Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-16379.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 16380. 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 22-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) --------------------------------- -------- UTP_3375 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -0.5953 0.4492 3.5851 P -1.6366 -1.749 2.5586 P -2.3329 2.3014 4.2564 O -1.6051 -0.5899 3.4293 O -1.1268 1.5043 4.4336 O -1.4762 -1.3503 1.1634 O -0.1613 1.0074 2.3232 O -0.6275 -2.6969 2.9686 O -2.4239 3.2173 5.3639 O -3.5209 1.4822 4.2548 O -0.2656 -0.9008 -4.5465 O -1.7751 -2.6086 -3.0635 O 0.1822 -0.4099 -1.0571 O 0.5625 -0.0802 4.2603 O -2.9275 -2.3636 2.7369 O -2.2925 3.0848 3.0472 O 3.0476 -1.1693 -1.9065 O 5.2748 2.489 -2.2955 N 1.7963 0.6843 -2.355 N 4.1034 0.6557 -2.187 C -1.1985 -2.1154 0.1035 C 0.5254 0.0347 -2.3797 C -0.9527 -1.278 -1.1733 C 0.3018 -1.216 -3.2762 C -0.6003 -2.1294 -2.4138 C 2.951 0.0238 -2.1547 C 4.1755 1.9571 -2.3133 C 1.8682 2.0215 -2.4797 C 3.0378 2.6943 -2.4546 H 0.3982 1.6857 2.3048 H -0.579 -2.9635 3.8051 H -4.3 1.8236 4.0308 H -1.7805 3.8009 5.5063 H 0.4325 -0.4023 -5.0203 H -2.2508 -3.1241 -2.3778 H 4.8974 0.1657 -2.1116 H -2.0315 -2.8 -0.0843 H -0.2972 -2.7072 0.2916 H -0.27 0.7366 -2.6725 H -1.8493 -0.6739 -1.3656 H 1.2276 -1.7476 -3.5044 H -0.0212 -3.0093 -2.1144 H 1.0503 2.5796 -2.5832 H 3.066 3.6862 -2.5329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4573 estimate D2E/DX2 ! ! R2 R(1,5) 1.4545 estimate D2E/DX2 ! ! R3 R(1,7) 1.4465 estimate D2E/DX2 ! ! R4 R(1,14) 1.4411 estimate D2E/DX2 ! ! R5 R(2,4) 1.45 estimate D2E/DX2 ! ! R6 R(2,6) 1.4599 estimate D2E/DX2 ! ! R7 R(2,8) 1.4439 estimate D2E/DX2 ! ! R8 R(2,15) 1.4408 estimate D2E/DX2 ! ! R9 R(3,5) 1.4565 estimate D2E/DX2 ! ! R10 R(3,9) 1.44 estimate D2E/DX2 ! ! R11 R(3,10) 1.4431 estimate D2E/DX2 ! ! R12 R(3,16) 1.4414 estimate D2E/DX2 ! ! R13 R(6,21) 1.3364 estimate D2E/DX2 ! ! R14 R(7,30) 0.8795 estimate D2E/DX2 ! ! R15 R(8,31) 0.8793 estimate D2E/DX2 ! ! R16 R(9,33) 0.8802 estimate D2E/DX2 ! ! R17 R(10,32) 0.8796 estimate D2E/DX2 ! ! R18 R(11,24) 1.4265 estimate D2E/DX2 ! ! R19 R(11,34) 0.98 estimate D2E/DX2 ! ! R20 R(12,25) 1.4254 estimate D2E/DX2 ! ! R21 R(12,35) 0.9809 estimate D2E/DX2 ! ! R22 R(13,22) 1.4369 estimate D2E/DX2 ! ! R23 R(13,23) 1.4336 estimate D2E/DX2 ! ! R24 R(17,26) 1.2225 estimate D2E/DX2 ! ! R25 R(18,27) 1.2213 estimate D2E/DX2 ! ! R26 R(19,22) 1.4275 estimate D2E/DX2 ! ! R27 R(19,26) 1.3453 estimate D2E/DX2 ! ! R28 R(19,28) 1.3449 estimate D2E/DX2 ! ! R29 R(20,26) 1.3147 estimate D2E/DX2 ! ! R30 R(20,27) 1.3095 estimate D2E/DX2 ! ! R31 R(20,36) 0.9361 estimate D2E/DX2 ! ! R32 R(21,23) 1.5466 estimate D2E/DX2 ! ! R33 R(21,37) 1.0945 estimate D2E/DX2 ! ! R34 R(21,38) 1.0945 estimate D2E/DX2 ! ! R35 R(22,24) 1.555 estimate D2E/DX2 ! ! R36 R(22,39) 1.1005 estimate D2E/DX2 ! ! R37 R(23,25) 1.5453 estimate D2E/DX2 ! ! R38 R(23,40) 1.0981 estimate D2E/DX2 ! ! R39 R(24,25) 1.5466 estimate D2E/DX2 ! ! R40 R(24,41) 1.0917 estimate D2E/DX2 ! ! R41 R(25,42) 1.0951 estimate D2E/DX2 ! ! R42 R(27,29) 1.363 estimate D2E/DX2 ! ! R43 R(28,29) 1.3495 estimate D2E/DX2 ! ! R44 R(28,43) 0.9956 estimate D2E/DX2 ! ! R45 R(29,44) 0.9954 estimate D2E/DX2 ! ! A1 A(4,1,5) 109.0497 estimate D2E/DX2 ! ! A2 A(4,1,7) 112.9418 estimate D2E/DX2 ! ! A3 A(4,1,14) 110.1738 estimate D2E/DX2 ! ! A4 A(5,1,7) 109.7925 estimate D2E/DX2 ! ! A5 A(5,1,14) 106.663 estimate D2E/DX2 ! ! A6 A(7,1,14) 108.0266 estimate D2E/DX2 ! ! A7 A(4,2,6) 110.681 estimate D2E/DX2 ! ! A8 A(4,2,8) 109.8206 estimate D2E/DX2 ! ! A9 A(4,2,15) 106.6266 estimate D2E/DX2 ! ! A10 A(6,2,8) 111.9544 estimate D2E/DX2 ! ! A11 A(6,2,15) 109.4632 estimate D2E/DX2 ! ! A12 A(8,2,15) 108.1182 estimate D2E/DX2 ! ! A13 A(5,3,9) 107.8686 estimate D2E/DX2 ! ! A14 A(5,3,10) 111.7879 estimate D2E/DX2 ! ! A15 A(5,3,16) 112.1047 estimate D2E/DX2 ! ! A16 A(9,3,10) 108.0525 estimate D2E/DX2 ! ! A17 A(9,3,16) 107.5348 estimate D2E/DX2 ! ! A18 A(10,3,16) 109.3105 estimate D2E/DX2 ! ! A19 A(1,4,2) 130.4826 estimate D2E/DX2 ! ! A20 A(1,5,3) 128.9462 estimate D2E/DX2 ! ! A21 A(2,6,21) 128.6418 estimate D2E/DX2 ! ! A22 A(1,7,30) 120.448 estimate D2E/DX2 ! ! A23 A(2,8,31) 120.5121 estimate D2E/DX2 ! ! A24 A(3,9,33) 119.994 estimate D2E/DX2 ! ! A25 A(3,10,32) 120.6055 estimate D2E/DX2 ! ! A26 A(24,11,34) 105.0458 estimate D2E/DX2 ! ! A27 A(25,12,35) 104.9357 estimate D2E/DX2 ! ! A28 A(22,13,23) 107.5683 estimate D2E/DX2 ! ! A29 A(22,19,26) 122.9108 estimate D2E/DX2 ! ! A30 A(22,19,28) 119.8966 estimate D2E/DX2 ! ! A31 A(26,19,28) 117.1346 estimate D2E/DX2 ! ! A32 A(26,20,27) 121.8914 estimate D2E/DX2 ! ! A33 A(26,20,36) 119.3371 estimate D2E/DX2 ! ! A34 A(27,20,36) 118.77 estimate D2E/DX2 ! ! A35 A(6,21,23) 112.1978 estimate D2E/DX2 ! ! A36 A(6,21,37) 109.6367 estimate D2E/DX2 ! ! A37 A(6,21,38) 110.1438 estimate D2E/DX2 ! ! A38 A(23,21,37) 108.5416 estimate D2E/DX2 ! ! A39 A(23,21,38) 107.6841 estimate D2E/DX2 ! ! A40 A(37,21,38) 108.5436 estimate D2E/DX2 ! ! A41 A(13,22,19) 109.7257 estimate D2E/DX2 ! ! A42 A(13,22,24) 104.3271 estimate D2E/DX2 ! ! A43 A(13,22,39) 105.6413 estimate D2E/DX2 ! ! A44 A(19,22,24) 120.2656 estimate D2E/DX2 ! ! A45 A(19,22,39) 110.9678 estimate D2E/DX2 ! ! A46 A(24,22,39) 104.8137 estimate D2E/DX2 ! ! A47 A(13,23,21) 112.7546 estimate D2E/DX2 ! ! A48 A(13,23,25) 102.6017 estimate D2E/DX2 ! ! A49 A(13,23,40) 109.1145 estimate D2E/DX2 ! ! A50 A(21,23,25) 113.6193 estimate D2E/DX2 ! ! A51 A(21,23,40) 108.2208 estimate D2E/DX2 ! ! A52 A(25,23,40) 110.4095 estimate D2E/DX2 ! ! A53 A(11,24,22) 113.1334 estimate D2E/DX2 ! ! A54 A(11,24,25) 113.2693 estimate D2E/DX2 ! ! A55 A(11,24,41) 104.9968 estimate D2E/DX2 ! ! A56 A(22,24,25) 103.7342 estimate D2E/DX2 ! ! A57 A(22,24,41) 112.9692 estimate D2E/DX2 ! ! A58 A(25,24,41) 108.8826 estimate D2E/DX2 ! ! A59 A(12,25,23) 111.2945 estimate D2E/DX2 ! ! A60 A(12,25,24) 115.1582 estimate D2E/DX2 ! ! A61 A(12,25,42) 106.8776 estimate D2E/DX2 ! ! A62 A(23,25,24) 104.789 estimate D2E/DX2 ! ! A63 A(23,25,42) 110.1096 estimate D2E/DX2 ! ! A64 A(24,25,42) 108.5752 estimate D2E/DX2 ! ! A65 A(17,26,19) 125.2572 estimate D2E/DX2 ! ! A66 A(17,26,20) 113.8803 estimate D2E/DX2 ! ! A67 A(19,26,20) 120.8472 estimate D2E/DX2 ! ! A68 A(18,27,20) 118.7481 estimate D2E/DX2 ! ! A69 A(18,27,29) 121.148 estimate D2E/DX2 ! ! A70 A(20,27,29) 120.1031 estimate D2E/DX2 ! ! A71 A(19,28,29) 122.703 estimate D2E/DX2 ! ! A72 A(19,28,43) 121.5395 estimate D2E/DX2 ! ! A73 A(29,28,43) 115.7511 estimate D2E/DX2 ! ! A74 A(27,29,28) 117.1094 estimate D2E/DX2 ! ! A75 A(27,29,44) 121.5657 estimate D2E/DX2 ! ! A76 A(28,29,44) 121.3246 estimate D2E/DX2 ! ! D1 D(5,1,4,2) 171.096 estimate D2E/DX2 ! ! D2 D(7,1,4,2) 48.7413 estimate D2E/DX2 ! ! D3 D(14,1,4,2) -72.1572 estimate D2E/DX2 ! ! D4 D(4,1,5,3) -56.8735 estimate D2E/DX2 ! ! D5 D(7,1,5,3) 67.3578 estimate D2E/DX2 ! ! D6 D(14,1,5,3) -175.8333 estimate D2E/DX2 ! ! D7 D(4,1,7,30) 175.0956 estimate D2E/DX2 ! ! D8 D(5,1,7,30) 53.1576 estimate D2E/DX2 ! ! D9 D(14,1,7,30) -62.7927 estimate D2E/DX2 ! ! D10 D(6,2,4,1) -55.9945 estimate D2E/DX2 ! ! D11 D(8,2,4,1) 68.1196 estimate D2E/DX2 ! ! D12 D(15,2,4,1) -174.9688 estimate D2E/DX2 ! ! D13 D(4,2,6,21) 165.9394 estimate D2E/DX2 ! ! D14 D(8,2,6,21) 43.0557 estimate D2E/DX2 ! ! D15 D(15,2,6,21) -76.8166 estimate D2E/DX2 ! ! D16 D(4,2,8,31) 51.7081 estimate D2E/DX2 ! ! D17 D(6,2,8,31) 175.0782 estimate D2E/DX2 ! ! D18 D(15,2,8,31) -64.2652 estimate D2E/DX2 ! ! D19 D(9,3,5,1) -179.8768 estimate D2E/DX2 ! ! D20 D(10,3,5,1) 61.4699 estimate D2E/DX2 ! ! D21 D(16,3,5,1) -61.6732 estimate D2E/DX2 ! ! D22 D(5,3,9,33) 59.7307 estimate D2E/DX2 ! ! D23 D(10,3,9,33) -179.2551 estimate D2E/DX2 ! ! D24 D(16,3,9,33) -61.3672 estimate D2E/DX2 ! ! D25 D(5,3,10,32) -170.3323 estimate D2E/DX2 ! ! D26 D(9,3,10,32) 71.1237 estimate D2E/DX2 ! ! D27 D(16,3,10,32) -45.6188 estimate D2E/DX2 ! ! D28 D(2,6,21,23) -173.4136 estimate D2E/DX2 ! ! D29 D(2,6,21,37) 65.9059 estimate D2E/DX2 ! ! D30 D(2,6,21,38) -53.4706 estimate D2E/DX2 ! ! D31 D(34,11,24,22) 67.8503 estimate D2E/DX2 ! ! D32 D(34,11,24,25) -174.4551 estimate D2E/DX2 ! ! D33 D(34,11,24,41) -55.7757 estimate D2E/DX2 ! ! D34 D(35,12,25,23) -58.0941 estimate D2E/DX2 ! ! D35 D(35,12,25,24) -177.1553 estimate D2E/DX2 ! ! D36 D(35,12,25,42) 62.1627 estimate D2E/DX2 ! ! D37 D(23,13,22,19) -168.6625 estimate D2E/DX2 ! ! D38 D(23,13,22,24) -38.5575 estimate D2E/DX2 ! ! D39 D(23,13,22,39) 71.6572 estimate D2E/DX2 ! ! D40 D(22,13,23,21) 164.8583 estimate D2E/DX2 ! ! D41 D(22,13,23,25) 42.2452 estimate D2E/DX2 ! ! D42 D(22,13,23,40) -74.8625 estimate D2E/DX2 ! ! D43 D(26,19,22,13) 70.2272 estimate D2E/DX2 ! ! D44 D(26,19,22,24) -50.677 estimate D2E/DX2 ! ! D45 D(26,19,22,39) -173.4045 estimate D2E/DX2 ! ! D46 D(28,19,22,13) -106.9211 estimate D2E/DX2 ! ! D47 D(28,19,22,24) 132.1747 estimate D2E/DX2 ! ! D48 D(28,19,22,39) 9.4472 estimate D2E/DX2 ! ! D49 D(22,19,26,17) -3.9438 estimate D2E/DX2 ! ! D50 D(22,19,26,20) 177.5668 estimate D2E/DX2 ! ! D51 D(28,19,26,17) 173.2783 estimate D2E/DX2 ! ! D52 D(28,19,26,20) -5.2111 estimate D2E/DX2 ! ! D53 D(22,19,28,29) 179.5171 estimate D2E/DX2 ! ! D54 D(22,19,28,43) 0.4726 estimate D2E/DX2 ! ! D55 D(26,19,28,29) 2.2071 estimate D2E/DX2 ! ! D56 D(26,19,28,43) -176.8373 estimate D2E/DX2 ! ! D57 D(27,20,26,17) -173.4492 estimate D2E/DX2 ! ! D58 D(27,20,26,19) 5.2018 estimate D2E/DX2 ! ! D59 D(36,20,26,17) 6.0956 estimate D2E/DX2 ! ! D60 D(36,20,26,19) -175.2534 estimate D2E/DX2 ! ! D61 D(26,20,27,18) 177.7834 estimate D2E/DX2 ! ! D62 D(26,20,27,29) -1.8924 estimate D2E/DX2 ! ! D63 D(36,20,27,18) -1.764 estimate D2E/DX2 ! ! D64 D(36,20,27,29) 178.5602 estimate D2E/DX2 ! ! D65 D(6,21,23,13) 62.6248 estimate D2E/DX2 ! ! D66 D(6,21,23,25) 178.8327 estimate D2E/DX2 ! ! D67 D(6,21,23,40) -58.1663 estimate D2E/DX2 ! ! D68 D(37,21,23,13) -176.0639 estimate D2E/DX2 ! ! D69 D(37,21,23,25) -59.8561 estimate D2E/DX2 ! ! D70 D(37,21,23,40) 63.145 estimate D2E/DX2 ! ! D71 D(38,21,23,13) -58.7404 estimate D2E/DX2 ! ! D72 D(38,21,23,25) 57.4674 estimate D2E/DX2 ! ! D73 D(38,21,23,40) -179.5315 estimate D2E/DX2 ! ! D74 D(13,22,24,11) 141.3448 estimate D2E/DX2 ! ! D75 D(13,22,24,25) 18.2068 estimate D2E/DX2 ! ! D76 D(13,22,24,41) -99.5315 estimate D2E/DX2 ! ! D77 D(19,22,24,11) -95.126 estimate D2E/DX2 ! ! D78 D(19,22,24,25) 141.736 estimate D2E/DX2 ! ! D79 D(19,22,24,41) 23.9977 estimate D2E/DX2 ! ! D80 D(39,22,24,11) 30.528 estimate D2E/DX2 ! ! D81 D(39,22,24,25) -92.61 estimate D2E/DX2 ! ! D82 D(39,22,24,41) 149.6517 estimate D2E/DX2 ! ! D83 D(13,23,25,12) -153.4999 estimate D2E/DX2 ! ! D84 D(13,23,25,24) -28.4138 estimate D2E/DX2 ! ! D85 D(13,23,25,42) 88.1706 estimate D2E/DX2 ! ! D86 D(21,23,25,12) 84.4724 estimate D2E/DX2 ! ! D87 D(21,23,25,24) -150.4415 estimate D2E/DX2 ! ! D88 D(21,23,25,42) -33.8571 estimate D2E/DX2 ! ! D89 D(40,23,25,12) -37.3196 estimate D2E/DX2 ! ! D90 D(40,23,25,24) 87.7665 estimate D2E/DX2 ! ! D91 D(40,23,25,42) -155.6491 estimate D2E/DX2 ! ! D92 D(11,24,25,12) 5.735 estimate D2E/DX2 ! ! D93 D(11,24,25,23) -116.8784 estimate D2E/DX2 ! ! D94 D(11,24,25,42) 125.4852 estimate D2E/DX2 ! ! D95 D(22,24,25,12) 128.7836 estimate D2E/DX2 ! ! D96 D(22,24,25,23) 6.1703 estimate D2E/DX2 ! ! D97 D(22,24,25,42) -111.4662 estimate D2E/DX2 ! ! D98 D(41,24,25,12) -110.6746 estimate D2E/DX2 ! ! D99 D(41,24,25,23) 126.7121 estimate D2E/DX2 ! ! D100 D(41,24,25,42) 9.0756 estimate D2E/DX2 ! ! D101 D(18,27,29,28) 179.2246 estimate D2E/DX2 ! ! D102 D(18,27,29,44) -0.9797 estimate D2E/DX2 ! ! D103 D(20,27,29,28) -1.1075 estimate D2E/DX2 ! ! D104 D(20,27,29,44) 178.6882 estimate D2E/DX2 ! ! D105 D(19,28,29,27) 0.876 estimate D2E/DX2 ! ! D106 D(19,28,29,44) -178.9202 estimate D2E/DX2 ! ! D107 D(43,28,29,27) 179.9718 estimate D2E/DX2 ! ! D108 D(43,28,29,44) 0.1756 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 239 maximum allowed number of steps= 264. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.640093 0.000000 3 P 2.626888 4.446695 0.000000 4 O 1.457291 1.450043 3.094092 0.000000 5 O 1.454538 3.789391 1.456518 2.371300 0.000000 6 O 3.143058 1.459888 4.861635 2.393559 4.354886 7 O 1.446491 3.135230 3.182380 2.420616 2.373371 8 O 3.206096 1.443917 5.435975 2.367994 4.477232 9 O 3.764344 5.757924 1.440038 4.348319 2.341430 10 O 3.174070 4.107108 1.443065 2.940296 2.400869 11 O 8.249492 7.285707 9.592646 8.093473 9.336400 12 O 7.412554 5.689121 8.831771 6.801507 8.575707 13 O 4.784619 4.263157 6.473806 4.832662 5.960321 14 O 1.441062 3.242949 3.749050 2.376730 2.322586 15 O 3.751059 1.440815 4.942131 2.318226 4.591510 16 O 3.180599 4.902505 1.441358 3.757917 2.403943 17 O 6.785863 6.497299 8.886893 7.103104 8.048020 18 O 8.555718 9.449359 10.041897 9.464987 9.339749 19 N 6.407793 6.469097 7.960899 6.830171 7.436532 20 N 7.445640 7.826296 9.254820 8.104401 8.479827 21 C 4.366069 2.520654 6.167784 3.681497 5.644213 22 C 6.083306 5.678260 7.572690 6.218813 7.163138 23 C 5.074773 3.823171 6.648210 4.699259 6.261696 24 C 7.117241 6.171416 8.720884 6.999428 8.299515 25 C 6.529625 5.093465 8.193013 6.125480 7.769676 26 C 6.760363 6.812055 8.614480 7.232961 7.888348 27 C 7.734689 8.441036 9.254122 8.536978 8.593025 28 C 6.732218 7.203108 7.943716 7.334815 7.551903 29 C 7.397153 8.168544 8.604435 8.183078 8.136786 30 H 2.038417 4.000249 3.412731 3.233584 2.624942 31 H 3.419823 2.036490 5.567675 2.613060 4.544924 32 H 3.976484 4.693031 2.036829 3.667325 3.214560 33 H 4.040990 6.285780 2.028767 4.860434 2.617705 34 H 8.708291 7.970853 10.050602 8.693834 9.769481 35 H 7.146001 5.161026 8.570613 6.368792 8.311476 36 H 7.918492 8.256513 9.868631 8.576422 8.995692 37 H 5.107296 2.871492 6.704983 4.172738 6.305307 38 H 4.571528 2.802040 6.704460 4.004837 5.964992 39 H 6.272637 5.950648 7.396878 6.385457 7.198620 40 H 5.229082 4.074362 6.379119 4.801849 6.236769 41 H 7.642637 6.705491 9.449951 7.578961 8.895499 42 H 6.691421 5.102431 8.610144 6.252587 8.029399 43 H 6.730121 7.238392 7.635677 7.297057 7.425060 44 H 7.830275 8.807907 8.784099 8.697818 8.418574 6 7 8 9 10 6 O 0.000000 7 O 2.938171 0.000000 8 O 2.406734 3.788895 0.000000 9 O 6.277365 4.387354 6.628897 0.000000 10 O 4.664827 3.904283 5.243181 2.333256 0.000000 11 O 5.854106 7.130560 7.735223 10.946828 9.681867 12 O 4.420333 6.685532 6.140929 10.265628 8.563876 13 O 2.926647 3.681462 4.700239 7.821610 6.746056 14 O 3.919214 2.336475 3.151461 4.583669 4.372102 15 O 2.368322 4.380257 2.335546 6.188795 4.176879 16 O 4.887245 3.062969 6.017180 2.324203 2.352784 17 O 5.470083 5.738068 6.293371 10.101400 9.388145 18 O 8.501777 7.285514 9.457349 10.884246 11.012920 19 N 5.218045 5.081550 6.756333 9.154649 8.520488 20 N 6.810371 6.217175 7.758966 10.304539 10.015480 21 C 1.336369 3.969223 2.978755 7.590198 5.964022 22 C 4.298626 4.851285 6.115156 8.876410 7.904707 23 C 2.395714 4.251456 4.390258 8.068899 6.608981 24 C 4.784284 6.042454 6.484920 10.086373 8.866187 25 C 3.764380 5.698369 5.412303 9.612769 8.126733 26 C 5.700705 5.541252 6.815869 9.778412 9.224647 27 C 7.414044 6.419260 8.522147 10.201940 10.129168 28 C 5.985501 5.311790 7.627306 9.020761 8.642149 29 C 7.058676 5.992265 8.480009 9.551578 9.460538 30 H 3.746127 0.879471 4.549711 4.434878 4.382152 31 H 3.222726 4.258937 0.879295 6.635948 5.349884 32 H 5.125375 4.550925 5.920342 2.690596 0.879617 33 H 6.744497 4.534046 7.070413 0.880244 3.157786 34 H 6.540641 7.501123 8.379219 11.361872 10.257104 35 H 4.035650 6.598083 5.603713 10.008858 8.174505 36 H 7.324388 6.779849 8.032897 10.899394 10.636353 37 H 1.991669 4.877499 3.361851 8.126793 6.275615 38 H 1.997812 4.236050 2.697320 8.083983 6.606835 39 H 4.530364 5.004215 6.613527 8.681986 7.688417 40 H 2.644345 4.391282 4.936660 7.794727 6.247552 41 H 5.408950 6.593936 6.800169 10.799557 9.653240 42 H 3.951364 5.987136 5.128556 10.023397 8.543312 43 H 5.988683 5.292688 7.840851 8.696731 8.298096 44 H 7.724024 6.416630 9.200674 9.629035 9.711732 11 12 13 14 15 11 O 0.000000 12 O 2.719276 0.000000 13 O 3.552101 3.562435 0.000000 14 O 8.883629 8.092912 5.341168 0.000000 15 O 7.891350 5.918842 5.280304 4.440131 0.000000 16 O 8.812356 8.367984 5.931471 4.431688 5.494049 17 O 4.244878 5.164172 3.083616 6.737305 7.660897 18 O 6.874138 8.733638 5.989310 8.472607 10.777314 19 N 3.400977 4.909181 2.342464 6.772660 7.584947 20 N 5.203662 6.780905 4.217581 7.392374 9.099149 21 C 4.895718 3.256624 2.482349 4.951984 3.160038 22 C 2.489149 3.570283 1.436916 6.641098 6.622232 23 C 3.463072 2.453507 1.433561 5.766677 4.513095 24 C 1.426519 2.509600 2.364002 7.626063 6.921180 25 C 2.483927 1.425447 2.325859 7.077778 5.656891 26 C 4.113649 5.485569 3.009830 6.846019 8.011504 27 C 5.733947 7.537775 4.809072 7.772810 9.727568 28 C 4.167086 5.920497 3.283001 7.179805 8.333112 29 C 5.311614 7.187177 4.443368 7.675600 9.387163 30 H 7.353293 7.209916 3.967438 2.639958 5.257739 31 H 8.608262 6.980994 5.544483 3.134270 2.648846 32 H 9.862495 8.737769 7.139003 5.226952 4.592448 33 H 11.200879 10.701551 8.041222 4.701606 6.854651 34 H 0.979965 3.683792 3.971103 9.287098 8.678159 35 H 3.686101 0.980926 3.876934 7.825877 5.215021 36 H 5.807127 7.288697 4.865840 7.710573 9.546432 37 H 5.161065 2.996332 3.399910 5.744710 2.992061 38 H 5.164426 3.667507 2.706733 4.836403 3.607774 39 H 2.488569 3.688980 2.031862 7.030216 6.777548 40 H 3.560578 2.575157 2.071681 6.149798 4.565973 41 H 2.008156 3.154667 2.978520 7.969514 7.523173 42 H 3.228098 2.034089 2.813563 7.039683 5.691979 43 H 4.207056 5.927140 3.466942 7.358395 8.280192 44 H 6.016204 7.958787 5.222291 8.160934 10.014635 16 17 18 19 20 16 O 0.000000 17 O 8.435234 0.000000 18 O 9.282427 4.300570 0.000000 19 N 7.187799 2.280951 3.919240 0.000000 20 N 8.614227 2.126974 2.178288 2.313385 0.000000 21 C 6.074890 4.792136 8.298151 4.780311 6.405898 22 C 6.833368 2.834612 5.346726 1.427507 3.636600 23 C 6.216246 4.068390 7.364196 3.578273 5.507352 24 C 8.075436 3.068823 6.278497 2.587137 4.375132 25 C 7.737826 3.806090 7.473982 3.696492 5.471107 26 C 7.995235 1.222466 3.390735 1.345256 1.314674 27 C 8.475948 3.348436 1.221350 2.698583 1.309501 28 C 6.999190 3.449746 3.443459 1.344925 2.635755 29 C 7.670358 3.902296 2.252028 2.364602 2.315816 30 H 3.122260 5.736322 6.751983 4.967013 5.913178 31 H 6.331858 6.999554 10.060519 7.542899 8.421920 32 H 2.566739 9.909400 11.495287 8.901759 10.518658 33 H 2.611918 10.147071 10.600303 9.181870 10.183292 34 H 9.201633 4.137969 6.263547 3.185039 4.756307 35 H 8.245168 5.667134 9.388734 5.557288 7.395887 36 H 9.318209 2.290426 2.360926 3.153571 0.936067 37 H 6.671228 5.637096 9.286816 5.652298 7.348483 38 H 6.717278 4.287711 8.046165 4.784298 6.067770 39 H 6.505345 3.902010 5.827336 2.091205 4.401009 40 H 5.813524 4.951527 7.849933 4.014227 6.154443 41 H 8.869423 2.490003 5.982478 2.749305 3.972609 42 H 8.302950 3.584181 7.636211 4.123576 5.518136 43 H 6.567415 4.301323 4.235254 2.049574 3.630397 44 H 7.759686 4.895773 2.523578 3.264229 3.221766 21 22 23 24 25 21 C 0.000000 22 C 3.709588 0.000000 23 C 1.546569 2.315893 0.000000 24 C 3.805548 1.554979 2.449449 0.000000 25 C 2.587439 2.439609 1.545286 1.546550 0.000000 26 C 5.185942 2.436038 4.230449 3.132591 4.161146 27 C 7.162824 4.125925 6.169595 5.099146 6.286322 28 C 5.761208 2.400101 4.533305 3.683670 4.829887 29 C 6.900966 3.659404 5.774512 4.842641 6.041980 30 H 4.673707 4.968553 4.765042 6.291003 6.149567 31 H 3.847713 6.961369 5.269253 7.346725 6.274623 32 H 6.368572 8.220654 6.921488 9.154670 8.417058 33 H 8.033155 9.038276 8.431935 10.326547 9.964402 34 H 5.643421 2.678128 4.181512 1.929009 3.292931 35 H 2.877787 4.205390 2.558118 3.311153 1.927401 36 H 6.875324 4.382171 6.098225 4.938110 5.965192 37 H 1.094456 4.454450 2.160142 4.259292 2.815068 38 H 1.094509 3.915422 2.149006 3.913014 2.782968 39 H 4.086832 1.100480 2.602363 2.122276 2.896546 40 H 2.158638 2.677632 1.098093 2.927712 2.185682 41 H 4.363276 2.221402 3.226183 1.091687 2.162498 42 H 2.665365 3.104044 2.179624 2.161026 1.095090 43 H 5.858198 2.606424 4.569563 3.930277 4.992781 44 H 7.667798 4.451019 6.530065 5.676695 6.875838 26 27 28 29 30 26 C 0.000000 27 C 2.293949 0.000000 28 C 2.295405 2.314189 0.000000 29 C 2.688688 1.363008 1.349538 0.000000 30 H 5.400541 5.972311 5.016483 5.535038 0.000000 31 H 7.543479 9.178910 8.386759 9.180184 4.982056 32 H 9.699314 10.587706 8.970645 9.831675 5.007113 33 H 9.764451 10.000984 8.958542 9.371046 4.412528 34 H 3.838758 5.186971 3.793506 4.791590 7.616955 35 H 6.084223 8.192685 6.591945 7.863140 7.216517 36 H 1.952042 1.941890 3.571490 3.157464 6.485198 37 H 6.089804 8.131746 6.647741 7.842414 5.633183 38 H 4.898321 6.967513 5.893188 6.916650 4.882021 39 H 3.339318 4.623972 2.502007 3.849884 5.110851 40 H 4.914503 6.642177 4.725062 6.034438 4.908238 41 H 2.815964 4.881970 3.958092 4.910130 6.798695 42 H 4.246798 6.505150 5.386300 6.481070 6.461289 43 H 3.213781 3.198004 0.995564 1.994956 5.011670 44 H 3.683671 2.066156 2.051531 0.995385 5.875585 31 32 33 34 35 31 H 0.000000 32 H 6.067381 0.000000 33 H 7.077767 3.526286 0.000000 34 H 9.245029 10.453401 11.548747 0.000000 35 H 6.406946 8.351593 10.504087 4.646622 0.000000 36 H 8.648132 11.183464 10.762966 5.358964 7.873399 37 H 4.154987 6.592254 8.653883 6.015343 2.326645 38 H 3.534089 7.108599 8.470457 5.836207 3.334075 39 H 7.466292 7.896626 8.863651 2.702363 4.349186 40 H 5.795867 6.431529 8.200706 4.317083 2.681274 41 H 7.626992 10.004353 11.001238 2.177147 3.906820 42 H 5.945899 8.912269 10.370585 3.930210 2.248038 43 H 8.613417 8.540623 8.657079 3.900367 6.593303 44 H 9.883055 10.040388 9.387782 5.462446 8.641331 36 37 38 39 40 36 H 0.000000 37 H 7.804805 0.000000 38 H 6.404123 1.776994 0.000000 39 H 5.229011 