161 -0.00100 0.00061 3.14036 D79 1.13745 0.00000 0.00143 -0.00101 0.00042 1.13787 D80 -1.01736 -0.00002 0.00198 -0.00143 0.00055 -1.01681 D81 -2.48650 0.00002 0.00085 0.00047 0.00131 -2.48519 D82 0.77359 0.00004 0.00016 0.00128 0.00143 0.77502 D83 -0.44061 0.00000 0.00156 0.00018 0.00175 -0.43887 D84 2.81948 0.00002 0.00087 0.00099 0.00187 2.82134 D85 1.64992 0.00000 0.00136 0.00030 0.00166 1.65159 D86 -1.37317 0.00002 0.00067 0.00111 0.00178 -1.37139 D87 -0.31173 -0.00000 0.00480 -0.00088 0.00391 -0.30782 D88 -2.44830 0.00006 0.00485 -0.00064 0.00420 -2.44409 D89 1.76023 0.00003 0.00478 -0.00078 0.00400 1.76423 D90 0.59314 -0.00004 -0.00605 -0.00361 -0.00966 0.58348 D91 2.90293 -0.00006 -0.00693 -0.00346 -0.01039 2.89254 D92 -1.28861 0.00000 -0.00665 -0.00349 -0.01014 -1.29875 D93 -2.73735 0.00006 0.00013 0.00104 0.00117 -2.73618 D94 1.27616 0.00006 0.00053 0.00084 0.00136 1.27752 D95 -0.84268 -0.00001 0.00023 0.00097 0.00120 -0.84148 D96 -0.56109 -0.00006 -0.00180 -0.00481 -0.00661 -0.56770 D97 -2.87732 -0.00006 -0.00177 -0.00410 -0.00587 -2.88319 D98 1.58782 -0.00002 -0.00229 -0.00438 -0.00666 1.58116 D99 1.32105 -0.00005 -0.00051 -0.00110 -0.00161 1.31944 D100 -0.83012 -0.00017 -0.00040 -0.00116 -0.00157 -0.83169 D101 -2.70033 0.00000 -0.00068 -0.00106 -0.00174 -2.70207 D102 2.26395 0.00017 0.00624 0.00012 0.00636 2.27031 D103 -0.03583 0.00016 0.00568 0.00057 0.00625 -0.02959 D104 -2.23416 0.00032 0.00618 0.00015 0.00634 -2.22782 D105 -3.10545 -0.00011 -0.00126 -0.00010 -0.00136 -3.10681 D106 1.29218 -0.00007 -0.00079 0.00001 -0.00078 1.29140 D107 -0.94188 -0.00009 -0.00070 0.00002 -0.00067 -0.94255 D108 1.28376 -0.00001 0.00039 0.00004 0.00043 1.28419 D109 -0.96488 -0.00004 -0.00002 0.00016 0.00014 -0.96474 D110 3.12676 0.00019 0.00043 0.00001 0.00044 3.12720 D111 3.06678 -0.00002 0.00305 -0.00092 0.00213 3.06891 D112 -1.02146 0.00008 0.00356 -0.00047 0.00309 -1.01837 D113 1.23707 -0.00001 0.00329 -0.00035 0.00294 1.24001 D114 -2.64772 -0.00002 -0.00611 -0.00095 -0.00705 -2.65477 D115 -0.36475 0.00004 -0.00556 -0.00110 -0.00666 -0.37141 D116 1.74578 -0.00012 -0.00571 -0.00098 -0.00669 1.73909 Item Value Threshold Converged? Maximum Force 0.000428 0.002500 YES RMS Force 0.000068 0.001667 YES Maximum Displacement 0.050023 0.010000 NO RMS Displacement 0.012379 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361981 0.000000 3 C 6.965874 4.516597 0.000000 4 C 2.669907 2.121427 5.983120 0.000000 5 C 2.306636 3.517792 7.219254 1.410588 0.000000 6 C 2.225060 2.204153 5.206313 1.398197 2.383501 7 C 6.476658 4.106440 1.523412 5.621959 6.910791 8 C 5.932930 4.708645 2.565279 5.748006 6.877229 9 C 4.397481 3.775542 3.220663 4.393640 5.424289 10 C 4.428779 2.544391 3.384382 3.641107 4.889133 11 N 3.539080 4.285754 8.213140 2.420148 1.353478 12 N 1.337738 4.436269 7.634955 2.377648 1.347629 13 N 1.338782 3.525024 5.776471 2.444415 2.814953 14 N 4.031163 1.311805 5.630933 1.382347 2.557454 15 N 3.565645 1.385658 4.134304 2.206337 3.523372 16 O 6.468633 5.411150 3.758123 6.444489 7.555942 17 O 3.992400 4.636986 4.549655 4.757859 5.536627 18 O 11.691340 9.619183 7.596422 10.407241 11.082182 19 O 10.525028 8.802516 5.936775 9.619706 10.382412 20 O 7.818619 3.799506 3.695236 5.657655 6.921315 21 O 11.398535 8.203233 5.252037 9.789100 10.923823 22 O 12.464803 9.954046 6.985777 11.148655 12.066916 23 O 6.684842 3.943754 3.045249 5.080634 6.118439 24 O 9.508210 7.088494 3.508012 8.383127 9.439833 25 O 5.683997 2.771804 2.426106 4.455294 5.813197 26 O 7.702285 4.494080 1.450532 6.239377 7.536791 27 O 10.212958 7.562126 5.338213 8.706994 9.617728 28 O 9.168076 5.794138 3.711186 7.383516 8.536661 29 P 11.274517 9.012204 6.400415 10.018073 10.845973 30 P 7.574295 4.191866 2.640408 5.802883 7.008720 31 P 9.950736 7.039259 4.158210 8.459816 9.538386 32 H 1.087517 5.396128 7.620878 3.757159 3.270008 33 H 5.421075 1.080172 4.200086 3.177190 4.551912 34 H 7.800486 5.604639 1.093331 7.011572 8.208967 35 H 6.283565 4.254091 1.092496 5.421224 6.551527 36 H 7.419710 4.803162 2.149443 6.482583 7.812470 37 H 6.411380 5.540902 2.663367 6.445891 7.490375 38 H 4.236268 3.731526 2.983347 4.184316 5.142737 39 H 4.680539 3.083158 4.238135 4.070323 5.250927 40 H 3.832633 5.263410 9.043673 3.314540 2.036047 41 H 4.346269 4.095489 8.128686 2.626069 2.046605 42 H 7.423511 6.150853 3.891350 7.325914 8.473615 43 H 3.019093 4.358947 5.074857 4.075159 4.695820 44 H 11.081725 9.295083 7.526998 9.903771 10.485685 45 H 10.021770 8.242341 5.060152 9.156459 9.998182 46 H 7.752720 3.759124 4.455142 5.431094 6.597591 47 H 12.073165 9.047436 6.000218 10.543249 11.626122 6 7 8 9 10 6 C 0.000000 7 C 4.666218 0.000000 8 C 4.534821 1.544664 0.000000 9 C 3.102656 2.388265 1.537254 0.000000 10 C 2.552939 2.345121 2.370262 1.546826 0.000000 11 N 3.648449 8.002817 8.109766 6.697906 6.056349 12 N 2.682003 7.261364 6.937631 5.410059 5.193437 13 N 1.345526 5.177797 4.633371 3.101777 3.121864 14 N 2.295340 5.351776 5.843570 4.728421 3.662461 15 N 1.379138 3.495678 3.682071 2.528402 1.465222 16 O 5.177041 2.447911 1.415893 2.388976 2.907948 17 O 3.361934 3.646796 2.437714 1.390474 2.487791 18 O 10.482646 9.085187 9.922028 10.023475 10.186261 19 O 9.374087 7.449818 8.062250 8.323638 8.774831 20 O 5.713953 4.212522 5.628449 5.645176 4.771015 21 O 9.587001 6.550057 7.768719 8.408629 8.290927 22 O 10.992029 8.469677 9.405140 9.898932 10.080325 23 O 4.996061 4.094724 5.050415 4.806919 4.571287 24 O 7.950957 5.006246 5.877476 6.450621 6.726340 25 O 3.644205 1.440964 2.385361 2.369348 1.416996 26 O 5.738368 2.420490 3.817641 4.351244 4.057973 27 O 8.680901 6.787558 7.814794 8.035473 8.027577 28 O 7.282305 4.916529 6.233051 6.558401 6.216489 29 P 9.919900 7.911915 8.774916 9.068443 9.274987 30 P 5.638131 3.657251 4.947186 5.060408 4.619981 31 P 8.242656 5.580237 6.701750 7.166874 7.141811 32 H 3.212812 7.109687 6.362115 4.864846 5.147270 33 H 3.227742 3.835165 4.755578 4.147151 2.811757 34 H 6.171180 2.172310 2.892041 3.861099 4.283006 35 H 4.682879 2.179387 2.801271 2.992772 3.347861 36 H 5.560714 1.096302 2.189052 3.300127 3.097948 37 H 5.231808 2.213014 1.099523 2.191438 3.341999 38 H 3.029807 2.700345 2.148015 1.103785 2.149534 39 H 2.988215 2.951133 2.801725 2.175970 1.096951 40 H 4.417846 8.865539 8.880134 7.425331 6.907875 41 H 3.998859 7.999484 8.296204 6.975815 6.191325 42 H 6.090540 2.703087 1.949583 3.237504 3.727949 43 H 2.701778 4.276463 3.266101 1.909993 2.673982 44 H 10.009569 8.991488 9.735547 9.706030 9.914180 45 H 8.800636 6.569168 7.165283 7.522334 8.011802 46 H 5.720862 4.981077 6.312142 6.130050 5.205181 47 H 10.345891 7.359020 8.495145 9.137737 9.118973 11 12 13 14 15 11 N 0.000000 12 N 2.323838 0.000000 13 N 4.167407 2.410444 0.000000 14 N 3.070692 3.718352 3.589863 0.000000 15 N 4.626110 4.039154 2.457583 2.261754 0.000000 16 O 8.815313 7.547089 5.166231 6.569993 4.350947 17 O 6.880154 5.207045 2.814259 5.402189 3.261972 18 O 11.354161 11.704317 11.149782 9.879607 9.971665 19 O 10.937629 10.806398 9.850929 9.281421 8.829285 20 O 7.392815 7.903689 6.883559 4.560729 4.599949 21 O 11.458546 11.672109 10.434376 8.971559 8.558542 22 O 12.532398 12.689018 11.676422 10.524068 10.211665 23 O 6.719059 6.845030 5.882969 4.485883 4.268151 24 O 10.168982 9.949435 8.555191 7.889125 7.079584 25 O 6.841949 6.316569 4.416610 4.062435 2.322453 26 O 8.358526 8.176783 6.563159 5.574788 4.552215 27 O 10.028917 10.329500 9.473337 8.036243 7.944166 28 O 9.053018 9.358458 8.238590 6.517355 6.270825 29 P 11.279657 11.442119 10.576901 9.472178 9.263088 30 P 7.627757 7.805027 6.614265 4.994046 4.610440 31 P 10.109818 10.226818 9.036732 7.756465 7.316146 32 H 4.380444 2.057679 2.060016 5.117717 4.485392 33 H 5.201632 5.513314 4.507653 2.131798 2.143883 34 H 9.227584 8.543014 6.612410 6.712363 5.152277 35 H 7.539525 6.914848 5.192487 5.208225 3.817504 36 H 8.875912 8.204374 6.100193 6.098357 4.317648 37 H 8.729840 7.456420 5.188586 6.611613 4.513940 38 H 6.369602 5.149946 3.072223 4.544045 2.621814 39 H 6.415162 5.488035 3.408048 4.136267 2.098168 40 H 1.009209 2.502779 4.708808 4.067633 5.507890 41 H 1.008784 3.232039 4.767985 2.792081 4.727601 42 H 9.716078 8.496104 6.119467 7.360563 5.186474 43 H 6.048686 4.261998 1.903757 4.912188 2.987106 44 H 10.736017 11.059829 10.623433 9.467628 9.612774 45 H 10.650478 10.396754 9.259062 8.830554 8.185734 46 H 6.907042 7.674238 6.950802 4.252271 4.759739 47 H 12.142083 12.341551 11.146349 9.770239 9.373294 16 17 18 19 20 16 O 0.000000 17 O 2.697017 0.000000 18 O 11.262503 11.184070 0.000000 19 O 9.387010 9.409545 2.504037 0.000000 20 O 6.546880 6.982287 7.180339 6.735085 0.000000 21 O 8.804102 9.752477 4.574125 4.165482 4.802850 22 O 10.601849 11.133721 2.597102 2.658322 6.986210 23 O 6.340663 6.076608 5.758218 4.919778 2.633038 24 O 7.082769 7.692334 4.558099 2.856820 4.708512 25 O 3.069206 3.607750 9.410440 8.060227 3.667784 26 O 4.844270 5.732347 7.075857 5.802827 2.485667 27 O 9.089130 9.311687 2.561121 2.551643 4.776437 28 O 7.346141 7.934751 5.090266 4.580907 2.485686 29 P 10.064909 10.269083 1.589040 1.598304 6.391244 30 P 6.087618 6.432297 6.122520 5.307152 1.602774 31 P 7.876130 8.491215 4.067686 3.245895 4.047079 32 H 6.812815 4.185982 12.346908 11.067537 8.789336 33 H 5.429441 5.183325 9.345502 8.601407 2.933103 34 H 3.978878 5.064909 7.524608 5.643325 4.503690 35 H 4.170330 4.284614 7.173538 5.505430 3.881515 36 H 2.545571 4.415678 9.576374 7.962831 4.462199 37 H 2.086447 2.878087 9.593868 7.552663 6.153411 38 H 3.320751 2.077341 9.125555 7.445733 5.386114 39 H 2.783024 2.629663 11.243788 9.823707 5.495429 40 H 9.589492 7.493790 11.858119 11.480426 8.324073 41 H 9.047482 7.335353 10.935139 10.697335 6.867278 42 H 0.969575 3.605737 11.361906 9.422582 6.815027 43 H 3.616695 0.986381 11.297606 9.648996 7.126057 44 H 11.111959 10.807573 0.972874 2.527356 7.204330 45 H 8.465800 8.620875 3.343658 0.987532 6.228451 46 H 7.266384 7.418528 7.095561 6.927261 0.972868 47 H 9.561386 10.454329 4.095414 3.834486 5.715855 21 22 23 24 25 21 O 0.000000 22 O 2.851634 0.000000 23 O 4.851181 6.094698 0.000000 24 O 2.648351 3.529205 3.541236 0.000000 25 O 7.068859 9.070969 3.901257 5.754272 0.000000 26 O 4.273657 6.382732 2.639963 3.217533 2.804962 27 O 2.556742 2.557845 3.705584 2.562730 7.091232 28 O 2.463330 4.523186 2.627880 2.631479 5.062722 29 P 3.260109 1.481135 5.077514 3.113743 8.397628 30 P 4.023781 5.902655 1.473811 3.255801 3.559375 31 P 1.587681 3.088131 3.421226 1.486651 6.052222 32 H 12.173914 13.129142 7.522811 10.147581 6.458289 33 H 7.519931 9.484808 3.724148 6.682178 2.495316 34 H 5.025587 6.633712 3.778534 3.132354 3.379177 35 H 5.536312 6.912789 2.476638 3.499770 2.737451 36 H 6.549747 8.694241 4.836542 5.316741 2.054085 37 H 7.633416 9.020621 5.225693 5.519038 3.306529 38 H 7.925302 9.181083 4.075289 5.826783 2.732281 39 H 9.136306 11.052815 5.609940 7.675191 2.073604 40 H 12.254522 13.176222 7.492230 10.897986 7.754346 41 H 11.000514 12.126815 6.398139 9.916944 6.789932 42 H 8.638463 10.484495 6.725741 7.010661 3.597767 43 H 10.161161 11.463423 6.124671 8.108645 3.968521 44 H 5.183990 3.421273 5.509290 4.752402 9.256825 45 H 3.830599 2.977597 4.442503 2.022568 7.270979 46 H 5.248636 7.214212 2.731263 5.235375 4.281629 47 H 0.988595 2.016144 5.514316 2.975412 7.938987 26 27 28 29 30 26 O 0.000000 27 O 4.612396 0.000000 28 O 2.518759 2.542118 0.000000 29 P 5.896773 1.654105 4.069066 0.000000 30 P 1.587153 3.699468 1.660734 5.200628 0.000000 31 P 3.343579 1.640839 1.599823 2.752279 2.887561 32 H 8.484754 10.962267 10.019435 11.928561 8.443965 33 H 3.888040 7.137887 5.134367 8.660157 3.608535 34 H 2.046580 5.357276 3.996705 6.197421 3.328041 35 H 2.084652 5.101764 3.844287 6.119917 2.644192 36 H 2.662139 7.186617 5.145818 8.310005 4.101632 37 H 4.075044 7.634155 6.341677 8.410364 5.218754 38 H 4.120951 7.276676 6.061304 8.252274 4.590833 39 H 4.866119 9.034032 7.100370 10.301999 5.535090 40 H 9.243988 10.697303 9.882101 11.874645 8.488257 41 H 8.099110 9.590026 8.586150 10.901877 7.239398 42 H 4.924009 9.163906 7.414737 10.074686 6.319044 43 H 6.160980 9.511678 8.207776 10.501724 6.643980 44 H 7.121494 2.872881 5.305589 2.163307 6.102265 45 H 5.017038 2.604356 4.118162 2.138998 4.726254 46 H 3.345912 4.865913 2.906709 6.511569 2.150454 47 H 5.140490 2.605507 3.303344 2.787444 4.856498 31 32 33 34 35 31 P 0.000000 32 H 10.702030 0.000000 33 H 6.495852 6.438548 0.000000 34 H 4.059830 8.368189 5.281581 0.000000 35 H 4.211101 6.922076 4.152871 1.781737 0.000000 36 H 5.818332 8.049766 4.354311 2.477574 3.072712 37 H 6.545282 6.733615 5.612091 2.624337 2.782126 38 H 6.567837 4.733388 4.165163 3.641419 2.398536 39 H 8.076492 5.328524 3.315597 5.056203 4.353067 40 H 10.871341 4.482985 6.196067 10.029448 8.311285 41 H 9.715973 5.264870 4.871124 9.168300 7.499392 42 H 7.843887 7.758296 6.042837 3.882080 4.479457 43 H 8.830063 3.212514 5.080622 5.701989 4.658855 44 H 4.408937 11.706237 9.124959 7.526546 6.975637 45 H 2.779375 10.560072 8.022211 4.695365 4.690651 46 H 4.453462 8.762327 2.987669 5.304385 4.456383 47 H 2.123297 12.815897 8.410291 5.681633 6.206026 36 37 38 39 40 36 H 0.000000 37 H 2.798017 0.000000 38 H 3.760467 2.413260 0.000000 39 H 3.415485 3.858304 3.048185 0.000000 40 H 9.770915 9.443949 7.055866 7.259498 0.000000 41 H 8.827189 8.945074 6.625422 6.596491 1.742073 42 H 2.465094 2.303531 4.055101 3.622563 10.506744 43 H 5.123774 3.720665 2.287494 2.845811 6.607497 44 H 9.582221 9.404730 8.751648 10.992368 11.184416 45 H 7.055726 6.635550 6.696488 9.038031 11.241081 46 H 5.329699 6.847603 5.789531 5.942269 7.815681 47 H 7.389466 8.264772 8.594811 9.994274 12.899395 41 42 43 44 45 41 H 0.000000 42 H 9.907503 0.000000 43 H 6.580610 4.551113 0.000000 44 H 10.356708 11.283673 10.853841 0.000000 45 H 10.445862 8.468663 8.925623 3.383900 0.000000 46 H 6.289195 7.613535 7.440894 7.058629 6.536549 47 H 11.691270 9.375244 10.860899 4.822651 3.663252 46 47 46 H 0.000000 47 H 6.099268 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.676877 -1.460955 -1.744613 2 6 0 3.011769 -0.660591 1.614478 3 6 0 -0.128870 2.051214 -0.169378 4 6 0 4.293548 -1.924103 0.491522 5 6 0 5.082661 -2.943753 -0.080645 6 6 0 4.292999 -0.697000 -0.178679 7 6 0 1.165962 2.740869 0.241192 8 6 0 2.044442 3.163413 -0.957021 9 6 0 2.941652 1.927669 -1.133377 10 6 0 3.176632 1.538370 0.345102 11 7 0 5.192667 -4.171003 0.479409 12 7 0 5.768808 -2.684259 -1.211117 13 7 0 4.971447 -0.411455 -1.305006 14 7 0 3.483151 -1.884772 1.610715 15 7 0 3.451439 0.114272 0.553194 16 8 0 2.875425 4.261799 -0.628740 17 8 0 4.086787 2.198843 -1.874018 18 8 0 -5.935367 -2.725790 -1.251247 19 8 0 -4.806737 -0.824348 -2.426369 20 8 0 -0.572180 -0.147730 2.767098 21 8 0 -5.031267 0.930002 1.344981 22 8 0 -6.684078 -0.322396 -0.612448 23 8 0 -0.679862 -0.914210 0.250393 24 8 0 -3.439548 1.057522 -0.767821 25 8 0 1.971482 1.840399 1.026476 26 8 0 -0.823660 1.605909 1.023523 27 8 0 -4.371051 -1.180923 0.062389 28 8 0 -2.737200 0.059693 1.563643 29 15 0 -5.574300 -1.188662 -1.072598 30 15 0 -1.102737 0.062958 1.269431 31 15 0 -3.860955 0.327867 0.456986 32 1 0 6.248209 -1.299660 -2.655797 33 1 0 2.328293 -0.249246 2.342783 34 1 0 -0.803572 2.747107 -0.675228 35 1 0 0.057170 1.193843 -0.820416 36 1 0 0.929272 3.603906 0.874456 37 1 0 1.454244 3.362021 -1.863207 38 1 0 2.328846 1.129789 -1.587465 39 1 0 4.006865 2.127653 0.753465 40 1 0 5.659877 -4.895935 -0.044700 41 1 0 4.576431 -4.426454 1.236140 42 1 0 2.318032 5.051956 -0.557739 43 1 0 4.581302 1.346735 -1.922133 44 1 0 -5.264706 -3.217732 -1.755917 45 1 0 -4.229250 -0.037993 -2.273478 46 1 0 -0.468517 -1.094068 2.967521 47 1 0 -5.893169 0.765197 0.889697 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2023755 0.0583790 0.0523172 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4069.2895379061 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67201461 A.U. after 10 cycles Convg = 0.3910D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000392505 RMS 0.000059763 Step number 74 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.47D+00 RLast= 3.22D-02 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00116 0.00175 0.00252 0.00484 0.00526 Eigenvalues --- 0.00634 0.00745 0.00791 0.00868 0.01250 Eigenvalues --- 0.01430 0.01931 0.01961 0.02108 0.02143 Eigenvalues --- 0.02229 0.02255 0.02388 0.02541 0.02780 Eigenvalues --- 0.02870 0.03043 0.03348 0.03469 0.03904 Eigenvalues --- 0.04292 0.04635 0.04903 0.05296 0.05350 Eigenvalues --- 0.05438 0.05504 0.05638 0.05850 0.06088 Eigenvalues --- 0.06161 0.06554 0.06717 0.07035 0.07561 Eigenvalues --- 0.07843 0.09557 0.10442 0.12079 0.12973 Eigenvalues --- 0.13579 0.13999 0.14156 0.14853 0.15037 Eigenvalues --- 0.15395 0.15492 0.15787 0.15960 0.15997 Eigenvalues --- 0.16004 0.16022 0.16210 0.16225 0.16281 Eigenvalues --- 0.16547 0.16738 0.17213 0.17349 0.17898 Eigenvalues --- 0.18862 0.19135 0.20120 0.20897 0.21196 Eigenvalues --- 0.21744 0.22975 0.23522 0.23709 0.23901 Eigenvalues --- 0.24268 0.24839 0.25003 0.25070 0.25582 Eigenvalues --- 0.25963 0.26408 0.27460 0.28232 0.29154 Eigenvalues --- 0.29790 0.32618 0.33934 0.34079 0.34211 Eigenvalues --- 0.34271 0.34383 0.34812 0.36332 0.38849 Eigenvalues --- 0.39222 0.40037 0.41126 0.43006 0.43367 Eigenvalues --- 0.44047 0.44317 0.45416 0.45717 0.48054 Eigenvalues --- 0.50073 0.51114 0.51181 0.51630 0.52588 Eigenvalues --- 0.53528 0.54038 0.55296 0.56620 0.57854 Eigenvalues --- 0.59880 0.61348 0.62242 0.64546 0.67572 Eigenvalues --- 0.70664 0.75931 0.77003 0.78591 0.78940 Eigenvalues --- 0.82214 0.95187 0.96874 0.97485 0.98482 Eigenvalues --- 0.99429 0.99598 1.00031 1.01072 1.08872 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS permanently because of the redundancy. E 1 DIIS coeff's: 1.61669 -0.56121 0.71579 -0.36144 -0.63479 DIIS coeff's: -0.01698 0.37915 -0.13407 0.04596 -0.12200 DIIS coeff's: -0.05408 0.12698 Cosine: 0.625 > 0.500 Length: 0.960 GDIIS step was calculated using 12 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01375413 RMS(Int)= 0.00002112 Iteration 2 RMS(Cart)= 0.00006863 RMS(Int)= 0.00000600 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000600 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52796 -0.00002 0.00001 -0.00001 -0.00001 2.52795 R2 2.52993 -0.00001 -0.00002 0.00001 -0.00001 2.52992 R3 2.05511 0.00000 0.00002 -0.00001 0.00001 2.05512 R4 2.47895 -0.00004 -0.00000 -0.00003 -0.00003 2.47892 R5 2.61851 -0.00002 -0.00007 0.00002 -0.00005 2.61846 R6 2.04123 -0.00001 -0.00004 -0.00000 -0.00005 2.04118 R7 2.87883 -0.00013 -0.00025 0.00019 -0.00006 2.87877 R8 2.74111 -0.00000 -0.00025 0.00020 -0.00005 2.74106 R9 2.06610 0.00003 0.00004 -0.00004 -0.00001 2.06609 R10 2.06452 0.00002 -0.00014 0.00011 -0.00003 2.06449 R11 2.66562 0.00002 -0.00003 0.00005 0.00002 2.66565 R12 2.64221 0.00003 -0.00001 -0.00004 -0.00004 2.64216 R13 2.61226 -0.00003 0.00002 -0.00004 -0.00002 2.61224 R14 2.55770 -0.00003 -0.00015 -0.00006 -0.00022 2.55749 R15 2.54665 -0.00003 0.00006 -0.00000 0.00006 2.54671 R16 2.54268 0.00004 0.00001 0.00008 0.00009 2.54276 R17 2.60619 0.00004 -0.00002 0.00001 -0.00001 2.60619 R18 2.91899 -0.00005 -0.00043 0.00025 -0.00018 2.91881 R19 2.72303 -0.00000 -0.00004 -0.00006 -0.00009 2.72293 R20 2.07171 0.00002 0.00000 -0.00000 -0.00000 2.07171 R21 2.90499 -0.00001 0.00010 -0.00012 -0.00003 2.90496 R22 2.67565 0.00002 0.00005 -0.00000 0.00005 2.67570 R23 2.07780 -0.00001 0.00004 -0.00002 0.00002 2.07782 R24 2.92308 0.00000 0.00015 -0.00005 0.00009 2.92317 R25 2.62761 -0.00011 0.00010 -0.00008 0.00002 2.62764 R26 2.08585 0.00002 0.00009 -0.00007 0.00002 2.08587 R27 2.76887 0.00006 0.00008 0.00010 0.00017 2.76904 R28 2.67773 0.00008 -0.00007 -0.00001 -0.00009 2.67765 R29 2.07294 -0.00000 0.00000 -0.00004 -0.00003 2.07291 R30 1.90713 -0.00002 -0.00003 -0.00004 -0.00007 1.90706 R31 1.90633 -0.00001 -0.00004 -0.00003 -0.00007 1.90625 R32 1.83223 0.00001 0.00005 -0.00002 0.00004 1.83227 R33 1.86399 -0.00006 0.00001 0.00002 0.00002 1.86402 R34 3.00285 0.00007 0.00028 0.00008 0.00036 3.00321 R35 1.83847 -0.00000 0.00001 -0.00002 -0.00001 1.83846 R36 3.02036 -0.00011 0.00064 -0.00011 0.00053 3.02089 R37 1.86617 0.00009 -0.00011 0.00014 0.00003 1.86620 R38 3.02880 0.00001 -0.00004 -0.00005 -0.00010 3.02871 R39 1.83845 -0.00010 0.00013 -0.00012 0.00000 1.83845 R40 3.00028 0.00001 -0.00007 -0.00003 -0.00010 3.00018 R41 1.86817 0.00003 -0.00006 0.00008 0.00002 1.86820 R42 2.79894 -0.00004 0.00012 -0.00002 0.00010 2.79904 R43 2.78510 -0.00004 0.00004 -0.00005 -0.00001 2.78509 R44 2.80936 0.00007 -0.00008 0.00010 0.00002 2.80938 R45 2.99928 -0.00007 0.00003 -0.00003 0.00000 2.99929 R46 3.12581 0.00019 -0.00144 0.00025 -0.00118 3.12462 R47 3.10074 -0.00009 0.00084 -0.00019 0.00066 3.10139 R48 3.13833 0.00008 0.00004 0.00016 0.00020 3.13853 R49 3.02323 -0.00015 -0.00018 -0.00015 -0.00033 3.02290 A1 2.24225 -0.00000 0.00005 -0.00001 0.00004 2.24228 A2 2.01935 -0.00000 -0.00003 0.00001 -0.00003 2.01933 A3 2.02158 0.00001 -0.00002 0.00001 -0.00001 2.02157 A4 1.98847 0.00003 0.00001 0.00001 0.00002 1.98849 A5 2.19528 -0.00001 0.00009 -0.00005 0.00005 2.19533 A6 2.09929 -0.00002 -0.00011 0.00004 -0.00007 2.09922 A7 1.90123 -0.00000 -0.00036 0.00011 -0.00025 1.90099 A8 1.94021 0.00003 -0.00032 0.00004 -0.00028 1.93992 A9 1.95103 -0.00004 0.00003 0.00008 0.00010 1.95114 A10 1.85491 -0.00007 0.00032 -0.00005 0.00026 1.85517 A11 1.90786 0.00008 0.00034 -0.00037 -0.00003 1.90783 A12 1.90591 0.00000 0.00003 0.00018 0.00020 1.90612 A13 2.02661 0.00000 -0.00005 0.00002 -0.00003 2.02658 A14 2.31438 -0.00001 0.00003 -0.00003 0.00000 2.31439 A15 1.94215 0.00001 0.00003 0.00000 0.00003 1.94218 A16 2.13302 0.00001 0.00002 -0.00003 -0.00001 2.13301 A17 2.07819 0.00002 -0.00002 0.00003 0.00001 2.07820 A18 2.07182 -0.00003 0.00001 -0.00000 0.00001 2.07183 A19 2.19851 -0.00005 0.00013 -0.00008 0.00006 2.19857 A20 1.83603 -0.00002 -0.00004 0.00001 -0.00002 1.83600 A21 2.24858 0.00007 -0.00009 0.00006 -0.00003 2.24855 A22 1.98031 -0.00007 0.00001 0.00004 0.00004 1.98035 A23 1.91677 -0.00000 0.00031 0.00013 0.00042 1.91719 A24 1.90557 0.00004 -0.00028 0.00005 -0.00022 1.90534 A25 1.85018 0.00004 -0.00008 -0.00003 -0.00008 1.85010 A26 1.93427 -0.00002 0.00023 -0.00011 0.00011 1.93438 A27 1.87322 0.00002 -0.00019 -0.00008 -0.00028 1.87295 A28 1.77320 -0.00000 -0.00002 -0.00014 -0.00014 1.77306 A29 1.94565 -0.00000 0.00005 -0.00004 0.00001 1.94566 A30 1.96432 0.00000 0.00011 -0.00004 0.00005 1.96438 A31 1.88353 0.00002 -0.00018 0.00020 0.00001 1.88354 A32 1.94329 -0.00001 0.00008 -0.00002 0.00005 1.94334 A33 1.94550 -0.00000 -0.00004 0.00004 0.00000 1.94550 A34 1.75313 0.00001 0.00021 0.00007 0.00030 1.75343 A35 1.96600 -0.00005 0.00019 -0.00007 0.00011 1.96611 A36 1.87994 0.00000 0.00032 -0.00024 0.00008 1.88002 A37 2.01872 0.00003 -0.00048 0.00010 -0.00039 2.01833 A38 1.87091 -0.00001 0.00031 -0.00016 0.00014 1.87105 A39 1.95959 0.00001 -0.00042 0.00025 -0.00017 1.95942 A40 1.99199 -0.00004 -0.00055 -0.00003 -0.00059 1.99140 A41 1.85122 -0.00001 0.00055 -0.00008 0.00049 1.85172 A42 1.91303 0.00004 -0.00023 0.00030 0.00006 1.91309 A43 1.87380 0.00003 0.00028 0.00013 0.00040 1.87420 A44 1.90424 -0.00000 0.00015 -0.00020 -0.00004 1.90420 A45 1.92857 -0.00002 -0.00019 -0.00012 -0.00031 1.92826 A46 2.06469 0.00000 0.00045 0.00012 0.00058 2.06527 A47 2.08330 0.00001 0.00047 0.00008 0.00056 2.08386 A48 2.08343 -0.00000 0.00054 0.00013 0.00067 2.08410 A49 2.06648 -0.00000 0.00001 -0.00002 -0.00002 2.06647 A50 1.95432 0.00004 -0.00012 0.00006 -0.00005 1.95427 A51 1.81268 -0.00000 -0.00003 0.00001 -0.00003 1.81266 A52 1.84535 -0.00002 0.00004 -0.00003 0.00001 1.84536 A53 2.20529 -0.00001 0.00023 0.00019 0.00041 2.20570 A54 2.22789 0.00002 -0.00025 -0.00022 -0.00048 2.22741 A55 1.88787 0.00005 0.00002 0.00002 0.00005 1.88791 A56 1.84460 -0.00008 -0.00035 0.00008 -0.00026 1.84433 A57 1.97232 -0.00007 -0.00074 -0.00008 -0.00082 1.97150 A58 1.90837 -0.00001 -0.00012 0.00006 -0.00006 1.90831 A59 1.93440 0.00003 0.00041 0.00021 0.00062 1.93502 A60 1.89848 -0.00003 -0.00019 0.00002 -0.00017 1.89831 A61 1.92472 -0.00004 0.00000 0.00002 0.00009 1.92481 A62 2.10608 0.00020 -0.00003 0.00028 0.00025 2.10633 A63 1.97736 0.00012 0.00031 -0.00007 0.00024 1.97760 A64 2.17540 -0.00039 -0.00019 -0.00038 -0.00057 2.17483 A65 1.80738 0.00003 -0.00067 0.00017 -0.00050 1.80688 A66 2.01577 -0.00001 0.00044 -0.00005 0.00038 2.01615 A67 1.82034 -0.00003 -0.00008 0.00008 -0.00000 1.82034 A68 2.08249 0.00000 -0.00048 0.00012 -0.00036 2.08213 A69 1.80367 -0.00007 0.00070 -0.00026 0.00044 1.80412 A70 1.90619 0.00008 0.00016 -0.00008 0.00008 1.90627 A71 2.05325 -0.00002 0.00086 0.00015 0.00101 2.05426 A72 1.78683 -0.00003 -0.00059 -0.00054 -0.00113 1.78571 A73 1.73148 0.00020 -0.00002 0.00002 0.00000 1.73148 A74 2.07942 0.00007 -0.00049 0.00027 -0.00022 2.07920 A75 1.98622 -0.00009 -0.00055 -0.00009 -0.00064 1.98558 A76 1.77462 -0.00011 0.00088 0.00013 0.00101 1.77562 A77 2.07556 -0.00008 0.00043 -0.00015 0.00027 2.07583 A78 1.82770 0.00009 -0.00044 0.00024 -0.00019 1.82750 A79 1.76650 0.00018 0.00020 -0.00018 0.00003 1.76652 A80 1.91909 0.00003 -0.00002 -0.00011 -0.00013 1.91896 A81 2.04100 -0.00004 -0.00038 0.00008 -0.00031 2.04069 A82 1.80347 -0.00020 0.00018 0.00019 0.00036 1.80383 D1 -0.00311 0.00000 -0.00006 0.00007 0.00000 -0.00310 D2 3.14143 -0.00001 -0.00008 0.00008 0.00001 3.14143 D3 -0.00024 -0.00001 -0.00007 0.00010 0.00002 -0.00021 D4 3.13841 0.00000 -0.00006 0.00008 0.00002 3.13843 D5 0.01096 -0.00000 -0.00026 0.00004 -0.00022 0.01074 D6 3.13411 -0.00001 -0.00043 0.00006 -0.00037 3.13374 D7 -0.01363 -0.00001 0.00006 0.00021 0.00027 -0.01336 D8 -3.05773 0.00001 0.00014 0.00084 0.00097 -3.05675 D9 -3.13790 0.00000 0.00022 0.00019 0.00041 -3.13749 D10 0.10119 0.00002 0.00030 0.00082 0.00111 0.10230 D11 3.06491 0.00011 -0.00047 0.00202 0.00156 3.06647 D12 0.99800 0.00011 -0.00059 0.00194 0.00134 0.99934 D13 -1.05147 0.00007 -0.00037 0.00194 0.00157 -1.04991 D14 -1.18006 0.00005 -0.00049 0.00204 0.00157 -1.17849 D15 3.03621 0.00004 -0.00061 0.00197 0.00135 3.03756 D16 0.98674 -0.00000 -0.00040 0.00197 0.00157 0.98832 D17 0.95471 0.00004 -0.00066 0.00236 0.00170 0.95641 D18 -1.11220 0.00003 -0.00078 0.00228 0.00148 -1.11072 D19 3.12151 -0.00001 -0.00057 0.00228 0.00171 3.12322 D20 -2.05995 0.00008 -0.00161 -0.00026 -0.00187 -2.06182 D21 2.13135 0.00009 -0.00122 -0.00033 -0.00155 2.12980 D22 0.07650 0.00008 -0.00159 -0.00032 -0.00192 0.07458 D23 3.11941 0.00002 0.00028 0.00045 0.00073 3.12014 D24 -0.00291 0.00001 -0.00020 0.00038 0.00017 -0.00274 D25 -0.03265 0.00000 0.00107 -0.00068 0.00039 -0.03225 D26 3.12821 -0.00001 0.00059 -0.00075 -0.00016 3.12805 D27 -0.00055 -0.00002 0.00007 -0.00022 -0.00015 -0.00070 D28 3.12955 -0.00003 0.00029 -0.00048 -0.00019 3.12936 D29 -3.13387 -0.00000 -0.00056 0.00067 0.00011 -3.13377 D30 -0.00377 -0.00001 -0.00034 0.00041 0.00007 -0.00370 D31 -3.13568 0.00003 -0.00040 0.00081 0.00041 -3.13527 D32 -0.00418 0.00001 0.00037 -0.00028 0.00009 -0.00409 D33 2.98778 0.00000 0.00231 0.00043 0.00274 2.99052 D34 0.18815 -0.00001 -0.00255 -0.00065 -0.00320 0.18495 D35 -0.17302 0.00001 0.00279 0.00051 0.00329 -0.16972 D36 -2.97264 -0.00001 -0.00207 -0.00058 -0.00265 -2.97529 D37 0.00456 -0.00000 0.00021 -0.00031 -0.00011 0.00445 D38 -3.11845 -0.00001 -0.00026 -0.00038 -0.00064 -3.11909 D39 0.00207 0.00001 0.00007 -0.00001 0.00006 0.00213 D40 -3.12529 0.00003 -0.00021 0.00032 0.00011 -3.12518 D41 0.00976 0.00001 0.00017 -0.00036 -0.00019 0.00957 D42 3.05218 -0.00001 0.00013 -0.00096 -0.00084 3.05134 D43 3.13942 -0.00000 0.00041 -0.00063 -0.00023 3.13919 D44 -0.10135 -0.00002 0.00036 -0.00124 -0.00088 -0.10223 D45 -1.59439 0.00001 0.00156 -0.00009 0.00147 -1.59292 D46 2.68648 -0.00000 0.00176 -0.00023 0.00152 2.68800 D47 0.48560 -0.00000 0.00169 -0.00022 0.00147 0.48707 D48 0.51056 -0.00000 0.00190 0.00007 0.00196 0.51253 D49 -1.49175 -0.00002 0.00209 -0.00007 0.00202 -1.48974 D50 2.59055 -0.00002 0.00202 -0.00006 0.00196 2.59252 D51 2.53766 0.00003 0.00174 -0.00010 0.00165 2.53931 D52 0.53535 0.00001 0.00194 -0.00024 0.00170 0.53705 D53 -1.66553 0.00002 0.00187 -0.00023 0.00165 -1.66388 D54 2.01506 -0.00005 -0.00363 0.00014 -0.00350 2.01156 D55 -0.13061 0.00001 -0.00378 0.00004 -0.00374 -0.13435 D56 -2.19859 0.00000 -0.00391 0.00022 -0.00369 -2.20228 D57 -0.66118 -0.00000 0.00050 -0.00017 0.00033 -0.66086 D58 -2.81925 -0.00002 0.00085 -0.00029 0.00055 -2.81870 D59 1.29342 -0.00001 0.00103 -0.00039 0.00064 1.29406 D60 1.38668 0.00000 0.00048 -0.00020 0.00028 1.38696 D61 -0.77139 -0.00002 0.00083 -0.00032 0.00051 -0.77088 D62 -2.94190 -0.00000 0.00101 -0.00042 0.00059 -2.94131 D63 -2.75609 0.00000 0.00035 -0.00003 0.00032 -2.75577 D64 1.36903 -0.00002 0.00070 -0.00015 0.00055 1.36957 D65 -0.80148 -0.00000 0.00088 -0.00025 0.00063 -0.80085 D66 -1.25455 -0.00001 0.00457 -0.00131 0.00327 -1.25128 D67 3.09571 -0.00001 0.00467 -0.00124 0.00342 3.09914 D68 0.95665 -0.00001 0.00472 -0.00137 0.00336 0.96000 D69 2.67204 0.00001 -0.00234 0.00032 -0.00202 2.67002 D70 0.61276 0.00000 -0.00273 0.00023 -0.00250 0.61026 D71 -1.46952 0.00001 -0.00270 0.00026 -0.00244 -1.47196 D72 -1.49007 -0.00002 -0.00221 0.00033 -0.00188 -1.49195 D73 2.73384 -0.00003 -0.00261 0.00024 -0.00237 2.73147 D74 0.65156 -0.00002 -0.00258 0.00027 -0.00231 0.64925 D75 0.71047 0.00000 -0.00287 0.00060 -0.00227 0.70819 D76 -1.34881 -0.00000 -0.00327 0.00051 -0.00276 -1.35157 D77 2.85209 0.00000 -0.00324 0.00054 -0.00270 2.84939 D78 3.14036 -0.00000 0.00065 -0.00082 -0.00017 3.14019 D79 1.13787 -0.00001 0.00056 -0.00093 -0.00037 1.13750 D80 -1.01681 -0.00002 0.00089 -0.00100 -0.00011 -1.01692 D81 -2.48519 0.00002 0.00089 0.00078 0.00167 -2.48352 D82 0.77502 0.00004 0.00096 0.00153 0.00248 0.77750 D83 -0.43887 -0.00000 0.00144 0.00075 0.00220 -0.43666 D84 2.82134 0.00002 0.00151 0.00150 0.00301 2.82435 D85 1.65159 -0.00001 0.00146 0.00057 0.00203 1.65362 D86 -1.37139 0.00002 0.00153 0.00132 0.00284 -1.36855 D87 -0.30782 -0.00000 0.00407 -0.00012 0.00394 -0.30388 D88 -2.44409 0.00003 0.00426 -0.00012 0.00415 -2.43995 D89 1.76423 0.00002 0.00402 0.00012 0.00414 1.76837 D90 0.58348 -0.00004 -0.00596 -0.00388 -0.00984 0.57364 D91 2.89254 -0.00003 -0.00686 -0.00360 -0.01047 2.88208 D92 -1.29875 0.00004 -0.00646 -0.00368 -0.01015 -1.30890 D93 -2.73618 0.00005 0.00055 0.00127 0.00182 -2.73436 D94 1.27752 0.00004 0.00095 0.00108 0.00203 1.27955 D95 -0.84148 -0.00000 0.00048 0.00132 0.00180 -0.83969 D96 -0.56770 -0.00004 -0.00152 -0.00465 -0.00617 -0.57387 D97 -2.88319 -0.00008 -0.00098 -0.00465 -0.00563 -2.88881 D98 1.58116 -0.00001 -0.00177 -0.00466 -0.00643 1.57473 D99 1.31944 -0.00004 -0.00124 -0.00057 -0.00181 1.31763 D100 -0.83169 -0.00010 -0.00114 -0.00052 -0.00166 -0.83335 D101 -2.70207 0.00002 -0.00127 -0.00074 -0.00200 -2.70407 D102 2.27031 0.00012 0.00786 0.00029 0.00815 2.27846 D103 -0.02959 0.00013 0.00761 0.00037 0.00798 -0.02161 D104 -2.22782 0.00029 0.00793 0.00020 0.00813 -2.21970 D105 -3.10681 -0.00006 -0.00116 0.00019 -0.00098 -3.10779 D106 1.29140 -0.00005 -0.00065 0.00006 -0.00059 1.29081 D107 -0.94255 -0.00005 -0.00060 0.00012 -0.00048 -0.94303 D108 1.28419 -0.00002 0.00022 0.00052 0.00073 1.28492 D109 -0.96474 -0.00000 -0.00001 0.00061 0.00060 -0.96413 D110 3.12720 0.00015 0.00035 0.00047 0.00082 3.12803 D111 3.06891 -0.00002 0.00382 -0.00068 0.00313 3.07204 D112 -1.01837 0.00004 0.00456 -0.00054 0.00402 -1.01435 D113 1.24001 -0.00001 0.00423 -0.00015 0.00408 1.24409 D114 -2.65477 0.00001 -0.00736 0.00039 -0.00696 -2.66173 D115 -0.37141 0.00004 -0.00689 0.00010 -0.00679 -0.37820 D116 1.73909 -0.00009 -0.00700 0.00013 -0.00687 1.73222 Item Value Threshold Converged? Maximum Force 0.000393 0.002500 YES RMS Force 0.000060 0.001667 YES Maximum Displacement 0.053544 0.010000 NO RMS Displacement 0.013773 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361966 0.000000 3 C 6.963222 4.511160 0.000000 4 C 2.669939 2.121384 5.978566 0.000000 5 C 2.306649 3.517762 7.214894 1.410599 0.000000 6 C 2.225055 2.204133 5.202729 1.398173 2.383465 7 C 6.476144 4.104813 1.523382 5.620774 6.909705 8 C 5.932920 4.707843 2.565206 5.747477 6.876746 9 C 4.397460 3.774944 3.219494 4.393243 5.423927 10 C 4.428338 2.544711 3.382879 3.641017 4.888947 11 N 3.538993 4.285649 8.207960 2.420052 1.353364 12 N 1.337734 4.436266 7.631467 2.377695 1.347661 13 N 1.338778 3.525042 5.774055 2.444471 2.814983 14 N 4.031185 1.311789 5.625509 1.382336 2.557456 15 N 3.565631 1.385630 4.130287 2.206295 3.523333 16 O 6.469056 5.411838 3.758405 6.445108 7.556525 17 O 3.992734 4.637119 4.548811 4.758117 5.536892 18 O 11.646743 9.588757 7.585119 10.366544 11.035786 19 O 10.481250 8.772243 5.924866 9.580395 10.338506 20 O 7.833189 3.810785 3.697542 5.671145 6.935228 21 O 11.390865 8.202943 5.252846 9.783883 10.915953 22 O 12.435043 9.937854 6.980509 11.123554 12.036913 23 O 6.678542 3.927558 3.045160 5.067854 6.106988 24 O 9.489655 7.075124 3.502217 8.366074 9.421009 25 O 5.684595 2.772315 2.426401 4.456041 5.814010 26 O 7.701174 4.489862 1.450504 6.236466 7.534170 27 O 10.187688 7.543288 5.330545 8.682855 9.590878 28 O 9.165948 5.792382 3.708784 7.381193 8.533866 29 P 11.238434 8.988179 6.391247 9.985562 10.808937 30 P 7.575101 4.187583 2.640574 5.800811 7.007146 31 P 9.937129 7.030331 4.154336 8.447338 9.524069 32 H 1.087521 5.396122 7.618928 3.757195 3.270020 33 H 5.421018 1.080148 4.193908 3.177135 4.551875 34 H 7.796624 5.599165 1.093327 7.006270 8.203565 35 H 6.279454 4.245507 1.092479 5.413884 6.544606 36 H 7.420111 4.803103 2.149251 6.482693 7.812594 37 H 6.411304 5.539331 2.663730 6.444783 7.489348 38 H 4.235670 3.729830 2.982227 4.182862 5.141339 39 H 4.678129 3.084192 4.238293 4.069453 5.249573 40 H 3.832857 5.263611 9.039753 3.314782 2.036254 41 H 4.346523 4.095523 8.123981 2.626216 2.046796 42 H 7.424089 6.149751 3.891213 7.325497 8.473479 43 H 3.019414 4.358886 5.073404 4.075299 4.696026 44 H 11.034584 9.264387 7.515785 9.861966 10.437846 45 H 9.982183 8.214006 5.048185 9.120580 9.958672 46 H 7.774975 3.775989 4.459766 5.451802 6.619023 47 H 12.059282 9.043363 5.999038 10.532891 11.612385 6 7 8 9 10 6 C 0.000000 7 C 4.665349 0.000000 8 C 4.534567 1.544567 0.000000 9 C 3.102439 2.388048 1.537240 0.000000 10 C 2.552719 2.345117 2.370585 1.546875 0.000000 11 N 3.648310 8.001375 8.108961 6.697282 6.056149 12 N 2.681992 7.260589 6.937390 5.409870 5.193116 13 N 1.345573 5.177339 4.633429 3.101812 3.121408 14 N 2.295335 5.350266 5.842804 4.727876 3.662631 15 N 1.379134 3.494543 3.681653 2.528040 1.465314 16 O 5.177640 2.447859 1.415917 2.388994 2.908500 17 O 3.362258 3.646566 2.437797 1.390486 2.487539 18 O 10.445302 9.073534 9.904069 9.997524 10.163613 19 O 9.336752 7.436585 8.042151 8.295574 8.750631 20 O 5.727522 4.217439 5.635177 5.655640 4.781918 21 O 9.583025 6.555581 7.769700 8.407019 8.294602 22 O 10.969109 8.466842 9.395705 9.883151 10.070046 23 O 4.986441 4.092879 5.049879 4.804725 4.565072 24 O 7.934778 5.001435 5.868246 6.437850 6.716959 25 O 3.644778 1.440914 2.385172 2.369792 1.416951 26 O 5.736342 2.420229 3.817438 4.350968 4.057373 27 O 8.658877 6.781065 7.804092 8.020042 8.014863 28 O 7.280590 4.916820 6.231769 6.557174 6.217435 29 P 9.889829 7.903419 8.760334 9.047010 9.257542 30 P 5.637521 3.658040 4.948522 5.062101 4.620729 31 P 8.231393 5.578826 6.696564 7.158896 7.137236 32 H 3.212821 7.109423 6.362314 4.864986 5.146773 33 H 3.227681 3.833111 4.754473 4.146351 2.812206 34 H 6.166843 2.172078 2.891031 3.858834 4.281324 35 H 4.677067 2.179421 2.802025 2.991500 3.344980 36 H 5.561037 1.096300 2.189048 3.300426 3.099113 37 H 5.231212 2.212974 1.099533 2.191466 3.342242 38 H 3.028721 2.700557 2.148072 1.103796 2.149693 39 H 2.986847 2.952832 2.803454 2.176046 1.096935 40 H 4.418067 8.864868 8.880006 7.425362 6.907973 41 H 3.999011 7.998439 8.295787 6.975641 6.191460 42 H 6.090429 2.701568 1.949649 3.237614 3.727335 43 H 2.701929 4.275991 3.266045 1.909831 2.673282 44 H 9.970547 8.978844 9.715734 9.678118 9.889950 45 H 8.766200 6.556064 7.145728 7.495544 7.988819 46 H 5.741367 4.988782 6.322953 6.145813 5.220659 47 H 10.336855 7.362284 8.492979 9.131951 9.119066 11 12 13 14 15 11 N 0.000000 12 N 2.323771 0.000000 13 N 4.167332 2.410459 0.000000 14 N 3.070618 3.718388 3.589916 0.000000 15 N 4.625974 4.039142 2.457603 2.261731 0.000000 16 O 8.815851 7.547591 5.166663 6.570676 4.351599 17 O 6.880278 5.207342 2.814617 5.402383 3.262193 18 O 11.304664 11.656361 11.110548 9.843163 9.941083 19 O 10.892086 10.760540 9.811456 9.246471 8.798021 20 O 7.405721 7.918278 6.897527 4.572720 4.612113 21 O 11.449250 11.663263 10.429097 8.968448 8.557853 22 O 12.500152 12.657021 11.651165 10.503016 10.194656 23 O 6.705686 6.836569 5.876863 4.469321 4.257183 24 O 10.149310 9.929987 8.538334 7.873801 7.065950 25 O 6.842695 6.317337 4.417067 4.063178 2.322830 26 O 8.355097 8.175007 6.562157 5.570771 4.549613 27 O 10.000292 10.302296 9.450805 8.014015 7.925763 28 O 9.049400 9.355840 8.236984 6.515015 6.269641 29 P 11.240410 11.403605 10.545095 9.443350 9.238678 30 P 7.624882 7.804841 6.615170 4.989893 4.608944 31 P 10.094317 10.212093 9.024931 7.745377 7.307349 32 H 4.380364 2.057662 2.060009 5.117742 4.485394 33 H 5.201547 5.513289 4.507615 2.131787 2.143797 34 H 9.221309 8.538298 6.608955 6.706530 5.147971 35 H 7.531485 6.909380 5.188684 5.199555 3.811033 36 H 8.875779 8.204649 6.100659 6.098290 4.317914 37 H 8.728277 7.455866 5.188625 6.610048 4.513073 38 H 6.367739 5.148937 3.071756 4.542340 2.620594 39 H 6.414131 5.486032 3.405697 4.136522 2.098206 40 H 1.009172 2.502979 4.709080 4.067840 5.508112 41 H 1.008747 3.232295 4.768246 2.792111 4.727703 42 H 9.715687 8.496412 6.119923 7.359649 5.185856 43 H 6.048770 4.262276 1.904023 4.912236 2.987071 44 H 10.685603 11.009720 10.581813 9.431023 9.581006 45 H 10.609830 10.355615 9.222875 8.798431 8.156400 46 H 6.927050 7.696611 6.971974 4.270791 4.777718 47 H 12.126818 12.326331 11.135486 9.762791 9.368416 16 17 18 19 20 16 O 0.000000 17 O 2.696927 0.000000 18 O 11.247232 11.154768 0.000000 19 O 9.369584 9.378249 2.503915 0.000000 20 O 6.552645 6.993201 7.175876 6.731820 0.000000 21 O 8.808987 9.749935 4.574986 4.166019 4.804737 22 O 10.596662 11.115338 2.597625 2.658333 6.985631 23 O 6.339085 6.074678 5.745130 4.910758 2.633790 24 O 7.076036 7.678513 4.557837 2.856578 4.708409 25 O 3.067851 3.607468 9.398066 8.046230 3.677672 26 O 4.843954 5.732119 7.073655 5.800814 2.484502 27 O 9.080822 9.294760 2.560770 2.551810 4.773887 28 O 7.345983 7.933355 5.090432 4.580808 2.485732 29 P 10.053496 10.245007 1.589232 1.598585 6.388287 30 P 6.088530 6.434093 6.116558 5.302843 1.602723 31 P 7.873479 8.482360 4.067913 3.246093 4.046904 32 H 6.813158 4.186335 12.301372 11.022795 8.804080 33 H 5.430058 5.183299 9.320594 8.576313 2.941402 34 H 3.978981 5.063004 7.515969 5.634284 4.503719 35 H 4.171078 4.283900 7.154351 5.485791 3.885465 36 H 2.546079 4.416011 9.570280 7.955131 4.463605 37 H 2.086476 2.878463 9.575128 7.531688 6.159286 38 H 3.320770 2.077246 9.096020 7.413924 5.398019 39 H 2.785425 2.628651 11.223205 9.801634 5.505963 40 H 9.590298 7.494323 11.807558 11.434456 8.338215 41 H 9.048241 7.335798 10.889036 10.655583 6.879988 42 H 0.969594 3.606605 11.350691 9.409830 6.816552 43 H 3.616594 0.986394 11.264081 9.613935 7.138165 44 H 11.094145 10.775575 0.972871 2.523321 7.204856 45 H 8.449020 8.591478 3.343300 0.987550 6.224934 46 H 7.275946 7.435333 7.086885 6.922224 0.972868 47 H 9.563570 10.447107 4.097217 3.834940 5.717402 21 22 23 24 25 21 O 0.000000 22 O 2.852530 0.000000 23 O 4.848985 6.087129 0.000000 24 O 2.648526 3.529227 3.540345 0.000000 25 O 7.077739 9.069349 3.898049 5.750937 0.000000 26 O 4.281090 6.386468 2.639789 3.219777 2.805832 27 O 2.556787 2.557435 3.696720 2.562910 7.085652 28 O 2.463182 4.523566 2.627420 2.631089 5.066667 29 P 3.260500 1.481188 5.067456 3.113501 8.389318 30 P 4.025268 5.900880 1.473805 3.255936 3.561935 31 P 1.587628 3.088433 3.418103 1.486659 6.053105 32 H 12.165491 13.097992 7.518443 10.128827 6.458838 33 H 7.522404 9.473519 3.705924 6.671069 2.495461 34 H 5.024489 6.629116 3.779991 3.126610 3.379301 35 H 5.531264 6.899431 2.476729 3.488930 2.737243 36 H 6.559288 8.697420 4.834039 5.315292 2.053836 37 H 7.630278 9.007938 5.227695 5.507918 3.306830 38 H 7.919849 9.160581 4.075018 5.811474 2.734301 39 H 9.144137 11.046354 5.603369 7.668442 2.073332 40 H 12.245016 13.142837 7.481637 10.878988 7.755668 