4.723262 4.543830 0.000000 40 H 6.839547 2.489021 3.047890 2.488310 0.000000 41 H 4.366697 4.840079 4.201840 3.017634 3.898027 42 H 5.854337 2.864685 2.440548 3.795411 3.058880 43 H 4.566125 6.684466 6.166886 2.268880 4.524985 44 H 3.990669 8.605286 7.756576 4.455168 6.673323 41 42 43 44 41 H 0.000000 42 H 2.254659 0.000000 43 H 4.427720 5.709964 0.000000 44 H 5.818050 7.384827 2.300030 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.712816 -0.734391 0.853553 2 15 0 2.189176 1.852640 0.909824 3 15 0 4.329703 -1.506111 -1.067558 4 8 0 3.012243 0.681190 0.679845 5 8 0 3.797113 -1.521877 0.288003 6 8 0 0.947404 1.768148 0.146846 7 8 0 1.457732 -1.123565 0.248870 8 8 0 1.944173 2.008862 2.324202 9 8 0 5.397979 -2.469494 -1.133807 10 8 0 4.870348 -0.214220 -1.415632 11 8 0 -4.515868 2.103887 -1.929328 12 8 0 -2.614661 3.945418 -1.305922 13 8 0 -1.723402 0.651394 -0.283177 14 8 0 2.652537 -1.061194 2.255775 15 8 0 2.953125 2.988145 0.459318 16 8 0 3.340007 -1.887326 -2.043615 17 8 0 -3.981153 -0.019937 1.706939 18 8 0 -5.155417 -4.092334 0.977837 19 7 0 -3.570464 -0.784314 -0.402516 20 7 0 -4.612472 -2.002490 1.265422 21 6 0 -0.163565 2.499324 0.277284 22 6 0 -2.993117 0.416979 -0.913732 23 6 0 -1.311935 1.982554 -0.620529 24 6 0 -3.747231 1.769762 -0.774983 25 6 0 -2.622630 2.787877 -0.474097 26 6 0 -4.045737 -0.890815 0.851472 27 6 0 -4.650515 -3.078691 0.520347 28 6 0 -3.604098 -1.890168 -1.167224 29 6 0 -4.127245 -3.057804 -0.738043 30 1 0 1.210760 -1.967584 0.238570 31 1 0 2.612226 2.006743 2.895918 32 1 0 5.106535 -0.036009 -2.243994 33 1 0 5.237611 -3.317123 -0.958767 34 1 0 -5.237842 1.441734 -1.954623 35 1 0 -1.827068 4.456054 -1.021033 36 1 0 -4.995488 -2.031739 2.119041 37 1 0 0.046952 3.539282 0.008945 38 1 0 -0.513663 2.471350 1.313913 39 1 0 -2.777760 0.323886 -1.988912 40 1 0 -0.966827 1.998965 -1.662852 41 1 0 -4.460694 1.776984 0.051272 42 1 0 -2.736031 3.138252 0.557212 43 1 0 -3.227246 -1.897786 -2.088675 44 1 0 -4.127170 -3.868321 -1.315844 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1915070 0.0790802 0.0655159 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3907.2294488466 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2613.74801500 A.U. after 15 cycles Convg = 0.8798D-08 -V/T = 2.0041 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.25569 -77.24102 -77.23445 -19.24983 -19.24829 Alpha occ. eigenvalues -- -19.21337 -19.21334 -19.21115 -19.20805 -19.19995 Alpha occ. eigenvalues -- -19.17835 -19.16860 -19.16422 -19.12698 -19.10796 Alpha occ. eigenvalues -- -19.07762 -19.07724 -19.05741 -14.43625 -14.39185 Alpha occ. eigenvalues -- -10.34247 -10.31266 -10.28707 -10.28167 -10.26907 Alpha occ. eigenvalues -- -10.26480 -10.26479 -10.26321 -10.19913 -6.71671 Alpha occ. eigenvalues -- -6.70314 -6.69494 -4.88107 -4.87952 -4.87561 Alpha occ. eigenvalues -- -4.86701 -4.86595 -4.86243 -4.85947 -4.85770 Alpha occ. eigenvalues -- -4.85388 -1.25781 -1.22045 -1.17601 -1.14989 Alpha occ. eigenvalues -- -1.13862 -1.12968 -1.12463 -1.11990 -1.07875 Alpha occ. eigenvalues -- -1.04816 -1.04226 -1.03051 -1.01392 -0.97314 Alpha occ. eigenvalues -- -0.96258 -0.95793 -0.94525 -0.83691 -0.81490 Alpha occ. eigenvalues -- -0.78744 -0.78255 -0.75982 -0.74454 -0.72925 Alpha occ. eigenvalues -- -0.69614 -0.68775 -0.67836 -0.67568 -0.66566 Alpha occ. eigenvalues -- -0.65017 -0.62849 -0.61544 -0.59726 -0.58712 Alpha occ. eigenvalues -- -0.56710 -0.55816 -0.55578 -0.53950 -0.53821 Alpha occ. eigenvalues -- -0.52652 -0.51995 -0.51843 -0.50015 -0.49659 Alpha occ. eigenvalues -- -0.49194 -0.48546 -0.48169 -0.47852 -0.47417 Alpha occ. eigenvalues -- -0.46998 -0.46507 -0.45422 -0.44388 -0.43939 Alpha occ. eigenvalues -- -0.43359 -0.43223 -0.42193 -0.41875 -0.41575 Alpha occ. eigenvalues -- -0.40766 -0.40277 -0.39311 -0.38848 -0.38462 Alpha occ. eigenvalues -- -0.37156 -0.36367 -0.36280 -0.35475 -0.34103 Alpha occ. eigenvalues -- -0.33072 -0.30397 -0.29319 -0.29117 -0.28588 Alpha occ. eigenvalues -- -0.28549 -0.27871 -0.27854 -0.27778 -0.27580 Alpha occ. eigenvalues -- -0.26574 -0.25699 -0.25646 -0.25149 Alpha virt. eigenvalues -- -0.05194 0.00015 0.02342 0.02969 0.05410 Alpha virt. eigenvalues -- 0.05642 0.06759 0.06908 0.07604 0.08043 Alpha virt. eigenvalues -- 0.09598 0.10111 0.11355 0.11552 0.12050 Alpha virt. eigenvalues -- 0.12332 0.13034 0.13883 0.14311 0.14860 Alpha virt. eigenvalues -- 0.15225 0.16435 0.16930 0.17347 0.18020 Alpha virt. eigenvalues -- 0.18430 0.18873 0.19127 0.20034 0.20971 Alpha virt. eigenvalues -- 0.21592 0.21655 0.22522 0.23449 0.24332 Alpha virt. eigenvalues -- 0.24803 0.25816 0.26143 0.26906 0.27140 Alpha virt. eigenvalues -- 0.27820 0.28441 0.28978 0.32683 0.32944 Alpha virt. eigenvalues -- 0.33310 0.34700 0.35374 0.36101 0.36345 Alpha virt. eigenvalues -- 0.37144 0.38835 0.40289 0.41056 0.42029 Alpha virt. eigenvalues -- 0.43201 0.43671 0.45158 0.45494 0.46438 Alpha virt. eigenvalues -- 0.48318 0.49789 0.50952 0.51496 0.53295 Alpha virt. eigenvalues -- 0.54310 0.55525 0.56282 0.56515 0.57397 Alpha virt. eigenvalues -- 0.58308 0.58778 0.59983 0.60316 0.61352 Alpha virt. eigenvalues -- 0.61830 0.62425 0.62993 0.63879 0.64744 Alpha virt. eigenvalues -- 0.64982 0.65971 0.66809 0.67493 0.68426 Alpha virt. eigenvalues -- 0.69853 0.70935 0.71743 0.73535 0.75595 Alpha virt. eigenvalues -- 0.76236 0.77517 0.77753 0.78112 0.78500 Alpha virt. eigenvalues -- 0.79180 0.79914 0.80699 0.81705 0.82744 Alpha virt. eigenvalues -- 0.82951 0.83271 0.83350 0.84397 0.84604 Alpha virt. eigenvalues -- 0.85409 0.85722 0.86995 0.87272 0.87427 Alpha virt. eigenvalues -- 0.87754 0.88688 0.89482 0.90502 0.91089 Alpha virt. eigenvalues -- 0.92789 0.93713 0.93982 0.94535 0.94766 Alpha virt. eigenvalues -- 0.95587 0.96044 0.96527 0.97088 0.97382 Alpha virt. eigenvalues -- 0.98226 0.99472 1.01056 1.01350 1.02308 Alpha virt. eigenvalues -- 1.02820 1.03108 1.03543 1.04008 1.04482 Alpha virt. eigenvalues -- 1.05162 1.06225 1.06758 1.07132 1.07806 Alpha virt. eigenvalues -- 1.08273 1.09260 1.09471 1.10318 1.12340 Alpha virt. eigenvalues -- 1.12576 1.13409 1.13593 1.15675 1.16455 Alpha virt. eigenvalues -- 1.16493 1.17320 1.17711 1.18109 1.19430 Alpha virt. eigenvalues -- 1.19657 1.21090 1.22940 1.24155 1.24754 Alpha virt. eigenvalues -- 1.25288 1.25595 1.26529 1.26961 1.27704 Alpha virt. eigenvalues -- 1.29345 1.29656 1.30273 1.31415 1.32287 Alpha virt. eigenvalues -- 1.32743 1.33504 1.34174 1.34458 1.35063 Alpha virt. eigenvalues -- 1.36222 1.36471 1.38727 1.39721 1.40270 Alpha virt. eigenvalues -- 1.40669 1.41619 1.42146 1.43059 1.43548 Alpha virt. eigenvalues -- 1.44576 1.45597 1.48035 1.48892 1.50482 Alpha virt. eigenvalues -- 1.52215 1.52789 1.55881 1.57015 1.58663 Alpha virt. eigenvalues -- 1.62078 1.62281 1.62450 1.64297 1.64570 Alpha virt. eigenvalues -- 1.65184 1.65658 1.66021 1.66793 1.69188 Alpha virt. eigenvalues -- 1.70595 1.72203 1.72715 1.74139 1.74702 Alpha virt. eigenvalues -- 1.75371 1.75809 1.76914 1.77337 1.78060 Alpha virt. eigenvalues -- 1.79207 1.79650 1.80195 1.81023 1.81660 Alpha virt. eigenvalues -- 1.81778 1.82823 1.83723 1.84131 1.85704 Alpha virt. eigenvalues -- 1.87027 1.87229 1.87477 1.88880 1.89269 Alpha virt. eigenvalues -- 1.89385 1.90032 1.90545 1.91176 1.91583 Alpha virt. eigenvalues -- 1.91895 1.93091 1.93889 1.97276 1.98202 Alpha virt. eigenvalues -- 1.98389 1.99664 2.00519 2.01513 2.02358 Alpha virt. eigenvalues -- 2.03179 2.04534 2.05631 2.07023 2.09062 Alpha virt. eigenvalues -- 2.09664 2.10165 2.11121 2.12615 2.14668 Alpha virt. eigenvalues -- 2.16626 2.17158 2.18143 2.19719 2.21154 Alpha virt. eigenvalues -- 2.22635 2.22919 2.24093 2.25306 2.25714 Alpha virt. eigenvalues -- 2.26538 2.26991 2.29149 2.29783 2.30333 Alpha virt. eigenvalues -- 2.31728 2.32811 2.33977 2.35389 2.36584 Alpha virt. eigenvalues -- 2.38616 2.40053 2.42984 2.45473 2.47259 Alpha virt. eigenvalues -- 2.48029 2.49016 2.50264 2.51410 2.53342 Alpha virt. eigenvalues -- 2.55003 2.56076 2.56902 2.59833 2.60341 Alpha virt. eigenvalues -- 2.62025 2.62938 2.64860 2.64909 2.67936 Alpha virt. eigenvalues -- 2.68941 2.70064 2.70954 2.72255 2.72709 Alpha virt. eigenvalues -- 2.74099 2.75719 2.78453 2.80349 2.81660 Alpha virt. eigenvalues -- 2.82421 2.83210 2.84141 2.87377 2.89536 Alpha virt. eigenvalues -- 2.90703 2.91493 2.91999 2.92220 2.96030 Alpha virt. eigenvalues -- 2.98104 3.00323 3.02370 3.02624 3.06999 Alpha virt. eigenvalues -- 3.09697 3.21045 3.31600 3.37583 3.41469 Alpha virt. eigenvalues -- 3.46537 3.60372 3.67573 3.67820 3.74384 Alpha virt. eigenvalues -- 3.80349 3.83565 3.88165 3.92182 3.95182 Alpha virt. eigenvalues -- 3.96530 3.98318 3.99373 4.05012 4.07506 Alpha virt. eigenvalues -- 4.12647 4.14844 4.18531 4.21608 4.25682 Alpha virt. eigenvalues -- 4.27978 4.34436 4.40807 4.46378 4.57029 Alpha virt. eigenvalues -- 4.66366 4.73437 4.79453 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 0.885784 2 P 0.868137 3 P 0.793304 4 O -0.312405 5 O -0.300385 6 O -0.374626 7 O -0.513217 8 O -0.518377 9 O -0.480675 10 O -0.505353 11 O -0.608636 12 O -0.612771 13 O -0.503050 14 O -0.540604 15 O -0.538933 16 O -0.581675 17 O -0.533957 18 O -0.537388 19 N -0.504905 20 N -0.609366 21 C -0.064816 22 C 0.253300 23 C 0.102274 24 C 0.071306 25 C 0.102244 26 C 0.779238 27 C 0.608673 28 C 0.104207 29 C -0.229082 30 H 0.457926 31 H 0.456335 32 H 0.463556 33 H 0.452365 34 H 0.393962 35 H 0.397455 36 H 0.351894 37 H 0.161088 38 H 0.179191 39 H 0.165158 40 H 0.155554 41 H 0.176581 42 H 0.151226 43 H 0.181809 44 H 0.157652 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.885784 2 P 0.868137 3 P 0.793304 4 O -0.312405 5 O -0.300385 6 O -0.374626 7 O -0.055291 8 O -0.062042 9 O -0.028310 10 O -0.041797 11 O -0.214674 12 O -0.215316 13 O -0.503050 14 O -0.540604 15 O -0.538933 16 O -0.581675 17 O -0.533957 18 O -0.537388 19 N -0.504905 20 N -0.257472 21 C 0.275464 22 C 0.418458 23 C 0.257828 24 C 0.247887 25 C 0.253469 26 C 0.779238 27 C 0.608673 28 C 0.286015 29 C -0.071430 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 15861.7740 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4536 Y= -1.3693 Z= -2.7071 Tot= 3.3640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.206189905 RMS 0.043824260 Step number 1 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00287 0.00999 0.01328 0.01341 Eigenvalues --- 0.01355 0.01985 0.02468 0.02533 0.02560 Eigenvalues --- 0.02604 0.02662 0.02664 0.02740 0.02803 Eigenvalues --- 0.02856 0.02986 0.03468 0.04184 0.04447 Eigenvalues --- 0.04904 0.04949 0.05027 0.05266 0.05266 Eigenvalues --- 0.05301 0.05311 0.05337 0.05397 0.05444 Eigenvalues --- 0.05478 0.05489 0.05529 0.05625 0.06029 Eigenvalues --- 0.06151 0.06393 0.07876 0.09053 0.10759 Eigenvalues --- 0.11771 0.12578 0.12642 0.13268 0.13533 Eigenvalues --- 0.14044 0.14726 0.15001 0.15150 0.15289 Eigenvalues --- 0.15864 0.15919 0.15947 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16998 0.19627 0.20134 Eigenvalues --- 0.22108 0.22377 0.22379 0.22574 0.22637 Eigenvalues --- 0.22691 0.22788 0.22822 0.23456 0.24583 Eigenvalues --- 0.24968 0.24993 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25758 0.26882 0.27727 0.27945 Eigenvalues --- 0.33629 0.33894 0.34231 0.34297 0.34303 Eigenvalues --- 0.34618 0.37795 0.38051 0.41350 0.41494 Eigenvalues --- 0.41651 0.48477 0.48509 0.48829 0.50914 Eigenvalues --- 0.51205 0.51392 0.54301 0.55773 0.58026 Eigenvalues --- 0.60957 0.61188 0.63380 0.76882 0.77090 Eigenvalues --- 0.77139 0.77198 0.91656 0.92756 0.93087 Eigenvalues --- 0.93941 0.94299 0.94788 0.95920 0.97524 Eigenvalues --- 0.98708 0.99104 0.99904 1.00044 1.00161 Eigenvalues --- 1.005291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=1.647D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.415D+00. Angle between NR and scaled steps= 47.39 degrees. Angle between quadratic step and forces= 7.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05751947 RMS(Int)= 0.00030795 Iteration 2 RMS(Cart)= 0.00084750 RMS(Int)= 0.00004751 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00004751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75388 0.17158 0.00000 0.07323 0.07323 2.82711 R2 2.74868 0.19775 0.00000 0.08398 0.08398 2.83265 R3 2.73347 0.16218 0.00000 0.06784 0.06784 2.80131 R4 2.72321 0.06674 0.00000 0.02762 0.02762 2.75084 R5 2.74018 0.20619 0.00000 0.08683 0.08683 2.82701 R6 2.75879 0.13619 0.00000 0.05840 0.05840 2.81719 R7 2.72861 0.17493 0.00000 0.07281 0.07281 2.80142 R8 2.72275 0.07175 0.00000 0.02968 0.02968 2.75243 R9 2.75242 0.18631 0.00000 0.07940 0.07940 2.83182 R10 2.72128 0.19029 0.00000 0.07861 0.07861 2.79989 R11 2.72700 0.16765 0.00000 0.06967 0.06967 2.79666 R12 2.72377 0.07448 0.00000 0.03085 0.03085 2.75462 R13 2.52537 0.07240 0.00000 0.03628 0.03628 2.56165 R14 1.66196 0.11743 0.00000 0.05370 0.05370 1.71566 R15 1.66163 0.11830 0.00000 0.05408 0.05408 1.71571 R16 1.66342 0.11610 0.00000 0.05315 0.05315 1.71657 R17 1.66224 0.11666 0.00000 0.05336 0.05336 1.71559 R18 2.69573 -0.00012 0.00000 -0.00007 -0.00007 2.69566 R19 1.85187 -0.00920 0.00000 -0.00477 -0.00477 1.84710 R20 2.69370 -0.00017 0.00000 -0.00009 -0.00009 2.69361 R21 1.85368 -0.01052 0.00000 -0.00546 -0.00546 1.84822 R22 2.71538 -0.00382 0.00000 -0.00221 -0.00221 2.71316 R23 2.70904 -0.00638 0.00000 -0.00357 -0.00357 2.70547 R24 2.31013 0.02447 0.00000 0.01038 0.01038 2.32050 R25 2.30802 0.03542 0.00000 0.01499 0.01499 2.32300 R26 2.69760 0.00804 0.00000 0.00439 0.00439 2.70199 R27 2.54216 0.04938 0.00000 0.02495 0.02494 2.56711 R28 2.54154 0.04682 0.00000 0.02307 0.02303 2.56457 R29 2.48437 0.07971 0.00000 0.03945 0.03948 2.52386 R30 2.47460 0.09237 0.00000 0.04540 0.04544 2.52003 R31 1.76891 0.08579 0.00000 0.04237 0.04237 1.81128 R32 2.92259 -0.01489 0.00000 -0.00878 -0.00878 2.91381 R33 2.06822 0.00374 0.00000 0.00213 0.00213 2.07035 R34 2.06832 0.00291 0.00000 0.00165 0.00165 2.06998 R35 2.93848 -0.00208 0.00000 -0.00117 -0.00116 2.93732 R36 2.07961 -0.00093 0.00000 -0.00053 -0.00053 2.07908 R37 2.92017 0.00083 0.00000 0.00047 0.00047 2.92064 R38 2.07509 0.00250 0.00000 0.00142 0.00142 2.07652 R39 2.92256 -0.00624 0.00000 -0.00356 -0.00356 2.91900 R40 2.06299 0.00087 0.00000 0.00049 0.00049 2.06348 R41 2.06942 0.00254 0.00000 0.00145 0.00145 2.07087 R42 2.57571 0.08201 0.00000 0.04238 0.04238 2.61810 R43 2.55026 0.01418 0.00000 0.00664 0.00661 2.55687 R44 1.88134 0.08095 0.00000 0.04260 0.04260 1.92395 R45 1.88101 0.07701 0.00000 0.04052 0.04052 1.92152 A1 1.90328 -0.01623 0.00000 -0.01065 -0.01081 1.89247 A2 1.97121 -0.03272 0.00000 -0.02058 -0.02068 1.95053 A3 1.92290 0.01058 0.00000 0.00680 0.00689 1.92979 A4 1.91624 0.00016 0.00000 -0.00038 -0.00063 1.91561 A5 1.86162 0.01218 0.00000 0.00816 0.00812 1.86974 A6 1.88542 0.02893 0.00000 0.01852 0.01852 1.90394 A7 1.93175 -0.02294 0.00000 -0.01477 -0.01495 1.91680 A8 1.91673 -0.00266 0.00000 -0.00227 -0.00254 1.91419 A9 1.86098 0.01064 0.00000 0.00714 0.00715 1.86814 A10 1.95397 -0.02701 0.00000 -0.01708 -0.01724 1.93674 A11 1.91049 0.01992 0.00000 0.01273 0.01282 1.92331 A12 1.88702 0.02527 0.00000 0.01632 0.01635 1.90336 A13 1.88266 -0.00751 0.00000 -0.00515 -0.00530 1.87736 A14 1.95107 -0.03224 0.00000 -0.02044 -0.02053 1.93054 A15 1.95660 -0.00203 0.00000 -0.00111 -0.00106 1.95553 A16 1.88587 -0.00776 0.00000 -0.00504 -0.00522 1.88065 A17 1.87684 0.02670 0.00000 0.01726 0.01723 1.89406 A18 1.90783 0.02433 0.00000 0.01542 0.01539 1.92321 A19 2.27735 0.04106 0.00000 0.02465 0.02465 2.30201 A20 2.25054 0.04260 0.00000 0.02558 0.02558 2.27612 A21 2.24522 0.00638 0.00000 0.00383 0.00383 2.24906 A22 2.10221 0.00468 0.00000 0.00297 0.00297 2.10519 A23 2.10333 0.00473 0.00000 0.00300 0.00300 2.10633 A24 2.09429 0.00453 0.00000 0.00288 0.00288 2.09717 A25 2.10496 -0.00018 0.00000 -0.00011 -0.00011 2.10485 A26 1.83340 0.00592 0.00000 0.00376 0.00376 1.83715 A27 1.83147 0.00678 0.00000 0.00430 0.00430 1.83577 A28 1.87742 -0.01289 0.00000 -0.00806 -0.00806 1.86936 A29 2.14520 -0.02072 0.00000 -0.01201 -0.01199 2.13321 A30 2.09259 -0.00304 0.00000 -0.00140 -0.00138 2.09121 A31 2.04438 0.02373 0.00000 0.01339 0.01335 2.05773 A32 2.12741 0.02055 0.00000 0.01384 0.01390 2.14131 A33 2.08282 -0.01407 0.00000 -0.00933 -0.00936 2.07346 A34 2.07293 -0.00648 0.00000 -0.00451 -0.00455 2.06838 A35 1.95822 -0.00627 0.00000 -0.00384 -0.00384 1.95438 A36 1.91352 0.00185 0.00000 0.00108 0.00107 1.91460 A37 1.92237 0.00334 0.00000 0.00215 0.00215 1.92452 A38 1.89441 -0.00063 0.00000 -0.00050 -0.00050 1.89391 A39 1.87944 0.00271 0.00000 0.00171 0.00171 1.88116 A40 1.89444 -0.00093 0.00000 -0.00056 -0.00056 1.89389 A41 1.91507 -0.00340 0.00000 -0.00208 -0.00207 1.91300 A42 1.82085 0.00836 0.00000 0.00520 0.00520 1.82605 A43 1.84379 0.00337 0.00000 0.00236 0.00235 1.84613 A44 2.09903 -0.00692 0.00000 -0.00438 -0.00439 2.09465 A45 1.93675 -0.00346 0.00000 -0.00248 -0.00248 1.93427 A46 1.82934 0.00401 0.00000 0.00267 0.00266 1.83200 A47 1.96794 -0.00990 0.00000 -0.00628 -0.00628 1.96166 A48 1.79074 0.00914 0.00000 0.00569 0.00569 1.79643 A49 1.90441 0.00073 0.00000 0.00053 0.00053 1.90494 A50 1.98303 -0.00050 0.00000 -0.00021 -0.00021 1.98282 A51 1.88881 0.00459 0.00000 0.00287 0.00287 1.89168 A52 1.92701 -0.00418 0.00000 -0.00268 -0.00268 1.92433 A53 1.97455 0.00071 0.00000 0.00029 0.00029 1.97484 A54 1.97692 -0.00368 0.00000 -0.00241 -0.00241 1.97451 A55 1.83254 0.00691 0.00000 0.00476 0.00476 1.83730 A56 1.81050 -0.00275 0.00000 -0.00173 -0.00173 1.80877 A57 1.97168 -0.00312 0.00000 -0.00207 -0.00207 1.96961 A58 1.90036 0.00159 0.00000 0.00093 0.00093 1.90129 A59 1.94246 0.00987 0.00000 0.00624 0.00623 1.94869 A60 2.00989 -0.00803 0.00000 -0.00524 -0.00523 2.00466 A61 1.86537 0.00368 0.00000 0.00261 0.00260 1.86797 A62 1.82891 -0.00504 0.00000 -0.00311 -0.00310 1.82581 A63 1.92177 -0.00180 0.00000 -0.00118 -0.00119 1.92059 A64 1.89499 0.00112 0.00000 0.00053 0.00053 1.89552 A65 2.18615 -0.01805 0.00000 -0.01108 -0.01109 2.17506 A66 1.98759 0.05107 0.00000 0.03043 0.03041 2.01800 A67 2.10918 -0.03299 0.00000 -0.01932 -0.01929 2.08989 A68 2.07254 0.01510 0.00000 0.00870 0.00868 2.08123 A69 2.11443 0.01766 0.00000 0.01024 0.01022 2.12465 A70 2.09619 -0.03276 0.00000 -0.01895 -0.01890 2.07729 A71 2.14157 0.00774 0.00000 0.00330 0.00324 2.14481 A72 2.12126 -0.01920 0.00000 -0.01138 -0.01135 2.10991 A73 2.02024 0.01147 0.00000 0.00809 0.00812 2.02836 A74 2.04394 0.01370 0.00000 0.00772 0.00770 2.05164 A75 2.12172 -0.00944 0.00000 -0.00550 -0.00549 2.11623 A76 2.11751 -0.00426 0.00000 -0.00222 -0.00221 2.11531 D1 2.98619 -0.01496 0.00000 -0.00986 -0.00972 2.97647 D2 0.85070 0.01866 0.00000 0.01222 0.01208 0.86277 D3 -1.25938 -0.00368 0.00000 -0.00235 -0.00234 -1.26172 D4 -0.99263 0.01910 0.00000 0.01220 0.01217 -0.98046 D5 1.17561 -0.03265 0.00000 -0.02096 -0.02096 1.15465 D6 -3.06887 0.00839 0.00000 0.00525 0.00528 -3.06359 D7 3.05600 -0.01855 0.00000 -0.01211 -0.01200 3.04399 D8 0.92777 0.02470 0.00000 0.01602 0.01600 0.94378 D9 -1.09594 -0.00605 0.00000 -0.00384 -0.00393 -1.09987 D10 -0.97729 0.02052 0.00000 0.01313 0.01307 -0.96422 D11 1.18891 -0.03157 0.00000 -0.02040 -0.02036 1.16855 D12 -3.05378 0.00285 0.00000 0.00169 0.00172 -3.05207 D13 2.89619 -0.01650 0.00000 -0.01087 -0.01070 2.88549 D14 0.75146 0.02272 0.00000 0.01488 0.01472 0.76618 D15 -1.34070 -0.00499 0.00000 -0.00317 -0.00317 -1.34388 D16 0.90248 0.02514 0.00000 0.01627 0.01624 0.91871 D17 3.05569 -0.02505 0.00000 -0.01623 -0.01614 3.03955 D18 -1.12164 -0.00027 0.00000 -0.00016 -0.00021 -1.12185 D19 -3.13944 -0.01933 0.00000 -0.01244 -0.01235 3.13139 D20 1.07285 0.01381 0.00000 0.00896 0.00889 1.08174 D21 -1.07640 0.00749 0.00000 0.00483 0.00480 -1.07160 D22 1.04250 0.02021 0.00000 0.01304 0.01302 1.05552 D23 -3.12859 -0.02714 0.00000 -0.01727 -0.01727 3.13732 D24 -1.07106 0.01172 0.00000 0.00748 0.00750 -1.06356 D25 -2.97286 -0.00673 0.00000 -0.00444 -0.00431 -2.97717 D26 1.24134 0.02637 0.00000 0.01709 0.01704 1.25839 D27 -0.79620 -0.01426 0.00000 -0.00900 -0.00907 -0.80526 D28 -3.02664 -0.00246 0.00000 -0.00167 -0.00167 -3.02831 D29 1.15028 0.00119 0.00000 0.00074 0.00074 1.15102 D30 -0.93324 -0.00088 0.00000 -0.00056 -0.00057 -0.93380 D31 1.18421 0.00358 0.00000 0.00241 0.00242 1.18663 D32 -3.04482 -0.00209 0.00000 -0.00133 -0.00132 -3.04614 D33 -0.97347 0.00225 0.00000 0.00153 0.00153 -0.97194 D34 -1.01393 -0.00466 0.00000 -0.00307 -0.00309 -1.01702 D35 -3.09194 0.00018 0.00000 0.00000 0.00001 -3.09194 D36 1.08494 0.00116 0.00000 0.00074 0.00075 1.08570 D37 -2.94372 0.00266 0.00000 0.00169 0.00169 -2.94203 D38 -0.67296 -0.00235 0.00000 -0.00150 -0.00151 -0.67447 D39 1.25065 0.00662 0.00000 0.00438 0.00438 1.25503 D40 2.87732 0.00186 0.00000 0.00124 0.00123 2.87855 D41 0.73732 0.00190 0.00000 0.00120 0.00121 0.73852 D42 -1.30660 0.00176 0.00000 0.00117 0.00117 -1.30543 D43 1.22570 0.00201 0.00000 0.00125 0.00125 1.22695 D44 -0.88448 -0.00124 0.00000 -0.00076 -0.00076 -0.88524 D45 -3.02648 0.00203 0.00000 0.00141 0.00141 -3.02507 D46 -1.86612 0.00202 0.00000 0.00129 0.00130 -1.86483 D47 2.30688 -0.00124 0.00000 -0.00071 -0.00071 2.30617 D48 0.16488 0.00204 0.00000 0.00146 0.00145 0.16634 D49 -0.06883 0.00356 0.00000 0.00244 0.00244 -0.06639 D50 3.09913 0.00093 0.00000 0.00059 0.00059 3.09972 D51 3.02428 0.00287 0.00000 0.00203 0.00202 3.02630 D52 -0.09095 0.00025 0.00000 0.00017 0.00017 -0.09078 D53 3.13316 0.00036 0.00000 0.00021 0.00021 3.13337 D54 0.00825 -0.00052 0.00000 -0.00037 -0.00037 0.00788 D55 0.03852 0.00157 0.00000 0.00094 0.00094 0.03946 D56 -3.08639 0.00069 0.00000 0.00036 0.00036 -3.08603 D57 -3.02726 -0.00219 0.00000 -0.00151 -0.00152 -3.02878 D58 0.09079 -0.00067 0.00000 -0.00036 -0.00035 0.09043 D59 0.10639 -0.00274 0.00000 -0.00190 -0.00191 0.10448 D60 -3.05875 -0.00123 0.00000 -0.00075 -0.00074 -3.05949 D61 3.10291 -0.00011 0.00000 -0.00006 -0.00005 3.10285 D62 -0.03303 -0.00076 0.00000 -0.00046 -0.00046 -0.03348 D63 -0.03079 0.00048 0.00000 0.00035 0.00036 -0.03043 D64 3.11646 -0.00017 0.00000 -0.00005 -0.00005 3.11642 D65 1.09301 -0.00032 0.00000 -0.00005 -0.00005 1.09295 D66 3.12122 0.00423 0.00000 0.00277 0.00277 3.12399 D67 -1.01519 0.00189 0.00000 0.00129 0.00129 -1.01390 D68 -3.07290 -0.00244 0.00000 -0.00150 -0.00150 -3.07439 D69 -1.04469 0.00211 0.00000 0.00133 0.00133 -1.04336 D70 1.10209 -0.00023 0.00000 -0.00015 -0.00015 1.10194 D71 -1.02521 -0.00240 0.00000 -0.00149 -0.00149 -1.02671 D72 1.00300 0.00215 0.00000 0.00133 0.00133 1.00433 D73 -3.13342 -0.00019 0.00000 -0.00014 -0.00014 -3.13356 D74 2.46693 -0.00113 0.00000 -0.00085 -0.00085 2.46609 D75 0.31777 0.00483 0.00000 0.00310 0.00310 0.32087 D76 -1.73715 0.00615 0.00000 0.00407 0.00407 -1.73308 D77 -1.66026 -0.00325 0.00000 -0.00217 -0.00217 -1.66243 D78 2.47376 0.00271 0.00000 0.00178 0.00178 2.47554 D79 0.41884 0.00403 0.00000 0.00275 0.00275 0.42158 D80 0.53281 -0.00951 0.00000 -0.00643 -0.00643 0.52638 D81 -1.61635 -0.00356 0.00000 -0.00248 -0.00248 -1.61883 D82 2.61191 -0.00223 0.00000 -0.00151 -0.00151 2.61040 D83 -2.67908 0.00341 0.00000 0.00237 0.00238 -2.67670 D84 -0.49591 -0.00390 0.00000 -0.00240 -0.00240 -0.49831 D85 1.53887 -0.00619 0.00000 -0.00403 -0.00402 1.53484 D86 1.47432 0.00973 0.00000 0.00639 0.00640 1.48072 D87 -2.62570 0.00242 0.00000 0.00162 0.00162 -2.62408 D88 -0.59092 0.00013 0.00000 -0.00001 -0.00000 -0.59092 D89 -0.65135 0.00723 0.00000 0.00480 0.00481 -0.64654 D90 1.53181 -0.00008 0.00000 0.00004 0.00003 1.53185 D91 -2.71659 -0.00236 0.00000 -0.00159 -0.00159 -2.71818 D92 0.10009 0.00527 0.00000 0.00350 0.00350 0.10359 D93 -2.03991 0.00138 0.00000 0.00108 0.00107 -2.03884 D94 2.19013 0.00555 0.00000 0.00380 0.00380 2.19393 D95 2.24770 0.00219 0.00000 0.00132 0.00132 2.24902 D96 0.10769 -0.00169 0.00000 -0.00110 -0.00110 0.10659 D97 -1.94545 0.00247 0.00000 0.00162 0.00163 -1.94383 D98 -1.93164 -0.00215 0.00000 -0.00158 -0.00157 -1.93321 D99 2.21154 -0.00604 0.00000 -0.00399 -0.00400 2.20755 D100 0.15840 -0.00188 0.00000 -0.00127 -0.00127 0.15713 D101 3.12806 -0.00068 0.00000 -0.00042 -0.00042 3.12764 D102 -0.01710 0.00001 0.00000 -0.00001 -0.00001 -0.01711 D103 -0.01933 -0.00004 0.00000 -0.00002 -0.00001 -0.01934 D104 3.11870 0.00065 0.00000 0.00040 0.00040 3.11909 D105 0.01529 0.00015 0.00000 0.00001 0.00001 0.01530 D106 -3.12275 -0.00053 0.00000 -0.00039 -0.00040 -3.12314 D107 3.14110 0.00071 0.00000 0.00039 0.00039 3.14149 D108 0.00306 0.00003 0.00000 -0.00002 -0.00002 0.00305 Item Value Threshold Converged? Maximum Force 0.206190 0.002500 NO RMS Force 0.043824 0.001667 NO Maximum Displacement 0.217681 0.010000 NO RMS Displacement 0.057733 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.732244 0.000000 3 P 2.721203 4.582975 0.000000 4 O 1.496042 1.495990 3.190162 0.000000 5 O 1.498976 3.898844 1.498536 2.429615 0.000000 6 O 3.229534 1.490791 5.004337 2.444002 4.465039 7 O 1.482388 3.226523 3.285003 2.465707 2.438568 8 O 3.307005 1.482446 5.602887 2.434950 4.611840 9 O 3.877309 5.920706 1.481636 4.469024 2.404364 10 O 3.268583 4.214350 1.479930 3.021519 2.448922 11 O 8.298618 7.318980 9.701329 8.130955 9.412232 12 O 7.505109 5.741273 8.971836 6.873326 8.689600 13 O 4.831379 4.287239 6.604523 4.858660 6.047222 14 O 1.455680 3.348569 3.847991 2.426390 2.377225 15 O 3.847752 1.456522 5.060800 2.374069 4.692986 16 O 3.279675 5.045368 1.457682 3.856775 2.451553 17 O 6.824941 6.505451 9.024554 7.119077 8.141563 18 O 8.563406 9.498957 10.154478 9.488266 9.396382 19 N 6.422869 6.489380 8.069123 6.840458 7.496530 20 N 7.463522 7.856887 9.380537 8.122388 8.552130 21 C 4.468850 2.568259 6.327688 3.752832 5.773379 22 C 6.115786 5.700967 7.685501 6.238974 7.233191 23 C 5.151601 3.862111 6.789523 4.751282 6.367421 24 C 7.174303 6.207026 8.847128 7.040875 8.389278 25 C 6.611087 5.136728 8.334951 6.184213 7.879678 26 C 6.784501 6.829754 8.742911 7.246969 7.966143 27 C 7.742259 8.483737 9.365361 8.556327 8.649318 28 C 6.724628 7.223385 8.026020 7.334086 7.584715 29 C 7.379811 8.190927 8.681097 8.179145 8.161745 30 H 2.095864 4.121767 3.521816 3.308867 2.704985 31 H 3.526852 2.096574 5.742616 2.694210 4.685850 32 H 4.100451 4.813949 2.093372 3.770305 3.292315 33 H 4.164620 6.471865 2.091104 4.999234 2.695428 34 H 8.748554 8.002873 10.153525 8.725713 9.838215 35 H 7.257512 5.223112 8.723240 6.456426 8.441786 36 H 7.955202 8.299944 10.017838 8.610769 9.090146 37 H 5.216055 2.917583 6.860253 4.251562 6.435164 38 H 4.678484 2.848754 6.873481 4.076950 6.104140 39 H 6.294685 5.971634 7.491029 6.400046 7.251574 40 H 5.297235 4.110256 6.504687 4.848995 6.327918 41 H 7.699870 6.741204 9.581457 7.620875 8.989498 42 H 6.782150 5.147062 8.763675 6.317184 8.151900 43 H 6.711448 7.249657 7.691991 7.284918 7.438296 44 H 7.807891 8.839327 8.844730 8.695721 8.430610 6 7 8 9 10 6 O 0.000000 7 O 3.008662 0.000000 8 O 2.449840 3.894720 0.000000 9 O 6.455130 4.524788 6.816857 0.000000 10 O 4.795194 4.013650 5.380717 2.392205 0.000000 11 O 5.855536 7.143524 7.767577 11.103432 9.803257 12 O 4.441581 6.742975 6.199445 10.449409 8.706198 13 O 2.921369 3.709526 4.716230 7.996546 6.876957 14 O 4.018901 2.393284 3.265423 4.691229 4.467192 15 O 2.417287 4.475226 2.393523 6.332893 4.262316 16 O 5.035936 3.167683 6.191091 2.385843 2.409205 17 O 5.450992 5.773017 6.275297 10.282860 9.514739 18 O 8.532909 7.284465 9.479450 11.037094 11.144804 19 N 5.210957 5.072817 6.761873 9.310642 8.639114 20 N 6.818819 6.226232 7.760814 10.473213 10.147591 21 C 1.355566 4.052152 3.028503 7.786733 6.112552 22 C 4.291184 4.855915 6.130574 9.037110 8.026210 23 C 2.404075 4.303297 4.429576 8.252821 6.749752 24 C 4.788559 6.070681 6.514396 10.257930 8.998157 25 C 3.776885 5.752728 5.454160 9.797244 8.267545 26 C 5.693392 5.554773 6.807527 9.951981 9.354024 27 C 7.436524 6.413179 8.539923 10.355808 10.258162 28 C 5.981039 5.273842 7.636383 9.153143 8.746267 29 C 7.058744 5.950462 8.487114 9.676062 9.561274 30 H 3.840199 0.907886 4.687083 4.578861 4.506722 31 H 3.294929 4.379541 0.907913 6.824770 5.493326 32 H 5.273614 4.688540 6.074034 2.766659 0.907853 33 H 6.942378 4.683791 7.279090 0.908370 3.244375 34 H 6.540797 7.505510 8.408112 11.513281 10.375084 35 H 4.067738 6.674919 5.676708 10.203466 8.324377 36 H 7.348328 6.815152 8.040448 11.089139 10.787597 37 H 2.009736 4.960426 3.419805 8.319209 6.419506 38 H 2.016463 4.331428 2.738387 8.286974 6.756970 39 H 4.521771 4.989326 6.633620 8.827722 7.800318 40 H 2.649876 4.425385 4.980884 7.967212 6.381179 41 H 5.413957 6.626613 6.824185 10.974305 9.787268 42 H 3.966437 6.056639 5.167326 10.216321 8.688491 43 H 5.974529 5.236951 7.850659 8.807095 8.380772 44 H 7.735103 6.368177 9.220904 9.736196 9.804629 11 12 13 14 15 11 O 0.000000 12 O 2.707676 0.000000 13 O 3.554315 3.567579 0.000000 14 O 8.947257 8.204502 5.398068 0.000000 15 O 7.948589 5.996272 5.325473 4.552840 0.000000 16 O 8.926026 8.506975 6.082526 4.540472 5.617301 17 O 4.226527 5.127914 3.068518 6.787160 7.685656 18 O 6.911320 8.769140 6.029784 8.467060 10.848287 19 N 3.400228 4.904202 2.341696 6.792354 7.627025 20 N 5.215651 6.788026 4.231820 7.405706 9.151038 21 C 4.886080 3.262674 2.471697 5.071280 3.228463 22 C 2.488831 3.564767 1.435745 6.683514 6.666879 23 C 3.457207 2.458880 1.431671 5.857271 4.574074 24 C 1.426483 2.503778 2.367353 7.697003 6.980100 25 C 2.480332 1.425398 2.329897 7.176531 5.723136 26 C 4.111908 5.473098 3.008394 6.871668 8.049760 27 C 5.763165 7.565476 4.841146 7.771283 9.792313 28 C 4.173603 5.924470 3.290641 7.173700 8.375024 29 C 5.321654 7.194953 4.455477 7.654611 9.430540 30 H 7.363986 7.274621 4.010274 2.718071 5.381728 31 H 8.667845 7.070533 5.585180 3.245936 2.726622 32 H 10.008357 8.895480 7.299568 5.351920 4.682553 33 H 11.371842 10.902923 8.234230 4.817479 7.024183 34 H 0.977443 3.670355 3.974615 9.340681 8.733458 35 H 3.672582 0.978037 3.885945 7.958806 5.301547 36 H 5.834231 7.308055 4.896794 7.739551 9.610546 37 H 5.151795 3.002566 3.392047 5.872740 3.065114 38 H 5.157567 3.674603 2.697471 4.965042 3.672341 39 H 2.489156 3.686640 2.032414 7.061932 6.821109 40 H 3.551330 2.578653 2.070996 6.230621 4.624754 41 H 2.011874 3.150838 2.978938 8.040647 7.582636 42 H 3.227241 2.036526 2.815577 7.150323 5.758783 43 H 4.208643 5.922766 3.472370 7.347136 8.310074 44 H 6.040312 7.981022 5.250072 8.134448 10.065825 16 17 18 19 20 16 O 0.000000 17 O 8.596088 0.000000 18 O 9.420768 4.377895 0.000000 19 N 7.317673 2.291024 3.960836 0.000000 20 N 8.765875 2.170266 2.211616 2.330079 0.000000 21 C 6.239823 4.755279 8.329232 4.768338 6.408287 22 C 6.963441 2.826534 5.390629 1.429833 3.654912 23 C 6.367872 4.038998 7.401118 3.572047 5.516653 24 C 8.211882 3.044068 6.317093 2.585326 4.385870 25 C 7.886476 3.772293 7.513387 3.693968 5.481182 26 C 8.149355 1.227957 3.445951 1.358455 1.335568 27 C 8.612260 3.412704 1.229281 2.732264 1.333544 28 C 7.101907 3.479910 3.479125 1.357112 2.658488 29 C 7.768656 3.950042 2.285196 2.380468 2.343142 30 H 3.225405 5.790615 6.735893 4.957097 5.922209 31 H 6.516010 6.998802 10.089138 7.567988 8.434849 32 H 2.641921 10.065997 11.670125 9.055883 10.689051 33 H 2.690296 10.349730 10.758441 9.352171 10.364878 34 H 9.310536 4.132088 6.302997 3.188167 4.772551 35 H 8.393573 5.633951 9.429393 5.555627 7.407603 36 H 9.495229 2.345809 2.402845 3.190375 0.958486 37 H 6.825551 5.597655 9.319732 5.642145 7.352067 38 H 6.892989 4.248095 8.076289 4.772898 6.067598 39 H 6.613222 3.895652 5.866425 2.091271 4.417695 40 H 5.946209 4.926158 7.886147 4.007985 6.165201 41 H 9.012149 2.458169 6.015470 2.743630 3.975536 42 H 8.463478 3.543877 7.674356 4.120467 5.524868 43 H 6.638769 4.340241 4.294748 2.072910 3.676093 44 H 7.838300 4.965270 2.565634 3.299129 3.270373 21 22 23 24 25 21 C 0.000000 22 C 3.695143 0.000000 23 C 1.541920 2.306578 0.000000 24 C 3.796993 1.554363 2.445224 0.000000 25 C 2.583582 2.435989 1.545535 1.544667 0.000000 26 C 5.167892 2.441573 4.220884 3.125488 4.150275 27 C 7.184839 4.161887 6.198022 5.129708 6.317555 28 C 5.758116 2.411620 4.535980 3.692028 4.837657 29 C 6.903310 3.674829 5.782010 4.854900 6.054191 30 H 4.776520 4.976667 4.830308 6.323426 6.214409 31 H 3.927289 7.000826 5.337258 7.401933 6.344665 32 H 6.533604 8.373352 7.084964 9.312175 8.577986 33 H 8.249784 9.214750 8.634075 10.514227 10.167121 34 H 5.633632 2.681027 4.175424 1.929834 3.289446 35 H 2.894513 4.201719 2.568815 3.306189 1.928343 36 H 6.890719 4.418550 6.122682 4.963378 5.987888 37 H 1.095583 4.441646 2.156523 4.251441 2.810257 38 H 1.095384 3.903217 2.146865 3.906290 2.781198 39 H 4.075442 1.100201 2.596495 2.123616 2.896186 40 H 2.157264 2.667744 1.098845 2.922156 2.184511 41 H 4.354578 2.219592 3.221701 1.091947 2.161721 42 H 2.661701 3.100771 2.179549 2.160328 1.095855 43 H 5.848913 2.616615 4.565094 3.937567 4.995901 44 H 7.685098 4.482468 6.552253 5.705634 6.904208 26 27 28 29 30 26 C 0.000000 27 C 2.342186 0.000000 28 C 2.326464 2.341839 0.000000 29 C 2.728615 1.385436 1.353037 0.000000 30 H 5.421790 5.952961 4.963158 5.472939 0.000000 31 H 7.551020 9.206531 8.413682 9.201179 5.134349 32 H 9.864041 10.758209 9.114008 9.973908 5.159371 33 H 9.954672 10.162510 9.101117 9.503040 4.564420 34 H 3.844527 5.218080 3.802029 4.804085 7.615750 35 H 6.075097 8.225157 6.598928 7.874768 7.303850 36 H 1.983903 1.979192 3.616633 3.206909 6.524877 37 H 6.072224 8.155851 6.646607 7.846502 5.735374 38 H 4.876360 6.988418 5.891927 6.920869 5.001263 39 H 3.347302 4.655125 2.506919 3.858258 5.092398 40 H 4.909080 6.670053 4.725253 6.039156 4.951458 41 H 2.798678 4.906378 3.963920 4.920112 6.836864 42 H 4.230144 6.534814 5.394667 6.494349 6.545660 43 H 3.259868 3.249327 1.018108 2.020975 4.937192 44 H 3.745021 2.101205 2.071227 1.016827 5.798100 31 32 33 34 35 31 H 0.000000 32 H 6.227343 0.000000 33 H 7.285954 3.631655 0.000000 34 H 9.299613 10.597895 11.713390 0.000000 35 H 6.512125 8.512392 10.717707 4.631934 0.000000 36 H 8.663170 11.372982 10.966128 5.391093 7.896947 37 H 4.245507 6.747511 8.866811 6.005550 2.343022 38 H 3.602541 7.275004 8.694968 5.829860 3.352067 39 H 7.511763 8.040879 9.023092 2.702935 4.347152 40 H 5.870415 6.588698 8.389926 4.306517 2.688313 41 H 7.674455 10.164071 11.192282 2.182921 3.904195 42 H 6.011342 9.075713 10.583209 3.930139 2.253043 43 H 8.643311 8.661078 8.777815 3.906169 6.590376 44 H 9.916161 10.175489 9.498237 5.488582 8.667110 36 37 38 39 40 36 H 0.000000 37 H 7.820340 0.000000 38 H 6.414202 1.778262 0.000000 39 H 5.265252 4.713696 4.534920 0.000000 40 H 6.867170 2.487764 3.048346 2.480046 0.000000 41 H 4.381552 4.832865 4.193973 3.017540 3.892969 42 H 5.870417 2.859853 2.437861 3.795212 3.058552 43 H 4.634260 6.675078 6.163868 2.264326 4.512437 44 H 4.060352 8.623883 7.777689 4.476153 6.690003 41 42 43 44 41 H 0.000000 42 H 2.254519 0.000000 43 H 4.438265 5.717151 0.000000 44 H 5.846835 7.415967 2.329924 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.716926 -0.747616 0.883257 2 15 0 2.152112 1.925054 0.937827 3 15 0 4.436866 -1.491312 -1.089981 4 8 0 2.998327 0.711915 0.713773 5 8 0 3.855725 -1.521718 0.290947 6 8 0 0.890021 1.813240 0.152282 7 8 0 1.447698 -1.142343 0.226962 8 8 0 1.865048 2.073089 2.384661 9 8 0 5.562399 -2.454301 -1.122743 10 8 0 4.981622 -0.149876 -1.396544 11 8 0 -4.557594 2.032406 -1.983779 12 8 0 -2.715882 3.917703 -1.363085 13 8 0 -1.756627 0.655626 -0.283128 14 8 0 2.650834 -1.095120 2.295304 15 8 0 2.925265 3.073947 0.486458 16 8 0 3.463309 -1.882319 -2.101978 17 8 0 -4.018639 0.005901 1.685872 18 8 0 -5.130527 -4.173220 1.004247 19 7 0 -3.574760 -0.814993 -0.406470 20 7 0 -4.623689 -2.037801 1.276906 21 6 0 -0.250634 2.536507 0.267831 22 6 0 -3.012495 0.392149 -0.927131 23 6 0 -1.374589 1.989735 -0.635099 24 6 0 -3.799132 1.728033 -0.814614 25 6 0 -2.701641 2.772686 -0.514267 26 6 0 -4.065833 -0.899168 0.857318 27 6 0 -4.635584 -3.148607 0.539134 28 6 0 -3.576222 -1.940604 -1.164594 29 6 0 -4.082930 -3.117843 -0.730929 30 1 0 1.197900 -2.014411 0.190120 31 1 0 2.538929 2.072951 2.993094 32 1 0 5.250837 0.058283 -2.238204 33 1 0 5.415042 -3.334454 -0.953179 34 1 0 -5.264652 1.358225 -2.014510 35 1 0 -1.947002 4.453525 -1.083309 36 1 0 -5.026682 -2.061644 2.146229 37 1 0 -0.056995 3.578413 -0.010087 38 1 0 -0.611293 2.513660 1.301886 39 1 0 -2.783206 0.286772 -1.998001 40 1 0 -1.019853 2.000515 -1.675054 41 1 0 -4.521235 1.727213 0.004480 42 1 0 -2.833160 3.132662 0.512387 43 1 0 -3.175200 -1.941013 -2.100396 44 1 0 -4.056336 -3.949799 -1.314949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1867888 0.0774318 0.0642388 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3853.2600448845 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2613.91157193 A.U. after 13 cycles Convg = 0.6773D-08 -V/T = 2.0051 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.133182427 RMS 0.029050455 Step number 2 out of a maximum of 239 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 --- 0.00230 0.00287 0.00998 0.01328 0.01341 Eigenvalues --- 0.01355 0.01990 0.02467 0.02533 0.02563 Eigenvalues --- 0.02608 0.02662 0.02664 0.02740 0.02804 Eigenvalues --- 0.02856 0.02985 0.03489 0.04189 0.04473 Eigenvalues --- 0.04923 0.04963 0.05049 0.05266 0.05284 Eigenvalues --- 0.05301 0.05311 0.05337 0.05397 0.05444 Eigenvalues --- 0.05478 0.05489 0.05529 0.05644 0.06030 Eigenvalues --- 0.06126 0.06365 0.07874 0.09024 0.10723 Eigenvalues --- 0.11748 0.12898 0.12926 0.13530 0.13533 Eigenvalues --- 0.14030 0.14768 0.14957 0.15069 0.15321 Eigenvalues --- 0.15700 0.15732 0.15804 0.15955 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.17022 0.19595 0.20118 Eigenvalues --- 0.22097 0.22331 0.22372 0.22505 0.22535 Eigenvalues --- 0.22614 0.22668 0.22712 0.23473 0.24586 Eigenvalues --- 0.24962 0.24974 0.24998 0.25000 0.25000 Eigenvalues --- 0.25434 0.25740 0.26890 0.27726 0.27939 Eigenvalues --- 0.33629 0.33894 0.34231 0.34297 0.34304 Eigenvalues --- 0.34619 0.37783 0.38047 0.41344 0.41493 Eigenvalues --- 0.41649 0.48493 0.48792 0.49155 0.50976 Eigenvalues --- 0.51204 0.51390 0.54390 0.55793 0.57906 Eigenvalues --- 0.61027 0.62028 0.63400 0.76939 0.77112 Eigenvalues --- 0.77174 0.80039 0.81538 0.91917 0.92894 Eigenvalues --- 0.93567 0.94487 0.95000 0.95897 0.96855 Eigenvalues --- 0.98109 0.98946 0.99948 1.00098 1.00212 Eigenvalues --- 1.009491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.99050 -1.99050 Cosine: 0.999 > 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 0.287 Iteration 1 RMS(Cart)= 0.11162315 RMS(Int)= 0.00260687 Iteration 2 RMS(Cart)= 0.00662230 RMS(Int)= 0.00046152 Iteration 3 RMS(Cart)= 0.00001736 RMS(Int)= 0.00046145 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00046145 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.82711 0.11234 0.04182 -0.00099 0.04084 2.86795 R2 2.83265 0.12695 0.04796 -0.00342 0.04454 2.87719 R3 2.80131 0.10719 0.03874 0.00002 0.03876 2.84007 R4 2.75084 0.03809 0.01578 -0.00515 0.01062 2.76146 R5 2.82701 0.13318 0.04959 -0.00276 0.04683 2.87385 R6 2.81719 0.09120 0.03335 0.00111 0.03446 2.85165 R7 2.80142 0.11515 0.04158 -0.00039 0.04120 2.84262 R8 2.75243 0.04077 0.01695 -0.00568 0.01127 2.76370 R9 2.83182 0.12171 0.04535 -0.00131 0.04404 2.87586 R10 2.79989 0.12224 0.04490 -0.00299 0.04191 2.84180 R11 2.79666 0.10973 0.03979 -0.00091 0.03888 2.83554 R12 2.75462 0.04342 0.01762 -0.00498 0.01264 2.76726 R13 2.56165 0.05323 0.02072 0.00782 0.02853 2.59018 R14 1.71566 0.07137 0.03067 -0.00701 0.02365 1.73931 R15 1.71571 0.07192 0.03089 -0.00704 0.02385 1.73955 R16 1.71657 0.07079 0.03036 -0.00671 0.02365 1.74022 R17 1.71559 0.07096 0.03048 -0.00691 0.02357 1.73916 R18 2.69566 -0.00065 -0.00004 -0.00118 -0.00121 2.69445 R19 1.84710 -0.00698 -0.00272 -0.00148 -0.00421 1.84289 R20 2.69361 -0.00096 -0.00005 -0.00174 -0.00179 2.69182 R21 1.84822 -0.00796 -0.00312 -0.00166 -0.00478 1.84345 R22 2.71316 -0.00320 -0.00126 -0.00340 -0.00468 2.70849 R23 2.70547 -0.00528 -0.00204 -0.00348 -0.00552 2.69995 R24 2.32050 0.00756 0.00593 -0.00784 -0.00191 2.31859 R25 2.32300 0.01405 0.00856 -0.00847 0.00009 2.32309 R26 2.70199 0.00705 0.00251 0.00358 0.00609 2.70808 R27 2.56711 0.03573 0.01425 0.00471 0.01896 2.58607 R28 2.56457 0.03118 0.01315 0.00042 0.01351 2.57808 R29 2.52386 0.05233 0.02255 -0.00065 0.02196 2.54582 R30 2.52003 0.06311 0.02595 0.00248 0.02849 2.54852 R31 1.81128 0.05630 0.02420 -0.00070 0.02349 1.83477 R32 2.91381 -0.01330 -0.00502 -0.01050 -0.01552 2.89829 R33 2.07035 0.00259 0.00122 0.00028 0.00149 2.07184 R34 2.06998 0.00183 0.00094 -0.00024 0.00070 2.07068 R35 2.93732 -0.00170 -0.00066 0.00013 -0.00050 2.93682 R36 2.07908 -0.00068 -0.00030 -0.00018 -0.00048 2.07860 R37 2.92064 0.00072 0.00027 0.00070 0.00093 2.92157 R38 2.07652 0.00210 0.00081 0.00113 0.00194 2.07846 R39 2.91900 -0.00466 -0.00203 0.00140 -0.00062 2.91838 R40 2.06348 0.00048 0.00028 -0.00023 0.00005 2.06353 R41 2.07087 0.00211 0.00083 0.00105 0.00188 2.07274 R42 2.61810 0.05770 0.02421 0.00544 0.02964 2.64774 R43 2.55687 0.00657 0.00378 -0.00432 -0.00061 2.55626 R44 1.92395 0.05651 0.02433 0.00507 0.02940 1.95335 R45 1.92152 0.05395 0.02314 0.00518 0.02832 1.94984 A1 1.89247 -0.01536 -0.00617 -0.03017 -0.03810 1.85437 A2 1.95053 -0.02874 -0.01181 -0.03690 -0.05016 1.90037 A3 1.92979 0.01141 0.00394 0.02650 0.03106 1.96085 A4 1.91561 -0.00235 -0.00036 -0.01874 -0.02131 1.89430 A5 1.86974 0.01072 0.00464 0.02170 0.02644 1.89618 A6 1.90394 0.02561 0.01058 0.03928 0.05011 1.95405 A7 1.91680 -0.02051 -0.00854 -0.03247 -0.04287 1.87393 A8 1.91419 -0.00504 -0.00145 -0.02355 -0.02725 1.88694 A9 1.86814 0.00941 0.00408 0.01922 0.02369 1.89183 A10 1.93674 -0.02391 -0.00984 -0.03213 -0.04383 1.89291 A11 1.92331 0.01900 0.00732 0.03452 0.04237 1.96568 A12 1.90336 0.02253 0.00934 0.03655 0.04618 1.94955 A13 1.87736 -0.00886 -0.00303 -0.02505 -0.02961 1.84776 A14 1.93054 -0.02797 -0.01173 -0.03634 -0.04923 1.88130 A15 1.95553 0.00046 -0.00061 0.01331 0.01320 1.96873 A16 1.88065 -0.00889 -0.00298 -0.02163 -0.02638 1.85428 A17 1.89406 0.02331 0.00984 0.03496 0.04478 1.93884 A18 1.92321 0.02182 0.00879 0.03329 0.04218 1.96540 A19 2.30201 0.02631 0.01408 -0.00324 0.01084 2.31284 A20 2.27612 0.02663 0.01461 -0.00566 0.00895 2.28507 A21 2.24906 0.00034 0.00219 -0.01336 -0.01117 2.23788 A22 2.10519 -0.00129 0.00170 -0.02360 -0.02190 2.08328 A23 2.10633 -0.00128 0.00171 -0.02374 -0.02202 2.08431 A24 2.09717 -0.00172 0.00164 -0.02535 -0.02371 2.07346 A25 2.10485 -0.00526 -0.00006 -0.02756 -0.02762 2.07723 A26 1.83715 0.00515 0.00214 0.00655 0.00870 1.84585 A27 1.83577 0.00612 0.00246 0.00866 0.01112 1.84689 A28 1.86936 -0.01086 -0.00460 -0.00698 -0.01166 1.85770 A29 2.13321 -0.01593 -0.00685 -0.00760 -0.01443 2.11878 A30 2.09121 -0.00173 -0.00079 0.00084 0.00006 2.09128 A31 2.05773 0.01764 0.00762 0.00641 0.01398 2.07171 A32 2.14131 0.01877 0.00794 0.01889 0.02696 2.16827 A33 2.07346 -0.01265 -0.00535 -0.01347 -0.01889 2.05457 A34 2.06838 -0.00611 -0.00260 -0.00544 -0.00811 2.06027 A35 1.95438 -0.00662 -0.00219 -0.01082 -0.01303 1.94135 A36 1.91460 0.00136 0.00061 -0.00682 -0.00627 1.90833 A37 1.92452 0.00264 0.00123 0.00243 0.00371 1.92823 A38 1.89391 0.00018 -0.00029 0.00066 0.00028 1.89419 A39 1.88116 0.00342 0.00098 0.01169 0.01267 1.89383 A40 1.89389 -0.00087 -0.00032 0.00352 0.00317 1.89705 A41 1.91300 -0.00262 -0.00118 -0.00160 -0.00263 1.91037 A42 1.82605 0.00709 0.00297 0.01345 0.01641 1.84246 A43 1.84613 0.00324 0.00134 0.02204 0.02317 1.86930 A44 2.09465 -0.00603 -0.00250 -0.01069 -0.01331 2.08133 A45 1.93427 -0.00359 -0.00142 -0.02175 -0.02322 