41 H 10.992995 12.097679 6.384505 9.899424 6.791112 42 H 8.643569 10.482520 6.723988 7.005723 3.594467 43 H 10.157176 11.441813 6.121615 8.093286 3.968257 44 H 5.187305 3.420415 5.499950 4.752611 9.243733 45 H 3.831156 2.978310 4.434637 2.022097 7.257366 46 H 5.244570 7.208266 2.734352 5.234087 4.294578 47 H 0.988608 2.017326 5.510572 2.974776 7.945309 26 27 28 29 30 26 O 0.000000 27 O 4.612110 0.000000 28 O 2.519875 2.542622 0.000000 29 P 5.896637 1.653479 4.068937 0.000000 30 P 1.587154 3.695661 1.660840 5.196411 0.000000 31 P 3.346636 1.641186 1.599650 2.752260 2.887072 32 H 8.484216 10.936904 10.017402 11.891620 8.445576 33 H 3.882463 7.122108 5.132651 8.640868 3.601923 34 H 2.046751 5.350763 3.992564 6.190093 3.327771 35 H 2.084590 5.087949 3.839919 6.103030 2.644361 36 H 2.660912 7.183907 5.146442 8.306898 4.101125 37 H 4.075039 7.622282 6.338687 8.394133 5.220401 38 H 4.121355 7.258545 6.059318 8.226972 4.593576 39 H 4.866743 9.023633 7.103110 10.287284 5.536201 40 H 9.241880 10.669141 9.879630 11.834827 8.487128 41 H 8.096077 9.563579 8.583600 10.865754 7.236658 42 H 4.922115 9.157457 7.413003 10.066794 6.318194 43 H 6.160444 9.492343 8.206159 10.474205 6.645560 44 H 7.120628 2.876951 5.310572 2.162939 6.100122 45 H 5.014806 2.603994 4.117185 2.139221 4.721987 46 H 3.345794 4.859502 2.903811 6.504627 2.150831 47 H 5.146912 2.605977 3.303506 2.788317 4.857123 31 32 33 34 35 31 P 0.000000 32 H 10.688221 0.000000 33 H 6.488959 6.438496 0.000000 34 H 4.055338 8.364935 5.275768 0.000000 35 H 4.202217 6.919164 4.143591 1.781849 0.000000 36 H 5.819907 8.050264 4.353946 2.477660 3.072616 37 H 6.537854 6.733964 5.610061 2.623062 2.784360 38 H 6.557323 4.733181 4.163277 3.638526 2.397279 39 H 8.074716 5.325811 3.317691 5.056675 4.351395 40 H 10.856411 4.483176 6.196263 10.024323 8.304888 41 H 9.702271 5.265131 4.871136 9.162649 7.491786 42 H 7.841874 7.759248 6.041224 3.882548 4.480505 43 H 8.819787 3.212893 5.080415 5.699458 4.657111 44 H 4.411988 11.657770 9.100331 7.517668 6.956744 45 H 2.779144 10.519811 7.998401 4.686139 4.671260 46 H 4.449869 8.784858 2.999701 5.306358 4.463523 47 H 2.123141 12.800925 8.409786 5.679009 6.198142 36 37 38 39 40 36 H 0.000000 37 H 2.797450 0.000000 38 H 3.760798 2.413173 0.000000 39 H 3.419128 3.859834 3.048051 0.000000 40 H 9.771339 9.443304 7.055055 7.258197 0.000000 41 H 8.827335 8.943970 6.624291 6.595787 1.742352 42 H 2.463010 2.304728 4.055381 3.623864 10.506862 43 H 5.123972 3.720907 2.287204 2.843602 6.607989 44 H 9.574910 9.384210 8.720513 10.969526 11.132850 45 H 7.047901 6.615020 6.666076 9.017344 11.200470 46 H 5.333079 6.857728 5.807209 5.956691 7.837076 47 H 7.397633 8.258274 8.584651 9.998747 12.883556 41 42 43 44 45 41 H 0.000000 42 H 9.907066 0.000000 43 H 6.580993 4.551744 0.000000 44 H 10.310489 11.269991 10.817599 0.000000 45 H 10.408679 8.456307 8.893007 3.380607 0.000000 46 H 6.308572 7.618368 7.459485 7.056882 6.531855 47 H 11.678298 9.378549 10.851778 4.825717 3.663686 46 47 46 H 0.000000 47 H 6.094896 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.662220 -1.477367 -1.742024 2 6 0 3.004311 -0.653070 1.616964 3 6 0 -0.129264 2.055013 -0.171208 4 6 0 4.280850 -1.925664 0.498382 5 6 0 5.065898 -2.950462 -0.070193 6 6 0 4.283026 -0.701803 -0.177672 7 6 0 1.167104 2.746229 0.231708 8 6 0 2.043021 3.160181 -0.971247 9 6 0 2.937194 1.921593 -1.142893 10 6 0 3.175273 1.539691 0.337070 11 7 0 5.172354 -4.175522 0.495042 12 7 0 5.751194 -2.698417 -1.202903 13 7 0 4.960672 -0.423625 -1.306379 14 7 0 3.472129 -1.878605 1.618475 15 7 0 3.444958 0.115463 0.551526 16 8 0 2.877150 4.258735 -0.651514 17 8 0 4.081258 2.186142 -1.887596 18 8 0 -5.905000 -2.742660 -1.246960 19 8 0 -4.777393 -0.844363 -2.427877 20 8 0 -0.582634 -0.116828 2.786727 21 8 0 -5.037781 0.937529 1.328819 22 8 0 -6.670633 -0.337860 -0.631819 23 8 0 -0.678510 -0.906634 0.275977 24 8 0 -3.431545 1.056277 -0.773702 25 8 0 1.974045 1.850793 1.021187 26 8 0 -0.822284 1.620123 1.026522 27 8 0 -4.359171 -1.180090 0.066940 28 8 0 -2.741295 0.080080 1.570061 29 15 0 -5.553131 -1.202249 -1.076722 30 15 0 -1.105204 0.079827 1.284405 31 15 0 -3.858460 0.334236 0.453717 32 1 0 6.232705 -1.322145 -2.654797 33 1 0 2.322801 -0.236288 2.343982 34 1 0 -0.803749 2.747978 -0.681339 35 1 0 0.054483 1.192223 -0.815677 36 1 0 0.932425 3.613531 0.859868 37 1 0 1.450740 3.354823 -1.876945 38 1 0 2.321747 1.122523 -1.591308 39 1 0 4.009410 2.127566 0.739420 40 1 0 5.638556 -4.904009 -0.024948 41 1 0 4.558214 -4.425067 1.255390 42 1 0 2.321171 5.049908 -0.580487 43 1 0 4.573679 1.332598 -1.931853 44 1 0 -5.231924 -3.232245 -1.750699 45 1 0 -4.203650 -0.054997 -2.276299 46 1 0 -0.485823 -1.061274 2.999144 47 1 0 -5.895449 0.766594 0.867806 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2014326 0.0586096 0.0525014 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4070.5757437132 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67202258 A.U. after 10 cycles Convg = 0.4223D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000424480 RMS 0.000058331 Step number 75 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.72D+00 RLast= 3.39D-02 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00121 0.00173 0.00252 0.00465 0.00520 Eigenvalues --- 0.00643 0.00740 0.00785 0.00889 0.01144 Eigenvalues --- 0.01341 0.01933 0.01966 0.02099 0.02136 Eigenvalues --- 0.02199 0.02255 0.02388 0.02525 0.02789 Eigenvalues --- 0.02871 0.03045 0.03352 0.03456 0.03907 Eigenvalues --- 0.04300 0.04629 0.04871 0.05300 0.05417 Eigenvalues --- 0.05440 0.05511 0.05641 0.05861 0.06086 Eigenvalues --- 0.06159 0.06595 0.06732 0.07028 0.07562 Eigenvalues --- 0.07833 0.09552 0.10438 0.12084 0.12952 Eigenvalues --- 0.13600 0.13991 0.14130 0.14855 0.15049 Eigenvalues --- 0.15395 0.15540 0.15794 0.15957 0.15997 Eigenvalues --- 0.16005 0.16023 0.16206 0.16216 0.16315 Eigenvalues --- 0.16550 0.16749 0.17247 0.17338 0.17918 Eigenvalues --- 0.18814 0.19117 0.20122 0.20888 0.21208 Eigenvalues --- 0.21687 0.22994 0.23466 0.23710 0.23903 Eigenvalues --- 0.24268 0.24800 0.24998 0.25065 0.25592 Eigenvalues --- 0.26043 0.26396 0.27268 0.28261 0.29193 Eigenvalues --- 0.29733 0.32433 0.33935 0.34079 0.34216 Eigenvalues --- 0.34268 0.34368 0.34820 0.36324 0.38826 Eigenvalues --- 0.39129 0.40087 0.41158 0.43065 0.43375 Eigenvalues --- 0.43899 0.44086 0.44398 0.45606 0.48015 Eigenvalues --- 0.50070 0.51107 0.51180 0.51624 0.52575 Eigenvalues --- 0.53551 0.53962 0.55275 0.56299 0.57233 Eigenvalues --- 0.60149 0.61337 0.62244 0.64552 0.67099 Eigenvalues --- 0.71229 0.75945 0.77061 0.78490 0.78835 Eigenvalues --- 0.81086 0.95672 0.96819 0.97368 0.98749 Eigenvalues --- 0.99539 0.99753 1.00075 1.01066 1.10140 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.474 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.40796 -1.73315 -1.07666 1.48004 -0.19594 DIIS coeff's: 0.01633 0.07961 -0.11714 0.05758 0.10828 DIIS coeff's: -0.00914 -0.18745 0.20837 -0.03870 Cosine: 0.526 > 0.500 Length: 2.025 GDIIS step was calculated using 14 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00775192 RMS(Int)= 0.00001268 Iteration 2 RMS(Cart)= 0.00003726 RMS(Int)= 0.00000896 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000896 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52795 -0.00001 0.00000 0.00001 0.00001 2.52796 R2 2.52992 -0.00000 -0.00003 0.00002 -0.00000 2.52992 R3 2.05512 0.00000 -0.00001 0.00000 -0.00000 2.05511 R4 2.47892 -0.00002 -0.00006 0.00002 -0.00003 2.47889 R5 2.61846 -0.00000 -0.00004 0.00003 -0.00000 2.61846 R6 2.04118 -0.00000 -0.00006 0.00003 -0.00003 2.04115 R7 2.87877 -0.00011 -0.00047 0.00011 -0.00036 2.87842 R8 2.74106 0.00000 0.00009 0.00008 0.00017 2.74123 R9 2.06609 0.00003 -0.00001 -0.00002 -0.00002 2.06607 R10 2.06449 0.00001 -0.00004 0.00005 0.00000 2.06449 R11 2.66565 0.00002 0.00001 0.00002 0.00003 2.66568 R12 2.64216 0.00003 0.00001 -0.00005 -0.00004 2.64213 R13 2.61224 -0.00003 -0.00004 0.00001 -0.00003 2.61221 R14 2.55749 -0.00002 -0.00014 -0.00001 -0.00015 2.55733 R15 2.54671 -0.00003 0.00003 -0.00002 0.00001 2.54672 R16 2.54276 0.00002 0.00003 -0.00002 0.00002 2.54278 R17 2.60619 0.00003 -0.00003 -0.00001 -0.00004 2.60615 R18 2.91881 -0.00004 -0.00009 0.00008 -0.00001 2.91880 R19 2.72293 0.00000 -0.00020 0.00007 -0.00012 2.72281 R20 2.07171 0.00002 0.00000 0.00002 0.00002 2.07173 R21 2.90496 -0.00001 0.00017 -0.00002 0.00014 2.90510 R22 2.67570 -0.00001 -0.00005 -0.00001 -0.00005 2.67564 R23 2.07782 -0.00001 -0.00002 -0.00002 -0.00003 2.07778 R24 2.92317 0.00003 -0.00009 0.00011 0.00001 2.92318 R25 2.62764 -0.00008 -0.00010 0.00003 -0.00007 2.62756 R26 2.08587 0.00002 0.00011 0.00000 0.00011 2.08598 R27 2.76904 0.00005 0.00015 -0.00003 0.00012 2.76916 R28 2.67765 0.00007 0.00012 -0.00010 0.00002 2.67767 R29 2.07291 -0.00000 -0.00001 0.00002 0.00001 2.07291 R30 1.90706 -0.00001 -0.00007 0.00000 -0.00006 1.90699 R31 1.90625 0.00000 -0.00005 0.00001 -0.00005 1.90621 R32 1.83227 -0.00000 0.00001 -0.00002 -0.00001 1.83226 R33 1.86402 -0.00006 -0.00007 0.00004 -0.00003 1.86399 R34 3.00321 -0.00002 0.00017 0.00004 0.00020 3.00342 R35 1.83846 0.00000 -0.00002 0.00003 0.00001 1.83847 R36 3.02089 -0.00023 -0.00004 -0.00006 -0.00010 3.02079 R37 1.86620 0.00006 0.00020 -0.00004 0.00016 1.86636 R38 3.02871 -0.00005 -0.00005 -0.00004 -0.00008 3.02862 R39 1.83845 -0.00011 -0.00017 0.00002 -0.00015 1.83830 R40 3.00018 0.00001 -0.00007 0.00005 -0.00002 3.00016 R41 1.86820 0.00002 0.00009 -0.00005 0.00004 1.86824 R42 2.79904 -0.00006 0.00001 -0.00003 -0.00003 2.79901 R43 2.78509 -0.00004 -0.00006 0.00001 -0.00005 2.78504 R44 2.80938 0.00006 0.00013 0.00001 0.00014 2.80952 R45 2.99929 -0.00012 -0.00001 -0.00004 -0.00005 2.99924 R46 3.12462 0.00042 -0.00011 0.00028 0.00018 3.12480 R47 3.10139 -0.00026 -0.00009 -0.00024 -0.00033 3.10106 R48 3.13853 0.00017 0.00020 0.00021 0.00041 3.13894 R49 3.02290 -0.00008 -0.00031 0.00005 -0.00025 3.02265 A1 2.24228 -0.00000 0.00000 -0.00001 -0.00001 2.24227 A2 2.01933 -0.00000 0.00000 -0.00001 -0.00000 2.01932 A3 2.02157 0.00001 -0.00000 0.00002 0.00001 2.02159 A4 1.98849 0.00002 0.00007 -0.00008 -0.00002 1.98847 A5 2.19533 -0.00001 -0.00002 0.00004 0.00002 2.19535 A6 2.09922 -0.00001 -0.00004 0.00004 -0.00000 2.09922 A7 1.90099 -0.00003 -0.00014 -0.00017 -0.00031 1.90067 A8 1.93992 0.00005 -0.00002 0.00017 0.00015 1.94007 A9 1.95114 -0.00003 -0.00014 0.00015 0.00002 1.95116 A10 1.85517 -0.00006 0.00023 -0.00035 -0.00012 1.85505 A11 1.90783 0.00007 0.00004 0.00004 0.00008 1.90791 A12 1.90612 -0.00001 0.00004 0.00014 0.00018 1.90629 A13 2.02658 0.00001 -0.00004 0.00001 -0.00003 2.02655 A14 2.31439 -0.00001 -0.00000 0.00005 0.00004 2.31443 A15 1.94218 0.00000 0.00003 -0.00006 -0.00003 1.94216 A16 2.13301 0.00001 -0.00001 0.00000 -0.00000 2.13300 A17 2.07820 0.00001 0.00000 0.00000 0.00000 2.07821 A18 2.07183 -0.00002 0.00001 -0.00000 0.00001 2.07183 A19 2.19857 -0.00005 0.00004 -0.00001 0.00004 2.19860 A20 1.83600 -0.00001 -0.00002 0.00005 0.00002 1.83603 A21 2.24855 0.00005 -0.00002 -0.00005 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-0.00011 1.90820 A59 1.93502 0.00001 0.00005 0.00014 0.00019 1.93521 A60 1.89831 -0.00003 0.00001 -0.00012 -0.00012 1.89820 A61 1.92481 -0.00002 -0.00012 0.00005 0.00002 1.92483 A62 2.10633 0.00007 0.00020 -0.00006 0.00014 2.10647 A63 1.97760 -0.00001 0.00005 -0.00000 0.00005 1.97765 A64 2.17483 -0.00031 -0.00007 -0.00042 -0.00049 2.17434 A65 1.80688 0.00003 -0.00007 0.00002 -0.00005 1.80683 A66 2.01615 -0.00001 0.00009 0.00013 0.00022 2.01637 A67 1.82034 -0.00001 -0.00021 0.00005 -0.00016 1.82017 A68 2.08213 0.00002 -0.00013 0.00015 0.00002 2.08215 A69 1.80412 -0.00007 0.00008 -0.00011 -0.00003 1.80408 A70 1.90627 0.00003 0.00021 -0.00025 -0.00004 1.90623 A71 2.05426 -0.00006 0.00005 0.00011 0.00016 2.05442 A72 1.78571 -0.00003 -0.00046 -0.00024 -0.00070 1.78501 A73 1.73148 0.00023 0.00073 -0.00034 0.00039 1.73187 A74 2.07920 0.00009 0.00008 0.00023 0.00031 2.07951 A75 1.98558 -0.00007 -0.00046 -0.00009 -0.00055 1.98502 A76 1.77562 -0.00014 0.00019 0.00026 0.00044 1.77607 A77 2.07583 -0.00007 -0.00019 -0.00012 -0.00031 2.07552 A78 1.82750 0.00006 0.00004 0.00012 0.00016 1.82766 A79 1.76652 0.00014 0.00046 -0.00010 0.00036 1.76688 A80 1.91896 0.00002 -0.00015 0.00007 -0.00008 1.91889 A81 2.04069 -0.00002 -0.00004 -0.00009 -0.00013 2.04055 A82 1.80383 -0.00011 -0.00009 0.00017 0.00009 1.80392 D1 -0.00310 0.00000 -0.00014 0.00016 0.00002 -0.00308 D2 3.14143 -0.00001 -0.00002 0.00006 0.00004 3.14148 D3 -0.00021 -0.00000 0.00014 -0.00001 0.00012 -0.00009 D4 3.13843 0.00000 0.00002 0.00008 0.00011 3.13854 D5 0.01074 0.00001 -0.00013 0.00014 0.00001 0.01076 D6 3.13374 -0.00001 0.00001 0.00001 0.00002 3.13376 D7 -0.01336 -0.00002 0.00018 -0.00042 -0.00024 -0.01360 D8 -3.05675 0.00001 0.00202 0.00031 0.00232 -3.05443 D9 -3.13749 -0.00001 0.00005 -0.00030 -0.00025 -3.13773 D10 0.10230 0.00002 0.00189 0.00043 0.00232 0.10462 D11 3.06647 0.00009 0.00176 0.00147 0.00324 3.06971 D12 0.99934 0.00009 0.00157 0.00146 0.00301 1.00235 D13 -1.04991 0.00005 0.00135 0.00150 0.00284 -1.04706 D14 -1.17849 0.00003 0.00194 0.00103 0.00298 -1.17551 D15 3.03756 0.00002 0.00175 0.00102 0.00276 3.04032 D16 0.98832 -0.00001 0.00153 0.00106 0.00259 0.99091 D17 0.95641 0.00004 0.00188 0.00144 0.00333 0.95975 D18 -1.11072 0.00003 0.00169 0.00143 0.00311 -1.10761 D19 3.12322 -0.00000 0.00147 0.00147 0.00294 3.12616 D20 -2.06182 0.00004 -0.00116 -0.00028 -0.00144 -2.06326 D21 2.12980 0.00003 -0.00119 -0.00019 -0.00138 2.12842 D22 0.07458 0.00003 -0.00139 -0.00018 -0.00157 0.07301 D23 3.12014 0.00001 0.00080 -0.00008 0.00072 3.12086 D24 -0.00274 0.00001 0.00053 -0.00004 0.00049 -0.00225 D25 -0.03225 -0.00000 -0.00034 0.00019 -0.00014 -0.03240 D26 3.12805 -0.00000 -0.00061 0.00024 -0.00037 3.12768 D27 -0.00070 -0.00001 -0.00055 0.00020 -0.00035 -0.00106 D28 3.12936 -0.00003 -0.00081 -0.00023 -0.00105 3.12831 D29 -3.13377 -0.00001 0.00034 -0.00002 0.00033 -3.13344 D30 -0.00370 -0.00002 0.00008 -0.00045 -0.00037 -0.00407 D31 -3.13527 0.00002 0.00112 -0.00007 0.00105 -3.13422 D32 -0.00409 0.00001 0.00003 0.00020 0.00022 -0.00387 D33 2.99052 -0.00000 0.00142 0.00028 0.00170 2.99222 D34 0.18495 -0.00000 -0.00193 -0.00020 -0.00213 0.18282 D35 -0.16972 -0.00000 0.00169 0.00024 0.00193 -0.16780 D36 -2.97529 -0.00000 -0.00166 -0.00024 -0.00190 -2.97719 D37 0.00445 -0.00000 -0.00022 -0.00012 -0.00034 0.00410 D38 -3.11909 -0.00000 -0.00048 -0.00008 -0.00057 -3.11966 D39 0.00213 0.00001 0.00023 -0.00017 0.00006 0.00219 D40 -3.12518 0.00003 0.00055 0.00036 0.00092 -3.12427 D41 0.00957 0.00002 -0.00015 0.00050 0.00035 0.00993 D42 3.05134 -0.00001 -0.00197 -0.00019 -0.00217 3.04918 D43 3.13919 0.00001 -0.00042 0.00005 -0.00037 3.13882 D44 -0.10223 -0.00002 -0.00224 -0.00064 -0.00289 -0.10511 D45 -1.59292 -0.00001 -0.00026 0.00003 -0.00022 -1.59315 D46 2.68800 -0.00001 -0.00022 -0.00001 -0.00023 2.68778 D47 0.48707 -0.00001 -0.00026 -0.00001 -0.00027 0.48680 D48 0.51253 -0.00000 0.00008 0.00004 0.00012 0.51265 D49 -1.48974 -0.00001 0.00012 0.00000 0.00012 -1.48962 D50 2.59252 -0.00001 0.00008 -0.00000 0.00007 2.59259 D51 2.53931 0.00002 0.00020 -0.00010 0.00011 2.53942 D52 0.53705 0.00001 0.00024 -0.00014 0.00011 0.53715 D53 -1.66388 0.00001 0.00020 -0.00015 0.00006 -1.66382 D54 2.01156 -0.00003 -0.00030 -0.00003 -0.00033 2.01124 D55 -0.13435 0.00001 -0.00030 -0.00011 -0.00040 -0.13475 D56 -2.20228 0.00001 -0.00027 0.00004 -0.00024 -2.20252 D57 -0.66086 -0.00000 0.00014 0.00004 0.00018 -0.66068 D58 -2.81870 -0.00003 0.00015 -0.00016 -0.00001 -2.81871 D59 1.29406 -0.00001 0.00013 -0.00005 0.00008 1.29414 D60 1.38696 0.00000 0.00007 0.00005 0.00012 1.38707 D61 -0.77088 -0.00002 0.00008 -0.00015 -0.00007 -0.77095 D62 -2.94131 -0.00000 0.00005 -0.00004 0.00002 -2.94129 D63 -2.75577 -0.00000 0.00001 0.00013 0.00013 -2.75564 D64 1.36957 -0.00003 0.00002 -0.00007 -0.00006 1.36952 D65 -0.80085 -0.00000 -0.00000 0.00003 0.00003 -0.80083 D66 -1.25128 -0.00001 -0.00082 -0.00084 -0.00165 -1.25293 D67 3.09914 -0.00002 -0.00073 -0.00084 -0.00158 3.09755 D68 0.96000 -0.00001 -0.00068 -0.00088 -0.00156 0.95844 D69 2.67002 0.00001 -0.00012 -0.00028 -0.00039 2.66963 D70 0.61026 0.00000 -0.00030 -0.00010 -0.00039 0.60987 D71 -1.47196 0.00001 -0.00032 -0.00023 -0.00056 -1.47252 D72 -1.49195 -0.00002 -0.00037 -0.00011 -0.00048 -1.49243 D73 2.73147 -0.00003 -0.00055 0.00006 -0.00048 2.73099 D74 0.64925 -0.00002 -0.00058 -0.00007 -0.00065 0.64860 D75 0.70819 0.00001 -0.00033 0.00002 -0.00031 0.70788 D76 -1.35157 -0.00000 -0.00051 0.00019 -0.00031 -1.35188 D77 2.84939 0.00000 -0.00054 0.00006 -0.00048 2.84891 D78 3.14019 0.00000 -0.00205 -0.00134 -0.00338 3.13682 D79 1.13750 -0.00000 -0.00193 -0.00152 -0.00346 1.13404 D80 -1.01692 -0.00003 -0.00193 -0.00163 -0.00355 -1.02047 D81 -2.48352 0.00001 0.00165 0.00071 0.00235 -2.48118 D82 0.77750 0.00004 0.00386 0.00156 0.00541 0.78290 D83 -0.43666 0.00000 0.00175 0.00061 0.00237 -0.43429 D84 2.82435 0.00003 0.00395 0.00147 0.00543 2.82978 D85 1.65362 -0.00001 0.00165 0.00062 0.00227 1.65588 D86 -1.36855 0.00002 0.00385 0.00147 0.00533 -1.36322 D87 -0.30388 -0.00001 0.00034 0.00015 0.00049 -0.30339 D88 -2.43995 -0.00002 0.00036 0.00023 0.00059 -2.43936 D89 1.76837 0.00001 0.00053 0.00028 0.00082 1.76919 D90 0.57364 -0.00002 -0.00284 -0.00198 -0.00482 0.56882 D91 2.88208 0.00003 -0.00300 -0.00167 -0.00467 2.87740 D92 -1.30890 0.00005 -0.00283 -0.00188 -0.00471 -1.31361 D93 -2.73436 0.00003 0.00187 0.00048 0.00235 -2.73201 D94 1.27955 -0.00000 0.00191 0.00018 0.00208 1.28164 D95 -0.83969 0.00000 0.00164 0.00050 0.00214 -0.83754 D96 -0.57387 -0.00004 0.00116 -0.00294 -0.00178 -0.57566 D97 -2.88881 -0.00009 0.00143 -0.00312 -0.00169 -2.89051 D98 1.57473 -0.00000 0.00115 -0.00325 -0.00210 1.57263 D99 1.31763 -0.00002 -0.00134 0.00030 -0.00104 1.31659 D100 -0.83335 -0.00005 -0.00105 0.00018 -0.00086 -0.83421 D101 -2.70407 0.00001 -0.00112 -0.00000 -0.00112 -2.70520 D102 2.27846 0.00004 0.00552 0.00069 0.00621 2.28467 D103 -0.02161 0.00008 0.00581 0.00059 0.00640 -0.01520 D104 -2.21970 0.00024 0.00622 0.00034 0.00656 -2.21314 D105 -3.10779 -0.00003 -0.00114 -0.00003 -0.00117 -3.10896 D106 1.29081 -0.00003 -0.00102 -0.00003 -0.00104 1.28977 D107 -0.94303 -0.00003 -0.00104 0.00001 -0.00103 -0.94406 D108 1.28492 -0.00005 0.00037 -0.00052 -0.00015 1.28477 D109 -0.96413 -0.00001 0.00067 -0.00049 0.00017 -0.96396 D110 3.12803 0.00007 0.00085 -0.00053 0.00032 3.12835 D111 3.07204 -0.00005 -0.00068 -0.00061 -0.00128 3.07075 D112 -1.01435 -0.00001 -0.00037 -0.00075 -0.00112 -1.01546 D113 1.24409 -0.00004 -0.00043 -0.00032 -0.00075 1.24334 D114 -2.66173 0.00001 -0.00049 0.00017 -0.00031 -2.66204 D115 -0.37820 0.00001 -0.00037 -0.00014 -0.00051 -0.37871 D116 1.73222 -0.00006 -0.00064 0.00002 -0.00062 1.73160 Item Value Threshold Converged? Maximum Force 0.000424 0.002500 YES RMS Force 0.000058 0.001667 YES Maximum Displacement 0.035537 0.010000 NO RMS Displacement 0.007751 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361951 0.000000 3 C 6.967728 4.509474 0.000000 4 C 2.669966 2.121379 5.980699 0.000000 5 C 2.306664 3.517775 7.218057 1.410615 0.000000 6 C 2.225053 2.204106 5.205118 1.398154 2.383444 7 C 6.478064 4.104120 1.523192 5.621757 6.911098 8 C 5.934677 4.707457 2.564945 5.748331 6.877906 9 C 4.399240 3.774470 3.219398 4.393993 5.424940 10 C 4.427687 2.545044 3.382749 3.640831 4.888641 11 N 3.538936 4.285630 8.210590 2.419992 1.353282 12 N 1.337740 4.436264 7.635741 2.377716 1.347667 13 N 1.338776 3.525011 5.777778 2.444485 2.814989 14 N 4.031184 1.311771 5.625601 1.382319 2.557480 15 N 3.565586 1.385628 4.129925 2.206285 3.523318 16 O 6.468386 5.412372 3.758062 6.445128 7.556340 17 O 3.993103 4.637350 4.548591 4.758465 5.537179 18 O 11.641116 9.579668 7.576585 10.360970 11.031708 19 O 10.469794 8.758243 5.914366 9.569223 10.328542 20 O 7.855116 3.827479 3.699479 5.692768 6.958170 21 O 11.396715 8.208289 5.248261 9.791929 10.925109 22 O 12.432147 9.934732 6.973577 11.122790 12.037087 23 O 6.688373 3.920428 3.045673 5.070715 6.112899 24 O 9.485738 7.067978 3.493727 8.362255 9.418479 25 O 5.685319 2.772347 2.426439 4.456697 5.814790 26 O 7.708629 4.491588 1.450595 6.242341 7.541205 27 O 10.189795 7.540046 5.324149 8.684388 9.594343 28 O 9.177153 5.798325 3.706630 7.391995 8.546334 29 P 11.233906 8.980992 6.383062 9.981669 10.806403 30 P 7.587654 4.190920 2.640733 5.810719 7.018879 31 P 9.940443 7.029944 4.148612 8.450895 9.529116 32 H 1.087519 5.396104 7.624109 3.757220 3.270030 33 H 5.420980 1.080130 4.189603 3.177113 4.551873 34 H 7.799814 5.597289 1.093315 7.007551 8.205757 35 H 6.284908 4.240824 1.092481 5.414755 6.547051 36 H 7.421056 4.803055 2.149039 6.483405 7.813511 37 H 6.414574 5.538399 2.663489 6.446078 7.491290 38 H 4.240527 3.728388 2.982192 4.184700 5.144013 39 H 4.674148 3.085217 4.238419 4.067530 5.246998 40 H 3.833027 5.263745 9.043708 3.314939 2.036390 41 H 4.346680 4.095550 8.126521 2.626297 2.046904 42 H 7.423637 6.150930 3.891329 7.326043 8.473750 43 H 3.019666 4.358386 5.074118 4.075108 4.695961 44 H 11.028084 9.254191 7.507461 9.855347 10.432795 45 H 9.969727 8.198615 5.036509 9.108100 9.947461 46 H 7.802031 3.795173 4.462444 5.478200 6.647366 47 H 12.062164 9.046584 5.992904 10.538555 11.619109 6 7 8 9 10 6 C 0.000000 7 C 4.666438 0.000000 8 C 4.535613 1.544561 0.000000 9 C 3.103553 2.388046 1.537313 0.000000 10 C 2.552340 2.345092 2.370711 1.546883 0.000000 11 N 3.648217 8.002501 8.109845 6.697968 6.055884 12 N 2.681974 7.262418 6.938963 5.411329 5.192606 13 N 1.345581 5.178953 4.635016 3.103631 3.120725 14 N 2.295286 5.350388 5.842951 4.727885 3.662733 15 N 1.379114 3.494368 3.681674 2.527994 1.465377 16 O 5.177524 2.447795 1.415890 2.389070 2.908733 17 O 3.362739 3.646445 2.437669 1.390447 2.487672 18 O 10.437864 9.065158 9.891607 9.983834 10.153781 19 O 9.323781 7.425054 8.025635 8.276921 8.735856 20 O 5.747401 4.221203 5.641250 5.666733 4.794172 21 O 9.588218 6.553633 7.763834 8.402895 8.295806 22 O 10.965755 8.461068 9.384678 9.871769 10.064138 23 O 4.990524 4.091736 5.051187 4.806730 4.563838 24 O 7.929152 4.993337 5.856291 6.425574 6.708191 25 O 3.645332 1.440851 2.385189 2.369869 1.416963 26 O 5.741825 2.419874 3.817259 4.352410 4.059175 27 O 8.658439 6.775705 7.796014 8.012277 8.010339 28 O 7.289551 4.916610 6.230592 6.558314 6.221153 29 P 9.883813 7.895668 8.748160 9.033998 9.248827 30 P 5.646959 3.658448 4.950162 5.066105 4.624568 31 P 8.232894 5.574656 6.689487 7.152733 7.134696 32 H 3.212824 7.111603 6.364341 4.867008 5.146039 33 H 3.227637 3.831274 4.753365 4.145264 2.812805 34 H 6.168136 2.172007 2.889481 3.857161 4.280544 35 H 4.678978 2.179267 2.803136 2.991984 3.343971 36 H 5.561649 1.096311 2.188910 3.300392 3.099204 37 H 5.232878 2.213016 1.099515 2.191484 3.342291 38 H 3.031466 2.700573 2.148130 1.103856 2.149670 39 H 2.984262 2.953187 2.804055 2.176235 1.096938 40 H 4.418204 8.866728 8.881492 7.426557 6.907862 41 H 3.999082 7.999698 8.296766 6.976349 6.191462 42 H 6.090731 2.702290 1.949646 3.237671 3.728121 43 H 2.701782 4.275903 3.266174 1.910106 2.672257 44 H 9.962096 8.970109 9.702837 9.663700 9.879188 45 H 8.752004 6.543322 7.128168 7.475810 7.972709 46 H 5.765338 4.993315 6.330848 6.159414 5.234674 47 H 10.339373 7.358514 8.484456 9.124771 9.117806 11 12 13 14 15 11 N 0.000000 12 N 2.323710 0.000000 13 N 4.167263 2.410457 0.000000 14 N 3.070620 3.718402 3.589889 0.000000 15 N 4.625908 4.039106 2.457551 2.261702 0.000000 16 O 8.815703 7.547100 5.166090 6.571010 4.351891 17 O 6.880444 5.207633 2.815141 5.402613 3.262521 18 O 11.301720 11.652296 11.103148 9.836823 9.931098 19 O 10.883160 10.750500 9.798411 9.234917 8.782834 20 O 7.428577 7.941484 6.917458 4.592655 4.628398 21 O 11.460040 11.671361 10.433173 8.976875 8.560853 22 O 12.501880 12.656195 11.646747 10.502657 10.189388 23 O 6.710112 6.845709 5.884647 4.465909 4.255238 24 O 10.147660 9.927419 8.532742 7.869372 7.057710 25 O 6.843392 6.318154 4.417628 4.063596 2.322908 26 O 8.361904 8.182806 6.568457 5.574727 4.552270 27 O 10.004808 10.306014 9.450753 8.014167 7.921963 28 O 9.062522 9.368491 8.246190 6.524350 6.275182 29 P 11.239114 11.400790 10.538819 9.439015 9.230189 30 P 7.636142 7.817844 6.625968 4.996551 4.614183 31 P 10.100371 10.217015 9.026370 7.748122 7.305930 32 H 4.380307 2.057663 2.060014 5.117739 4.485346 33 H 5.201529 5.513268 4.507558 2.131765 2.143780 34 H 9.223121 8.541405 6.611327 6.706203 5.146893 35 H 7.532871 6.913932 5.193234 5.197073 3.808947 36 H 8.876605 8.205680 6.101377 6.098679 4.317957 37 H 8.729749 7.458712 5.191488 6.610025 4.512926 38 H 6.369641 5.152923 3.076527 4.542185 2.620303 39 H 6.411996 5.482540 3.401844 4.136221 2.098118 40 H 1.009138 2.503133 4.709248 4.067990 5.508232 41 H 1.008722 3.232445 4.768373 2.792156 4.727747 42 H 9.716043 8.496240 6.119592 7.360637 5.186632 43 H 6.048606 4.262388 1.904208 4.911836 2.986589 44 H 10.681691 11.004775 10.573491 9.423562 9.569974 45 H 10.599587 10.344462 9.208783 8.785487 8.139891 46 H 6.955391 7.725316 6.996337 4.294926 4.796702 47 H 12.135464 12.331711 11.136590 9.769173 9.368895 16 17 18 19 20 16 O 0.000000 17 O 2.696825 0.000000 18 O 11.235639 11.139105 0.000000 19 O 9.353831 9.357134 2.503906 0.000000 20 O 6.557626 7.005139 7.176612 6.731386 0.000000 21 O 8.804180 9.744559 4.575677 4.165011 4.805625 22 O 10.586823 11.101644 2.597884 2.658290 6.986696 23 O 6.339333 6.077419 5.741990 4.909182 2.633857 24 O 7.064994 7.664889 4.557257 2.855282 4.707678 25 O 3.067757 3.607499 9.391519 8.035679 3.686474 26 O 4.843083 5.733357 7.071932 5.797981 2.483746 27 O 9.073494 9.286053 2.560766 2.551814 4.774658 28 O 7.345016 7.934354 5.090284 4.580119 2.486278 29 P 10.042277 10.230023 1.589340 1.598533 6.388946 30 P 6.089396 6.438376 6.115247 5.301323 1.602678 31 P 7.867166 8.475268 4.067833 3.245324 4.047067 32 H 6.812258 4.186685 12.295917 11.011544 8.825953 33 H 5.430885 5.183430 9.310104 8.561449 2.953138 34 H 3.977831 5.060921 7.506589 5.623478 4.503679 35 H 4.171972 4.284663 7.141980 5.471532 3.888650 36 H 2.545843 4.415801 9.564282 7.946541 4.463365 37 H 2.086446 2.878251 9.560435 7.513253 6.164130 38 H 3.320843 2.077311 9.080783 7.393786 5.410109 39 H 2.786294 2.628911 11.214115 9.787405 5.517159 40 H 9.590269 7.494642 11.806854 11.427607 8.362301 41 H 9.048428 7.336066 10.887696 10.648390 6.902676 42 H 0.969588 3.606081 11.340088 9.395548 6.819737 43 H 3.615732 0.986379 11.250202 9.594541 7.152371 44 H 11.081908 10.759027 0.972874 2.521433 7.207998 45 H 8.432357 8.569568 3.342942 0.987634 6.222679 46 H 7.282677 7.450441 7.087613 6.922508 0.972787 47 H 9.556211 10.438214 4.098512 3.833703 5.718535 21 22 23 24 25 21 O 0.000000 22 O 2.852953 0.000000 23 O 4.848694 6.086170 0.000000 24 O 2.648339 3.530045 3.540315 0.000000 25 O 7.080773 9.066899 3.895243 5.744942 0.000000 26 O 4.281936 6.386646 2.639981 3.218324 2.807326 27 O 2.556799 2.557470 3.695013 2.562754 7.082904 28 O 2.463435 4.523924 2.627109 2.630926 5.070335 29 P 3.260543 1.481174 5.065723 3.113305 8.383875 30 P 4.025610 5.900905 1.473777 3.255253 3.564289 31 P 1.587618 3.088998 3.417543 1.486733 6.052243 32 H 12.170677 13.094510 7.530040 10.125052 6.459567 33 H 7.526653 9.469685 3.692062 6.662493 2.494998 34 H 5.016786 6.620201 3.781530 3.116993 3.379460 35 H 5.524159 6.888794 2.477586 3.477628 2.735956 36 H 6.558750 8.694354 4.831665 5.309525 2.053816 37 H 7.620400 8.993209 5.230660 5.493796 3.306867 38 H 7.914311 9.147368 4.078752 5.798209 2.734498 39 H 9.146577 11.041616 5.601395 7.660365 2.073343 40 H 12.257190 13.146175 7.488891 10.879094 7.756804 41 H 11.005613 12.101544 6.387413 9.899105 6.792065 42 H 8.638377 10.473276 6.724497 6.995565 3.595266 43 H 10.154072 11.430171 6.125815 8.081586 3.967703 44 H 5.188828 3.419974 5.498503 4.751695 9.236491 45 H 3.829547 2.979034 4.432132 2.020077 7.245374 46 H 5.244294 7.208665 2.735043 5.233604 4.303689 47 H 0.988630 2.017769 5.510009 2.974056 7.946489 26 27 28 29 30 26 O 0.000000 27 O 4.611270 0.000000 28 O 2.520477 2.542467 0.000000 29 P 5.895462 1.653574 4.068886 0.000000 30 P 1.587128 3.695019 1.661055 5.195671 0.000000 31 P 3.346378 1.641012 1.599515 2.752238 2.886774 32 H 8.492055 10.939292 10.028694 11.887055 8.458742 33 H 3.880881 7.116453 5.135356 8.632398 3.599753 34 H 2.046730 5.343100 3.988543 6.180684 3.327308 35 H 2.084729 5.078507 3.836413 6.091144 2.644637 36 H 2.659089 7.179934 5.145734 8.301596 4.099641 37 H 4.074518 7.612044 6.335456 8.379301 5.221749 38 H 4.123453 7.249697 6.060151 8.212395 4.598533 39 H 4.868204 9.019812 7.107161 10.279413 5.539402 40 H 9.250082 10.675867 9.894458 11.835540 8.500242 41 H 8.102950 9.569260 8.597417 10.866182 7.247561 42 H 4.921162 9.150488 7.411478 10.056426 6.318578 43 H 6.162889 9.485729 8.209268 10.461166 6.651594 44 H 7.119572 2.878847 5.312380 2.162706 6.100525 45 H 5.010746 2.602974 4.115194 2.139159 4.719094 46 H 3.345344 4.860008 2.903341 6.505204 2.150861 47 H 5.147144 2.606341 3.303868 2.788496 4.857291 31 32 33 34 35 31 P 0.000000 32 H 10.691524 0.000000 33 H 6.486518 6.438452 0.000000 34 H 4.047800 8.368753 5.271922 0.000000 35 H 4.193949 6.925929 4.135504 1.781952 0.000000 36 H 5.817012 8.051279 4.353396 2.478471 3.072472 37 H 6.528210 6.737897 5.607879 2.620833 2.786448 38 H 6.550194 4.738707 4.160311 3.636521 2.397828 39 H 8.072933 5.321451 3.320354 5.056436 4.350748 40 H 10.864237 4.483332 6.196376 10.027441 8.308024 41 H 9.709570 5.265293 4.871133 9.164595 7.492556 42 H 7.835699 7.758438 6.042787 3.881984 4.481866 43 H 8.814777 3.213342 5.079805 5.698508 4.658918 44 H 4.412859 11.651528 9.088773 7.508555 6.944632 45 H 2.777445 10.507700 7.982129 4.674502 4.655842 46 H 4.449531 8.811982 3.011784 5.307074 4.467872 47 H 2.123066 12.802966 8.412231 5.669683 6.189109 36 37 38 39 40 36 H 0.000000 37 H 2.797338 0.000000 38 H 3.760796 2.413144 0.000000 39 H 3.419660 3.860364 3.048133 0.000000 40 H 9.772723 9.445700 7.057964 7.255723 0.000000 41 H 8.828453 8.945375 6.625905 6.594197 1.742503 42 H 2.463876 2.304208 4.055352 3.625400 10.507332 43 H 5.123448 3.721763 2.288915 2.841382 6.608059 44 H 9.568488 9.369375 8.704675 10.959291 11.131305 45 H 7.038253 6.595749 6.644904 9.001823 11.192280 46 H 5.333290 6.864668 5.822142 5.969486 7.866820 47 H 7.395798 8.245396 8.575861 9.998812 12.893618 41 42 43 44 45 41 H 0.000000 42 H 9.907884 0.000000 43 H 6.580859 4.550743 0.000000 44 H 10.308189 11.258819 10.802810 0.000000 45 H 10.400042 8.441270 8.872800 3.378612 0.000000 46 H 6.336579 7.623026 7.477359 7.060840 6.530305 47 H 11.689109 9.370971 10.845249 4.827261 3.662034 46 47 46 H 0.000000 47 H 6.095131 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.666440 -1.473731 -1.740797 2 6 0 3.003495 -0.651851 1.614774 3 6 0 -0.134132 2.051959 -0.168500 4 6 0 4.284769 -1.922463 0.499369 5 6 0 5.072487 -2.946167 -0.067523 6 6 0 4.284271 -0.699563 -0.178385 7 6 0 1.162514 2.744777 0.230030 8 6 0 2.034973 3.157438 -0.975871 9 6 0 2.929927 1.919325 -1.147520 10 6 0 3.171922 1.540105 0.332506 11 7 0 5.181025 -4.170370 0.498975 12 7 0 5.758035 -2.693866 -1.200031 13 7 0 4.961950 -0.421180 -1.307032 14 7 0 3.474851 -1.876004 1.618601 15 7 0 3.442926 0.116305 0.548564 16 8 0 2.868788 4.257357 -0.660156 17 8 0 4.071750 2.183847 -1.895591 18 8 0 -5.894023 -2.750212 -1.248984 19 8 0 -4.762280 -0.854327 -2.429798 20 8 0 -0.593764 -0.104517 2.802105 21 8 0 -5.043319 0.940850 1.317957 22 8 0 -6.665752 -0.344072 -0.645719 23 8 0 -0.679323 -0.908396 0.295382 24 8 0 -3.425951 1.051590 -0.776215 25 8 0 1.972267 1.851696 1.019181 26 8 0 -0.825655 1.622467 1.032148 27 8 0 -4.357218 -1.181619 0.068313 28 8 0 -2.747694 0.084902 1.574797 29 15 0 -5.544990 -1.208710 -1.081805 30 15 0 -1.110104 0.083591 1.296586 31 15 0 -3.859113 0.334205 0.451834 32 1 0 6.237214 -1.318282 -2.653348 33 1 0 2.320113 -0.235922 2.340496 34 1 0 -0.809313 2.742666 -0.680741 35 1 0 0.048910 1.186300 -0.809316 36 1 0 0.928594 3.613121 0.857052 37 1 0 1.440302 3.349858 -1.880455 38 1 0 2.314042 1.118887 -1.593033 39 1 0 4.006820 2.128889 0.731944 40 1 0 5.650452 -4.898212 -0.018946 41 1 0 4.568154 -4.420098 1.260254 42 1 0 2.312435 5.048390 -0.590592 43 1 0 4.566898 1.331766 -1.937207 44 1 0 -5.219391 -3.239297 -1.751131 45 1 0 -4.188684 -0.064996 -2.276943 46 1 0 -0.499274 -1.047649 3.020937 47 1 0 -5.898295 0.768582 0.852414 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2011968 0.0586221 0.0525398 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4070.4980622680 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67202759 A.U. after 10 cycles Convg = 0.3349D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000422726 RMS 0.000046911 Step number 76 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.19D+00 RLast= 2.26D-02 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00118 0.00148 0.00255 0.00427 0.00488 Eigenvalues --- 0.00533 0.00734 0.00749 0.00885 0.01090 Eigenvalues --- 0.01427 0.01931 0.01954 0.02121 0.02159 Eigenvalues --- 0.02220 0.02255 0.02388 0.02556 0.02790 Eigenvalues --- 0.02871 0.03040 0.03349 0.03463 0.03926 Eigenvalues --- 0.04290 0.04570 0.04886 0.05236 0.05318 Eigenvalues --- 0.05424 0.05515 0.05649 0.05841 0.06079 Eigenvalues --- 0.06139 0.06520 0.06692 0.07026 0.07556 Eigenvalues --- 0.07814 0.09545 0.10389 0.12092 0.12934 Eigenvalues --- 0.13636 0.13827 0.13966 0.14862 0.15077 Eigenvalues --- 0.15389 0.15481 0.15810 0.15957 0.15997 Eigenvalues --- 0.16003 0.16023 0.16169 0.16212 0.16304 Eigenvalues --- 0.16552 0.16764 0.17286 0.17349 0.17929 Eigenvalues --- 0.18758 0.19125 0.20104 0.20960 0.21214 Eigenvalues --- 0.21638 0.22995 0.23384 0.23711 0.23886 Eigenvalues --- 0.24250 0.24620 0.24993 0.25034 0.25588 Eigenvalues --- 0.26267 0.26446 0.27077 0.28272 0.29238 Eigenvalues --- 0.29426 0.32074 0.33929 0.34063 0.34134 Eigenvalues --- 0.34266 0.34349 0.34784 0.36243 0.37893 Eigenvalues --- 0.38979 0.40029 0.40593 0.41170 0.43304 Eigenvalues --- 0.43775 0.44053 0.44346 0.45710 0.47913 Eigenvalues --- 0.50034 0.51099 0.51170 0.51626 0.51867 Eigenvalues --- 0.52863 0.53560 0.54846 0.55415 0.56812 Eigenvalues --- 0.60633 0.61330 0.62241 0.64521 0.65505 Eigenvalues --- 0.69799 0.76035 0.76987 0.77365 0.78655 Eigenvalues --- 0.79523 0.92826 0.95908 0.97458 0.98385 Eigenvalues --- 0.98894 0.99716 0.99835 1.00867 1.03387 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.25908 -0.49958 -1.70435 0.41812 0.71970 DIIS coeff's: -0.16333 0.27322 -0.26605 -0.12661 0.15503 DIIS coeff's: 0.07609 -0.09150 -0.12876 0.20735 -0.10105 DIIS coeff's: 0.14575 -0.05955 -0.11356 Cosine: 0.668 > 0.500 Length: 1.458 GDIIS step was calculated using 18 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00805677 RMS(Int)= 0.00002524 Iteration 2 RMS(Cart)= 0.00003822 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52796 -0.00000 0.00001 -0.00001 0.00000 2.52797 R2 2.52992 -0.00000 -0.00002 -0.00000 -0.00002 2.52990 R3 2.05511 0.00000 -0.00001 0.00001 0.00000 2.05511 R4 2.47889 -0.00001 -0.00009 0.00003 -0.00006 2.47883 R5 2.61846 0.00001 0.00010 0.00002 0.00012 2.61858 R6 2.04115 0.00000 -0.00002 0.00002 -0.00000 2.04115 R7 2.87842 -0.00005 -0.00039 0.00009 -0.00030 2.87812 R8 2.74123 0.00000 0.00007 0.00010 0.00017 2.74139 R9 2.06607 0.00003 -0.00010 0.00010 -0.00001 2.06606 R10 2.06449 -0.00000 0.00001 -0.00006 -0.00006 2.06443 R11 2.66568 0.00001 -0.00000 0.00002 0.00002 2.66570 R12 2.64213 0.00002 0.00000 -0.00000 -0.00000 2.64213 R13 2.61221 -0.00002 -0.00009 0.00003 -0.00007 2.61214 R14 2.55733 -0.00000 -0.00009 0.00001 -0.00008 2.55725 R15 2.54672 -0.00002 -0.00000 -0.00002 -0.00002 2.54670 R16 2.54278 0.00001 0.00002 -0.00003 -0.00000 2.54278 R17 2.60615 0.00003 -0.00000 0.00001 0.00001 2.60616 R18 2.91880 -0.00003 0.00014 -0.00005 0.00009 2.91889 R19 2.72281 0.00002 -0.00025 0.00021 -0.00004 2.72278 R20 2.07173 0.00001 0.00006 -0.00001 0.00004 2.07177 R21 2.90510 -0.00003 0.00015 -0.00003 0.00011 2.90521 R22 2.67564 0.00000 -0.00008 0.00008 0.00000 2.67565 R23 2.07778 -0.00000 -0.00004 -0.00000 -0.00005 2.07773 R24 2.92318 0.00002 -0.00020 0.00008 -0.00012 2.92307 R25 2.62756 -0.00006 -0.00029 0.00005 -0.00024 2.62732 R26 2.08598 0.00000 0.00015 -0.00001 0.00014 2.08612 R27 2.76916 0.00003 0.00000 -0.00004 -0.00004 2.76912 R28 2.67767 0.00004 0.00025 -0.00007 0.00019 2.67786 R29 2.07291 0.00000 0.00002 0.00002 0.00005 2.07296 R30 1.90699 0.00000 -0.00006 0.00002 -0.00004 1.90696 R31 1.90621 0.00001 -0.00002 0.00001 -0.00001 1.90620 R32 1.83226 -0.00000 -0.00005 0.00002 -0.00003 1.83222 R33 1.86399 -0.00004 -0.00008 0.00007 -0.00001 1.86398 R34 3.00342 -0.00007 0.00006 0.00002 0.00007 3.00349 R35 1.83847 0.00001 -0.00000 0.00002 0.00002 1.83848 R36 3.02079 -0.00019 -0.00047 -0.00006 -0.00053 3.02026 R37 1.86636 0.00004 0.00038 -0.00004 0.00034 1.86670 R38 3.02862 -0.00007 -0.00004 -0.00004 -0.00008 3.02854 R39 1.83830 -0.00005 -0.00027 0.00014 -0.00014 1.83816 R40 3.00016 0.00001 -0.00014 0.00013 -0.00000 3.00016 R41 1.86824 0.00000 0.00027 -0.00014 0.00014 1.86838 R42 2.79901 -0.00004 0.00000 -0.00003 -0.00003 2.79899 R43 2.78504 -0.00002 -0.00014 0.00003 -0.00011 2.78493 R44 2.80952 0.00006 0.00016 0.00007 0.00023 2.80974 R45 2.99924 -0.00015 -0.00043 -0.00007 -0.00050 2.99874 R46 3.12480 0.00042 0.00064 0.00044 0.00108 3.12588 R47 3.10106 -0.00021 -0.00042 -0.00013 -0.00055 3.10051 R48 3.13894 0.00017 0.00094 0.00021 0.00115 3.14009 R49 3.02265 -0.00004 -0.00004 -0.00009 -0.00014 3.02251 A1 2.24227 -0.00000 -0.00004 0.00002 -0.00003 2.24224 A2 2.01932 -0.00000 0.00004 -0.00003 0.00001 2.01933 A3 2.02159 0.00000 0.00001 0.00002 0.00002 2.02161 A4 1.98847 0.00001 -0.00003 0.00002 -0.00001 1.98846 A5 2.19535 -0.00002 -0.00017 0.00002 -0.00016 2.19519 A6 2.09922 0.00001 0.00020 -0.00003 0.00017 2.09938 A7 1.90067 -0.00004 0.00034 -0.00012 0.00022 1.90089 A8 1.94007 0.00004 0.00054 -0.00013 0.00041 1.94048 A9 1.95116 -0.00001 -0.00025 0.00011 -0.00015 1.95101 A10 1.85505 -0.00002 -0.00086 0.00017 -0.00069 1.85436 A11 1.90791 0.00005 0.00025 -0.00016 0.00009 1.90800 A12 1.90629 -0.00001 -0.00004 0.00013 0.00009 1.90638 A13 2.02655 0.00000 0.00001 -0.00001 -0.00000 2.02655 A14 2.31443 -0.00001 -0.00004 0.00004 -0.00001 2.31442 A15 1.94216 0.00000 0.00002 -0.00002 0.00000 1.94216 A16 2.13300 0.00000 -0.00005 0.00002 -0.00003 2.13297 A17 2.07821 0.00001 0.00002 -0.00000 0.00002 2.07823 A18 2.07183 -0.00001 0.00002 -0.00001 0.00001 2.07185 A19 2.19860 -0.00003 -0.00006 0.00002 -0.00004 2.19856 A20 1.83603 -0.00001 -0.00002 0.00004 0.00002 1.83605 A21 2.24848 0.00003 0.00007 -0.00006 0.00001 2.24849 A22 1.98023 -0.00001 -0.00005 0.00014 0.00009 1.98032 A23 1.91748 -0.00000 -0.00037 0.00000 -0.00037 1.91711 A24 1.90527 0.00000 -0.00003 0.00008 0.00006 1.90533 A25 1.85018 0.00001 0.00036 -0.00014 0.00022 1.85040 A26 1.93419 -0.00001 -0.00029 -0.00002 -0.00032 1.93387 A27 1.87298 0.00001 0.00043 -0.00009 0.00034 1.87332 A28 1.77301 0.00001 0.00001 0.00007 0.00008 1.77308 A29 1.94562 -0.00000 -0.00003 -0.00004 -0.00007 1.94555 A30 1.96446 -0.00000 0.00009 -0.00004 0.00004 1.96451 A31 1.88359 0.00000 0.00008 0.00003 0.00011 1.88370 A32 1.94329 -0.00001 -0.00012 0.00002 -0.00011 1.94319 A33 1.94551 0.00000 -0.00002 -0.00003 -0.00004 1.94546 A34 1.75349 0.00001 -0.00019 0.00001 -0.00018 1.75331 A35 1.96591 -0.00003 -0.00061 0.00009 -0.00051 1.96540 A36 1.87996 0.00000 0.00017 -0.00018 -0.00000 1.87995 A37 2.01853 0.00002 0.00055 0.00010 0.00065 2.01918 A38 1.87095 -0.00000 -0.00031 -0.00004 -0.00035 1.87061 A39 1.95950 0.00000 0.00033 -0.00001 0.00031 1.95981 A40 1.99127 -0.00000 0.00052 -0.00006 0.00046 1.99173 A41 1.85179 -0.00001 -0.00054 0.00005 -0.00049 1.85129 A42 1.91334 0.00002 0.00041 -0.00018 0.00022 1.91357 A43 1.87422 0.00002 -0.00016 -0.00001 -0.00017 1.87404 A44 1.90400 -0.00001 -0.00035 0.00011 -0.00025 1.90376 A45 1.92825 -0.00001 0.00012 0.00011 0.00023 1.92848 A46 2.06567 0.00000 0.00021 0.00003 0.00023 2.06591 A47 2.08421 0.00000 0.00018 -0.00002 0.00015 2.08435 A48 2.08450 -0.00000 0.00017 0.00004 0.00020 2.08469 A49 2.06647 0.00000 0.00000 -0.00000 -0.00001 2.06647 A50 1.95426 0.00002 0.00007 -0.00001 0.00006 1.95431 A51 1.81268 0.00000 0.00004 -0.00001 0.00004 1.81272 A52 1.84535 -0.00002 -0.00002 -0.00003 -0.00006 1.84529 A53 2.20613 0.00001 0.00013 0.00016 0.00027 2.20640 A54 2.22674 0.00000 -0.00042 -0.00016 -0.00060 2.22614 A55 1.88795 0.00002 0.00004 0.00011 0.00015 1.88810 A56 1.84480 -0.00004 0.00053 -0.00002 0.00051 1.84531 