1.91105 A46 1.83200 0.00362 0.00152 0.00478 0.00582 1.83783 A47 1.96166 -0.00845 -0.00358 -0.01376 -0.01730 1.94436 A48 1.79643 0.00780 0.00325 0.00931 0.01251 1.80894 A49 1.90494 0.00072 0.00030 0.00849 0.00885 1.91379 A50 1.98282 -0.00047 -0.00012 -0.00120 -0.00131 1.98152 A51 1.89168 0.00411 0.00164 0.00571 0.00735 1.89903 A52 1.92433 -0.00381 -0.00153 -0.00842 -0.00994 1.91439 A53 1.97484 0.00029 0.00016 -0.01025 -0.01033 1.96450 A54 1.97451 -0.00334 -0.00138 -0.01321 -0.01470 1.95982 A55 1.83730 0.00668 0.00272 0.03290 0.03572 1.87302 A56 1.80877 -0.00238 -0.00099 -0.00416 -0.00528 1.80349 A57 1.96961 -0.00292 -0.00118 -0.00829 -0.00942 1.96019 A58 1.90129 0.00133 0.00053 0.00155 0.00202 1.90331 A59 1.94869 0.00861 0.00356 0.00832 0.01175 1.96044 A60 2.00466 -0.00724 -0.00299 -0.01950 -0.02243 1.98223 A61 1.86797 0.00364 0.00149 0.02116 0.02257 1.89054 A62 1.82581 -0.00437 -0.00177 -0.00329 -0.00504 1.82077 A63 1.92059 -0.00166 -0.00068 -0.00296 -0.00385 1.91674 A64 1.89552 0.00079 0.00030 -0.00461 -0.00427 1.89125 A65 2.17506 -0.01232 -0.00633 -0.00078 -0.00723 2.16784 A66 2.01800 0.03847 0.01737 0.01607 0.03333 2.05133 A67 2.08989 -0.02612 -0.01102 -0.01485 -0.02586 2.06402 A68 2.08123 0.01065 0.00496 0.00264 0.00756 2.08879 A69 2.12465 0.01541 0.00584 0.01314 0.01894 2.14359 A70 2.07729 -0.02605 -0.01080 -0.01576 -0.02649 2.05080 A71 2.14481 0.00460 0.00185 -0.00207 -0.00032 2.14449 A72 2.10991 -0.01650 -0.00648 -0.02044 -0.02687 2.08304 A73 2.02836 0.01190 0.00464 0.02256 0.02725 2.05560 A74 2.05164 0.01115 0.00440 0.00743 0.01177 2.06342 A75 2.11623 -0.00830 -0.00314 -0.00913 -0.01224 2.10400 A76 2.11531 -0.00284 -0.00126 0.00170 0.00046 2.11577 D1 2.97647 -0.01420 -0.00555 -0.03544 -0.03965 2.93682 D2 0.86277 0.01708 0.00690 0.03132 0.03689 0.89967 D3 -1.26172 -0.00387 -0.00134 -0.01205 -0.01340 -1.27512 D4 -0.98046 0.01746 0.00695 0.02396 0.03019 -0.95027 D5 1.15465 -0.02914 -0.01197 -0.05231 -0.06371 1.09094 D6 -3.06359 0.00630 0.00302 -0.00317 -0.00001 -3.06360 D7 3.04399 -0.01763 -0.00686 -0.03845 -0.04424 2.99975 D8 0.94378 0.02193 0.00914 0.03607 0.04449 0.98826 D9 -1.09987 -0.00453 -0.00224 -0.00219 -0.00478 -1.10465 D10 -0.96422 0.01844 0.00746 0.02355 0.03007 -0.93415 D11 1.16855 -0.02795 -0.01163 -0.05290 -0.06367 1.10488 D12 -3.05207 0.00152 0.00098 -0.01111 -0.01004 -3.06211 D13 2.88549 -0.01532 -0.00611 -0.03511 -0.03981 2.84568 D14 0.76618 0.02044 0.00840 0.03730 0.04440 0.81057 D15 -1.34388 -0.00481 -0.00181 -0.01051 -0.01242 -1.35630 D16 0.91871 0.02195 0.00927 0.03481 0.04320 0.96191 D17 3.03955 -0.02281 -0.00922 -0.04271 -0.05093 2.98862 D18 -1.12185 0.00050 -0.00012 0.00398 0.00374 -1.11811 D19 3.13139 -0.01787 -0.00706 -0.03364 -0.03974 3.09165 D20 1.08174 0.01347 0.00508 0.02716 0.03130 1.11304 D21 -1.07160 0.00537 0.00274 0.00112 0.00385 -1.06774 D22 1.05552 0.01844 0.00744 0.03333 0.04015 1.09567 D23 3.13732 -0.02426 -0.00986 -0.03499 -0.04439 3.09294 D24 -1.06356 0.00966 0.00428 0.01190 0.01633 -1.04723 D25 -2.97717 -0.00776 -0.00246 -0.02122 -0.02258 -2.99976 D26 1.25839 0.02366 0.00973 0.04183 0.05081 1.30919 D27 -0.80526 -0.01140 -0.00518 -0.00620 -0.01172 -0.81698 D28 -3.02831 -0.00244 -0.00095 -0.01760 -0.01851 -3.04682 D29 1.15102 0.00073 0.00042 -0.00672 -0.00635 1.14467 D30 -0.93380 -0.00069 -0.00032 -0.00830 -0.00862 -0.94242 D31 1.18663 0.00336 0.00138 0.03429 0.03560 1.22223 D32 -3.04614 -0.00188 -0.00076 0.01238 0.01174 -3.03440 D33 -0.97194 0.00217 0.00087 0.02803 0.02886 -0.94308 D34 -1.01702 -0.00435 -0.00176 -0.03130 -0.03322 -1.05024 D35 -3.09194 0.00007 0.00000 -0.01940 -0.01946 -3.11139 D36 1.08570 0.00101 0.00043 -0.01648 -0.01583 1.06987 D37 -2.94203 0.00220 0.00096 0.02234 0.02326 -2.91877 D38 -0.67447 -0.00210 -0.00086 0.01726 0.01628 -0.65819 D39 1.25503 0.00599 0.00250 0.03641 0.03906 1.29409 D40 2.87855 0.00156 0.00070 -0.01138 -0.01066 2.86789 D41 0.73852 0.00169 0.00069 -0.00848 -0.00765 0.73087 D42 -1.30543 0.00178 0.00067 -0.00726 -0.00662 -1.31205 D43 1.22695 0.00159 0.00071 0.00547 0.00628 1.23322 D44 -0.88524 -0.00130 -0.00043 -0.00357 -0.00391 -0.88915 D45 -3.02507 0.00186 0.00080 0.01865 0.01933 -3.00575 D46 -1.86483 0.00174 0.00074 0.01361 0.01440 -1.85043 D47 2.30617 -0.00115 -0.00041 0.00457 0.00421 2.31039 D48 0.16634 0.00201 0.00083 0.02678 0.02745 0.19379 D49 -0.06639 0.00327 0.00139 0.03075 0.03198 -0.03441 D50 3.09972 0.00089 0.00034 0.00787 0.00826 3.10798 D51 3.02630 0.00262 0.00115 0.02262 0.02358 3.04987 D52 -0.09078 0.00024 0.00010 -0.00026 -0.00014 -0.09092 D53 3.13337 0.00021 0.00012 -0.00414 -0.00416 3.12921 D54 0.00788 -0.00057 -0.00021 -0.00830 -0.00855 -0.00067 D55 0.03946 0.00128 0.00054 0.00404 0.00453 0.04400 D56 -3.08603 0.00049 0.00021 -0.00012 0.00015 -3.08588 D57 -3.02878 -0.00207 -0.00087 -0.02145 -0.02254 -3.05132 D58 0.09043 -0.00050 -0.00020 -0.00075 -0.00091 0.08952 D59 0.10448 -0.00263 -0.00109 -0.02555 -0.02681 0.07767 D60 -3.05949 -0.00106 -0.00042 -0.00485 -0.00519 -3.06468 D61 3.10285 -0.00006 -0.00003 0.00285 0.00281 3.10566 D62 -0.03348 -0.00062 -0.00026 -0.00108 -0.00137 -0.03486 D63 -0.03043 0.00052 0.00020 0.00697 0.00714 -0.02329 D64 3.11642 -0.00004 -0.00003 0.00304 0.00296 3.11938 D65 1.09295 -0.00001 -0.00003 0.07913 0.07908 1.17203 D66 3.12399 0.00384 0.00158 0.08075 0.08230 -3.07690 D67 -1.01390 0.00165 0.00074 0.07332 0.07403 -0.93987 D68 -3.07439 -0.00239 -0.00085 0.06416 0.06331 -3.01108 D69 -1.04336 0.00145 0.00076 0.06578 0.06653 -0.97683 D70 1.10194 -0.00073 -0.00008 0.05835 0.05826 1.16020 D71 -1.02671 -0.00146 -0.00085 0.07501 0.07419 -0.95252 D72 1.00433 0.00238 0.00076 0.07663 0.07741 1.08174 D73 -3.13356 0.00019 -0.00008 0.06920 0.06915 -3.06441 D74 2.46609 -0.00133 -0.00048 -0.04157 -0.04199 2.42409 D75 0.32087 0.00419 0.00177 -0.01680 -0.01504 0.30583 D76 -1.73308 0.00548 0.00233 -0.01203 -0.00972 -1.74280 D77 -1.66243 -0.00291 -0.00124 -0.03951 -0.04073 -1.70316 D78 2.47554 0.00261 0.00101 -0.01475 -0.01378 2.46176 D79 0.42158 0.00390 0.00157 -0.00998 -0.00846 0.41313 D80 0.52638 -0.00904 -0.00367 -0.07294 -0.07666 0.44973 D81 -1.61883 -0.00352 -0.00142 -0.04817 -0.04970 -1.66854 D82 2.61040 -0.00222 -0.00086 -0.04340 -0.04438 2.56602 D83 -2.67670 0.00343 0.00136 0.01398 0.01536 -2.66134 D84 -0.49831 -0.00326 -0.00137 -0.00723 -0.00863 -0.50694 D85 1.53484 -0.00547 -0.00230 -0.01577 -0.01806 1.51679 D86 1.48072 0.00887 0.00365 0.02528 0.02896 1.50968 D87 -2.62408 0.00217 0.00093 0.00407 0.00497 -2.61911 D88 -0.59092 -0.00004 -0.00000 -0.00447 -0.00446 -0.59538 D89 -0.64654 0.00669 0.00275 0.02496 0.02770 -0.61884 D90 1.53185 -0.00001 0.00002 0.00375 0.00372 1.53556 D91 -2.71818 -0.00222 -0.00091 -0.00479 -0.00571 -2.72390 D92 0.10359 0.00490 0.00200 0.03283 0.03481 0.13841 D93 -2.03884 0.00161 0.00061 0.03658 0.03703 -2.00180 D94 2.19393 0.00541 0.00217 0.04386 0.04600 2.23993 D95 2.24902 0.00178 0.00076 0.01003 0.01081 2.25983 D96 0.10659 -0.00151 -0.00063 0.01377 0.01303 0.11962 D97 -1.94383 0.00229 0.00093 0.02105 0.02199 -1.92183 D98 -1.93321 -0.00225 -0.00090 -0.00111 -0.00198 -1.93519 D99 2.20755 -0.00555 -0.00228 0.00264 0.00024 2.20779 D100 0.15713 -0.00175 -0.00073 0.00991 0.00921 0.16634 D101 3.12764 -0.00057 -0.00024 -0.00090 -0.00116 3.12648 D102 -0.01711 -0.00002 -0.00000 -0.00007 -0.00010 -0.01721 D103 -0.01934 -0.00001 -0.00001 0.00309 0.00312 -0.01622 D104 3.11909 0.00053 0.00023 0.00393 0.00418 3.12327 D105 0.01530 -0.00002 0.00000 -0.00478 -0.00479 0.01050 D106 -3.12314 -0.00056 -0.00023 -0.00559 -0.00583 -3.12897 D107 3.14149 0.00049 0.00022 -0.00116 -0.00093 3.14056 D108 0.00305 -0.00005 -0.00001 -0.00197 -0.00197 0.00108 Item Value Threshold Converged? Maximum Force 0.133182 0.002500 NO RMS Force 0.029050 0.001667 NO Maximum Displacement 0.412065 0.010000 NO RMS Displacement 0.115171 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.781280 0.000000 3 P 2.769442 4.584722 0.000000 4 O 1.517653 1.520774 3.188156 0.000000 5 O 1.522544 3.928212 1.521839 2.431958 0.000000 6 O 3.223535 1.509027 4.958419 2.441314 4.441441 7 O 1.502901 3.238496 3.289849 2.457306 2.455947 8 O 3.308035 1.504247 5.619494 2.449076 4.636038 9 O 3.914966 5.921710 1.503814 4.459054 2.414329 10 O 3.283064 4.149413 1.500505 2.965899 2.441911 11 O 8.209670 7.296501 9.528747 8.070176 9.284178 12 O 7.469218 5.750981 8.834708 6.858169 8.611687 13 O 4.797525 4.313634 6.579019 4.856261 6.015504 14 O 1.461301 3.437541 3.915816 2.474918 2.424049 15 O 3.914031 1.462487 5.064024 2.419759 4.730912 16 O 3.343042 5.045639 1.464373 3.863113 2.487480 17 O 6.926384 6.570144 9.150872 7.201288 8.273951 18 O 8.627621 9.576924 10.346788 9.564826 9.522797 19 N 6.411659 6.528353 8.096387 6.857842 7.500843 20 N 7.526767 7.918242 9.524191 8.187102 8.663004 21 C 4.460115 2.591388 6.290904 3.762731 5.756610 22 C 6.068331 5.718685 7.633802 6.225383 7.180110 23 C 5.109268 3.873205 6.709823 4.735381 6.307941 24 C 7.150791 6.233288 8.776063 7.040783 8.346709 25 C 6.591881 5.153790 8.253388 6.181749 7.837298 26 C 6.833762 6.879328 8.844774 7.298207 8.049366 27 C 7.787197 8.556221 9.514628 8.620253 8.742885 28 C 6.676502 7.255507 8.040204 7.332705 7.552343 29 C 7.357276 8.232321 8.754700 8.195823 8.172527 30 H 2.112444 4.149966 3.522033 3.311499 2.719958 31 H 3.519448 2.114378 5.768738 2.703280 4.710754 32 H 4.129795 4.737552 2.106707 3.720059 3.297543 33 H 4.198383 6.488575 2.108035 4.997446 2.701813 34 H 8.688445 8.006677 10.019640 8.692881 9.743515 35 H 7.259965 5.255481 8.617065 6.472581 8.401223 36 H 8.052906 8.370392 10.200565 8.696306 9.244544 37 H 5.221874 2.928599 6.826785 4.271129 6.429131 38 H 4.658993 2.872644 6.844621 4.080423 6.089596 39 H 6.217323 6.000272 7.394012 6.378976 7.151786 40 H 5.208662 4.092215 6.357526 4.793893 6.206202 41 H 7.712532 6.788310 9.554415 7.649376 8.991983 42 H 6.799903 5.182929 8.726663 6.343663 8.155899 43 H 6.606369 7.248832 7.633269 7.238738 7.333627 44 H 7.772271 8.886900 8.914870 8.710495 8.424458 6 7 8 9 10 6 O 0.000000 7 O 2.938677 0.000000 8 O 2.444817 3.874252 0.000000 9 O 6.423762 4.560655 6.832557 0.000000 10 O 4.733357 4.000382 5.335345 2.403173 0.000000 11 O 5.811371 6.985278 7.731775 10.958268 9.673756 12 O 4.435509 6.616063 6.230913 10.335097 8.591043 13 O 2.931222 3.635457 4.657910 7.995190 6.874187 14 O 4.048031 2.456953 3.306533 4.742533 4.483185 15 O 2.472656 4.491521 2.455306 6.325388 4.196939 16 O 4.978303 3.177993 6.197420 2.447544 2.466853 17 O 5.482445 5.897238 6.249205 10.450480 9.601623 18 O 8.585569 7.418640 9.408701 11.276687 11.332882 19 N 5.227270 5.059799 6.696047 9.369620 8.692372 20 N 6.852258 6.339030 7.695499 10.659839 10.274153 21 C 1.370666 3.975167 3.017510 7.766892 6.069898 22 C 4.288224 4.766628 6.073505 9.014045 8.012430 23 C 2.398658 4.186659 4.402004 8.196881 6.692863 24 C 4.793041 5.991873 6.503421 10.215760 8.951300 25 C 3.776826 5.665414 5.457169 9.741438 8.196532 26 C 5.716837 5.633073 6.743948 10.092295 9.443206 27 C 7.485084 6.513328 8.472652 10.545504 10.413269 28 C 5.993334 5.228019 7.551016 9.196928 8.813555 29 C 7.078540 5.961170 8.394792 9.784318 9.674184 30 H 3.779058 0.920403 4.685688 4.618260 4.502333 31 H 3.299339 4.367264 0.920532 6.841534 5.448013 32 H 5.208725 4.684688 6.024052 2.781444 0.920326 33 H 6.915953 4.725602 7.305374 0.920885 3.263787 34 H 6.520569 7.387043 8.387005 11.408647 10.284865 35 H 4.089133 6.583085 5.747388 10.117882 8.226507 36 H 7.389774 6.971564 7.983591 11.319671 10.933568 37 H 2.018927 4.886092 3.424573 8.301686 6.379500 38 H 2.032332 4.267917 2.715283 8.271920 6.706945 39 H 4.532993 4.842750 6.592858 8.755280 7.780100 40 H 2.614101 4.240201 4.940350 7.845637 6.285396 41 H 5.436070 6.598776 6.831902 10.978230 9.766942 42 H 3.984361 6.018190 5.192807 10.204684 8.639134 43 H 5.954977 5.110260 7.743682 8.776012 8.403190 44 H 7.763289 6.367339 9.131108 9.838038 9.932132 11 12 13 14 15 11 O 0.000000 12 O 2.661036 0.000000 13 O 3.543779 3.575699 0.000000 14 O 8.894294 8.220448 5.360374 0.000000 15 O 7.953440 6.036410 5.388793 4.651226 0.000000 16 O 8.713022 8.315914 6.059775 4.619909 5.613864 17 O 4.204165 5.050967 3.065512 6.901677 7.739903 18 O 6.953143 8.766823 6.047622 8.460773 10.945679 19 N 3.402816 4.885783 2.340128 6.754536 7.695169 20 N 5.233754 6.757009 4.230023 7.434472 9.221599 21 C 4.850776 3.282438 2.448050 5.090684 3.299628 22 C 2.479587 3.551692 1.433269 6.633123 6.720562 23 C 3.424153 2.468265 1.428752 5.838055 4.629354 24 C 1.425841 2.484664 2.380102 7.699154 7.030757 25 C 2.467459 1.424448 2.339587 7.196149 5.764707 26 C 4.119459 5.431325 3.004562 6.901171 8.108895 27 C 5.802933 7.566445 4.859246 7.754189 9.887298 28 C 4.182150 5.920742 3.288260 7.074149 8.449338 29 C 5.335708 7.186128 4.452397 7.563575 9.509031 30 H 7.173302 7.126970 3.915668 2.785019 5.410481 31 H 8.644927 7.122949 5.530271 3.269028 2.787895 32 H 9.876092 8.760161 7.315534 5.382114 4.589643 33 H 11.217718 10.786859 8.225136 4.867103 7.033864 34 H 0.975217 3.620530 3.984620 9.310416 8.759959 35 H 3.626685 0.975510 3.916132 8.019276 5.358925 36 H 5.861732 7.274248 4.901160 7.810908 9.680044 37 H 5.103476 3.007389 3.371815 5.909158 3.134125 38 H 5.164142 3.752830 2.649718 4.973922 3.736419 39 H 2.462039 3.706287 2.047295 6.976017 6.904079 40 H 3.498521 2.574030 2.075579 6.166559 4.666678 41 H 2.037715 3.135841 2.990339 8.082946 7.642789 42 H 3.230504 2.052886 2.814744 7.213921 5.806470 43 H 4.189499 5.903476 3.450092 7.194095 8.361431 44 H 6.064287 7.989369 5.259397 8.016796 10.157660 16 17 18 19 20 16 O 0.000000 17 O 8.733541 0.000000 18 O 9.679081 4.428626 0.000000 19 N 7.366134 2.294793 3.985560 0.000000 20 N 8.949941 2.201919 2.229751 2.330981 0.000000 21 C 6.182480 4.693755 8.308571 4.735893 6.363792 22 C 6.908600 2.812855 5.418590 1.433056 3.658451 23 C 6.265406 3.996763 7.409945 3.560092 5.498993 24 C 8.114666 2.997788 6.330708 2.577870 4.375679 25 C 7.771230 3.705987 7.517289 3.682172 5.457837 26 C 8.278741 1.226945 3.482981 1.368488 1.347190 27 C 8.817739 3.462407 1.229328 2.757243 1.348619 28 C 7.153180 3.498929 3.504128 1.364262 2.663715 29 C 7.898613 3.980024 2.311160 2.386260 2.350973 30 H 3.223530 5.939295 6.883672 4.921068 6.052157 31 H 6.535222 6.976088 9.997832 7.498495 8.359352 32 H 2.699155 10.160145 11.906596 9.138983 10.845753 33 H 2.745505 10.534550 11.000749 9.401798 10.559457 34 H 9.141939 4.143529 6.372819 3.216150 4.822502 35 H 8.230939 5.569839 9.442304 5.554345 7.390268 36 H 9.717736 2.378135 2.423115 3.200634 0.970917 37 H 6.762082 5.489672 9.287247 5.604074 7.285019 38 H 6.849669 4.167797 7.999165 4.709165 5.980610 39 H 6.500420 3.876985 5.873964 2.077410 4.403965 40 H 5.765439 4.895950 7.918647 4.012519 6.166017 41 H 8.961971 2.393308 6.004726 2.719049 3.945103 42 H 8.394757 3.448362 7.647194 4.088386 5.473337 43 H 6.609823 4.354177 4.348319 2.076547 3.697343 44 H 7.973889 5.010757 2.595939 3.319636 3.292436 21 22 23 24 25 21 C 0.000000 22 C 3.666062 0.000000 23 C 1.533710 2.292289 0.000000 24 C 3.783754 1.554099 2.440586 0.000000 25 C 2.576031 2.430459 1.546029 1.544338 0.000000 26 C 5.115378 2.443314 4.194787 3.106198 4.114948 27 C 7.166564 4.190073 6.207796 5.145291 6.324663 28 C 5.733730 2.420611 4.533274 3.693898 4.838822 29 C 6.874185 3.682895 5.776959 4.853914 6.050307 30 H 4.699606 4.856058 4.698404 6.222097 6.113563 31 H 3.931664 6.946966 5.321555 7.401588 6.362909 32 H 6.487694 8.379911 7.031968 9.267276 8.498848 33 H 8.231497 9.180259 8.573237 10.467360 10.111630 34 H 5.611160 2.692650 4.157251 1.933748 3.282058 35 H 2.949109 4.204952 2.603588 3.296519 1.933459 36 H 6.844307 4.429024 6.106495 4.956970 5.962705 37 H 1.096373 4.411377 2.150122 4.217175 2.772639 38 H 1.095757 3.863415 2.149402 3.918776 2.819427 39 H 4.086924 1.099946 2.620341 2.127729 2.921819 40 H 2.156294 2.663206 1.099872 2.913030 2.178433 41 H 4.343454 2.212720 3.218958 1.091974 2.162944 42 H 2.653661 3.083452 2.177911 2.157596 1.096849 43 H 5.810833 2.606130 4.544060 3.923515 4.982682 44 H 7.672227 4.503945 6.562773 5.718922 6.917161 26 27 28 29 30 26 C 0.000000 27 C 2.382826 0.000000 28 C 2.350979 2.363410 0.000000 29 C 2.756835 1.401122 1.352714 0.000000 30 H 5.509681 6.055254 4.873284 5.456059 0.000000 31 H 7.483329 9.122493 8.318129 9.093150 5.142126 32 H 9.976284 10.957504 9.227090 10.138880 5.165175 33 H 10.101064 10.349508 9.123283 9.594252 4.607121 34 H 3.885788 5.285386 3.831532 4.841727 7.463649 35 H 6.046524 8.241905 6.613462 7.883963 7.197173 36 H 1.993584 1.998178 3.634353 3.228175 6.713400 37 H 5.995250 8.128106 6.630562 7.821725 5.660215 38 H 4.788290 6.918341 5.825359 6.841119 4.942726 39 H 3.339948 4.661629 2.492158 3.842654 4.887600 40 H 4.902021 6.701547 4.742475 6.056167 4.740904 41 H 2.756878 4.898707 3.947133 4.898292 6.795915 42 H 4.165355 6.513184 5.374928 6.466200 6.504008 43 H 3.286871 3.294534 1.033668 2.049777 4.744436 44 H 3.788299 2.120719 2.083645 1.031813 5.756859 31 32 33 34 35 31 H 0.000000 32 H 6.178864 0.000000 33 H 7.313662 3.659613 0.000000 34 H 9.289266 10.508745 11.598901 0.000000 35 H 6.605870 8.385810 10.634809 4.585237 0.000000 36 H 8.595674 11.544817 11.213450 5.452304 7.873706 37 H 4.271450 6.695980 8.851992 5.965389 2.379172 38 H 3.591826 7.223632 8.683899 5.842060 3.468853 39 H 7.472869 8.047839 8.925216 2.676205 4.387410 40 H 5.841879 6.499423 8.257302 4.269819 2.707574 41 H 7.692870 10.142814 11.196982 2.209425 3.895347 42 H 6.053178 9.013324 10.578254 3.934615 2.273379 43 H 8.527228 8.734453 8.715415 3.905766 6.589789 44 H 9.806772 10.364594 9.573805 5.532179 8.694582 36 37 38 39 40 36 H 0.000000 37 H 7.741567 0.000000 38 H 6.325554 1.781232 0.000000 39 H 5.261392 4.742459 4.530475 0.000000 40 H 6.869771 2.510661 3.053061 2.517013 0.000000 41 H 4.354548 4.788335 4.211234 3.007826 3.885931 42 H 5.813173 2.802606 2.487162 3.808265 3.054129 43 H 4.668014 6.655459 6.088389 2.224411 4.508217 44 H 4.095056 8.622343 7.710771 4.472005 6.722830 41 42 43 44 41 H 0.000000 42 H 2.252899 0.000000 43 H 4.413024 5.688934 0.000000 44 H 5.839487 7.405487 2.369550 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.683538 -0.851634 0.895994 2 15 0 2.188835 1.881239 1.044957 3 15 0 4.442155 -1.448496 -1.158471 4 8 0 3.010784 0.626746 0.793166 5 8 0 3.836496 -1.590445 0.230421 6 8 0 0.929386 1.767385 0.221557 7 8 0 1.427283 -1.126966 0.118352 8 8 0 1.806239 1.905558 2.499532 9 8 0 5.601473 -2.405370 -1.201270 10 8 0 5.030023 -0.071965 -1.263781 11 8 0 -4.367480 2.044097 -2.153031 12 8 0 -2.589366 3.892669 -1.444366 13 8 0 -1.732231 0.633359 -0.249443 14 8 0 2.578034 -1.302277 2.282065 15 8 0 2.997167 3.043767 0.678900 16 8 0 3.483242 -1.734440 -2.227634 17 8 0 -4.130261 0.171306 1.603481 18 8 0 -5.325589 -4.056008 1.043364 19 7 0 -3.592083 -0.777146 -0.415647 20 7 0 -4.759918 -1.909505 1.253904 21 6 0 -0.236800 2.475478 0.353245 22 6 0 -2.962398 0.396015 -0.945588 23 6 0 -1.314982 1.952963 -0.604236 24 6 0 -3.727208 1.748523 -0.913793 25 6 0 -2.625220 2.772682 -0.564937 26 6 0 -4.149611 -0.784243 0.834101 27 6 0 -4.774251 -3.067726 0.563186 28 6 0 -3.583230 -1.935892 -1.135675 29 6 0 -4.145970 -3.082070 -0.689092 30 1 0 1.158007 -1.997599 -0.010614 31 1 0 2.463989 1.849797 3.141119 32 1 0 5.338509 0.220464 -2.080066 33 1 0 5.436449 -3.306656 -1.109191 34 1 0 -5.101935 1.407179 -2.230225 35 1 0 -1.844451 4.444899 -1.141439 36 1 0 -5.209263 -1.885487 2.114248 37 1 0 -0.048653 3.530875 0.123522 38 1 0 -0.616555 2.401497 1.378425 39 1 0 -2.708955 0.230690 -2.003093 40 1 0 -0.910024 1.950468 -1.626841 41 1 0 -4.494810 1.772550 -0.137509 42 1 0 -2.804127 3.139374 0.453202 43 1 0 -3.120787 -1.954526 -2.059941 44 1 0 -4.114854 -3.947310 -1.250368 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1884243 0.0762699 0.0643441 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3839.4884638903 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.00067673 A.U. after 13 cycles Convg = 0.6622D-08 -V/T = 2.0055 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.101712548 RMS 0.021908714 Step number 3 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00231 0.00288 0.00983 0.01329 0.01339 Eigenvalues --- 0.01354 0.01995 0.02464 0.02531 0.02568 Eigenvalues --- 0.02617 0.02660 0.02665 0.02739 0.02805 Eigenvalues --- 0.02855 0.02993 0.03564 0.04217 0.04603 Eigenvalues --- 0.04995 0.05061 0.05127 0.05265 0.05298 Eigenvalues --- 0.05310 0.05322 0.05373 0.05384 0.05444 Eigenvalues --- 0.05478 0.05487 0.05527 0.05779 0.05992 Eigenvalues --- 0.06041 0.06261 0.07846 0.08875 0.10550 Eigenvalues --- 0.11702 0.13462 0.13874 0.13977 0.14163 Eigenvalues --- 0.14288 0.14641 0.14685 0.15092 0.15291 Eigenvalues --- 0.15421 0.15454 0.15713 0.15864 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16109 0.17142 0.19582 0.20024 Eigenvalues --- 0.22086 0.22116 0.22226 0.22255 0.22287 Eigenvalues --- 0.22367 0.22371 0.22416 0.23441 0.24596 Eigenvalues --- 0.24898 0.24963 0.25000 0.25000 0.25168 Eigenvalues --- 0.25378 0.25710 0.26946 0.27721 0.27931 Eigenvalues --- 0.33629 0.33895 0.34231 0.34298 0.34303 Eigenvalues --- 0.34619 0.37788 0.38075 0.41243 0.41482 Eigenvalues --- 0.41627 0.48493 0.48789 0.49188 0.50890 Eigenvalues --- 0.51211 0.51391 0.53898 0.55773 0.57163 Eigenvalues --- 0.61001 0.61768 0.63122 0.71217 0.76941 Eigenvalues --- 0.77113 0.77174 0.80084 0.91886 0.92890 Eigenvalues --- 0.93559 0.94471 0.94990 0.95775 0.96855 Eigenvalues --- 0.98087 0.98942 0.99958 1.00104 1.00186 Eigenvalues --- 1.027011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.729 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.73570 -2.73570 Cosine: 0.729 > 0.500 Length: 1.368 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.07436219 RMS(Int)= 0.00201706 Iteration 2 RMS(Cart)= 0.00447091 RMS(Int)= 0.00104583 Iteration 3 RMS(Cart)= 0.00000979 RMS(Int)= 0.00104583 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00104583 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86795 0.08585 0.05294 0.01162 0.06456 2.93251 R2 2.87719 0.09688 0.05774 0.01251 0.07024 2.94744 R3 2.84007 0.08255 0.05025 0.01205 0.06230 2.90237 R4 2.76146 0.02312 0.01377 -0.00735 0.00642 2.76788 R5 2.87385 0.10171 0.06071 0.01323 0.07394 2.94779 R6 2.85165 0.07017 0.04467 0.01063 0.05530 2.90695 R7 2.84262 0.08946 0.05341 0.01422 0.06762 2.91024 R8 2.76370 0.02480 0.01461 -0.00779 0.00682 2.77052 R9 2.87586 0.09419 0.05709 0.01477 0.07186 2.94772 R10 2.84180 0.09379 0.05433 0.01257 0.06690 2.90870 R11 2.83554 0.08514 0.05040 0.01324 0.06365 2.89919 R12 2.76726 0.02705 0.01639 -0.00708 0.00931 2.77658 R13 2.59018 0.04164 0.03699 0.01107 0.04806 2.63825 R14 1.73931 0.05446 0.03066 0.00713 0.03779 1.77710 R15 1.73955 0.05499 0.03091 0.00746 0.03837 1.77792 R16 1.74022 0.05418 0.03066 0.00749 0.03815 1.77837 R17 1.73916 0.05441 0.03055 0.00769 0.03824 1.77741 R18 2.69445 -0.00235 -0.00157 -0.00819 -0.00977 2.68468 R19 1.84289 -0.00492 -0.00545 0.00023 -0.00523 1.83767 R20 2.69182 -0.00311 -0.00233 -0.01053 -0.01286 2.67896 R21 1.84345 -0.00540 -0.00619 0.00100 -0.00519 1.83826 R22 2.70849 -0.00384 -0.00607 -0.00572 -0.01187 2.69661 R23 2.69995 -0.00298 -0.00715 0.00373 -0.00320 2.69675 R24 2.31859 0.00311 -0.00248 -0.00512 -0.00760 2.31099 R25 2.32309 0.00690 0.00011 -0.00669 -0.00657 2.31652 R26 2.70808 0.00780 0.00790 0.01198 0.01987 2.72796 R27 2.58607 0.02746 0.02458 0.00607 0.03065 2.61672 R28 2.57808 0.02279 0.01752 0.00103 0.01843 2.59651 R29 2.54582 0.03771 0.02847 0.00018 0.02878 2.57460 R30 2.54852 0.04777 0.03693 0.00695 0.04400 2.59252 R31 1.83477 0.04203 0.03045 0.00427 0.03473 1.86950 R32 2.89829 -0.00977 -0.02011 -0.00177 -0.02189 2.87640 R33 2.07184 0.00207 0.00194 0.00093 0.00286 2.07471 R34 2.07068 0.00097 0.00091 -0.00195 -0.00104 2.06964 R35 2.93682 -0.00038 -0.00065 0.00598 0.00522 2.94204 R36 2.07860 -0.00052 -0.00062 -0.00014 -0.00077 2.07783 R37 2.92157 0.00045 0.00121 -0.00143 -0.00018 2.92139 R38 2.07846 0.00127 0.00252 -0.00119 0.00133 2.07979 R39 2.91838 -0.00190 -0.00080 0.00804 0.00719 2.92557 R40 2.06353 -0.00002 0.00007 -0.00194 -0.00188 2.06166 R41 2.07274 0.00158 0.00243 0.00035 0.00279 2.07553 R42 2.64774 0.04303 0.03843 0.00512 0.04353 2.69127 R43 2.55626 0.00388 -0.00079 -0.00337 -0.00428 2.55198 R44 1.95335 0.04129 0.03812 0.00198 0.04010 1.99345 R45 1.94984 0.03966 0.03671 0.00282 0.03954 1.98938 A1 1.85437 -0.01046 -0.04939 0.01834 -0.03487 1.81950 A2 1.90037 -0.02062 -0.06503 0.01064 -0.05745 1.84292 A3 1.96085 0.00808 0.04027 -0.00525 0.03622 1.99707 A4 1.89430 -0.00292 -0.02762 0.00351 -0.02863 1.86567 A5 1.89618 0.00675 0.03427 -0.01165 0.02291 1.91908 A6 1.95405 0.01755 0.06496 -0.01376 0.05182 2.00588 A7 1.87393 -0.01413 -0.05557 0.01979 -0.03995 1.83398 A8 1.88694 -0.00426 -0.03533 0.00984 -0.03030 1.85664 A9 1.89183 0.00641 0.03071 -0.00570 0.02571 1.91754 A10 1.89291 -0.01841 -0.05681 0.00107 -0.05956 1.83336 A11 1.96568 0.01337 0.05492 -0.00817 0.04783 2.01351 A12 1.94955 0.01533 0.05987 -0.01468 0.04592 1.99547 A13 1.84776 -0.00684 -0.03838 0.00533 -0.03646 1.81130 A14 1.88130 -0.01932 -0.06382 0.01754 -0.04900 1.83230 A15 1.96873 0.00076 0.01711 0.00265 0.02080 1.98953 A16 1.85428 -0.00732 -0.03419 0.00114 -0.03684 1.81744 A17 1.93884 0.01511 0.05805 -0.01951 0.03862 1.97746 A18 1.96540 0.01513 0.05469 -0.00581 0.04922 2.01462 A19 2.31284 0.02270 0.01405 0.02305 0.03710 2.34995 A20 2.28507 0.02271 0.01161 0.02104 0.03264 2.31771 A21 2.23788 -0.00127 -0.01448 -0.01306 -0.02754 2.21034 A22 2.08328 -0.00136 -0.02840 -0.00876 -0.03716 2.04612 A23 2.08431 -0.00120 -0.02855 -0.00708 -0.03563 2.04868 A24 2.07346 -0.00165 -0.03074 -0.00883 -0.03957 2.03389 A25 2.07723 -0.00391 -0.03581 -0.00513 -0.04093 2.03630 A26 1.84585 0.00376 0.01127 0.00056 0.01183 1.85768 A27 1.84689 0.00452 0.01441 0.00142 0.01583 1.86272 A28 1.85770 -0.00648 -0.01511 0.01705 0.00116 1.85886 A29 2.11878 -0.01121 -0.01870 0.00166 -0.01710 2.10169 A30 2.09128 -0.00127 0.00008 -0.00040 -0.00042 2.09086 A31 2.07171 0.01245 0.01812 -0.00218 0.01567 2.08738 A32 2.16827 0.01363 0.03496 0.00147 0.03665 2.20493 A33 2.05457 -0.00914 -0.02449 -0.00036 -0.02499 2.02958 A34 2.06027 -0.00449 -0.01051 -0.00115 -0.01180 2.04847 A35 1.94135 -0.00460 -0.01689 0.00071 -0.01620 1.92515 A36 1.90833 0.00139 -0.00813 0.01323 0.00505 1.91338 A37 1.92823 0.00147 0.00481 -0.01335 -0.00844 1.91980 A38 1.89419 0.00009 0.00036 0.00545 0.00567 1.89986 A39 1.89383 0.00234 0.01643 -0.00538 0.01097 1.90480 A40 1.89705 -0.00064 0.00411 -0.00051 0.00348 1.90054 A41 1.91037 -0.00175 -0.00341 -0.00082 -0.00356 1.90681 A42 1.84246 0.00484 0.02127 0.00126 0.02184 1.86431 A43 1.86930 0.00205 0.03003 -0.00594 0.02374 1.89304 A44 2.08133 -0.00407 -0.01726 0.00422 -0.01293 2.06841 A45 1.91105 -0.00231 -0.03010 0.00719 -0.02321 1.88785 A46 1.83783 0.00213 0.00755 -0.00741 -0.00108 1.83674 A47 1.94436 -0.00519 -0.02243 0.00943 -0.01285 1.93151 A48 1.80894 0.00498 0.01622 -0.00681 0.00897 1.81790 A49 1.91379 0.00033 0.01147 -0.00232 0.00942 1.92320 A50 1.98152 -0.00036 -0.00169 -0.00006 -0.00157 1.97995 A51 1.89903 0.00267 0.00953 -0.00316 0.00629 1.90532 A52 1.91439 -0.00246 -0.01289 0.00282 -0.01001 1.90437 A53 1.96450 0.00011 -0.01339 -0.00213 -0.01602 1.94849 A54 1.95982 -0.00202 -0.01905 0.00313 -0.01593 1.94389 A55 1.87302 0.00438 0.04631 -0.01394 0.03243 1.90545 A56 1.80349 -0.00190 -0.00685 0.00217 -0.00581 1.79768 A57 1.96019 -0.00192 -0.01221 0.00438 -0.00728 1.95291 A58 1.90331 0.00104 0.00262 0.00777 0.01046 1.91377 A59 1.96044 0.00570 0.01523 -0.00362 0.01165 1.97209 A60 1.98223 -0.00467 -0.02908 0.00632 -0.02251 1.95972 A61 1.89054 0.00237 0.02926 -0.00702 0.02200 1.91254 A62 1.82077 -0.00300 -0.00653 0.00030 -0.00677 1.81399 A63 1.91674 -0.00118 -0.00499 0.00008 -0.00536 1.91138 A64 1.89125 0.00048 -0.00553 0.00449 -0.00073 1.89052 A65 2.16784 -0.00814 -0.00937 0.00626 -0.00332 2.16452 A66 2.05133 0.02702 0.04321 -0.00660 0.03640 2.08773 A67 2.06402 -0.01888 -0.03353 0.00031 -0.03325 2.03077 A68 2.08879 0.00753 0.00980 -0.00161 0.00812 2.09691 A69 2.14359 0.01155 0.02455 0.00382 0.02830 2.17189 A70 2.05080 -0.01908 -0.03434 -0.00221 -0.03643 2.01437 A71 2.14449 0.00392 -0.00042 0.00452 0.00389 2.14837 A72 2.08304 -0.01251 -0.03484 -0.00649 -0.04123 2.04181 A73 2.05560 0.00860 0.03532 0.00197 0.03739 2.09299 A74 2.06342 0.00799 0.01526 -0.00033 0.01481 2.07823 A75 2.10400 -0.00615 -0.01586 -0.00233 -0.01814 2.08586 A76 2.11577 -0.00184 0.00060 0.00264 0.00330 2.11907 D1 2.93682 -0.00881 -0.05141 0.00353 -0.04495 2.89187 D2 0.89967 0.01041 0.04783 -0.01562 0.02927 0.92893 D3 -1.27512 -0.00267 -0.01737 -0.00205 -0.01941 -1.29454 D4 -0.95027 0.01072 0.03914 -0.03408 0.00334 -0.94693 D5 1.09094 -0.02027 -0.08259 -0.01029 -0.09134 0.99960 D6 -3.06360 0.00341 -0.00002 -0.03196 -0.03179 -3.09539 D7 2.99975 -0.01074 -0.05735 0.01716 -0.03759 2.96216 D8 0.98826 0.01418 0.05767 -0.01211 0.04357 1.03183 D9 -1.10465 -0.00316 -0.00620 0.00858 0.00178 -1.10287 D10 -0.93415 0.01136 0.03899 -0.03691 -0.00007 -0.93421 D11 1.10488 -0.01982 -0.08254 -0.02018 -0.10071 1.00417 D12 -3.06211 -0.00010 -0.01302 -0.03543 -0.04832 -3.11043 D13 2.84568 -0.00958 -0.05161 0.00265 -0.04571 2.79997 D14 0.81057 0.01242 0.05755 -0.01996 0.03442 0.84499 D15 -1.35630 -0.00297 -0.01610 0.00369 -0.01249 -1.36878 D16 0.96191 0.01446 0.05601 -0.00568 0.04795 1.00986 D17 2.98862 -0.01418 -0.06603 0.02346 -0.03993 2.94868 D18 -1.11811 0.00014 0.00485 0.00381 0.00841 -1.10970 D19 3.09165 -0.01149 -0.05152 0.00538 -0.04389 3.04775 D20 1.11304 0.00876 0.04057 -0.00633 0.03198 1.14502 D21 -1.06774 0.00306 0.00500 -0.01362 -0.00861 -1.07636 D22 1.09567 0.01249 0.05205 0.00212 0.05240 1.14806 D23 3.09294 -0.01572 -0.05754 0.02490 -0.03115 3.06179 D24 -1.04723 0.00709 0.02117 0.00691 0.02836 -1.01887 D25 -2.99976 -0.00429 -0.02928 0.01204 -0.01466 -3.01442 D26 1.30919 0.01576 0.06586 -0.00257 0.06131 1.37050 D27 -0.81698 -0.00715 -0.01519 0.02432 0.00853 -0.80845 D28 -3.04682 -0.00190 -0.02399 -0.01833 -0.04233 -3.08914 D29 1.14467 -0.00002 -0.00823 -0.03414 -0.04245 1.10222 D30 -0.94242 -0.00101 -0.01117 -0.03361 -0.04469 -0.98711 D31 1.22223 0.00264 0.04615 0.03496 0.08120 1.30343 D32 -3.03440 -0.00104 0.01522 0.03838 0.05357 -2.98083 D33 -0.94308 0.00189 0.03741 0.04074 0.07810 -0.86499 D34 -1.05024 -0.00330 -0.04306 -0.02659 -0.07016 -1.12039 D35 -3.11139 -0.00023 -0.02522 -0.02880 -0.05395 3.11784 D36 1.06987 0.00049 -0.02052 -0.03361 -0.05369 1.01617 D37 -2.91877 0.00153 0.03016 0.03104 0.06122 -2.85755 D38 -0.65819 -0.00135 0.02110 0.03663 0.05783 -0.60036 D39 1.29409 0.00407 0.05063 0.02631 0.07739 1.37148 D40 2.86789 0.00102 -0.01382 -0.00664 -0.02045 2.84744 D41 0.73087 0.00115 -0.00992 -0.00741 -0.01717 0.71370 D42 -1.31205 0.00124 -0.00858 -0.00604 -0.01469 -1.32673 D43 1.23322 0.00086 0.00814 -0.03528 -0.02704 1.20619 D44 -0.88915 -0.00117 -0.00507 -0.03950 -0.04407 -0.93322 D45 -3.00575 0.00099 0.02506 -0.03877 -0.01383 -3.01957 D46 -1.85043 0.00114 0.01867 -0.01638 0.00207 -1.84836 D47 2.31039 -0.00089 0.00546 -0.02060 -0.01497 2.29542 D48 0.19379 0.00127 0.03559 -0.01987 0.01528 0.20906 D49 -0.03441 0.00193 0.04145 -0.01535 0.02601 -0.00840 D50 3.10798 0.00116 0.01071 0.03463 0.04515 -3.13005 D51 3.04987 0.00122 0.03056 -0.03398 -0.00355 3.04632 D52 -0.09092 0.00045 -0.00018 0.01600 0.01559 -0.07533 D53 3.12921 -0.00018 -0.00539 -0.01821 -0.02418 3.10503 D54 -0.00067 -0.00070 -0.01108 -0.01919 -0.03048 -0.03115 D55 0.04400 0.00087 0.00588 0.00005 0.00577 0.04977 D56 -3.08588 0.00035 0.00019 -0.00093 -0.00053 -3.08641 D57 -3.05132 -0.00139 -0.02922 0.02297 -0.00647 -3.05779 D58 0.08952 -0.00069 -0.00118 -0.02363 -0.02474 0.06478 D59 0.07767 -0.00182 -0.03476 0.01866 -0.01613 0.06154 D60 -3.06468 -0.00111 -0.00672 -0.02794 -0.03440 -3.09907 D61 3.10566 0.00004 0.00364 0.00601 0.00986 3.11551 D62 -0.03486 -0.00027 -0.00178 0.01406 0.01249 -0.02236 D63 -0.02329 0.00050 0.00926 0.01032 0.01969 -0.00360 D64 3.11938 0.00019 0.00384 0.01837 0.02233 -3.14148 D65 1.17203 -0.00045 0.10251 -0.11045 -0.00783 1.16420 D66 -3.07690 0.00211 0.10669 -0.11272 -0.00619 -3.08309 D67 -0.93987 0.00066 0.09597 -0.11144 -0.01554 -0.95540 D68 -3.01108 -0.00151 0.08207 -0.09013 -0.00794 -3.01903 D69 -0.97683 0.00105 0.08625 -0.09239 -0.00630 -0.98313 D70 1.16020 -0.00040 0.07553 -0.09112 -0.01564 1.14456 D71 -0.95252 -0.00092 0.09618 -0.09070 0.00570 -0.94682 D72 1.08174 0.00164 0.10036 -0.09297 0.00734 1.08908 D73 -3.06441 0.00019 0.08964 -0.09169 -0.00200 -3.06642 D74 2.42409 -0.00096 -0.05444 -0.04791 -0.10243 2.32166 D75 0.30583 0.00262 -0.01950 -0.05193 -0.07169 0.23414 D76 -1.74280 0.00342 -0.01260 -0.06448 -0.07720 -1.82000 D77 -1.70316 -0.00204 -0.05280 -0.04496 -0.09779 -1.80095 D78 2.46176 0.00154 -0.01786 -0.04898 -0.06705 2.39471 D79 0.41313 0.00234 -0.01096 -0.06153 -0.07255 0.34057 D80 0.44973 -0.00616 -0.09938 -0.03869 -0.13807 0.31166 D81 -1.66854 -0.00258 -0.06444 -0.04270 -0.10733 -1.77587 D82 2.56602 -0.00178 -0.05754 -0.05525 -0.11284 2.45318 D83 -2.66134 0.00261 0.01991 -0.02613 -0.00621 -2.66755 D84 -0.50694 -0.00179 -0.01118 -0.02028 -0.03159 -0.53853 D85 1.51679 -0.00335 -0.02341 -0.01488 -0.03837 1.47842 D86 1.50968 0.00588 0.03754 -0.03314 0.00447 1.51415 D87 -2.61911 0.00147 0.00645 -0.02730 -0.02091 -2.64002 D88 -0.59538 -0.00009 -0.00578 -0.02190 -0.02769 -0.62307 D89 -0.61884 0.00449 0.03591 -0.03110 0.00477 -0.61407 D90 1.53556 0.00009 0.00482 -0.02525 -0.02061 1.51495 D91 -2.72390 -0.00147 -0.00740 -0.01986 -0.02739 -2.75129 D92 0.13841 0.00347 0.04513 0.04336 0.08846 0.22686 D93 -2.00180 0.00118 0.04801 0.04395 0.09146 -1.91034 D94 2.23993 0.00382 0.05963 0.04167 0.10130 2.34123 D95 2.25983 0.00133 0.01401 0.04381 0.05774 2.31757 D96 0.11962 -0.00096 0.01689 0.04441 0.06074 0.18036 D97 -1.92183 0.00168 0.02851 0.04212 0.07058 -1.85126 D98 -1.93519 -0.00141 -0.00256 0.05368 0.05107 -1.88411 D99 2.20779 -0.00371 0.00031 0.05427 0.05408 2.26187 D100 0.16634 -0.00106 0.01194 0.05198 0.06392 0.23025 D101 3.12648 -0.00027 -0.00150 0.01108 0.00980 3.13629 D102 -0.01721 0.00002 -0.00013 0.00413 0.00407 -0.01314 D103 -0.01622 0.00005 0.00404 0.00275 0.00702 -0.00921 D104 3.12327 0.00034 0.00541 -0.00420 0.00129 3.12456 D105 0.01050 -0.00016 -0.00621 -0.00955 -0.01592 -0.00542 D106 -3.12897 -0.00045 -0.00756 -0.00254 -0.01005 -3.13903 D107 3.14056 0.00022 -0.00121 -0.00864 -0.00995 3.13061 D108 0.00108 -0.00007 -0.00255 -0.00163 -0.00408 -0.00300 Item Value Threshold Converged? Maximum Force 0.101713 0.002500 NO RMS Force 0.021909 0.001667 NO Maximum Displacement 0.397643 0.010000 NO RMS Displacement 0.074486 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.871120 0.000000 3 P 2.858615 4.658625 0.000000 4 O 1.551816 1.559901 3.251087 0.000000 5 O 1.559716 3.995102 1.559865 2.456096 0.000000 6 O 3.283475 1.538293 4.982307 2.459305 4.471205 7 O 1.535870 3.289749 3.324179 2.459320 2.486760 8 O 3.341460 1.540031 5.716424 2.481882 4.706723 9 O 3.983517 5.982607 1.539215 4.500337 2.438469 10 O 3.346980 4.159132 1.534186 2.987532 2.454448 11 O 8.176373 7.245003 9.390182 7.998933 9.203251 12 O 7.549186 5.773873 8.876343 6.902206 8.667837 13 O 4.807713 4.324740 6.537960 4.833849 6.004365 14 O 1.464701 3.576104 4.010515 2.536360 2.477383 15 O 4.009625 1.466094 5.143784 2.477321 4.794342 16 O 3.464441 5.160468 1.469302 3.963231 2.540834 17 O 6.850079 6.492689 9.085985 7.099782 8.222521 18 O 8.506750 9.537222 10.264713 9.461868 9.434800 19 N 6.392930 6.533936 8.051989 6.823726 7.480215 20 N 7.408443 7.852393 9.433935 8.070744 8.575343 21 C 4.525784 2.622778 6.337200 3.796907 5.806655 22 C 6.072119 5.726809 7.581705 6.202291 7.161722 23 C 5.169239 3.893521 6.720090 4.753275 6.340447 24 C 7.184750 6.260488 8.744491 7.047400 8.353312 25 C 6.641242 5.174667 8.263863 6.201095 7.866833 26 C 6.767774 6.832585 8.789712 7.216582 8.005532 27 C 7.696443 8.538127 9.445369 8.541929 8.675754 28 C 6.657475 7.278453 7.991001 7.307386 7.527076 29 C 7.298435 8.232914 8.688043 8.140947 8.121037 30 H 2.136632 4.224495 3.532486 3.327617 2.738519 31 H 3.528053 2.142333 5.874950 2.725434 4.774606 32 H 4.215383 4.754446 2.129280 3.762735 3.325271 33 H 4.254163 6.562116 2.132830 5.039956 2.718770 34 H 8.699431 7.998331 9.918386 8.663565 9.708112 35 H 7.403457 5.324795 8.744894 6.580753 8.529374 36 H 7.899505 8.271024 10.096138 8.547057 9.133037 37 H 5.298148 2.939125 6.892144 4.314235 6.490007 38 H 4.678576 2.900298 6.872256 4.087585 6.113086 39 H 6.253508 6.051558 7.352375 6.395069 7.149326 40 H 5.306333 4.111529 6.383263 4.831256 6.262356 41 H 7.773467 6.863295 9.554329 7.694843 9.031738 42 H 6.824045 5.210479 8.738647 6.358067 8.174226 43 H 6.610413 7.274566 7.581389 7.224567 7.317774 44 H 7.733254 8.915918 8.859087 8.680107 8.386182 6 7 8 9 10 6 O 0.000000 7 O 2.939367 0.000000 8 O 2.442910 3.866568 0.000000 9 O 6.463661 4.633551 6.919335 0.000000 10 O 4.720899 4.016758 5.392540 2.424048 0.000000 11 O 5.730383 6.897927 7.648228 10.878137 9.524281 12 O 4.454873 6.640585 6.195962 10.415314 8.614616 13 O 2.900962 3.597765 4.607660 8.004856 6.815817 14 O 4.160829 2.529935 3.401084 4.802372 4.550596 15 O 2.539304 4.554171 2.526197 6.373497 4.214199 16 O 5.039931 3.243461 6.306598 2.513394 2.539375 17 O 5.376563 5.808578 6.074260 10.437342 9.505412 18 O 8.525181 7.320101 9.247199 11.255235 11.256111 19 N 5.194771 5.011683 6.611845 9.389317 8.644451 20 N 6.761507 6.223257 7.516268 10.627923 10.174715 21 C 1.396099 3.986157 2.989145 7.833454 6.085649 22 C 4.259074 4.725308 6.012190 9.021904 7.953580 23 C 2.395972 4.195569 4.365618 8.247388 6.678190 24 C 4.789219 5.972700 6.472930 10.236924 8.908934 25 C 3.782407 5.662404 5.413655 9.791953 8.188653 26 C 5.639068 5.555267 6.592385 10.096373 9.370411 27 C 7.441252 6.429790 8.339986 10.538005 10.349762 28 C 5.977924 5.185241 7.481707 9.219030 8.775929 29 C 7.043494 5.894513 8.294026 9.789556 9.620837 30 H 3.802219 0.940402 4.703079 4.679926 4.513795 31 H 3.311704 4.356802 0.940837 6.924442 5.516030 32 H 5.200732 4.712519 6.094883 2.806106 0.940564 33 H 6.964273 4.798588 7.392426 0.941073 3.296664 34 H 6.478032 7.347467 8.343507 11.371520 10.172039 35 H 4.169459 6.671320 5.749694 10.275540 8.332727 36 H 7.276683 6.835433 7.760186 11.267419 10.813355 37 H 2.045537 4.909097 3.389552 8.380275 6.413038 38 H 2.047997 4.240149 2.666529 8.314801 6.707816 39 H 4.550286 4.826189 6.577651 8.776860 7.748804 40 H 2.613524 4.289837 4.917868 7.917835 6.281658 41 H 5.474315 6.602878 6.849471 11.028141 9.759095 42 H 3.998057 5.987946 5.144663 10.247608 8.638898 43 H 5.937002 5.083600 7.690264 8.803859 8.365290 44 H 7.756193 6.324885 9.060855 9.856091 9.899776 11 12 13 14 15 11 O 0.000000 12 O 2.620576 0.000000 13 O 3.505591 3.581524 0.000000 14 O 8.932650 8.338058 5.439870 0.000000 15 O 7.929590 6.108200 5.425601 4.773987 0.000000 16 O 8.584663 8.394889 6.037857 4.732842 5.746384 17 O 4.267220 4.937619 3.036685 6.890239 7.681089 18 O 7.084602 8.776830 6.056927 8.350103 10.929258 19 N 3.433531 4.878616 2.340650 6.787037 7.727791 20 N 5.337999 6.717438 4.209899 7.352337 9.179822 21 C 4.785837 3.281026 2.426242 5.205803 3.378143 22 C 2.464432 3.557938 1.426986 6.695814 6.758651 23 C 3.356897 2.472187 1.427057 5.950998 4.684704 24 C 1.420673 2.463919 2.396995 7.796494 7.090737 25 C 2.453243 1.417642 2.346412 7.295826 5.829050 26 C 4.191296 5.371175 2.988753 6.886021 8.085283 27 C 5.924556 7.585692 4.876544 7.685572 9.894688 28 C 4.211100 5.951268 3.295560 7.092762 8.500427 29 C 5.391011 7.204851 4.451941 7.533234 9.535555 30 H 7.100105 7.168144 3.901000 2.852434 5.491414 31 H 8.581916 7.109775 5.494591 3.320282 2.851176 32 H 9.707031 8.781803 7.253681 5.470440 4.615136 33 H 11.150561 10.876542 8.243207 4.910473 7.096670 34 H 0.972451 3.564317 3.994614 9.397547 8.769757 35 H 3.586466 0.972763 3.956135 8.187982 5.481178 36 H 5.999911 7.224536 4.880983 7.685258 9.603307 37 H 5.047320 3.014758 3.359046 6.022123 3.205755 38 H 5.139693 3.758073 2.631814 5.051369 3.813545 39 H 2.412079 3.785808 2.058902 7.058222 6.992268 40 H 3.383808 2.572525 2.081337 6.306783 4.712474 41 H 2.055886 3.101997 3.036524 8.214374 7.749371 42 H 3.251525 2.063892 2.799671 7.286136 5.890891 43 H 4.146028 5.922531 3.435927 7.237695 8.412943 44 H 6.125050 8.040120 5.280466 7.998023 10.212378 16 17 18 19 20 16 O 0.000000 17 O 8.688543 0.000000 18 O 9.613069 4.485503 0.000000 19 N 7.333723 2.303839 4.018564 0.000000 20 N 8.877135 2.235746 2.252531 2.334219 0.000000 21 C 6.263093 4.556526 8.246621 4.697027 6.264123 22 C 6.871253 2.809299 5.461570 1.443573 3.671513 23 C 6.308511 3.911127 7.411940 3.555016 5.458971 24 C 8.095060 2.999400 6.377726 2.579387 4.399359 25 C 7.809990 3.601653 7.510317 3.663679 5.410790 26 C 8.242500 1.222921 3.530562 1.384707 1.362417 27 C 8.761974 3.524157 1.225849 2.794275 1.371902 28 C 7.111371 3.523445 3.534801 1.374013 2.669841 29 C 7.838708 4.017090 2.346403 2.395381 2.363764 30 H 3.247540 5.887621 6.789424 4.885325 5.954155 31 H 6.651934 6.809297 9.818543 7.421496 8.173644 32 H 2.760577 10.066076 11.844261 9.091151 10.755740 33 H 2.791793 10.533086 10.974397 9.425630 10.530056 34 H 9.042336 4.284580 6.583700 3.304875 5.011373 35 H 8.402617 5.435033 9.446328 5.562207 7.339091 36 H 9.637762 2.412101 2.449031 3.218518 0.989295 37 H 6.869902 5.344057 9.233773 5.575841 7.190249 38 H 6.903421 4.010487 7.889834 4.648749 5.844177 39 H 6.469278 3.869927 5.898140 2.069445 4.401252 40 H 5.833940 4.837142 7.973163 4.041985 6.167670 41 H 8.961211 2.430208 6.019489 2.692601 3.956120 42 H 8.429810 3.265297 7.552897 4.011004 5.344833 43 H 6.561732 4.369500 4.418935 2.077538 3.724144 44 H 7.920200 5.069027 2.637738 3.349594 3.324676 21 22 23 24 25 21 C 0.000000 22 C 3.639405 0.000000 23 C 1.522127 2.286885 0.000000 24 C 3.776210 1.556859 2.437073 0.000000 25 C 2.564970 2.430000 1.545933 1.548144 0.000000 26 C 5.017746 2.454675 4.147955 3.113189 4.050641 27 C 7.121557 4.237026 6.219927 5.194940 6.327814 28 C 5.720381 2.437856 4.554402 3.699970 4.846926 29 C 6.840388 3.699146 5.785489 4.864086 6.046364 30 H 4.732576 4.828719 4.728866 6.216120 6.128576 31 H 3.924892 6.899360 5.304893 7.389448 6.339301 32 H 6.507216 8.315850 7.013846 9.214922 8.488631 33 H 8.305044 9.195014 8.633974 10.496058 10.169849 34 H 5.577478 2.720976 4.125233 1.935411 3.272771 35 H 2.994118 4.234298 2.652460 3.287548 1.936425 36 H 6.720727 4.453581 6.056490 4.998046 5.909565 37 H 1.097889 4.397846 2.145295 4.215412 2.768913 38 H 1.095206 3.834258 2.146941 3.931703 2.820175 39 H 4.119847 1.099540 2.673925 2.128994 2.977707 40 H 2.151315 2.674004 1.100576 2.891194 2.171485 41 H 4.373073 2.209240 3.240967 1.090982 2.173244 42 H 2.648774 3.049175 2.174988 2.161464 1.098323 43 H 5.796916 2.589242 4.551748 3.890084 4.976318 44 H 7.670070 4.538492 6.599843 5.744326 6.940872 26 27 28 29 30 26 C 0.000000 27 C 2.439899 0.000000 28 C 2.384274 2.391880 0.000000 29 C 2.796821 1.424159 1.350449 0.000000 30 H 5.458336 5.975155 4.828827 5.386035 0.000000 31 H 7.335285 8.978735 8.251279 8.988377 5.153954 32 H 9.908081 10.904933 9.191131 10.091414 5.184903 33 H 10.112590 10.338250 9.144972 9.596915 4.664935 34 H 4.036476 5.482558 3.909232 4.956949 7.437864 35 H 5.979442 8.260640 6.667681 7.919036 7.302157 36 H 2.007159 2.026990 3.659078 3.260390 6.601227 37 H 5.899557 8.093395 6.633749 7.802919 5.704468 38 H 4.660792 6.831104 5.780914 6.769618 4.938650 39 H 3.343846 4.686888 2.484516 3.833502 4.868682 40 H 4.893421 6.762050 4.808846 6.114161 4.811141 41 H 2.753348 4.916002 3.910957 4.866636 6.808333 42 H 4.022495 6.434741 5.321489 6.391604 6.488206 