A57 1.97099 0.00000 -0.00032 -0.00002 -0.00034 1.97065 A58 1.90820 0.00001 0.00020 -0.00024 -0.00004 1.90816 A59 1.93521 0.00000 0.00043 0.00021 0.00064 1.93585 A60 1.89820 -0.00001 -0.00002 -0.00008 -0.00009 1.89810 A61 1.92483 -0.00002 -0.00016 0.00006 -0.00010 1.92474 A62 2.10647 -0.00001 -0.00006 -0.00043 -0.00048 2.10599 A63 1.97765 -0.00003 -0.00030 -0.00010 -0.00040 1.97724 A64 2.17434 -0.00023 -0.00110 -0.00024 -0.00134 2.17300 A65 1.80683 0.00002 0.00008 0.00006 0.00014 1.80697 A66 2.01637 -0.00001 0.00016 -0.00009 0.00006 2.01644 A67 1.82017 0.00001 -0.00015 0.00005 -0.00010 1.82007 A68 2.08215 0.00002 0.00013 0.00012 0.00026 2.08241 A69 1.80408 -0.00005 -0.00008 -0.00023 -0.00031 1.80377 A70 1.90623 0.00001 -0.00019 0.00006 -0.00012 1.90611 A71 2.05442 -0.00004 -0.00025 0.00028 0.00004 2.05446 A72 1.78501 -0.00003 -0.00100 -0.00036 -0.00135 1.78366 A73 1.73187 0.00018 0.00180 0.00010 0.00190 1.73377 A74 2.07951 0.00006 0.00143 -0.00011 0.00132 2.08083 A75 1.98502 -0.00006 -0.00129 -0.00016 -0.00145 1.98357 A76 1.77607 -0.00010 -0.00065 0.00026 -0.00038 1.77569 A77 2.07552 -0.00003 -0.00039 -0.00005 -0.00043 2.07509 A78 1.82766 0.00002 0.00008 0.00021 0.00029 1.82796 A79 1.76688 0.00006 0.00050 -0.00004 0.00046 1.76734 A80 1.91889 0.00001 -0.00019 0.00001 -0.00018 1.91871 A81 2.04055 -0.00002 0.00011 -0.00020 -0.00009 2.04046 A82 1.80392 -0.00004 -0.00005 0.00012 0.00007 1.80399 D1 -0.00308 -0.00000 -0.00005 0.00011 0.00006 -0.00302 D2 3.14148 -0.00001 0.00010 -0.00017 -0.00007 3.14140 D3 -0.00009 -0.00000 0.00024 -0.00018 0.00006 -0.00003 D4 3.13854 0.00000 0.00008 0.00011 0.00019 3.13873 D5 0.01076 0.00001 0.00014 0.00013 0.00027 0.01102 D6 3.13376 0.00000 0.00026 0.00013 0.00039 3.13415 D7 -0.01360 -0.00001 -0.00025 -0.00014 -0.00039 -0.01399 D8 -3.05443 0.00000 0.00336 0.00016 0.00351 -3.05092 D9 -3.13773 -0.00001 -0.00036 -0.00014 -0.00050 -3.13823 D10 0.10462 0.00001 0.00324 0.00016 0.00340 0.10802 D11 3.06971 0.00005 0.00142 0.00066 0.00207 3.07178 D12 1.00235 0.00005 0.00126 0.00074 0.00199 1.00434 D13 -1.04706 0.00003 0.00097 0.00079 0.00177 -1.04530 D14 -1.17551 0.00002 0.00089 0.00072 0.00161 -1.17390 D15 3.04032 0.00002 0.00073 0.00080 0.00153 3.04185 D16 0.99091 -0.00000 0.00044 0.00085 0.00130 0.99221 D17 0.95975 0.00003 0.00105 0.00087 0.00191 0.96166 D18 -1.10761 0.00002 0.00089 0.00095 0.00183 -1.10578 D19 3.12616 0.00001 0.00060 0.00100 0.00161 3.12776 D20 -2.06326 0.00001 0.01296 -0.00077 0.01219 -2.05107 D21 2.12842 0.00000 0.01262 -0.00065 0.01197 2.14039 D22 0.07301 0.00001 0.01301 -0.00081 0.01220 0.08521 D23 3.12086 0.00000 0.00069 -0.00002 0.00067 3.12152 D24 -0.00225 0.00000 0.00077 -0.00029 0.00048 -0.00177 D25 -0.03240 0.00000 -0.00075 0.00060 -0.00015 -0.03255 D26 3.12768 0.00000 -0.00067 0.00033 -0.00034 3.12734 D27 -0.00106 -0.00001 -0.00062 0.00023 -0.00039 -0.00144 D28 3.12831 -0.00000 -0.00131 0.00048 -0.00083 3.12748 D29 -3.13344 -0.00000 0.00052 -0.00026 0.00026 -3.13318 D30 -0.00407 -0.00000 -0.00017 -0.00001 -0.00018 -0.00425 D31 -3.13422 -0.00000 0.00141 -0.00067 0.00074 -3.13348 D32 -0.00387 -0.00000 0.00002 -0.00007 -0.00004 -0.00391 D33 2.99222 -0.00001 0.00068 0.00003 0.00071 2.99293 D34 0.18282 0.00000 -0.00109 -0.00014 -0.00123 0.18159 D35 -0.16780 -0.00001 0.00059 0.00030 0.00090 -0.16690 D36 -2.97719 0.00000 -0.00117 0.00013 -0.00104 -2.97823 D37 0.00410 -0.00000 -0.00048 0.00015 -0.00034 0.00377 D38 -3.11966 -0.00000 -0.00040 -0.00011 -0.00052 -3.12017 D39 0.00219 0.00001 0.00013 -0.00001 0.00012 0.00231 D40 -3.12427 0.00000 0.00099 -0.00032 0.00067 -3.12360 D41 0.00993 0.00001 0.00024 0.00008 0.00032 0.01025 D42 3.04918 -0.00001 -0.00338 -0.00019 -0.00357 3.04561 D43 3.13882 0.00001 -0.00048 0.00034 -0.00014 3.13868 D44 -0.10511 -0.00001 -0.00410 0.00007 -0.00403 -0.10914 D45 -1.59315 0.00000 -0.00205 0.00029 -0.00175 -1.59490 D46 2.68778 -0.00000 -0.00212 0.00023 -0.00189 2.68588 D47 0.48680 -0.00000 -0.00215 0.00033 -0.00181 0.48498 D48 0.51265 -0.00000 -0.00230 0.00029 -0.00202 0.51063 D49 -1.48962 -0.00001 -0.00238 0.00023 -0.00215 -1.49177 D50 2.59259 -0.00001 -0.00240 0.00033 -0.00208 2.59051 D51 2.53942 0.00001 -0.00175 0.00010 -0.00165 2.53777 D52 0.53715 0.00001 -0.00182 0.00004 -0.00179 0.53537 D53 -1.66382 0.00001 -0.00185 0.00014 -0.00171 -1.66553 D54 2.01124 -0.00000 0.00399 -0.00039 0.00360 2.01484 D55 -0.13475 0.00001 0.00405 -0.00048 0.00357 -0.13118 D56 -2.20252 0.00001 0.00400 -0.00034 0.00366 -2.19886 D57 -0.66068 -0.00000 -0.00010 -0.00002 -0.00012 -0.66080 D58 -2.81871 -0.00002 -0.00034 -0.00019 -0.00053 -2.81924 D59 1.29414 -0.00000 -0.00047 -0.00011 -0.00058 1.29355 D60 1.38707 -0.00000 -0.00010 -0.00002 -0.00012 1.38695 D61 -0.77095 -0.00001 -0.00034 -0.00019 -0.00053 -0.77148 D62 -2.94129 0.00000 -0.00047 -0.00011 -0.00058 -2.94187 D63 -2.75564 -0.00000 -0.00015 -0.00002 -0.00017 -2.75581 D64 1.36952 -0.00002 -0.00039 -0.00019 -0.00057 1.36894 D65 -0.80083 -0.00000 -0.00052 -0.00011 -0.00063 -0.80145 D66 -1.25293 -0.00001 -0.00390 -0.00087 -0.00477 -1.25770 D67 3.09755 -0.00002 -0.00394 -0.00095 -0.00489 3.09267 D68 0.95844 -0.00001 -0.00383 -0.00097 -0.00480 0.95364 D69 2.66963 0.00002 0.00225 -0.00032 0.00193 2.67156 D70 0.60987 0.00000 0.00252 -0.00031 0.00221 0.61207 D71 -1.47252 0.00001 0.00247 -0.00037 0.00210 -1.47042 D72 -1.49243 -0.00000 0.00166 -0.00015 0.00151 -1.49092 D73 2.73099 -0.00002 0.00193 -0.00014 0.00179 2.73278 D74 0.64860 -0.00001 0.00188 -0.00019 0.00169 0.65029 D75 0.70788 0.00001 0.00224 -0.00013 0.00212 0.71000 D76 -1.35188 -0.00001 0.00251 -0.00011 0.00240 -1.34949 D77 2.84891 0.00000 0.00246 -0.00017 0.00229 2.85121 D78 3.13682 0.00000 -0.00526 0.00019 -0.00507 3.13175 D79 1.13404 -0.00000 -0.00496 0.00004 -0.00491 1.12913 D80 -1.02047 -0.00002 -0.00525 0.00002 -0.00522 -1.02569 D81 -2.48118 0.00001 0.00163 -0.00040 0.00122 -2.47995 D82 0.78290 0.00002 0.00597 -0.00006 0.00592 0.78882 D83 -0.43429 0.00000 0.00115 -0.00039 0.00076 -0.43353 D84 2.82978 0.00002 0.00550 -0.00004 0.00546 2.83524 D85 1.65588 -0.00000 0.00100 -0.00020 0.00080 1.65668 D86 -1.36322 0.00002 0.00534 0.00015 0.00549 -1.35773 D87 -0.30339 -0.00000 -0.00416 0.00050 -0.00366 -0.30705 D88 -2.43936 -0.00000 -0.00439 0.00055 -0.00383 -2.44319 D89 1.76919 0.00000 -0.00393 0.00037 -0.00356 1.76563 D90 0.56882 0.00000 -0.00530 -0.00075 -0.00605 0.56277 D91 2.87740 0.00004 -0.00494 -0.00060 -0.00554 2.87187 D92 -1.31361 0.00005 -0.00519 -0.00054 -0.00572 -1.31933 D93 -2.73201 -0.00000 0.00227 -0.00008 0.00219 -2.72982 D94 1.28164 -0.00002 0.00187 -0.00010 0.00177 1.28341 D95 -0.83754 -0.00001 0.00210 -0.00007 0.00203 -0.83551 D96 -0.57566 -0.00005 -0.02038 -0.00244 -0.02282 -0.59848 D97 -2.89051 -0.00008 -0.02124 -0.00218 -0.02343 -2.91393 D98 1.57263 -0.00001 -0.02083 -0.00241 -0.02323 1.54940 D99 1.31659 0.00001 0.00001 -0.00019 -0.00018 1.31641 D100 -0.83421 -0.00000 0.00045 -0.00034 0.00011 -0.83411 D101 -2.70520 0.00001 0.00032 -0.00052 -0.00020 -2.70540 D102 2.28467 0.00001 -0.00399 0.00074 -0.00325 2.28141 D103 -0.01520 0.00005 -0.00384 0.00077 -0.00308 -0.01828 D104 -2.21314 0.00016 -0.00254 0.00083 -0.00171 -2.21484 D105 -3.10896 -0.00000 -0.00143 0.00036 -0.00107 -3.11002 D106 1.28977 -0.00001 -0.00143 0.00036 -0.00108 1.28869 D107 -0.94406 -0.00000 -0.00143 0.00032 -0.00112 -0.94517 D108 1.28477 -0.00002 -0.00030 0.00043 0.00013 1.28490 D109 -0.96396 -0.00000 0.00024 0.00034 0.00058 -0.96338 D110 3.12835 0.00004 0.00025 0.00050 0.00074 3.12909 D111 3.07075 -0.00006 -0.00530 -0.00062 -0.00592 3.06483 D112 -1.01546 -0.00002 -0.00508 -0.00029 -0.00538 -1.02084 D113 1.24334 -0.00005 -0.00458 -0.00034 -0.00491 1.23842 D114 -2.66204 0.00001 0.00517 -0.00036 0.00481 -2.65723 D115 -0.37871 -0.00000 0.00515 -0.00059 0.00456 -0.37415 D116 1.73160 -0.00003 0.00494 -0.00061 0.00433 1.73592 Item Value Threshold Converged? Maximum Force 0.000423 0.002500 YES RMS Force 0.000047 0.001667 YES Maximum Displacement 0.053250 0.010000 NO RMS Displacement 0.008067 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.361977 0.000000 3 C 6.978510 4.513471 0.000000 4 C 2.669981 2.121356 5.990047 0.000000 5 C 2.306652 3.517757 7.229185 1.410626 0.000000 6 C 2.225086 2.204113 5.213175 1.398153 2.383450 7 C 6.481993 4.105491 1.523035 5.625205 6.915212 8 C 5.937543 4.708097 2.564929 5.750523 6.880637 9 C 4.402277 3.774574 3.220652 4.395827 5.427283 10 C 4.427175 2.545258 3.384178 3.640551 4.888276 11 N 3.538898 4.285547 8.221930 2.419944 1.353240 12 N 1.337742 4.436266 7.647548 2.377731 1.347656 13 N 1.338768 3.525028 5.786596 2.444456 2.814943 14 N 4.031166 1.311739 5.632807 1.382285 2.557454 15 N 3.565618 1.385693 4.133948 2.206309 3.523342 16 O 6.466570 5.412673 3.757558 6.444340 7.555178 17 O 3.993129 4.637408 4.549290 4.758453 5.537109 18 O 11.635853 9.561202 7.573634 10.349381 11.023365 19 O 10.461354 8.737450 5.907760 9.554837 10.317210 20 O 7.864053 3.827003 3.696590 5.701921 6.971029 21 O 11.399337 8.202790 5.243719 9.792114 10.927781 22 O 12.429348 9.921926 6.968562 11.115858 12.032807 23 O 6.690722 3.901198 3.046527 5.065278 6.112949 24 O 9.483275 7.055259 3.487699 8.355655 9.414499 25 O 5.686089 2.772317 2.425975 4.457278 5.815535 26 O 7.721202 4.498501 1.450683 6.254511 7.555199 27 O 10.189547 7.526074 5.322410 8.678313 9.591766 28 O 9.182399 5.792328 3.707155 7.393598 8.550933 29 P 11.229840 8.964777 6.378896 9.972166 10.799982 30 P 7.594562 4.184703 2.640215 5.814487 7.026294 31 P 9.941551 7.020028 4.145405 8.447882 9.529010 32 H 1.087519 5.396133 7.635131 3.757235 3.270022 33 H 5.421043 1.080129 4.190189 3.177057 4.551804 34 H 7.810639 5.601127 1.093310 7.016808 8.217091 35 H 6.299259 4.244513 1.092451 5.426135 6.560870 36 H 7.422284 4.803611 2.148960 6.484802 7.815275 37 H 6.420083 5.539159 2.663142 6.449859 7.496229 38 H 4.249374 3.728328 2.983626 4.189832 5.150721 39 H 4.670280 3.085551 4.238298 4.064982 5.243790 40 H 3.833137 5.263730 9.056402 3.315010 2.036474 41 H 4.346727 4.095397 8.137654 2.626273 2.046947 42 H 7.422125 6.153717 3.891739 7.326999 8.474000 43 H 3.019346 4.356971 5.076543 4.073892 4.694990 44 H 11.023220 9.236296 7.506317 9.844238 10.424977 45 H 9.960447 8.177106 5.027870 9.092989 9.935384 46 H 7.828166 3.807117 4.466738 5.503022 6.676662 47 H 12.063043 9.039208 5.987546 10.536767 11.619818 6 7 8 9 10 6 C 0.000000 7 C 4.669331 0.000000 8 C 4.537510 1.544609 0.000000 9 C 3.105529 2.388203 1.537372 0.000000 10 C 2.551952 2.345076 2.370531 1.546819 0.000000 11 N 3.648175 8.006649 8.112526 6.700068 6.055522 12 N 2.682002 7.266772 6.942014 5.414198 5.192147 13 N 1.345579 5.182112 4.637335 3.106453 3.120222 14 N 2.295258 5.353054 5.844468 4.728784 3.662700 15 N 1.379122 3.495571 3.682206 2.528298 1.465358 16 O 5.176516 2.447779 1.415891 2.389215 2.908568 17 O 3.362799 3.646328 2.437202 1.390320 2.488018 18 O 10.426516 9.060159 9.886081 9.972333 10.140450 19 O 9.309427 7.417530 8.017551 8.262122 8.719718 20 O 5.751822 4.210811 5.632793 5.661258 4.785733 21 O 9.587020 6.551421 7.761040 8.397349 8.290698 22 O 10.958280 8.457338 9.380078 9.862057 10.054326 23 O 4.984088 4.083748 5.045376 4.798112 4.548982 24 O 7.921949 4.988961 5.851656 6.415924 6.697922 25 O 3.645793 1.440832 2.385412 2.369455 1.417062 26 O 5.751932 2.420004 3.817528 4.354560 4.062019 27 O 8.652100 6.772234 7.792689 8.004366 8.000372 28 O 7.290048 4.915267 6.229723 6.555288 6.216332 29 P 9.874130 7.890904 8.742861 9.023065 9.236723 30 P 5.648446 3.652263 4.945688 5.061467 4.616776 31 P 8.229098 5.571757 6.686584 7.146043 7.126957 32 H 3.212856 7.115592 6.367349 4.870248 5.145490 33 H 3.227695 3.831466 4.753374 4.144707 2.813457 34 H 6.175804 2.172161 2.889067 3.857863 4.281483 35 H 4.689310 2.179001 2.803782 2.994042 3.345829 36 H 5.562403 1.096334 2.188740 3.299983 3.098093 37 H 5.236212 2.213069 1.099489 2.191441 3.342098 38 H 3.037080 2.700433 2.148231 1.103928 2.149402 39 H 2.981580 2.951689 2.802861 2.176362 1.096962 40 H 4.418292 8.871589 8.884774 7.429118 6.907620 41 H 3.999061 8.003944 8.299475 6.978226 6.191233 42 H 6.091000 2.704578 1.949734 3.237745 3.729668 43 H 2.700579 4.275823 3.266076 1.910344 2.670928 44 H 9.951126 8.965986 9.697801 9.652555 9.866288 45 H 8.736830 6.534505 7.119068 7.459971 7.955549 46 H 5.785450 4.991863 6.333288 6.167253 5.238960 47 H 10.336329 7.355674 8.480796 9.117707 9.111349 11 12 13 14 15 11 N 0.000000 12 N 2.323672 0.000000 13 N 4.167182 2.410434 0.000000 14 N 3.070544 3.718376 3.589844 0.000000 15 N 4.625886 4.039137 2.457564 2.261725 0.000000 16 O 8.814607 7.545506 5.164470 6.570873 4.351666 17 O 6.880298 5.207596 2.815279 5.402572 3.262553 18 O 11.293020 11.647079 11.095137 9.820861 9.915216 19 O 10.871624 10.742072 9.787300 9.216700 8.764048 20 O 7.444107 7.953859 6.922242 4.600215 4.626290 21 O 11.463420 11.675141 10.433375 8.974693 8.555775 22 O 12.497728 12.653924 11.641526 10.492582 10.177921 23 O 6.710686 6.849003 5.882793 4.453622 4.240202 24 O 10.143802 9.925362 8.527922 7.859715 7.046196 25 O 6.844054 6.318994 4.418213 4.063948 2.322824 26 O 8.376543 8.196996 6.578761 5.585255 4.558472 27 O 10.002230 10.306175 9.447588 8.003606 7.910507 28 O 9.067554 9.374693 8.248776 6.522444 6.270776 29 P 11.232611 11.397004 10.532077 9.425618 9.216009 30 P 7.644570 7.826492 6.629428 4.996558 4.609113 31 P 10.100535 10.218799 9.024905 7.741693 7.297518 32 H 4.380278 2.057670 2.060021 5.117722 4.485373 33 H 5.201345 5.513256 4.507654 2.131651 2.143936 34 H 9.234927 8.553471 6.619853 6.713395 5.150435 35 H 7.546541 6.929127 5.205169 5.204901 3.813563 36 H 8.878545 8.207376 6.102056 6.099991 4.317922 37 H 8.734636 7.464448 5.195870 6.612403 4.513734 38 H 6.375679 5.161229 3.084599 4.544463 2.621172 39 H 6.408997 5.478744 3.398404 4.135089 2.097940 40 H 1.009118 2.503247 4.709311 4.067976 5.508301 41 H 1.008719 3.232512 4.768347 2.792031 4.727696 42 H 9.716622 8.495421 6.118385 7.362889 5.188192 43 H 6.047570 4.261812 1.903596 4.910416 2.985151 44 H 10.673610 11.000063 10.565798 9.408163 9.554498 45 H 10.587385 10.335192 9.196851 8.766683 8.120228 46 H 6.986607 7.754895 7.017539 4.316190 4.808545 47 H 12.136813 12.333662 11.135055 9.764948 9.362026 16 17 18 19 20 16 O 0.000000 17 O 2.696609 0.000000 18 O 11.231365 11.126452 0.000000 19 O 9.347790 9.341328 2.503853 0.000000 20 O 6.545537 6.999673 7.184276 6.733013 0.000000 21 O 8.803315 9.738626 4.576379 4.163697 4.807364 22 O 10.584678 11.091020 2.597959 2.658233 6.991008 23 O 6.331546 6.069209 5.744998 4.909648 2.633802 24 O 7.062704 7.654945 4.556104 2.852798 4.705962 25 O 3.069212 3.607722 9.378831 8.020479 3.673431 26 O 4.842671 5.735134 7.069536 5.791773 2.482157 27 O 9.071095 9.277679 2.561156 2.551735 4.780221 28 O 7.344198 7.931193 5.090570 4.578805 2.488720 29 P 10.038769 10.218191 1.589378 1.598255 6.394040 30 P 6.083317 6.433860 6.117824 5.300283 1.602637 31 P 7.865687 8.468302 4.067712 3.243942 4.048542 32 H 6.810121 4.186732 12.293090 11.005545 8.834886 33 H 5.432038 5.183668 9.288174 8.537722 2.945017 34 H 3.976658 5.060722 7.510465 5.624674 4.502236 35 H 4.172391 4.286456 7.133138 5.457631 3.889546 36 H 2.545012 4.414966 9.563924 7.944634 4.449233 37 H 2.086398 2.877402 9.557350 7.507613 6.158191 38 H 3.321065 2.077471 9.067363 7.376231 5.408436 39 H 2.784820 2.630226 11.200927 9.771891 5.504904 40 H 9.589266 7.494568 11.801113 11.418798 8.379929 41 H 9.047816 7.335899 10.877631 10.635801 6.919408 42 H 0.969570 3.604521 11.340001 9.393576 6.809687 43 H 3.614307 0.986374 11.237491 9.578813 7.148805 44 H 11.077770 10.746396 0.972882 2.519411 7.219161 45 H 8.425631 8.553072 3.342660 0.987813 6.220612 46 H 7.280953 7.459244 7.088655 6.921129 0.972715 47 H 9.554869 10.430589 4.099194 3.832484 5.721060 21 22 23 24 25 21 O 0.000000 22 O 2.853316 0.000000 23 O 4.848511 6.087810 0.000000 24 O 2.648103 3.530023 3.538794 0.000000 25 O 7.075479 9.057705 3.877519 5.734809 0.000000 26 O 4.276594 6.381689 2.640720 3.211757 2.808168 27 O 2.556855 2.557826 3.697228 2.562446 7.072544 28 O 2.463843 4.524377 2.626345 2.630890 5.064100 29 P 3.260668 1.481161 5.067838 3.112404 8.372259 30 P 4.024936 5.901661 1.473721 3.252783 3.552947 31 P 1.587617 3.089325 3.417342 1.486853 6.044012 32 H 12.174229 13.093357 7.534640 10.124187 6.460372 33 H 7.518044 9.453904 3.665432 6.646689 2.494728 34 H 5.015918 6.620705 3.788662 3.118776 3.379343 35 H 5.514456 6.877031 2.479331 3.463763 2.734455 36 H 6.560906 8.696211 4.824207 5.310851 2.054066 37 H 7.617538 8.989400 5.229701 5.490561 3.306580 38 H 7.906479 9.134737 4.072533 5.785740 2.732564 39 H 9.141556 11.032383 5.585280 7.650641 2.073606 40 H 12.262582 13.144373 7.492970 10.877383 7.757801 41 H 11.008934 12.096789 6.386587 9.894722 6.792817 42 H 8.641225 10.475239 6.719967 6.997307 3.599555 43 H 10.148614 11.419744 6.118325 8.071925 3.966647 44 H 5.190835 3.419376 5.504518 4.750687 9.224497 45 H 3.827495 2.979745 4.429839 2.016662 7.229014 46 H 5.233597 7.203348 2.741038 5.228072 4.300880 47 H 0.988702 2.018015 5.510282 2.973651 7.940175 26 27 28 29 30 26 O 0.000000 27 O 4.609184 0.000000 28 O 2.520364 2.542247 0.000000 29 P 5.891498 1.654146 4.069030 0.000000 30 P 1.586864 3.696963 1.661663 5.196957 0.000000 31 P 3.342172 1.640720 1.599443 2.752110 2.886234 32 H 8.504614 10.941114 10.035115 11.885094 8.466562 33 H 3.884082 7.098146 5.124443 8.612792 3.586615 34 H 2.046291 5.348038 3.993874 6.183245 3.330766 35 H 2.084846 5.071387 3.833504 6.080408 2.644559 36 H 2.658475 7.180333 5.146493 8.301929 4.093199 37 H 4.074227 7.610987 6.336170 8.375862 5.219855 38 H 4.125759 7.240260 6.056585 8.199042 4.595635 39 H 4.869241 9.009723 7.101415 10.267681 5.529722 40 H 9.266071 10.676150 9.901737 11.831733 8.511042 41 H 8.117708 9.565537 8.601969 10.858681 7.255772 42 H 4.922150 9.152075 7.414212 10.057031 6.315216 43 H 6.166243 9.477542 8.206501 10.449454 6.648291 44 H 7.119736 2.881687 5.315304 2.162523 6.106067 45 H 5.002227 2.601794 4.112251 2.139007 4.715273 46 H 3.346500 4.857176 2.894212 6.503152 2.151205 47 H 5.141382 2.606433 3.304250 2.788516 4.856906 31 32 33 34 35 31 P 0.000000 32 H 10.694106 0.000000 33 H 6.472701 6.438533 0.000000 34 H 4.050770 8.379950 5.272707 0.000000 35 H 4.184935 6.940812 4.134456 1.781981 0.000000 36 H 5.818372 8.052449 4.353732 2.479207 3.072315 37 H 6.526646 6.743906 5.607285 2.620092 2.786756 38 H 6.541586 4.748134 4.157999 3.637681 2.400115 39 H 8.065173 5.317387 3.322386 5.055633 4.351704 40 H 10.866717 4.483457 6.196252 10.040831 8.323348 41 H 9.709156 5.265363 4.870833 9.176311 7.505421 42 H 7.838120 7.756033 6.046904 3.881099 4.482504 43 H 8.808128 3.213545 5.078528 5.700419 4.663198 44 H 4.414266 11.649094 9.067615 7.514101 6.937878 45 H 2.774969 10.500835 7.957739 4.674272 4.639277 46 H 4.442223 8.838429 3.012516 5.311075 4.478086 47 H 2.123050 12.804899 8.401926 5.668236 6.177958 36 37 38 39 40 36 H 0.000000 37 H 2.797814 0.000000 38 H 3.760526 2.413318 0.000000 39 H 3.416287 3.859312 3.048326 0.000000 40 H 9.775259 9.451564 7.065005 7.252501 0.000000 41 H 8.830810 8.950059 6.631047 6.591634 1.742583 42 H 2.466783 2.302667 4.055295 3.625628 10.507831 43 H 5.122021 3.722564 2.291401 2.840011 6.607233 44 H 9.568762 9.366877 8.691842 10.946469 11.126228 45 H 7.035375 6.589161 6.626055 8.985425 11.182719 46 H 5.325728 6.869224 5.834210 5.969512 7.900422 47 H 7.397925 8.241625 8.566134 9.992708 12.897046 41 42 43 44 45 41 H 0.000000 42 H 9.909371 0.000000 43 H 6.579636 4.548585 0.000000 44 H 10.298782 11.258643 10.790188 0.000000 45 H 10.386888 8.438709 8.856403 3.376818 0.000000 46 H 6.367867 7.621748 7.489053 7.068107 6.525929 47 H 11.690339 9.373462 10.838058 4.828612 3.660556 46 47 46 H 0.000000 47 H 6.085634 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.670800 -1.474155 -1.734695 2 6 0 2.994738 -0.654158 1.610920 3 6 0 -0.140650 2.059179 -0.171936 4 6 0 4.283017 -1.923042 0.501676 5 6 0 5.074635 -2.945792 -0.061519 6 6 0 4.281811 -0.701075 -0.177755 7 6 0 1.158892 2.746713 0.225712 8 6 0 2.031948 3.156688 -0.980733 9 6 0 2.923844 1.916281 -1.152271 10 6 0 3.165500 1.537383 0.327826 11 7 0 5.183579 -4.169170 0.506579 12 7 0 5.763371 -2.693387 -1.192055 13 7 0 4.962511 -0.422670 -1.304573 14 7 0 3.469118 -1.877094 1.617996 15 7 0 3.435710 0.113621 0.544992 16 8 0 2.868448 4.254786 -0.665777 17 8 0 4.065363 2.178219 -1.901480 18 8 0 -5.883392 -2.760395 -1.245505 19 8 0 -4.749842 -0.867193 -2.428776 20 8 0 -0.593875 -0.078661 2.809508 21 8 0 -5.045418 0.942912 1.309207 22 8 0 -6.660597 -0.353093 -0.653694 23 8 0 -0.674421 -0.901445 0.308817 24 8 0 -3.421765 1.045126 -0.780230 25 8 0 1.965478 1.849778 1.013699 26 8 0 -0.834352 1.634096 1.029132 27 8 0 -4.353150 -1.184811 0.071845 28 8 0 -2.749486 0.090033 1.577188 29 15 0 -5.537171 -1.217741 -1.082802 30 15 0 -1.110689 0.095581 1.302528 31 15 0 -3.857891 0.332986 0.449965 32 1 0 6.244309 -1.318544 -2.645502 33 1 0 2.308071 -0.239031 2.333994 34 1 0 -0.813273 2.751996 -0.684683 35 1 0 0.038736 1.192064 -0.811766 36 1 0 0.928938 3.615846 0.853150 37 1 0 1.437477 3.350137 -1.885198 38 1 0 2.305627 1.116936 -1.596693 39 1 0 4.000591 2.125828 0.727425 40 1 0 5.656661 -4.896604 -0.008547 41 1 0 4.569378 -4.419038 1.266735 42 1 0 2.314701 5.048003 -0.600674 43 1 0 4.561530 1.326567 -1.939444 44 1 0 -5.208580 -3.249064 -1.747831 45 1 0 -4.176385 -0.077536 -2.275926 46 1 0 -0.513944 -1.019646 3.042600 47 1 0 -5.898731 0.767671 0.841576 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2009908 0.0586920 0.0525912 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4071.2685327413 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67203084 A.U. after 10 cycles Convg = 0.4236D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000235453 RMS 0.000036497 Step number 77 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+01 RLast= 5.33D-02 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00130 0.00146 0.00247 0.00392 0.00466 Eigenvalues --- 0.00548 0.00721 0.00746 0.00878 0.01066 Eigenvalues --- 0.01402 0.01930 0.01961 0.02123 0.02161 Eigenvalues --- 0.02212 0.02255 0.02387 0.02544 0.02786 Eigenvalues --- 0.02867 0.03038 0.03348 0.03453 0.03925 Eigenvalues --- 0.04281 0.04520 0.04761 0.05101 0.05316 Eigenvalues --- 0.05427 0.05503 0.05649 0.05839 0.06078 Eigenvalues --- 0.06169 0.06537 0.06718 0.07015 0.07564 Eigenvalues --- 0.07811 0.09549 0.10399 0.12100 0.12939 Eigenvalues --- 0.13650 0.13702 0.13903 0.14864 0.15087 Eigenvalues --- 0.15366 0.15423 0.15788 0.15953 0.15991 Eigenvalues --- 0.16001 0.16013 0.16167 0.16209 0.16307 Eigenvalues --- 0.16558 0.16767 0.17216 0.17337 0.17928 Eigenvalues --- 0.18760 0.19131 0.20073 0.20859 0.21260 Eigenvalues --- 0.21455 0.22997 0.23364 0.23713 0.23947 Eigenvalues --- 0.24219 0.24683 0.24991 0.25049 0.25469 Eigenvalues --- 0.25905 0.26391 0.26974 0.28191 0.28949 Eigenvalues --- 0.29518 0.32266 0.33757 0.33951 0.34085 Eigenvalues --- 0.34264 0.34357 0.34521 0.35926 0.37105 Eigenvalues --- 0.39011 0.39966 0.40316 0.41159 0.43307 Eigenvalues --- 0.43847 0.44048 0.44338 0.45760 0.47824 Eigenvalues --- 0.49827 0.50613 0.51109 0.51190 0.51635 Eigenvalues --- 0.52791 0.53542 0.54642 0.55377 0.56757 Eigenvalues --- 0.60631 0.61330 0.62242 0.63783 0.64614 Eigenvalues --- 0.68749 0.76009 0.77028 0.77685 0.78571 Eigenvalues --- 0.79311 0.90411 0.95598 0.97514 0.98058 Eigenvalues --- 0.98912 0.99685 0.99800 1.00893 1.02570 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.439 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.85806 -1.38441 -0.49249 1.39623 0.61775 DIIS coeff's: -0.45074 -0.36579 -0.42702 0.17160 0.24828 DIIS coeff's: -0.15502 -0.03786 -0.10070 0.25226 -0.14314 DIIS coeff's: 0.03526 -0.02227 Cosine: 0.545 > 0.500 Length: 1.670 GDIIS step was calculated using 17 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00964363 RMS(Int)= 0.00000984 Iteration 2 RMS(Cart)= 0.00003999 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000546 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52797 0.00000 0.00004 -0.00001 0.00003 2.52799 R2 2.52990 0.00000 0.00001 0.00001 0.00002 2.52993 R3 2.05511 0.00000 0.00000 -0.00000 -0.00000 2.05511 R4 2.47883 0.00000 0.00004 -0.00001 0.00003 2.47886 R5 2.61858 -0.00001 0.00005 -0.00004 0.00002 2.61860 R6 2.04115 -0.00002 0.00002 -0.00003 -0.00000 2.04114 R7 2.87812 0.00003 -0.00021 0.00009 -0.00011 2.87800 R8 2.74139 0.00005 0.00023 0.00004 0.00027 2.74167 R9 2.06606 -0.00000 0.00007 -0.00004 0.00003 2.06608 R10 2.06443 0.00001 -0.00011 0.00008 -0.00002 2.06441 R11 2.66570 -0.00001 0.00001 -0.00000 0.00000 2.66570 R12 2.64213 -0.00001 -0.00001 -0.00002 -0.00003 2.64209 R13 2.61214 0.00000 0.00001 -0.00001 -0.00001 2.61213 R14 2.55725 0.00002 0.00001 -0.00001 0.00000 2.55725 R15 2.54670 0.00001 -0.00003 0.00003 0.00001 2.54671 R16 2.54278 0.00000 -0.00002 0.00003 0.00000 2.54278 R17 2.60616 0.00000 -0.00001 -0.00001 -0.00002 2.60614 R18 2.91889 -0.00002 -0.00004 -0.00009 -0.00012 2.91877 R19 2.72278 0.00006 0.00009 0.00004 0.00013 2.72291 R20 2.07177 -0.00001 0.00000 -0.00003 -0.00003 2.07174 R21 2.90521 -0.00003 -0.00008 -0.00003 -0.00010 2.90511 R22 2.67565 0.00000 -0.00001 -0.00002 -0.00002 2.67562 R23 2.07773 -0.00000 -0.00003 0.00001 -0.00001 2.07772 R24 2.92307 0.00000 0.00021 0.00001 0.00021 2.92328 R25 2.62732 0.00002 0.00005 0.00000 0.00005 2.62738 R26 2.08612 -0.00000 0.00005 -0.00004 0.00001 2.08613 R27 2.76912 -0.00001 0.00008 0.00003 0.00011 2.76923 R28 2.67786 0.00002 -0.00014 -0.00008 -0.00023 2.67763 R29 2.07296 0.00000 0.00001 0.00000 0.00001 2.07297 R30 1.90696 0.00001 0.00002 -0.00002 -0.00000 1.90695 R31 1.90620 0.00000 0.00002 -0.00002 -0.00000 1.90620 R32 1.83222 0.00000 0.00001 -0.00001 -0.00000 1.83222 R33 1.86398 0.00000 -0.00005 -0.00000 -0.00005 1.86393 R34 3.00349 -0.00009 -0.00017 -0.00004 -0.00021 3.00328 R35 1.83848 0.00000 0.00001 -0.00001 -0.00001 1.83847 R36 3.02026 -0.00005 -0.00021 -0.00004 -0.00026 3.02001 R37 1.86670 -0.00002 -0.00003 -0.00001 -0.00004 1.86666 R38 3.02854 -0.00006 -0.00019 -0.00004 -0.00023 3.02831 R39 1.83816 0.00005 0.00003 -0.00001 0.00001 1.83818 R40 3.00016 0.00004 0.00002 0.00005 0.00007 3.00023 R41 1.86838 -0.00006 -0.00005 -0.00006 -0.00011 1.86827 R42 2.79899 -0.00003 -0.00004 -0.00003 -0.00007 2.79892 R43 2.78493 -0.00000 0.00001 -0.00001 -0.00000 2.78493 R44 2.80974 0.00002 0.00011 0.00000 0.00011 2.80986 R45 2.99874 0.00003 -0.00002 -0.00003 -0.00005 2.99869 R46 3.12588 0.00024 0.00063 0.00010 0.00073 3.12661 R47 3.10051 -0.00011 -0.00052 -0.00009 -0.00060 3.09991 R48 3.14009 0.00006 0.00027 0.00004 0.00030 3.14039 R49 3.02251 0.00001 -0.00001 -0.00004 -0.00005 3.02246 A1 2.24224 -0.00000 -0.00000 -0.00004 -0.00005 2.24220 A2 2.01933 0.00000 -0.00003 0.00002 -0.00001 2.01932 A3 2.02161 0.00000 0.00003 0.00002 0.00005 2.02166 A4 1.98846 -0.00000 -0.00004 -0.00002 -0.00006 1.98840 A5 2.19519 0.00001 -0.00006 0.00000 -0.00005 2.19514 A6 2.09938 -0.00001 0.00011 0.00001 0.00012 2.09950 A7 1.90089 0.00011 -0.00087 0.00004 -0.00084 1.90005 A8 1.94048 -0.00005 0.00015 0.00003 0.00018 1.94066 A9 1.95101 0.00001 0.00005 0.00010 0.00015 1.95116 A10 1.85436 -0.00006 0.00055 -0.00022 0.00033 1.85469 A11 1.90800 -0.00002 0.00003 0.00005 0.00008 1.90807 A12 1.90638 0.00001 0.00012 -0.00002 0.00011 1.90649 A13 2.02655 -0.00000 -0.00004 -0.00002 -0.00006 2.02649 A14 2.31442 0.00001 0.00005 0.00005 0.00009 2.31451 A15 1.94216 -0.00001 -0.00001 -0.00002 -0.00003 1.94213 A16 2.13297 -0.00000 0.00000 -0.00002 -0.00001 2.13296 A17 2.07823 0.00000 -0.00002 0.00002 -0.00000 2.07823 A18 2.07185 -0.00000 0.00002 -0.00000 0.00001 2.07186 A19 2.19856 0.00001 0.00010 0.00001 0.00010 2.19867 A20 1.83605 0.00000 0.00002 0.00001 0.00003 1.83608 A21 2.24849 -0.00001 -0.00012 -0.00002 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0.00010 1.90826 A59 1.93585 0.00005 0.00006 0.00037 0.00043 1.93629 A60 1.89810 -0.00000 -0.00007 0.00014 0.00007 1.89817 A61 1.92474 -0.00002 0.00018 -0.00001 0.00012 1.92485 A62 2.10599 0.00009 -0.00005 0.00028 0.00023 2.10622 A63 1.97724 0.00003 0.00005 -0.00001 0.00004 1.97729 A64 2.17300 0.00004 -0.00007 -0.00018 -0.00024 2.17276 A65 1.80697 -0.00001 0.00013 -0.00006 0.00007 1.80703 A66 2.01644 0.00001 0.00001 0.00005 0.00006 2.01650 A67 1.82007 -0.00001 0.00002 -0.00005 -0.00003 1.82005 A68 2.08241 0.00001 0.00008 0.00013 0.00020 2.08261 A69 1.80377 0.00002 -0.00025 0.00014 -0.00012 1.80365 A70 1.90611 -0.00003 -0.00002 -0.00021 -0.00023 1.90588 A71 2.05446 0.00010 0.00021 0.00009 0.00030 2.05476 A72 1.78366 0.00009 -0.00016 -0.00020 -0.00035 1.78330 A73 1.73377 -0.00023 -0.00036 -0.00007 -0.00043 1.73334 A74 2.08083 -0.00011 -0.00016 -0.00009 -0.00025 2.08058 A75 1.98357 0.00004 -0.00011 0.00006 -0.00005 1.98352 A76 1.77569 0.00008 0.00059 0.00021 0.00079 1.77648 A77 2.07509 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-0.00391 0.00000 0.00008 -0.00008 -0.00000 -0.00391 D33 2.99293 -0.00001 0.00003 0.00004 0.00007 2.99299 D34 0.18159 0.00001 -0.00029 0.00025 -0.00005 0.18155 D35 -0.16690 -0.00001 0.00022 -0.00028 -0.00006 -0.16696 D36 -2.97823 0.00001 -0.00010 -0.00007 -0.00017 -2.97840 D37 0.00377 0.00000 0.00004 -0.00012 -0.00008 0.00369 D38 -3.12017 0.00000 -0.00015 0.00019 0.00004 -3.12013 D39 0.00231 -0.00001 -0.00012 -0.00025 -0.00036 0.00194 D40 -3.12360 -0.00000 -0.00010 -0.00012 -0.00022 -3.12382 D41 0.01025 0.00000 0.00011 -0.00009 0.00002 0.01027 D42 3.04561 0.00001 -0.00060 0.00012 -0.00048 3.04513 D43 3.13868 0.00000 0.00009 -0.00019 -0.00010 3.13858 D44 -0.10914 0.00001 -0.00062 0.00002 -0.00060 -0.10974 D45 -1.59490 -0.00003 0.00082 0.00008 0.00089 -1.59401 D46 2.68588 -0.00002 0.00078 0.00015 0.00093 2.68682 D47 0.48498 -0.00002 0.00085 0.00012 0.00097 0.48595 D48 0.51063 0.00000 0.00093 0.00034 0.00127 0.51190 D49 -1.49177 0.00001 0.00090 0.00041 0.00131 -1.49047 D50 2.59051 0.00001 0.00096 0.00038 0.00134 2.59185 D51 2.53777 -0.00000 0.00073 0.00023 0.00095 2.53872 D52 0.53537 0.00001 0.00070 0.00030 0.00099 0.53636 D53 -1.66553 0.00001 0.00076 0.00027 0.00102 -1.66451 D54 2.01484 0.00000 -0.00193 -0.00033 -0.00227 2.01257 D55 -0.13118 0.00000 -0.00223 -0.00054 -0.00277 -0.13395 D56 -2.19886 0.00001 -0.00208 -0.00047 -0.00256 -2.20142 D57 -0.66080 -0.00001 0.00058 -0.00003 0.00055 -0.66025 D58 -2.81924 0.00001 0.00051 0.00012 0.00063 -2.81860 D59 1.29355 0.00000 0.00076 0.00003 0.00079 1.29434 D60 1.38695 -0.00001 0.00053 -0.00014 0.00039 1.38735 D61 -0.77148 0.00001 0.00047 0.00001 0.00048 -0.77100 D62 -2.94187 0.00000 0.00072 -0.00008 0.00063 -2.94124 D63 -2.75581 -0.00001 0.00061 -0.00012 0.00049 -2.75532 D64 1.36894 0.00000 0.00054 0.00003 0.00057 1.36951 D65 -0.80145 -0.00000 0.00079 -0.00006 0.00073 -0.80072 D66 -1.25770 0.00001 -0.00100 0.00005 -0.00096 -1.25865 D67 3.09267 -0.00001 -0.00106 0.00014 -0.00092 3.09175 D68 0.95364 -0.00000 -0.00112 0.00012 -0.00100 0.95264 D69 2.67156 0.00003 -0.00172 -0.00009 -0.00181 2.66974 D70 0.61207 -0.00000 -0.00190 -0.00027 -0.00218 0.60989 D71 -1.47042 0.00001 -0.00210 -0.00026 -0.00236 -1.47278 D72 -1.49092 0.00002 -0.00147 -0.00027 -0.00174 -1.49266 D73 2.73278 -0.00001 -0.00166 -0.00045 -0.00211 2.73067 D74 0.65029 -0.00000 -0.00186 -0.00044 -0.00229 0.64800 D75 0.71000 0.00002 -0.00179 -0.00013 -0.00193 0.70807 D76 -1.34949 -0.00001 -0.00198 -0.00032 -0.00230 -1.35178 D77 2.85121 -0.00000 -0.00218 -0.00030 -0.00248 2.84873 D78 3.13175 -0.00001 -0.00122 -0.00027 -0.00150 3.13025 D79 1.12913 0.00000 -0.00157 -0.00015 -0.00171 1.12742 D80 -1.02569 -0.00000 -0.00139 -0.00024 -0.00163 -1.02732 D81 -2.47995 -0.00003 0.00210 0.00091 0.00302 -2.47693 D82 0.78882 -0.00003 0.00300 0.00066 0.00367 0.79249 D83 -0.43353 -0.00002 0.00244 0.00105 0.00348 -0.43005 D84 2.83524 -0.00002 0.00334 0.00080 0.00413 2.83937 D85 1.65668 0.00001 0.00251 0.00101 0.00352 1.66020 D86 -1.35773 0.00000 0.00341 0.00076 0.00417 -1.35356 D87 -0.30705 0.00000 0.00263 0.00052 0.00315 -0.30390 D88 -2.44319 0.00003 0.00281 0.00049 0.00331 -2.43988 D89 1.76563 -0.00001 0.00277 0.00056 0.00332 1.76895 D90 0.56277 0.00005 -0.00122 0.00027 -0.00095 0.56182 D91 2.87187 0.00006 -0.00100 0.00043 -0.00057 2.87129 D92 -1.31933 0.00003 -0.00100 0.00016 -0.00084 -1.32017 D93 -2.72982 -0.00002 0.00020 -0.00062 -0.00041 -2.73024 D94 1.28341 -0.00003 0.00001 -0.00073 -0.00072 1.28268 D95 -0.83551 -0.00002 0.00018 -0.00064 -0.00046 -0.83597 D96 -0.59848 -0.00000 0.00596 -0.00252 0.00344 -0.59504 D97 -2.91393 -0.00002 0.00615 -0.00228 0.00387 -2.91006 D98 1.54940 -0.00006 0.00567 -0.00244 0.00323 1.55263 D99 1.31641 0.00002 0.00084 -0.00028 0.00056 1.31698 D100 -0.83411 0.00000 0.00069 -0.00024 0.00045 -0.83366 D101 -2.70540 0.00000 0.00035 -0.00029 0.00006 -2.70534 D102 2.28141 0.00018 0.00507 0.00024 0.00531 2.28672 D103 -0.01828 0.00004 0.00505 0.00037 0.00542 -0.01286 D104 -2.21484 -0.00001 0.00481 0.00017 0.00498 -2.20986 D105 -3.11002 0.00001 0.00005 0.00031 0.00036 -3.10966 D106 1.28869 0.00001 -0.00001 0.00035 0.00034 1.28903 D107 -0.94517 0.00000 0.00007 0.00023 0.00030 -0.94487 D108 1.28490 -0.00000 -0.00038 0.00003 -0.00035 1.28454 D109 -0.96338 -0.00000 -0.00036 0.00010 -0.00025 -0.96364 D110 3.12909 -0.00002 -0.00021 -0.00002 -0.00023 3.12887 D111 3.06483 0.00000 -0.00030 -0.00013 -0.00044 3.06440 D112 -1.02084 -0.00001 -0.00034 -0.00004 -0.00038 -1.02122 D113 1.23842 -0.00005 -0.00019 0.00005 -0.00013 1.23829 D114 -2.65723 -0.00001 -0.00119 -0.00049 -0.00168 -2.65891 D115 -0.37415 -0.00003 -0.00162 -0.00058 -0.00220 -0.37635 D116 1.73592 0.00001 -0.00155 -0.00047 -0.00202 1.73390 Item Value Threshold Converged? Maximum Force 0.000235 0.002500 YES RMS Force 0.000036 0.001667 YES Maximum Displacement 0.036213 0.010000 NO RMS Displacement 0.009637 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362012 0.000000 3 C 6.978812 4.508004 0.000000 4 C 2.670047 2.121403 5.986914 0.000000 5 C 2.306701 3.517819 7.226921 1.410629 0.000000 6 C 2.225065 2.204125 5.211444 1.398135 2.383392 7 C 6.482412 4.103783 1.522974 5.624473 6.914810 8 C 5.938123 4.707116 2.565152 5.750152 6.880465 9 C 4.402934 3.773824 3.220280 4.395603 5.427234 10 C 4.426437 2.545672 3.383136 3.640441 4.887982 11 N 3.538942 4.285636 8.218988 2.419938 1.353240 12 N 1.337757 4.436290 7.646790 2.377735 1.347660 13 N 1.338781 3.525013 5.786723 2.444507 2.814971 14 N 4.031212 1.311756 5.627741 1.382282 2.557506 15 N 3.565559 1.385701 4.130842 2.206309 3.523317 16 O 6.466483 5.413507 3.757782 6.444920 7.555570 17 O 3.993571 4.637728 4.549195 4.758895 5.537492 18 O 11.659684 9.573462 7.567384 10.370506 11.049784 19 O 10.478063 8.743321 5.900637 9.568361 10.335160 20 O 7.882094 3.842217 3.698507 5.718601 6.987943 21 O 11.414547 8.212461 5.242483 9.806834 10.945317 22 O 12.446850 9.931218 6.963770 11.132128 12.053280 23 O 6.712281 3.911666 3.046502 5.081706 6.130748 24 O 9.494563 7.058373 3.482452 8.364538 9.426341 25 O 5.686636 2.772510 2.426126 4.457881 5.816256 26 O 7.724851 4.496201 1.450828 6.255291 7.557082 27 O 10.210088 7.537425 5.317287 8.696889 9.614171 28 O 9.200023 5.803796 3.706064 7.409818 8.569257 29 P 11.249507 8.974641 6.373163 9.989690 10.821939 30 P 7.610327 4.193789 2.640487 5.827373 7.040281 31 P 9.957398 7.028544 4.142239 8.462092 9.546103 32 H 1.087518 5.396173 7.636516 3.757299 3.270055 33 H 5.421086 1.080126 4.183263 3.177087 4.551851 34 H 7.808905 5.595502 1.093324 7.012367 8.213133 35 H 6.298934 4.234257 1.092438 5.419479 6.555680 36 H 7.422810 4.803429 2.148725 6.485010 7.815596 37 H 6.421270 5.537171 2.663788 6.448971 7.495769 38 H 4.250903 3.726180 2.983541 4.188885 5.150325 39 H 4.666407 3.087174 4.238646 4.063934 5.241840 40 H 3.833193 5.263833 9.054075 3.315015 2.036482 41 H 4.346781 4.095509 8.133836 2.626254 2.046946 42 H 7.422073 6.154672 3.892480 7.327646 8.474444 43 H 3.019795 4.357035 5.076468 4.074208 4.695335 44 H 11.048532 9.248794 7.499914 9.866111 10.452415 45 H 9.974732 8.181351 5.021029 9.104235 9.950558 46 H 7.849690 3.825796 4.467890 5.523721 6.697680 47 H 12.078706 9.048785 5.985469 10.551919 11.638210 6 7 8 9 10 6 C 0.000000 7 C 4.669061 0.000000 8 C 4.537588 1.544545 0.000000 9 C 3.105741 2.388139 1.537319 0.000000 10 C 2.551599 2.345130 2.370857 1.546932 0.000000 11 N 3.648121 8.006055 8.112175 6.699869 6.055352 12 N 2.681921 7.266853 6.942241 5.414502 5.191570 13 N 1.345580 5.182424 4.637915 3.107190 3.119422 14 N 2.295217 5.351607 5.843560 4.728096 3.662908 15 N 1.379110 3.494691 3.681853 2.528057 1.465414 16 O 5.176965 2.447589 1.415879 2.389168 2.909164 17 O 3.363388 3.646174 2.437171 1.390349 2.487973 18 O 10.444060 9.056286 9.880992 9.975099 10.147175 19 O 9.320403 7.410577 8.008753 8.260519 8.721304 20 O 5.769085 4.218958 5.642240 5.674425 4.801173 21 O 9.599126 6.548899 7.756846 8.399402 8.295495 22 O 10.971059 8.451741 9.372139 9.861591 10.057522 23 O 5.002689 4.090247 5.054334 4.812115 4.563565 24 O 7.929239 4.982059 5.843594 6.414177 6.697997 25 O 3.646258 1.440901 2.385322 2.369847 1.416940 26 O 5.753553 2.419348 3.817384 4.355744 4.062621 27 O 8.667987 6.769438 7.789216 8.008017 8.007231 28 O 7.304944 4.916411 6.230961 6.562099 6.225295 29 P 9.888498 7.886035 8.736342 9.024060 9.241307 30 P 5.662206 3.657013 4.951443 5.071246 4.627777 31 P 8.241344 5.568814 6.682791 7.148582 7.131891 32 H 3.212862 7.116387 6.368282 4.871202 5.144663 33 H 3.227734 3.829243 4.752149 4.143820 2.814240 34 H 6.172655 2.172246 2.887895 3.855564 4.279973 35 H 4.685292 2.179046 2.805891 2.994383 3.343205 36 H 5.562766 1.096316 2.188629 3.300129 3.098924 37 H 5.236190 2.213023 1.099483 2.191415 3.342309 38 H 3.037161 2.700801 2.148159 1.103932 2.149597 39 H 2.979504 2.953251 2.804488 2.176427 1.096967 40 H 4.418251 8.871244 8.884538 7.429004 6.907398 41 H 3.999022 8.003099 8.298855 6.977790 6.191266 42 H 6.091517 2.704795 1.949700 3.237659 3.730545 43 H 2.700954 4.275591 3.266059 1.910424 2.670134 44 H 9.969622 8.962694 9.693614 9.656177 9.873802 45 H 8.745896 6.527029 7.109667 7.457515 7.955923 46 H 5.805998 5.000009 6.343370 6.181700 5.255966 47 H 10.348468 7.352059 8.475097 9.118686 9.115409 11 12 13 14 15 11 N 0.000000 12 N 2.323685 0.000000 13 N 4.167210 2.410433 0.000000 14 N 3.070627 3.718403 3.589841 0.000000 15 N 4.625881 4.039063 2.457475 2.261701 0.000000 16 O 8.815108 7.545593 5.164442 6.571637 4.352316 17 O 6.880656 5.207961 2.815864 5.402881 3.262997 18 O 11.322652 11.674531 11.113853 9.838850 9.927029 19 O 10.891715 10.761380 9.799669 9.227195 8.769942 20 O 7.459879 7.971603 6.939815 4.615268 4.642595 21 O 11.482978 11.692743 10.445565 8.988132 8.564468 22 O 12.521194 12.674769 11.654725 10.506890 10.186057 23 O 6.726219 6.869353 5.903540 4.464978 4.255544 24 O 10.156835 9.938207 8.536286 7.866260 7.049606 25 O 6.844847 6.319668 4.418550 4.064419 2.323010 26 O 8.377968 8.200150 6.581796 5.583918 4.558382 27 O 10.026682 10.329299 9.464316 8.019606 7.921680 28 O 9.086571 9.393596 8.264200 6.536730 6.282584 29 P 11.257223 11.419768 10.547334 9.440532 9.225340 30 P 7.657567 7.841898 6.644330 5.006546 4.620787 31 P 10.119034 10.236521 9.037817 7.753826 7.305997 32 H 4.380300 2.057677 2.060065 5.117768 4.485330 33 H 5.201411 5.513276 4.507657 2.131635 2.144012 34 H 9.230347 8.550724 6.618135 6.707638 5.146613 35 H 7.540086 6.926721 5.204729 5.195010 3.807342 36 H 8.878821 8.207822 6.102502 6.099908 4.318085 37 H 8.733773 7.464891 5.197018 6.610497 4.512924 38 H 6.374881 5.161862 3.086234 4.542439 2.620223 39 H 6.407540 5.475583 3.394579 4.135744 2.097896 40 H 1.009116 2.503283 4.709353 4.068065 5.508308 41 H 1.008718 3.232530 4.768379 2.792121 4.727724 42 H 9.717183 8.495542 6.118412 7.363753 5.188947 43 H 6.047905 4.262191 1.904103 4.910560 2.985225 44 H 10.704076 11.028896 10.585823 9.426397 9.566969 45 H 10.604316 10.351668 9.207257 8.775109 8.124595 46 H 7.006589 7.776489 7.038219 4.335614 4.827498 47 H 12.157644 12.352109 11.147279 9.778739 9.370407 16 17 18 19 20 16 O 0.000000 17 O 2.696350 0.000000 18 O 11.224848 11.129958 0.000000 19 O 9.336869 9.339832 2.503725 0.000000 20 O 6.555508 7.013632 7.184179 6.732847 0.000000 21 O 8.796235 9.740097 4.576232 4.163793 4.807050 22 O 10.573776 11.090090 2.597885 2.658243 6.990481 23 O 6.340628 6.084387 5.742660 4.909185 2.633934 24 O 7.052007 7.652941 4.556226 2.853251 4.705213 25 O 3.068194 3.607531 9.384641 8.022021 3.688022 26 O 4.841507 5.736254 7.068599 5.790541 2.481686 27 O 9.066198 9.281852 2.561352 2.551819 4.779768 28 O 7.344101 7.938266 5.090816 4.579198 2.488299 29 P 10.030169 10.219329 1.589267 1.598119 6.393962 30 P 6.088647 6.444066 6.116758 5.299719 1.602514 31 P 7.859740 8.470774 4.067564 3.244135 4.048050 32 H 6.809835 4.187179 12.317646 11.023168 8.853116 33 H 5.433095 5.183973 9.295966 8.539738 2.958011 34 H 3.976538 5.058596 7.495120 5.608063 4.501990 35 H 4.174190 4.287667 7.130640 5.456226 3.889118 36 H 2.544971 4.414953 9.555986 7.933582 4.455241 37 H 2.086419 2.877646 9.547993 7.495184 6.165227 38 H 3.320953 2.077433 9.072091 7.377382 5.421295 39 H 2.787146 2.629383 11.207569 9.772843 5.521274 40 H 9.589630 7.494823 11.833840 11.441504 8.395999 41 H 9.048422 7.336144 10.906658 10.655059 6.934001 42 H 0.969568 3.604076 11.329227 9.378756 6.817878 43 H 3.613732 0.986348 11.246311 9.582263 7.164065 44 H 11.072602 10.751107 0.972877 2.519210 7.219845 45 H 8.413898 8.550519 3.342616 0.987792 6.220718 46 H 7.292035 7.475069 7.090837 6.923038 0.972722 47 H 9.546030 10.430883 4.098924 3.832611 5.720662 21 22 23 24 25 21 O 0.000000 22 O 2.852994 0.000000 23 O 4.848558 6.086705 0.000000 24 O 2.647994 3.529965 3.540125 0.000000 25 O 7.080269 9.060877 3.890397 5.734975 0.000000 26 O 4.279053 6.382134 2.640505 3.211253 2.809333 27 O 2.556876 2.557912 3.695176 2.562278 7.078637 28 O 2.463798 4.524253 2.626442 2.630752 5.072485 29 P 3.260754 1.481125 5.066570 3.112627 8.376471 30 P 4.025391 5.901121 1.473720 3.252742 3.563702 31 P 1.587655 3.089094 3.417331 1.486914 6.048704 32 H 12.189505 13.111176 7.557086 10.136126 6.460911 33 H 7.524983 9.459767 3.670090 6.646549 2.494731 34 H 5.009025 6.607796 3.783559 3.104913 3.379694 35 H 5.517324 6.877489 2.478835 3.465766 2.733097 36 H 6.553571 8.685800 4.827804 5.299296 2.053972 37 H 7.610858 8.977903 5.236382 5.480380 3.306821 38 H 7.911556 9.137401 4.087416 5.787509 2.734286 39 H 9.145913 11.034951 5.599713 7.649957 2.073476 40 H 12.283788 13.170342 7.509401 10.892169 7.758763 41 H 11.028715 12.120306 6.399389 9.907217 6.793745 42 H 8.630607 10.460040 6.726759 6.983319 3.598978 43 H 10.153722 11.423674 6.135808 8.073659 3.966298 44 H 5.191132 3.419321 5.502675 4.751193 9.230901 45 H 3.827691 2.979565 4.430575 2.017294 7.229561 46 H 5.235121 7.205024 2.740810 5.229096 4.315950 47 H 0.988645 2.017722 5.509996 2.973759 7.944297 26 27 28 29 30 26 O 0.000000 27 O 4.608506 0.000000 28 O 2.521284 2.542283 0.000000 29 P 5.891174 1.654532 4.069413 0.000000 30 P 1.586836 3.695851 1.661824 5.196385 0.000000 31 P 3.342959 1.640402 1.599417 2.752207 2.886170 32 H 8.509052 10.962084 10.052981 11.905313 8.482875 33 H 3.879308 7.105393 5.132515 8.618719 3.591798 34 H 2.046667 5.334743 3.987474 6.168572 3.327212 35 H 2.085016 5.069872 3.834585 6.079453 2.644572 36 H 2.655758 7.173439 5.143637 8.292697 4.094945 37 H 4.074282 7.604015 6.335061 8.365537 5.223670 38 H 4.128480 7.246093 6.065345 8.202636 4.606356 39 H 4.870324 9.016454 7.110363 10.271858 5.540851 40 H 9.268300 10.702709 9.921935 11.858920 8.524812 41 H 8.118357 9.589534 8.620496 10.882892 7.267343 42 H 4.920689 9.143480 7.411327 10.044322 6.318659 43 H 6.167989 9.486108 8.216489 10.455524 6.660246 44 H 7.118730 2.882353 5.316254 2.162541 6.105497 45 H 5.001280 2.602018 4.112908 2.138937 4.715283 46 H 3.345900 4.858942 2.895675 6.505308 2.151393 47 H 5.143498 2.606454 3.304174 2.788545 4.857112 31 32 33 34 35 31 P 0.000000 32 H 10.710313 0.000000 33 H 6.477814 6.438584 0.000000 34 H 4.040440 8.379179 5.266420 0.000000 35 H 4.186378 6.942489 4.122311 1.782049 0.000000 36 H 5.810901 8.053093 4.353372 2.480372 3.072211 37 H 6.520301 6.745867 5.604758 2.618306 2.790853 38 H 6.546920 4.750412 4.155486 3.634657 2.400793 39 H 8.069713 5.312971 3.325532 5.056162 4.350245 40 H 10.886869 4.483485 6.196339 10.036628 8.317898 41 H 9.727313 5.265397 4.870923 9.171030 7.497359 42 H 7.828838 7.755765 6.048133 3.881943 4.485024 43 H 8.814258 3.214044 5.078551 5.698298 4.663996 44 H 4.414628 11.675324 9.075377 7.498372 6.934856 45 H 2.775428 10.515987 7.958400 4.657832 4.638978 46 H 4.443645 8.860021 3.028379 5.309709 4.476588 47 H 2.123092 12.820646 8.408647 5.659854 6.180501 36 37 38 39 40 36 H 0.000000 37 H 2.797340 0.000000 38 H 3.760881 2.413031 0.000000 39 H 3.419212 3.860741 3.048204 0.000000 40 H 9.775661 9.450947 7.064509 7.250628 0.000000 41 H 8.831042 8.948615 6.629675 6.590990 1.742590 42 H 2.467120 2.302336 4.055092 3.628552 10.508245 43 H 5.121863 3.723122 2.292012 2.837219 6.607518 44 H 9.561706 9.358315 8.697070 10.954003 11.159930 45 H 7.023738 6.576453 6.626679 8.985035 11.201960 46 H 5.331903 6.876629 5.848075 5.987610 7.920569 47 H 7.389391 8.233129 8.570314 9.996209 12.919789 41 42 43 44 45 41 H 0.000000 42 H 9.910056 0.000000 43 H 6.579852 4.547938 0.000000 44 H 10.328263 11.249311 10.800293 0.000000 45 H 10.403044 8.423254 8.858509 3.376903 0.000000 46 H 6.386706 7.630813 7.506624 7.071044 6.528011 47 H 11.711452 9.360760 10.842404 4.828675 3.660741 46 47 46 H 0.000000 47 H 6.087159 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.686333 -1.456907 -1.735849 2 6 0 3.000328 -0.657203 1.606754 3 6 0 -0.142498 2.045079 -0.165933 4 6 0 4.295944 -1.917814 0.496533 5 6 0 5.093086 -2.935626 -0.067821 6 6 0 4.291047 -0.694017 -0.179542 7 6 0 1.153659 2.739444 0.230660 8 6 0 2.023609 3.154872 -0.976081 9 6 0 2.921191 1.918953 -1.149857 10 6 0 3.165623 1.538672 0.329548 11 7 0 5.206204 -4.160028 0.497248 12 7 0 5.783050 -2.677181 -1.196246 13 7 0 4.972630 -0.409645 -1.304336 14 7 0 3.479706 -1.878218 1.611384 15 7 0 3.440231 0.115244 0.543751 16 8 0 2.855147 4.256526 -0.660457 17 8 0 4.061168 2.187372 -1.899173 18 8 0 -5.891073 -2.753865 -1.256492 19 8 0 -4.751494 -0.859796 -2.432289 20 8 0 -0.603217 -0.094704 2.815345 21 8 0 -5.049876 0.939984 1.310561 22 8 0 -6.664034 -0.346726 -0.658816 23 8 0 -0.682394 -0.914618 0.313529 24 8 0 -3.422139 1.045098 -0.775415 25 8 0 1.965976 1.846795 1.017753 26 8 0 -0.834157 1.620408 1.036633 27 8 0 -4.359455 -1.185406 0.068124 28 8 0 -2.756161 0.081844 1.580317 29 15 0 -5.541893 -1.212522 -1.088846 30 15 0 -1.116838 0.082675 1.307771 31 15 0 -3.862031 0.329950 0.451765 32 1 0 6.260967 -1.296440 -2.645103 33 1 0 2.310692 -0.246892 2.329748 34 1 0 -0.818072 2.733406 -0.680873 35 1 0 0.041010 1.176893 -0.803114 36 1 0 0.919407 3.606965 0.858707 37 1 0 1.427409 3.346588 -1.879769 38 1 0 2.306534 1.117468 -1.595372 39 1 0 3.999786 2.128652 0.728837 40 1 0 5.683482 -4.884034 -0.018829 41 1 0 4.591624 -4.414546 1.255553 42 1 0 2.297792 5.047159 -0.594764 43 1 0 4.562059 1.338536 -1.937504 44 1 0 -5.216925 -3.242530 -1.759702 45 1 0 -4.176931 -0.071574 -2.276351 46 1 0 -0.523696 -1.036075 3.047044 47 1 0 -5.902705 0.767672 0.841083 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2013749 0.0585250 0.0525031 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4069.9275565639 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67203268 A.U. after 10 cycles Convg = 0.3943D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000123843 RMS 0.000020348 Step number 78 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.40D+00 RLast= 2.88D-02 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00126 0.00142 0.00244 0.00358 0.00463 Eigenvalues --- 0.00547 0.00708 0.00740 0.00865 0.01010 Eigenvalues --- 0.01383 0.01645 0.01934 0.02121 0.02156 Eigenvalues --- 0.02179 0.02257 0.02372 0.02488 0.02550 Eigenvalues --- 0.02790 0.02872 0.03062 0.03350 0.03462 Eigenvalues --- 0.03926 0.04311 0.04664 0.05154 0.05320 Eigenvalues --- 0.05396 0.05508 0.05643 0.05873 0.06092 Eigenvalues --- 0.06148 0.06625 0.06733 0.07004 0.07547 Eigenvalues --- 0.07803 0.09537 0.10413 0.12096 0.12945 Eigenvalues --- 0.13497 0.13733 0.14019 0.14864 0.15100 Eigenvalues --- 0.15381 0.15426 0.15825 0.15956 0.15996 Eigenvalues --- 0.16002 0.16043 0.16149 0.16211 0.16296 Eigenvalues --- 0.16556 0.16749 0.17190 0.17261 0.17950 Eigenvalues --- 0.18748 0.19134 0.20074 0.20789 0.21175 Eigenvalues --- 0.21726 0.22900 0.23386 0.23702 0.23839 Eigenvalues --- 0.24177 0.24612 0.24995 0.25046 0.25396 Eigenvalues --- 0.25952 0.26410 0.26831 0.28189 0.28914 Eigenvalues --- 0.29469 0.32117 0.33664 0.33948 0.34073 Eigenvalues --- 0.34264 0.34332 0.34492 0.35812 0.37247 Eigenvalues --- 0.38858 0.39980 0.40388 0.41157 0.43301 Eigenvalues --- 0.43730 0.44046 0.44341 0.45579 0.47768 Eigenvalues --- 0.49764 0.50494 0.51114 0.51188 0.51623 Eigenvalues --- 0.52918 0.53689 0.54633 0.55222 0.56722 Eigenvalues --- 0.59328 0.60990 0.61335 0.62271 0.64637 Eigenvalues --- 0.67955 0.75961 0.76789 0.77444 0.78558 Eigenvalues --- 0.79497 0.89327 0.95905 0.97208 0.97862 Eigenvalues --- 0.98909 0.99433 0.99761 1.00860 1.02338 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.384 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.56856 0.40731 -1.91567 0.14353 1.31651 DIIS coeff's: 0.05794 -0.08896 -0.33515 -0.38544 0.11335 DIIS coeff's: 0.26841 -0.21320 0.00683 -0.06971 0.17299 DIIS coeff's: 0.04735 -0.01211 -0.08254 Cosine: 0.502 > 0.500 Length: 1.088 GDIIS step was calculated using 18 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00783922 RMS(Int)= 0.00000735 Iteration 2 RMS(Cart)= 0.00002713 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52799 -0.00000 0.00004 -0.00002 0.00002 2.52801 R2 2.52993 -0.00001 0.00001 0.00001 0.00002 2.52995 R3 2.05511 0.00000 0.00001 0.00000 0.00001 2.05512 R4 2.47886 0.00001 0.00004 0.00001 0.00005 2.47891 R5 2.61860 -0.00000 0.00007 -0.00005 0.00003 2.61862 R6 2.04114 -0.00001 0.00001 -0.00001 -0.00001 2.04114 R7 2.87800 0.00001 -0.00012 0.00003 -0.00009 2.87792 R8 2.74167 -0.00001 0.00017 -0.00005 0.00012 2.74179 R9 2.06608 -0.00000 0.00007 -0.00008 -0.00000 2.06608 R10 2.06441 0.00002 -0.00014 0.00011 -0.00002 2.06438 R11 2.66570 -0.00000 -0.00001 0.00001 0.00000 2.66570 R12 2.64209 -0.00001 0.00000 -0.00003 -0.00003 2.64206 R13 2.61213 0.00000 -0.00000 -0.00002 -0.00002 2.61211 R14 2.55725 0.00002 0.00003 0.00000 0.00003 2.55728 R15 2.54671 -0.00000 -0.00002 0.00002 0.00000 2.54671 R16 2.54278 -0.00000 -0.00006 0.00005 -0.00002 2.54276 R17 2.60614 -0.00001 -0.00002 0.00000 -0.00002 2.60612 R18 2.91877 -0.00001 -0.00024 0.00006 -0.00017 2.91860 R19 2.72291 0.00003 0.00018 0.00002 0.00020 2.72311 R20 2.07174 -0.00000 -0.00003 -0.00000 -0.00003 2.07170 R21 2.90511 -0.00002 -0.00006 -0.00003 -0.00009 2.90502 R22 2.67562 0.00001 0.00005 -0.00004 0.00001 2.67563 R23 2.07772 -0.00000 -0.00002 0.00000 -0.00002 2.07770 R24 2.92328 -0.00001 0.00021 0.00000 0.00021 2.92349 R25 2.62738 0.00001 0.00004 0.00002 0.00007 2.62744 R26 2.08613 -0.00000 0.00003 -0.00003 -0.00000 2.08613 R27 2.76923 0.00001 0.00004 0.00009 0.00013 2.76936 R28 2.67763 0.00002 -0.00012 -0.00010 -0.00023 2.67740 R29 2.07297 0.00000 0.00002 0.00001 0.00002 2.07299 R30 1.90695 0.00001 0.00003 -0.00001 0.00002 1.90697 R31 1.90620 0.00001 0.00003 -0.00001 0.00002 1.90622 R32 1.83222 0.00000 -0.00000 -0.00001 -0.00001 1.83220 R33 1.86393 0.00001 -0.00006 0.00005 -0.00001 1.86391 R34 3.00328 -0.00003 -0.00024 0.00000 -0.00024 3.00304 R35 1.83847 0.00001 0.00002 -0.00001 0.00001 1.83848 R36 3.02001 0.00002 -0.00033 -0.00000 -0.00034 3.01967 R37 1.86666 0.00000 -0.00000 0.00007 0.00007 1.86673 R38 3.02831 -0.00001 -0.00023 -0.00001 -0.00024 3.02807 R39 1.83818 0.00001 0.00009 -0.00005 0.00004 1.83822 R40 3.00023 0.00002 0.00005 0.00005 0.00010 3.00033 R41 1.86827 -0.00003 -0.00009 -0.00001 -0.00010 1.86817 R42 2.79892 -0.00000 -0.00005 -0.00000 -0.00005 2.79887 R43 2.78493 0.00001 0.00002 -0.00001 0.00001 2.78494 R44 2.80986 0.00002 0.00013 0.00005 0.00018 2.81004 R45 2.99869 -0.00001 -0.00021 -0.00003 -0.00023 2.99845 R46 3.12661 0.00007 0.00087 0.00015 0.00102 3.12763 R47 3.09991 -0.00000 -0.00055 0.00004 -0.00051 3.09940 R48 3.14039 0.00000 0.00050 0.00007 0.00058 3.14097 R49 3.02246 0.00003 0.00000 -0.00001 -0.00001 3.02246 A1 2.24220 0.00001 -0.00002 -0.00001 -0.00003 2.24217 A2 2.01932 -0.00000 -0.00002 0.00002 -0.00000 2.01932 A3 2.02166 -0.00001 0.00004 -0.00001 0.00003 2.02169 A4 1.98840 -0.00000 -0.00003 -0.00003 -0.00006 1.98834 A5 2.19514 0.00001 -0.00012 -0.00000 -0.00012 2.19502 A6 2.09950 -0.00000 0.00016 0.00002 0.00018 2.09968 A7 1.90005 0.00007 -0.00074 0.00005 -0.00069 1.89936 A8 1.94066 -0.00001 0.00030 0.00008 0.00038 1.94104 A9 1.95116 -0.00001 0.00001 0.00013 0.00014 1.95130 A10 1.85469 -0.00004 0.00037 -0.00014 0.00023 1.85492 A11 1.90807 -0.00002 0.00013 -0.00023 -0.00010 1.90797 A12 1.90649 0.00000 -0.00005 0.00008 0.00004 1.90653 A13 2.02649 -0.00000 -0.00007 0.00001 -0.00006 2.02643 A14 2.31451 0.00001 0.00007 0.00003 0.00011 2.31462 A15 1.94213 -0.00001 0.00000 -0.00005 -0.00004 1.94209 A16 2.13296 0.00000 0.00000 -0.00001 -0.00000 2.13295 A17 2.07823 -0.00000 -0.00001 0.00002 0.00001 2.07823 A18 2.07186 -0.00000 0.00001 -0.00002 -0.00000 2.07185 A19 2.19867 0.00001 0.00013 -0.00004 0.00009 2.19876 A20 1.83608 0.00001 0.00002 0.00003 0.00005 1.83613 A21 2.24835 -0.00002 -0.00015 0.00000 -0.00015 2.24821 A22 1.98071 -0.00002 0.00046 -0.00008 0.00039 1.98110 A23 1.91728 0.00002 -0.00007 0.00011 0.00004 1.91732 A24 1.90510 0.00000 -0.00021 0.00004 -0.00018 1.90492 A25 1.85030 -0.00000 -0.00016 0.00000 -0.00017 1.85013 A26 1.93381 0.00000 0.00007 -0.00004 0.00003 1.93384 A27 1.87313 0.00000 -0.00011 -0.00003 -0.00014 1.87299 A28 1.77311 0.00001 0.00010 -0.00004 0.00005 1.77316 A29 1.94539 -0.00001 -0.00013 -0.00008 -0.00021 1.94518 A30 1.96453 -0.00000 0.00003 0.00004 0.00007 1.96460 A31 1.88370 -0.00000 -0.00008 0.00008 0.00000 1.88370 A32 1.94322 -0.00000 0.00008 0.00001 0.00008 1.94331 A33 1.94552 0.00000 0.00002 -0.00000 0.00001 1.94553 A34 1.75360 -0.00000 0.00012 0.00003 0.00013 1.75373 A35 1.96539 0.00000 -0.00004 -0.00000 -0.00004 1.96535 A36 1.87991 0.00000 0.00007 -0.00010 -0.00003 1.87988 A37 2.01897 -0.00001 -0.00007 -0.00004 -0.00010 2.01887 A38 1.87073 0.00000 0.00011 0.00003 0.00014 1.87087 A39 1.95971 0.00000 -0.00015 0.00008 -0.00008 1.95964 A40 1.99126 -0.00005 -0.00027 -0.00007 -0.00033 1.99094 A41 1.85174 0.00001 0.00035 0.00004 0.00037 1.85210 A42 1.91351 -0.00000 -0.00024 0.00009 -0.00015 1.91336 A43 1.87432 0.00003 0.00010 0.00013 0.00024 1.87456 A44 1.90362 0.00001 -0.00002 -0.00011 -0.00013 1.90349 A45 1.92844 -0.00000 0.00010 -0.00008 0.00003 1.92847 A46 2.06592 -0.00000 0.00004 -0.00005 -0.00003 2.06589 A47 2.08435 -0.00000 0.00000 -0.00005 -0.00006 2.08429 A48 2.08471 -0.00000 0.00002 -0.00004 -0.00004 2.08467 A49 2.06651 -0.00000 0.00004 -0.00001 0.00003 2.06654 A50 1.95427 -0.00001 -0.00007 0.00003 -0.00004 1.95423 A51 1.81277 0.00000 0.00001 0.00005 0.00005 1.81282 A52 1.84530 -0.00000 -0.00001 0.00000 -0.00001 1.84530 A53 2.20696 0.00005 0.00040 0.00014 0.00054 2.20749 A54 2.22551 -0.00004 -0.00054 -0.00010 -0.00064 2.22487 A55 1.88807 0.00000 0.00011 -0.00013 -0.00002 1.88805 A56 1.84541 0.00001 -0.00001 0.00021 0.00020 1.84561 A57 1.97084 0.00001 0.00023 0.00010 0.00033 1.97116 A58 1.90826 -0.00001 0.00009 -0.00012 -0.00002 1.90824 A59 1.93629 0.00001 0.00021 0.00021 0.00043 1.93672 A60 1.89817 -0.00000 0.00003 -0.00004 -0.00001 1.89816 A61 1.92485 -0.00002 0.00012 -0.00000 0.00008 1.92494 A62 2.10622 0.00008 -0.00013 0.00027 0.00014 2.10636 A63 1.97729 0.00004 -0.00004 -0.00011 -0.00014 1.97714 A64 2.17276 0.00000 -0.00045 -0.00002 -0.00047 2.17228 A65 1.80703 0.00000 0.00014 0.00001 0.00015 1.80718 A66 2.01650 0.00000 0.00005 -0.00000 0.00005 2.01655 A67 1.82005 -0.00001 -0.00006 -0.00004 -0.00010 1.81995 A68 2.08261 -0.00000 0.00011 0.00011 0.00022 2.08284 A69 1.80365 -0.00001 -0.00020 0.00004 -0.00016 1.80350 A70 1.90588 0.00001 -0.00009 -0.00013 -0.00022 1.90566 A71 2.05476 0.00005 0.00015 0.00019 0.00034 2.05510 A72 1.78330 0.00004 -0.00019 -0.00033 -0.00052 1.78279 A73 1.73334 -0.00009 -0.00001 -0.00015 -0.00016 1.73318 A74 2.08058 -0.00005 -0.00008 -0.00002 -0.00010 2.08048 A75 1.98352 0.00002 -0.00034 0.00011 -0.00023 1.98329 A76 1.77648 0.00003 0.00053 0.00016 0.00069 1.77717 A77 2.07484 0.00001 -0.00015 -0.00005 -0.00020 2.07464 A78 1.82821 -0.00001 0.00021 -0.00004 0.00017 1.82838 A79 1.76729 0.00000 0.00010 -0.00014 -0.00004 1.76726 A80 1.91877 0.00001 0.00008 0.00003 0.00011 1.91887 A81 2.04026 -0.00000 -0.00033 0.00009 -0.00024 2.04002 A82 1.80430 -0.00002 0.00018 0.00011 0.00029 1.80458 D1 -0.00297 -0.00000 0.00009 -0.00000 0.00009 -0.00288 D2 3.14152 0.00000 -0.00008 0.00016 0.00008 -3.14159 D3 0.00013 0.00000 -0.00003 0.00005 0.00002 0.00015 D4 3.13882 -0.00000 0.00014 -0.00011 0.00003 3.13885 D5 0.01104 -0.00000 0.00009 0.00004 0.00013 0.01117 D6 3.13432 0.00000 0.00079 -0.00042 0.00038 3.13470 D7 -0.01401 0.00000 -0.00028 0.00006 -0.00022 -0.01423 D8 -3.05036 0.00000 0.00134 -0.00040 0.00094 -3.04942 D9 -3.13840 -0.00000 -0.00094 0.00049 -0.00045 -3.13885 D10 0.10844 -0.00000 0.00068 0.00003 0.00071 0.10915 D11 3.07532 0.00003 0.00223 0.00008 0.00231 3.07764 D12 1.00765 0.00003 0.00219 0.00005 0.00224 1.00989 D13 -1.04173 0.00002 0.00249 0.00000 0.00249 -1.03924 D14 -1.17036 0.00002 0.00241 -0.00001 0.00239 -1.16797 D15 3.04514 0.00002 0.00237 -0.00004 0.00233 3.04747 D16 0.99577 0.00000 0.00266 -0.00009 0.00257 0.99834 D17 0.96557 0.00001 0.00257 0.00025 0.00282 0.96839 D18 -1.10211 0.00001 0.00253 0.00022 0.00275 -1.09936 D19 3.13170 -0.00001 0.00283 0.00017 0.00300 3.13470 D20 -2.06211 -0.00003 -0.00772 -0.00013 -0.00785 -2.06996 D21 2.12940 -0.00003 -0.00789 -0.00017 -0.00806 2.12134 D22 0.07388 -0.00000 -0.00811 -0.00007 -0.00818 0.06570 D23 3.12130 0.00000 -0.00018 -0.00006 -0.00024 3.12106 D24 -0.00187 -0.00000 -0.00029 0.00008 -0.00022 -0.00209 D25 -0.03247 0.00000 0.00099 -0.00057 0.00041 -0.03205 D26 3.12755 0.00000 0.00087 -0.00043 0.00044 3.12799 D27 -0.00110 0.00000 0.00038 -0.00003 0.00035 -0.00075 D28 3.12771 0.00000 0.00061 -0.00024 0.00037 3.12808 D29 -3.13307 -0.00000 -0.00054 0.00037 -0.00017 -3.13324 D30 -0.00427 -0.00000 -0.00031 0.00016 -0.00015 -0.00441 D31 -3.13377 -0.00000 -0.00098 0.00037 -0.00062 -3.13439 D32 -0.00391 0.00000 0.00014 -0.00012 0.00001 -0.00390 D33 2.99299 -0.00001 -0.00007 -0.00016 -0.00023 2.99277 D34 0.18155 0.00001 -0.00009 0.00031 0.00021 0.18176 D35 -0.16696 -0.00000 0.00004 -0.00030 -0.00025 -0.16721 D36 -2.97840 0.00001 0.00002 0.00017 0.00019 -2.97822 D37 0.00369 0.00000 0.00009 -0.00006 0.00002 0.00371 D38 -3.12013 -0.00000 -0.00002 0.00007 0.00005 -3.12009 D39 0.00194 -0.00000 -0.00021 -0.00003 -0.00025 0.00169 D40 -3.12382 0.00000 -0.00051 0.00023 -0.00028 -3.12409 D41 0.01027 0.00000 0.00034 -0.00013 0.00021 0.01048 D42 3.04513 0.00001 -0.00124 0.00036 -0.00087 3.04426 D43 3.13858 0.00000 0.00059 -0.00035 0.00023 3.13882 D44 -0.10974 0.00001 -0.00099 0.00014 -0.00085 -0.11059 D45 -1.59401 -0.00001 0.00113 -0.00006 0.00107 -1.59293 D46 2.68682 -0.00001 0.00123 -0.00010 0.00113 2.68795 D47 0.48595 -0.00000 0.00129 -0.00006 0.00123 0.48718 D48 0.51190 0.00000 0.00121 0.00004 0.00124 0.51314 D49 -1.49047 -0.00000 0.00130 -0.00000 0.00130 -1.48917 D50 2.59185 0.00001 0.00136 0.00004 0.00140 2.59325 D51 2.53872 0.00000 0.00102 -0.00002 0.00100 2.53972 D52 0.53636 0.00000 0.00111 -0.00005 0.00106 0.53742 D53 -1.66451 0.00001 0.00118 -0.00002 0.00116 -1.66335 D54 2.01257 -0.00001 -0.00186 -0.00013 -0.00199 2.01058 D55 -0.13395 0.00000 -0.00228 -0.00010 -0.00238 -0.13633 D56 -2.20142 0.00000 -0.00222 -0.00004 -0.00226 -2.20368 D57 -0.66025 -0.00000 0.00021 0.00003 0.00025 -0.66000 D58 -2.81860 0.00001 0.00024 0.00006 0.00030 -2.81830 D59 1.29434 0.00000 0.00040 0.00005 0.00045 1.29479 D60 1.38735 -0.00001 0.00008 -0.00004 0.00004 1.38738 D61 -0.77100 0.00000 0.00010 -0.00001 0.00009 -0.77091 D62 -2.94124 -0.00000 0.00027 -0.00003 0.00023 -2.94101 D63 -2.75532 -0.00001 0.00009 0.00001 0.00010 -2.75522 D64 1.36951 0.00000 0.00012 0.00004 0.00016 1.36967 D65 -0.80072 -0.00000 0.00028 0.00002 0.00030 -0.80042 D66 -1.25865 0.00001 -0.00180 -0.00011 -0.00192 -1.26057 D67 3.09175 -0.00001 -0.00180 -0.00007 -0.00187 3.08988 D68 0.95264 -0.00000 -0.00185 -0.00013 -0.00198 0.95066 D69 2.66974 0.00002 -0.00140 0.00009 -0.00132 2.66843 D70 0.60989 0.00000 -0.00160 -0.00006 -0.00167 0.60822 D71 -1.47278 0.00000 -0.00179 -0.00004 -0.00183 -1.47461 D72 -1.49266 0.00002 -0.00140 0.00008 -0.00132 -1.49399 D73 2.73067 0.00000 -0.00160 -0.00007 -0.00167 2.72899 D74 0.64800 -0.00000 -0.00180 -0.00004 -0.00184 0.64616 D75 0.70807 0.00002 -0.00156 0.00018 -0.00138 0.70669 D76 -1.35178 -0.00000 -0.00176 0.00003 -0.00173 -1.35351 D77 2.84873 -0.00000 -0.00195 0.00005 -0.00190 2.84683 D78 3.13025 -0.00001 -0.00167 -0.00030 -0.00197 3.12828 D79 1.12742 0.00000 -0.00175 -0.00031 -0.00205 1.12537 D80 -1.02732 0.00000 -0.00172 -0.00038 -0.00210 -1.02942 D81 -2.47693 -0.00002 0.00159 0.00064 0.00224 -2.47469 D82 0.79249 -0.00002 0.00351 0.00007 0.00359 0.79607 D83 -0.43005 -0.00002 0.00193 0.00074 0.00266 -0.42739 D84 2.83937 -0.00002 0.00385 0.00017 0.00401 2.84338 D85 1.66020 0.00001 0.00210 0.00066 0.00276 1.66296 D86 -1.35356 0.00000 0.00402 0.00009 0.00411 -1.34946 D87 -0.30390 -0.00000 0.00244 0.00011 0.00256 -0.30134 D88 -2.43988 0.00003 0.00252 0.00010 0.00261 -2.43727 D89 1.76895 -0.00000 0.00242 0.00020 0.00261 1.77157 D90 0.56182 0.00005 0.00018 0.00102 0.00120 0.56302 D91 2.87129 0.00005 0.00049 0.00117 0.00166 2.87296 D92 -1.32017 0.00006 0.00037 0.00098 0.00135 -1.31882 D93 -2.73024 -0.00001 -0.00072 -0.00037 -0.00109 -2.73133 D94 1.28268 -0.00002 -0.00101 -0.00046 -0.00147 1.28121 D95 -0.83597 -0.00003 -0.00081 -0.00039 -0.00120 -0.83717 D96 -0.59504 -0.00003 0.00191 -0.00343 -0.00152 -0.59656 D97 -2.91006 -0.00003 0.00207 -0.00325 -0.00118 -2.91124 D98 1.55263 -0.00005 0.00156 -0.00330 -0.00174 1.55089 D99 1.31698 0.00001 0.00106 -0.00017 0.00089 1.31787 D100 -0.83366 -0.00001 0.00088 -0.00014 0.00074 -0.83291 D101 -2.70534 0.00002 0.00060 -0.00020 0.00040 -2.70494 D102 2.28672 0.00012 0.00428 0.00093 0.00521 2.29194 D103 -0.01286 0.00006 0.00431 0.00099 0.00530 -0.00756 D104 -2.20986 0.00004 0.00436 0.00073 0.00509 -2.20477 D105 -3.10966 -0.00001 0.00026 -0.00005 0.00020 -3.10946 D106 1.28903 -0.00001 0.00019 -0.00006 0.00013 1.28916 D107 -0.94487 -0.00000 0.00023 -0.00015 0.00008 -0.94479 D108 1.28454 0.00002 0.00006 0.00012 0.00019 1.28473 D109 -0.96364 0.00000 0.00005 0.00020 0.00025 -0.96339 D110 3.12887 0.00001 0.00030 0.00000 0.00030 3.12917 D111 3.06440 -0.00000 -0.00224 -0.00039 -0.00263 3.06176 D112 -1.02122 0.00001 -0.00224 -0.00020 -0.00244 -1.02366 D113 1.23829 -0.00002 -0.00217 -0.00004 -0.00220 1.23609 D114 -2.65891 -0.00001 0.00033 0.00003 0.00036 -2.65855 D115 -0.37635 0.00000 -0.00001 -0.00009 -0.00010 -0.37645 D116 1.73390 0.00000 0.00003 0.00008 0.00011 1.73402 Item Value Threshold Converged? Maximum Force 0.000124 0.002500 YES RMS Force 0.000020 0.001667 YES Maximum Displacement 0.029303 0.010000 NO RMS Displacement 0.007836 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362028 0.000000 3 C 6.979508 4.503735 0.000000 4 C 2.670093 2.121459 5.984780 0.000000 5 C 2.306730 3.517892 7.225729 1.410630 0.000000 6 C 2.225036 2.204124 5.210238 1.398119 2.383337 7 C 6.483001 4.102650 1.522928 5.624208 6.914898 8 C 5.938770 4.706461 2.565362 5.750063 6.880607 9 C 4.403674 3.773381 3.219806 4.395645 5.427466 10 C 4.425675 2.546090 3.382152 3.640343 4.887685 11 N 3.538978 4.285762 8.217395 2.419951 1.353256 12 N 1.337767 4.436322 7.646814 2.377741 1.347661 13 N 1.338791 3.524975 5.787059 2.444544 2.814988 14 N 4.031231 1.311782 5.624031 1.382270 2.557556 15 N 3.565492 1.385716 4.128218 2.206335 3.523313 16 O 6.466052 5.413969 3.758021 6.445121 7.555572 17 O 3.993820 4.638117 4.548949 4.759296 5.537786 18 O 11.675520 9.581887 7.560259 10.385478 11.069226 19 O 10.486019 8.744215 5.891180 9.574897 10.345541 20 O 7.896827 3.854109 3.700042 5.732197 7.002073 21 O 11.424030 8.218051 5.238864 9.816302 10.957265 22 O 12.456948 9.936345 6.956417 11.142424 12.067200 23 O 6.726675 3.916039 3.046434 5.091338 6.142115 24 O 9.499454 7.057142 3.474573 8.367839 9.432362 25 O 5.687096 2.772841 2.426207 4.458523 5.817008 26 O 7.727651 4.493889 1.450894 6.255682 7.558597 27 O 10.223899 7.544843 5.311583 8.709722 9.630297 28 O 9.212308 5.811244 3.704747 7.420897 8.582184 29 P 11.261417 8.980271 6.365703 10.000986 10.837040 30 P 7.621673 4.199118 2.640541 5.836141 7.050321 31 P 9.967133 7.032871 4.137412 8.470803 9.557381 32 H 1.087522 5.396190 7.638083 3.757349 3.270079 33 H 5.421125 1.080123 4.177893 3.177111 4.551891 34 H 7.808269 5.591127 1.093322 7.009296 8.210744 35 H 6.299322 4.226284 1.092425 5.414721 6.552413 36 H 7.423378 4.803483 2.148541 6.485412 7.816134 37 H 6.422798 5.535921 2.664526 6.448796 7.496104 38 H 4.253029 3.724753 2.983123 4.188775 5.150880 39 H 4.662570 3.088519 4.238836 4.062768 5.239737 40 H 3.833209 5.263963 9.053020 3.315015 2.036488 41 H 4.346793 4.095664 8.131457 2.626232 2.046933 42 H 7.421671 6.155780 3.893590 7.328242 8.474749 43 H 3.020015 4.357063 5.076382 4.074390 4.695503 44 H 11.064704 9.256147 7.492478 9.880453 10.471468 45 H 9.981085 8.180870 5.011589 9.109074 9.958926 46 H 7.870463 3.843446 4.470129 5.543699 6.718264 47 H 12.088189 9.054170 5.980881 10.561536 11.650654 6 7 8 9 10 6 C 0.000000 7 C 4.669036 0.000000 8 C 4.537774 1.544455 0.000000 9 C 3.106095 2.388081 1.537272 0.000000 10 C 2.551247 2.345184 2.371037 1.547044 0.000000 11 N 3.648089 8.006078 8.112238 6.700020 6.055201 12 N 2.681850 7.267291 6.942688 5.415011 5.190988 13 N 1.345572 5.182823 4.638482 3.107954 3.118603 14 N 2.295159 5.350788 5.843037 4.727747 3.663121 15 N 1.379102 3.494046 3.681580 2.527940 1.465482 16 O 5.177048 2.447339 1.415884 2.389133 2.909357 17 O 3.363910 3.646069 2.437131 1.390384 2.488022 18 O 10.455246 9.051125 9.873710 9.973391 10.149833 19 O 9.323987 7.400977 7.996510 8.253103 8.717475 20 O 5.782832 4.225123 5.649456 5.684618 4.812967 21 O 9.606091 6.544733 7.750934 8.397914 8.296791 22 O 10.977654 8.443970 9.361444 9.856340 10.056402 23 O 5.013909 4.094184 5.060019 4.820664 4.571907 24 O 7.930719 4.972997 5.833138 6.407952 6.693695 25 O 3.646678 1.441007 2.385184 2.370167 1.416816 26 O 5.754454 2.418765 3.817193 4.356250 4.062602 27 O 8.678144 6.765771 7.784281 8.007979 8.010485 28 O 7.314920 4.917113 6.231402 6.566089 6.231178 29 P 9.896423 7.879352 8.727288 9.020291 9.241502 30 P 5.671489 3.660159 4.955280 5.077647 4.634868 31 P 8.248094 5.564460 6.677305 7.147363 7.133057 32 H 3.212855 7.117241 6.369181 4.872146 5.143795 33 H 3.227780 3.827812 4.751408 4.143356 2.815090 34 H 6.170502 2.172475 2.887403 3.853883 4.278842 35 H 4.682377 2.179095 2.807522 2.994356 3.340930 36 H 5.563198 1.096298 2.188558 3.300331 3.099678 37 H 5.236570 2.212983 1.099470 2.191423 3.342480 38 H 3.037832 2.700991 2.148092 1.103931 2.149801 39 H 2.977454 2.954533 2.805603 2.176425 1.096979 40 H 4.418203 8.871477 8.884696 7.429200 6.907176 41 H 3.998979 8.002918 8.298684 6.977705 6.191323 42 H 6.091895 2.705402 1.949684 3.237565 3.731377 43 H 2.701196 4.275443 3.266097 1.910589 2.669388 44 H 9.980561 8.957592 9.686832 9.654707 9.876294 45 H 8.748093 6.516800 7.096869 7.449456 7.951045 46 H 5.825542 5.007937 6.353175 6.195520 5.271700 47 H 10.355165 7.346673 8.467500 9.115862 9.115784 11 12 13 14 15 11 N 0.000000 12 N 2.323696 0.000000 13 N 4.167242 2.410433 0.000000 14 N 3.070736 3.718427 3.589810 0.000000 15 N 4.625923 4.039008 2.457373 2.261693 0.000000 16 O 8.815220 7.545318 5.164079 6.572015 4.352602 17 O 6.880955 5.208182 2.816279 5.403216 3.263462 18 O 11.345570 11.694075 11.125347 9.852263 9.933791 19 O 10.904693 10.772222 9.803819 9.232187 8.769569 20 O 7.473356 7.986365 6.953874 4.627527 4.655168 21 O 11.496967 11.704505 10.452434 8.996961 8.568658 22 O 12.538362 12.688334 11.661075 10.516465 10.189005 23 O 6.736142 6.882950 5.916934 4.470448 4.263734 24 O 10.164339 9.944800 8.538505 7.868112 7.047834 25 O 6.845727 6.320322 4.418784 4.065009 2.323170 26 O 8.379265 8.202699 6.583915 5.582605 4.557642 27 O 10.044993 10.345643 9.474880 8.030961 7.928123 28 O 9.100206 9.406977 8.274674 6.546415 6.290098 29 P 11.275270 11.434899 10.555437 9.450583 9.229333 30 P 7.667058 7.853128 6.654733 5.012950 4.628044 31 P 10.131859 10.248100 9.044996 7.761257 7.309680 32 H 4.380324 2.057688 2.060097 5.117790 4.485267 33 H 5.201478 5.513301 4.507668 2.131593 2.144131 34 H 9.227564 8.549399 6.617285 6.703389 5.143563 35 H 7.535980 6.925680 5.204735 5.187635 3.802258 36 H 8.879396 8.208418 6.102942 6.100106 4.318298 37 H 8.733883 7.465956 5.198353 6.609470 4.512443 38 H 6.375140 5.163328 3.088314 4.541304 2.619651 39 H 6.405887 5.472362 3.390859 4.136132 2.097868 40 H 1.009127 2.503288 4.709367 4.068174 5.508335 41 H 1.008729 3.232519 4.768385 2.792246 4.727784 42 H 9.717667 8.495403 6.118124 7.364716 5.189703 43 H 6.048082 4.262364 1.904396 4.910616 2.985254 44 H 10.726318 11.048529 10.597552 9.438618 9.573239 45 H 10.614927 10.360559 9.210085 8.778432 8.123000 46 H 7.026436 7.797573 7.057949 4.354391 4.845203 47 H 12.172549 12.364271 11.153791 9.787754 9.374081 16 17 18 19 20 16 O 0.000000 17 O 2.696246 0.000000 18 O 11.216716 11.128133 0.000000 19 O 9.323245 9.331790 2.503631 0.000000 20 O 6.562758 7.024451 7.186700 6.733258 0.000000 21 O 8.788523 9.738011 4.576213 4.163996 4.806490 22 O 10.561136 11.083915 2.597794 2.658239 6.991184 23 O 6.346125 6.093704 5.743052 4.909811 2.634102 24 O 7.039928 7.646332 4.556097 2.853160 4.703856 25 O 3.067083 3.607424 9.387631 8.019340 3.699140 26 O 4.840542 5.736744 7.067267 5.787593 2.480971 27 O 9.060479 9.281859 2.561588 2.551952 4.781168 28 O 7.343815 7.942374 5.091187 4.579207 2.488272 29 P 10.019819 10.215084 1.589142 1.597942 6.395493 30 P 6.092040 6.450760 6.117204 5.299197 1.602386 31 P 7.852973 8.469325 4.067405 3.244079 4.047776 32 H 6.809217 4.187363 12.333643 11.031527 8.868014 33 H 5.433883 5.184472 9.301583 8.538350 2.967877 34 H 3.977023 5.057099 7.480099 5.590835 4.501531 35 H 4.175577 4.288280 7.125787 5.450430 3.889244 36 H 2.544947 4.415097 9.548189 7.921440 4.459443 37 H 2.086421 2.877724 9.536969 7.479899 6.170879 38 H 3.320888 2.077412 9.071396 7.371675 5.431402 39 H 2.788536 2.628713 11.210414 9.768639 5.533773 40 H 9.589620 7.494977 11.859114 11.456542 8.409830 41 H 9.048669 7.336351 10.929484 10.667730 6.946554 42 H 0.969561 3.603487 11.318272 9.362640 6.824450 43 H 3.613168 0.986341 11.248940 9.578386 7.175969 44 H 11.065248 10.749825 0.972882 2.519840 7.221780 45 H 8.399567 8.541810 3.342715 0.987829 6.220922 46 H 7.302169 7.490106 7.094594 6.925040 0.972744 47 H 9.536439 10.427285 4.098550 3.833022 5.720253 21 22 23 24 25 21 O 0.000000 22 O 2.853083 0.000000 23 O 4.849013 6.087206 0.000000 24 O 2.647965 3.529546 3.541431 0.000000 25 O 7.082086 9.060648 3.898155 5.731459 0.000000 26 O 4.279343 6.380738 2.640323 3.208624 2.809918 27 O 2.556866 2.558143 3.695311 2.562224 7.082133 28 O 2.463801 4.524422 2.626511 2.630636 5.078530 29 P 3.261067 1.481097 5.067266 3.112546 8.377379 30 P 4.025452 5.901093 1.473725 3.252053 3.570958 31 P 1.587707 3.088936 3.417938 1.487007 6.050344 32 H 12.198933 13.121147 7.572431 10.141487 6.461323 33 H 7.528832 9.462867 3.670124 6.643239 2.495064 34 H 5.000391 6.593145 3.780140 3.090205 3.380041 35 H 5.516458 6.873643 2.478356 3.462891 2.732040 36 H 6.546170 8.674825 4.829740 5.287281 2.053949 37 H 7.602816 8.963894 5.241243 5.468399 3.307058 38 H 7.911885 9.134073 4.096763 5.783613 2.735651 39 H 9.147295 11.033648 5.607969 7.645314 2.073399 40 H 12.299077 13.189441 7.520273 10.901126 7.759773 41 H 11.042986 12.137888 6.407031 9.914418 6.794774 42 H 8.620919 10.444546 6.731396 6.969445 3.598868 43 H 10.154585 11.421649 6.146770 8.070148 3.965955 44 H 5.190896 3.419532 5.502488 4.751268 9.233587 45 H 3.827742 2.979019 4.432176 2.017285 7.225873 46 H 5.234020 7.206312 2.741835 5.228777 4.329712 47 H 0.988594 2.017805 5.510413 2.974018 7.945332 26 27 28 29 30 26 O 0.000000 27 O 4.607515 0.000000 28 O 2.522135 2.542357 0.000000 29 P 5.889689 1.655070 4.069890 0.000000 30 P 1.586712 3.695978 1.662130 5.196657 0.000000 31 P 3.342299 1.640132 1.599414 2.752302 2.886081 32 H 8.512513 10.976068 10.065495 11.917324 8.494752 33 H 3.875098 7.110144 5.137634 8.621941 3.594068 34 H 2.046894 5.322161 3.981957 6.153412 3.324432 35 H 2.084988 5.066295 3.834256 6.075023 2.644321 36 H 2.653706 7.167127 5.141808 8.283196 4.095936 37 H 4.074491 7.596223 6.333819 8.353147 5.226497 38 H 4.129987 7.247207 6.070311 8.200370 4.613421 39 H 4.870869 9.019933 7.116641 10.271998 5.548182 40 H 9.270294 10.722644 9.936498 11.878950 8.535032 41 H 8.118972 9.607635 8.633672 10.900956 7.275633 42 H 4.920264 9.135584 7.409858 10.031320 6.321451 43 H 6.168974 9.489677 8.222735 10.455421 6.668257 44 H 7.116794 2.882069 5.316028 2.162645 6.105341 45 H 4.998361 2.602475 4.113210 2.138788 4.715085 46 H 3.345577 4.860962 2.894980 6.507860 2.151584 47 H 5.143427 2.606219 3.304053 2.788699 4.857078 31 32 33 34 35 31 P 0.000000 32 H 10.720272 0.000000 33 H 6.479911 6.438632 0.000000 34 H 4.029749 8.379375 5.261508 0.000000 35 H 4.184503 6.944467 4.112877 1.782061 0.000000 36 H 5.803622 8.053719 4.353404 2.481412 3.072132 37 H 6.512840 6.747991 5.603147 2.617522 2.794315 38 H 6.547355 4.753129 4.153739 3.632147 2.400874 39 H 8.070934 5.308625 3.328331 5.056740 4.348922 40 H 10.901011 4.483484 6.196429 10.034222 8.314641 41 H 9.739942 5.265399 4.871023 9.167533 7.491846 42 H 7.820299 7.755027 6.049734 3.883540 4.487292 43 H 8.815738 3.214282 5.078639 5.696959 4.664540 44 H 4.414239 11.691954 9.079653 7.483250 6.929424 45 H 2.775592 10.522788 7.955753 4.640564 4.633923 46 H 4.443552 8.880865 3.043189 5.309270 4.477573 47 H 2.123095 12.830031 8.412254 5.649636 6.179030 36 37 38 39 40 36 H 0.000000 37 H 2.796883 0.000000 38 H 3.761098 2.412928 0.000000 39 H 3.421725 3.861701 3.048102 0.000000 40 H 9.776347 9.451280 7.065018 7.248581 0.000000 41 H 8.831612 8.948196 6.629302 6.590154 1.742589 42 H 2.468127 2.301662 4.054878 3.630901 10.508545 43 H 5.121824 3.723749 2.292903 2.834589 6.607607 44 H 9.554187 9.348028 8.696423 10.956675 11.184691 45 H 7.010873 6.560928 6.620649 8.979660 11.214453 46 H 5.337551 6.884516 5.861640 6.004077 7.940645 47 H 7.380694 8.223060 8.569436 9.996558 12.936192 41 42 43 44 45 41 H 0.000000 42 H 9.910779 0.000000 43 H 6.579916 4.547110 0.000000 44 H 10.349972 11.239284 10.803419 0.000000 45 H 10.413333 8.406546 8.853795 3.377784 0.000000 46 H 6.405470 7.639742 7.523303 7.074421 6.529868 47 H 11.726736 9.348857 10.842141 4.828289 3.660952 46 47 46 H 0.000000 47 H 6.086387 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.697081 -1.442659 -1.737478 2 6 0 3.004045 -0.659096 1.603311 3 6 0 -0.145772 2.033934 -0.160170 4 6 0 4.305449 -1.913043 0.492207 5 6 0 5.107408 -2.926675 -0.072850 6 6 0 4.296858 -0.688042 -0.181614 7 6 0 1.147819 2.733972 0.234645 8 6 0 2.014644 3.153422 -0.972840 9 6 0 2.916409 1.920923 -1.148819 10 6 0 3.164008 1.539911 0.329988 11 7 0 5.224656 -4.151619 0.490237 12 7 0 5.797874 -2.663496 -1.199874 13 7 0 4.978714 -0.398964 -1.305033 14 7 0 3.487861 -1.878394 1.606218 15 7 0 3.442209 0.116795 0.542080 16 8 0 2.842605 4.257750 -0.657136 17 8 0 4.054617 2.194205 -1.899130 18 8 0 -5.895696 -2.748251 -1.267681 19 8 0 -4.749083 -0.853650 -2.435557 20 8 0 -0.610081 -0.105901 2.822418 21 8 0 -5.052358 0.936438 1.311771 22 8 0 -6.664651 -0.341124 -0.665204 23 8 0 -0.686222 -0.925442 0.320210 24 8 0 -3.419973 1.044049 -0.770405 25 8 0 1.965187 1.844912 1.020764 26 8 0 -0.834745 1.609374 1.044055 27 8 0 -4.363427 -1.186874 0.064981 28 8 0 -2.760839 0.073220 1.584012 29 15 0 -5.543563 -1.208240 -1.095226 30 15 0 -1.120776 0.072191 1.314070 31 15 0 -3.863939 0.326182 0.453831 32 1 0 6.272262 -1.278357 -2.645705 33 1 0 2.312398 -0.252635 2.326553 34 1 0 -0.824354 2.718349 -0.676364 35 1 0 0.040719 1.164887 -0.795284 36 1 0 0.910439 3.600294 0.863140 37 1 0 1.416630 3.343884 -1.875579 38 1 0 2.304137 1.117765 -1.594606 39 1 0 3.997784 2.131178 0.728212 40 1 0 5.705351 -4.872852 -0.026572 41 1 0 4.609924 -4.409932 1.247148 42 1 0 2.282722 5.046610 -0.591734 43 1 0 4.559570 1.347785 -1.937418 44 1 0 -5.221014 -3.237609 -1.769510 45 1 0 -4.173975 -0.066442 -2.276304 46 1 0 -0.533436 -1.047299 3.055072 47 1 0 -5.904564 0.766594 0.840375 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2016303 0.0584220 0.0524651 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4069.2225709331 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67203362 A.U. after 10 cycles Convg = 0.4241D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000139032 RMS 0.000022822 Step number 79 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.42D-01 RLast= 2.33D-02 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00121 0.00133 0.00242 0.00357 0.00461 Eigenvalues --- 0.00547 0.00686 0.00742 0.00858 0.00974 Eigenvalues --- 0.01081 0.01362 0.01937 0.02102 0.02137 Eigenvalues --- 0.02177 0.02256 0.02268 0.02398 0.02543 Eigenvalues --- 0.02800 0.02869 0.03053 0.03350 0.03460 Eigenvalues --- 0.03929 0.04298 0.04671 0.05175 0.05322 Eigenvalues --- 0.05391 0.05503 0.05637 0.05886 0.06096 Eigenvalues --- 0.06164 0.06585 0.06743 0.07001 0.07545 Eigenvalues --- 0.07803 0.09552 0.10417 0.12121 0.12940 Eigenvalues --- 0.13493 0.13779 0.13935 0.14864 0.15195 Eigenvalues --- 0.15424 0.15486 0.15807 0.15949 0.15996 Eigenvalues --- 0.16002 0.16025 0.16145 0.16217 0.16352 Eigenvalues --- 0.16558 0.16733 0.17220 0.17268 0.17965 Eigenvalues --- 0.18737 0.19155 0.20097 0.20779 0.21212 Eigenvalues --- 0.21596 0.23009 0.23388 0.23694 0.23887 Eigenvalues --- 0.24197 0.24591 0.24999 0.25037 0.25525 Eigenvalues --- 0.25940 0.26430 0.26785 0.28190 0.28967 Eigenvalues --- 0.29452 0.32177 0.33864 0.34002 0.34073 Eigenvalues --- 0.34261 0.34345 0.34562 0.35869 0.37389 Eigenvalues --- 0.38933 0.39972 0.40414 0.41158 0.43300 Eigenvalues --- 0.43644 0.44050 0.44342 0.45554 0.47872 Eigenvalues --- 0.49937 0.50912 0.51112 0.51201 0.51631 Eigenvalues --- 0.52926 0.53594 0.54713 0.55374 0.56783 Eigenvalues --- 0.60217 0.61332 0.62200 0.63611 0.65297 Eigenvalues --- 0.67950 0.75957 0.76657 0.77371 0.78570 Eigenvalues --- 0.79994 0.90533 0.95761 0.97128 0.98178 Eigenvalues --- 0.98906 0.99346 0.99773 1.00906 1.02587 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: -0.088 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 2.27866 -1.90569 0.71065 -0.26880 0.64167 DIIS coeff's: -0.63618 -0.12538 0.66633 -0.24369 -0.15177 DIIS coeff's: -0.04074 0.08570 -0.00574 0.07562 -0.12738 DIIS coeff's: 0.00226 0.09650 -0.01846 -0.01914 -0.01443 Cosine: 0.791 > 0.500 Length: 0.921 GDIIS step was calculated using 20 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00665751 RMS(Int)= 0.00001012 Iteration 2 RMS(Cart)= 0.00003067 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52801 -0.00000 0.00001 -0.00000 0.00001 2.52802 R2 2.52995 -0.00001 -0.00001 0.00002 0.00001 2.52996 R3 2.05512 -0.00000 0.00001 -0.00001 0.00000 2.05512 R4 2.47891 0.00000 0.00002 -0.00000 0.00002 2.47893 R5 2.61862 -0.00001 0.00003 -0.00001 0.00003 2.61865 R6 2.04114 -0.00001 -0.00003 0.00001 -0.00002 2.04112 R7 2.87792 -0.00001 -0.00028 0.00019 -0.00009 2.87783 R8 2.74179 -0.00000 0.00003 0.00004 0.00007 2.74186 R9 2.06608 -0.00000 -0.00003 0.00000 -0.00003 2.06605 R10 2.06438 0.00002 -0.00009 0.00007 -0.00002 2.06437 R11 2.66570 -0.00000 -0.00002 0.00000 -0.00002 2.66569 R12 2.64206 -0.00000 -0.00002 -0.00001 -0.00003 2.64203 R13 2.61211 0.00000 -0.00003 0.00000 -0.00003 2.61208 R14 2.55728 0.00001 0.00001 0.00002 0.00003 2.55732 R15 2.54671 -0.00000 0.00002 -0.00001 0.00002 2.54673 R16 2.54276 0.00000 -0.00003 0.00002 -0.00001 2.54275 R17 2.60612 -0.00001 0.00000 -0.00002 -0.00002 2.60610 R18 2.91860 0.00001 -0.00024 0.00011 -0.00013 2.91847 R19 2.72311 -0.00000 0.00011 0.00001 0.00012 2.72323 R20 2.07170 -0.00000 -0.00002 -0.00000 -0.00002 2.07168 R21 2.90502 -0.00001 -0.00001 -0.00002 -0.00003 2.90500 R22 2.67563 0.00001 0.00004 0.00002 0.00006 2.67569 R23 2.07770 0.00000 -0.00002 0.00001 -0.00002 2.07768 R24 2.92349 -0.00003 0.00013 0.00001 0.00015 2.92364 R25 2.62744 -0.00001 0.00001 0.00003 0.00004 2.62748 R26 2.08613 0.00000 0.00006 -0.00003 0.00003 2.08616 R27 2.76936 0.00001 0.00011 0.00000 0.00012 2.76947 R28 2.67740 0.00003 -0.00012 -0.00004 -0.00016 2.67724 R29 2.07299 -0.00000 0.00003 -0.00001 0.00001 2.07300 R30 1.90697 0.00000 0.00002 -0.00001 0.00001 1.90698 R31 1.90622 -0.00000 0.00002 -0.00001 0.00001 1.90623 R32 1.83220 0.00001 -0.00000 -0.00000 -0.00001 1.83220 R33 1.86391 0.00001 -0.00000 0.00002 0.00002 1.86393 R34 3.00304 0.00002 -0.00015 -0.00000 -0.00015 3.00289 R35 1.83848 0.00000 0.00001 -0.00001 0.00001 1.83849 R36 3.01967 0.00011 -0.00024 0.00005 -0.00019 3.01949 R37 1.86673 -0.00002 0.00009 -0.00003 0.00006 1.86679 R38 3.02807 0.00003 -0.00023 -0.00001 -0.00025 3.02783 R39 1.83822 -0.00002 0.00003 -0.00003 -0.00000 1.83822 R40 3.00033 0.00001 0.00006 0.00003 0.00010 3.00043 R41 1.86817 -0.00000 -0.00002 -0.00005 -0.00008 1.86809 R42 2.79887 -0.00000 0.00000 -0.00003 -0.00003 2.79884 R43 2.78494 0.00001 0.00001 -0.00002 -0.00000 2.78493 R44 2.81004 -0.00002 0.00014 -0.00001 0.00013 2.81016 R45 2.99845 0.00001 -0.00026 -0.00003 -0.00029 2.99816 R46 3.12763 -0.00014 0.00063 0.00003 0.00067 3.12830 R47 3.09940 0.00008 -0.00022 -0.00000 -0.00022 3.09918 R48 3.14097 -0.00007 0.00055 0.00003 0.00059 3.14156 R49 3.02246 0.00003 -0.00007 0.00002 -0.00004 3.02241 A1 2.24217 0.00001 0.00000 -0.00001 -0.00001 2.24216 A2 2.01932 -0.00000 0.00001 -0.00000 0.00001 2.01933 A3 2.02169 -0.00001 -0.00001 0.00001 0.00000 2.02170 A4 1.98834 0.00000 -0.00002 -0.00002 -0.00004 1.98830 A5 2.19502 0.00001 -0.00015 0.00004 -0.00011 2.19491 A6 2.09968 -0.00001 0.00018 -0.00003 0.00015 2.09983 A7 1.89936 0.00005 -0.00048 -0.00003 -0.00051 1.89885 A8 1.94104 -0.00001 0.00036 -0.00003 0.00033 1.94137 A9 1.95130 -0.00003 -0.00005 -0.00002 -0.00008 1.95122 A10 1.85492 -0.00002 0.00027 -0.00005 0.00022 1.85514 A11 1.90797 0.00000 -0.00010 0.00014 0.00005 1.90802 A12 1.90653 0.00001 0.00001 -0.00001 -0.00000 1.90653 A13 2.02643 0.00000 -0.00004 0.00001 -0.00004 2.02639 A14 2.31462 0.00000 0.00005 0.00001 0.00006 2.31468 A15 1.94209 -0.00000 -0.00000 -0.00002 -0.00002 1.94207 A16 2.13295 0.00001 -0.00001 -0.00000 -0.00002 2.13294 A17 2.07823 -0.00000 0.00000 0.00001 0.00001 2.07824 A18 2.07185 -0.00000 0.00002 -0.00001 0.00001 2.07186 A19 2.19876 0.00000 0.00008 -0.00001 0.00007 2.19883 A20 1.83613 0.00000 0.00002 0.00001 0.00003 1.83616 A21 2.24821 -0.00000 -0.00010 -0.00000 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0.00001 -0.00002 -0.00011 -0.00012 2.07452 A78 1.82838 0.00000 0.00005 -0.00002 0.00002 1.82840 A79 1.76726 0.00003 -0.00001 -0.00003 -0.00004 1.76722 A80 1.91887 0.00001 0.00007 0.00007 0.00014 1.91901 A81 2.04002 -0.00000 -0.00026 -0.00002 -0.00028 2.03974 A82 1.80458 -0.00006 0.00023 0.00013 0.00036 1.80494 D1 -0.00288 -0.00000 -0.00002 0.00002 0.00000 -0.00288 D2 -3.14159 0.00000 0.00000 0.00005 0.00006 -3.14153 D3 0.00015 0.00000 -0.00003 0.00012 0.00010 0.00024 D4 3.13885 -0.00000 -0.00005 0.00010 0.00004 3.13889 D5 0.01117 -0.00001 -0.00004 -0.00002 -0.00006 0.01111 D6 3.13470 -0.00000 0.00052 -0.00035 0.00016 3.13486 D7 -0.01423 0.00001 -0.00003 0.00010 0.00007 -0.01416 D8 -3.04942 0.00000 0.00119 -0.00034 0.00085 -3.04857 D9 -3.13885 0.00000 -0.00055 0.00041 -0.00014 -3.13899 D10 0.10915 -0.00000 0.00067 -0.00003 0.00064 0.10979 D11 3.07764 0.00002 0.00154 0.00042 0.00196 3.07960 D12 1.00989 0.00003 0.00146 0.00040 0.00186 1.01175 D13 -1.03924 0.00001 0.00164 0.00040 0.00204 -1.03720 D14 -1.16797 0.00002 0.00179 0.00032 0.00211 -1.16586 D15 3.04747 0.00003 0.00171 0.00030 0.00201 3.04948 D16 0.99834 0.00001 0.00189 0.00030 0.00219 1.00053 D17 0.96839 0.00000 0.00202 0.00027 0.00229 0.97068 D18 -1.09936 0.00001 0.00194 0.00025 0.00219 -1.09717 D19 3.13470 -0.00001 0.00212 0.00025 0.00237 3.13707 D20 -2.06996 0.00001 -0.00439 -0.00040 -0.00480 -2.07476 D21 2.12134 0.00000 -0.00471 -0.00033 -0.00504 2.11630 D22 0.06570 0.00000 -0.00482 -0.00036 -0.00518 0.06052 D23 3.12106 0.00000 -0.00002 -0.00010 -0.00012 3.12094 D24 -0.00209 0.00000 -0.00018 0.00011 -0.00007 -0.00216 D25 -0.03205 -0.00000 0.00064 -0.00046 0.00018 -0.03187 D26 3.12799 -0.00000 0.00048 -0.00025 0.00024 3.12822 D27 -0.00075 -0.00000 0.00014 0.00005 0.00019 -0.00055 D28 3.12808 -0.00000 0.00041 -0.00015 0.00026 3.12834 D29 -3.13324 0.00000 -0.00038 0.00033 -0.00005 -3.13329 D30 -0.00441 0.00000 -0.00012 0.00013 0.00001 -0.00440 D31 -3.13439 0.00001 -0.00054 0.00027 -0.00027 -3.13466 D32 -0.00390 0.00000 0.00010 -0.00007 0.00003 -0.00387 D33 2.99277 -0.00001 0.00010 -0.00020 -0.00010 2.99267 D34 0.18176 0.00001 -0.00027 0.00049 0.00022 0.18198 D35 -0.16721 -0.00000 0.00026 -0.00041 -0.00015 -0.16736 D36 -2.97822 0.00001 -0.00011 0.00028 0.00017 -2.97805 D37 0.00371 0.00000 0.00013 -0.00014 -0.00002 0.00369 D38 -3.12009 -0.00000 -0.00003 0.00006 0.00003 -3.12005 D39 0.00169 0.00000 -0.00004 -0.00016 -0.00020 0.00150 D40 -3.12409 0.00000 -0.00037 0.00009 -0.00028 -3.12437 D41 0.01048 -0.00000 0.00008 -0.00013 -0.00005 0.01043 D42 3.04426 0.00001 -0.00108 0.00033 -0.00075 3.04350 D43 3.13882 -0.00001 0.00036 -0.00034 0.00002 3.13884 D44 -0.11059 0.00001 -0.00080 0.00012 -0.00069 -0.11128 D45 -1.59293 0.00000 0.00063 -0.00004 0.00060 -1.59233 D46 2.68795 -0.00001 0.00069 -0.00008 0.00060 2.68855 D47 0.48718 -0.00000 0.00085 -0.00015 0.00070 0.48789 D48 0.51314 -0.00000 0.00065 0.00011 0.00075 0.51389 D49 -1.48917 -0.00001 0.00070 0.00006 0.00076 -1.48841 D50 2.59325 -0.00000 0.00086 -0.00000 0.00086 2.59411 D51 2.53972 0.00001 0.00065 -0.00011 0.00054 2.54026 D52 0.53742 0.00000 0.00071 -0.00016 0.00055 0.53797 D53 -1.66335 0.00001 0.00087 -0.00022 0.00065 -1.66270 D54 2.01058 -0.00003 -0.00106 -0.00016 -0.00122 2.00936 D55 -0.13633 0.00001 -0.00139 -0.00012 -0.00151 -0.13784 D56 -2.20368 -0.00000 -0.00138 0.00001 -0.00137 -2.20505 D57 -0.66000 -0.00001 0.00030 -0.00007 0.00022 -0.65978 D58 -2.81830 0.00000 0.00047 -0.00014 0.00032 -2.81797 D59 1.29479 -0.00000 0.00054 -0.00016 0.00038 1.29517 D60 1.38738 -0.00000 0.00010 0.00003 0.00013 1.38751 D61 -0.77091 0.00001 0.00027 -0.00004 0.00023 -0.77068 D62 -2.94101 -0.00000 0.00034 -0.00005 0.00028 -2.94072 D63 -2.75522 -0.00000 0.00010 0.00005 0.00015 -2.75507 D64 1.36967 0.00001 0.00027 -0.00002 0.00025 1.36992 D65 -0.80042 -0.00000 0.00034 -0.00003 0.00031 -0.80011 D66 -1.26057 0.00001 -0.00114 0.00000 -0.00114 -1.26171 D67 3.08988 0.00001 -0.00115 0.00002 -0.00114 3.08874 D68 0.95066 0.00000 -0.00124 0.00002 -0.00121 0.94945 D69 2.66843 0.00002 -0.00078 0.00001 -0.00077 2.66766 D70 0.60822 0.00001 -0.00113 0.00002 -0.00111 0.60711 D71 -1.47461 0.00000 -0.00121 -0.00002 -0.00123 -1.47585 D72 -1.49399 0.00002 -0.00093 0.00010 -0.00083 -1.49482 D73 2.72899 0.00001 -0.00129 0.00012 -0.00117 2.72782 D74 0.64616 0.00000 -0.00137 0.00008 -0.00130 0.64486 D75 0.70669 0.00002 -0.00107 0.00020 -0.00087 0.70582 D76 -1.35351 0.00001 -0.00143 0.00021 -0.00122 -1.35473 D77 2.84683 -0.00000 -0.00151 0.00017 -0.00134 2.84550 D78 3.12828 0.00000 -0.00178 -0.00006 -0.00184 3.12644 D79 1.12537 0.00000 -0.00167 -0.00016 -0.00183 1.12354 D80 -1.02942 0.00001 -0.00166 -0.00019 -0.00185 -1.03127 D81 -2.47469 -0.00001 0.00136 0.00076 0.00212 -2.47258 D82 0.79607 -0.00002 0.00280 0.00022 0.00301 0.79909 D83 -0.42739 -0.00001 0.00176 0.00072 0.00248 -0.42491 D84 2.84338 -0.00002 0.00319 0.00018 0.00337 2.84675 D85 1.66296 0.00001 0.00188 0.00068 0.00256 1.66552 D86 -1.34946 -0.00000 0.00332 0.00014 0.00346 -1.34600 D87 -0.30134 -0.00001 0.00157 0.00008 0.00165 -0.29969 D88 -2.43727 0.00003 0.00151 0.00012 0.00163 -2.43564 D89 1.77157 0.00000 0.00146 0.00021 0.00167 1.77324 D90 0.56302 0.00005 0.00052 0.00127 0.00179 0.56482 D91 2.87296 0.00003 0.00068 0.00145 0.00213 2.87509 D92 -1.31882 0.00006 0.00058 0.00124 0.00182 -1.31700 D93 -2.73133 -0.00001 -0.00120 0.00001 -0.00119 -2.73252 D94 1.28121 0.00000 -0.00142 -0.00008 -0.00149 1.27972 D95 -0.83717 -0.00002 -0.00137 0.00009 -0.00128 -0.83845 D96 -0.59656 -0.00003 -0.00493 -0.00351 -0.00845 -0.60500 D97 -2.91124 -0.00002 -0.00464 -0.00334 -0.00798 -2.91922 D98 1.55089 -0.00005 -0.00523 -0.00356 -0.00880 1.54209 D99 1.31787 -0.00001 0.00095 -0.00020 0.00075 1.31862 D100 -0.83291 -0.00003 0.00084 -0.00021 0.00063 -0.83229 D101 -2.70494 0.00002 0.00058 -0.00033 0.00025 -2.70469 D102 2.29194 0.00009 0.00624 0.00073 0.00697 2.29891 D103 -0.00756 0.00007 0.00615 0.00087 0.00702 -0.00054 D104 -2.20477 0.00007 0.00640 0.00062 0.00702 -2.19775 D105 -3.10946 -0.00002 -0.00016 -0.00000 -0.00016 -3.10962 D106 1.28916 -0.00002 -0.00012 -0.00009 -0.00021 1.28895 D107 -0.94479 -0.00001 -0.00013 -0.00013 -0.00026 -0.94504 D108 1.28473 0.00002 0.00036 0.00006 0.00042 1.28515 D109 -0.96339 0.00000 0.00031 0.00016 0.00046 -0.96292 D110 3.12917 0.00003 0.00044 0.00006 0.00050 3.12967 D111 3.06176 0.00001 -0.00048 -0.00022 -0.00070 3.06106 D112 -1.02366 0.00003 0.00002 -0.00011 -0.00009 -1.02375 D113 1.23609 0.00002 0.00005 0.00020 0.00025 1.23634 D114 -2.65855 -0.00001 -0.00197 -0.00020 -0.00217 -2.66072 D115 -0.37645 0.00003 -0.00218 -0.00038 -0.00256 -0.37901 D116 1.73402 -0.00000 -0.00208 -0.00021 -0.00229 1.73173 Item Value Threshold Converged? Maximum Force 0.000139 0.002500 YES RMS Force 0.000023 0.001667 YES Maximum Displacement 0.036915 0.010000 NO RMS Displacement 0.006660 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362026 0.000000 3 C 6.980956 4.500768 0.000000 4 C 2.670117 2.121480 5.983932 0.000000 5 C 2.306747 3.517911 7.225713 1.410620 0.000000 6 C 2.225008 2.204123 5.210011 1.398102 2.383287 7 C 6.483740 4.101877 1.522880 5.624259 6.915250 8 C 5.939446 4.705993 2.565477 5.750126 6.880866 9 C 4.404424 3.772986 3.219558 4.395742 5.427733 10 C 4.425050 2.546459 3.381522 3.640245 4.887425 11 N 3.539011 4.285801 8.217072 2.419947 1.353273 12 N 1.337772 4.436329 7.647806 2.377744 1.347669 13 N 1.338797 3.524951 5.788077 2.444569 2.814999 14 N 4.031230 1.311791 5.621782 1.382254 2.557565 15 N 3.565434 1.385730 4.126664 2.206337 3.523287 16 O 6.465532 5.414503 3.758169 6.445264 7.555502 17 O 3.993883 4.638313 4.548852 4.759451 5.537850 18 O 11.669372 9.576125 7.551761 10.380540 11.065372 19 O 10.474824 8.733564 5.880840 9.564824 10.336490 20 O 7.913992 3.868290 3.701659 5.748821 7.019450 21 O 11.428414 8.223084 5.236611 9.822179 10.963912 22 O 12.452814 9.934334 6.949732 11.140656 12.066144 23 O 6.734967 3.913264 3.046513 5.094325 6.147168 24 O 9.496550 7.052481 3.467431 8.364957 9.430742 25 O 5.687524 2.773142 2.426256 4.459088 5.817654 26 O 7.730870 4.492707 1.450928 6.257040 7.560929 27 O 10.224040 7.543177 5.305154 8.710024 9.632010 28 O 9.220845 5.816944 3.702844 7.429104 8.591629 29 P 11.256025 8.975444 6.357699 9.996970 10.834043 30 P 7.631003 4.202529 2.640573 5.843172 7.058616 31 P 9.969322 7.033544 4.132827 8.473259 9.561004 32 H 1.087524 5.396187 7.640210 3.757375 3.270099 33 H 5.421135 1.080113 4.173677 3.177097 4.551870 34 H 7.808603 5.588031 1.093306 7.007656 8.209750 35 H 6.300720 4.220339 1.092416 5.411938 6.550935 36 H 7.423834 4.803571 2.148428 6.485794 7.816625 37 H 6.424362 5.534935 2.664936 6.448879 7.496643 38 H 4.255251 3.723522 2.983049 4.188956 5.151655 39 H 4.659303 3.089714 4.238951 4.061716 5.237915 40 H 3.833239 5.264004 9.053207 3.315004 2.036496 41 H 4.346791 4.095692 8.130448 2.626186 2.046917 42 H 7.421229 6.156677 3.894223 7.328644 8.474898 43 H 3.019998 4.356832 5.076514 4.074239 4.695357 44 H 11.055980 9.246615 7.482679 9.871944 10.464185 45 H 9.971505 8.171123 5.001694 9.100333 9.951382 46 H 7.898766 3.867550 4.474581 5.571567 6.747067 47 H 12.090113 9.057416 5.977613 10.565329 11.655148 6 7 8 9 10 6 C 0.000000 7 C 4.669232 0.000000 8 C 4.538035 1.544387 0.000000 9 C 3.106459 2.388053 1.537258 0.000000 10 C 2.550950 2.345192 2.371162 1.547122 0.000000 11 N 3.648055 8.006376 8.112428 6.700202 6.055049 12 N 2.681799 7.267941 6.943215 5.415551 5.190512 13 N 1.345567 5.183358 4.639060 3.108712 3.117938 14 N 2.295119 5.350364 5.842732 4.727480 3.663302 15 N 1.379090 3.493691 3.681449 2.527881 1.465543 16 O 5.177062 2.447218 1.415914 2.389160 2.909594 17 O 3.364172 3.645972 2.437096 1.390405 2.488025 18 O 10.448581 9.043424 9.861913 9.961558 10.142241 19 O 9.312231 7.389818 7.980645 8.236648 8.705004 20 O 5.798793 4.230259 5.656117 5.695125 4.824860 21 O 9.610242 6.544515 7.747504 8.396111 8.299219 22 O 10.973770 8.438166 9.350855 9.846308 10.051437 23 O 5.018413 4.095154 5.062665 4.824508 4.573985 24 O 7.926465 4.965736 5.822887 6.398698 6.687297 25 O 3.647065 1.441071 2.385116 2.370402 1.416732 26 O 5.756032 2.418312 3.817017 4.356808 4.062827 27 O 8.676936 6.760929 7.776729 8.001371 8.007240 28 O 7.322009 4.917630 6.230953 6.567916 6.235361 29 P 9.890586 7.872010 8.715715 9.008956 9.234500 30 P 5.678745 3.661970 4.957782 5.082140 4.639565 31 P 8.249169 5.561353 6.671691 7.143144 7.132003 32 H 3.212837 7.118175 6.370048 4.873068 5.143073 33 H 3.227810 3.826673 4.750802 4.142870 2.815829 34 H 6.169440 2.172657 2.886871 3.852581 4.278003 35 H 4.680918 2.178989 2.808605 2.994335 3.339206 36 H 5.563537 1.096285 2.188466 3.300422 3.100084 37 H 5.237075 2.212929 1.099461 2.191450 3.342589 38 H 3.038687 2.701228 2.148119 1.103949 2.149958 39 H 2.975683 2.955334 2.806332 2.176403 1.096986 40 H 4.418163 8.871983 8.884994 7.429444 6.906976 41 H 3.998913 8.003023 8.298653 6.977642 6.191312 42 H 6.092108 2.705783 1.949687 3.237543 3.731979 43 H 2.701102 4.275301 3.266139 1.910720 2.668667 44 H 9.970806 8.948081 9.673646 9.640968 9.865990 45 H 8.737603 6.505838 7.081391 7.433832 7.939203 46 H 5.852094 5.017350 6.365541 6.213559 5.291310 47 H 10.357102 7.345132 8.462145 9.111769 9.116309 11 12 13 14 15 11 N 0.000000 12 N 2.323723 0.000000 13 N 4.167269 2.410437 0.000000 14 N 3.070766 3.718431 3.589789 0.000000 15 N 4.625921 4.038960 2.457299 2.261683 0.000000 16 O 8.815255 7.544966 5.163635 6.572417 4.352902 17 O 6.881020 5.208207 2.816468 5.403340 3.263728 18 O 11.343488 11.689522 11.117987 9.847980 9.926587 19 O 10.897331 10.762541 9.791404 9.222867 8.757386 20 O 7.490447 8.004101 6.969898 4.642998 4.669374 21 O 11.504957 11.710371 10.455709 9.003469 8.572136 22 O 12.539185 12.686044 11.655873 10.515940 10.184872 23 O 6.740082 6.890424 5.924070 4.469174 4.265107 24 O 10.163875 9.943075 8.534187 7.865117 7.042305 25 O 6.846457 6.320909 4.419030 4.065536 2.323351 26 O 8.381469 8.205849 6.586430 5.582518 4.557723 27 O 10.048081 10.347155 9.473537 8.031123 7.925621 28 O 9.110346 9.416514 8.281847 6.553913 6.295534 29 P 11.273995 11.431134 10.548816 9.447290 9.222920 30 P 7.674989 7.862486 6.663042 5.017782 4.633241 31 P 10.136593 10.251505 9.045862 7.763600 7.309529 32 H 4.380362 2.057698 2.060107 5.117792 4.485208 33 H 5.201450 5.513293 4.507678 2.131533 2.144226 34 H 9.226297 8.549286 6.617274 6.700682 5.141585 35 H 7.533843 6.926033 5.205638 5.182539 3.798775 36 H 8.879934 8.208944 6.103257 6.100362 4.318453 37 H 8.734229 7.467144 5.199692 6.608780 4.512166 38 H 6.375624 5.164952 3.090461 4.540474 2.619315 39 H 6.404439 5.469619 3.387708 4.136445 2.097808 40 H 1.009131 2.503314 4.709390 4.068204 5.508329 41 H 1.008733 3.232517 4.768371 2.792265 4.727768 42 H 9.717961 8.495187 6.117779 7.365469 5.190273 43 H 6.047944 4.262275 1.904391 4.910375 2.985043 44 H 10.720528 11.041044 10.587614 9.430325 9.562855 45 H 10.609028 10.352519 9.199084 8.770228 8.111763 46 H 7.054644 7.826745 7.084544 4.380903 4.868866 47 H 12.178564 12.367796 11.154659 9.792439 9.375544 16 17 18 19 20 16 O 0.000000 17 O 2.696117 0.000000 18 O 11.205568 11.114686 0.000000 19 O 9.307708 9.313398 2.503577 0.000000 20 O 6.569020 7.035632 7.187311 6.732658 0.000000 21 O 8.785778 9.735320 4.576384 4.164149 4.807000 22 O 10.551224 11.072038 2.597768 2.658259 6.991734 23 O 6.348222 6.098190 5.738920 4.907144 2.634576 24 O 7.029845 7.636224 4.555916 2.852878 4.703187 25 O 3.066483 3.607337 9.383613 8.011060 3.709211 26 O 4.839801 5.737263 7.066239 5.785545 2.479605 27 O 9.053543 9.274543 2.561709 2.552130 4.781503 28 O 7.343529 7.944159 5.091625 4.579134 2.488494 29 P 10.008855 10.202171 1.589061 1.597843 6.395950 30 P 6.094121 6.455502 6.115795 5.297584 1.602256 31 P 7.847776 8.464474 4.067325 3.243944 4.047808 32 H 6.808475 4.187384 12.327140 11.020102 8.885181 33 H 5.434785 5.184776 9.295984 8.528160 2.979396 34 H 3.977205 5.055890 7.468380 5.577630 4.500854 35 H 4.176509 4.288770 7.114976 5.438384 3.891266 36 H 2.544887 4.415075 9.541850 7.911829 4.461711 37 H 2.086425 2.877840 9.522477 7.461751 6.176103 38 H 3.320924 2.077418 9.058558 7.354565 5.442427 39 H 2.789557 2.628173 11.203631 9.756583 5.545685 40 H 9.589545 7.494934 11.857566 11.449742 8.427349 41 H 9.048836 7.336308 10.927999 10.660991 6.962902 42 H 0.969557 3.603080 11.307304 9.347621 6.829155 43 H 3.612643 0.986349 11.236861 9.561350 7.188663 44 H 11.052568 10.734589 0.972885 2.520521 7.220881 45 H 8.384301 8.524481 3.342862 0.987861 6.220658 46 H 7.314235 7.509668 7.092311 6.923543 0.972742 47 H 9.531854 10.421983 4.098473 3.833418 5.720629 21 22 23 24 25 21 O 0.000000 22 O 2.853353 0.000000 23 O 4.848429 6.084897 0.000000 24 O 2.647969 3.529280 3.542064 0.000000 25 O 7.086534 9.059207 3.899829 5.727499 0.000000 26 O 4.282632 6.381755 2.640187 3.208472 2.810452 27 O 2.556835 2.558225 3.692234 2.562303 7.081180 28 O 2.463782 4.524703 2.626225 2.630446 5.083342 29 P 3.261410 1.481082 5.064353 3.112431 8.373861 30 P 4.026158 5.900697 1.473723 3.251946 3.575454 31 P 1.587758 3.088915 3.417146 1.487074 6.051222 32 H 12.202796 13.116234 7.581976 10.138629 6.461704 33 H 7.533832 9.461412 3.663170 6.638099 2.495327 34 H 4.994319 6.582640 3.779258 3.079418 3.380301 35 H 5.512954 6.865112 2.478507 3.455791 2.731030 36 H 6.546453 8.670416 4.829414 5.280496 2.053898 37 H 7.596087 8.949759 5.244474 5.456213 3.307205 38 H 7.909356 9.123072 4.101886 5.774524 2.736631 39 H 9.151112 11.029822 5.609745 7.639430 2.073355 40 H 12.307347 13.190500 7.525482 10.901327 7.760624 41 H 11.051532 12.139673 6.408902 9.914143 6.795594 42 H 8.617555 10.434511 6.733266 6.959271 3.598851 43 H 10.153415 11.411334 6.152179 8.061629 3.965582 44 H 5.190517 3.419778 5.497009 4.750967 9.226940 45 H 3.827650 2.978461 4.431410 2.017065 7.217882 46 H 5.228638 7.202406 2.745142 5.227059 4.345375 47 H 0.988553 2.018101 5.509242 2.974285 7.948376 26 27 28 29 30 26 O 0.000000 27 O 4.607262 0.000000 28 O 2.523293 2.542605 0.000000 29 P 5.889372 1.655423 4.070338 0.000000 30 P 1.586559 3.694945 1.662440 5.195756 0.000000 31 P 3.343537 1.640013 1.599392 2.752391 2.886068 32 H 8.516223 10.976160 10.074046 11.911524 8.504577 33 H 3.872029 7.107791 5.141751 8.617314 3.594305 34 H 2.047075 5.312439 3.976888 6.141945 3.322709 35 H 2.085046 5.058144 3.831888 6.065059 2.644367 36 H 2.652120 7.162912 5.141451 8.277152 4.096077 37 H 4.074486 7.586307 6.331403 8.338710 5.228399 38 H 4.131420 7.239991 6.072196 8.188170 4.618693 39 H 4.871370 9.017575 7.121537 10.265852 5.552884 40 H 9.273127 10.726429 9.947244 11.878148 8.543726 41 H 8.120608 9.610916 8.643636 10.900332 7.282541 42 H 4.919667 9.128462 7.408751 10.020442 6.322929 43 H 6.169973 9.483888 8.226040 10.443986 6.674070 44 H 7.114099 2.881370 5.315400 2.162692 6.102522 45 H 4.996726 2.603076 4.113428 2.138691 4.714324 46 H 3.345400 4.857868 2.891006 6.505265 2.151877 47 H 5.146357 2.605958 3.303955 2.788951 4.857426 31 32 33 34 35 31 P 0.000000 32 H 10.722355 0.000000 33 H 6.479892 6.438648 0.000000 34 H 4.021616 8.380359 5.257659 0.000000 35 H 4.179030 6.947119 4.105285 1.782039 0.000000 36 H 5.800747 8.054192 4.353463 2.482349 3.071999 37 H 6.504859 6.750054 5.601720 2.616636 2.796696 38 H 6.542859 4.755858 4.152034 3.630355 2.401074 39 H 8.070759 5.304923 3.330846 5.057035 4.347826 40 H 10.906307 4.483521 6.196412 10.033353 8.313278 41 H 9.744849 5.265402 4.870977 9.165654 7.488501 42 H 7.814713 7.754286 6.051083 3.884435 4.488775 43 H 8.812408 3.214349 5.078480 5.696008 4.665139 44 H 4.413547 11.683253 9.070149 7.470875 6.917321 45 H 2.775651 10.513075 7.946243 4.627531 4.622957 46 H 4.440028 8.909122 3.062961 5.310315 4.483342 47 H 2.123117 12.831319 8.415736 5.642574 6.174259 36 37 38 39 40 36 H 0.000000 37 H 2.796562 0.000000 38 H 3.761328 2.412911 0.000000 39 H 3.423246 3.862333 3.048031 0.000000 40 H 9.777007 9.451863 7.065760 7.246807 0.000000 41 H 8.832154 8.948055 6.629172 6.589368 1.742588 42 H 2.468692 2.301234 4.054814 3.632505 10.508707 43 H 5.121612 3.724365 2.293702 2.832402 6.607418 44 H 9.546027 9.332881 8.681820 10.946915 11.179625 45 H 7.001197 6.543204 6.604685 8.968146 11.209207 46 H 5.343024 6.894983 5.880195 6.023599 7.969179 47 H 7.380060 8.214202 8.564455 9.998511 12.942435 41 42 43 44 45 41 H 0.000000 42 H 9.911263 0.000000 43 H 6.579640 4.546468 0.000000 44 H 10.344441 11.227047 10.789333 0.000000 45 H 10.407966 8.391636 8.838031 3.378653 0.000000 46 H 6.432509 7.649277 7.545253 7.071684 6.529268 47 H 11.733468 9.343821 10.838361 4.827944 3.661014 46 47 46 H 0.000000 47 H 6.080903 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.699357 -1.439361 -1.737397 2 6 0 3.004348 -0.657398 1.602173 3 6 0 -0.149065 2.029328 -0.156920 4 6 0 4.308065 -1.910187 0.492435 5 6 0 5.112078 -2.922843 -0.071424 6 6 0 4.297422 -0.685872 -0.182569 7 6 0 1.144118 2.732512 0.233431 8 6 0 2.007756 3.150881 -0.976622 9 6 0 2.910764 1.919274 -1.152355 10 6 0 3.161877 1.540922 0.326623 11 7 0 5.231542 -4.146999 0.492949 12 7 0 5.802333 -2.659469 -1.198542 13 7 0 4.978891 -0.396602 -1.306166 14 7 0 3.490310 -1.875847 1.606314 15 7 0 3.441337 0.118217 0.540237 16 8 0 2.834921 4.256876 -0.664554 17 8 0 4.047184 2.192889 -1.905290 18 8 0 -5.886585 -2.752431 -1.272600 19 8 0 -4.735875 -0.858898 -2.438061 20 8 0 -0.619418 -0.098842 2.835059 21 8 0 -5.057265 0.936764 1.305259 22 8 0 -6.659889 -0.344945 -0.677275 23 8 0 -0.688291 -0.928384 0.335437 24 8 0 -3.416014 1.042314 -0.770046 25 8 0 1.964808 1.846726 1.019904 26 8 0 -0.835400 1.608919 1.050306 27 8 0 -4.361435 -1.188029 0.064905 28 8 0 -2.766145 0.076135 1.588643 29 15 0 -5.536364 -1.211969 -1.101026 30 15 0 -1.124845 0.073252 1.324379 31 15 0 -3.864725 0.325905 0.453394 32 1 0 6.274415 -1.274885 -2.645673 33 1 0 2.312035 -0.251510 2.325085 34 1 0 -0.829353 2.710541 -0.675067 35 1 0 0.037795 1.157855 -0.788576 36 1 0 0.906520 3.599760 0.860542 37 1 0 1.407565 3.339036 -1.878388 38 1 0 2.298714 1.114601 -1.595751 39 1 0 3.996529 2.133069 0.721713 40 1 0 5.713653 -4.867859 -0.023071 41 1 0 4.616983 -4.405728 1.249863 42 1 0 2.274243 5.045268 -0.600376 43 1 0 4.554152 1.347590 -1.941852 44 1 0 -5.208530 -3.242606 -1.769062 45 1 0 -4.162936 -0.070316 -2.277598 46 1 0 -0.551388 -1.039088 3.074928 47 1 0 -5.907353 0.765057 0.830808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2014260 0.0584321 0.0525039 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4069.1169003196 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67203591 A.U. after 9 cycles Convg = 0.9711D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000270227 RMS 0.000027545 Step number 80 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.73D+00 RLast= 2.48D-02 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00110 0.00130 0.00245 0.00360 0.00451 Eigenvalues --- 0.00515 0.00577 0.00739 0.00760 0.00872 Eigenvalues --- 0.01054 0.01356 0.01937 0.02102 0.02126 Eigenvalues --- 0.02155 0.02233 0.02257 0.02395 0.02524 Eigenvalues --- 0.02796 0.02867 0.03044 0.03353 0.03463 Eigenvalues --- 0.03931 0.04281 0.04670 0.05129 0.05323 Eigenvalues --- 0.05397 0.05502 0.05640 0.05861 0.06089 Eigenvalues --- 0.06179 0.06570 0.06772 0.06983 0.07549 Eigenvalues --- 0.07807 0.09553 0.10399 0.12123 0.12936 Eigenvalues --- 0.13499 0.13843 0.13965 0.14859 0.15192 Eigenvalues --- 0.15415 0.15470 0.15805 0.15950 0.15995 Eigenvalues --- 0.16002 0.16020 0.16153 0.16218 0.16377 Eigenvalues --- 0.16569 0.16729 0.17150 0.17275 0.17956 Eigenvalues --- 0.18731 0.19138 0.20106 0.20754 0.21215 Eigenvalues --- 0.21519 0.23086 0.23385 0.23694 0.23890 Eigenvalues --- 0.24184 0.24575 0.25003 0.25035 0.25585 Eigenvalues --- 0.26219 0.26425 0.26729 0.28183 0.28927 Eigenvalues --- 0.29415 0.32113 0.33904 0.34031 0.34095 Eigenvalues --- 0.34259 0.34360 0.34555 0.35995 0.37411 Eigenvalues --- 0.39065 0.39936 0.40422 0.41145 0.43301 Eigenvalues --- 0.43623 0.44052 0.44341 0.45594 0.47898 Eigenvalues --- 0.49913 0.50868 0.51111 0.51196 0.51645 Eigenvalues --- 0.52886 0.53570 0.54696 0.55453 0.56781 Eigenvalues --- 0.60215 0.61331 0.62228 0.64384 0.67812 Eigenvalues --- 0.68779 0.75966 0.76563 0.77334 0.78570 Eigenvalues --- 0.79950 0.91708 0.95488 0.97150 0.98648 Eigenvalues --- 0.98887 0.99413 0.99809 1.00947 1.03849 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 3.23901 -3.50170 0.50210 0.91238 -0.58287 DIIS coeff's: 0.01243 0.49733 0.04009 -0.05758 -0.11963 DIIS coeff's: -0.07041 0.14350 -0.02631 0.05841 -0.04246 DIIS coeff's: -0.05693 0.10193 -0.07107 0.02202 0.00788 DIIS coeff's: -0.00814 Cosine: 0.724 > 0.500 Length: 1.513 GDIIS step was calculated using 21 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00401766 RMS(Int)= 0.00000695 Iteration 2 RMS(Cart)= 0.00001083 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52802 -0.00000 -0.00000 -0.00001 -0.00001 2.52801 R2 2.52996 -0.00001 -0.00001 -0.00000 -0.00001 2.52995 R3 2.05512 -0.00000 -0.00001 -0.00000 -0.00001 2.05512 R4 2.47893 -0.00000 0.00002 -0.00003 -0.00001 2.47892 R5 2.61865 -0.00000 -0.00001 0.00003 0.00003 2.61868 R6 2.04112 -0.00001 -0.00002 0.00001 -0.00001 2.04111 R7 2.87783 -0.00001 -0.00002 0.00006 0.00004 2.87786 R8 2.74186 -0.00001 -0.00014 0.00003 -0.00011 2.74175 R9 2.06605 0.00000 -0.00002 0.00001 -0.00001 2.06604 R10 2.06437 0.00002 -0.00001 0.00005 0.00004 2.06441 R11 2.66569 -0.00000 -0.00004 0.00001 -0.00004 2.66565 R12 2.64203 -0.00000 0.00002 -0.00001 0.00001 2.64204 R13 2.61208 0.00000 -0.00001 -0.00000 -0.00001 2.61207 R14 2.55732 0.00001 0.00012 -0.00000 0.00011 2.55743 R15 2.54673 -0.00000 -0.00000 -0.00001 -0.00001 2.54672 R16 2.54275 0.00001 -0.00001 0.00004 0.00003 2.54278 R17 2.60610 -0.00001 -0.00004 0.00002 -0.00002 2.60608 R18 2.91847 0.00002 0.00005 -0.00001 0.00005 2.91852 R19 2.72323 -0.00003 -0.00007 0.00001 -0.00006 2.72318 R20 2.07168 -0.00000 -0.00001 -0.00001 -0.00002 2.07166 R21 2.90500 -0.00001 0.00009 -0.00008 0.00001 2.90501 R22 2.67569 -0.00000 0.00006 -0.00005 0.00001 2.67570 R23 2.07768 0.00000 0.00000 0.00001 0.00001 2.07769 R24 2.92364 -0.00004 0.00000 -0.00005 -0.00005 2.92358 R25 2.62748 -0.00002 0.00005 -0.00007 -0.00002 2.62746 R26 2.08616 0.00000 0.00003 -0.00002 0.00000 2.08616 R27 2.76947 0.00001 0.00010 -0.00002 0.00008 2.76955 R28 2.67724 0.00003 0.00001 -0.00002 -0.00001 2.67722 R29 2.07300 -0.00000 -0.00003 0.00002 -0.00001 2.07299 R30 1.90698 -0.00000 0.00002 -0.00000 0.00002 1.90700 R31 1.90623 -0.00000 0.00002 0.00000 0.00002 1.90625 R32 1.83220 0.00001 0.00001 0.00000 0.00001 1.83221 R33 1.86393 0.00001 0.00002 0.00002 0.00004 1.86397 R34 3.00289 0.00006 -0.00012 0.00004 -0.00008 3.00281 R35 1.83849 0.00000 -0.00000 0.00002 0.00001 1.83850 R36 3.01949 0.00014 0.00005 0.00007 0.00012 3.01960 R37 1.86679 -0.00004 0.00001 -0.00008 -0.00007 1.86671 R38 3.02783 0.00006 -0.00010 0.00002 -0.00008 3.02775 R39 1.83822 -0.00003 -0.00007 0.00003 -0.00004 1.83818 R40 3.00043 -0.00001 0.00005 -0.00001 0.00004 3.00047 R41 1.86809 0.00002 -0.00002 -0.00004 -0.00005 1.86804 R42 2.79884 0.00000 0.00001 -0.00002 -0.00001 2.79882 R43 2.78493 -0.00000 -0.00000 -0.00002 -0.00002 2.78491 R44 2.81016 -0.00004 0.00001 -0.00005 -0.00004 2.81012 R45 2.99816 0.00004 -0.00019 0.00004 -0.00015 2.99801 R46 3.12830 -0.00027 0.00010 -0.00014 -0.00003 3.12827 R47 3.09918 0.00010 0.00028 -0.00005 0.00023 3.09941 R48 3.14156 -0.00010 0.00017 -0.00004 0.00013 3.14169 R49 3.02241 0.00002 0.00003 -0.00003 0.00000 3.02241 A1 2.24216 0.00001 0.00004 -0.00003 0.00001 2.24217 A2 2.01933 -0.00000 0.00001 0.00001 0.00002 2.01934 A3 2.02170 -0.00001 -0.00005 0.00003 -0.00003 2.02167 A4 1.98830 -0.00000 -0.00001 -0.00002 -0.00003 1.98828 A5 2.19491 0.00001 -0.00003 0.00000 -0.00002 2.19489 A6 2.09983 -0.00001 0.00003 0.00002 0.00005 2.09988 A7 1.89885 0.00002 -0.00017 -0.00019 -0.00036 1.89849 A8 1.94137 -0.00001 0.00014 -0.00002 0.00012 1.94150 A9 1.95122 -0.00001 -0.00033 0.00015 -0.00018 1.95105 A10 1.85514 0.00000 0.00043 0.00001 0.00044 1.85558 A11 1.90802 -0.00000 0.00011 -0.00016 -0.00004 1.90797 A12 1.90653 0.00001 -0.00014 0.00018 0.00004 1.90657 A13 2.02639 0.00000 0.00001 0.00002 0.00002 2.02641 A14 2.31468 -0.00000 -0.00002 -0.00001 -0.00002 2.31465 A15 1.94207 -0.00000 0.00001 -0.00001 0.00000 1.94207 A16 2.13294 0.00000 0.00001 -0.00001 -0.00001 2.13293 A17 2.07824 -0.00000 -0.00001 0.00003 0.00002 2.07826 A18 2.07186 -0.00000 0.00000 -0.00001 -0.00001 2.07185 A19 2.19883 -0.00000 0.00002 -0.00007 -0.00005 2.19879 A20 1.83616 0.00000 -0.00000 -0.00000 -0.00001 1.83615 A21 2.24811 0.00000 -0.00002 0.00007 0.00005 2.24816 A22 1.98135 -0.00004 -0.00023 0.00003 -0.00021 1.98114 A23 1.91736 0.00001 0.00009 -0.00003 0.00006 1.91743 A24 1.90484 0.00002 0.00024 -0.00013 0.00011 1.90495 A25 1.85006 0.00001 -0.00002 0.00004 0.00003 1.85009 A26 1.93381 0.00000 0.00001 0.00001 0.00002 1.93383 A27 1.87286 0.00000 -0.00009 0.00008 -0.00001 1.87285 A28 1.77320 -0.00001 -0.00004 -0.00006 -0.00009 1.77311 A29 1.94507 0.00000 0.00014 -0.00009 0.00005 1.94512 A30 1.96462 0.00000 -0.00005 0.00004 -0.00002 1.96460 A31 1.88372 0.00001 -0.00002 0.00008 0.00007 1.88379 A32 1.94337 0.00000 0.00002 0.00001 0.00003 1.94340 A33 1.94551 -0.00001 -0.00005 0.00002 -0.00003 1.94548 A34 1.75381 0.00001 -0.00003 0.00007 0.00003 1.75384 A35 1.96531 0.00000 0.00011 -0.00006 0.00005 1.96536 A36 1.87991 0.00000 0.00005 -0.00010 -0.00005 1.87987 A37 2.01876 -0.00001 -0.00009 0.00003 -0.00005 2.01871 A38 1.87097 -0.00000 0.00004 -0.00008 -0.00005 1.87092 A39 1.95960 0.00001 -0.00007 0.00012 0.00005 1.95966 A40 1.99072 -0.00004 -0.00005 -0.00001 -0.00006 1.99066 A41 1.85237 0.00000 0.00007 -0.00007 -0.00000 1.85237 A42 1.91323 0.00001 -0.00006 0.00010 0.00004 1.91327 A43 1.87479 0.00002 0.00006 -0.00001 0.00006 1.87485 A44 1.90332 0.00001 -0.00004 0.00003 -0.00002 1.90331 A45 1.92850 -0.00000 0.00003 -0.00005 -0.00001 1.92849 A46 2.06588 -0.00000 -0.00021 -0.00005 -0.00027 2.06561 A47 2.08423 0.00000 -0.00023 -0.00005 -0.00028 2.08394 A48 2.08465 -0.00000 -0.00025 -0.00004 -0.00030 2.08436 A49 2.06655 -0.00000 -0.00001 -0.00001 -0.00002 2.06653 A50 1.95419 -0.00000 -0.00005 0.00007 0.00002 1.95421 A51 1.81285 -0.00000 -0.00001 0.00003 0.00002 1.81287 A52 1.84529 0.00000 0.00002 -0.00000 0.00002 1.84531 A53 2.20796 0.00002 0.00007 -0.00001 0.00007 2.20803 A54 2.22432 -0.00002 0.00002 0.00001 0.00003 2.22436 A55 1.88801 0.00001 0.00003 -0.00006 -0.00003 1.88798 A56 1.84577 -0.00001 -0.00006 0.00004 -0.00002 1.84575 A57 1.97134 -0.00001 0.00017 0.00006 0.00023 1.97157 A58 1.90819 -0.00000 -0.00012 0.00013 0.00002 1.90821 A59 1.93733 -0.00001 0.00009 0.00034 0.00043 1.93776 A60 1.89817 0.00001 0.00013 -0.00007 0.00006 1.89823 A61 1.92497 -0.00001 0.00001 -0.00002 -0.00001 1.92495 A62 2.10655 0.00005 0.00015 -0.00004 0.00011 2.10666 A63 1.97703 0.00005 -0.00007 0.00009 0.00002 1.97704 A64 2.17193 0.00005 0.00062 -0.00013 0.00049 2.17242 A65 1.80727 0.00001 0.00017 -0.00004 0.00013 1.80740 A66 2.01662 -0.00001 -0.00007 -0.00006 -0.00013 2.01649 A67 1.81985 -0.00000 -0.00006 0.00003 -0.00003 1.81982 A68 2.08299 -0.00002 -0.00003 -0.00000 -0.00004 2.08295 A69 1.80347 -0.00002 0.00002 -0.00008 -0.00005 1.80342 A70 1.90543 0.00005 -0.00002 0.00015 0.00013 1.90556 A71 2.05585 0.00002 0.00058 0.00002 0.00060 2.05645 A72 1.78164 -0.00003 -0.00093 -0.00010 -0.00103 1.78062 A73 1.73326 0.00000 0.00019 -0.00009 0.00010 1.73336 A74 2.08048 -0.00000 -0.00007 -0.00002 -0.00009 2.08039 A75 1.98265 -0.00002 -0.00045 -0.00009 -0.00054 1.98211 A76 1.77818 0.00004 0.00074 0.00029 0.00103 1.77921 A77 2.07452 0.00001 -0.00000 0.00006 0.00006 2.07458 A78 1.82840 0.00000 -0.00024 0.00006 -0.00018 1.82822 A79 1.76722 0.00002 0.00001 -0.00000 0.00000 1.76722 A80 1.91901 -0.00000 0.00023 -0.00006 0.00017 1.91918 A81 2.03974 0.00001 -0.00006 -0.00004 -0.00010 2.03963 A82 1.80494 -0.00005 0.00004 -0.00001 0.00003 1.80497 D1 -0.00288 0.00000 -0.00013 0.00014 0.00001 -0.00287 D2 -3.14153 0.00000 -0.00011 0.00020 0.00009 -3.14145 D3 0.00024 -0.00000 0.00005 -0.00021 -0.00016 0.00008 D4 3.13889 -0.00000 0.00003 -0.00027 -0.00024 3.13865 D5 0.01111 -0.00001 -0.00022 -0.00005 -0.00026 0.01084 D6 3.13486 -0.00001 -0.00003 -0.00027 -0.00030 3.13456 D7 -0.01416 0.00001 0.00047 -0.00011 0.00036 -0.01381 D8 -3.04857 -0.00000 -0.00070 -0.00012 -0.00083 -3.04939 D9 -3.13899 0.00001 0.00029 0.00010 0.00040 -3.13859 D10 0.10979 -0.00000 -0.00088 0.00010 -0.00079 0.10901 D11 3.07960 0.00001 -0.00123 0.00038 -0.00085 3.07875 D12 1.01175 0.00001 -0.00112 0.00033 -0.00079 1.01095 D13 -1.03720 -0.00001 -0.00120 0.00032 -0.00088 -1.03808 D14 -1.16586 0.00001 -0.00073 0.00027 -0.00046 -1.16632 D15 3.04948 0.00002 -0.00062 0.00022 -0.00040 3.04907 D16 1.00053 0.00000 -0.00070 0.00021 -0.00049 1.00004 D17 0.97068 0.00001 -0.00105 0.00061 -0.00044 0.97024 D18 -1.09717 0.00001 -0.00094 0.00055 -0.00039 -1.09756 D19 3.13707 -0.00000 -0.00102 0.00055 -0.00047 3.13659 D20 -2.07476 -0.00000 -0.00275 -0.00038 -0.00313 -2.07789 D21 2.11630 0.00000 -0.00307 -0.00026 -0.00333 2.11297 D22 0.06052 -0.00001 -0.00320 -0.00041 -0.00360 0.05691 D23 3.12094 0.00000 -0.00014 0.00004 -0.00011 3.12083 D24 -0.00216 -0.00000 -0.00000 -0.00012 -0.00013 -0.00228 D25 -0.03187 -0.00000 -0.00045 0.00006 -0.00039 -0.03226 D26 3.12822 -0.00001 -0.00031 -0.00010 -0.00041 3.12782 D27 -0.00055 -0.00000 -0.00008 0.00004 -0.00004 -0.00060 D28 3.12834 -0.00001 0.00015 -0.00024 -0.00008 3.12826 D29 -3.13329 0.00000 0.00016 0.00002 0.00018 -3.13311 D30 -0.00440 0.00000 0.00039 -0.00026 0.00014 -0.00426 D31 -3.13466 0.00001 0.00017 0.00016 0.00034 -3.13432 D32 -0.00387 0.00000 -0.00012 0.00019 0.00007 -0.00380 D33 2.99267 -0.00001 -0.00104 -0.00027 -0.00131 2.99136 D34 0.18198 0.00001 0.00134 0.00020 0.00154 0.18352 D35 -0.16736 -0.00000 -0.00118 -0.00011 -0.00129 -0.16865 D36 -2.97805 0.00001 0.00120 0.00036 0.00156 -2.97649 D37 0.00369 0.00000 0.00009 0.00005 0.00014 0.00384 D38 -3.12005 -0.00000 0.00023 -0.00010 0.00013 -3.11993 D39 0.00150 0.00000 0.00006 0.00011 0.00017 0.00167 D40 -3.12437 0.00001 -0.00023 0.00046 0.00022 -3.12414 D41 0.01043 -0.00001 -0.00049 0.00021 -0.00028 0.01015 D42 3.04350 0.00001 0.00070 0.00022 0.00092 3.04442 D43 3.13884 -0.00001 -0.00025 -0.00008 -0.00032 3.13852 D44 -0.11128 0.00000 0.00095 -0.00007 0.00088 -0.11040 D45 -1.59233 -0.00000 0.00027 -0.00014 0.00013 -1.59221 D46 2.68855 -0.00001 0.00025 -0.00017 0.00008 2.68863 D47 0.48789 -0.00000 0.00024 -0.00015 0.00009 0.48798 D48 0.51389 -0.00000 0.00023 -0.00013 0.00010 0.51399 D49 -1.48841 -0.00001 0.00021 -0.00016 0.00005 -1.48836 D50 2.59411 -0.00001 0.00021 -0.00014 0.00007 2.59418 D51 2.54026 0.00000 0.00012 -0.00000 0.00011 2.54038 D52 0.53797 -0.00000 0.00010 -0.00004 0.00006 0.53803 D53 -1.66270 0.00000 0.00009 -0.00001 0.00008 -1.66262 D54 2.00936 -0.00003 -0.00058 0.00026 -0.00032 2.00904 D55 -0.13784 0.00001 -0.00034 0.00022 -0.00012 -0.13796 D56 -2.20505 -0.00000 -0.00030 0.00014 -0.00016 -2.20521 D57 -0.65978 -0.00000 -0.00004 -0.00002 -0.00006 -0.65983 D58 -2.81797 0.00000 0.00003 -0.00007 -0.00004 -2.81801 D59 1.29517 -0.00000 0.00001 -0.00012 -0.00011 1.29506 D60 1.38751 -0.00000 0.00009 -0.00011 -0.00002 1.38749 D61 -0.77068 0.00000 0.00016 -0.00017 -0.00000 -0.77069 D62 -2.94072 -0.00000 0.00014 -0.00021 -0.00007 -2.94079 D63 -2.75507 -0.00000 0.00004 -0.00003 0.00000 -2.75506 D64 1.36992 0.00001 0.00011 -0.00009 0.00002 1.36994 D65 -0.80011 -0.00000 0.00008 -0.00013 -0.00005 -0.80016 D66 -1.26171 0.00001 0.00031 0.00028 0.00060 -1.26111 D67 3.08874 0.00001 0.00030 0.00035 0.00065 3.08939 D68 0.94945 0.00001 0.00031 0.00027 0.00059 0.95003 D69 2.66766 0.00002 -0.00005 0.00010 0.00005 2.66771 D70 0.60711 0.00001 -0.00014 0.00016 0.00002 0.60713 D71 -1.47585 0.00001 -0.00019 0.00020 0.00001 -1.47584 D72 -1.49482 0.00002 0.00002 0.00010 0.00011 -1.49470 D73 2.72782 0.00001 -0.00007 0.00015 0.00008 2.72790 D74 0.64486 0.00001 -0.00012 0.00020 0.00007 0.64494 D75 0.70582 0.00001 -0.00011 0.00021 0.00011 0.70592 D76 -1.35473 0.00001 -0.00020 0.00027 0.00007 -1.35466 D77 2.84550 0.00000 -0.00025 0.00031 0.00007 2.84556 D78 3.12644 0.00000 0.00029 -0.00006 0.00022 3.12667 D79 1.12354 -0.00000 0.00031 -0.00013 0.00018 1.12372 D80 -1.03127 0.00001 0.00039 -0.00014 0.00024 -1.03103 D81 -2.47258 0.00000 0.00071 0.00013 0.00084 -2.47174 D82 0.79909 -0.00001 -0.00072 0.00012 -0.00060 0.79849 D83 -0.42491 -0.00001 0.00080 0.00003 0.00084 -0.42407 D84 2.84675 -0.00002 -0.00062 0.00002 -0.00060 2.84616 D85 1.66552 0.00001 0.00086 -0.00001 0.00084 1.66637 D86 -1.34600 -0.00001 -0.00057 -0.00002 -0.00059 -1.34659 D87 -0.29969 -0.00001 0.00029 -0.00022 0.00007 -0.29961 D88 -2.43564 0.00003 0.00029 -0.00017 0.00012 -2.43552 D89 1.77324 0.00001 0.00028 -0.00017 0.00011 1.77335 D90 0.56482 0.00004 0.00683 0.00082 0.00765 0.57246 D91 2.87509 0.00002 0.00687 0.00074 0.00761 2.88269 D92 -1.31700 0.00007 0.00676 0.00091 0.00767 -1.30933 D93 -2.73252 0.00000 -0.00158 0.00014 -0.00144 -2.73396 D94 1.27972 0.00002 -0.00161 0.00026 -0.00135 1.27837 D95 -0.83845 -0.00001 -0.00158 0.00014 -0.00145 -0.83990 D96 -0.60500 -0.00003 -0.00666 -0.00195 -0.00862 -0.61362 D97 -2.91922 -0.00001 -0.00617 -0.00185 -0.00802 -2.92724 D98 1.54209 -0.00004 -0.00678 -0.00212 -0.00890 1.53320 D99 1.31862 -0.00002 0.00074 -0.00027 0.00047 1.31909 D100 -0.83229 -0.00003 0.00064 -0.00028 0.00036 -0.83193 D101 -2.70469 0.00002 0.00067 -0.00028 0.00038 -2.70431 D102 2.29891 0.00004 0.00496 0.00018 0.00515 2.30405 D103 -0.00054 0.00005 0.00509 0.00026 0.00535 0.00481 D104 -2.19775 0.00004 0.00511 0.00014 0.00526 -2.19249 D105 -3.10962 -0.00002 -0.00050 0.00022 -0.00028 -3.10989 D106 1.28895 -0.00002 -0.00067 0.00028 -0.00039 1.28856 D107 -0.94504 -0.00001 -0.00063 0.00025 -0.00038 -0.94543 D108 1.28515 0.00001 0.00055 -0.00004 0.00052 1.28566 D109 -0.96292 -0.00000 0.00057 -0.00012 0.00046 -0.96247 D110 3.12967 0.00002 0.00050 -0.00003 0.00047 3.13014 D111 3.06106 0.00000 -0.00000 -0.00030 -0.00030 3.06076 D112 -1.02375 0.00002 0.00059 -0.00038 0.00021 -1.02354 D113 1.23634 0.00003 0.00075 -0.00024 0.00051 1.23685 D114 -2.66072 -0.00001 -0.00138 0.00007 -0.00132 -2.66204 D115 -0.37901 0.00003 -0.00142 0.00012 -0.00130 -0.38032 D116 1.73173 -0.00000 -0.00114 0.00001 -0.00113 1.73059 Item Value Threshold Converged? Maximum Force 0.000270 0.002500 YES RMS Force 0.000028 0.001667 YES Maximum Displacement 0.019860 0.010000 NO RMS Displacement 0.004015 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362049 0.000000 3 C 6.980057 4.500214 0.000000 4 C 2.670097 2.121489 5.983068 0.000000 5 C 2.306723 3.517895 7.224580 1.410601 0.000000 6 C 2.225028 2.204143 5.209444 1.398107 2.383292 7 C 6.483423 4.101659 1.522899 5.623921 6.914795 8 C 5.939150 4.705873 2.565338 5.749851 6.880476 9 C 4.404114 3.772771 3.219253 4.395392 5.427297 10 C 4.425143 2.546551 3.381383 3.640322 4.887499 11 N 3.539042 4.285804 8.215861 2.419978 1.353332 12 N 1.337764 4.436342 7.646657 2.377737 1.347665 13 N 1.338794 3.524995 5.787566 2.444556 2.814977 14 N 4.031207 1.311788 5.620942 1.382248 2.557528 15 N 3.565453 1.385743 4.126520 2.206325 3.523266 16 O 6.465599 5.414672 3.758133 6.445367 7.555588 17 O 3.993566 4.638126 4.548549 4.759124 5.537476 18 O 11.658686 9.574267 7.547810 10.374875 11.057629 19 O 10.463537 8.730212 5.876152 9.558271 10.328309 20 O 7.918561 3.874214 3.702658 5.753711 7.023713 21 O 11.426031 8.225536 5.235792 9.822331 10.962827 22 O 12.445374 9.934572 6.947371 11.137559 12.061249 23 O 6.733201 3.913085 3.046430 5.093067 6.145262 24 O 9.491578 7.051979 3.464658 8.362632 9.427504 25 O 5.687500 2.773150 2.426301 4.459056 5.817576 26 O 7.729013 4.490923 1.450872 6.255012 7.558650 27 O 10.217886 7.543249 5.302265 8.707311 9.627847 28 O 9.219833 5.819460 3.701489 7.429876 8.591491 29 P 11.247077 8.974241 6.354201 9.992446 10.827764 30 P 7.630992 4.204115 2.640539 5.843716 7.058535 31 P 9.965588 7.034565 4.130738 8.472128 9.558763 32 H 1.087522 5.396202 7.639248 3.757353 3.270085 33 H 5.421159 1.080107 4.173189 3.177094 4.551835 34 H 7.807883 5.587518 1.093302 7.006880 8.208687 35 H 6.299376 4.219792 1.092437 5.410861 6.549489 36 H 7.423700 4.803509 2.148522 6.485651 7.816404 37 H 6.423847 5.534681 2.664722 6.448397 7.495965 38 H 4.254639 3.722983 2.982531 4.188212 5.150744 39 H 4.659736 3.090099 4.238884 4.062173 5.238463 40 H 3.833102 5.263837 9.051338 3.314869 2.036398 41 H 4.346626 4.095566 8.128676 2.626079 2.046814 42 H 7.421287 6.156539 3.894029 7.328552 8.474829 43 H 3.019657 4.356624 5.076109 4.073871 4.694950 44 H 11.041043 9.239112 7.475905 9.860882 10.451160 45 H 9.962646 8.169100 4.997768 9.095706 9.945465 