43 H 3.320837 3.355469 1.054887 2.087488 4.715227 44 H 3.849337 2.147911 2.100940 1.052735 5.702464 31 32 33 34 35 31 H 0.000000 32 H 6.266238 0.000000 33 H 7.393528 3.699036 0.000000 34 H 9.265917 10.371635 11.575707 0.000000 35 H 6.628885 8.495021 10.801191 4.531899 0.000000 36 H 8.359046 11.437806 11.164395 5.682259 7.797855 37 H 4.259076 6.735500 8.938730 5.929965 2.429295 38 H 3.562946 7.232952 8.729479 5.846574 3.501254 39 H 7.469972 8.009728 8.948926 2.638158 4.504277 40 H 5.839706 6.485984 8.344999 4.195122 2.765717 41 H 7.728618 10.123776 11.250645 2.214612 3.868705 42 H 6.023364 9.017492 10.622662 3.948108 2.278250 43 H 8.480597 8.692714 8.746246 3.896287 6.645239 44 H 9.730361 10.337887 9.585270 5.643257 8.768088 36 37 38 39 40 36 H 0.000000 37 H 7.618259 0.000000 38 H 6.159966 1.784239 0.000000 39 H 5.275148 4.798915 4.550460 0.000000 40 H 6.862152 2.505366 3.053732 2.598028 0.000000 41 H 4.394294 4.817578 4.269582 2.980498 3.881533 42 H 5.670651 2.816320 2.487985 3.829531 3.051491 43 H 4.713241 6.659309 6.048906 2.172977 4.559101 44 H 4.145293 8.637680 7.668573 4.478028 6.811734 41 42 43 44 41 H 0.000000 42 H 2.272766 0.000000 43 H 4.342550 5.634236 0.000000 44 H 5.818469 7.359976 2.425365 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 2.665271 -0.886480 0.958743 2 15 0 2.165100 1.938325 1.075513 3 15 0 4.417042 -1.421536 -1.235954 4 8 0 2.978012 0.628586 0.836668 5 8 0 3.839156 -1.582851 0.203909 6 8 0 0.890208 1.777910 0.229781 7 8 0 1.398154 -1.115210 0.121489 8 8 0 1.683605 1.890044 2.537541 9 8 0 5.657143 -2.333309 -1.237572 10 8 0 4.996223 -0.001387 -1.274091 11 8 0 -4.255959 2.023257 -2.279016 12 8 0 -2.678997 3.909255 -1.371479 13 8 0 -1.720186 0.628875 -0.300449 14 8 0 2.593074 -1.380957 2.335561 15 8 0 2.992088 3.104353 0.750086 16 8 0 3.459285 -1.741164 -2.303374 17 8 0 -4.070281 0.198616 1.573954 18 8 0 -5.201914 -4.118358 1.123531 19 7 0 -3.571399 -0.796356 -0.443178 20 7 0 -4.661393 -1.937039 1.277094 21 6 0 -0.307521 2.477789 0.386969 22 6 0 -2.943160 0.381400 -0.992823 23 6 0 -1.348011 1.972984 -0.602690 24 6 0 -3.740511 1.718575 -0.990686 25 6 0 -2.680007 2.755699 -0.547454 26 6 0 -4.100499 -0.776315 0.836300 27 6 0 -4.687446 -3.133345 0.606057 28 6 0 -3.554455 -1.973183 -1.152193 29 6 0 -4.084758 -3.123627 -0.684253 30 1 0 1.144644 -2.006118 -0.040908 31 1 0 2.340154 1.812929 3.206997 32 1 0 5.297099 0.309574 -2.109218 33 1 0 5.499962 -3.256942 -1.149181 34 1 0 -5.009565 1.425584 -2.422284 35 1 0 -2.004472 4.510301 -1.010884 36 1 0 -5.072229 -1.911138 2.176675 37 1 0 -0.136140 3.547179 0.206984 38 1 0 -0.687347 2.346047 1.405719 39 1 0 -2.711434 0.184804 -2.049536 40 1 0 -0.936621 2.033250 -1.621706 41 1 0 -4.560593 1.702059 -0.271356 42 1 0 -2.892782 3.044982 0.490504 43 1 0 -3.095927 -1.953242 -2.102005 44 1 0 -4.055053 -4.011294 -1.249423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1835442 0.0768712 0.0648911 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3814.3073414546 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.08381127 A.U. after 13 cycles Convg = 0.5942D-08 -V/T = 2.0061 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.057993237 RMS 0.012548288 Step number 4 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00231 0.00288 0.00951 0.01329 0.01335 Eigenvalues --- 0.01352 0.02007 0.02459 0.02524 0.02576 Eigenvalues --- 0.02626 0.02661 0.02666 0.02738 0.02807 Eigenvalues --- 0.02855 0.02994 0.03618 0.04249 0.04747 Eigenvalues --- 0.05014 0.05159 0.05219 0.05246 0.05268 Eigenvalues --- 0.05303 0.05312 0.05369 0.05443 0.05466 Eigenvalues --- 0.05479 0.05485 0.05525 0.05913 0.05934 Eigenvalues --- 0.05988 0.06169 0.07814 0.08696 0.10332 Eigenvalues --- 0.11649 0.13357 0.13921 0.14173 0.14249 Eigenvalues --- 0.14311 0.14791 0.14908 0.15058 0.15235 Eigenvalues --- 0.15322 0.15497 0.15577 0.15972 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16492 0.17301 0.19556 0.19875 Eigenvalues --- 0.21876 0.21919 0.21935 0.21973 0.22066 Eigenvalues --- 0.22127 0.22153 0.22356 0.23435 0.24541 Eigenvalues --- 0.24771 0.24929 0.25000 0.25005 0.25154 Eigenvalues --- 0.25386 0.25678 0.26980 0.27692 0.27958 Eigenvalues --- 0.33629 0.33895 0.34231 0.34298 0.34305 Eigenvalues --- 0.34621 0.37844 0.38101 0.41296 0.41479 Eigenvalues --- 0.41627 0.48493 0.48829 0.49183 0.50817 Eigenvalues --- 0.51212 0.51392 0.53783 0.55760 0.56641 Eigenvalues --- 0.61016 0.61404 0.63020 0.68356 0.76941 Eigenvalues --- 0.77112 0.77174 0.80093 0.91897 0.92890 Eigenvalues --- 0.93550 0.94457 0.94977 0.95700 0.96892 Eigenvalues --- 0.98077 0.98946 0.99960 1.00104 1.00172 Eigenvalues --- 1.029881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.763 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.32380 -1.32380 Cosine: 0.763 > 0.500 Length: 1.309 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.21679214 RMS(Int)= 0.00745025 Iteration 2 RMS(Cart)= 0.02012363 RMS(Int)= 0.00080197 Iteration 3 RMS(Cart)= 0.00012463 RMS(Int)= 0.00080022 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00080022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93251 0.04811 0.05042 0.00164 0.05207 2.98457 R2 2.94744 0.05519 0.05486 0.00309 0.05795 3.00539 R3 2.90237 0.04942 0.04866 0.00607 0.05472 2.95710 R4 2.76788 0.01194 0.00502 -0.00128 0.00374 2.77162 R5 2.94779 0.05799 0.05775 0.00331 0.06106 3.00884 R6 2.90695 0.04111 0.04319 0.00409 0.04728 2.95423 R7 2.91024 0.05443 0.05281 0.00774 0.06056 2.97079 R8 2.77052 0.01272 0.00532 -0.00149 0.00383 2.77435 R9 2.94772 0.05375 0.05612 0.00325 0.05938 3.00709 R10 2.90870 0.05624 0.05225 0.00675 0.05900 2.96770 R11 2.89919 0.05035 0.04971 0.00532 0.05503 2.95422 R12 2.77658 0.01378 0.00727 -0.00170 0.00557 2.78215 R13 2.63825 0.02386 0.03754 0.00234 0.03988 2.67813 R14 1.77710 0.03057 0.02952 0.00086 0.03037 1.80748 R15 1.77792 0.03071 0.02997 0.00059 0.03056 1.80848 R16 1.77837 0.03016 0.02979 0.00043 0.03023 1.80860 R17 1.77741 0.03030 0.02987 0.00045 0.03032 1.80773 R18 2.68468 -0.00105 -0.00763 0.00061 -0.00702 2.67766 R19 1.83767 -0.00261 -0.00408 0.00028 -0.00380 1.83387 R20 2.67896 -0.00128 -0.01004 0.00118 -0.00887 2.67009 R21 1.83826 -0.00294 -0.00405 0.00013 -0.00393 1.83433 R22 2.69661 -0.00363 -0.00927 -0.00340 -0.01252 2.68409 R23 2.69675 -0.00204 -0.00250 -0.00136 -0.00282 2.69393 R24 2.31099 0.00230 -0.00594 0.00052 -0.00542 2.30557 R25 2.31652 0.00260 -0.00513 -0.00211 -0.00724 2.30928 R26 2.72796 0.00303 0.01552 -0.00393 0.01159 2.73955 R27 2.61672 0.01408 0.02394 -0.00277 0.02125 2.63797 R28 2.59651 0.01189 0.01439 -0.00184 0.01247 2.60898 R29 2.57460 0.02097 0.02247 -0.00000 0.02265 2.59725 R30 2.59252 0.02755 0.03436 0.00261 0.03706 2.62958 R31 1.86950 0.02276 0.02712 -0.00113 0.02599 1.89549 R32 2.87640 -0.00444 -0.01709 0.00462 -0.01248 2.86393 R33 2.07471 0.00064 0.00224 -0.00204 0.00020 2.07491 R34 2.06964 0.00069 -0.00081 0.00052 -0.00030 2.06934 R35 2.94204 0.00018 0.00407 0.00454 0.00792 2.94996 R36 2.07783 -0.00032 -0.00060 -0.00012 -0.00072 2.07711 R37 2.92139 0.00081 -0.00014 -0.00041 -0.00036 2.92103 R38 2.07979 0.00065 0.00104 -0.00025 0.00079 2.08057 R39 2.92557 -0.00178 0.00562 -0.00499 0.00003 2.92560 R40 2.06166 0.00090 -0.00146 0.00355 0.00209 2.06374 R41 2.07553 0.00066 0.00218 -0.00082 0.00135 2.07688 R42 2.69127 0.02406 0.03400 0.00098 0.03488 2.72615 R43 2.55198 0.00235 -0.00334 0.00042 -0.00309 2.54888 R44 1.99345 0.02264 0.03132 -0.00072 0.03059 2.02404 R45 1.98938 0.02166 0.03088 -0.00093 0.02995 2.01933 A1 1.81950 -0.00628 -0.02723 0.00097 -0.02831 1.79119 A2 1.84292 -0.01146 -0.04487 0.00340 -0.04303 1.79990 A3 1.99707 0.00380 0.02829 -0.00796 0.02097 2.01804 A4 1.86567 -0.00132 -0.02236 0.00816 -0.01661 1.84906 A5 1.91908 0.00330 0.01789 -0.00387 0.01413 1.93321 A6 2.00588 0.00990 0.04047 0.00051 0.04131 2.04718 A7 1.83398 -0.00843 -0.03120 0.00138 -0.03201 1.80198 A8 1.85664 -0.00247 -0.02366 0.00573 -0.02045 1.83619 A9 1.91754 0.00271 0.02008 -0.00941 0.01105 1.92859 A10 1.83336 -0.00923 -0.04651 0.01241 -0.03600 1.79735 A11 2.01351 0.00701 0.03736 -0.00504 0.03286 2.04636 A12 1.99547 0.00817 0.03586 -0.00332 0.03294 2.02841 A13 1.81130 -0.00370 -0.02848 0.00572 -0.02458 1.78672 A14 1.83230 -0.01104 -0.03827 0.00013 -0.03964 1.79266 A15 1.98953 -0.00047 0.01625 -0.00964 0.00723 1.99676 A16 1.81744 -0.00336 -0.02877 0.01080 -0.02008 1.79736 A17 1.97746 0.00859 0.03016 0.00238 0.03254 2.01000 A18 2.01462 0.00764 0.03844 -0.00685 0.03168 2.04630 A19 2.34995 0.01241 0.02898 -0.00146 0.02751 2.37746 A20 2.31771 0.01168 0.02550 -0.00563 0.01986 2.33758 A21 2.21034 -0.00315 -0.02151 -0.01434 -0.03584 2.17450 A22 2.04612 -0.00137 -0.02902 -0.00655 -0.03557 2.01055 A23 2.04868 -0.00127 -0.02783 -0.00649 -0.03431 2.01437 A24 2.03389 -0.00146 -0.03090 -0.00606 -0.03697 1.99693 A25 2.03630 -0.00288 -0.03197 -0.00726 -0.03923 1.99707 A26 1.85768 0.00243 0.00924 0.00293 0.01217 1.86984 A27 1.86272 0.00258 0.01237 0.00067 0.01304 1.87576 A28 1.85886 -0.00358 0.00090 0.00541 0.00401 1.86287 A29 2.10169 -0.00873 -0.01335 -0.01326 -0.02676 2.07493 A30 2.09086 0.00103 -0.00033 0.01003 0.00943 2.10029 A31 2.08738 0.00768 0.01224 0.00336 0.01551 2.10289 A32 2.20493 0.00718 0.02863 -0.00274 0.02626 2.23119 A33 2.02958 -0.00471 -0.01952 0.00286 -0.01687 2.01271 A34 2.04847 -0.00247 -0.00922 -0.00011 -0.00953 2.03894 A35 1.92515 -0.00257 -0.01265 -0.00129 -0.01395 1.91120 A36 1.91338 0.00016 0.00394 -0.01305 -0.00913 1.90425 A37 1.91980 0.00099 -0.00659 0.00502 -0.00147 1.91833 A38 1.89986 0.00010 0.00443 -0.00184 0.00243 1.90228 A39 1.90480 0.00162 0.00857 0.00756 0.01602 1.92082 A40 1.90054 -0.00027 0.00272 0.00367 0.00623 1.90677 A41 1.90681 -0.00060 -0.00278 -0.00654 -0.00780 1.89901 A42 1.86431 0.00307 0.01706 0.00418 0.01839 1.88270 A43 1.89304 0.00076 0.01854 -0.00001 0.01842 1.91146 A44 2.06841 -0.00402 -0.01010 -0.01800 -0.02690 2.04151 A45 1.88785 -0.00075 -0.01812 0.00796 -0.01063 1.87722 A46 1.83674 0.00196 -0.00085 0.01406 0.01237 1.84911 A47 1.93151 -0.00331 -0.01004 -0.00487 -0.01446 1.91705 A48 1.81790 0.00267 0.00700 -0.00663 -0.00102 1.81689 A49 1.92320 0.00041 0.00735 0.00251 0.01032 1.93353 A50 1.97995 0.00009 -0.00122 0.00207 0.00159 1.98154 A51 1.90532 0.00159 0.00491 0.00472 0.00935 1.91467 A52 1.90437 -0.00144 -0.00782 0.00185 -0.00593 1.89844 A53 1.94849 0.00031 -0.01251 0.00489 -0.00736 1.94113 A54 1.94389 -0.00104 -0.01244 0.00172 -0.00959 1.93430 A55 1.90545 0.00236 0.02533 -0.00051 0.02420 1.92965 A56 1.79768 -0.00129 -0.00454 0.00084 -0.00740 1.79028 A57 1.95291 -0.00099 -0.00569 -0.00067 -0.00485 1.94806 A58 1.91377 0.00039 0.00817 -0.00639 0.00252 1.91630 A59 1.97209 0.00350 0.00910 0.00788 0.01820 1.99028 A60 1.95972 -0.00250 -0.01758 0.00407 -0.01249 1.94723 A61 1.91254 0.00144 0.01718 0.00547 0.02198 1.93452 A62 1.81399 -0.00176 -0.00529 -0.00653 -0.01460 1.79939 A63 1.91138 -0.00081 -0.00419 -0.00171 -0.00626 1.90512 A64 1.89052 -0.00015 -0.00057 -0.01063 -0.01045 1.88007 A65 2.16452 -0.00614 -0.00259 -0.00752 -0.01093 2.15358 A66 2.08773 0.01666 0.02843 0.00955 0.03707 2.12479 A67 2.03077 -0.01049 -0.02597 -0.00064 -0.02693 2.00385 A68 2.09691 0.00417 0.00634 -0.00051 0.00578 2.10269 A69 2.17189 0.00622 0.02210 -0.00103 0.02101 2.19291 A70 2.01437 -0.01039 -0.02845 0.00156 -0.02679 1.98759 A71 2.14837 0.00189 0.00303 -0.00159 0.00132 2.14969 A72 2.04181 -0.00628 -0.03220 0.00499 -0.02716 2.01465 A73 2.09299 0.00439 0.02920 -0.00340 0.02586 2.11885 A74 2.07823 0.00412 0.01157 -0.00102 0.01039 2.08862 A75 2.08586 -0.00318 -0.01416 0.00099 -0.01310 2.07276 A76 2.11907 -0.00093 0.00258 0.00009 0.00273 2.12180 D1 2.89187 -0.00378 -0.03510 0.00351 -0.02992 2.86195 D2 0.92893 0.00471 0.02286 -0.00727 0.01394 0.94287 D3 -1.29454 -0.00183 -0.01516 -0.00504 -0.02023 -1.31477 D4 -0.94693 0.00415 0.00261 -0.02980 -0.02813 -0.97507 D5 0.99960 -0.01184 -0.07134 -0.02238 -0.09284 0.90676 D6 -3.09539 0.00160 -0.02483 -0.01880 -0.04357 -3.13897 D7 2.96216 -0.00484 -0.02936 0.00999 -0.01782 2.94434 D8 1.03183 0.00768 0.03403 0.00407 0.03693 1.06877 D9 -1.10287 -0.00203 0.00139 0.00264 0.00364 -1.09923 D10 -0.93421 0.00402 -0.00005 -0.03357 -0.03475 -0.96896 D11 1.00417 -0.01081 -0.07865 -0.01682 -0.09437 0.90980 D12 -3.11043 -0.00076 -0.03774 -0.02289 -0.06059 3.11217 D13 2.79997 -0.00364 -0.03570 0.01276 -0.02109 2.77889 D14 0.84499 0.00614 0.02688 0.00089 0.02597 0.87096 D15 -1.36878 -0.00205 -0.00975 -0.00114 -0.01093 -1.37972 D16 1.00986 0.00744 0.03745 0.00280 0.03887 1.04873 D17 2.94868 -0.00683 -0.03119 0.01184 -0.01783 2.93085 D18 -1.10970 0.00069 0.00657 0.01266 0.01910 -1.09060 D19 3.04775 -0.00572 -0.03428 -0.00105 -0.03401 3.01374 D20 1.14502 0.00320 0.02498 -0.01501 0.00868 1.15370 D21 -1.07636 0.00212 -0.00673 0.00021 -0.00655 -1.08290 D22 1.14806 0.00673 0.04092 0.00892 0.04875 1.19681 D23 3.06179 -0.00779 -0.02433 0.01488 -0.00856 3.05323 D24 -1.01887 0.00478 0.02215 0.01552 0.03786 -0.98101 D25 -3.01442 -0.00044 -0.01145 0.02097 0.01103 -3.00339 D26 1.37050 0.00878 0.04788 0.01067 0.05743 1.42793 D27 -0.80845 -0.00453 0.00667 0.00385 0.01013 -0.79832 D28 -3.08914 -0.00167 -0.03306 -0.02611 -0.05917 3.13487 D29 1.10222 -0.00028 -0.03315 -0.01480 -0.04803 1.05419 D30 -0.98711 -0.00066 -0.03490 -0.01431 -0.04913 -1.03624 D31 1.30343 0.00182 0.06342 0.02800 0.09283 1.39626 D32 -2.98083 -0.00023 0.04184 0.03308 0.07358 -2.90725 D33 -0.86499 0.00117 0.06100 0.02584 0.08676 -0.77822 D34 -1.12039 -0.00225 -0.05479 -0.03890 -0.09495 -1.21535 D35 3.11784 -0.00066 -0.04213 -0.03869 -0.07984 3.03801 D36 1.01617 0.00017 -0.04194 -0.03167 -0.07333 0.94284 D37 -2.85755 0.00236 0.04782 0.06626 0.11445 -2.74310 D38 -0.60036 -0.00095 0.04517 0.04212 0.08814 -0.51222 D39 1.37148 0.00317 0.06044 0.06039 0.12116 1.49264 D40 2.84744 0.00075 -0.01597 0.00319 -0.01298 2.83446 D41 0.71370 0.00080 -0.01341 0.00733 -0.00663 0.70708 D42 -1.32673 0.00084 -0.01147 0.00758 -0.00401 -1.33075 D43 1.20619 0.00081 -0.02112 0.03887 0.01729 1.22348 D44 -0.93322 0.00019 -0.03442 0.05254 0.01900 -0.91422 D45 -3.01957 0.00095 -0.01080 0.03975 0.02897 -2.99060 D46 -1.84836 0.00076 0.00162 0.03698 0.03783 -1.81053 D47 2.29542 0.00014 -0.01169 0.05065 0.03955 2.33496 D48 0.20906 0.00091 0.01193 0.03786 0.04951 0.25858 D49 -0.00840 0.00234 0.02031 0.06438 0.08398 0.07557 D50 -3.13005 0.00013 0.03526 -0.01758 0.01758 -3.11247 D51 3.04632 0.00205 -0.00278 0.06660 0.06310 3.10941 D52 -0.07533 -0.00015 0.01217 -0.01536 -0.00330 -0.07863 D53 3.10503 -0.00025 -0.01888 0.00172 -0.01797 3.08706 D54 -0.03115 -0.00050 -0.02380 0.00152 -0.02269 -0.05383 D55 0.04977 0.00053 0.00451 0.00069 0.00502 0.05479 D56 -3.08641 0.00028 -0.00041 0.00049 0.00031 -3.08610 D57 -3.05779 -0.00179 -0.00506 -0.05609 -0.06199 -3.11978 D58 0.06478 0.00006 -0.01932 0.02185 0.00263 0.06742 D59 0.06154 -0.00199 -0.01260 -0.05570 -0.06889 -0.00735 D60 -3.09907 -0.00014 -0.02686 0.02224 -0.00427 -3.10334 D61 3.11551 -0.00003 0.00770 -0.00574 0.00208 3.11759 D62 -0.02236 -0.00029 0.00976 -0.01242 -0.00265 -0.02501 D63 -0.00360 0.00020 0.01538 -0.00617 0.00915 0.00554 D64 -3.14148 -0.00006 0.01744 -0.01284 0.00442 -3.13706 D65 1.16420 0.00038 -0.00612 0.10957 0.10389 1.26808 D66 -3.08309 0.00157 -0.00484 0.09924 0.09395 -2.98914 D67 -0.95540 0.00094 -0.01213 0.10646 0.09424 -0.86116 D68 -3.01903 -0.00094 -0.00620 0.09159 0.08581 -2.93321 D69 -0.98313 0.00025 -0.00492 0.08126 0.07587 -0.90725 D70 1.14456 -0.00038 -0.01222 0.08848 0.07616 1.22073 D71 -0.94682 -0.00026 0.00445 0.09934 0.10434 -0.84248 D72 1.08908 0.00093 0.00573 0.08900 0.09440 1.18348 D73 -3.06642 0.00029 -0.00156 0.09622 0.09469 -2.97173 D74 2.32166 -0.00041 -0.08000 -0.06803 -0.14857 2.17310 D75 0.23414 0.00143 -0.05599 -0.07296 -0.12952 0.10462 D76 -1.82000 0.00217 -0.06029 -0.06561 -0.12602 -1.94602 D77 -1.80095 -0.00152 -0.07637 -0.08639 -0.16303 -1.96398 D78 2.39471 0.00032 -0.05237 -0.09131 -0.14398 2.25073 D79 0.34057 0.00106 -0.05667 -0.08396 -0.14048 0.20010 D80 0.31166 -0.00354 -0.10783 -0.07636 -0.18423 0.12742 D81 -1.77587 -0.00170 -0.08383 -0.08129 -0.16519 -1.94105 D82 2.45318 -0.00096 -0.08813 -0.07394 -0.16168 2.29150 D83 -2.66755 0.00119 -0.00485 -0.05715 -0.06182 -2.72937 D84 -0.53853 -0.00107 -0.02467 -0.05207 -0.07669 -0.61522 D85 1.47842 -0.00249 -0.02997 -0.06839 -0.09860 1.37982 D86 1.51415 0.00344 0.00349 -0.04804 -0.04443 1.46972 D87 -2.64002 0.00119 -0.01633 -0.04295 -0.05930 -2.69932 D88 -0.62307 -0.00023 -0.02163 -0.05928 -0.08120 -0.70427 D89 -0.61407 0.00239 0.00372 -0.05685 -0.05319 -0.66726 D90 1.51495 0.00014 -0.01610 -0.05176 -0.06806 1.44689 D91 -2.75129 -0.00129 -0.02139 -0.06809 -0.08996 -2.84125 D92 0.22686 0.00205 0.06909 0.07420 0.14331 0.37017 D93 -1.91034 0.00032 0.07143 0.06657 0.13736 -1.77299 D94 2.34123 0.00217 0.07912 0.07643 0.15587 2.49710 D95 2.31757 0.00116 0.04509 0.08131 0.12589 2.44346 D96 0.18036 -0.00058 0.04744 0.07367 0.11993 0.30030 D97 -1.85126 0.00128 0.05512 0.08353 0.13845 -1.71280 D98 -1.88411 -0.00050 0.03989 0.07801 0.11747 -1.76664 D99 2.26187 -0.00223 0.04224 0.07038 0.11151 2.37338 D100 0.23025 -0.00038 0.04992 0.08024 0.13003 0.36028 D101 3.13629 -0.00026 0.00766 -0.01066 -0.00290 3.13338 D102 -0.01314 0.00000 0.00318 -0.00175 0.00139 -0.01175 D103 -0.00921 -0.00000 0.00548 -0.00366 0.00207 -0.00714 D104 3.12456 0.00027 0.00101 0.00525 0.00636 3.13091 D105 -0.00542 0.00002 -0.01244 0.00921 -0.00331 -0.00873 D106 -3.13903 -0.00025 -0.00785 0.00013 -0.00766 3.13650 D107 3.13061 0.00024 -0.00777 0.00944 0.00151 3.13212 D108 -0.00300 -0.00002 -0.00319 0.00036 -0.00283 -0.00583 Item Value Threshold Converged? Maximum Force 0.057993 0.002500 NO RMS Force 0.012548 0.001667 NO Maximum Displacement 0.853946 0.010000 NO RMS Displacement 0.225776 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.942902 0.000000 3 P 2.928015 4.723688 0.000000 4 O 1.579369 1.592211 3.308524 0.000000 5 O 1.590381 4.046495 1.591286 2.474258 0.000000 6 O 3.343532 1.563312 4.982835 2.473807 4.492037 7 O 1.564830 3.328121 3.348576 2.462852 2.518968 8 O 3.368984 1.572076 5.800140 2.513884 4.765017 9 O 4.042023 6.026480 1.570438 4.531716 2.463589 10 O 3.384688 4.147473 1.563308 2.993280 2.463931 11 O 8.160765 7.128123 9.138244 7.880167 9.093697 12 O 7.617002 5.718533 8.809595 6.877499 8.674133 13 O 4.970447 4.395421 6.615153 4.926248 6.142948 14 O 1.466679 3.679118 4.082858 2.578600 2.516827 15 O 4.077995 1.468122 5.221123 2.515509 4.837178 16 O 3.546797 5.268567 1.472252 4.054799 2.575999 17 O 7.261559 6.594927 9.398838 7.333083 8.646737 18 O 8.886316 9.638666 10.773776 9.703023 9.959181 19 N 6.648426 6.618999 8.265152 6.975201 7.756923 20 N 7.781903 7.933640 9.829475 8.286076 9.031503 21 C 4.594303 2.639679 6.356314 3.822543 5.848465 22 C 6.232819 5.782187 7.635694 6.282329 7.295241 23 C 5.263521 3.908191 6.712377 4.780485 6.390226 24 C 7.336034 6.296775 8.722182 7.103198 8.444018 25 C 6.753886 5.182657 8.247754 6.231599 7.928278 26 C 7.108320 6.905358 9.093356 7.404532 8.386511 27 C 8.051314 8.642718 9.884905 8.767300 9.142730 28 C 6.873535 7.366131 8.232740 7.450202 7.796135 29 C 7.559117 8.321038 9.035586 8.312694 8.479071 30 H 2.153579 4.280175 3.535770 3.340313 2.759789 31 H 3.532979 2.163018 5.972928 2.746869 4.828932 32 H 4.263721 4.744942 2.143765 3.783793 3.343361 33 H 4.306631 6.620993 2.150536 5.075908 2.740041 34 H 8.777822 7.950843 9.746878 8.625972 9.695112 35 H 7.509515 5.306369 8.760411 6.604160 8.588680 36 H 8.315573 8.350374 10.536863 8.783359 9.641877 37 H 5.352757 2.917357 6.914795 4.323031 6.519794 38 H 4.710988 2.921643 6.880154 4.098502 6.137306 39 H 6.361620 6.127187 7.349485 6.460996 7.218275 40 H 5.350394 4.088451 6.305863 4.809633 6.246234 41 H 8.042172 6.999142 9.633875 7.860071 9.241797 42 H 6.951560 5.263868 8.763839 6.425893 8.265211 43 H 6.736583 7.341569 7.725432 7.313274 7.479572 44 H 7.970894 9.017960 9.225824 8.854159 8.737645 6 7 8 9 10 6 O 0.000000 7 O 2.950203 0.000000 8 O 2.453458 3.841645 0.000000 9 O 6.474198 4.700227 6.995835 0.000000 10 O 4.640267 3.996034 5.435040 2.452175 0.000000 11 O 5.592202 6.856889 7.579881 10.680979 9.145547 12 O 4.421580 6.697251 6.152491 10.371532 8.419386 13 O 2.937323 3.726015 4.613689 8.138454 6.803179 14 O 4.272363 2.589358 3.475634 4.856387 4.602523 15 O 2.588620 4.607095 2.581896 6.401296 4.220793 16 O 5.080114 3.281085 6.393631 2.569065 2.592048 17 O 5.415657 6.183808 6.143356 10.853360 9.651179 18 O 8.576039 7.688627 9.169762 11.930678 11.621713 19 N 5.235753 5.250788 6.599259 9.696618 8.745118 20 N 6.789468 6.580597 7.472194 11.156090 10.417035 21 C 1.417203 4.009255 2.968044 7.867684 6.023411 22 C 4.278668 4.856177 6.014579 9.146158 7.909854 23 C 2.395712 4.255276 4.353118 8.275627 6.573014 24 C 4.796701 6.087217 6.517749 10.274033 8.769295 25 C 3.784975 5.743600 5.419016 9.813660 8.059406 26 C 5.660953 5.879437 6.573280 10.508722 9.525539 27 C 7.497067 6.776333 8.281971 11.121411 10.654832 28 C 6.024701 5.389747 7.430941 9.566001 8.928307 29 C 7.086655 6.148414 8.216744 10.267916 9.864495 30 H 3.833230 0.956475 4.693803 4.742126 4.491913 31 H 3.330231 4.328684 0.957009 7.004957 5.585951 32 H 5.102869 4.685530 6.143437 2.839798 0.956608 33 H 6.994401 4.873966 7.471456 0.957070 3.330815 34 H 6.401949 7.399145 8.342923 11.266082 9.866603 35 H 4.195494 6.770039 5.722006 10.300575 8.226106 36 H 7.302044 7.229584 7.720369 11.849621 11.084356 37 H 2.057350 4.933516 3.339881 8.403004 6.349608 38 H 2.065114 4.215268 2.636680 8.340488 6.651764 39 H 4.595748 4.896028 6.591122 8.839216 7.680853 40 H 2.573629 4.307005 4.882662 7.874530 6.105996 41 H 5.568378 6.819404 7.009014 11.175058 9.716391 42 H 4.039377 6.064064 5.187499 10.308589 8.568763 43 H 5.966967 5.189105 7.623750 9.044001 8.450302 44 H 7.815770 6.556020 8.979617 