46 H 7.911943 3.882573 4.478254 5.585539 6.760147 47 H 12.086355 9.059247 5.976525 10.564556 11.652961 6 7 8 9 10 6 C 0.000000 7 C 4.669026 0.000000 8 C 4.537867 1.544412 0.000000 9 C 3.106220 2.387986 1.537263 0.000000 10 C 2.550999 2.345149 2.371177 1.547094 0.000000 11 N 3.648111 8.005915 8.112054 6.699792 6.055175 12 N 2.681829 7.267506 6.942823 5.415138 5.190614 13 N 1.345580 5.183219 4.638934 3.108561 3.118020 14 N 2.295118 5.350025 5.842484 4.727143 3.663386 15 N 1.379079 3.493683 3.681483 2.527840 1.465584 16 O 5.177120 2.447283 1.415918 2.389226 2.909665 17 O 3.363874 3.645946 2.437135 1.390393 2.487949 18 O 10.442018 9.039833 9.854941 9.953634 10.137827 19 O 9.304534 7.384605 7.971862 8.227150 8.698748 20 O 5.804083 4.233627 5.659652 5.699332 4.830559 21 O 9.610106 6.545340 7.746329 8.394706 8.300488 22 O 10.969905 8.436538 9.346022 9.840862 10.049421 23 O 5.017570 4.095382 5.062340 4.823858 4.574094 24 O 7.923455 4.963087 5.817958 6.393875 6.684770 25 O 3.647059 1.441042 2.385140 2.370372 1.416724 26 O 5.754408 2.417972 3.816653 4.355889 4.061834 27 O 8.673586 6.759011 7.772341 7.996521 8.005320 28 O 7.322579 4.918088 6.230137 6.567160 6.236786 29 P 9.885195 7.868927 8.709428 9.001982 9.230851 30 P 5.679621 3.663121 4.958419 5.082744 4.641275 31 P 8.247566 5.560410 6.668707 7.140034 7.131419 32 H 3.212843 7.117826 6.369706 4.872747 5.143147 33 H 3.227834 3.826493 4.750741 4.142706 2.815957 34 H 6.169043 2.172757 2.886999 3.852585 4.278031 35 H 4.680113 2.178896 2.808074 2.993624 3.338907 36 H 5.563457 1.096276 2.188497 3.300399 3.100088 37 H 5.236805 2.212944 1.099467 2.191479 3.342610 38 H 3.038249 2.701047 2.148088 1.103950 2.149900 39 H 2.975937 2.955335 2.806365 2.176403 1.096980 40 H 4.418038 8.871105 8.884208 7.428660 6.906911 41 H 3.998793 8.002190 8.297917 6.976878 6.191265 42 H 6.092037 2.705552 1.949675 3.237601 3.731826 43 H 2.700768 4.275250 3.266175 1.910710 2.668657 44 H 9.959441 8.941094 9.663938 9.629771 9.857215 45 H 8.731770 6.501282 7.073464 7.425686 7.934117 46 H 5.866130 5.024714 6.373944 6.224155 5.304064 47 H 10.355962 7.345446 8.460142 9.109380 9.116779 11 12 13 14 15 11 N 0.000000 12 N 2.323764 0.000000 13 N 4.167304 2.410434 0.000000 14 N 3.070748 3.718407 3.589786 0.000000 15 N 4.625939 4.038971 2.457334 2.261671 0.000000 16 O 8.815415 7.545055 5.163691 6.572563 4.353000 17 O 6.880701 5.207852 2.816192 5.403055 3.263564 18 O 11.336566 11.679307 11.108978 9.845302 9.922598 19 O 10.890205 10.752040 9.781368 9.219007 8.751926 20 O 7.494214 8.008339 6.974940 4.648039 4.675310 21 O 11.504110 11.708097 10.454314 9.005174 8.573567 22 O 12.534942 12.679044 11.649859 10.515382 10.183273 23 O 6.738044 6.888302 5.923006 4.468294 4.265190 24 O 10.161237 9.938565 8.529868 7.864306 7.040593 25 O 6.846409 6.320852 4.419066 4.065508 2.323428 26 O 8.379050 8.203648 6.584982 5.580432 4.556477 27 O 10.044502 10.341331 9.468506 8.030547 7.924148 28 O 9.110371 9.415561 8.281532 6.555833 6.297279 29 P 11.268497 11.422696 10.541250 9.445380 9.219793 30 P 7.674719 7.862192 6.663638 5.018672 4.634964 31 P 10.134770 10.248029 9.042976 7.764060 7.309403 32 H 4.380403 2.057700 2.060085 5.117764 4.485216 33 H 5.201417 5.513292 4.507736 2.131514 2.144263 34 H 9.225095 8.548246 6.616990 6.699860 5.141581 35 H 7.532367 6.924460 5.204771 5.181626 3.798577 36 H 8.879726 8.208741 6.103227 6.100228 4.318489 37 H 8.733523 7.466449 5.199478 6.608320 4.512195 38 H 6.374689 5.164089 3.090217 4.539708 2.619231 39 H 6.405084 5.470189 3.387928 4.136931 2.097825 40 H 1.009139 2.503202 4.709241 4.068039 5.508165 41 H 1.008744 3.232378 4.768214 2.792161 4.727625 42 H 9.717929 8.495201 6.117824 7.365332 5.190167 43 H 6.047594 4.261898 1.904059 4.910055 2.984863 44 H 10.707979 11.026107 10.574408 9.421735 9.553954 45 H 10.604167 10.344537 9.191140 8.767937 8.107770 46 H 7.066840 7.839690 7.098038 4.395262 4.883178 47 H 12.176682 12.364191 11.152042 9.793468 9.376182 16 17 18 19 20 16 O 0.000000 17 O 2.696260 0.000000 18 O 11.199307 11.105023 0.000000 19 O 9.299185 9.302095 2.503722 0.000000 20 O 6.573382 7.040115 7.187312 6.732448 0.000000 21 O 8.785762 9.733345 4.576571 4.164230 4.807082 22 O 10.547253 11.065155 2.597620 2.658277 6.992324 23 O 6.348165 6.097296 5.736818 4.906012 2.635009 24 O 7.025279 7.630582 4.555939 2.852599 4.703549 25 O 3.066525 3.607288 9.381657 8.007283 3.714647 26 O 4.839655 5.736386 7.066892 5.785975 2.478484 27 O 9.050029 9.268721 2.561636 2.552112 4.781690 28 O 7.343676 7.943153 5.091692 4.578775 2.488624 29 P 10.003268 10.193701 1.589020 1.597905 6.396099 30 P 6.095290 6.456018 6.115181 5.297086 1.602216 31 P 7.845620 8.460712 4.067385 3.243724 4.048038 32 H 6.808502 4.187066 12.314706 11.007175 8.889573 33 H 5.435033 5.184668 9.296377 8.526788 2.985827 34 H 3.977371 5.055941 7.463170 5.571883 4.500392 35 H 4.176067 4.287953 7.109219 5.432138 3.892627 36 H 2.545006 4.415131 9.539945 7.908020 4.464950 37 H 2.086412 2.877918 9.513479 7.451131 6.178455 38 H 3.320957 2.077445 9.049322 7.344292 5.445509 39 H 2.789666 2.628140 11.199758 9.750435 5.552044 40 H 9.589475 7.494343 11.848195 11.440560 8.430351 41 H 9.048799 7.335727 10.921834 10.654535 6.965953 42 H 0.969565 3.603395 11.301381 9.339489 6.832535 43 H 3.612859 0.986370 11.226787 9.549874 7.193305 44 H 11.043373 10.721860 0.972892 2.523165 7.215612 45 H 8.376486 8.514745 3.343191 0.987822 6.221330 46 H 7.323569 7.520999 7.088682 6.921570 0.972721 47 H 9.530976 10.418803 4.098571 3.833782 5.720609 21 22 23 24 25 21 O 0.000000 22 O 2.854093 0.000000 23 O 4.848220 6.084232 0.000000 24 O 2.648017 3.529498 3.543068 0.000000 25 O 7.089091 9.059353 3.900525 5.726382 0.000000 26 O 4.285669 6.384361 2.640039 3.210472 2.809652 27 O 2.556771 2.558318 3.690953 2.562537 7.080982 28 O 2.463801 4.525231 2.625813 2.630347 5.085607 29 P 3.261677 1.481074 5.063053 3.112478 8.372446 30 P 4.026726 5.901221 1.473713 3.252761 3.577637 31 P 1.587778 3.089343 3.417016 1.487054 6.051981 32 H 12.199504 13.107232 7.580014 10.132742 6.461655 33 H 7.537710 9.463675 3.663444 6.638775 2.495370 34 H 4.991418 6.578541 3.778857 3.074773 3.380363 35 H 5.510905 6.861033 2.478367 3.452325 2.731129 36 H 6.548700 8.670479 4.829929 5.278708 2.053856 37 H 7.592920 8.942663 5.243765 5.449740 3.307233 38 H 7.906510 9.116288 4.100693 5.769162 2.736528 39 H 9.153295 11.028476 5.610025 7.637069 2.073335 40 H 12.304915 13.184084 7.522428 10.897301 7.760303 41 H 11.050674 12.135938 6.406201 9.911569 6.795309 42 H 8.617339 10.430698 6.733066 6.954593 3.598532 43 H 10.151339 11.404224 6.151065 8.056133 3.965556 44 H 5.188308 3.420459 5.490442 4.749979 9.220544 45 H 3.827516 2.977948 4.432090 2.016936 7.214943 46 H 5.222748 7.197994 2.748268 5.225695 4.356403 47 H 0.988525 2.018900 5.508813 2.974563 7.950369 26 27 28 29 30 26 O 0.000000 27 O 4.608408 0.000000 28 O 2.524342 2.542729 0.000000 29 P 5.890709 1.655407 4.070432 0.000000 30 P 1.586481 3.694776 1.662509 5.195597 0.000000 31 P 3.345578 1.640135 1.599392 2.752492 2.886502 32 H 8.514383 10.968850 10.072424 11.901034 8.504332 33 H 3.870286 7.109593 5.145379 8.618135 3.596367 34 H 2.047352 5.307998 3.973716 6.136985 3.321715 35 H 2.084982 5.053814 3.829892 6.059879 2.644248 36 H 2.652223 7.162373 5.142798 8.275643 4.097538 37 H 4.074251 7.580080 6.329047 8.330382 5.228254 38 H 4.130200 7.233833 6.070211 8.179982 4.618487 39 H 4.870563 9.016305 7.123705 10.262710 5.554966 40 H 9.270093 10.720997 9.946007 11.870499 8.542536 41 H 8.117621 9.607609 8.643460 10.895391 7.281686 42 H 4.919480 9.124966 7.408471 10.015083 6.323684 43 H 6.168843 9.477898 8.225047 10.435272 6.674495 44 H 7.110869 2.877749 5.311108 2.162811 6.097350 45 H 4.997928 2.603679 4.113613 2.138731 4.714944 46 H 3.345337 4.854097 2.886794 6.501678 2.152117 47 H 5.149416 2.605712 3.303898 2.789236 4.857874 31 32 33 34 35 31 P 0.000000 32 H 10.717726 0.000000 33 H 6.482279 6.438667 0.000000 34 H 4.017609 8.379589 5.257135 0.000000 35 H 4.175896 6.945647 4.104916 1.782080 0.000000 36 H 5.800955 8.054026 4.353447 2.482390 3.071997 37 H 6.500139 6.749473 5.601514 2.616741 2.796025 38 H 6.538627 4.755264 4.151520 3.630191 2.400137 39 H 8.070771 5.305334 3.331281 5.057122 4.347543 40 H 10.902970 4.483410 6.196205 10.031438 8.311010 41 H 9.743056 5.265240 4.870818 9.163802 7.486437 42 H 7.812380 7.754372 6.050953 3.884480 4.488277 43 H 8.808628 3.214045 5.078348 5.695938 4.664228 44 H 4.410878 11.667017 9.064674 7.463962 6.908850 45 H 2.775696 10.502745 7.945878 4.622219 4.617905 46 H 4.436349 8.921968 3.078049 5.311457 4.488232 47 H 2.123158 12.826482 8.419155 5.639554 6.171751 36 37 38 39 40 36 H 0.000000 37 H 2.796555 0.000000 38 H 3.761168 2.412915 0.000000 39 H 3.423325 3.862376 3.048008 0.000000 40 H 9.776455 9.450601 7.064271 7.247455 0.000000 41 H 8.831649 8.946867 6.627691 6.590032 1.742453 42 H 2.468381 2.301389 4.054846 3.632378 10.508447 43 H 5.121669 3.724388 2.293641 2.832508 6.606829 44 H 9.540646 9.322091 8.669580 10.938474 11.164810 45 H 6.997716 6.533413 6.596035 8.963040 11.202556 46 H 5.349239 6.901562 5.889505 6.037078 7.980339 47 H 7.381923 8.210130 8.560619 9.999867 12.938785 41 42 43 44 45 41 H 0.000000 42 H 9.910965 0.000000 43 H 6.579048 4.546801 0.000000 44 H 10.332278 11.218551 10.775880 0.000000 45 H 10.403616 8.383976 8.828389 3.380690 0.000000 46 H 6.443676 7.656773 7.557371 7.063334 6.528742 47 H 11.731690 9.342882 10.835016 4.826614 3.660983 46 47 46 H 0.000000 47 H 6.074853 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.695032 -1.441533 -1.739350 2 6 0 3.006005 -0.654215 1.603812 3 6 0 -0.150194 2.028772 -0.154573 4 6 0 4.307672 -1.908782 0.493659 5 6 0 5.110267 -2.922491 -0.070283 6 6 0 4.296270 -0.685351 -0.182943 7 6 0 1.143310 2.733114 0.232687 8 6 0 2.004821 3.149607 -0.979559 9 6 0 2.907803 1.917869 -1.154546 10 6 0 3.161512 1.542262 0.324661 11 7 0 5.230369 -4.145949 0.495609 12 7 0 5.798486 -2.660962 -1.199069 13 7 0 4.975883 -0.397862 -1.308137 14 7 0 3.491728 -1.872753 1.608803 15 7 0 3.441713 0.119965 0.540286 16 8 0 2.832192 4.256406 -0.670889 17 8 0 4.042917 2.190273 -1.909863 18 8 0 -5.880197 -2.754523 -1.275548 19 8 0 -4.728869 -0.860064 -2.439201 20 8 0 -0.622626 -0.095647 2.840978 21 8 0 -5.058757 0.935988 1.303283 22 8 0 -6.657055 -0.347788 -0.682470 23 8 0 -0.687852 -0.928454 0.341889 24 8 0 -3.414176 1.042728 -0.769385 25 8 0 1.965555 1.849043 1.019413 26 8 0 -0.833636 1.609385 1.054579 27 8 0 -4.359176 -1.188443 0.064550 28 8 0 -2.767241 0.077610 1.590435 29 15 0 -5.531757 -1.213731 -1.103690 30 15 0 -1.125387 0.074335 1.329212 31 15 0 -3.864266 0.326119 0.453406 32 1 0 6.268347 -1.278542 -2.648991 33 1 0 2.314745 -0.247320 2.327157 34 1 0 -0.831766 2.708862 -0.672498 35 1 0 0.036234 1.156559 -0.785373 36 1 0 0.906424 3.601389 0.858629 37 1 0 1.403053 3.335994 -1.880649 38 1 0 2.295126 1.112263 -1.595377 39 1 0 3.996689 2.135292 0.717295 40 1 0 5.710301 -4.867856 -0.020993 41 1 0 4.616117 -4.403645 1.253139 42 1 0 2.271292 5.044645 -0.606653 43 1 0 4.549860 1.344909 -1.945861 44 1 0 -5.197566 -3.245780 -1.764631 45 1 0 -4.158053 -0.070120 -2.278108 46 1 0 -0.562551 -1.035288 3.085220 47 1 0 -5.907967 0.763097 0.827749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2012187 0.0584687 0.0525481 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4069.2459769944 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -2666.67203806 A.U. after 8 cycles Convg = 0.7507D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000241075 RMS 0.000021371 Step number 81 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.13D+01 RLast= 2.34D-02 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00109 0.00123 0.00249 0.00301 0.00395 Eigenvalues --- 0.00480 0.00552 0.00721 0.00762 0.00876 Eigenvalues --- 0.01041 0.01364 0.01937 0.01969 0.02095 Eigenvalues --- 0.02139 0.02178 0.02259 0.02411 0.02500 Eigenvalues --- 0.02796 0.02866 0.03038 0.03353 0.03466 Eigenvalues --- 0.03923 0.04262 0.04670 0.05176 0.05324 Eigenvalues --- 0.05470 0.05504 0.05638 0.05842 0.06076 Eigenvalues --- 0.06157 0.06550 0.06736 0.06964 0.07557 Eigenvalues --- 0.07817 0.09537 0.10381 0.12097 0.12940 Eigenvalues --- 0.13482 0.13584 0.13814 0.14835 0.15017 Eigenvalues --- 0.15335 0.15412 0.15788 0.15953 0.15993 Eigenvalues --- 0.16000 0.16011 0.16135 0.16222 0.16254 Eigenvalues --- 0.16556 0.16729 0.17118 0.17277 0.17951 Eigenvalues --- 0.18702 0.19086 0.20089 0.20731 0.21177 Eigenvalues --- 0.21543 0.22998 0.23383 0.23688 0.23840 Eigenvalues --- 0.24154 0.24534 0.24994 0.25031 0.25617 Eigenvalues --- 0.26164 0.26399 0.26716 0.28176 0.28799 Eigenvalues --- 0.29373 0.31870 0.33481 0.33940 0.34080 Eigenvalues --- 0.34248 0.34314 0.34462 0.35998 0.37128 Eigenvalues --- 0.39003 0.39889 0.40363 0.41145 0.43313 Eigenvalues --- 0.43824 0.44064 0.44341 0.45553 0.47792 Eigenvalues --- 0.49444 0.50417 0.51105 0.51188 0.51622 Eigenvalues --- 0.52792 0.53548 0.54599 0.55285 0.56727 Eigenvalues --- 0.59797 0.61331 0.61631 0.62294 0.64506 Eigenvalues --- 0.68195 0.75995 0.76519 0.76994 0.78556 Eigenvalues --- 0.78955 0.89459 0.95540 0.97264 0.98112 Eigenvalues --- 0.98886 0.99437 0.99765 1.00836 1.02968 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.80627 -0.10044 -1.74626 1.63489 -0.25691 DIIS coeff's: -0.49289 0.01431 0.24963 0.08238 -0.14176 DIIS coeff's: -0.02413 -0.10073 0.09673 -0.03676 0.01581 DIIS coeff's: -0.00014 Cosine: 0.946 > 0.500 Length: 0.974 GDIIS step was calculated using 16 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00710477 RMS(Int)= 0.00001719 Iteration 2 RMS(Cart)= 0.00003415 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52801 0.00000 0.00000 0.00001 0.00001 2.52802 R2 2.52995 -0.00001 0.00000 -0.00001 -0.00001 2.52994 R3 2.05512 -0.00000 -0.00001 0.00000 -0.00000 2.05511 R4 2.47892 -0.00000 -0.00002 0.00001 -0.00001 2.47891 R5 2.61868 0.00000 0.00004 0.00002 0.00006 2.61874 R6 2.04111 -0.00000 -0.00002 -0.00000 -0.00002 2.04109 R7 2.87786 -0.00001 0.00000 -0.00005 -0.00005 2.87781 R8 2.74175 0.00002 0.00002 0.00006 0.00008 2.74183 R9 2.06604 0.00000 0.00000 -0.00003 -0.00002 2.06602 R10 2.06441 0.00000 0.00002 -0.00003 -0.00000 2.06440 R11 2.66565 0.00000 -0.00003 0.00001 -0.00003 2.66562 R12 2.64204 0.00000 -0.00001 -0.00000 -0.00002 2.64202 R13 2.61207 -0.00000 -0.00002 -0.00002 -0.00004 2.61203 R14 2.55743 0.00000 0.00007 0.00000 0.00007 2.55750 R15 2.54672 -0.00000 0.00001 -0.00001 -0.00000 2.54671 R16 2.54278 0.00001 0.00003 -0.00000 0.00003 2.54281 R17 2.60608 -0.00000 -0.00004 0.00000 -0.00004 2.60605 R18 2.91852 0.00002 0.00006 -0.00001 0.00006 2.91857 R19 2.72318 -0.00002 -0.00006 -0.00004 -0.00010 2.72307 R20 2.07166 0.00001 -0.00002 0.00002 0.00000 2.07166 R21 2.90501 -0.00001 -0.00002 -0.00003 -0.00005 2.90496 R22 2.67570 -0.00001 0.00002 -0.00005 -0.00003 2.67567 R23 2.07769 0.00000 0.00000 0.00000 0.00001 2.07770 R24 2.92358 -0.00002 0.00001 0.00001 0.00002 2.92360 R25 2.62746 -0.00001 0.00000 -0.00001 -0.00001 2.62745 R26 2.08616 0.00000 0.00003 0.00002 0.00005 2.08622 R27 2.76955 0.00000 0.00011 0.00002 0.00013 2.76969 R28 2.67722 0.00003 -0.00004 -0.00001 -0.00005 2.67717 R29 2.07299 -0.00000 -0.00002 0.00001 -0.00000 2.07299 R30 1.90700 -0.00000 -0.00001 0.00001 0.00000 1.90700 R31 1.90625 0.00000 0.00000 0.00001 0.00002 1.90627 R32 1.83221 0.00000 0.00001 -0.00000 0.00001 1.83222 R33 1.86397 -0.00000 0.00003 0.00001 0.00004 1.86401 R34 3.00281 0.00007 -0.00003 0.00004 0.00001 3.00282 R35 1.83850 0.00000 0.00001 0.00001 0.00001 1.83851 R36 3.01960 0.00009 0.00009 0.00006 0.00015 3.01975 R37 1.86671 -0.00002 -0.00003 -0.00006 -0.00009 1.86662 R38 3.02775 0.00005 -0.00016 0.00003 -0.00012 3.02763 R39 1.83818 -0.00002 -0.00007 0.00001 -0.00006 1.83812 R40 3.00047 -0.00002 0.00003 -0.00003 0.00000 3.00047 R41 1.86804 0.00003 -0.00006 0.00004 -0.00002 1.86802 R42 2.79882 -0.00000 -0.00003 0.00000 -0.00003 2.79880 R43 2.78491 -0.00000 -0.00003 -0.00000 -0.00003 2.78488 R44 2.81012 -0.00003 0.00001 -0.00004 -0.00003 2.81010 R45 2.99801 0.00004 -0.00020 0.00003 -0.00017 2.99785 R46 3.12827 -0.00024 0.00002 -0.00025 -0.00023 3.12804 R47 3.09941 0.00003 0.00005 -0.00000 0.00004 3.09945 R48 3.14169 -0.00009 0.00032 -0.00003 0.00028 3.14197 R49 3.02241 -0.00002 -0.00006 0.00000 -0.00006 3.02235 A1 2.24217 0.00000 -0.00001 0.00002 0.00001 2.24218 A2 2.01934 -0.00000 0.00001 -0.00000 0.00001 2.01935 A3 2.02167 -0.00000 -0.00000 -0.00002 -0.00002 2.02165 A4 1.98828 0.00000 -0.00003 -0.00000 -0.00003 1.98824 A5 2.19489 0.00000 -0.00003 -0.00002 -0.00005 2.19484 A6 2.09988 -0.00000 0.00006 0.00003 0.00008 2.09997 A7 1.89849 0.00001 -0.00048 -0.00004 -0.00052 1.89797 A8 1.94150 -0.00000 0.00004 0.00011 0.00015 1.94164 A9 1.95105 -0.00001 -0.00021 0.00011 -0.00011 1.95094 A10 1.85558 -0.00001 0.00046 -0.00008 0.00038 1.85596 A11 1.90797 0.00000 0.00014 -0.00020 -0.00007 1.90790 A12 1.90657 0.00001 0.00009 0.00010 0.00019 1.90675 A13 2.02641 0.00000 -0.00001 0.00002 0.00001 2.02642 A14 2.31465 -0.00000 -0.00000 -0.00000 -0.00000 2.31465 A15 1.94207 0.00000 0.00000 -0.00002 -0.00001 1.94206 A16 2.13293 0.00000 -0.00002 -0.00000 -0.00002 2.13291 A17 2.07826 -0.00000 0.00001 -0.00001 0.00001 2.07826 A18 2.07185 -0.00000 0.00001 0.00000 0.00001 2.07186 A19 2.19879 -0.00000 0.00001 -0.00001 -0.00001 2.19878 A20 1.83615 0.00000 -0.00000 0.00003 0.00003 1.83618 A21 2.24816 0.00000 -0.00001 -0.00001 -0.00003 2.24814 A22 1.98114 -0.00000 -0.00009 0.00010 0.00002 1.98116 A23 1.91743 -0.00001 0.00016 -0.00009 0.00007 1.91750 A24 1.90495 0.00000 0.00004 -0.00011 -0.00007 1.90488 A25 1.85009 0.00001 0.00005 0.00000 0.00005 1.85015 A26 1.93383 -0.00000 -0.00004 -0.00001 -0.00004 1.93379 A27 1.87285 0.00001 -0.00012 0.00010 -0.00003 1.87282 A28 1.77311 -0.00000 -0.00006 0.00003 -0.00003 1.77307 A29 1.94512 -0.00000 0.00007 -0.00004 0.00003 1.94515 A30 1.96460 0.00000 -0.00009 0.00002 -0.00007 1.96453 A31 1.88379 0.00000 0.00009 0.00000 0.00009 1.88388 A32 1.94340 -0.00000 0.00001 -0.00001 0.00000 1.94340 A33 1.94548 -0.00000 -0.00002 0.00000 -0.00001 1.94546 A34 1.75384 0.00000 0.00019 0.00001 0.00020 1.75404 A35 1.96536 -0.00000 0.00000 -0.00002 -0.00001 1.96535 A36 1.87987 0.00000 -0.00006 -0.00001 -0.00008 1.87979 A37 2.01871 0.00000 -0.00010 0.00002 -0.00008 2.01863 A38 1.87092 -0.00000 -0.00004 0.00000 -0.00004 1.87088 A39 1.95966 0.00000 0.00002 -0.00001 0.00001 1.95967 A40 1.99066 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0.00024 0.00001 0.00025 2.59443 D51 2.54038 0.00001 0.00016 0.00011 0.00028 2.54065 D52 0.53803 0.00000 0.00007 0.00011 0.00018 0.53821 D53 -1.66262 0.00000 0.00010 0.00013 0.00023 -1.66239 D54 2.00904 0.00000 -0.00086 -0.00003 -0.00089 2.00815 D55 -0.13796 0.00001 -0.00088 -0.00010 -0.00099 -0.13895 D56 -2.20521 0.00000 -0.00080 -0.00015 -0.00095 -2.20616 D57 -0.65983 0.00000 0.00032 0.00011 0.00043 -0.65941 D58 -2.81801 0.00000 0.00032 0.00008 0.00040 -2.81762 D59 1.29506 0.00000 0.00033 0.00011 0.00045 1.29551 D60 1.38749 0.00000 0.00040 0.00008 0.00048 1.38797 D61 -0.77069 0.00000 0.00040 0.00005 0.00045 -0.77024 D62 -2.94079 0.00000 0.00042 0.00008 0.00050 -2.94030 D63 -2.75506 0.00000 0.00045 0.00007 0.00053 -2.75453 D64 1.36994 0.00000 0.00045 0.00005 0.00050 1.37044 D65 -0.80016 0.00000 0.00047 0.00008 0.00054 -0.79962 D66 -1.26111 0.00001 0.00033 0.00074 0.00107 -1.26004 D67 3.08939 0.00001 0.00032 0.00072 0.00104 3.09043 D68 0.95003 0.00001 0.00026 0.00073 0.00099 0.95102 D69 2.66771 0.00001 -0.00054 -0.00016 -0.00071 2.66700 D70 0.60713 0.00000 -0.00081 -0.00017 -0.00098 0.60615 D71 -1.47584 0.00000 -0.00085 -0.00017 -0.00102 -1.47686 D72 -1.49470 0.00001 -0.00046 -0.00016 -0.00062 -1.49532 D73 2.72790 0.00000 -0.00072 -0.00017 -0.00089 2.72701 D74 0.64494 0.00000 -0.00076 -0.00017 -0.00093 0.64400 D75 0.70592 0.00001 -0.00054 -0.00016 -0.00069 0.70523 D76 -1.35466 -0.00000 -0.00080 -0.00016 -0.00097 -1.35562 D77 2.84556 0.00000 -0.00085 -0.00016 -0.00101 2.84456 D78 3.12667 0.00000 -0.00103 -0.00023 -0.00126 3.12540 D79 1.12372 -0.00000 -0.00122 -0.00025 -0.00147 1.12225 D80 -1.03103 0.00000 -0.00109 -0.00027 -0.00136 -1.03239 D81 -2.47174 0.00000 0.00247 0.00019 0.00265 -2.46909 D82 0.79849 -0.00000 0.00217 0.00027 0.00244 0.80093 D83 -0.42407 -0.00000 0.00269 0.00021 0.00290 -0.42118 D84 2.84616 -0.00001 0.00239 0.00029 0.00268 2.84883 D85 1.66637 0.00000 0.00265 0.00020 0.00285 1.66922 D86 -1.34659 -0.00000 0.00236 0.00028 0.00263 -1.34395 D87 -0.29961 -0.00000 0.00109 0.00017 0.00126 -0.29835 D88 -2.43552 0.00002 0.00114 0.00021 0.00135 -2.43417 D89 1.77335 0.00001 0.00122 0.00020 0.00142 1.77477 D90 0.57246 0.00003 0.00413 0.00093 0.00507 0.57753 D91 2.88269 0.00001 0.00417 0.00080 0.00498 2.88767 D92 -1.30933 0.00003 0.00414 0.00089 0.00503 -1.30430 D93 -2.73396 0.00002 -0.00045 0.00029 -0.00016 -2.73412 D94 1.27837 0.00003 -0.00049 0.00043 -0.00006 1.27831 D95 -0.83990 0.00001 -0.00046 0.00027 -0.00019 -0.84009 D96 -0.61362 -0.00002 -0.01242 -0.00119 -0.01361 -0.62723 D97 -2.92724 -0.00001 -0.01178 -0.00113 -0.01291 -2.94014 D98 1.53320 -0.00001 -0.01291 -0.00110 -0.01401 1.51919 D99 1.31909 -0.00002 0.00006 -0.00004 0.00002 1.31911 D100 -0.83193 -0.00003 -0.00002 -0.00003 -0.00005 -0.83198 D101 -2.70431 -0.00000 -0.00031 0.00002 -0.00029 -2.70459 D102 2.30405 0.00002 0.00701 0.00013 0.00714 2.31120 D103 0.00481 0.00002 0.00720 0.00012 0.00732 0.01213 D104 -2.19249 0.00004 0.00726 0.00008 0.00734 -2.18515 D105 -3.10989 0.00000 -0.00060 0.00034 -0.00026 -3.11015 D106 1.28856 0.00000 -0.00069 0.00037 -0.00032 1.28824 D107 -0.94543 0.00000 -0.00065 0.00032 -0.00033 -0.94575 D108 1.28566 -0.00001 0.00059 -0.00047 0.00013 1.28579 D109 -0.96247 -0.00001 0.00060 -0.00049 0.00010 -0.96236 D110 3.13014 0.00001 0.00066 -0.00048 0.00018 3.13032 D111 3.06076 -0.00001 0.00052 -0.00050 0.00001 3.06077 D112 -1.02354 0.00002 0.00130 -0.00036 0.00094 -1.02260 D113 1.23685 0.00002 0.00180 -0.00033 0.00147 1.23832 D114 -2.66204 -0.00000 -0.00326 0.00017 -0.00310 -2.66514 D115 -0.38032 0.00002 -0.00346 0.00023 -0.00323 -0.38355 D116 1.73059 0.00000 -0.00323 0.00020 -0.00303 1.72756 Item Value Threshold Converged? Maximum Force 0.000241 0.002500 YES RMS Force 0.000021 0.001667 YES Maximum Displacement 0.039522 0.010000 NO RMS Displacement 0.007110 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362047 0.000000 3 C 6.981229 4.497318 0.000000 4 C 2.670086 2.121496 5.982235 0.000000 5 C 2.306718 3.517885 7.224260 1.410587 0.000000 6 C 2.225028 2.204144 5.209339 1.398098 2.383279 7 C 6.483970 4.100769 1.522874 5.623833 6.914878 8 C 5.939578 4.705337 2.565358 5.749760 6.880456 9 C 4.404614 3.772147 3.219119 4.395242 5.427240 10 C 4.424713 2.546935 3.380922 3.640285 4.887350 11 N 3.539081 4.285801 8.215149 2.419986 1.353371 12 N 1.337769 4.436340 7.647246 2.377727 1.347663 13 N 1.338787 3.525009 5.788613 2.444559 2.814974 14 N 4.031172 1.311785 5.618628 1.382228 2.557495 15 N 3.565427 1.385775 4.125345 2.206328 3.523251 16 O 6.465308 5.415634 3.758157 6.445815 7.555820 17 O 3.993449 4.638099 4.548511 4.759010 5.537281 18 O 11.646751 9.564220 7.540593 10.364161 11.046319 19 O 10.448991 8.717767 5.868227 9.545133 10.314704 20 O 7.934936 3.887757 3.703861 5.769818 7.040382 21 O 11.428781 8.229967 5.234982 9.826781 10.967080 22 O 12.438237 9.930854 6.943242 11.132807 12.055743 23 O 6.739575 3.908958 3.046732 5.094496 6.148204 24 O 9.487338 7.047199 3.459681 8.358807 9.423948 25 O 5.687930 2.773405 2.426296 4.459570 5.818128 26 O 7.731676 4.489504 1.450913 6.256045 7.560325 27 O 10.214201 7.538886 5.296876 8.703949 9.624731 28 O 9.226546 5.824050 3.699681 7.436578 8.598802 29 P 11.237620 8.966631 6.347987 9.984414 10.819303 30 P 7.639083 4.206735 2.640636 5.849809 7.065450 31 P 9.965710 7.034211 4.127390 8.472811 9.559680 32 H 1.087520 5.396195 7.640992 3.757340 3.270083 33 H 5.421159 1.080097 4.168781 3.177078 4.551792 34 H 7.808019 5.584495 1.093291 7.005333 8.207476 35 H 6.300444 4.214098 1.092435 5.408233 6.547732 36 H 7.424044 4.803564 2.148450 6.485955 7.816744 37 H 6.424762 5.533317 2.664717 6.447974 7.495764 38 H 4.256190 3.721210 2.982539 4.187830 5.150731 39 H 4.657359 3.091433 4.238962 4.061524 5.237324 40 H 3.833041 5.263710 9.050662 3.314770 2.036329 41 H 4.346518 4.095438 8.126999 2.625973 2.046733 42 H 7.421140 6.156872 3.893745 7.328689 8.474874 43 H 3.019463 4.356279 5.076313 4.073505 4.694586 44 H 11.024707 9.222947 7.466035 9.844328 10.434175 45 H 9.950043 8.157860 4.990298 9.084261 9.933835 46 H 7.943481 3.909954 4.483768 5.616958 6.792260 47 H 12.086223 9.061652 5.974805 10.566545 11.654547 6 7 8 9 10 6 C 0.000000 7 C 4.669148 0.000000 8 C 4.538019 1.544442 0.000000 9 C 3.106386 2.387958 1.537236 0.000000 10 C 2.550777 2.345109 2.371364 1.547104 0.000000 11 N 3.648126 8.005901 8.111946 6.699638 6.055127 12 N 2.681830 7.267881 6.943043 5.415363 5.190314 13 N 1.345596 5.183720 4.639412 3.109185 3.117563 14 N 2.295085 5.349415 5.842022 4.726594 3.663600 15 N 1.379061 3.493377 3.681390 2.527677 1.465654 16 O 5.177380 2.447318 1.415901 2.389268 2.910267 17 O 3.363876 3.645855 2.437101 1.390389 2.487895 18 O 10.431140 9.032940 9.843839 9.941011 10.128705 19 O 9.290969 7.375772 7.958185 8.211670 8.686789 20 O 5.819468 4.237916 5.665514 5.709006 4.841625 21 O 9.613629 6.547108 7.744657 8.393795 8.303827 22 O 10.964430 8.433534 9.338179 9.832175 10.045339 23 O 5.020786 4.096018 5.064415 4.826895 4.575349 24 O 7.918994 4.958281 5.809798 6.385927 6.679698 25 O 3.647448 1.440987 2.385169 2.370531 1.416696 26 O 5.755803 2.417535 3.816452 4.356362 4.062012 27 O 8.669721 6.754926 7.765300 7.989399 8.001236 28 O 7.328540 4.918709 6.229573 6.568484 6.240532 29 P 9.876689 7.863237 8.699410 8.990885 9.223540 30 P 5.686135 3.664739 4.960597 5.086735 4.645516 31 P 8.247579 5.558695 6.664184 7.136157 7.130683 32 H 3.212837 7.118538 6.370279 4.873414 5.142628 33 H 3.227847 3.825075 4.749970 4.141890 2.816624 34 H 6.168165 2.172832 2.886277 3.851454 4.277281 35 H 4.678919 2.178797 2.808898 2.993721 3.337506 36 H 5.563731 1.096277 2.188493 3.300427 3.100378 37 H 5.236935 2.212924 1.099472 2.191461 3.342676 38 H 3.038679 2.701217 2.148028 1.103978 2.149898 39 H 2.974579 2.955890 2.807183 2.176466 1.096977 40 H 4.417938 8.871006 8.883919 7.428327 6.906702 41 H 3.998666 8.001760 8.297383 6.976275 6.191202 42 H 6.092104 2.705083 1.949657 3.237646 3.732018 43 H 2.700478 4.275163 3.266235 1.910847 2.668082 44 H 9.943439 8.930787 9.650086 9.613759 9.843487 45 H 8.719730 6.492795 7.060283 7.411139 7.922989 46 H 5.896111 5.035313 6.387903 6.244465 5.326180 47 H 10.356997 7.345983 8.456638 9.106159 9.118149 11 12 13 14 15 11 N 0.000000 12 N 2.323802 0.000000 13 N 4.167340 2.410437 0.000000 14 N 3.070727 3.718375 3.589766 0.000000 15 N 4.625949 4.038956 2.457316 2.261672 0.000000 16 O 8.815794 7.544979 5.163486 6.573356 4.353619 17 O 6.880520 5.207665 2.816204 5.402914 3.263621 18 O 11.325621 11.667427 11.097487 9.835055 9.912487 19 O 10.877233 10.737765 9.767100 9.206519 8.739122 20 O 7.510611 8.025263 6.990323 4.662951 4.689008 21 O 11.509009 11.711557 10.456923 9.010147 8.577237 22 O 12.530084 12.672407 11.643148 10.511664 10.178723 23 O 6.739717 6.893556 5.928736 4.465339 4.265726 24 O 10.158252 9.934797 8.525213 7.860310 7.035727 25 O 6.847014 6.321383 4.419401 4.065948 2.323671 26 O 8.380477 8.206073 6.587258 5.579937 4.556636 27 O 10.041921 10.338041 9.464494 8.026884 7.919950 28 O 9.118061 9.422876 8.287476 6.561743 6.302100 29 P 11.260598 11.413557 10.532022 9.437867 9.211863 30 P 7.681115 7.870079 6.671117 5.022465 4.639765 31 P 10.136208 10.248672 9.042698 7.764532 7.308984 32 H 4.380450 2.057708 2.060064 5.117726 4.485179 33 H 5.201359 5.513271 4.507769 2.131474 2.144335 34 H 9.223526 8.547813 6.617078 6.697133 5.139978 35 H 7.529866 6.924357 5.205731 5.176610 3.795705 36 H 8.880092 8.209114 6.103523 6.100407 4.318651 37 H 8.733063 7.466849 5.200435 6.607092 4.511769 38 H 6.374345 5.164898 3.091962 4.538217 2.618687 39 H 6.404303 5.468331 3.385515 4.137539 2.097789 40 H 1.009142 2.503150 4.709160 4.067907 5.508051 41 H 1.008753 3.232290 4.768097 2.792045 4.727505 42 H 9.718050 8.495134 6.117719 7.365595 5.190357 43 H 6.047257 4.261615 1.903882 4.909634 2.984558 44 H 10.690940 11.009270 10.558535 9.405019 9.538582 45 H 10.593256 10.332349 9.178527 8.756954 8.096139 46 H 7.098192 7.872093 7.127933 4.425186 4.910156 47 H 12.178991 12.364777 11.151954 9.796263 9.377664 16 17 18 19 20 16 O 0.000000 17 O 2.696120 0.000000 18 O 11.189124 11.090552 0.000000 19 O 9.286094 9.284512 2.503853 0.000000 20 O 6.579072 7.050428 7.186747 6.731999 0.000000 21 O 8.785371 9.731506 4.576625 4.164143 4.807932 22 O 10.540645 11.054555 2.597547 2.658284 6.992890 23 O 6.349828 6.100851 5.730979 4.902797 2.635734 24 O 7.017614 7.621659 4.556049 2.852622 4.703511 25 O 3.066461 3.607195 9.376590 7.999811 3.723683 26 O 4.839053 5.736804 7.066722 5.785856 2.476605 27 O 9.043897 9.260711 2.561486 2.552113 4.781634 28 O 7.343597 7.944354 5.091782 4.578753 2.488992 29 P 9.994214 10.180888 1.589025 1.597985 6.395953 30 P 6.097278 6.460197 6.112968 5.295747 1.602151 31 P 7.841893 8.456096 4.067367 3.243646 4.048327 32 H 6.807930 4.186939 12.302427 10.992301 8.905877 33 H 5.436358 5.184708 9.286751 8.514953 2.996422 34 H 3.977044 5.054840 7.454704 5.562901 4.499395 35 H 4.176756 4.288459 7.098613 5.421290 3.894549 36 H 2.545064 4.415044 9.535369 7.901591 4.466476 37 H 2.086391 2.878112 9.500040 7.435309 6.182665 38 H 3.320925 2.077471 9.035228 7.327577 5.455636 39 H 2.791174 2.627860 11.191462 9.739048 5.562857 40 H 9.589579 7.493903 11.836318 11.426775 8.446825 41 H 9.049179 7.335269 10.910723 10.641558 6.981452 42 H 0.969571 3.603578 11.291829 9.327460 6.835313 43 H 3.612519 0.986391 11.212572 9.532664 7.205224 44 H 11.030188 10.704205 0.972899 2.524870 7.211286 45 H 8.363822 8.498345 3.343309 0.987775 6.221175 46 H 7.337422 7.542968 7.082571 6.918618 0.972692 47 H 9.528847 10.414317 4.098798 3.833785 5.721368 21 22 23 24 25 21 O 0.000000 22 O 2.854501 0.000000 23 O 4.847111 6.081200 0.000000 24 O 2.648027 3.530022 3.543492 0.000000 25 O 7.094673 9.059129 3.901330 5.723934 0.000000 26 O 4.290526 6.387559 2.640013 3.212409 2.809972 27 O 2.556660 2.558305 3.686739 2.562654 7.079497 28 O 2.463782 4.525643 2.625140 2.630108 5.090025 29 P 3.261711 1.481061 5.058898 3.112685 8.368956 30 P 4.027615 5.901042 1.473695 3.253190 3.581568 31 P 1.587779 3.089725 3.415682 1.487038 6.053370 32 H 12.201649 13.099293 7.587566 10.128405 6.462036 33 H 7.542179 9.460664 3.654985 6.633545 2.495462 34 H 4.987581 6.572282 3.778761 3.067386 3.380460 35 H 5.507713 6.853667 2.478709 3.445989 2.730158 36 H 6.551984 8.670002 4.829553 5.275188 2.053791 37 H 7.587638 8.931381 5.246153 5.439313 3.307273 38 H 7.904151 9.105867 4.104833 5.760713 2.737185 39 H 9.158179 11.025739 5.610896 7.632663 2.073242 40 H 12.309140 13.178125 7.524729 10.893993 7.760834 41 H 11.055602 12.131303 6.405478 9.908295 6.795816 42 H 8.615947 10.424314 6.733880 6.946784 3.597828 43 H 10.150472 11.394188 6.155348 8.048218 3.965291 44 H 5.186702 3.420874 5.481341 4.749250 9.210901 45 H 3.827381 2.977945 4.430499 2.017017 7.207959 46 H 5.214033 7.190690 2.753445 5.223135 4.373799 47 H 0.988513 2.019376 5.507084 2.974653 7.954521 26 27 28 29 30 26 O 0.000000 27 O 4.609100 0.000000 28 O 2.525780 2.542972 0.000000 29 P 5.891772 1.655287 4.070562 0.000000 30 P 1.586391 3.693397 1.662659 5.194320 0.000000 31 P 3.348184 1.640157 1.599360 2.752542 2.886623 32 H 8.517461 10.965072 10.079054 11.891153 8.512838 33 H 3.866747 7.104649 5.148313 8.610869 3.595606 34 H 2.047659 5.300747 3.969245 6.129115 3.320403 35 H 2.084967 5.045740 3.827145 6.050508 2.644256 36 H 2.650898 7.159745 5.143104 8.272210 4.097806 37 H 4.073960 7.570668 6.326194 8.317685 5.229530 38 H 4.131382 7.225630 6.071227 8.167437 4.623036 39 H 4.870821 9.013123 7.128099 10.256360 5.559078 40 H 9.271680 10.718031 9.953604 11.861761 8.549143 41 H 8.118200 9.604628 8.650610 10.887431 7.286760 42 H 4.917947 9.118575 7.406747 10.006455 6.324111 43 H 6.169716 9.470691 8.227529 10.422962 6.679649 44 H 7.107327 2.875226 5.308286 2.162856 6.091775 45 H 4.998247 2.603838 4.113680 2.138805 4.714326 46 H 3.345181 4.848002 2.880416 6.495799 2.152599 47 H 5.153971 2.605661 3.303957 2.789378 4.858440 31 32 33 34 35 31 P 0.000000 32 H 10.717642 0.000000 33 H 6.481263 6.438665 0.000000 34 H 4.011688 8.380259 5.253054 0.000000 35 H 4.170609 6.947803 4.097281 1.782187 0.000000 36 H 5.800289 8.054361 4.353380 2.483060 3.071892 37 H 6.492972 6.750830 5.599589 2.615511 2.797590 38 H 6.533905 4.757318 4.149119 3.628743 2.400417 39 H 8.070983 5.302595 3.333811 5.057226 4.346632 40 H 10.904041 4.483371 6.196018 10.029769 8.308712 41 H 9.744181 5.265139 4.870626 9.161321 7.482441 42 H 7.807924 7.754109 6.051485 3.884228 4.488989 43 H 8.805020 3.213954 5.078059 5.695117 4.664853 44 H 4.408961 11.650898 9.048735 7.453844 6.895728 45 H 2.775693 10.489903 7.935021 4.613466 4.607957 46 H 4.430541 8.953356 3.100557 5.313114 4.495891 47 H 2.123216 12.825611 8.421910 5.635002 6.167306 36 37 38 39 40 36 H 0.000000 37 H 2.796420 0.000000 38 H 3.761326 2.412661 0.000000 39 H 3.424411 3.863122 3.047948 0.000000 40 H 9.776705 9.449979 7.063805 7.246418 0.000000 41 H 8.831835 8.945664 6.626468 6.589755 1.742372 42 H 2.467652 2.301685 4.054832 3.633542 10.508360 43 H 5.121482 3.724913 2.294310 2.830951 6.606298 44 H 9.532562 9.306966 8.652383 10.925249 11.147087 45 H 6.991419 6.518059 6.580472 8.952451 11.191017 46 H 5.355419 6.913102 5.910254 6.058803 8.011612 47 H 7.384439 8.202864 8.555760 10.002852 12.940249 41 42 43 44 45 41 H 0.000000 42 H 9.910972 0.000000 43 H 6.578428 4.546761 0.000000 44 H 10.314599 11.206420 10.758160 0.000000 45 H 10.392653 8.372214 8.812602 3.381698 0.000000 46 H 6.473530 7.666345 7.582096 7.054946 6.526839 47 H 11.734162 9.340124 10.831403 4.825792 3.660856 46 47 46 H 0.000000 47 H 6.066095 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.694739 -1.442657 -1.738215 2 6 0 3.004940 -0.651713 1.603467 3 6 0 -0.152253 2.026694 -0.152707 4 6 0 4.307801 -1.907098 0.495628 5 6 0 5.110828 -2.921289 -0.066796 6 6 0 4.295714 -0.684744 -0.182887 7 6 0 1.141514 2.733101 0.229790 8 6 0 2.000211 3.146724 -0.985470 9 6 0 2.903542 1.915051 -1.158876 10 6 0 3.160246 1.543150 0.320760 11 7 0 5.231635 -4.143799 0.501083 12 7 0 5.798846 -2.661191 -1.196032 13 7 0 4.975068 -0.398688 -1.308622 14 7 0 3.491478 -1.869912 1.610433 15 7 0 3.440684 0.121228 0.539013 16 8 0 2.827463 4.254957 -0.681744 17 8 0 4.037145 2.186127 -1.916928 18 8 0 -5.867869 -2.761716 -1.276715 19 8 0 -4.714767 -0.868612 -2.441101 20 8 0 -0.632108 -0.082854 2.853641 21 8 0 -5.064084 0.938147 1.294362 22 8 0 -6.651794 -0.354674 -0.694599 23 8 0 -0.689912 -0.928434 0.357896 24 8 0 -3.410446 1.041335 -0.771280 25 8 0 1.966024 1.852094 1.017477 26 8 0 -0.833404 1.612568 1.059598 27 8 0 -4.355780 -1.188853 0.065262 28 8 0 -2.772354 0.084726 1.594139 29 15 0 -5.522984 -1.219768 -1.108047 30 15 0 -1.129355 0.079325 1.339266 31 15 0 -3.864861 0.327670 0.451615 32 1 0 6.267851 -1.280813 -2.648187 33 1 0 2.313054 -0.244308 2.325911 34 1 0 -0.834747 2.704145 -0.672848 35 1 0 0.033769 1.151573 -0.779582 36 1 0 0.905210 3.603059 0.853615 37 1 0 1.396356 3.330150 -1.885776 38 1 0 2.290453 1.108015 -1.596576 39 1 0 3.996500 2.136792 0.710155 40 1 0 5.711270 -4.866387 -0.014846 41 1 0 4.616893 -4.400740 1.258485 42 1 0 2.266019 5.042826 -0.617635 43 1 0 4.545222 1.341331 -1.950753 44 1 0 -5.180103 -3.254173 -1.757338 45 1 0 -4.146250 -0.077083 -2.279953 46 1 0 -0.585137 -1.020577 3.107803 47 1 0 -5.910936 0.762523 0.815659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2008886 0.0585082 0.0525996 509 basis functions, 1004 primitive gaussians, 509 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4069.2366360202 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -2666.67203955 A.U. after 10 cycles Convg = 0.3224D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000165631 RMS 0.000014373 Step number 82 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.53D+00 RLast= 3.15D-02 DXMaxT set to 4.00D-01 Eigenvalues --- 0.00106 0.00118 0.00252 0.00304 0.00381 Eigenvalues --- 0.00502 0.00552 0.00715 0.00755 0.00872 Eigenvalues --- 0.01060 0.01416 0.01885 0.01937 0.02116 Eigenvalues --- 0.02138 0.02254 0.02280 0.02402 0.02514 Eigenvalues --- 0.02799 0.02867 0.03038 0.03361 0.03458 Eigenvalues --- 0.03917 0.04260 0.04670 0.05186 0.05330 Eigenvalues --- 0.05475 0.05508 0.05639 0.05872 0.06070 Eigenvalues --- 0.06150 0.06515 0.06788 0.06987 0.07556 Eigenvalues --- 0.07837 0.09528 0.10381 0.12077 0.12933 Eigenvalues --- 0.13281 0.13560 0.13814 0.14847 0.14969 Eigenvalues --- 0.15317 0.15417 0.15790 0.15949 0.15993 Eigenvalues --- 0.16000 0.16010 0.16133 0.16217 0.16246 Eigenvalues --- 0.16558 0.16731 0.17175 0.17287 0.17966 Eigenvalues --- 0.18691 0.19094 0.20097 0.20775 0.21152 Eigenvalues --- 0.21457 0.22955 0.23373 0.23700 0.23851 Eigenvalues --- 0.24161 0.24575 0.24991 0.25045 0.25629 Eigenvalues --- 0.25988 0.26377 0.26723 0.28172 0.28849 Eigenvalues --- 0.29451 0.31825 0.33180 0.33935 0.34083 Eigenvalues --- 0.34250 0.34304 0.34459 0.35903 0.37077 Eigenvalues --- 0.38876 0.39896 0.40345 0.41174 0.43311 Eigenvalues --- 0.43764 0.44056 0.44340 0.45324 0.47699 Eigenvalues --- 0.48862 0.50263 0.51109 0.51185 0.51617 Eigenvalues --- 0.52677 0.53545 0.54453 0.55183 0.56596 Eigenvalues --- 0.57882 0.60600 0.61333 0.62235 0.64494 Eigenvalues --- 0.68150 0.75998 0.76448 0.76982 0.78495 Eigenvalues --- 0.78925 0.88711 0.95548 0.97342 0.97599 Eigenvalues --- 0.98896 0.99391 0.99769 1.00820 1.02267 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.82607 -0.97427 -1.07205 1.72329 -0.43650 DIIS coeff's: 0.00064 -0.13662 -0.06918 0.14836 0.09685 DIIS coeff's: 0.11371 -0.09664 -0.12080 -0.07749 0.11566 DIIS coeff's: -0.01180 -0.02444 -0.00993 0.00513 Cosine: 0.919 > 0.500 Length: 2.034 GDIIS step was calculated using 19 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00152981 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52802 0.00000 0.00000 0.00001 0.00001 2.52803 R2 2.52994 -0.00000 -0.00002 0.00001 -0.00001 2.52993 R3 2.05511 0.00000 0.00000 -0.00000 0.00000 2.05512 R4 2.47891 -0.00000 -0.00001 -0.00000 -0.00001 2.47890 R5 2.61874 0.00001 0.00004 -0.00001 0.00004 2.61877 R6 2.04109 0.00000 0.00002 -0.00001 0.00001 2.04109 R7 2.87781 -0.00001 0.00002 -0.00004 -0.00003 2.87779 R8 2.74183 0.00002 0.00004 0.00003 0.00006 2.74189 R9 2.06602 0.00000 0.00001 -0.00000 0.00001 2.06603 R10 2.06440 -0.00001 -0.00002 0.00001 -0.00001 2.06439 R11 2.66562 0.00000 -0.00000 -0.00000 -0.00000 2.66562 R12 2.64202 -0.00000 0.00001 -0.00001 -0.00000 2.64202 R13 2.61203 -0.00000 -0.00000 -0.00000 -0.00000 2.61203 R14 2.55750 0.00000 0.00003 0.00001 0.00005 2.55755 R15 2.54671 -0.00000 -0.00002 0.00001 -0.00001 2.54670 R16 2.54281 0.00000 0.00000 0.00000 0.00001 2.54281 R17 2.60605 0.00000 0.00001 0.00000 0.00001 2.60606 R18 2.91857 0.00000 0.00005 0.00000 0.00005 2.91863 R19 2.72307 -0.00001 -0.00007 0.00000 -0.00007 2.72300 R20 2.07166 0.00001 0.00002 0.00001 0.00003 2.07169 R21 2.90496 -0.00000 -0.00004 0.00001 -0.00002 2.90493 R22 2.67567 -0.00001 -0.00005 0.00001 -0.00005 2.67562 R23 2.07770 0.00000 0.00001 0.00000 0.00002 2.07772 R24 2.92360 -0.00000 -0.00007 0.00005 -0.00002 2.92358 R25 2.62745 -0.00001 -0.00003 0.00001 -0.00002 2.62743 R26 2.08622 -0.00000 0.00002 -0.00002 0.00000 2.08622 R27 2.76969 -0.00001 -0.00003 0.00000 -0.00003 2.76965 R28 2.67717 0.00001 0.00005 -0.00001 0.00004 2.67721 R29 2.07299 0.00000 0.00001 -0.00001 -0.00000 2.07299 R30 1.90700 0.00000 0.00002 0.00000 0.00002 1.90702 R31 1.90627 0.00000 0.00002 -0.00000 0.00002 1.90629 R32 1.83222 -0.00000 0.00001 -0.00000 0.00000 1.83223 R33 1.86401 -0.00001 0.00002 -0.00003 -0.00001 1.86400 R34 3.00282 0.00006 0.00008 0.00003 0.00011 3.00293 R35 1.83851 0.00000 0.00002 -0.00001 0.00000 1.83852 R36 3.01975 0.00003 0.00014 -0.00000 0.00014 3.01989 R37 1.86662 -0.00000 -0.00012 0.00004 -0.00008 1.86654 R38 3.02763 0.00003 0.00009 0.00001 0.00009 3.02772 R39 1.83812 0.00000 0.00003 -0.00002 0.00001 1.83814 R40 3.00047 -0.00003 -0.00005 -0.00001 -0.00007 3.00040 R41 1.86802 0.00003 0.00003 0.00004 0.00007 1.86809 R42 2.79880 0.00001 -0.00000 0.00001 0.00001 2.79881 R43 2.78488 -0.00000 0.00000 -0.00001 -0.00001 2.78487 R44 2.81010 -0.00001 -0.00010 0.00001 -0.00008 2.81001 R45 2.99785 0.00003 0.00006 0.00000 0.00006 2.99791 R46 3.12804 -0.00017 -0.00044 -0.00008 -0.00052 3.12752 R47 3.09945 0.00002 0.00008 0.00004 0.00012 3.09957 R48 3.14197 -0.00005 -0.00016 -0.00001 -0.00017 3.14180 R49 3.02235 -0.00003 0.00002 -0.00002 -0.00001 3.02234 A1 2.24218 -0.00000 0.00000 -0.00001 -0.00001 2.24217 A2 2.01935 -0.00000 0.00000 -0.00000 -0.00000 2.01935 A3 2.02165 0.00000 -0.00001 0.00002 0.00001 2.02166 A4 1.98824 -0.00000 -0.00000 -0.00002 -0.00002 1.98822 A5 2.19484 -0.00000 0.00001 -0.00001 -0.00000 2.19484 A6 2.09997 0.00001 -0.00001 0.00004 0.00002 2.09999 A7 1.89797 -0.00001 -0.00002 -0.00004 -0.00006 1.89791 A8 1.94164 0.00001 -0.00010 0.00013 0.00002 1.94167 A9 1.95094 0.00000 0.00002 -0.00002 0.00000 1.95094 A10 1.85596 -0.00000 -0.00003 -0.00003 -0.00005 1.85590 A11 1.90790 0.00001 -0.00002 0.00005 0.00003 1.90794 A12 1.90675 -0.00000 0.00014 -0.00008 0.00005 1.90681 A13 2.02642 0.00000 0.00003 -0.00002 0.00001 2.02644 A14 2.31465 -0.00000 -0.00003 0.00001 -0.00003 2.31463 A15 1.94206 0.00000 -0.00000 0.00001 0.00001 1.94207 A16 2.13291 -0.00000 -0.00001 -0.00001 -0.00001 2.13290 A17 2.07826 0.00000 -0.00000 0.00000 0.00000 2.07826 A18 2.07186 0.00000 0.00001 0.00001 0.00001 2.07188 A19 2.19878 0.00000 -0.00005 0.00003 -0.00002 2.19876 A20 1.83618 -0.00000 0.00001 -0.00002 -0.00001 1.83617 A21 2.24814 0.00000 0.00005 -0.00001 0.00004 2.24817 A22 1.98116 0.00001 -0.00001 0.00009 0.00007 1.98123 A23 1.91750 -0.00001 -0.00010 0.00001 -0.00009 1.91741 A24 1.90488 -0.00001 -0.00007 -0.00001 -0.00008 1.90480 A25 1.85015 -0.00000 0.00006 0.00000 0.00006 1.85021 A26 1.93379 -0.00000 0.00000 -0.00003 -0.00003 1.93376 A27 1.87282 0.00001 0.00013 -0.00007 0.00006 1.87288 A28 1.77307 0.00000 0.00000 -0.00001 -0.00001 1.77306 A29 1.94515 -0.00000 0.00002 0.00001 0.00003 1.94519 A30 1.96453 0.00000 -0.00007 0.00007 -0.00000 1.96453 A31 1.88388 -0.00000 0.00006 -0.00009 -0.00003 1.88385 A32 1.94340 -0.00000 -0.00003 0.00001 -0.00001 1.94339 A33 1.94546 0.00000 0.00001 0.00000 0.00001 1.94548 A34 1.75404 0.00000 0.00006 -0.00003 0.00003 1.75407 A35 1.96535 -0.00000 0.00002 -0.00003 -0.00001 1.96534 A36 1.87979 0.00000 -0.00006 0.00004 -0.00002 1.87977 A37 2.01863 -0.00000 0.00004 -0.00002 0.00001 2.01865 A38 1.87088 0.00000 -0.00008 0.00006 -0.00002 1.87086 A39 1.95967 -0.00000 0.00002 -0.00001 0.00001 1.95968 A40 1.99038 -0.00000 0.00003 -0.00001 0.00003 1.99040 A41 1.85256 -0.00000 -0.00007 0.00002 -0.00005 1.85251 A42 1.91335 -0.00000 0.00006 -0.00003 0.00003 1.91338 A43 1.87510 0.00000 -0.00005 0.00002 -0.00003 1.87507 A44 1.90317 -0.00000 0.00006 -0.00005 0.00001 1.90318 A45 1.92840 -0.00000 -0.00003 0.00005 0.00001 1.92841 A46 2.06543 0.00000 -0.00012 -0.00002 -0.00014 2.06529 A47 2.08373 -0.00000 -0.00012 -0.00003 -0.00015 2.08358 A48 2.08418 -0.00000 -0.00012 -0.00004 -0.00016 2.08402 A49 2.06652 -0.00000 -0.00001 0.00001 -0.00000 2.06652 A50 1.95420 0.00000 0.00003 -0.00001 0.00002 1.95421 A51 1.81290 0.00000 0.00001 0.00001 0.00001 1.81292 A52 1.84530 0.00000 -0.00001 0.00002 0.00001 1.84531 A53 2.20849 0.00000 -0.00003 0.00001 -0.00003 2.20846 A54 2.22393 -0.00001 0.00009 -0.00006 0.00002 2.22396 A55 1.88797 0.00000 0.00001 0.00001 0.00002 1.88799 A56 1.84593 -0.00001 0.00000 -0.00007 -0.00007 1.84586 A57 1.97163 -0.00001 0.00004 -0.00005 -0.00001 1.97161 A58 1.90826 0.00000 0.00006 0.00002 0.00008 1.90834 A59 1.93859 0.00001 0.00014 0.00005 0.00019 1.93878 A60 1.89832 -0.00001 0.00003 -0.00001 0.00002 1.89834 A61 1.92499 0.00000 0.00000 -0.00001 -0.00001 1.92497 A62 2.10685 -0.00003 -0.00007 -0.00006 -0.00013 2.10671 A63 1.97719 0.00002 0.00014 0.00005 0.00019 1.97738 A64 2.17244 -0.00002 0.00003 0.00000 0.00004 2.17248 A65 1.80746 0.00001 -0.00002 0.00012 0.00010 1.80756 A66 2.01641 -0.00000 -0.00011 -0.00002 -0.00014 2.01627 A67 1.81977 -0.00000 0.00003 -0.00000 0.00003 1.81980 A68 2.08289 -0.00001 -0.00009 -0.00009 -0.00019 2.08270 A69 1.80346 0.00001 0.00001 -0.00001 0.00001 1.80346 A70 1.90567 0.00001 0.00020 0.00002 0.00022 1.90589 A71 2.05745 0.00000 0.00001 0.00009 0.00010 2.05756 A72 1.77886 0.00001 -0.00012 0.00002 -0.00010 1.77876 A73 1.73364 0.00001 0.00010 0.00001 0.00011 1.73375 A74 2.08047 -0.00001 0.00012 -0.00011 0.00001 2.08048 A75 1.98119 0.00000 -0.00012 0.00004 -0.00008 1.98110 A76 1.78057 -0.00002 0.00002 -0.00006 -0.00004 1.78053 A77 2.07461 0.00001 0.00011 0.00002 0.00014 2.07475 A78 1.82809 -0.00001 -0.00004 -0.00001 -0.00005 1.82804 A79 1.76722 -0.00000 0.00002 -0.00001 0.00001 1.76723 A80 1.91930 -0.00000 -0.00004 -0.00006 -0.00011 1.91920 A81 2.03939 0.00000 0.00001 0.00008 0.00009 2.03948 A82 1.80522 -0.00000 -0.00009 -0.00002 -0.00011 1.80510 D1 -0.00291 0.00000 -0.00001 0.00004 0.00003 -0.00288 D2 -3.14137 -0.00000 0.00001 -0.00006 -0.00005 -3.14142 D3 0.00017 -0.00000 -0.00003 -0.00002 -0.00006 0.00011 D4 3.13862 0.00000 -0.00005 0.00008 0.00002 3.13865 D5 0.01066 -0.00000 0.00004 -0.00006 -0.00002 0.01064 D6 3.13437 0.00000 -0.00004 -0.00000 -0.00004 3.13433 D7 -0.01341 -0.00000 0.00005 -0.00007 -0.00002 -0.01344 D8 -3.04914 0.00000 -0.00029 0.00020 -0.00010 -3.04924 D9 -3.13819 -0.00000 0.00012 -0.00013 -0.00001 -3.13820 D10 0.10926 0.00000 -0.00022 0.00014 -0.00008 0.10918 D11 3.08039 0.00001 -0.00001 0.00021 0.00019 3.08058 D12 1.01246 0.00000 -0.00001 0.00014 0.00013 1.01259 D13 -1.03654 0.00001 -0.00007 0.00022 0.00015 -1.03638 D14 -1.16445 -0.00000 -0.00012 0.00022 0.00010 -1.16435 D15 3.05081 -0.00000 -0.00012 0.00015 0.00004 3.05085 D16 1.00181 -0.00000 -0.00017 0.00023 0.00006 1.00187 D17 0.97237 0.00000 0.00000 0.00019 0.00019 0.97256 D18 -1.09555 0.00000 0.00001 0.00012 0.00012 -1.09543 D19 3.13863 0.00000 -0.00005 0.00020 0.00015 3.13878 D20 -2.08214 -0.00001 0.00064 -0.00013 0.00051 -2.08164 D21 2.10861 -0.00001 0.00078 -0.00024 0.00054 2.10915 D22 0.05216 -0.00001 0.00065 -0.00015 0.00049 0.05265 D23 3.12077 -0.00000 -0.00010 -0.00001 -0.00011 3.12066 D24 -0.00223 -0.00000 -0.00005 0.00001 -0.00003 -0.00227 D25 -0.03295 0.00000 -0.00029 0.00013 -0.00016 -0.03310 D26 3.12724 0.00000 -0.00023 0.00015 -0.00008 3.12716 D27 -0.00059 0.00000 -0.00000 -0.00000 -0.00000 -0.00059 D28 3.12809 -0.00000 -0.00001 -0.00011 -0.00011 3.12798 D29 -3.13261 -0.00000 0.00015 -0.00011 0.00004 -3.13258 D30 -0.00393 -0.00000 0.00014 -0.00022 -0.00007 -0.00400 D31 -3.13381 0.00000 0.00007 0.00004 0.00011 -3.13370 D32 -0.00390 0.00000 -0.00011 0.00017 0.00006 -0.00384 D33 2.99056 -0.00000 -0.00055 -0.00014 -0.00070 2.98986 D34 0.18461 0.00000 0.00065 0.00013 0.00078 0.18539 D35 -0.16956 -0.00000 -0.00061 -0.00016 -0.00077 -0.17034 D36 -2.97551 0.00000 0.00059 0.00011 0.00071 -2.97481 D37 0.00380 -0.00000 0.00005 -0.00003 0.00002 0.00382 D38 -3.11986 -0.00000 0.00011 -0.00001 0.00010 -3.11976 D39 0.00160 0.00000 0.00004 0.00001 0.00004 0.00165 D40 -3.12400 0.00000 0.00004 0.00014 0.00018 -3.12382 D41 0.00974 0.00000 -0.00011 0.00017 0.00006 0.00980 D42 3.04423 -0.00000 0.00022 -0.00010 0.00013 3.04435 D43 3.13793 0.00000 -0.00012 0.00006 -0.00006 3.13787 D44 -0.11077 -0.00000 0.00022 -0.00021 0.00001 -0.11076 D45 -1.59205 -0.00000 -0.00028 0.00004 -0.00025 -1.59229 D46 2.68869 -0.00000 -0.00037 0.00014 -0.00022 2.68847 D47 0.48810 -0.00000 -0.00035 0.00008 -0.00027 0.48783 D48 0.51429 -0.00000 -0.00038 0.00011 -0.00027 0.51401 D49 -1.48816 -0.00000 -0.00046 0.00021 -0.00025 -1.48841 D50 2.59443 -0.00000 -0.00044 0.00015 -0.00030 2.59413 D51 2.54065 0.00000 -0.00019 0.00001 -0.00018 2.54047 D52 0.53821 0.00000 -0.00028 0.00012 -0.00016 0.53805 D53 -1.66239 0.00000 -0.00025 0.00005 -0.00020 -1.66259 D54 2.00815 0.00002 0.00047 0.00000 0.00047 2.00861 D55 -0.13895 0.00000 0.00050 -0.00011 0.00039 -0.13856 D56 -2.20616 0.00001 0.00040 -0.00004 0.00036 -2.20580 D57 -0.65941 0.00000 0.00011 -0.00005 0.00007 -0.65934 D58 -2.81762 0.00000 0.00002 0.00001 0.00004 -2.81758 D59 1.29551 0.00000 0.00003 0.00002 0.00005 1.29556 D60 1.38797 -0.00000 0.00017 -0.00008 0.00009 1.38807 D61 -0.77024 -0.00000 0.00008 -0.00001 0.00006 -0.77017 D62 -2.94030 0.00000 0.00008 -0.00001 0.00008 -2.94022 D63 -2.75453 -0.00000 0.00021 -0.00012 0.00008 -2.75445 D64 1.37044 -0.00000 0.00012 -0.00006 0.00005 1.37049 D65 -0.79962 -0.00000 0.00012 -0.00006 0.00007 -0.79955 D66 -1.26004 0.00000 0.00112 0.00012 0.00124 -1.25880 D67 3.09043 0.00000 0.00107 0.00018 0.00125 3.09168 D68 0.95102 0.00000 0.00105 0.00023 0.00128 0.95230 D69 2.66700 0.00000 0.00009 0.00003 0.00011 2.66712 D70 0.60615 -0.00000 0.00018 -0.00001 0.00017 0.60632 D71 -1.47686 0.00000 0.00023 -0.00006 0.00017 -1.47669 D72 -1.49532 0.00000 0.00017 -0.00004 0.00012 -1.49520 D73 2.72701 -0.00000 0.00026 -0.00008 0.00018 2.72719 D74 0.64400 -0.00000 0.00031 -0.00013 0.00018 0.64418 D75 0.70523 0.00000 0.00016 -0.00003 0.00013 0.70536 D76 -1.35562 -0.00000 0.00025 -0.00006 0.00019 -1.35544 D77 2.84456 -0.00000 0.00030 -0.00011 0.00018 2.84474 D78 3.12540 -0.00000 0.00034 -0.00018 0.00016 3.12556 D79 1.12225 -0.00000 0.00023 -0.00010 0.00012 1.12237 D80 -1.03239 -0.00000 0.00029 -0.00016 0.00013 -1.03226 D81 -2.46909 -0.00001 -0.00010 -0.00012 -0.00023 -2.46931 D82 0.80093 -0.00000 -0.00051 0.00020 -0.00031 0.80061 D83 -0.42118 -0.00000 -0.00020 -0.00009 -0.00029 -0.42147 D84 2.84883 -0.00000 -0.00061 0.00023 -0.00038 2.84845 D85 1.66922 -0.00000 -0.00025 -0.00004 -0.00029 1.66893 D86 -1.34395 0.00000 -0.00065 0.00027 -0.00038 -1.34433 D87 -0.29835 -0.00000 -0.00042 0.00008 -0.00035 -0.29870 D88 -2.43417 -0.00000 -0.00039 0.00006 -0.00033 -2.43450 D89 1.77477 -0.00000 -0.00041 0.00008 -0.00033 1.77443 D90 0.57753 0.00002 0.00196 0.00035 0.00231 0.57984 D91 2.88767 0.00000 0.00174 0.00030 0.00204 2.88971 D92 -1.30430 0.00001 0.00194 0.00031 0.00226 -1.30205 D93 -2.73412 0.00002 0.00051 0.00015 0.00066 -2.73346 D94 1.27831 0.00002 0.00076 0.00015 0.00090 1.27921 D95 -0.84009 0.00002 0.00054 0.00018 0.00073 -0.83936 D96 -0.62723 -0.00001 -0.00219 -0.00080 -0.00298 -0.63021 D97 -2.94014 -0.00001 -0.00224 -0.00074 -0.00298 -2.94313 D98 1.51919 0.00001 -0.00226 -0.00069 -0.00295 1.51624 D99 1.31911 -0.00002 -0.00020 -0.00028 -0.00048 1.31863 D100 -0.83198 -0.00001 -0.00018 -0.00020 -0.00039 -0.83237 D101 -2.70459 -0.00001 -0.00008 -0.00017 -0.00025 -2.70485 D102 2.31120 -0.00000 -0.00128 -0.00008 -0.00136 2.30984 D103 0.01213 -0.00002 -0.00127 -0.00014 -0.00141 0.01072 D104 -2.18515 0.00000 -0.00120 -0.00007 -0.00128 -2.18643 D105 -3.11015 0.00002 0.00030 0.00025 0.00055 -3.10960 D106 1.28824 0.00001 0.00030 0.00013 0.00043 1.28867 D107 -0.94575 0.00002 0.00030 0.00023 0.00053 -0.94523 D108 1.28579 -0.00002 -0.00040 -0.00016 -0.00056 1.28523 D109 -0.96236 -0.00002 -0.00049 -0.00014 -0.00063 -0.96299 D110 3.13032 -0.00002 -0.00042 -0.00018 -0.00061 3.12971 D111 3.06077 -0.00000 -0.00041 0.00010 -0.00031 3.06046 D112 -1.02260 0.00001 -0.00040 0.00024 -0.00016 -1.02276 D113 1.23832 -0.00001 -0.00031 0.00008 -0.00023 1.23809 D114 -2.66514 -0.00000 0.00070 -0.00020 0.00050 -2.66463 D115 -0.38355 0.00001 0.00088 -0.00012 0.00076 -0.38279 D116 1.72756 0.00001 0.00077 -0.00017 0.00059 1.72815 Item Value Threshold Converged? Maximum Force 0.000166 0.002500 YES RMS Force 0.000014 0.001667 YES Maximum Displacement 0.007567 0.010000 YES RMS Displacement 0.001530 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.3378 -DE/DX = 0.0 ! ! R2 R(1,13) 1.3388 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,14) 1.3118 -DE/DX = 0.0 ! ! R5 R(2,15) 1.3858 -DE/DX = 0.0 ! ! R6 R(2,33) 1.0801 -DE/DX = 0.0 ! ! R7 R(3,7) 1.5229 -DE/DX = 0.0 ! ! R8 R(3,26) 1.4509 -DE/DX = 0.0 ! ! R9 R(3,34) 1.0933 -DE/DX = 0.0 ! ! R10 R(3,35) 1.0924 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4106 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3981 -DE/DX = 0.0 ! ! R13 R(4,14) 1.3822 -DE/DX = 0.0 ! ! R14 R(5,11) 1.3534 -DE/DX = 0.0 ! ! R15 R(5,12) 1.3477 -DE/DX = 0.0 ! ! R16 R(6,13) 1.3456 -DE/DX = 0.0 ! ! R17 R(6,15) 1.3791 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5444 -DE/DX = 0.0 ! ! R19 R(7,25) 1.441 -DE/DX = 0.0 ! ! R20 R(7,36) 1.0963 -DE/DX = 0.0 ! ! R21 R(8,9) 1.5372 -DE/DX = 0.0 ! ! R22 R(8,16) 1.4159 -DE/DX = 0.0 ! ! R23 R(8,37) 1.0995 -DE/DX = 0.0 ! ! R24 R(9,10) 1.5471 -DE/DX = 0.0 ! ! R25 R(9,17) 1.3904 -DE/DX = 0.0 ! ! R26 R(9,38) 1.104 -DE/DX = 0.0 ! ! R27 R(10,15) 1.4657 -DE/DX = 0.0 ! ! R28 R(10,25) 1.4167 -DE/DX = 0.0 ! ! R29 R(10,39) 1.097 -DE/DX = 0.0 ! ! R30 R(11,40) 1.0091 -DE/DX = 0.0 ! ! R31 R(11,41) 1.0088 -DE/DX = 0.0 ! ! R32 R(16,42) 0.9696 -DE/DX = 0.0 ! ! R33 R(17,43) 0.9864 -DE/DX = 0.0 ! ! R34 R(18,29) 1.589 -DE/DX = 0.0001 ! ! R35 R(18,44) 0.9729 -DE/DX = 0.0 ! ! R36 R(19,29) 1.598 -DE/DX = 0.0 ! ! R37 R(19,45) 0.9878 -DE/DX = 0.0 ! ! R38 R(20,30) 1.6022 -DE/DX = 0.0 ! ! R39 R(20,46) 0.9727 -DE/DX = 0.0 ! ! R40 R(21,31) 1.5878 -DE/DX = 0.0 ! ! R41 R(21,47) 0.9885 -DE/DX = 0.0 ! ! R42 R(22,29) 1.4811 -DE/DX = 0.0 ! ! R43 R(23,30) 1.4737 -DE/DX = 0.0 ! ! R44 R(24,31) 1.487 -DE/DX = 0.0 ! ! R45 R(26,30) 1.5864 -DE/DX = 0.0 ! ! R46 R(27,29) 1.6553 -DE/DX = -0.0002 ! ! R47 R(27,31) 1.6402 -DE/DX = 0.0 ! ! R48 R(28,30) 1.6627 -DE/DX = -0.0001 ! ! R49 R(28,31) 1.5994 -DE/DX = 0.0 ! ! A1 A(12,1,13) 128.4674 -DE/DX = 0.0 ! ! A2 A(12,1,32) 115.7005 -DE/DX = 0.0 ! ! A3 A(13,1,32) 115.8319 -DE/DX = 0.0 ! ! A4 A(14,2,15) 113.918 -DE/DX = 0.0 ! ! A5 A(14,2,33) 125.755 -DE/DX = 0.0 ! ! A6 A(15,2,33) 120.3191 -DE/DX = 0.0 ! ! A7 A(7,3,26) 108.7459 -DE/DX = 0.0 ! ! A8 A(7,3,34) 111.248 -DE/DX = 0.0 ! ! A9 A(7,3,35) 111.7806 -DE/DX = 0.0 ! ! A10 A(26,3,34) 106.3386 -DE/DX = 0.0 ! ! A11 A(26,3,35) 109.3148 -DE/DX = 0.0 ! ! A12 A(34,3,35) 109.249 -DE/DX = 0.0 ! ! A13 A(5,4,6) 116.1055 -DE/DX = 0.0 ! ! A14 A(5,4,14) 132.6197 -DE/DX = 0.0 ! ! A15 A(6,4,14) 111.2717 -DE/DX = 0.0 ! ! A16 A(4,5,11) 122.2069 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.0757 -DE/DX = 0.0 ! ! A18 A(11,5,12) 118.709 -DE/DX = 0.0 ! ! A19 A(4,6,13) 125.9809 -DE/DX = 0.0 ! ! A20 A(4,6,15) 105.2056 -DE/DX = 0.0 ! ! A21 A(13,6,15) 128.8087 -DE/DX = 0.0 ! ! A22 A(3,7,8) 113.5121 -DE/DX = 0.0 ! ! A23 A(3,7,25) 109.8644 -DE/DX = 0.0 ! ! A24 A(3,7,36) 109.1416 -DE/DX = 0.0 ! ! A25 A(8,7,25) 106.0056 -DE/DX = 0.0 ! ! A26 A(8,7,36) 110.7979 -DE/DX = 0.0 ! ! A27 A(25,7,36) 107.3048 -DE/DX = 0.0 ! ! A28 A(7,8,9) 101.5897 -DE/DX = 0.0 ! ! A29 A(7,8,16) 111.449 -DE/DX = 0.0 ! ! A30 A(7,8,37) 112.5593 -DE/DX = 0.0 ! ! A31 A(9,8,16) 107.9382 -DE/DX = 0.0 ! ! A32 A(9,8,37) 111.3486 -DE/DX = 0.0 ! ! A33 A(16,8,37) 111.4667 -DE/DX = 0.0 ! ! A34 A(8,9,10) 100.4992 -DE/DX = 0.0 ! ! A35 A(8,9,17) 112.6063 -DE/DX = 0.0 ! ! A36 A(8,9,38) 107.7041 -DE/DX = 0.0 ! ! A37 A(10,9,17) 115.6593 -DE/DX = 0.0 ! ! A38 A(10,9,38) 107.1937 -DE/DX = 0.0 ! ! A39 A(17,9,38) 112.2806 -DE/DX = 0.0 ! ! A40 A(9,10,15) 114.0403 -DE/DX = 0.0 ! ! A41 A(9,10,25) 106.1441 -DE/DX = 0.0 ! ! A42 A(9,10,39) 109.6268 -DE/DX = 0.0 ! ! A43 A(15,10,25) 107.4351 -DE/DX = 0.0 ! ! A44 A(15,10,39) 109.0438 -DE/DX = 0.0 ! ! A45 A(25,10,39) 110.4891 -DE/DX = 0.0 ! ! A46 A(5,11,40) 118.3404 -DE/DX = 0.0 ! ! A47 A(5,11,41) 119.3889 -DE/DX = 0.0 ! ! A48 A(40,11,41) 119.4147 -DE/DX = 0.0 ! ! A49 A(1,12,5) 118.4029 -DE/DX = 0.0 ! ! A50 A(1,13,6) 111.9672 -DE/DX = 0.0 ! ! A51 A(2,14,4) 103.8716 -DE/DX = 0.0 ! ! A52 A(2,15,6) 105.728 -DE/DX = 0.0 ! ! A53 A(2,15,10) 126.5371 -DE/DX = 0.0 ! ! A54 A(6,15,10) 127.4219 -DE/DX = 0.0 ! ! A55 A(8,16,42) 108.1728 -DE/DX = 0.0 ! ! A56 A(9,17,43) 105.764 -DE/DX = 0.0 ! ! A57 A(29,18,44) 112.9659 -DE/DX = 0.0 ! ! A58 A(29,19,45) 109.3352 -DE/DX = 0.0 ! ! A59 A(30,20,46) 111.0729 -DE/DX = 0.0 ! ! A60 A(31,21,47) 108.7659 -DE/DX = 0.0 ! ! A61 A(7,25,10) 110.2936 -DE/DX = 0.0 ! ! A62 A(3,26,30) 120.7134 -DE/DX = 0.0 ! ! A63 A(29,27,31) 113.2844 -DE/DX = 0.0 ! ! A64 A(30,28,31) 124.4718 -DE/DX = 0.0 ! ! A65 A(18,29,19) 103.5601 -DE/DX = 0.0 ! ! A66 A(18,29,22) 115.5316 -DE/DX = 0.0 ! ! A67 A(18,29,27) 104.2649 -DE/DX = 0.0 ! ! A68 A(19,29,22) 119.3406 -DE/DX = 0.0 ! ! A69 A(19,29,27) 103.3304 -DE/DX = 0.0 ! ! A70 A(22,29,27) 109.1867 -DE/DX = 0.0 ! ! A71 A(20,30,23) 117.8833 -DE/DX = 0.0 ! ! A72 A(20,30,26) 101.9213 -DE/DX = 0.0 ! ! A73 A(20,30,28) 99.3304 -DE/DX = 0.0 ! ! A74 A(23,30,26) 119.2023 -DE/DX = 0.0 ! ! A75 A(23,30,28) 113.5137 -DE/DX = 0.0 ! ! A76 A(26,30,28) 102.0189 -DE/DX = 0.0 ! ! A77 A(21,31,24) 118.8664 -DE/DX = 0.0 ! ! A78 A(21,31,27) 104.7419 -DE/DX = 0.0 ! ! A79 A(21,31,28) 101.2545 -DE/DX = 0.0 ! ! A80 A(24,31,27) 109.968 -DE/DX = 0.0 ! ! A81 A(24,31,28) 116.8483 -DE/DX = 0.0 ! ! A82 A(27,31,28) 103.4314 -DE/DX = 0.0 ! ! D1 D(13,1,12,5) -0.1666 -DE/DX = 0.0 ! ! D2 D(32,1,12,5) -179.9872 -DE/DX = 0.0 ! ! D3 D(12,1,13,6) 0.0095 -DE/DX = 0.0 ! ! D4 D(32,1,13,6) 179.8299 -DE/DX = 0.0 ! ! D5 D(15,2,14,4) 0.6108 -DE/DX = 0.0 ! ! D6 D(33,2,14,4) 179.586 -DE/DX = 0.0 ! ! D7 D(14,2,15,6) -0.7686 -DE/DX = 0.0 ! ! D8 D(14,2,15,10) -174.703 -DE/DX = 0.0 ! ! D9 D(33,2,15,6) -179.8052 -DE/DX = 0.0 ! ! D10 D(33,2,15,10) 6.2604 -DE/DX = 0.0 ! ! D11 D(26,3,7,8) 176.4932 -DE/DX = 0.0 ! ! D12 D(26,3,7,25) 58.0098 -DE/DX = 0.0 ! ! D13 D(26,3,7,36) -59.3893 -DE/DX = 0.0 ! ! D14 D(34,3,7,8) -66.7181 -DE/DX = 0.0 ! ! D15 D(34,3,7,25) 174.7984 -DE/DX = 0.0 ! ! D16 D(34,3,7,36) 57.3994 -DE/DX = 0.0 ! ! D17 D(35,3,7,8) 55.7129 -DE/DX = 0.0 ! ! D18 D(35,3,7,25) -62.7705 -DE/DX = 0.0 ! ! D19 D(35,3,7,36) 179.8304 -DE/DX = 0.0 ! ! D20 D(7,3,26,30) -119.2981 -DE/DX = 0.0 ! ! D21 D(34,3,26,30) 120.8143 -DE/DX = 0.0 ! ! D22 D(35,3,26,30) 2.9886 -DE/DX = 0.0 ! ! D23 D(6,4,5,11) 178.8069 -DE/DX = 0.0 ! ! D24 D(6,4,5,12) -0.1279 -DE/DX = 0.0 ! ! D25 D(14,4,5,11) -1.8876 -DE/DX = 0.0 ! ! D26 D(14,4,5,12) 179.1776 -DE/DX = 0.0 ! ! D27 D(5,4,6,13) -0.0339 -DE/DX = 0.0 ! ! D28 D(5,4,6,15) 179.2264 -DE/DX = 0.0 ! ! D29 D(14,4,6,13) -179.4855 -DE/DX = 0.0 ! ! D30 D(14,4,6,15) -0.2252 -DE/DX = 0.0 ! ! D31 D(5,4,14,2) -179.5541 -DE/DX = 0.0 ! ! D32 D(6,4,14,2) -0.2233 -DE/DX = 0.0 ! ! D33 D(4,5,11,40) 171.3462 -DE/DX = 0.0 ! ! D34 D(4,5,11,41) 10.5771 -DE/DX = 0.0 ! ! D35 D(12,5,11,40) -9.7153 -DE/DX = 0.0 ! ! D36 D(12,5,11,41) -170.4844 -DE/DX = 0.0 ! ! D37 D(4,5,12,1) 0.2177 -DE/DX = 0.0 ! ! D38 D(11,5,12,1) -178.7546 -DE/DX = 0.0 ! ! D39 D(4,6,13,1) 0.0919 -DE/DX = 0.0 ! ! D40 D(15,6,13,1) -178.9921 -DE/DX = 0.0 ! ! D41 D(4,6,15,2) 0.5581 -DE/DX = 0.0 ! ! D42 D(4,6,15,10) 174.4214 -DE/DX = 0.0 ! ! D43 D(13,6,15,2) 179.79 -DE/DX = 0.0 ! ! D44 D(13,6,15,10) -6.3467 -DE/DX = 0.0 ! ! D45 D(3,7,8,9) -91.2176 -DE/DX = 0.0 ! ! D46 D(3,7,8,16) 154.0508 -DE/DX = 0.0 ! ! D47 D(3,7,8,37) 27.9658 -DE/DX = 0.0 ! ! D48 D(25,7,8,9) 29.4665 -DE/DX = 0.0 ! ! D49 D(25,7,8,16) -85.2651 -DE/DX = 0.0 ! ! D50 D(25,7,8,37) 148.6499 -DE/DX = 0.0 ! ! D51 D(36,7,8,9) 145.5686 -DE/DX = 0.0 ! ! D52 D(36,7,8,16) 30.837 -DE/DX = 0.0 ! ! D53 D(36,7,8,37) -95.248 -DE/DX = 0.0 ! ! D54 D(3,7,25,10) 115.0584 -DE/DX = 0.0 ! ! D55 D(8,7,25,10) -7.9612 -DE/DX = 0.0 ! ! D56 D(36,7,25,10) -126.4036 -DE/DX = 0.0 ! ! D57 D(7,8,9,10) -37.7812 -DE/DX = 0.0 ! ! D58 D(7,8,9,17) -161.4375 -DE/DX = 0.0 ! ! D59 D(7,8,9,38) 74.2272 -DE/DX = 0.0 ! ! D60 D(16,8,9,10) 79.5251 -DE/DX = 0.0 ! ! D61 D(16,8,9,17) -44.1312 -DE/DX = 0.0 ! ! D62 D(16,8,9,38) -168.4665 -DE/DX = 0.0 ! ! D63 D(37,8,9,10) -157.8232 -DE/DX = 0.0 ! ! D64 D(37,8,9,17) 78.5205 -DE/DX = 0.0 ! ! D65 D(37,8,9,38) -45.8148 -DE/DX = 0.0 ! ! D66 D(7,8,16,42) -72.195 -DE/DX = 0.0 ! ! D67 D(9,8,16,42) 177.0688 -DE/DX = 0.0 ! ! D68 D(37,8,16,42) 54.4895 -DE/DX = 0.0 ! ! D69 D(8,9,10,15) 152.8079 -DE/DX = 0.0 ! ! D70 D(8,9,10,25) 34.7297 -DE/DX = 0.0 ! ! D71 D(8,9,10,39) -84.6177 -DE/DX = 0.0 ! ! D72 D(17,9,10,15) -85.6758 -DE/DX = 0.0 ! ! D73 D(17,9,10,25) 156.246 -DE/DX = 0.0 ! ! D74 D(17,9,10,39) 36.8986 -DE/DX = 0.0 ! ! D75 D(38,9,10,15) 40.4066 -DE/DX = 0.0 ! ! D76 D(38,9,10,25) -77.6716 -DE/DX = 0.0 ! ! D77 D(38,9,10,39) 162.981 -DE/DX = 0.0 ! ! D78 D(8,9,17,43) 179.0725 -DE/DX = 0.0 ! ! D79 D(10,9,17,43) 64.3003 -DE/DX = 0.0 ! ! D80 D(38,9,17,43) -59.1517 -DE/DX = 0.0 ! ! D81 D(9,10,15,2) -141.4682 -DE/DX = 0.0 ! ! D82 D(9,10,15,6) 45.8898 -DE/DX = 0.0 ! ! D83 D(25,10,15,2) -24.1318 -DE/DX = 0.0 ! ! D84 D(25,10,15,6) 163.2262 -DE/DX = 0.0 ! ! D85 D(39,10,15,2) 95.6391 -DE/DX = 0.0 ! ! D86 D(39,10,15,6) -77.0029 -DE/DX = 0.0 ! ! D87 D(9,10,25,7) -17.0943 -DE/DX = 0.0 ! ! D88 D(15,10,25,7) -139.4677 -DE/DX = 0.0 ! ! D89 D(39,10,25,7) 101.6866 -DE/DX = 0.0 ! ! D90 D(44,18,29,19) 33.0899 -DE/DX = 0.0 ! ! D91 D(44,18,29,22) 165.4513 -DE/DX = 0.0 ! ! D92 D(44,18,29,27) -74.7311 -DE/DX = 0.0 ! ! D93 D(45,19,29,18) -156.6536 -DE/DX = 0.0 ! ! D94 D(45,19,29,22) 73.2417 -DE/DX = 0.0 ! ! D95 D(45,19,29,27) -48.1334 -DE/DX = 0.0 ! ! D96 D(46,20,30,23) -35.9375 -DE/DX = 0.0 ! ! D97 D(46,20,30,26) -168.4577 -DE/DX = 0.0 ! ! D98 D(46,20,30,28) 87.0431 -DE/DX = 0.0 ! ! D99 D(47,21,31,24) 75.5797 -DE/DX = 0.0 ! ! D100 D(47,21,31,27) -47.6689 -DE/DX = 0.0 ! ! D101 D(47,21,31,28) -154.9619 -DE/DX = 0.0 ! ! D102 D(3,26,30,20) 132.4219 -DE/DX = 0.0 ! ! D103 D(3,26,30,23) 0.695 -DE/DX = 0.0 ! ! D104 D(3,26,30,28) -125.1999 -DE/DX = 0.0 ! ! D105 D(31,27,29,18) -178.1984 -DE/DX = 0.0 ! ! D106 D(31,27,29,19) 73.8106 -DE/DX = 0.0 ! ! D107 D(31,27,29,22) -54.1877 -DE/DX = 0.0 ! ! D108 D(29,27,31,21) 73.6704 -DE/DX = 0.0 ! ! D109 D(29,27,31,24) -55.1393 -DE/DX = 0.0 ! ! D110 D(29,27,31,28) 179.3539 -DE/DX = 0.0 ! ! D111 D(31,28,30,20) 175.3694 -DE/DX = 0.0 ! ! D112 D(31,28,30,23) -58.5907 -DE/DX = 0.0 ! ! D113 D(31,28,30,26) 70.9505 -DE/DX = 0.0 ! ! D114 D(30,28,31,21) -152.7011 -DE/DX = 0.0 ! ! D115 D(30,28,31,24) -21.9756 -DE/DX = 0.0 ! ! D116 D(30,28,31,27) 98.982 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362047 0.000000 3 C 6.981229 4.497318 0.000000 4 C 2.670086 2.121496 5.982235 0.000000 5 C 2.306718 3.517885 7.224260 1.410587 0.000000 6 C 2.225028 2.204144 5.209339 1.398098 2.383279 7 C 6.483970 4.100769 1.522874 5.623833 6.914878 8 C 5.939578 4.705337 2.565358 5.749760 6.880456 9 C 4.404614 3.772147 3.219119 4.395242 5.427240 10 C 4.424713 2.546935 3.380922 3.640285 4.887350 11 N 3.539081 4.285801 8.215149 2.419986 1.353371 12 N 1.337769 4.436340 7.647246 2.377727 1.347663 13 N 1.338787 3.525009 5.788613 2.444559 2.814974 14 N 4.031172 1.311785 5.618628 1.382228 2.557495 15 N 3.565427 1.385775 4.125345 2.206328 3.523251 16 O 6.465308 5.415634 3.758157 6.445815 7.555820 17 O 3.993449 4.638099 4.548511 4.759010 5.537281 18 O 11.646751 9.564220 7.540593 10.364161 11.046319 19 O 10.448991 8.717767 5.868227 9.545133 10.314704 20 O 7.934936 3.887757 3.703861 5.769818 7.040382 21 O 11.428781 8.229967 5.234982 9.826781 10.967080 22 O 12.438237 9.930854 6.943242 11.132807 12.055743 23 O 6.739575 3.908958 3.046732 5.094496 6.148204 24 O 9.487338 7.047199 3.459681 8.358807 9.423948 25 O 5.687930 2.773405 2.426296 4.459570 5.818128 26 O 7.731676 4.489504 1.450913 6.256045 7.560325 27 O 10.214201 7.538886 5.296876 8.703949 9.624731 28 O 9.226546 5.824050 3.699681 7.436578 8.598802 29 P 11.237620 8.966631 6.347987 9.984414 10.819303 30 P 7.639083 4.206735 2.640636 5.849809 7.065450 31 P 9.965710 7.034211 4.127390 8.472811 9.559680 32 H 1.087520 5.396195 7.640992 3.757340 3.270083 33 H 5.421159 1.080097 4.168781 3.177078 4.551792 34 H 7.808019 5.584495 1.093291 7.005333 8.207476 35 H 6.300444 4.214098 1.092435 5.408233 6.547732 36 H 7.424044 4.803564 2.148450 6.485955 7.816744 37 H 6.424762 5.533317 2.664717 6.447974 7.495764 38 H 4.256190 3.721210 2.982539 4.187830 5.150731 39 H 4.657359 3.091433 4.238962 4.061524 5.237324 40 H 3.833041 5.263710 9.050662 3.314770 2.036329 41 H 4.346518 4.095438 8.126999 2.625973 2.046733 42 H 7.421140 6.156872 3.893745 7.328689 8.474874 43 H 3.019463 4.356279 5.076313 4.073505 4.694586 44 H 11.024707 9.222947 7.466035 9.844328 10.434175 45 H 9.950043 8.157860 4.990298 9.084261 9.933835 46 H 7.943481 3.909954 4.483768 5.616958 6.792260 47 H 12.086223 9.061652 5.974805 10.566545 11.654547 6 7 8 9 10 6 C 0.000000 7 C 4.669148 0.000000 8 C 4.538019 1.544442 0.000000 9 C 3.106386 2.387958 1.537236 0.000000 10 C 2.550777 2.345109 2.371364 1.547104 0.000000 11 N 3.648126 8.005901 8.111946 6.699638 6.055127 12 N 2.681830 7.267881 6.943043 5.415363 5.190314 13 N 1.345596 5.183720 4.639412 3.109185 3.117563 14 N 2.295085 5.349415 5.842022 4.726594 3.663600 15 N 1.379061 3.493377 3.681390 2.527677 1.465654 16 O 5.177380 2.447318 1.415901 2.389268 2.910267 17 O 3.363876 3.645855 2.437101 1.390389 2.487895 18 O 10.431140 9.032940 9.843839 9.941011 10.128705 19 O 9.290969 7.375772 7.958185 8.211670 8.686789 20 O 5.819468 4.237916 5.665514 5.709006 4.841625 21 O 9.613629 6.547108 7.744657 8.393795 8.303827 22 O 10.964430 8.433534 9.338179 9.832175 10.045339 23 O 5.020786 4.096018 5.064415 4.826895 4.575349 24 O 7.918994 4.958281 5.809798 6.385927 6.679698 25 O 3.647448 1.440987 2.385169 2.370531 1.416696 26 O 5.755803 2.417535 3.816452 4.356362 4.062012 27 O 8.669721 6.754926 7.765300 7.989399 8.001236 28 O 7.328540 4.918709 6.229573 6.568484 6.240532 29 P 9.876689 7.863237 8.699410 8.990885 9.223540 30 P 5.686135 3.664739 4.960597 5.086735 4.645516 31 P 8.247579 5.558695 6.664184 7.136157 7.130683 32 H 3.212837 7.118538 6.370279 4.873414 5.142628 33 H 3.227847 3.825075 4.749970 4.141890 2.816624 34 H 6.168165 2.172832 2.886277 3.851454 4.277281 35 H 4.678919 2.178797 2.808898 2.993721 3.337506 36 H 5.563731 1.096277 2.188493 3.300427 3.100378 37 H 5.236935 2.212924 1.099472 2.191461 3.342676 38 H 3.038679 2.701217 2.148028 1.103978 2.149898 39 H 2.974579 2.955890 2.807183 2.176466 1.096977 40 H 4.417938 8.871006 8.883919 7.428327 6.906702 41 H 3.998666 8.001760 8.297383 6.976275 6.191202 42 H 6.092104 2.705083 1.949657 3.237646 3.732018 43 H 2.700478 4.275163 3.266235 1.910847 2.668082 44 H 9.943439 8.930787 9.650086 9.613759 9.843487 45 H 8.719730 6.492795 7.060283 7.411139 7.922989 46 H 5.896111 5.035313 6.387903 6.244465 5.326180 47 H 10.356997 7.345983 8.456638 9.106159 9.118149 11 12 13 14 15 11 N 0.000000 12 N 2.323802 0.000000 13 N 4.167340 2.410437 0.000000 14 N 3.070727 3.718375 3.589766 0.000000 15 N 4.625949 4.038956 2.457316 2.261672 0.000000 16 O 8.815794 7.544979 5.163486 6.573356 4.353619 17 O 6.880520 5.207665 2.816204 5.402914 3.263621 18 O 11.325621 11.667427 11.097487 9.835055 9.912487 19 O 10.877233 10.737765 9.767100 9.206519 8.739122 20 O 7.510611 8.025263 6.990323 4.662951 4.689008 21 O 11.509009 11.711557 10.456923 9.010147 8.577237 22 O 12.530084 12.672407 11.643148 10.511664 10.178723 23 O 6.739717 6.893556 5.928736 4.465339 4.265726 24 O 10.158252 9.934797 8.525213 7.860310 7.035727 25 O 6.847014 6.321383 4.419401 4.065948 2.323671 26 O 8.380477 8.206073 6.587258 5.579937 4.556636 27 O 10.041921 10.338041 9.464494 8.026884 7.919950 28 O 9.118061 9.422876 8.287476 6.561743 6.302100 29 P 11.260598 11.413557 10.532022 9.437867 9.211863 30 P 7.681115 7.870079 6.671117 5.022465 4.639765 31 P 10.136208 10.248672 9.042698 7.764532 7.308984 32 H 4.380450 2.057708 2.060064 5.117726 4.485179 33 H 5.201359 5.513271 4.507769 2.131474 2.144335 34 H 9.223526 8.547813 6.617078 6.697133 5.139978 35 H 7.529866 6.924357 5.205731 5.176610 3.795705 36 H 8.880092 8.209114 6.103523 6.100407 4.318651 37 H 8.733063 7.466849 5.200435 6.607092 4.511769 38 H 6.374345 5.164898 3.091962 4.538217 2.618687 39 H 6.404303 5.468331 3.385515 4.137539 2.097789 40 H 1.009142 2.503150 4.709160 4.067907 5.508051 41 H 1.008753 3.232290 4.768097 2.792045 4.727505 42 H 9.718050 8.495134 6.117719 7.365595 5.190357 43 H 6.047257 4.261615 1.903882 4.909634 2.984558 44 H 10.690940 11.009270 10.558535 9.405019 9.538582 45 H 10.593256 10.332349 9.178527 8.756954 8.096139 46 H 7.098192 7.872093 7.127933 4.425186 4.910156 47 H 12.178991 12.364777 11.151954 9.796263 9.377664 16 17 18 19 20 16 O 0.000000 17 O 2.696120 0.000000 18 O 11.189124 11.090552 0.000000 19 O 9.286094 9.284512 2.503853 0.000000 20 O 6.579072 7.050428 7.186747 6.731999 0.000000 21 O 8.785371 9.731506 4.576625 4.164143 4.807932 22 O 10.540645 11.054555 2.597547 2.658284 6.992890 23 O 6.349828 6.100851 5.730979 4.902797 2.635734 24 O 7.017614 7.621659 4.556049 2.852622 4.703511 25 O 3.066461 3.607195 9.376590 7.999811 3.723683 26 O 4.839053 5.736804 7.066722 5.785856 2.476605 27 O 9.043897 9.260711 2.561486 2.552113 4.781634 28 O 7.343597 7.944354 5.091782 4.578753 2.488992 29 P 9.994214 10.180888 1.589025 1.597985 6.395953 30 P 6.097278 6.460197 6.112968 5.295747 1.602151 31 P 7.841893 8.456096 4.067367 3.243646 4.048327 32 H 6.807930 4.186939 12.302427 10.992301 8.905877 33 H 5.436358 5.184708 9.286751 8.514953 2.996422 34 H 3.977044 5.054840 7.454704 5.562901 4.499395 35 H 4.176756 4.288459 7.098613 5.421290 3.894549 36 H 2.545064 4.415044 9.535369 7.901591 4.466476 37 H 2.086391 2.878112 9.500040 7.435309 6.182665 38 H 3.320925 2.077471 9.035228 7.327577 5.455636 39 H 2.791174 2.627860 11.191462 9.739048 5.562857 40 H 9.589579 7.493903 11.836318 11.426775 8.446825 41 H 9.049179 7.335269 10.910723 10.641558 6.981452 42 H 0.969571 3.603578 11.291829 9.327460 6.835313 43 H 3.612519 0.986391 11.212572 9.532664 7.205224 44 H 11.030188 10.704205 0.972899 2.524870 7.211286 45 H 8.363822 8.498345 3.343309 0.987775 6.221175 46 H 7.337422 7.542968 7.082571 6.918618 0.972692 47 H 9.528847 10.414317 4.098798 3.833785 5.721368 21 22 23 24 25 21 O 0.000000 22 O 2.854501 0.000000 23 O 4.847111 6.081200 0.000000 24 O 2.648027 3.530022 3.543492 0.000000 25 O 7.094673 9.059129 3.901330 5.723934 0.000000 26 O 4.290526 6.387559 2.640013 3.212409 2.809972 27 O 2.556660 2.558305 3.686739 2.562654 7.079497 28 O 2.463782 4.525643 2.625140 2.630108 5.090025 29 P 3.261711 1.481061 5.058898 3.112685 8.368956 30 P 4.027615 5.901042 1.473695 3.253190 3.581568 31 P 1.587779 3.089725 3.415682 1.487038 6.053370 32 H 12.201649 13.099293 7.587566 10.128405 6.462036 33 H 7.542179 9.460664 3.654985 6.633545 2.495462 34 H 4.987581 6.572282 3.778761 3.067386 3.380460 35 H 5.507713 6.853667 2.478709 3.445989 2.730158 36 H 6.551984 8.670002 4.829553 5.275188 2.053791 37 H 7.587638 8.931381 5.246153 5.439313 3.307273 38 H 7.904151 9.105867 4.104833 5.760713 2.737185 39 H 9.158179 11.025739 5.610896 7.632663 2.073242 40 H 12.309140 13.178125 7.524729 10.893993 7.760834 41 H 11.055602 12.131303 6.405478 9.908295 6.795816 42 H 8.615947 10.424314 6.733880 6.946784 3.597828 43 H 10.150472 11.394188 6.155348 8.048218 3.965291 44 H 5.186702 3.420874 5.481341 4.749250 9.210901 45 H 3.827381 2.977945 4.430499 2.017017 7.207959 46 H 5.214033 7.190690 2.753445 5.223135 4.373799 47 H 0.988513 2.019376 5.507084 2.974653 7.954521 26 27 28 29 30 26 O 0.000000 27 O 4.609100 0.000000 28 O 2.525780 2.542972 0.000000 29 P 5.891772 1.655287 4.070562 0.000000 30 P 1.586391 3.693397 1.662659 5.194320 0.000000 31 P 3.348184 1.640157 1.599360 2.752542 2.886623 32 H 8.517461 10.965072 10.079054 11.891153 8.512838 33 H 3.866747 7.104649 5.148313 8.610869 3.595606 34 H 2.047659 5.300747 3.969245 6.129115 3.320403 35 H 2.084967 5.045740 3.827145 6.050508 2.644256 36 H 2.650898 7.159745 5.143104 8.272210 4.097806 37 H 4.073960 7.570668 6.326194 8.317685 5.229530 38 H 4.131382 7.225630 6.071227 8.167437 4.623036 39 H 4.870821 9.013123 7.128099 10.256360 5.559078 40 H 9.271680 10.718031 9.953604 11.861761 8.549143 41 H 8.118200 9.604628 8.650610 10.887431 7.286760 42 H 4.917947 9.118575 7.406747 10.006455 6.324111 43 H 6.169716 9.470691 8.227529 10.422962 6.679649 44 H 7.107327 2.875226 5.308286 2.162856 6.091775 45 H 4.998247 2.603838 4.113680 2.138805 4.714326 46 H 3.345181 4.848002 2.880416 6.495799 2.152599 47 H 5.153971 2.605661 3.303957 2.789378 4.858440 31 32 33 34 35 31 P 0.000000 32 H 10.717642 0.000000 33 H 6.481263 6.438665 0.000000 34 H 4.011688 8.380259 5.253054 0.000000 35 H 4.170609 6.947803 4.097281 1.782187 0.000000 36 H 5.800289 8.054361 4.353380 2.483060 3.071892 37 H 6.492972 6.750830 5.599589 2.615511 2.797590 38 H 6.533905 4.757318 4.149119 3.628743 2.400417 39 H 8.070983 5.302595 3.333811 5.057226 4.346632 40 H 10.904041 4.483371 6.196018 10.029769 8.308712 41 H 9.744181 5.265139 4.870626 9.161321 7.482441 42 H 7.807924 7.754109 6.051485 3.884228 4.488989 43 H 8.805020 3.213954 5.078059 5.695117 4.664853 44 H 4.408961 11.650898 9.048735 7.453844 6.895728 45 H 2.775693 10.489903 7.935021 4.613466 4.607957 46 H 4.430541 8.953356 3.100557 5.313114 4.495891 47 H 2.123216 12.825611 8.421910 5.635002 6.167306 36 37 38 39 40 36 H 0.000000 37 H 2.796420 0.000000 38 H 3.761326 2.412661 0.000000 39 H 3.424411 3.863122 3.047948 0.000000 40 H 9.776705 9.449979 7.063805 7.246418 0.000000 41 H 8.831835 8.945664 6.626468 6.589755 1.742372 42 H 2.467652 2.301685 4.054832 3.633542 10.508360 43 H 5.121482 3.724913 2.294310 2.830951 6.606298 44 H 9.532562 9.306966 8.652383 10.925249 11.147087 45 H 6.991419 6.518059 6.580472 8.952451 11.191017 46 H 5.355419 6.913102 5.910254 6.058803 8.011612 47 H 7.384439 8.202864 8.555760 10.002852 12.940249 41 42 43 44 45 41 H 0.000000 42 H 9.910972 0.000000 43 H 6.578428 4.546761 0.000000 44 H 10.314599 11.206420 10.758160 0.000000 45 H 10.392653 8.372214 8.812602 3.381698 0.000000 46 H 6.473530 7.666345 7.582096 7.054946 6.526839 47 H 11.734162 9.340124 10.831403 4.825792 3.660856 46 47 46 H 0.000000 47 H 6.066095 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.694739 -1.442657 -1.738215 2 6 0 3.004940 -0.651713 1.603467 3 6 0 -0.152253 2.026694 -0.152707 4 6 0 4.307801 -1.907098 0.495628 5 6 0 5.110828 -2.921289 -0.066796 6 6 0 4.295714 -0.684744 -0.182887 7 6 0 1.141514 2.733101 0.229790 8 6 0 2.000211 3.146724 -0.985470 9 6 0 2.903542 1.915051 -1.158876 10 6 0 3.160246 1.543150 0.320760 11 7 0 5.231635 -4.143799 0.501083 12 7 0 5.798846 -2.661191 -1.196032 13 7 0 4.975068 -0.398688 -1.308622 14 7 0 3.491478 -1.869912 1.610433 15 7 0 3.440684 0.121228 0.539013 16 8 0 2.827463 4.254957 -0.681744 17 8 0 4.037145 2.186127 -1.916928 18 8 0 -5.867869 -2.761716 -1.276715 19 8 0 -4.714767 -0.868612 -2.441101 20 8 0 -0.632108 -0.082854 2.853641 21 8 0 -5.064084 0.938147 1.294362 22 8 0 -6.651794 -0.354674 -0.694599 23 8 0 -0.689912 -0.928434 0.357896 24 8 0 -3.410446 1.041335 -0.771280 25 8 0 1.966024 1.852094 1.017477 26 8 0 -0.833404 1.612568 1.059598 27 8 0 -4.355780 -1.188853 0.065262 28 8 0 -2.772354 0.084726 1.594139 29 15 0 -5.522984 -1.219768 -1.108047 30 15 0 -1.129355 0.079325 1.339266 31 15 0 -3.864861 0.327670 0.451615 32 1 0 6.267851 -1.280813 -2.648187 33 1 0 2.313054 -0.244308 2.325911 34 1 0 -0.834747 2.704145 -0.672848 35 1 0 0.033769 1.151573 -0.779582 36 1 0 0.905210 3.603059 0.853615 37 1 0 1.396356 3.330150 -1.885776 38 1 0 2.290453 1.108015 -1.596576 39 1 0 3.996500 2.136792 0.710155 40 1 0 5.711270 -4.866387 -0.014846 41 1 0 4.616893 -4.400740 1.258485 42 1 0 2.266019 5.042826 -0.617635 43 1 0 4.545222 1.341331 -1.950753 44 1 0 -5.180103 -3.254173 -1.757338 45 1 0 -4.146250 -0.077083 -2.279953 46 1 0 -0.585137 -1.020577 3.107803 47 1 0 -5.910936 0.762523 0.815659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2008886 0.0585082 0.0525996 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.29241 -77.28572 -77.28175 -19.23050 -19.22788 Alpha occ. eigenvalues -- -19.22309 -19.22045 -19.21145 -19.21120 -19.21010 Alpha occ. eigenvalues -- -19.18080 -19.16407 -19.15367 -19.14951 -19.14266 Alpha occ. eigenvalues -- -19.13367 -14.40513 -14.36633 -14.34400 -14.33344 Alpha occ. eigenvalues -- -14.32908 -10.29293 -10.28224 -10.27280 -10.26555 Alpha occ. eigenvalues -- -10.26509 -10.26268 -10.26037 -10.25835 -10.25337 Alpha occ. eigenvalues -- -10.21782 -6.73658 -6.73066 -6.72628 -4.90138 Alpha occ. eigenvalues -- -4.90028 -4.89806 -4.89536 -4.89444 -4.89202 Alpha occ. eigenvalues -- -4.89063 -4.88962 -4.88827 -1.15197 -1.13218 Alpha occ. eigenvalues -- -1.10784 -1.08530 -1.07115 -1.06831 -1.06397 Alpha occ. eigenvalues -- -1.05601 -1.04225 -1.03364 -1.01425 -1.00654 Alpha occ. eigenvalues -- -0.99592 -0.99343 -0.98474 -0.94347 -0.89981 Alpha occ. eigenvalues -- -0.86782 -0.80805 -0.77426 -0.76887 -0.72983 Alpha occ. eigenvalues -- -0.70171 -0.67165 -0.66848 -0.65593 -0.64575 Alpha occ. eigenvalues -- -0.62168 -0.60896 -0.59552 -0.59370 -0.59131 Alpha occ. eigenvalues -- -0.57616 -0.56963 -0.56652 -0.55600 -0.54255 Alpha occ. eigenvalues -- -0.52873 -0.52684 -0.51934 -0.50863 -0.50455 Alpha occ. eigenvalues -- -0.49663 -0.48525 -0.48396 -0.47869 -0.47015 Alpha occ. eigenvalues -- -0.46614 -0.46287 -0.46128 -0.45478 -0.44834 Alpha occ. eigenvalues -- -0.44182 -0.43315 -0.43176 -0.42849 -0.42798 Alpha occ. eigenvalues -- -0.42142 -0.41633 -0.40815 -0.40159 -0.39446 Alpha occ. eigenvalues -- -0.39162 -0.38630 -0.38199 -0.37980 -0.37589 Alpha occ. eigenvalues -- -0.37264 -0.36493 -0.36123 -0.34768 -0.33908 Alpha occ. eigenvalues -- -0.33757 -0.33589 -0.33225 -0.32739 -0.32404 Alpha occ. eigenvalues -- -0.32163 -0.32065 -0.29784 -0.29315 -0.28816 Alpha occ. eigenvalues -- -0.28037 -0.27156 -0.26395 -0.25602 -0.22625 Alpha virt. eigenvalues -- -0.02725 -0.00288 -0.00144 0.01758 0.03388 Alpha virt. eigenvalues -- 0.04535 0.05154 0.06059 0.06856 0.07135 Alpha virt. eigenvalues -- 0.07237 0.07933 0.08304 0.09230 0.09640 Alpha virt. eigenvalues -- 0.10133 0.11072 0.11788 0.12001 0.12301 Alpha virt. eigenvalues -- 0.12765 0.13285 0.13748 0.13921 0.14346 Alpha virt. eigenvalues -- 0.14721 0.15505 0.15824 0.16462 0.16767 Alpha virt. eigenvalues -- 0.17317 0.18069 0.19212 0.19753 0.20319 Alpha virt. eigenvalues -- 0.21828 0.22613 0.23418 0.23880 0.24517 Alpha virt. eigenvalues -- 0.24712 0.25329 0.25936 0.26922 0.27302 Alpha virt. eigenvalues -- 0.28157 0.28717 0.29444 0.30951 0.31364 Alpha virt. eigenvalues -- 0.32716 0.33011 0.33775 0.34643 0.34960 Alpha virt. eigenvalues -- 0.36272 0.37671 0.38718 0.39233 0.39700 Alpha virt. eigenvalues -- 0.41468 0.42810 0.44268 0.47330 0.47998 Alpha virt. eigenvalues -- 0.49190 0.50727 0.50998 0.52370 0.53293 Alpha virt. eigenvalues -- 0.54246 0.54551 0.55388 0.55666 0.56189 Alpha virt. eigenvalues -- 0.56559 0.56970 0.57479 0.58635 0.58757 Alpha virt. eigenvalues -- 0.58915 0.59500 0.61122 0.62400 0.62910 Alpha virt. eigenvalues -- 0.63887 0.65049 0.65262 0.65709 0.66166 Alpha virt. eigenvalues -- 0.67002 0.68139 0.68399 0.68699 0.70136 Alpha virt. eigenvalues -- 0.70963 0.71820 0.73164 0.73834 0.74090 Alpha virt. eigenvalues -- 0.74456 0.74799 0.75527 0.76827 0.77425 Alpha virt. eigenvalues -- 0.77671 0.79062 0.79414 0.79814 0.81353 Alpha virt. eigenvalues -- 0.81802 0.82002 0.83534 0.84025 0.84518 Alpha virt. eigenvalues -- 0.84997 0.85201 0.85590 0.86031 0.86045 Alpha virt. eigenvalues -- 0.87072 0.87446 0.88163 0.88528 0.89023 Alpha virt. eigenvalues -- 0.89710 0.90000 0.91316 0.91659 0.92348 Alpha virt. eigenvalues -- 0.92870 0.93334 0.93877 0.94218 0.94910 Alpha virt. eigenvalues -- 0.95475 0.95884 0.96401 0.96611 0.97433 Alpha virt. eigenvalues -- 0.97735 0.97940 0.98596 0.98775 1.00049 Alpha virt. eigenvalues -- 1.00370 1.01013 1.01729 1.02458 1.03013 Alpha virt. eigenvalues -- 1.03348 1.03778 1.04385 1.04608 1.05962 Alpha virt. eigenvalues -- 1.07077 1.07581 1.08710 1.10548 1.10803 Alpha virt. eigenvalues -- 1.11567 1.12795 1.13602 1.14136 1.14918 Alpha virt. eigenvalues -- 1.15674 1.17164 1.18224 1.18893 1.19931 Alpha virt. eigenvalues -- 1.20278 1.21982 1.22818 1.23045 1.23714 Alpha virt. eigenvalues -- 1.24431 1.26516 1.27317 1.28460 1.29114 Alpha virt. eigenvalues -- 1.29340 1.31353 1.31433 1.32077 1.33492 Alpha virt. eigenvalues -- 1.34504 1.35008 1.35627 1.37276 1.38792 Alpha virt. eigenvalues -- 1.39718 1.40216 1.40549 1.41067 1.43770 Alpha virt. eigenvalues -- 1.44518 1.44672 1.45675 1.46282 1.47633 Alpha virt. eigenvalues -- 1.48214 1.48986 1.50224 1.51078 1.52306 Alpha virt. eigenvalues -- 1.53151 1.55007 1.56359 1.56963 1.57586 Alpha virt. eigenvalues -- 1.59214 1.60438 1.62320 1.63063 1.63361 Alpha virt. eigenvalues -- 1.65003 1.66213 1.67101 1.67766 1.68085 Alpha virt. eigenvalues -- 1.68605 1.69240 1.69998 1.70788 1.71022 Alpha virt. eigenvalues -- 1.71383 1.71614 1.72620 1.73130 1.73930 Alpha virt. eigenvalues -- 1.74262 1.74763 1.75506 1.76481 1.78450 Alpha virt. eigenvalues -- 1.78713 1.79174 1.79240 1.79476 1.80108 Alpha virt. eigenvalues -- 1.80699 1.80854 1.81862 1.82779 1.83776 Alpha virt. eigenvalues -- 1.84147 1.85648 1.87072 1.88268 1.89782 Alpha virt. eigenvalues -- 1.91194 1.91482 1.92191 1.93566 1.94066 Alpha virt. eigenvalues -- 1.95299 1.96014 1.97268 1.97607 1.98688 Alpha virt. eigenvalues -- 1.99445 2.00460 2.01751 2.03549 2.04470 Alpha virt. eigenvalues -- 2.05636 2.06724 2.07611 2.08302 2.10016 Alpha virt. eigenvalues -- 2.11132 2.11756 2.12315 2.12886 2.14779 Alpha virt. eigenvalues -- 2.15335 2.16625 2.17140 2.17995 2.18367 Alpha virt. eigenvalues -- 2.19109 2.19648 2.20524 2.21071 2.21806 Alpha virt. eigenvalues -- 2.23452 2.24462 2.25617 2.27083 2.27270 Alpha virt. eigenvalues -- 2.29062 2.29242 2.31917 2.34157 2.34905 Alpha virt. eigenvalues -- 2.35817 2.37146 2.38886 2.40109 2.40335 Alpha virt. eigenvalues -- 2.41321 2.41828 2.43186 2.43274 2.45652 Alpha virt. eigenvalues -- 2.45863 2.46208 2.47046 2.48172 2.50269 Alpha virt. eigenvalues -- 2.51134 2.54567 2.55879 2.56186 2.57751 Alpha virt. eigenvalues -- 2.59671 2.61871 2.62373 2.62844 2.63417 Alpha virt. eigenvalues -- 2.65688 2.66046 2.66211 2.66866 2.68754 Alpha virt. eigenvalues -- 2.70383 2.72354 2.73531 2.73991 2.74606 Alpha virt. eigenvalues -- 2.77058 2.77905 2.80154 2.81248 2.81680 Alpha virt. eigenvalues -- 2.84523 2.85386 2.88525 2.91155 2.93125 Alpha virt. eigenvalues -- 2.97808 2.99474 2.99821 3.01089 3.07825 Alpha virt. eigenvalues -- 3.20567 3.27617 3.42913 3.43749 3.48305 Alpha virt. eigenvalues -- 3.50180 3.65640 3.69876 3.72916 3.77155 Alpha virt. eigenvalues -- 3.78578 3.82334 3.84939 3.86377 3.88939 Alpha virt. eigenvalues -- 3.96595 3.99454 4.00722 4.03118 4.06692 Alpha virt. eigenvalues -- 4.07855 4.13465 4.16679 4.18501 4.25677 Alpha virt. eigenvalues -- 4.30153 4.33968 4.34816 4.42098 4.47158 Alpha virt. eigenvalues -- 4.50432 4.62014 4.66220 4.73120 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.177940 2 C 0.231720 3 C -0.075655 4 C 0.189045 5 C 0.500608 6 C 0.569600 7 C 0.130815 8 C 0.055314 9 C 0.114040 10 C 0.301078 11 N -0.777202 12 N -0.512885 13 N -0.569727 14 N -0.534953 15 N -0.551945 16 O -0.608122 17 O -0.649538 18 O -0.594257 19 O -0.659240 20 O -0.605995 21 O -0.627163 22 O -0.565804 23 O -0.551280 24 O -0.597079 25 O -0.524144 26 O -0.513188 27 O -0.596305 28 O -0.560372 29 P 1.208617 30 P 1.231012 31 P 1.232507 32 H 0.153758 33 H 0.190226 34 H 0.180799 35 H 0.192171 36 H 0.153588 37 H 0.144313 38 H 0.136832 39 H 0.182218 40 H 0.348280 41 H 0.358548 42 H 0.398006 43 H 0.430437 44 H 0.456366 45 H 0.474319 46 H 0.454745 47 H 0.477952 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.331699 2 C 0.421946 3 C 0.297315 4 C 0.189045 5 C 0.500608 6 C 0.569600 7 C 0.284404 8 C 0.199627 9 C 0.250872 10 C 0.483296 11 N -0.070374 12 N -0.512885 13 N -0.569727 14 N -0.534953 15 N -0.551945 16 O -0.210116 17 O -0.219101 18 O -0.137891 19 O -0.184921 20 O -0.151250 21 O -0.149211 22 O -0.565804 23 O -0.551280 24 O -0.597079 25 O -0.524144 26 O -0.513188 27 O -0.596305 28 O -0.560372 29 P 1.208617 30 P 1.231012 31 P 1.232507 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 46 H 0.000000 47 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 19593.4292 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0873 Y= -2.1593 Z= 0.6256 Tot= 2.2498 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C10H16N5O13P3\MILO\04-Oct-2006 \0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\ATP_3304\\0,1\C,-3.5211281348,- 4.4234212325,-2.3595996883\C,-1.1517301652,-3.0964688125,1.0539916264\ C,1.8736936014,-0.2971107463,-0.7449744683\C,-2.9784469889,-3.68063306 86,0.1470162185\C,-4.2964200056,-4.0185876555,-0.2251256303\C,-2.01414 52944,-3.762400064,-0.8620006112\C,2.2110664201,-1.775451156,-0.885807 3258\C,2.0312662513,-2.3143727826,-2.3219603438\C,0.5755446393,-2.8070 626339,-2.286945672\C,0.5090608962,-3.3884459718,-0.8547781826\N,-5.32 13802178,-4.0051687245,0.6585534438\N,-4.5433939771,-4.3879757352,-1.4 974274602\N,-2.2337132831,-4.1309693282,-2.137373435\N,-2.4216412306,- 3.2589969737,1.3398048638\N,-0.8330129236,-3.3732644563,-0.2659235276\ O,2.8646708251,-3.4333061097,-2.5632112089\O,0.2887577027,-3.700211153 6,-3.3132104985\O,-1.0136564612,6.4658721528,0.9241003542\O,0.08675462 73,5.2869986049,-0.991267372\O,0.8067206397,-0.2283061316,2.8012091089 \O,2.7539221881,4.0890916006,1.9737494406\O,1.5833400308,6.4486172121, 0.8734979326\O,-0.5520558673,0.7556382238,0.7683113325\O,1.8363560175, 3.1361888338,-0.3201760054\O,1.3331645869,-2.5593886475,-0.054438665\O ,1.996904356,0.0783413249,0.6510927467\O,0.2824969067,4.2986684795,1.3 535501999\O,1.3261955613,2.0820823238,2.0348322737\P,0.3365154278,5.72 98759414,0.5236698733\P,0.7471710455,0.6359822473,1.4534896817\P,1.616 0162123,3.3698786517,1.1317615413\H,-3.7698691232,-4.7270195687,-3.373 8258838\H,-0.3877375658,-2.7636686525,1.7411375471\H,2.5844436938,0.32 5619896,-1.2948156269\H,0.8606490741,-0.0778609233,-1.0900592838\H,3.2 343271059,-1.9460066163,-0.5313038841\H,2.1720498633,-1.5357657694,-3. 