10.361172 10.181161 11 12 13 14 15 11 O 0.000000 12 O 2.616826 0.000000 13 O 3.448815 3.597208 0.000000 14 O 9.047975 8.483645 5.673120 0.000000 15 O 7.778908 6.030217 5.499275 4.848263 0.000000 16 O 8.341111 8.386549 6.121615 4.801104 5.891618 17 O 4.207526 4.617146 3.043654 7.464635 7.700583 18 O 7.225308 8.695124 6.052965 8.780736 11.014056 19 N 3.490303 4.854798 2.333797 7.116244 7.802862 20 N 5.417400 6.556336 4.192154 7.827968 9.220131 21 C 4.695448 3.266044 2.407377 5.328678 3.424628 22 C 2.458815 3.593203 1.420361 6.938102 6.811871 23 C 3.254556 2.482911 1.425564 6.114224 4.708736 24 C 1.416958 2.449790 2.411458 8.064683 7.098972 25 C 2.442231 1.412950 2.344184 7.498931 5.822628 26 C 4.231980 5.196260 2.974748 7.338800 8.112673 27 C 6.060592 7.528874 4.878312 8.095177 9.985732 28 C 4.315225 6.014008 3.282371 7.337328 8.607566 29 C 5.514096 7.226241 4.432523 7.814307 9.638460 30 H 7.110871 7.270754 4.061810 2.901176 5.558618 31 H 8.535027 7.077308 5.521629 3.353528 2.890394 32 H 9.229795 8.524280 7.194222 5.534252 4.636301 33 H 11.011757 10.880429 8.407666 4.954710 7.139171 34 H 0.970440 3.526000 3.999028 9.618692 8.674187 35 H 3.581414 0.970684 4.001200 8.347711 5.447247 36 H 6.079226 7.004725 4.871086 8.226793 9.622733 37 H 4.944799 2.970162 3.339778 6.114088 3.221073 38 H 5.138670 3.800641 2.580679 5.150111 3.869245 39 H 2.395220 3.954591 2.066113 7.223438 7.095551 40 H 3.198309 2.601318 2.087641 6.409370 4.711461 41 H 2.070592 3.041220 3.101692 8.625315 7.838958 42 H 3.280534 2.075867 2.742907 7.506529 5.941079 43 H 4.223176 6.049694 3.405583 7.374062 8.522216 44 H 6.272964 8.118857 5.274796 8.225304 10.346836 16 17 18 19 20 16 O 0.000000 17 O 8.976952 0.000000 18 O 10.114224 4.536408 0.000000 19 N 7.546841 2.304748 4.039849 0.000000 20 N 9.259945 2.267569 2.270346 2.334078 0.000000 21 C 6.317666 4.417673 8.130322 4.638361 6.124402 22 C 6.928174 2.780347 5.488300 1.449707 3.671272 23 C 6.332869 3.780564 7.374661 3.532974 5.378487 24 C 8.072773 2.880467 6.377420 2.567342 4.362626 25 C 7.820943 3.327579 7.395805 3.597032 5.243414 26 C 8.537730 1.220055 3.566590 1.395951 1.374404 27 C 9.197663 3.577744 1.222017 2.819941 1.391515 28 C 7.363410 3.540730 3.557149 1.380612 2.675488 29 C 8.195236 4.048245 2.372580 2.400620 2.375452 30 H 3.243476 6.363713 7.274392 5.194970 6.427440 31 H 6.748819 6.929427 9.766161 7.435700 8.166322 32 H 2.795056 10.131740 12.175373 9.138055 10.943187 33 H 2.821734 11.025584 11.731277 9.782049 11.135118 34 H 8.864478 4.326559 6.842221 3.445122 5.209586 35 H 8.490544 5.068404 9.314568 5.530101 7.127329 36 H 10.058866 2.448749 2.468962 3.229833 1.003048 37 H 6.949877 5.090176 9.071866 5.497776 6.985227 38 H 6.925855 3.881889 7.653170 4.532043 5.624952 39 H 6.469069 3.836094 5.925992 2.066676 4.398419 40 H 5.806756 4.723778 8.020407 4.066600 6.147165 41 H 9.016378 2.336577 5.961089 2.645316 3.888999 42 H 8.464331 2.838629 7.244610 3.813485 5.000420 43 H 6.721227 4.377896 4.470342 2.079255 3.744758 44 H 8.301533 5.116638 2.669511 3.370976 3.351278 21 22 23 24 25 21 C 0.000000 22 C 3.618885 0.000000 23 C 1.515524 2.283793 0.000000 24 C 3.774916 1.561053 2.422953 0.000000 25 C 2.560643 2.426121 1.545743 1.548159 0.000000 26 C 4.885600 2.450600 4.057792 3.061660 3.871530 27 C 7.025006 4.268310 6.194480 5.202452 6.233002 28 C 5.679661 2.455528 4.568547 3.714939 4.832055 29 C 6.767351 3.713259 5.778676 4.870156 5.995609 30 H 4.778888 5.003319 4.819744 6.376894 6.249836 31 H 3.919268 6.923980 5.308917 7.458948 6.362749 32 H 6.421589 8.212400 6.862779 8.994529 8.298815 33 H 8.360495 9.358925 8.694492 10.582589 10.233223 34 H 5.528788 2.766245 4.066201 1.939005 3.262155 35 H 3.027595 4.283172 2.718073 3.278859 1.939662 36 H 6.558961 4.460034 5.959341 4.958444 5.709968 37 H 1.097993 4.374562 2.141382 4.183386 2.733910 38 H 1.095049 3.798071 2.152710 3.992089 2.873423 39 H 4.167354 1.099162 2.747316 2.141927 3.065344 40 H 2.152692 2.682444 1.100992 2.835192 2.167225 41 H 4.436159 2.210332 3.269974 1.092086 2.175923 42 H 2.667858 2.967928 2.170735 2.154169 1.099038 43 H 5.776611 2.589088 4.581791 3.901557 5.000389 44 H 7.624183 4.569386 6.624551 5.773074 6.929401 26 27 28 29 30 26 C 0.000000 27 C 2.484284 0.000000 28 C 2.410462 2.413868 0.000000 29 C 2.828451 1.442616 1.348812 0.000000 30 H 5.884447 6.429630 5.093284 5.720557 0.000000 31 H 7.354303 8.946325 8.218280 8.929227 5.137909 32 H 10.000994 11.171005 9.307963 10.305735 5.152973 33 H 10.593764 10.992374 9.532175 10.128192 4.733424 34 H 4.187742 5.731611 4.090901 5.175082 7.547094 35 H 5.765361 8.163772 6.728395 7.924079 7.441793 36 H 2.018481 2.049889 3.678467 3.286135 7.121707 37 H 5.701384 7.959621 6.602784 7.727544 5.754137 38 H 4.478086 6.624171 5.642375 6.579893 4.934121 39 H 3.339875 4.716278 2.499432 3.846366 4.954797 40 H 4.849535 6.814673 4.897006 6.192040 4.858279 41 H 2.689079 4.867584 3.861014 4.804098 7.071515 42 H 3.683123 6.156427 5.159183 6.171645 6.593951 43 H 3.347038 3.401203 1.071076 2.114693 4.848701 44 H 3.896895 2.169433 2.114323 1.068586 5.997137 31 32 33 34 35 31 H 0.000000 32 H 6.351620 0.000000 33 H 7.471147 3.737705 0.000000 34 H 9.291427 9.956560 11.534647 0.000000 35 H 6.606060 8.342731 10.867735 4.493744 0.000000 36 H 8.360926 11.649406 11.833789 5.886268 7.508285 37 H 4.220293 6.655576 8.983757 5.851180 2.433059 38 H 3.551371 7.159404 8.769919 5.884587 3.563747 39 H 7.497750 7.887693 9.036733 2.622897 4.706745 40 H 5.816873 6.260962 8.335461 4.053814 2.886962 41 H 7.920725 9.989839 11.450470 2.215402 3.806740 42 H 6.086675 8.895635 10.716457 3.963673 2.277186 43 H 8.425666 8.749656 9.011568 4.024386 6.789362 44 H 9.660194 10.602798 10.136271 5.875984 8.837507 36 37 38 39 40 36 H 0.000000 37 H 7.365833 0.000000 38 H 5.926142 1.788162 0.000000 39 H 5.280567 4.881691 4.559436 0.000000 40 H 6.820804 2.539668 3.058100 2.701993 0.000000 41 H 4.336560 4.822319 4.417827 2.948848 3.854510 42 H 5.287089 2.809287 2.568582 3.836322 3.056592 43 H 4.747364 6.676509 5.930095 2.168272 4.666662 44 H 4.184904 8.604997 7.491238 4.508316 6.930928 41 42 43 44 41 H 0.000000 42 H 2.283067 0.000000 43 H 4.287073 5.527549 0.000000 44 H 5.769089 7.176448 2.466330 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.796064 -0.998069 -1.007950 2 15 0 -2.139305 1.862286 -1.226378 3 15 0 -4.534184 -1.308492 1.327825 4 8 0 -3.015199 0.564431 -0.937384 5 8 0 -4.016009 -1.559085 -0.155714 6 8 0 -0.883394 1.656285 -0.318526 7 8 0 -1.520376 -1.218076 -0.128797 8 8 0 -1.564933 1.657851 -2.675422 9 8 0 -5.899263 -2.084767 1.343047 10 8 0 -4.982071 0.188739 1.287474 11 8 0 3.885470 2.015499 2.580031 12 8 0 2.584455 3.881132 1.285986 13 8 0 1.745261 0.516643 0.328972 14 8 0 -2.792656 -1.577909 -2.355139 15 8 0 -2.933759 3.077600 -1.009045 16 8 0 -3.580428 -1.698561 2.379357 17 8 0 4.307728 0.476163 -1.312965 18 8 0 5.610618 -3.868538 -1.241886 19 7 0 3.673619 -0.785591 0.508503 20 7 0 4.951587 -1.696063 -1.219433 21 6 0 0.364265 2.299672 -0.513121 22 6 0 2.924476 0.309258 1.093087 23 6 0 1.333650 1.860755 0.565979 24 6 0 3.659147 1.680585 1.221951 25 6 0 2.654597 2.663484 0.572655 26 6 0 4.295166 -0.593686 -0.726622 27 6 0 5.001626 -2.974800 -0.672950 28 6 0 3.663541 -2.032394 1.101354 29 6 0 4.288887 -3.105088 0.574514 30 1 0 -1.326750 -2.129571 0.086911 31 1 0 -2.219484 1.567304 -3.367687 32 1 0 -5.217285 0.554336 2.139596 33 1 0 -5.813694 -3.036585 1.291057 34 1 0 4.665573 1.517105 2.871231 35 1 0 2.015709 4.483165 0.779714 36 1 0 5.429839 -1.556900 -2.090073 37 1 0 0.222600 3.386398 -0.445701 38 1 0 0.763419 2.048248 -1.501349 39 1 0 2.651936 0.015334 2.116555 40 1 0 0.856847 1.954879 1.553897 41 1 0 4.597614 1.688253 0.663495 42 1 0 2.977288 2.835526 -0.463760 43 1 0 3.119252 -2.099840 2.021357 44 1 0 4.268293 -4.057915 1.057807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1874549 0.0724806 0.0633488 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3778.6482715521 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.12158123 A.U. after 16 cycles Convg = 0.6136D-08 -V/T = 2.0065 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.028600540 RMS 0.006023670 Step number 5 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00233 0.00285 0.00916 0.01315 0.01346 Eigenvalues --- 0.01350 0.02016 0.02457 0.02519 0.02585 Eigenvalues --- 0.02657 0.02666 0.02709 0.02743 0.02807 Eigenvalues --- 0.02854 0.03013 0.03679 0.04238 0.04924 Eigenvalues --- 0.05051 0.05082 0.05203 0.05270 0.05296 Eigenvalues --- 0.05302 0.05312 0.05369 0.05443 0.05472 Eigenvalues --- 0.05483 0.05521 0.05560 0.05848 0.05869 Eigenvalues --- 0.06037 0.06185 0.07851 0.08527 0.10134 Eigenvalues --- 0.11632 0.13210 0.13865 0.13872 0.13948 Eigenvalues --- 0.14119 0.14554 0.14866 0.14989 0.15520 Eigenvalues --- 0.15544 0.15726 0.15965 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16002 Eigenvalues --- 0.16049 0.17022 0.17525 0.19592 0.19704 Eigenvalues --- 0.21671 0.21698 0.21718 0.21791 0.21989 Eigenvalues --- 0.22023 0.22080 0.22349 0.23405 0.24544 Eigenvalues --- 0.24740 0.24955 0.25000 0.25006 0.25198 Eigenvalues --- 0.25558 0.25861 0.27005 0.27598 0.27970 Eigenvalues --- 0.33629 0.33896 0.34234 0.34297 0.34305 Eigenvalues --- 0.34627 0.37942 0.38139 0.41056 0.41500 Eigenvalues --- 0.41629 0.48493 0.48765 0.49285 0.50620 Eigenvalues --- 0.51216 0.51389 0.52910 0.55364 0.56059 Eigenvalues --- 0.60992 0.61233 0.62837 0.66326 0.76940 Eigenvalues --- 0.77112 0.77174 0.80162 0.91901 0.92893 Eigenvalues --- 0.93551 0.94443 0.94962 0.95610 0.96916 Eigenvalues --- 0.98071 0.98949 0.99962 1.00105 1.00173 Eigenvalues --- 1.029691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.686 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.88901 -0.88901 Cosine: 0.686 > 0.500 Length: 1.457 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.16527682 RMS(Int)= 0.00793992 Iteration 2 RMS(Cart)= 0.01457624 RMS(Int)= 0.00121831 Iteration 3 RMS(Cart)= 0.00013461 RMS(Int)= 0.00121555 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00121555 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.98457 0.02271 0.02988 0.00718 0.03706 3.02164 R2 3.00539 0.02640 0.03326 0.00846 0.04172 3.04711 R3 2.95710 0.02565 0.03141 0.01024 0.04165 2.99875 R4 2.77162 0.00570 0.00215 0.00134 0.00349 2.77511 R5 3.00884 0.02860 0.03504 0.00998 0.04502 3.05386 R6 2.95423 0.02054 0.02714 0.00787 0.03501 2.98924 R7 2.97079 0.02841 0.03476 0.01137 0.04613 3.01692 R8 2.77435 0.00613 0.00220 0.00149 0.00368 2.77803 R9 3.00709 0.02669 0.03408 0.00975 0.04383 3.05093 R10 2.96770 0.02809 0.03387 0.00986 0.04372 3.01142 R11 2.95422 0.02547 0.03159 0.00944 0.04103 2.99525 R12 2.78215 0.00620 0.00320 0.00118 0.00438 2.78654 R13 2.67813 0.01311 0.02289 0.00904 0.03193 2.71006 R14 1.80748 0.01409 0.01743 0.00378 0.02121 1.82869 R15 1.80848 0.01393 0.01754 0.00344 0.02098 1.82946 R16 1.80860 0.01371 0.01735 0.00344 0.02079 1.82939 R17 1.80773 0.01388 0.01740 0.00362 0.02102 1.82875 R18 2.67766 0.00015 -0.00403 0.00138 -0.00265 2.67501 R19 1.83387 -0.00124 -0.00218 -0.00061 -0.00279 1.83108 R20 2.67009 -0.00060 -0.00509 -0.00063 -0.00572 2.66437 R21 1.83433 -0.00106 -0.00225 0.00011 -0.00214 1.83219 R22 2.68409 -0.00091 -0.00719 0.00347 -0.00347 2.68063 R23 2.69393 0.00075 -0.00162 0.00541 0.00591 2.69984 R24 2.30557 0.00263 -0.00311 0.00166 -0.00145 2.30412 R25 2.30928 0.00105 -0.00416 -0.00060 -0.00476 2.30452 R26 2.73955 0.00399 0.00665 0.00860 0.01525 2.75480 R27 2.63797 0.00735 0.01220 0.00446 0.01681 2.65478 R28 2.60898 0.00419 0.00716 -0.00104 0.00611 2.61509 R29 2.59725 0.00802 0.01300 -0.00017 0.01299 2.61023 R30 2.62958 0.01302 0.02127 0.00505 0.02634 2.65592 R31 1.89549 0.00990 0.01492 0.00213 0.01705 1.91253 R32 2.86393 -0.00176 -0.00716 -0.00036 -0.00752 2.85640 R33 2.07491 0.00030 0.00011 0.00006 0.00018 2.07508 R34 2.06934 -0.00010 -0.00017 -0.00145 -0.00162 2.06772 R35 2.94996 0.00121 0.00455 0.00558 0.00824 2.95820 R36 2.07711 -0.00034 -0.00041 -0.00079 -0.00120 2.07592 R37 2.92103 -0.00000 -0.00021 -0.00253 -0.00181 2.91922 R38 2.08057 -0.00009 0.00045 -0.00122 -0.00077 2.07980 R39 2.92560 -0.00129 0.00002 -0.00560 -0.00679 2.91880 R40 2.06374 -0.00057 0.00120 -0.00322 -0.00202 2.06172 R41 2.07688 -0.00024 0.00078 -0.00176 -0.00098 2.07590 R42 2.72615 0.00985 0.02002 0.00142 0.02128 2.74742 R43 2.54888 0.00165 -0.00178 0.00112 -0.00081 2.54807 R44 2.02404 0.00988 0.01756 0.00254 0.02010 2.04414 R45 2.01933 0.00937 0.01719 0.00230 0.01949 2.03882 A1 1.79119 -0.00210 -0.01625 0.00315 -0.01371 1.77749 A2 1.79990 -0.00420 -0.02470 0.00265 -0.02251 1.77739 A3 2.01804 0.00113 0.01204 -0.00158 0.01067 2.02871 A4 1.84906 -0.00066 -0.00954 -0.00035 -0.01066 1.83840 A5 1.93321 0.00105 0.00811 -0.00206 0.00605 1.93926 A6 2.04718 0.00376 0.02371 -0.00102 0.02276 2.06994 A7 1.80198 -0.00319 -0.01837 0.00188 -0.01707 1.78491 A8 1.83619 -0.00075 -0.01174 0.00190 -0.01056 1.82563 A9 1.92859 0.00095 0.00634 -0.00101 0.00549 1.93408 A10 1.79735 -0.00364 -0.02066 0.00066 -0.02057 1.77678 A11 2.04636 0.00254 0.01886 -0.00111 0.01788 2.06424 A12 2.02841 0.00301 0.01891 -0.00159 0.01739 2.04580 A13 1.78672 -0.00158 -0.01411 -0.00098 -0.01562 1.77110 A14 1.79266 -0.00380 -0.02275 0.00382 -0.01936 1.77331 A15 1.99676 -0.00072 0.00415 -0.00269 0.00170 1.99846 A16 1.79736 -0.00155 -0.01153 -0.00103 -0.01328 1.78408 A17 2.01000 0.00356 0.01868 0.00085 0.01944 2.02944 A18 2.04630 0.00290 0.01818 0.00027 0.01839 2.06468 A19 2.37746 0.00502 0.01579 -0.00125 0.01454 2.39200 A20 2.33758 0.00394 0.01140 -0.00568 0.00572 2.34330 A21 2.17450 -0.00330 -0.02057 -0.01254 -0.03312 2.14138 A22 2.01055 -0.00064 -0.02042 -0.00407 -0.02448 1.98607 A23 2.01437 -0.00091 -0.01970 -0.00636 -0.02606 1.98831 A24 1.99693 -0.00064 -0.02122 -0.00391 -0.02513 1.97180 A25 1.99707 -0.00101 -0.02252 -0.00219 -0.02471 1.97236 A26 1.86984 0.00118 0.00698 0.00183 0.00881 1.87865 A27 1.87576 0.00096 0.00748 -0.00020 0.00728 1.88304 A28 1.86287 -0.00045 0.00230 0.01721 0.01389 1.87676 A29 2.07493 0.00005 -0.01536 0.01612 0.00044 2.07537 A30 2.10029 -0.00224 0.00541 -0.01309 -0.00806 2.09223 A31 2.10289 0.00214 0.00890 -0.00517 0.00378 2.10667 A32 2.23119 0.00276 0.01507 0.00008 0.01546 2.24665 A33 2.01271 -0.00145 -0.00968 0.00288 -0.00697 2.00575 A34 2.03894 -0.00132 -0.00547 -0.00299 -0.00861 2.03033 A35 1.91120 -0.00056 -0.00801 0.00193 -0.00609 1.90511 A36 1.90425 0.00010 -0.00524 0.00428 -0.00098 1.90327 A37 1.91833 0.00030 -0.00084 -0.00370 -0.00450 1.91383 A38 1.90228 0.00016 0.00139 0.00383 0.00513 1.90742 A39 1.92082 -0.00003 0.00920 -0.00697 0.00218 1.92300 A40 1.90677 0.00002 0.00358 0.00079 0.00428 1.91105 A41 1.89901 -0.00060 -0.00447 -0.00033 -0.00220 1.89681 A42 1.88270 0.00012 0.01056 0.00433 0.00846 1.89116 A43 1.91146 0.00065 0.01057 -0.00072 0.01107 1.92253 A44 2.04151 0.00111 -0.01544 0.02153 0.00882 2.05033 A45 1.87722 -0.00130 -0.00610 -0.01170 -0.01890 1.85832 A46 1.84911 0.00005 0.00710 -0.01439 -0.00688 1.84223 A47 1.91705 -0.00083 -0.00830 0.00204 -0.00534 1.91171 A48 1.81689 0.00066 -0.00058 -0.00466 -0.00765 1.80924 A49 1.93353 0.00002 0.00592 0.00139 0.00778 1.94131 A50 1.98154 0.00041 0.00091 0.00189 0.00457 1.98611 A51 1.91467 0.00020 0.00537 -0.00486 0.00005 1.91472 A52 1.89844 -0.00045 -0.00340 0.00441 0.00065 1.89909 A53 1.94113 -0.00045 -0.00422 -0.00925 -0.01188 1.92924 A54 1.93430 -0.00086 -0.00550 -0.01102 -0.01430 1.92000 A55 1.92965 0.00135 0.01389 0.00311 0.01547 1.94512 A56 1.79028 0.00028 -0.00425 -0.00030 -0.01272 1.77756 A57 1.94806 -0.00036 -0.00278 0.00880 0.00872 1.95678 A58 1.91630 -0.00008 0.00145 0.00839 0.01220 1.92850 A59 1.99028 0.00080 0.01044 -0.00058 0.01232 2.00260 A60 1.94723 -0.00059 -0.00717 0.00345 -0.00138 1.94585 A61 1.93452 0.00082 0.01262 0.00454 0.01588 1.95040 A62 1.79939 -0.00022 -0.00838 -0.00547 -0.01984 1.77956 A63 1.90512 -0.00026 -0.00359 0.00051 -0.00287 1.90225 A64 1.88007 -0.00071 -0.00600 -0.00333 -0.00809 1.87199 A65 2.15358 -0.00085 -0.00628 0.00961 0.00193 2.15552 A66 2.12479 0.00453 0.02128 -0.00914 0.01076 2.13556 A67 2.00385 -0.00361 -0.01545 0.00410 -0.01204 1.99181 A68 2.10269 0.00154 0.00332 -0.00102 0.00229 2.10498 A69 2.19291 0.00297 0.01206 0.00302 0.01508 2.20798 A70 1.98759 -0.00451 -0.01537 -0.00199 -0.01738 1.97020 A71 2.14969 0.00163 0.00076 0.00464 0.00538 2.15507 A72 2.01465 -0.00284 -0.01559 -0.00221 -0.01781 1.99684 A73 2.11885 0.00121 0.01484 -0.00243 0.01241 2.13126 A74 2.08862 0.00163 0.00597 0.00012 0.00589 2.09451 A75 2.07276 -0.00125 -0.00752 -0.00034 -0.00779 2.06497 A76 2.12180 -0.00038 0.00157 0.00017 0.00180 2.12360 D1 2.86195 -0.00116 -0.01717 0.00094 -0.01567 2.84628 D2 0.94287 0.00160 0.00800 -0.00057 0.00690 0.94977 D3 -1.31477 -0.00070 -0.01161 -0.00029 -0.01193 -1.32670 D4 -0.97507 -0.00002 -0.01615 -0.03272 -0.04916 -1.02422 D5 0.90676 -0.00559 -0.05329 -0.02878 -0.08180 0.82497 D6 -3.13897 -0.00064 -0.02501 -0.03167 -0.05667 3.08755 D7 2.94434 -0.00129 -0.01023 0.00560 -0.00414 2.94020 D8 1.06877 0.00279 0.02120 0.00130 0.02217 1.09094 D9 -1.09923 -0.00067 0.00209 0.00502 0.00695 -1.09228 D10 -0.96896 0.00026 -0.01994 -0.02665 -0.04693 -1.01589 D11 0.90980 -0.00510 -0.05417 -0.02462 -0.07845 0.83135 D12 3.11217 -0.00132 -0.03478 -0.02594 -0.06072 3.05145 D13 2.77889 -0.00049 -0.01210 0.01410 0.00259 2.78147 D14 0.87096 0.00256 0.01490 0.01122 0.02560 0.89656 D15 -1.37972 -0.00016 -0.00627 0.01357 0.00723 -1.37249 D16 1.04873 0.00316 0.02231 0.00948 0.03140 1.08013 D17 2.93085 -0.00186 -0.01024 0.01239 0.00256 2.93341 D18 -1.09060 0.00060 0.01096 0.01035 0.02130 -1.06930 D19 3.01374 -0.00232 -0.01952 -0.00542 -0.02452 2.98921 D20 1.15370 0.00094 0.00498 -0.00515 -0.00056 1.15314 D21 -1.08290 0.00057 -0.00376 -0.00665 -0.01043 -1.09334 D22 1.19681 0.00283 0.02798 0.01250 0.04013 1.23694 D23 3.05323 -0.00217 -0.00491 0.01597 0.01128 3.06451 D24 -0.98101 0.00276 0.02173 0.01608 0.03794 -0.94307 D25 -3.00339 0.00067 0.00633 0.01325 0.02008 -2.98331 D26 1.42793 0.00398 0.03296 0.01344 0.04610 1.47403 D27 -0.79832 -0.00142 0.00581 0.01299 0.01861 -0.77972 D28 3.13487 -0.00047 -0.03396 -0.00359 -0.03753 3.09734 D29 1.05419 -0.00039 -0.02757 -0.01196 -0.03958 1.01462 D30 -1.03624 -0.00067 -0.02820 -0.01332 -0.04149 -1.07773 D31 1.39626 0.00089 0.05328 0.03787 0.09461 1.49088 D32 -2.90725 0.00047 0.04223 0.02564 0.06445 -2.84280 D33 -0.77822 0.00070 0.04980 0.03091 0.08068 -0.69755 D34 -1.21535 -0.00115 -0.05450 -0.04384 -0.10067 -1.31602 D35 3.03801 -0.00098 -0.04582 -0.03885 -0.08243 2.95558 D36 0.94284 -0.00024 -0.04209 -0.04002 -0.08203 0.86082 D37 -2.74310 -0.00045 0.06569 0.06907 0.13531 -2.60779 D38 -0.51222 0.00062 0.05059 0.09877 0.15074 -0.36148 D39 1.49264 0.00109 0.06954 0.08374 0.15308 1.64571 D40 2.83446 -0.00002 -0.00745 -0.03174 -0.04005 2.79441 D41 0.70708 -0.00046 -0.00380 -0.03233 -0.03830 0.66878 D42 -1.33075 -0.00031 -0.00230 -0.03556 -0.03847 -1.36922 D43 1.22348 -0.00037 0.00992 -0.06417 -0.05633 1.16715 D44 -0.91422 -0.00085 0.01091 -0.08536 -0.07238 -0.98660 D45 -2.99060 -0.00065 0.01663 -0.07175 -0.05486 -3.04546 D46 -1.81053 0.00001 0.02171 -0.04128 -0.02182 -1.83235 D47 2.33496 -0.00047 0.02270 -0.06247 -0.03787 2.29709 D48 0.25858 -0.00027 0.02842 -0.04886 -0.02035 0.23823 D49 0.07557 -0.00053 0.04820 -0.06240 -0.01444 0.06113 D50 -3.11247 0.00119 0.01009 0.04773 0.05784 -3.05462 D51 3.10941 -0.00118 0.03622 -0.08582 -0.05000 3.05942 D52 -0.07863 0.00054 -0.00189 0.02430 0.02229 -0.05634 D53 3.08706 -0.00037 -0.01032 -0.02034 -0.03097 3.05608 D54 -0.05383 -0.00053 -0.01302 -0.02379 -0.03693 -0.09076 D55 0.05479 0.00014 0.00288 0.00161 0.00439 0.05918 D56 -3.08610 -0.00001 0.00018 -0.00184 -0.00157 -3.08767 D57 -3.11978 0.00075 -0.03558 0.07091 0.03493 -3.08484 D58 0.06742 -0.00078 0.00151 -0.03775 -0.03617 0.03125 D59 -0.00735 0.00065 -0.03954 0.06964 0.02982 0.02247 D60 -3.10334 -0.00088 -0.00245 -0.03901 -0.04128 3.13856 D61 3.11759 0.00026 0.00120 0.01260 0.01390 3.13149 D62 -0.02501 0.00034 -0.00152 0.02254 0.02102 -0.00398 D63 0.00554 0.00037 0.00525 0.01379 0.01904 0.02458 D64 -3.13706 0.00044 0.00254 0.02373 0.02616 -3.11090 D65 1.26808 -0.00024 0.05963 -0.04944 0.01087 1.27896 D66 -2.98914 0.00029 0.05392 -0.05276 0.00057 -2.98857 D67 -0.86116 0.00015 0.05409 -0.04933 0.00462 -0.85654 D68 -2.93321 -0.00035 0.04925 -0.04080 0.00913 -2.92408 D69 -0.90725 0.00018 0.04355 -0.04412 -0.00118 -0.90843 D70 1.22073 0.00004 0.04372 -0.04069 0.00288 1.22360 D71 -0.84248 -0.00023 0.05989 -0.04169 0.01893 -0.82355 D72 1.18348 0.00030 0.05418 -0.04502 0.00863 1.19211 D73 -2.97173 0.00015 0.05435 -0.04158 0.01268 -2.95905 D74 2.17310 -0.00117 -0.08527 -0.14018 -0.22631 1.94678 D75 0.10462 -0.00011 -0.07434 -0.12283 -0.19754 -0.09292 D76 -1.94602 -0.00001 -0.07233 -0.13650 -0.20857 -2.15458 D77 -1.96398 -0.00107 -0.09357 -0.12171 -0.21582 -2.17979 D78 2.25073 -0.00002 -0.08264 -0.10436 -0.18704 2.06369 D79 0.20010 0.00009 -0.08063 -0.11803 -0.19807 0.00203 D80 0.12742 -0.00201 -0.10574 -0.13413 -0.23975 -0.11232 D81 -1.94105 -0.00095 -0.09481 -0.11678 -0.21097 -2.15202 D82 2.29150 -0.00085 -0.09280 -0.13046 -0.22200 2.06950 D83 -2.72937 0.00072 -0.03548 -0.04527 -0.07997 -2.80934 D84 -0.61522 0.00028 -0.04402 -0.04498 -0.08824 -0.70346 D85 1.37982 -0.00074 -0.05659 -0.05122 -0.10793 1.27189 D86 1.46972 0.00108 -0.02550 -0.04576 -0.07101 1.39871 D87 -2.69932 0.00064 -0.03403 -0.04548 -0.07928 -2.77859 D88 -0.70427 -0.00038 -0.04661 -0.05171 -0.09897 -0.80325 D89 -0.66726 0.00087 -0.03053 -0.04403 -0.07466 -0.74193 D90 1.44689 0.00043 -0.03906 -0.04375 -0.08293 1.36395 D91 -2.84125 -0.00059 -0.05164 -0.04998 -0.10263 -2.94388 D92 0.37017 0.00115 0.08226 0.11257 0.19499 0.56516 D93 -1.77299 0.00065 0.07884 0.11482 0.19316 -1.57983 D94 2.49710 0.00133 0.08947 