0853665919\H,-0.0800445306,-1.9191078539,-2.3094466655\H,0.8872445074, -4.4181696696,-0.8571975604\H,-6.2592134341,-4.1266190312,0.3062958466 \H,-5.1837079913,-3.5957948004,1.5701684657\H,3.7794945164,-3.11965542 51,-2.6324101026\H,-0.6544580483,-3.9597158268,-3.1868448992\H,-1.7964 427509,6.0865130476,0.4883647025\H,0.6755626156,4.5248020639,-1.210496 2488\H,-0.0087978539,-0.1226958502,3.3207333468\H,2.7418148399,5.05514 99309,1.7646005512\\Version=IA64L-G03RevC.02\State=1-A\HF=-2666.672039 6\RMSD=3.224e-09\RMSF=2.844e-05\Dipole=-0.7324556,0.0986492,0.4871123\ PG=C01 [X(C10H16N5O13P3)]\\@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 5 hours 27 minutes 4.5 seconds. File lengths (MBytes): RWF= 175 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 03 at Wed Oct 4 03:24:57 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-4287.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 20836. 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 4-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------- ATP_3304 -------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-3.5211281348,-4.4234212325,-2.3595996883 C,0,-1.1517301652,-3.0964688125,1.0539916264 C,0,1.8736936014,-0.2971107463,-0.7449744683 C,0,-2.9784469889,-3.6806330686,0.1470162185 C,0,-4.2964200056,-4.0185876555,-0.2251256303 C,0,-2.0141452944,-3.762400064,-0.8620006112 C,0,2.2110664201,-1.775451156,-0.8858073258 C,0,2.0312662513,-2.3143727826,-2.3219603438 C,0,0.5755446393,-2.8070626339,-2.286945672 C,0,0.5090608962,-3.3884459718,-0.8547781826 N,0,-5.3213802178,-4.0051687245,0.6585534438 N,0,-4.5433939771,-4.3879757352,-1.4974274602 N,0,-2.2337132831,-4.1309693282,-2.137373435 N,0,-2.4216412306,-3.2589969737,1.3398048638 N,0,-0.8330129236,-3.3732644563,-0.2659235276 O,0,2.8646708251,-3.4333061097,-2.5632112089 O,0,0.2887577027,-3.7002111536,-3.3132104985 O,0,-1.0136564612,6.4658721528,0.9241003542 O,0,0.0867546273,5.2869986049,-0.991267372 O,0,0.8067206397,-0.2283061316,2.8012091089 O,0,2.7539221881,4.0890916006,1.9737494406 O,0,1.5833400308,6.4486172121,0.8734979326 O,0,-0.5520558673,0.7556382238,0.7683113325 O,0,1.8363560175,3.1361888338,-0.3201760054 O,0,1.3331645869,-2.5593886475,-0.054438665 O,0,1.996904356,0.0783413249,0.6510927467 O,0,0.2824969067,4.2986684795,1.3535501999 O,0,1.3261955613,2.0820823238,2.0348322737 P,0,0.3365154278,5.7298759414,0.5236698733 P,0,0.7471710455,0.6359822473,1.4534896817 P,0,1.6160162123,3.3698786517,1.1317615413 H,0,-3.7698691232,-4.7270195687,-3.3738258838 H,0,-0.3877375658,-2.7636686525,1.7411375471 H,0,2.5844436938,0.325619896,-1.2948156269 H,0,0.8606490741,-0.0778609233,-1.0900592838 H,0,3.2343271059,-1.9460066163,-0.5313038841 H,0,2.1720498633,-1.5357657694,-3.0853665919 H,0,-0.0800445306,-1.9191078539,-2.3094466655 H,0,0.8872445074,-4.4181696696,-0.8571975604 H,0,-6.2592134341,-4.1266190312,0.3062958466 H,0,-5.1837079913,-3.5957948004,1.5701684657 H,0,3.7794945164,-3.1196554251,-2.6324101026 H,0,-0.6544580483,-3.9597158268,-3.1868448992 H,0,-1.7964427509,6.0865130476,0.4883647025 H,0,0.6755626156,4.5248020639,-1.2104962488 H,0,-0.0087978539,-0.1226958502,3.3207333468 H,0,2.7418148399,5.0551499309,1.7646005512 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.362047 0.000000 3 C 6.981229 4.497318 0.000000 4 C 2.670086 2.121496 5.982235 0.000000 5 C 2.306718 3.517885 7.224260 1.410587 0.000000 6 C 2.225028 2.204144 5.209339 1.398098 2.383279 7 C 6.483970 4.100769 1.522874 5.623833 6.914878 8 C 5.939578 4.705337 2.565358 5.749760 6.880456 9 C 4.404614 3.772147 3.219119 4.395242 5.427240 10 C 4.424713 2.546935 3.380922 3.640285 4.887350 11 N 3.539081 4.285801 8.215149 2.419986 1.353371 12 N 1.337769 4.436340 7.647246 2.377727 1.347663 13 N 1.338787 3.525009 5.788613 2.444559 2.814974 14 N 4.031172 1.311785 5.618628 1.382228 2.557495 15 N 3.565427 1.385775 4.125345 2.206328 3.523251 16 O 6.465308 5.415634 3.758157 6.445815 7.555820 17 O 3.993449 4.638099 4.548511 4.759010 5.537281 18 O 11.646751 9.564220 7.540593 10.364161 11.046319 19 O 10.448991 8.717767 5.868227 9.545133 10.314704 20 O 7.934936 3.887757 3.703861 5.769818 7.040382 21 O 11.428781 8.229967 5.234982 9.826781 10.967080 22 O 12.438237 9.930854 6.943242 11.132807 12.055743 23 O 6.739575 3.908958 3.046732 5.094496 6.148204 24 O 9.487338 7.047199 3.459681 8.358807 9.423948 25 O 5.687930 2.773405 2.426296 4.459570 5.818128 26 O 7.731676 4.489504 1.450913 6.256045 7.560325 27 O 10.214201 7.538886 5.296876 8.703949 9.624731 28 O 9.226546 5.824050 3.699681 7.436578 8.598802 29 P 11.237620 8.966631 6.347987 9.984414 10.819303 30 P 7.639083 4.206735 2.640636 5.849809 7.065450 31 P 9.965710 7.034211 4.127390 8.472811 9.559680 32 H 1.087520 5.396195 7.640992 3.757340 3.270083 33 H 5.421159 1.080097 4.168781 3.177078 4.551792 34 H 7.808019 5.584495 1.093291 7.005333 8.207476 35 H 6.300444 4.214098 1.092435 5.408233 6.547732 36 H 7.424044 4.803564 2.148450 6.485955 7.816744 37 H 6.424762 5.533317 2.664717 6.447974 7.495764 38 H 4.256190 3.721210 2.982539 4.187830 5.150731 39 H 4.657359 3.091433 4.238962 4.061524 5.237324 40 H 3.833041 5.263710 9.050662 3.314770 2.036329 41 H 4.346518 4.095438 8.126999 2.625973 2.046733 42 H 7.421140 6.156872 3.893745 7.328689 8.474874 43 H 3.019463 4.356279 5.076313 4.073505 4.694586 44 H 11.024707 9.222947 7.466035 9.844328 10.434175 45 H 9.950043 8.157860 4.990298 9.084261 9.933835 46 H 7.943481 3.909954 4.483768 5.616958 6.792260 47 H 12.086223 9.061652 5.974805 10.566545 11.654547 6 7 8 9 10 6 C 0.000000 7 C 4.669148 0.000000 8 C 4.538019 1.544442 0.000000 9 C 3.106386 2.387958 1.537236 0.000000 10 C 2.550777 2.345109 2.371364 1.547104 0.000000 11 N 3.648126 8.005901 8.111946 6.699638 6.055127 12 N 2.681830 7.267881 6.943043 5.415363 5.190314 13 N 1.345596 5.183720 4.639412 3.109185 3.117563 14 N 2.295085 5.349415 5.842022 4.726594 3.663600 15 N 1.379061 3.493377 3.681390 2.527677 1.465654 16 O 5.177380 2.447318 1.415901 2.389268 2.910267 17 O 3.363876 3.645855 2.437101 1.390389 2.487895 18 O 10.431140 9.032940 9.843839 9.941011 10.128705 19 O 9.290969 7.375772 7.958185 8.211670 8.686789 20 O 5.819468 4.237916 5.665514 5.709006 4.841625 21 O 9.613629 6.547108 7.744657 8.393795 8.303827 22 O 10.964430 8.433534 9.338179 9.832175 10.045339 23 O 5.020786 4.096018 5.064415 4.826895 4.575349 24 O 7.918994 4.958281 5.809798 6.385927 6.679698 25 O 3.647448 1.440987 2.385169 2.370531 1.416696 26 O 5.755803 2.417535 3.816452 4.356362 4.062012 27 O 8.669721 6.754926 7.765300 7.989399 8.001236 28 O 7.328540 4.918709 6.229573 6.568484 6.240532 29 P 9.876689 7.863237 8.699410 8.990885 9.223540 30 P 5.686135 3.664739 4.960597 5.086735 4.645516 31 P 8.247579 5.558695 6.664184 7.136157 7.130683 32 H 3.212837 7.118538 6.370279 4.873414 5.142628 33 H 3.227847 3.825075 4.749970 4.141890 2.816624 34 H 6.168165 2.172832 2.886277 3.851454 4.277281 35 H 4.678919 2.178797 2.808898 2.993721 3.337506 36 H 5.563731 1.096277 2.188493 3.300427 3.100378 37 H 5.236935 2.212924 1.099472 2.191461 3.342676 38 H 3.038679 2.701217 2.148028 1.103978 2.149898 39 H 2.974579 2.955890 2.807183 2.176466 1.096977 40 H 4.417938 8.871006 8.883919 7.428327 6.906702 41 H 3.998666 8.001760 8.297383 6.976275 6.191202 42 H 6.092104 2.705083 1.949657 3.237646 3.732018 43 H 2.700478 4.275163 3.266235 1.910847 2.668082 44 H 9.943439 8.930787 9.650086 9.613759 9.843487 45 H 8.719730 6.492795 7.060283 7.411139 7.922989 46 H 5.896111 5.035313 6.387903 6.244465 5.326180 47 H 10.356997 7.345983 8.456638 9.106159 9.118149 11 12 13 14 15 11 N 0.000000 12 N 2.323802 0.000000 13 N 4.167340 2.410437 0.000000 14 N 3.070727 3.718375 3.589766 0.000000 15 N 4.625949 4.038956 2.457316 2.261672 0.000000 16 O 8.815794 7.544979 5.163486 6.573356 4.353619 17 O 6.880520 5.207665 2.816204 5.402914 3.263621 18 O 11.325621 11.667427 11.097487 9.835055 9.912487 19 O 10.877233 10.737765 9.767100 9.206519 8.739122 20 O 7.510611 8.025263 6.990323 4.662951 4.689008 21 O 11.509009 11.711557 10.456923 9.010147 8.577237 22 O 12.530084 12.672407 11.643148 10.511664 10.178723 23 O 6.739717 6.893556 5.928736 4.465339 4.265726 24 O 10.158252 9.934797 8.525213 7.860310 7.035727 25 O 6.847014 6.321383 4.419401 4.065948 2.323671 26 O 8.380477 8.206073 6.587258 5.579937 4.556636 27 O 10.041921 10.338041 9.464494 8.026884 7.919950 28 O 9.118061 9.422876 8.287476 6.561743 6.302100 29 P 11.260598 11.413557 10.532022 9.437867 9.211863 30 P 7.681115 7.870079 6.671117 5.022465 4.639765 31 P 10.136208 10.248672 9.042698 7.764532 7.308984 32 H 4.380450 2.057708 2.060064 5.117726 4.485179 33 H 5.201359 5.513271 4.507769 2.131474 2.144335 34 H 9.223526 8.547813 6.617078 6.697133 5.139978 35 H 7.529866 6.924357 5.205731 5.176610 3.795705 36 H 8.880092 8.209114 6.103523 6.100407 4.318651 37 H 8.733063 7.466849 5.200435 6.607092 4.511769 38 H 6.374345 5.164898 3.091962 4.538217 2.618687 39 H 6.404303 5.468331 3.385515 4.137539 2.097789 40 H 1.009142 2.503150 4.709160 4.067907 5.508051 41 H 1.008753 3.232290 4.768097 2.792045 4.727505 42 H 9.718050 8.495134 6.117719 7.365595 5.190357 43 H 6.047257 4.261615 1.903882 4.909634 2.984558 44 H 10.690940 11.009270 10.558535 9.405019 9.538582 45 H 10.593256 10.332349 9.178527 8.756954 8.096139 46 H 7.098192 7.872093 7.127933 4.425186 4.910156 47 H 12.178991 12.364777 11.151954 9.796263 9.377664 16 17 18 19 20 16 O 0.000000 17 O 2.696120 0.000000 18 O 11.189124 11.090552 0.000000 19 O 9.286094 9.284512 2.503853 0.000000 20 O 6.579072 7.050428 7.186747 6.731999 0.000000 21 O 8.785371 9.731506 4.576625 4.164143 4.807932 22 O 10.540645 11.054555 2.597547 2.658284 6.992890 23 O 6.349828 6.100851 5.730979 4.902797 2.635734 24 O 7.017614 7.621659 4.556049 2.852622 4.703511 25 O 3.066461 3.607195 9.376590 7.999811 3.723683 26 O 4.839053 5.736804 7.066722 5.785856 2.476605 27 O 9.043897 9.260711 2.561486 2.552113 4.781634 28 O 7.343597 7.944354 5.091782 4.578753 2.488992 29 P 9.994214 10.180888 1.589025 1.597985 6.395953 30 P 6.097278 6.460197 6.112968 5.295747 1.602151 31 P 7.841893 8.456096 4.067367 3.243646 4.048327 32 H 6.807930 4.186939 12.302427 10.992301 8.905877 33 H 5.436358 5.184708 9.286751 8.514953 2.996422 34 H 3.977044 5.054840 7.454704 5.562901 4.499395 35 H 4.176756 4.288459 7.098613 5.421290 3.894549 36 H 2.545064 4.415044 9.535369 7.901591 4.466476 37 H 2.086391 2.878112 9.500040 7.435309 6.182665 38 H 3.320925 2.077471 9.035228 7.327577 5.455636 39 H 2.791174 2.627860 11.191462 9.739048 5.562857 40 H 9.589579 7.493903 11.836318 11.426775 8.446825 41 H 9.049179 7.335269 10.910723 10.641558 6.981452 42 H 0.969571 3.603578 11.291829 9.327460 6.835313 43 H 3.612519 0.986391 11.212572 9.532664 7.205224 44 H 11.030188 10.704205 0.972899 2.524870 7.211286 45 H 8.363822 8.498345 3.343309 0.987775 6.221175 46 H 7.337422 7.542968 7.082571 6.918618 0.972692 47 H 9.528847 10.414317 4.098798 3.833785 5.721368 21 22 23 24 25 21 O 0.000000 22 O 2.854501 0.000000 23 O 4.847111 6.081200 0.000000 24 O 2.648027 3.530022 3.543492 0.000000 25 O 7.094673 9.059129 3.901330 5.723934 0.000000 26 O 4.290526 6.387559 2.640013 3.212409 2.809972 27 O 2.556660 2.558305 3.686739 2.562654 7.079497 28 O 2.463782 4.525643 2.625140 2.630108 5.090025 29 P 3.261711 1.481061 5.058898 3.112685 8.368956 30 P 4.027615 5.901042 1.473695 3.253190 3.581568 31 P 1.587779 3.089725 3.415682 1.487038 6.053370 32 H 12.201649 13.099293 7.587566 10.128405 6.462036 33 H 7.542179 9.460664 3.654985 6.633545 2.495462 34 H 4.987581 6.572282 3.778761 3.067386 3.380460 35 H 5.507713 6.853667 2.478709 3.445989 2.730158 36 H 6.551984 8.670002 4.829553 5.275188 2.053791 37 H 7.587638 8.931381 5.246153 5.439313 3.307273 38 H 7.904151 9.105867 4.104833 5.760713 2.737185 39 H 9.158179 11.025739 5.610896 7.632663 2.073242 40 H 12.309140 13.178125 7.524729 10.893993 7.760834 41 H 11.055602 12.131303 6.405478 9.908295 6.795816 42 H 8.615947 10.424314 6.733880 6.946784 3.597828 43 H 10.150472 11.394188 6.155348 8.048218 3.965291 44 H 5.186702 3.420874 5.481341 4.749250 9.210901 45 H 3.827381 2.977945 4.430499 2.017017 7.207959 46 H 5.214033 7.190690 2.753445 5.223135 4.373799 47 H 0.988513 2.019376 5.507084 2.974653 7.954521 26 27 28 29 30 26 O 0.000000 27 O 4.609100 0.000000 28 O 2.525780 2.542972 0.000000 29 P 5.891772 1.655287 4.070562 0.000000 30 P 1.586391 3.693397 1.662659 5.194320 0.000000 31 P 3.348184 1.640157 1.599360 2.752542 2.886623 32 H 8.517461 10.965072 10.079054 11.891153 8.512838 33 H 3.866747 7.104649 5.148313 8.610869 3.595606 34 H 2.047659 5.300747 3.969245 6.129115 3.320403 35 H 2.084967 5.045740 3.827145 6.050508 2.644256 36 H 2.650898 7.159745 5.143104 8.272210 4.097806 37 H 4.073960 7.570668 6.326194 8.317685 5.229530 38 H 4.131382 7.225630 6.071227 8.167437 4.623036 39 H 4.870821 9.013123 7.128099 10.256360 5.559078 40 H 9.271680 10.718031 9.953604 11.861761 8.549143 41 H 8.118200 9.604628 8.650610 10.887431 7.286760 42 H 4.917947 9.118575 7.406747 10.006455 6.324111 43 H 6.169716 9.470691 8.227529 10.422962 6.679649 44 H 7.107327 2.875226 5.308286 2.162856 6.091775 45 H 4.998247 2.603838 4.113680 2.138805 4.714326 46 H 3.345181 4.848002 2.880416 6.495799 2.152599 47 H 5.153971 2.605661 3.303957 2.789378 4.858440 31 32 33 34 35 31 P 0.000000 32 H 10.717642 0.000000 33 H 6.481263 6.438665 0.000000 34 H 4.011688 8.380259 5.253054 0.000000 35 H 4.170609 6.947803 4.097281 1.782187 0.000000 36 H 5.800289 8.054361 4.353380 2.483060 3.071892 37 H 6.492972 6.750830 5.599589 2.615511 2.797590 38 H 6.533905 4.757318 4.149119 3.628743 2.400417 39 H 8.070983 5.302595 3.333811 5.057226 4.346632 40 H 10.904041 4.483371 6.196018 10.029769 8.308712 41 H 9.744181 5.265139 4.870626 9.161321 7.482441 42 H 7.807924 7.754109 6.051485 3.884228 4.488989 43 H 8.805020 3.213954 5.078059 5.695117 4.664853 44 H 4.408961 11.650898 9.048735 7.453844 6.895728 45 H 2.775693 10.489903 7.935021 4.613466 4.607957 46 H 4.430541 8.953356 3.100557 5.313114 4.495891 47 H 2.123216 12.825611 8.421910 5.635002 6.167306 36 37 38 39 40 36 H 0.000000 37 H 2.796420 0.000000 38 H 3.761326 2.412661 0.000000 39 H 3.424411 3.863122 3.047948 0.000000 40 H 9.776705 9.449979 7.063805 7.246418 0.000000 41 H 8.831835 8.945664 6.626468 6.589755 1.742372 42 H 2.467652 2.301685 4.054832 3.633542 10.508360 43 H 5.121482 3.724913 2.294310 2.830951 6.606298 44 H 9.532562 9.306966 8.652383 10.925249 11.147087 45 H 6.991419 6.518059 6.580472 8.952451 11.191017 46 H 5.355419 6.913102 5.910254 6.058803 8.011612 47 H 7.384439 8.202864 8.555760 10.002852 12.940249 41 42 43 44 45 41 H 0.000000 42 H 9.910972 0.000000 43 H 6.578428 4.546761 0.000000 44 H 10.314599 11.206420 10.758160 0.000000 45 H 10.392653 8.372214 8.812602 3.381698 0.000000 46 H 6.473530 7.666345 7.582096 7.054946 6.526839 47 H 11.734162 9.340124 10.831403 4.825792 3.660856 46 47 46 H 0.000000 47 H 6.066095 0.000000 Framework group C1[X(C10H16N5O13P3)] Deg. of freedom 135 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.694739 -1.442657 -1.738215 2 6 0 3.004940 -0.651713 1.603467 3 6 0 -0.152253 2.026694 -0.152707 4 6 0 4.307801 -1.907098 0.495628 5 6 0 5.110828 -2.921289 -0.066796 6 6 0 4.295714 -0.684744 -0.182887 7 6 0 1.141514 2.733101 0.229790 8 6 0 2.000211 3.146724 -0.985470 9 6 0 2.903542 1.915051 -1.158876 10 6 0 3.160246 1.543150 0.320760 11 7 0 5.231635 -4.143799 0.501083 12 7 0 5.798846 -2.661191 -1.196032 13 7 0 4.975068 -0.398688 -1.308622 14 7 0 3.491478 -1.869912 1.610433 15 7 0 3.440684 0.121228 0.539013 16 8 0 2.827463 4.254957 -0.681744 17 8 0 4.037145 2.186127 -1.916928 18 8 0 -5.867869 -2.761716 -1.276715 19 8 0 -4.714767 -0.868612 -2.441101 20 8 0 -0.632108 -0.082854 2.853641 21 8 0 -5.064084 0.938147 1.294362 22 8 0 -6.651794 -0.354674 -0.694599 23 8 0 -0.689912 -0.928434 0.357896 24 8 0 -3.410446 1.041335 -0.771280 25 8 0 1.966024 1.852094 1.017477 26 8 0 -0.833404 1.612568 1.059598 27 8 0 -4.355780 -1.188853 0.065262 28 8 0 -2.772354 0.084726 1.594139 29 15 0 -5.522984 -1.219768 -1.108047 30 15 0 -1.129355 0.079325 1.339266 31 15 0 -3.864861 0.327670 0.451615 32 1 0 6.267851 -1.280813 -2.648187 33 1 0 2.313054 -0.244308 2.325911 34 1 0 -0.834747 2.704145 -0.672848 35 1 0 0.033769 1.151573 -0.779582 36 1 0 0.905210 3.603059 0.853615 37 1 0 1.396356 3.330150 -1.885776 38 1 0 2.290453 1.108015 -1.596576 39 1 0 3.996500 2.136792 0.710155 40 1 0 5.711270 -4.866387 -0.014846 41 1 0 4.616893 -4.400740 1.258485 42 1 0 2.266019 5.042826 -0.617635 43 1 0 4.545222 1.341331 -1.950753 44 1 0 -5.180103 -3.254173 -1.757338 45 1 0 -4.146250 -0.077083 -2.279953 46 1 0 -0.585137 -1.020577 3.107803 47 1 0 -5.910936 0.762523 0.815659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2008886 0.0585082 0.0525996 389 basis functions, 615 primitive gaussians, 389 cartesian basis functions 130 alpha electrons 130 beta electrons nuclear repulsion energy 4069.2366360202 Hartrees. NAtoms= 47 NActive= 47 NUniq= 47 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) SCF Done: E(RPBE+HF-PBE) = -2650.83457917 A.U. after 12 cycles Convg = 0.8469D-08 -V/T = 2.0091 S**2 = 0.0000 NROrb= 389 NOA= 130 NOB= 130 NVA= 259 NVB= 259 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= 2 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 = 72.0865 Anisotropy = 119.0747 XX= 100.9185 YX= 16.9138 ZX= 63.1720 XY= 11.7492 YY= 71.7238 ZY= 28.2535 XZ= 67.1108 YZ= 19.8883 ZZ= 43.6172 Eigenvalues: -1.1148 65.9046 151.4696 2 C Isotropic = 83.1269 Anisotropy = 86.1278 XX= 100.8672 YX= 0.8146 ZX= 55.2106 XY= 8.1577 YY= 94.0951 ZY= 9.4894 XZ= 55.4819 YZ= 18.4964 ZZ= 54.4184 Eigenvalues: 16.5222 92.3130 140.5455 3 C Isotropic = 142.2518 Anisotropy = 52.8501 XX= 150.5497 YX= 14.1329 ZX= -12.0952 XY= 19.7423 YY= 120.9998 ZY= -19.1000 XZ= -17.2299 YZ= -13.6584 ZZ= 155.2060 Eigenvalues: 111.0976 138.1727 177.4852 4 C Isotropic = 99.1670 Anisotropy = 92.7545 XX= 124.8591 YX= 25.7998 ZX= 37.3116 XY= 19.6417 YY= 77.8579 ZY= 18.1989 XZ= 41.5831 YZ= 12.0905 ZZ= 94.7841 Eigenvalues: 67.4916 69.0061 161.0033 5 C Isotropic = 70.8636 Anisotropy = 131.8773 XX= 109.5360 YX= 22.6566 ZX= 57.4843 XY= 38.2101 YY= 34.8114 ZY= 14.3313 XZ= 48.9067 YZ= 37.8765 ZZ= 68.2433 Eigenvalues: 20.4823 33.3267 158.7818 6 C Isotropic = 75.5035 Anisotropy = 112.1010 XX= 98.2529 YX= 41.8769 ZX= 50.8015 XY= 31.6378 YY= 50.8320 ZY= 9.3825 XZ= 54.8685 YZ= -9.1821 ZZ= 77.4257 Eigenvalues: 15.3610 60.9120 150.2376 7 C Isotropic = 126.0287 Anisotropy = 35.3936 XX= 126.2472 YX= -14.0243 ZX= -4.8101 XY= -4.5617 YY= 123.2373 ZY= -20.5907 XZ= 1.7655 YZ= -24.2002 ZZ= 128.6018 Eigenvalues: 100.8184 127.6434 149.6244 8 C Isotropic = 136.6782 Anisotropy = 23.9253 XX= 136.4963 YX= 10.9738 ZX= -7.9334 XY= 8.3453 YY= 146.2930 ZY= 0.3085 XZ= -8.7386 YZ= 2.8560 ZZ= 127.2452 Eigenvalues: 120.6271 136.7791 152.6284 9 C Isotropic = 133.2412 Anisotropy = 36.5111 XX= 139.5697 YX= -4.7273 ZX= -16.6108 XY= -15.1800 YY= 118.3360 ZY= -6.6523 XZ= -17.0014 YZ= -15.2764 ZZ= 141.8178 Eigenvalues: 106.0619 136.0798 157.5819 10 C Isotropic = 120.3019 Anisotropy = 34.7125 XX= 126.3214 YX= -20.2658 ZX= -14.0059 XY= -8.1625 YY= 107.3071 ZY= 0.0997 XZ= -13.5520 YZ= -0.7443 ZZ= 127.2772 Eigenvalues: 97.9038 119.5584 143.4436 11 N Isotropic = 200.1351 Anisotropy = 64.5700 XX= 186.0228 YX= 2.5454 ZX= 29.4624 XY= -2.9807 YY= 235.9994 ZY= -10.1553 XZ= 31.2824 YZ= -27.0006 ZZ= 178.3830 Eigenvalues: 149.3340 207.8895 243.1817 12 N Isotropic = 45.1961 Anisotropy = 349.5640 XX= 157.5814 YX= 59.4312 ZX= 138.9734 XY= 58.9761 YY= -44.0734 ZY= 98.8512 XZ= 138.4737 YZ= 101.7481 ZZ= 22.0803 Eigenvalues: -122.7507 -19.8997 278.2387 13 N Isotropic = 67.5222 Anisotropy = 321.7236 XX= 145.7291 YX= 82.7504 ZX= 146.1022 XY= 76.0379 YY= 18.8114 ZY= 44.1816 XZ= 157.9908 YZ= 32.6322 ZZ= 38.0263 Eigenvalues: -72.4936 -6.9443 282.0046 14 N Isotropic = 39.4120 Anisotropy = 349.6891 XX= 100.3914 YX= 113.4638 ZX= 176.3358 XY= 112.3623 YY= -4.1044 ZY= -5.7161 XZ= 181.8919 YZ= -1.1181 ZZ= 21.9492 Eigenvalues: -161.0589 6.7569 272.5381 15 N Isotropic = 116.6168 Anisotropy = 96.1094 XX= 152.0672 YX= 29.2439 ZX= 26.6635 XY= 42.6049 YY= 77.7438 ZY= -7.1066 XZ= 30.8895 YZ= 20.5491 ZZ= 120.0395 Eigenvalues: 62.7951 106.3656 180.6897 16 O Isotropic = 297.7531 Anisotropy = 76.1194 XX= 290.0935 YX= -41.0758 ZX= -36.6404 XY= -16.2673 YY= 318.8223 ZY= 8.4851 XZ= -13.1239 YZ= 24.8984 ZZ= 284.3435 Eigenvalues: 260.9956 283.7644 348.4994 17 O Isotropic = 317.2057 Anisotropy = 50.1947 XX= 289.4700 YX= -7.6615 ZX= 10.2897 XY= -34.6940 YY= 343.0808 ZY= 4.8273 XZ= -10.5195 YZ= -10.6338 ZZ= 319.0662 Eigenvalues: 282.0831 318.8651 350.6688 18 O Isotropic = 268.0854 Anisotropy = 81.9684 XX= 236.7508 YX= 21.1832 ZX= 6.3567 XY= 11.1328 YY= 319.4849 ZY= 3.6105 XZ= 6.7894 YZ= 1.8053 ZZ= 248.0203 Eigenvalues: 231.5323 249.9929 322.7310 19 O Isotropic = 248.0544 Anisotropy = 90.0485 XX= 246.2958 YX= 12.3771 ZX= -27.3865 XY= -5.7977 YY= 212.3641 ZY= -12.9605 XZ= -40.5801 YZ= -21.9969 ZZ= 285.5034 Eigenvalues: 207.6492 228.4274 308.0868 20 O Isotropic = 256.7665 Anisotropy = 96.3060 XX= 244.4238 YX= -3.8537 ZX= 9.3460 XY= -2.6622 YY= 208.5491 ZY= 9.9462 XZ= 22.6867 YZ= -20.0489 ZZ= 317.3266 Eigenvalues: 208.1288 241.2002 320.9705 21 O Isotropic = 246.7589 Anisotropy = 89.2712 XX= 260.1672 YX= -20.9772 ZX= -33.9738 XY= -17.2608 YY= 237.6722 ZY= 25.5774 XZ= -50.3029 YZ= 17.8699 ZZ= 242.4373 Eigenvalues: 207.1449 226.8588 306.2730 22 O Isotropic = 203.9829 Anisotropy = 79.1266 XX= 249.8782 YX= -26.1340 ZX= 3.0692 XY= -16.8760 YY= 187.2441 ZY= 8.1006 XZ= -5.9784 YZ= 8.5376 ZZ= 174.8263 Eigenvalues: 169.5379 185.6767 256.7339 23 O Isotropic = 199.0547 Anisotropy = 56.9127 XX= 208.6922 YX= -25.0241 ZX= 1.1712 XY= -16.3209 YY= 190.0736 ZY= 39.0355 XZ= -2.2916 YZ= 30.2322 ZZ= 198.3984 Eigenvalues: 154.8951 205.2726 236.9965 24 O Isotropic = 193.6077 Anisotropy = 71.1893 XX= 190.8421 YX= 25.8911 ZX= -12.4075 XY= 19.1092 YY= 185.7314 ZY= -32.9674 XZ= -13.1103 YZ= -33.5634 ZZ= 204.2495 Eigenvalues: 156.5438 183.2120 241.0672 25 O Isotropic = 289.8523 Anisotropy = 66.7675 XX= 289.0228 YX= -33.0281 ZX= -36.0161 XY= -53.1718 YY= 285.4438 ZY= -61.0246 XZ= -36.8328 YZ= -26.0676 ZZ= 295.0902 Eigenvalues: 207.4431 327.7498 334.3639 26 O Isotropic = 268.3120 Anisotropy = 100.2430 XX= 266.7680 YX= 12.1365 ZX= 16.5891 XY= 23.4103 YY= 328.1926 ZY= -3.7052 XZ= 21.8818 YZ= 27.0975 ZZ= 209.9753 Eigenvalues: 203.7726 266.0226 335.1406 27 O Isotropic = 175.3119 Anisotropy = 56.8090 XX= 182.0614 YX= 21.5609 ZX= 30.7139 XY= 12.8133 YY= 181.9462 ZY= 10.2352 XZ= 25.2309 YZ= 6.5339 ZZ= 161.9281 Eigenvalues: 141.9969 170.7541 213.1846 28 O Isotropic = 194.2954 Anisotropy = 91.3569 XX= 244.9349 YX= -11.7688 ZX= 24.2109 XY= -14.3694 YY= 154.5423 ZY= -5.3677 XZ= 23.8075 YZ= -5.9863 ZZ= 183.4091 Eigenvalues: 152.4838 175.2025 255.2000 29 P Isotropic = 437.7022 Anisotropy = 201.9498 XX= 480.7487 YX= -101.2703 ZX= -61.8382 XY= -67.7215 YY= 456.0674 ZY= 15.5573 XZ= -53.4224 YZ= 34.5904 ZZ= 376.2906 Eigenvalues: 348.5735 392.1977 572.3354 30 P Isotropic = 437.0980 Anisotropy = 232.8209 XX= 353.8344 YX= -27.7476 ZX= -38.0034 XY= -45.7526 YY= 494.7327 ZY= 102.0549 XZ= -24.8696 YZ= 103.0122 ZZ= 462.7268 Eigenvalues: 344.0271 374.9549 592.3119 31 P Isotropic = 445.6768 Anisotropy = 185.4262 XX= 419.2634 YX= 15.0485 ZX= -69.4155 XY= 13.8709 YY= 414.9147 ZY= -73.9022 XZ= -55.2315 YZ= -71.6152 ZZ= 502.8523 Eigenvalues: 364.3062 403.4299 569.2943 32 H Isotropic = 23.3491 Anisotropy = 6.9007 XX= 22.0021 YX= -2.2707 ZX= -4.6396 XY= -2.3783 YY= 24.0875 ZY= -0.7957 XZ= -4.6616 YZ= -0.7903 ZZ= 23.9578 Eigenvalues: 17.4224 24.6754 27.9496 33 H Isotropic = 24.0199 Anisotropy = 4.2309 XX= 24.8817 YX= -1.8371 ZX= -2.3717 XY= -3.2127 YY= 23.5344 ZY= -1.9097 XZ= -1.4566 YZ= -3.5475 ZZ= 23.6435 Eigenvalues: 19.1342 26.0848 26.8405 34 H Isotropic = 27.7984 Anisotropy = 6.9240 XX= 31.3498 YX= -0.2429 ZX= 0.6790 XY= 0.1782 YY= 25.6574 ZY= -4.8855 XZ= 1.9709 YZ= -5.9104 ZZ= 26.3879 Eigenvalues: 20.5399 30.4408 32.4144 35 H Isotropic = 27.9920 Anisotropy = 7.3420 XX= 30.2097 YX= 2.5477 ZX= -2.6602 XY= 3.9755 YY= 25.5532 ZY= -0.7910 XZ= -2.2249 YZ= 1.0107 ZZ= 28.2130 Eigenvalues: 23.5186 27.5706 32.8866 36 H Isotropic = 27.7180 Anisotropy = 7.7844 XX= 27.5027 YX= -1.9101 ZX= -1.7009 XY= -1.9128 YY= 31.6184 ZY= 2.4509 XZ= -1.1722 YZ= 1.0973 ZZ= 24.0330 Eigenvalues: 23.3668 26.8797 32.9076 37 H Isotropic = 28.1015 Anisotropy = 6.0917 XX= 28.3639 YX= 0.6903 ZX= 3.9909 XY= 1.6398 YY= 26.8020 ZY= -1.3570 XZ= 2.4791 YZ= -2.9480 ZZ= 29.1386 Eigenvalues: 23.7251 28.4168 32.1626 38 H Isotropic = 27.8675 Anisotropy = 3.0866 XX= 29.5206 YX= -0.0156 ZX= 0.2718 XY= 0.1841 YY= 26.6154 ZY= 2.1208 XZ= -2.1804 YZ= -0.0676 ZZ= 27.4664 Eigenvalues: 25.8254 27.8518 29.9252 39 H Isotropic = 25.9726 Anisotropy = 5.5334 XX= 27.7251 YX= 2.7503 ZX= 1.5358 XY= -0.1344 YY= 27.9126 ZY= 0.4674 XZ= 1.9639 YZ= 1.6497 ZZ= 22.2800 Eigenvalues: 21.6945 26.5616 29.6615 40 H Isotropic = 27.5539 Anisotropy = 15.4603 XX= 25.2673 YX= -4.7723 ZX= -3.2692 XY= -6.7771 YY= 33.5526 ZY= 3.9580 XZ= -2.9006 YZ= 2.5979 ZZ= 23.8418 Eigenvalues: 21.2041 23.5968 37.8607 41 H Isotropic = 26.8255 Anisotropy = 12.9244 XX= 23.9915 YX= -0.0570 ZX= -7.2680 XY= -0.2421 YY= 28.3072 ZY= -5.0005 XZ= -6.7704 YZ= -4.3740 ZZ= 28.1780 Eigenvalues: 17.8687 27.1661 35.4418 42 H Isotropic = 32.3281 Anisotropy = 19.5859 XX= 29.9435 YX= -4.6023 ZX= -0.0645 XY= -4.5905 YY= 43.9142 ZY= 1.1184 XZ= -1.6517 YZ= 1.3968 ZZ= 23.1267 Eigenvalues: 22.9941 28.6049 45.3854 43 H Isotropic = 25.9569 Anisotropy = 28.0898 XX= 24.0959 YX= -12.8902 ZX= -6.7482 XY= -13.2315 YY= 36.2971 ZY= -2.5175 XZ= -6.7215 YZ= -2.8582 ZZ= 17.4776 Eigenvalues: 9.4314 23.7558 44.6834 44 H Isotropic = 28.3703 Anisotropy = 17.5904 XX= 27.0460 YX= -5.2328 ZX= -4.2714 XY= -4.6056 YY= 33.7087 ZY= 6.3980 XZ= -3.9740 YZ= 6.6771 ZZ= 24.3560 Eigenvalues: 20.5126 24.5009 40.0972 45 H Isotropic = 26.0386 Anisotropy = 18.5940 XX= 25.4698 YX= 11.3478 ZX= 1.0487 XY= 11.2576 YY= 28.0078 ZY= 2.0699 XZ= 1.0720 YZ= 1.6872 ZZ= 24.6382 Eigenvalues: 15.3417 24.3395 38.4346 46 H Isotropic = 28.4004 Anisotropy = 17.9751 XX= 23.8422 YX= -1.8958 ZX= 1.3851 XY= -1.7377 YY= 33.3167 ZY= -9.2043 XZ= 2.1545 YZ= -8.6778 ZZ= 28.0424 Eigenvalues: 21.3082 23.5093 40.3838 47 H Isotropic = 25.6858 Anisotropy = 19.3487 XX= 36.4575 YX= 0.8037 ZX= 5.2165 XY= 0.8915 YY= 18.3021 ZY= 5.8388 XZ= 5.3704 YZ= 5.7102 ZZ= 22.2977 Eigenvalues: 13.9158 24.5566 38.5849 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.97415 -76.96345 -76.96182 -19.19806 -19.19182 Alpha occ. eigenvalues -- -19.18637 -19.18112 -19.17863 -19.17274 -19.17134 Alpha occ. eigenvalues -- -19.15628 -19.12387 -19.11579 -19.10879 -19.10087 Alpha occ. eigenvalues -- -19.09260 -14.40575 -14.35265 -14.34202 -14.32650 Alpha occ. eigenvalues -- -14.32337 -10.28717 -10.28153 -10.26711 -10.26495 Alpha occ. eigenvalues -- -10.25745 -10.25718 -10.25658 -10.25425 -10.24414 Alpha occ. eigenvalues -- -10.21953 -6.76497 -6.75653 -6.75287 -4.89871 Alpha occ. eigenvalues -- -4.89728 -4.89602 -4.88982 -4.88870 -4.88751 Alpha occ. eigenvalues -- -4.88567 -4.88513 -4.88456 -1.17896 -1.15731 Alpha occ. eigenvalues -- -1.13246 -1.12532 -1.09495 -1.09189 -1.08764 Alpha occ. eigenvalues -- -1.08578 -1.07865 -1.06815 -1.04171 -1.03591 Alpha occ. eigenvalues -- -1.03242 -1.02069 -1.01755 -0.98462 -0.94257 Alpha occ. eigenvalues -- -0.91090 -0.83788 -0.80759 -0.80148 -0.75250 Alpha occ. eigenvalues -- -0.71582 -0.69923 -0.68916 -0.67998 -0.66518 Alpha occ. eigenvalues -- -0.63228 -0.63041 -0.61835 -0.60168 -0.60060 Alpha occ. eigenvalues -- -0.59862 -0.58606 -0.57628 -0.57187 -0.55652 Alpha occ. eigenvalues -- -0.54573 -0.53976 -0.53012 -0.52545 -0.52004 Alpha occ. eigenvalues -- -0.50435 -0.49618 -0.49113 -0.48571 -0.48193 Alpha occ. eigenvalues -- -0.47797 -0.47538 -0.46606 -0.46301 -0.45797 Alpha occ. eigenvalues -- -0.45081 -0.44762 -0.44327 -0.42814 -0.42441 Alpha occ. eigenvalues -- -0.42162 -0.41805 -0.41376 -0.40638 -0.39652 Alpha occ. eigenvalues -- -0.39172 -0.38586 -0.38476 -0.38283 -0.37939 Alpha occ. eigenvalues -- -0.37553 -0.37132 -0.35810 -0.34847 -0.34075 Alpha occ. eigenvalues -- -0.33957 -0.33653 -0.33242 -0.32642 -0.32269 Alpha occ. eigenvalues -- -0.32106 -0.31925 -0.30728 -0.29606 -0.29271 Alpha occ. eigenvalues -- -0.28742 -0.27849 -0.26645 -0.25545 -0.23733 Alpha virt. eigenvalues -- -0.02182 0.00615 0.02474 0.04555 0.05115 Alpha virt. eigenvalues -- 0.07794 0.08262 0.08708 0.08977 0.09733 Alpha virt. eigenvalues -- 0.10233 0.10729 0.11815 0.12436 0.12614 Alpha virt. eigenvalues -- 0.13289 0.14311 0.14826 0.14993 0.15221 Alpha virt. eigenvalues -- 0.16030 0.16274 0.16728 0.16871 0.17045 Alpha virt. eigenvalues -- 0.17780 0.18342 0.18504 0.19198 0.19901 Alpha virt. eigenvalues -- 0.20869 0.21518 0.22033 0.23124 0.23439 Alpha virt. eigenvalues -- 0.24748 0.25130 0.26868 0.27046 0.27265 Alpha virt. eigenvalues -- 0.28068 0.28893 0.30375 0.31558 0.32057 Alpha virt. eigenvalues -- 0.35239 0.36467 0.36861 0.39329 0.40510 Alpha virt. eigenvalues -- 0.41659 0.42203 0.43645 0.45500 0.45828 Alpha virt. eigenvalues -- 0.46449 0.48309 0.50022 0.51037 0.53545 Alpha virt. eigenvalues -- 0.54102 0.54860 0.54966 0.56468 0.59280 Alpha virt. eigenvalues -- 0.62507 0.63505 0.64942 0.66042 0.66370 Alpha virt. eigenvalues -- 0.67568 0.67885 0.70387 0.71371 0.71854 Alpha virt. eigenvalues -- 0.72881 0.73919 0.75069 0.76040 0.76121 Alpha virt. eigenvalues -- 0.76667 0.77936 0.78901 0.79130 0.79490 Alpha virt. eigenvalues -- 0.81113 0.82703 0.83791 0.84387 0.85049 Alpha virt. eigenvalues -- 0.86240 0.88482 0.88975 0.89871 0.90409 Alpha virt. eigenvalues -- 0.91042 0.91338 0.92090 0.92283 0.92715 Alpha virt. eigenvalues -- 0.94218 0.94619 0.95664 0.98247 0.99432 Alpha virt. eigenvalues -- 1.00676 1.01079 1.01518 1.02386 1.02821 Alpha virt. eigenvalues -- 1.03225 1.04288 1.04787 1.05526 1.06046 Alpha virt. eigenvalues -- 1.06407 1.07015 1.09013 1.09349 1.10658 Alpha virt. eigenvalues -- 1.11460 1.12269 1.14101 1.14907 1.17021 Alpha virt. eigenvalues -- 1.17564 1.21446 1.21906 1.24823 1.27046 Alpha virt. eigenvalues -- 1.29281 1.31340 1.33721 1.38056 1.39033 Alpha virt. eigenvalues -- 1.39723 1.42025 1.42953 1.43675 1.45148 Alpha virt. eigenvalues -- 1.46811 1.47681 1.47830 1.48122 1.49690 Alpha virt. eigenvalues -- 1.50561 1.50606 1.51498 1.54226 1.55090 Alpha virt. eigenvalues -- 1.55261 1.55966 1.56731 1.57192 1.58202 Alpha virt. eigenvalues -- 1.58658 1.59002 1.59845 1.60452 1.61490 Alpha virt. eigenvalues -- 1.62228 1.62514 1.63245 1.64310 1.65356 Alpha virt. eigenvalues -- 1.66144 1.68442 1.68757 1.70592 1.71122 Alpha virt. eigenvalues -- 1.72484 1.73262 1.74647 1.75046 1.77261 Alpha virt. eigenvalues -- 1.79332 1.81094 1.81615 1.82927 1.85962 Alpha virt. eigenvalues -- 1.88951 1.92138 1.92961 1.96599 1.97341 Alpha virt. eigenvalues -- 1.98413 1.99387 2.04272 2.05426 2.05792 Alpha virt. eigenvalues -- 2.07280 2.07672 2.08714 2.09505 2.09909 Alpha virt. eigenvalues -- 2.11271 2.11450 2.13465 2.15771 2.16981 Alpha virt. eigenvalues -- 2.18041 2.18429 2.19819 2.20361 2.21195 Alpha virt. eigenvalues -- 2.23940 2.24084 2.24814 2.25148 2.29496 Alpha virt. eigenvalues -- 2.35836 2.37293 2.38164 2.39507 2.41953 Alpha virt. eigenvalues -- 2.42849 2.43186 2.46396 2.49195 2.52150 Alpha virt. eigenvalues -- 2.52874 2.58097 2.59677 2.62667 2.64014 Alpha virt. eigenvalues -- 2.68045 2.69649 2.71850 2.72142 2.73236 Alpha virt. eigenvalues -- 2.74363 2.74561 2.75439 2.75538 2.77151 Alpha virt. eigenvalues -- 2.81061 2.82650 2.83999 2.84724 2.87516 Alpha virt. eigenvalues -- 2.88242 2.91147 2.95593 3.00773 3.04472 Alpha virt. eigenvalues -- 3.05916 3.10187 3.11294 3.16753 3.19724 Alpha virt. eigenvalues -- 3.22378 3.26602 3.27934 3.31427 3.33090 Alpha virt. eigenvalues -- 3.38487 3.42836 3.43711 3.65605 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.313753 2 C 0.401189 3 C -0.031752 4 C 0.147226 5 C 0.627773 6 C 0.719093 7 C 0.043772 8 C 0.018914 9 C 0.080125 10 C 0.351613 11 N -0.615623 12 N -0.643912 13 N -0.695012 14 N -0.615260 15 N -0.851584 16 O -0.453631 17 O -0.495912 18 O -0.475311 19 O -0.519716 20 O -0.477316 21 O -0.490397 22 O -0.516465 23 O -0.492035 24 O -0.537244 25 O -0.530849 26 O -0.554938 27 O -0.617007 28 O -0.611148 29 P 1.222033 30 P 1.244483 31 P 1.244245 32 H 0.185847 33 H 0.205249 34 H 0.193261 35 H 0.185176 36 H 0.198848 37 H 0.164555 38 H 0.161431 39 H 0.221155 40 H 0.254475 41 H 0.258753 42 H 0.258543 43 H 0.279000 44 H 0.311874 45 H 0.311160 46 H 0.307682 47 H 0.313882 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.499601 2 C 0.606439 3 C 0.346686 4 C 0.147226 5 C 0.627773 6 C 0.719093 7 C 0.242620 8 C 0.183469 9 C 0.241556 10 C 0.572768 11 N -0.102395 12 N -0.643912 13 N -0.695012 14 N -0.615260 15 N -0.851584 16 O -0.195089 17 O -0.216912 18 O -0.163437 19 O -0.208556 20 O -0.169634 21 O -0.176515 22 O -0.516465 23 O -0.492035 24 O -0.537244 25 O -0.530849 26 O -0.554938 27 O -0.617007 28 O -0.611148 29 P 1.222033 30 P 1.244483 31 P 1.244245 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 46 H 0.000000 47 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 19592.0788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1407 Y= -2.3248 Z= 0.0528 Tot= 2.3297 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C10H16N5O13P3\MILO\04-Oct-2006\ 0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\ATP_3304\\0,1\C, 0,-3.5211281348,-4.4234212325,-2.3595996883\C,0,-1.1517301652,-3.09646 88125,1.0539916264\C,0,1.8736936014,-0.2971107463,-0.7449744683\C,0,-2 .9784469889,-3.6806330686,0.1470162185\C,0,-4.2964200056,-4.0185876555 ,-0.2251256303\C,0,-2.0141452944,-3.762400064,-0.8620006112\C,0,2.2110 664201,-1.775451156,-0.8858073258\C,0,2.0312662513,-2.3143727826,-2.32 19603438\C,0,0.5755446393,-2.8070626339,-2.286945672\C,0,0.5090608962, -3.3884459718,-0.8547781826\N,0,-5.3213802178,-4.0051687245,0.65855344 38\N,0,-4.5433939771,-4.3879757352,-1.4974274602\N,0,-2.2337132831,-4. 1309693282,-2.137373435\N,0,-2.4216412306,-3.2589969737,1.3398048638\N ,0,-0.8330129236,-3.3732644563,-0.2659235276\O,0,2.8646708251,-3.43330 61097,-2.5632112089\O,0,0.2887577027,-3.7002111536,-3.3132104985\O,0,- 1.0136564612,6.4658721528,0.9241003542\O,0,0.0867546273,5.2869986049,- 0.991267372\O,0,0.8067206397,-0.2283061316,2.8012091089\O,0,2.75392218 81,4.0890916006,1.9737494406\O,0,1.5833400308,6.4486172121,0.873497932 6\O,0,-0.5520558673,0.7556382238,0.7683113325\O,0,1.8363560175,3.13618 88338,-0.3201760054\O,0,1.3331645869,-2.5593886475,-0.054438665\O,0,1. 996904356,0.0783413249,0.6510927467\O,0,0.2824969067,4.2986684795,1.35 35501999\O,0,1.3261955613,2.0820823238,2.0348322737\P,0,0.3365154278,5 .7298759414,0.5236698733\P,0,0.7471710455,0.6359822473,1.4534896817\P, 0,1.6160162123,3.3698786517,1.1317615413\H,0,-3.7698691232,-4.72701956 87,-3.3738258838\H,0,-0.3877375658,-2.7636686525,1.7411375471\H,0,2.58 44436938,0.325619896,-1.2948156269\H,0,0.8606490741,-0.0778609233,-1.0 900592838\H,0,3.2343271059,-1.9460066163,-0.5313038841\H,0,2.172049863 3,-1.5357657694,-3.0853665919\H,0,-0.0800445306,-1.9191078539,-2.30944 66655\H,0,0.8872445074,-4.4181696696,-0.8571975604\H,0,-6.2592134341,- 4.1266190312,0.3062958466\H,0,-5.1837079913,-3.5957948004,1.5701684657 \H,0,3.7794945164,-3.1196554251,-2.6324101026\H,0,-0.6544580483,-3.959 7158268,-3.1868448992\H,0,-1.7964427509,6.0865130476,0.4883647025\H,0, 0.6755626156,4.5248020639,-1.2104962488\H,0,-0.0087978539,-0.122695850 2,3.3207333468\H,0,2.7418148399,5.0551499309,1.7646005512\\Version=IA6 4L-G03RevC.02\State=1-A\HF=-2650.8345792\RMSD=8.469e-09\Dipole=-0.8530 058,0.1605419,0.294453\PG=C01 [X(C10H16N5O13P3)]\\@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 3 minutes 13.6 seconds. File lengths (MBytes): RWF= 97 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 03 at Wed Oct 4 03:28:15 2006.