0.11814 0.20847 2.70557 D95 2.44346 0.00038 0.07226 0.09651 0.16809 2.61154 D96 0.30030 -0.00012 0.06884 0.09876 0.16626 0.46655 D97 -1.71280 0.00056 0.07947 0.10208 0.18157 -1.53123 D98 -1.76664 0.00008 0.06742 0.11031 0.17681 -1.58983 D99 2.37338 -0.00043 0.06401 0.11256 0.17498 2.54836 D100 0.36028 0.00026 0.07463 0.11588 0.19029 0.55057 D101 3.13338 0.00023 -0.00167 0.01741 0.01581 -3.13400 D102 -0.01175 0.00006 0.00080 0.00340 0.00422 -0.00753 D103 -0.00714 0.00015 0.00119 0.00688 0.00818 0.00104 D104 3.13091 -0.00003 0.00365 -0.00713 -0.00341 3.12751 D105 -0.00873 -0.00035 -0.00190 -0.01819 -0.02011 -0.02885 D106 3.13650 -0.00017 -0.00440 -0.00378 -0.00811 3.12839 D107 3.13212 -0.00019 0.00087 -0.01454 -0.01373 3.11840 D108 -0.00583 -0.00001 -0.00163 -0.00012 -0.00172 -0.00755 Item Value Threshold Converged? Maximum Force 0.028601 0.002500 NO RMS Force 0.006024 0.001667 NO Maximum Displacement 0.935329 0.010000 NO RMS Displacement 0.169861 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.991845 0.000000 3 P 2.973278 4.787662 0.000000 4 O 1.598981 1.616034 3.363613 0.000000 5 O 1.612460 4.088655 1.614480 2.492992 0.000000 6 O 3.398819 1.581836 4.986376 2.489999 4.516440 7 O 1.586870 3.360098 3.354969 2.473030 2.543886 8 O 3.387366 1.596487 5.869541 2.541863 4.810755 9 O 4.084411 6.062929 1.593576 4.558072 2.483912 10 O 3.412482 4.157331 1.585019 3.014529 2.479557 11 O 8.067514 6.940090 8.832039 7.693133 8.916509 12 O 7.705234 5.685587 8.840928 6.890985 8.738104 13 O 5.086914 4.424937 6.614076 4.976190 6.223340 14 O 1.468525 3.744151 4.130146 2.605656 2.542120 15 O 4.123752 1.470071 5.314997 2.541859 4.879031 16 O 3.597488 5.380042 1.474571 4.144842 2.599159 17 O 7.278860 6.412777 9.355345 7.232913 8.670921 18 O 9.006936 9.565836 10.938420 9.725540 10.161941 19 N 6.819301 6.637757 8.368083 7.056189 7.934627 20 N 7.865907 7.820605 9.903859 8.262106 9.161311 21 C 4.663281 2.647531 6.374685 3.847924 5.893524 22 C 6.365711 5.814744 7.654375 6.344009 7.399715 23 C 5.364430 3.919460 6.716973 4.816058 6.453545 24 C 7.442646 6.301938 8.666181 7.128635 8.494604 25 C 6.849585 5.189424 8.251213 6.264334 7.990301 26 C 7.217857 6.823013 9.152722 7.404094 8.514837 27 C 8.195765 8.602276 10.044365 8.814986 9.350735 28 C 7.091157 7.437446 8.416701 7.587657 8.044194 29 C 7.765051 8.360439 9.244785 8.432165 8.742231 30 H 2.166486 4.323329 3.522902 3.356025 2.776407 31 H 3.537225 2.177024 6.061063 2.768991 4.876435 32 H 4.294327 4.759729 2.155885 3.816755 3.363273 33 H 4.352098 6.673120 2.163562 5.110795 2.762229 34 H 8.761619 7.819977 9.479855 8.502258 9.585006 35 H 7.642485 5.330066 8.896480 6.681543 8.720194 36 H 8.339356 8.165552 10.566148 8.693343 9.718195 37 H 5.404055 2.897687 6.940205 4.330969 6.551797 38 H 4.754038 2.931303 6.887004 4.114383 6.168958 39 H 6.503590 6.220248 7.381571 6.561639 7.330010 40 H 5.458467 4.092760 6.308198 4.842417 6.309343 41 H 8.264202 7.112420 9.657074 7.995746 9.397630 42 H 7.029386 5.309340 8.771254 6.475382 8.319953 43 H 6.990481 7.470956 7.939235 7.499799 7.758389 44 H 8.211386 9.099690 9.492401 9.016715 9.050305 6 7 8 9 10 6 O 0.000000 7 O 2.979892 0.000000 8 O 2.466577 3.814974 0.000000 9 O 6.476827 4.744492 7.059246 0.000000 10 O 4.558082 3.958809 5.487189 2.474078 0.000000 11 O 5.392329 6.766299 7.441756 10.404803 8.684261 12 O 4.418939 6.800784 6.090172 10.404604 8.315968 13 O 2.940937 3.815980 4.617314 8.182874 6.695865 14 O 4.364820 2.627871 3.524980 4.900259 4.653840 15 O 2.620352 4.656200 2.618511 6.437728 4.273096 16 O 5.134615 3.295796 6.467061 2.606636 2.627276 17 O 5.243782 6.199309 5.909267 10.870522 9.468231 18 O 8.508594 7.798468 8.961098 12.215875 11.665084 19 N 5.236341 5.407249 6.543997 9.874919 8.725352 20 N 6.682466 6.656857 7.255809 11.322792 10.361763 21 C 1.434102 4.056225 2.956701 7.889877 5.951249 22 C 4.290975 4.970805 6.007672 9.218655 7.812405 23 C 2.400823 4.346158 4.347057 8.300309 6.459730 24 C 4.784988 6.175962 6.534361 10.256493 8.580242 25 C 3.795528 5.827444 5.406742 9.836222 7.944998 26 C 5.575056 5.979436 6.416217 10.644828 9.451459 27 C 7.454159 6.907756 8.118821 11.390041 10.693059 28 C 6.071136 5.590495 7.400373 9.842682 8.997895 29 C 7.105176 6.334608 8.136825 10.588538 9.957789 30 H 3.878318 0.967701 4.674486 4.784625 4.451370 31 H 3.348135 4.300828 0.968111 7.081216 5.675998 32 H 4.999298 4.633399 6.198667 2.871188 0.967731 33 H 7.024425 4.936021 7.539530 0.968071 3.356976 34 H 6.255658 7.382624 8.273062 11.036880 9.434366 35 H 4.266347 6.916941 5.677170 10.427891 8.249309 36 H 7.141587 7.255308 7.426612 11.967847 10.980557 37 H 2.071327 4.978981 3.307675 8.414325 6.283169 38 H 2.075930 4.216743 2.617699 8.359766 6.591221 39 H 4.668631 5.015671 6.626534 8.923032 7.616470 40 H 2.570486 4.423433 4.877439 7.890449 5.969319 41 H 5.652803 7.004156 7.158064 11.243629 9.606683 42 H 4.078806 6.101441 5.202026 10.337067 8.493950 43 H 6.061299 5.423598 7.652515 9.348452 8.556344 44 H 7.870208 6.771431 8.930914 10.752526 10.338263 11 12 13 14 15 11 O 0.000000 12 O 2.649904 0.000000 13 O 3.342785 3.611116 0.000000 14 O 9.055650 8.603412 5.861434 0.000000 15 O 7.564244 5.985535 5.525281 4.886204 0.000000 16 O 8.083664 8.510920 6.132311 4.831490 6.058805 17 O 4.373618 4.383687 2.995460 7.573830 7.480459 18 O 7.452114 8.594026 6.041716 8.947920 10.928093 19 N 3.587395 4.816494 2.337074 7.351926 7.813292 20 N 5.620167 6.404847 4.162333 7.982127 9.084253 21 C 4.553691 3.237202 2.402079 5.440153 3.440422 22 C 2.451347 3.634906 1.418528 7.137485 6.842602 23 C 3.099589 2.489438 1.428691 6.267526 4.717404 24 C 1.415557 2.443161 2.421010 8.260456 7.082931 25 C 2.426036 1.409921 2.338818 7.650214 5.824749 26 C 4.387791 5.039875 2.955419 7.528945 8.004486 27 C 6.268713 7.449983 4.876154 8.292394 9.934977 28 C 4.409145 6.035407 3.293472 7.599059 8.684861 29 C 5.654255 7.210855 4.434765 8.063554 9.681223 30 H 7.075633 7.416928 4.185332 2.928944 5.617694 31 H 8.409690 7.015593 5.544039 3.373823 2.909086 32 H 8.666068 8.374236 7.022655 5.589289 4.715428 33 H 10.805636 10.963382 8.497192 4.995298 7.187363 34 H 0.968964 3.507162 3.960289 9.721202 8.498740 35 H 3.610403 0.969552 4.033402 8.483741 5.476447 36 H 6.316360 6.809572 4.832165 8.320594 9.405293 37 H 4.813381 2.931874 3.338279 6.192197 3.210655 38 H 5.064720 3.764817 2.566964 5.248171 3.890600 39 H 2.375386 4.140532 2.071891 7.408783 7.211094 40 H 2.943011 2.637593 2.095507 6.558401 4.712079 41 H 2.079306 2.963950 3.194470 8.963110 7.913117 42 H 3.308236 2.083859 2.678293 7.639364 6.005166 43 H 4.236576 6.129133 3.419625 7.659269 8.669037 44 H 6.407076 8.142829 5.290441 8.496227 10.440886 16 17 18 19 20 16 O 0.000000 17 O 8.960307 0.000000 18 O 10.269818 4.559815 0.000000 19 N 7.657117 2.313265 4.057928 0.000000 20 N 9.340036 2.279773 2.282051 2.338295 0.000000 21 C 6.384037 4.178628 7.984936 4.581470 5.944569 22 C 6.962749 2.795516 5.511748 1.457776 3.684262 23 C 6.388128 3.623983 7.323631 3.516404 5.287087 24 C 8.042375 2.976036 6.444870 2.584825 4.431250 25 C 7.875064 3.127711 7.273709 3.512335 5.089605 26 C 8.609184 1.219287 3.588812 1.404847 1.381275 27 C 9.351062 3.606111 1.219500 2.840933 1.405454 28 C 7.545576 3.551608 3.571690 1.383845 2.677766 29 C 8.394314 4.065205 2.389682 2.406587 2.382910 30 H 3.215275 6.458395 7.465558 5.414035 6.586426 31 H 6.833206 6.717718 9.568006 7.402482 7.967082 32 H 2.814627 9.888554 12.169049 9.050242 10.831510 33 H 2.836419 11.110828 12.089463 10.019540 11.371803 34 H 8.628499 4.643275 7.238068 3.644696 5.582430 35 H 8.725540 4.711989 9.105976 5.449789 6.865594 36 H 10.101041 2.462954 2.479445 3.242424 1.012068 37 H 7.046344 4.809511 8.898913 5.432822 6.774256 38 H 6.954029 3.613458 7.417204 4.424902 5.375002 39 H 6.515339 3.851374 5.928118 2.059158 4.396724 40 H 5.887278 4.605497 8.055587 4.110033 6.123176 41 H 9.036099 2.626136 6.056905 2.663750 4.033955 42 H 8.494871 2.449381 6.906858 3.560853 4.641836 43 H 6.934035 4.385969 4.501826 2.079041 3.756597 44 H 8.550513 5.143774 2.691304 3.386416 3.368840 21 22 23 24 25 21 C 0.000000 22 C 3.613709 0.000000 23 C 1.511542 2.296583 0.000000 24 C 3.771970 1.565412 2.400216 0.000000 25 C 2.560342 2.414317 1.544787 1.544564 0.000000 26 C 4.727955 2.465520 3.966755 3.119613 3.712367 27 C 6.907012 4.294782 6.158567 5.267027 6.125535 28 C 5.661856 2.459653 4.593334 3.716895 4.781100 29 C 6.711885 3.720168 5.780770 4.889092 5.918887 30 H 4.846492 5.159991 4.941818 6.508398 6.367307 31 H 3.916398 6.935343 5.314423 7.492542 6.360048 32 H 6.319159 8.041838 6.694348 8.718093 8.126580 33 H 8.413901 9.482838 8.763345 10.623355 10.301725 34 H 5.434304 2.808132 3.957984 1.942664 3.244646 35 H 3.046126 4.320551 2.776656 3.269917 1.941078 36 H 6.327677 4.481189 5.838587 5.052693 5.537912 37 H 1.098087 4.376601 2.141733 4.176322 2.740042 38 H 1.094193 3.772143 2.150143 4.027764 2.879385 39 H 4.238702 1.098527 2.844445 2.139955 3.146640 40 H 2.148931 2.721981 1.100584 2.765733 2.166566 41 H 4.523552 2.219632 3.307122 1.091016 2.180828 42 H 2.703241 2.850383 2.167389 2.144555 1.098517 43 H 5.811269 2.574209 4.640990 3.862125 4.983133 44 H 7.602121 4.582470 6.655442 5.789752 6.877948 26 27 28 29 30 26 C 0.000000 27 C 2.512379 0.000000 28 C 2.423613 2.427479 0.000000 29 C 2.846965 1.453874 1.348381 0.000000 30 H 6.061825 6.639818 5.357023 5.978626 0.000000 31 H 7.220008 8.798579 8.208885 8.869421 5.113920 32 H 9.863789 11.154633 9.313049 10.339882 5.092589 33 H 10.796844 11.329998 9.866905 10.513615 4.792979 34 H 4.490741 6.096820 4.272329 5.432539 7.590806 35 H 5.517683 7.993094 6.719734 7.855619 7.622135 36 H 2.027386 2.064303 3.689487 3.301618 7.234817 37 H 5.514277 7.820178 6.586370 7.665992 5.821762 38 H 4.271181 6.421762 5.550070 6.439254 4.952561 39 H 3.346036 4.720133 2.477434 3.825421 5.096708 40 H 4.813622 6.860892 5.005064 6.283554 5.010112 41 H 2.838040 4.954200 3.818663 4.794440 7.294691 42 H 3.330626 5.839012 4.928353 5.896162 6.647023 43 H 3.361369 3.428708 1.081714 2.130472 5.135449 44 H 3.925786 2.183056 2.123650 1.078899 6.279546 31 32 33 34 35 31 H 0.000000 32 H 6.453877 0.000000 33 H 7.545094 3.768284 0.000000 34 H 9.238646 9.402891 11.383412 0.000000 35 H 6.555027 8.343440 11.033271 4.473855 0.000000 36 H 8.077822 11.494325 12.024546 6.310342 7.172919 37 H 4.188445 6.570108 9.025202 5.747192 2.453144 38 H 3.545425 7.072127 8.814100 5.867218 3.530845 39 H 7.546681 7.751908 9.161414 2.586099 4.911246 40 H 5.820770 6.061812 8.401317 3.838988 3.016642 41 H 8.093555 9.777353 11.579907 2.211467 3.726314 42 H 6.112059 8.773810 10.776677 3.987735 2.266627 43 H 8.476209 8.788400 9.368655 4.073554 6.870591 44 H 9.631296 10.703384 10.592234 6.110492 8.818993 36 37 38 39 40 36 H 0.000000 37 H 7.091075 0.000000 38 H 5.624241 1.790255 0.000000 39 H 5.291063 4.985129 4.583407 0.000000 40 H 6.762762 2.541366 3.054393 2.858194 0.000000 41 H 4.544702 4.883655 4.575157 2.884587 3.814455 42 H 4.911365 2.884395 2.599563 3.800991 3.062852 43 H 4.767671 6.724336 5.889519 2.117708 4.814760 44 H 4.209526 8.582519 7.376088 4.489441 7.059547 41 42 43 44 41 H 0.000000 42 H 2.321869 0.000000 43 H 4.174921 5.349084 0.000000 44 H 5.737516 6.925085 2.489912 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.878105 -1.054619 -1.039436 2 15 0 -2.065559 1.809092 -1.339535 3 15 0 -4.575628 -1.213424 1.396458 4 8 0 -3.008274 0.538768 -1.009185 5 8 0 -4.128554 -1.506167 -0.127016 6 8 0 -0.840346 1.580755 -0.365408 7 8 0 -1.593605 -1.293440 -0.138779 8 8 0 -1.420132 1.472579 -2.760434 9 8 0 -6.039776 -1.841931 1.423568 10 8 0 -4.878874 0.341515 1.346516 11 8 0 3.514316 2.048927 2.780214 12 8 0 2.638627 3.887489 1.084676 13 8 0 1.753515 0.447737 0.432880 14 8 0 -2.934896 -1.685591 -2.364282 15 8 0 -2.821698 3.064572 -1.224929 16 8 0 -3.633271 -1.709433 2.416408 17 8 0 4.220145 0.541048 -1.264120 18 8 0 5.704996 -3.769757 -1.328051 19 7 0 3.740698 -0.773747 0.577791 20 7 0 4.965675 -1.613083 -1.228467 21 6 0 0.441524 2.187747 -0.577580 22 6 0 2.931824 0.266314 1.201576 23 6 0 1.361408 1.815432 0.562576 24 6 0 3.598230 1.665843 1.420065 25 6 0 2.702762 2.581659 0.556877 26 6 0 4.311500 -0.526289 -0.681790 27 6 0 5.097490 -2.912399 -0.709137 28 6 0 3.797018 -2.035416 1.143517 29 6 0 4.442637 -3.075689 0.578595 30 1 0 -1.455475 -2.219269 0.106590 31 1 0 -2.067952 1.380319 -3.473915 32 1 0 -5.031843 0.725351 2.221600 33 1 0 -6.036483 -2.809297 1.386777 34 1 0 4.269010 1.655285 3.243217 35 1 0 2.211976 4.454990 0.424417 36 1 0 5.379238 -1.448903 -2.137473 37 1 0 0.321257 3.278882 -0.605080 38 1 0 0.859491 1.842374 -1.527990 39 1 0 2.676180 -0.098183 2.205841 40 1 0 0.854097 1.995242 1.522570 41 1 0 4.628313 1.690762 1.061423 42 1 0 3.114510 2.573997 -0.461527 43 1 0 3.280622 -2.124480 2.089830 44 1 0 4.478105 -4.044779 1.051491 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1872685 0.0710847 0.0634093 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3760.0059497613 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.13389109 A.U. after 13 cycles Convg = 0.5669D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011400286 RMS 0.002126024 Step number 6 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.48D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00233 0.00334 0.00865 0.01285 0.01347 Eigenvalues --- 0.01395 0.02042 0.02450 0.02515 0.02590 Eigenvalues --- 0.02656 0.02667 0.02733 0.02799 0.02851 Eigenvalues --- 0.02964 0.03052 0.03686 0.04227 0.04678 Eigenvalues --- 0.04980 0.05083 0.05204 0.05274 0.05303 Eigenvalues --- 0.05312 0.05339 0.05370 0.05443 0.05468 Eigenvalues --- 0.05483 0.05519 0.05590 0.05797 0.05833 Eigenvalues --- 0.05971 0.06515 0.07891 0.08481 0.09840 Eigenvalues --- 0.11625 0.12977 0.13683 0.13772 0.13848 Eigenvalues --- 0.13923 0.14511 0.14780 0.14927 0.15472 Eigenvalues --- 0.15602 0.15996 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16020 0.16077 Eigenvalues --- 0.16374 0.17472 0.17719 0.19592 0.19709 Eigenvalues --- 0.21539 0.21571 0.21617 0.21701 0.21947 Eigenvalues --- 0.21965 0.22079 0.22342 0.23539 0.24493 Eigenvalues --- 0.24637 0.24851 0.25003 0.25008 0.25297 Eigenvalues --- 0.25513 0.25847 0.27035 0.27411 0.27978 Eigenvalues --- 0.33627 0.33894 0.34222 0.34298 0.34304 Eigenvalues --- 0.34656 0.37956 0.38231 0.41039 0.41501 Eigenvalues --- 0.41666 0.48493 0.49015 0.49344 0.50636 Eigenvalues --- 0.51215 0.51396 0.53289 0.54996 0.55899 Eigenvalues --- 0.61022 0.61424 0.62752 0.65825 0.76941 Eigenvalues --- 0.77112 0.77174 0.80302 0.91901 0.92904 Eigenvalues --- 0.93548 0.94440 0.94941 0.95586 0.96934 Eigenvalues --- 0.98066 0.98956 0.99964 1.00105 1.00174 Eigenvalues --- 1.032111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.497 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.07041421 RMS(Int)= 0.00174113 Iteration 2 RMS(Cart)= 0.00312110 RMS(Int)= 0.00016588 Iteration 3 RMS(Cart)= 0.00000673 RMS(Int)= 0.00016584 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016584 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02164 0.00653 0.00000 0.02126 0.02126 3.04290 R2 3.04711 0.00874 0.00000 0.02552 0.02552 3.07263 R3 2.99875 0.00973 0.00000 0.02711 0.02711 3.02586 R4 2.77511 0.00160 0.00000 0.00202 0.00202 2.77714 R5 3.05386 0.01000 0.00000 0.02831 0.02831 3.08217 R6 2.98924 0.00702 0.00000 0.02168 0.02168 3.01092 R7 3.01692 0.01140 0.00000 0.03079 0.03079 3.04771 R8 2.77803 0.00172 0.00000 0.00214 0.00214 2.78017 R9 3.05093 0.00957 0.00000 0.02785 0.02785 3.07878 R10 3.01142 0.01014 0.00000 0.02776 0.02776 3.03918 R11 2.99525 0.00922 0.00000 0.02607 0.02607 3.02133 R12 2.78654 0.00141 0.00000 0.00209 0.00209 2.78862 R13 2.71006 0.00503 0.00000 0.02118 0.02118 2.73124 R14 1.82869 0.00372 0.00000 0.01150 0.01150 1.84019 R15 1.82946 0.00355 0.00000 0.01113 0.01113 1.84060 R16 1.82939 0.00345 0.00000 0.01098 0.01098 1.84036 R17 1.82875 0.00353 0.00000 0.01117 0.01117 1.83992 R18 2.67501 0.00001 0.00000 -0.00150 -0.00150 2.67351 R19 1.83108 -0.00011 0.00000 -0.00098 -0.00098 1.83009 R20 2.66437 0.00080 0.00000 -0.00023 -0.00023 2.66413 R21 1.83219 -0.00042 0.00000 -0.00147 -0.00147 1.83072 R22 2.68063 -0.00073 0.00000 -0.00565 -0.00573 2.67489 R23 2.69984 0.00085 0.00000 0.00657 0.00648 2.70631 R24 2.30412 0.00092 0.00000 -0.00051 -0.00051 2.30361 R25 2.30452 0.00039 0.00000 -0.00256 -0.00256 2.30196 R26 2.75480 0.00175 0.00000 0.01110 0.01110 2.76590 R27 2.65478 -0.00039 0.00000 0.00356 0.00370 2.65848 R28 2.61509 0.00078 0.00000 0.00222 0.00222 2.61731 R29 2.61023 0.00108 0.00000 0.00443 0.00458 2.61481 R30 2.65592 0.00405 0.00000 0.01563 0.01564 2.67157 R31 1.91253 0.00192 0.00000 0.00763 0.00763 1.92016 R32 2.85640 -0.00039 0.00000 -0.00373 -0.00373 2.85267 R33 2.07508 -0.00026 0.00000 -0.00115 -0.00115 2.07393 R34 2.06772 0.00006 0.00000 -0.00069 -0.00069 2.06703 R35 2.95820 0.00021 0.00000 0.00157 0.00162 2.95982 R36 2.07592 -0.00038 0.00000 -0.00181 -0.00181 2.07410 R37 2.91922 -0.00068 0.00000 -0.00208 -0.00211 2.91711 R38 2.07980 -0.00041 0.00000 -0.00200 -0.00200 2.07780 R39 2.91880 -0.00187 0.00000 -0.00830 -0.00818 2.91062 R40 2.06172 0.00196 0.00000 0.00651 0.00651 2.06823 R41 2.07590 -0.00153 0.00000 -0.00619 -0.00619 2.06971 R42 2.74742 0.00175 0.00000 0.00947 0.00932 2.75674 R43 2.54807 0.00063 0.00000 0.00015 0.00001 2.54808 R44 2.04414 0.00207 0.00000 0.00917 0.00917 2.05331 R45 2.03882 0.00195 0.00000 0.00888 0.00888 2.04771 A1 1.77749 0.00001 0.00000 -0.00211 -0.00213 1.77536 A2 1.77739 -0.00087 0.00000 -0.00909 -0.00910 1.76829 A3 2.02871 -0.00012 0.00000 0.00242 0.00243 2.03114 A4 1.83840 0.00009 0.00000 -0.00341 -0.00343 1.83497 A5 1.93926 -0.00000 0.00000 0.00073 0.00073 1.93998 A6 2.06994 0.00077 0.00000 0.00912 0.00913 2.07907 A7 1.78491 -0.00097 0.00000 -0.00840 -0.00842 1.77649 A8 1.82563 0.00002 0.00000 -0.00369 -0.00373 1.82190 A9 1.93408 0.00023 0.00000 0.00198 0.00199 1.93607 A10 1.77678 -0.00037 0.00000 -0.00647 -0.00650 1.77028 A11 2.06424 0.00057 0.00000 0.00835 0.00836 2.07260 A12 2.04580 0.00029 0.00000 0.00512 0.00512 2.05092 A13 1.77110 -0.00033 0.00000 -0.00723 -0.00725 1.76385 A14 1.77331 -0.00028 0.00000 -0.00381 -0.00383 1.76948 A15 1.99846 -0.00049 0.00000 -0.00095 -0.00094 1.99752 A16 1.78408 -0.00017 0.00000 -0.00541 -0.00544 1.77864 A17 2.02944 0.00070 0.00000 0.00709 0.00708 2.03653 A18 2.06468 0.00041 0.00000 0.00710 0.00710 2.07178 A19 2.39200 -0.00090 0.00000 -0.00444 -0.00444 2.38756 A20 2.34330 -0.00058 0.00000 -0.00623 -0.00623 2.33707 A21 2.14138 -0.00237 0.00000 -0.02615 -0.02615 2.11523 A22 1.98607 -0.00004 0.00000 -0.01244 -0.01244 1.97363 A23 1.98831 -0.00045 0.00000 -0.01611 -0.01611 1.97220 A24 1.97180 -0.00027 0.00000 -0.01466 -0.01466 1.95714 A25 1.97236 -0.00008 0.00000 -0.01184 -0.01184 1.96052 A26 1.87865 0.00129 0.00000 0.01234 0.01234 1.89099 A27 1.88304 0.00003 0.00000 0.00187 0.00187 1.88491 A28 1.87676 0.00103 0.00000 0.01905 0.01868 1.89544 A29 2.07537 -0.00061 0.00000 0.00007 -0.00008 2.07529 A30 2.09223 -0.00002 0.00000 -0.00100 -0.00117 2.09105 A31 2.10667 0.00066 0.00000 0.00132 0.00163 2.10831 A32 2.24665 0.00032 0.00000 0.00508 0.00540 2.25205 A33 2.00575 -0.00017 0.00000 -0.00184 -0.00201 2.00374 A34 2.03033 -0.00014 0.00000 -0.00314 -0.00331 2.02702 A35 1.90511 -0.00039 0.00000 -0.00522 -0.00522 1.89989 A36 1.90327 0.00008 0.00000 -0.00078 -0.00078 1.90249 A37 1.91383 0.00009 0.00000 -0.00333 -0.00334 1.91050 A38 1.90742 -0.00006 0.00000 0.00187 0.00186 1.90928 A39 1.92300 0.00008 0.00000 0.00157 0.00155 1.92455 A40 1.91105 0.00019 0.00000 0.00586 0.00585 1.91690 A41 1.89681 0.00253 0.00000 0.01412 0.01413 1.91094 A42 1.89116 -0.00197 0.00000 -0.01171 -0.01183 1.87932 A43 1.92253 -0.00049 0.00000 -0.00493 -0.00477 1.91776 A44 2.05033 -0.00127 0.00000 -0.00651 -0.00643 2.04390 A45 1.85832 -0.00115 0.00000 -0.01471 -0.01469 1.84363 A46 1.84223 0.00234 0.00000 0.02355 0.02359 1.86583 A47 1.91171 0.00034 0.00000 -0.00402 -0.00401 1.90770 A48 1.80924 -0.00006 0.00000 0.00506 0.00486 1.81410 A49 1.94131 -0.00060 0.00000 -0.00726 -0.00718 1.93413 A50 1.98611 -0.00034 0.00000 -0.00047 -0.00025 1.98586 A51 1.91472 0.00027 0.00000 0.00244 0.00238 1.91710 A52 1.89909 0.00035 0.00000 0.00398 0.00391 1.90300 A53 1.92924 -0.00067 0.00000 -0.01450 -0.01445 1.91479 A54 1.92000 -0.00185 0.00000 -0.02043 -0.02040 1.89960 A55 1.94512 0.00091 0.00000 0.00535 0.00542 1.95054 A56 1.77756 0.00202 0.00000 0.01470 0.01453 1.79209 A57 1.95678 -0.00079 0.00000 0.00085 0.00065 1.95743 A58 1.92850 0.00039 0.00000 0.01405 0.01403 1.94253 A59 2.00260 0.00048 0.00000 0.00738 0.00743 2.01003 A60 1.94585 0.00021 0.00000 -0.00163 -0.00162 1.94423 A61 1.95040 0.00047 0.00000 0.01263 0.01260 1.96300 A62 1.77956 -0.00051 0.00000 -0.00001 -0.00019 1.77937 A63 1.90225 -0.00017 0.00000 -0.00782 -0.00786 1.89440 A64 1.87199 -0.00064 0.00000 -0.01337 -0.01330 1.85869 A65 2.15552 -0.00181 0.00000 -0.00480 -0.00618 2.14933 A66 2.13556 0.00224 0.00000 0.01073 0.00929 2.14484 A67 1.99181 -0.00037 0.00000 -0.00388 -0.00455 1.98726 A68 2.10498 0.00033 0.00000 0.00012 0.00010 2.10508 A69 2.20798 0.00079 0.00000 0.00779 0.00777 2.21576 A70 1.97020 -0.00112 0.00000 -0.00786 -0.00786 1.96234 A71 2.15507 0.00050 0.00000 0.00345 0.00348 2.15855 A72 1.99684 -0.00009 0.00000 -0.00403 -0.00404 1.99280 A73 2.13126 -0.00040 0.00000 0.00058 0.00056 2.13182 A74 2.09451 0.00000 0.00000 0.00162 0.00147 2.09599 A75 2.06497 0.00010 0.00000 -0.00161 -0.00156 2.06341 A76 2.12360 -0.00009 0.00000 0.00011 0.00017 2.12377 D1 2.84628 0.00013 0.00000 -0.00186 -0.00184 2.84444 D2 0.94977 0.00028 0.00000 0.00503 0.00502 0.95480 D3 -1.32670 0.00007 0.00000 -0.00112 -0.00113 -1.32783 D4 -1.02422 -0.00163 0.00000 -0.05767 -0.05767 -1.08190 D5 0.82497 -0.00254 0.00000 -0.06921 -0.06920 0.75577 D6 3.08755 -0.00150 0.00000 -0.05964 -0.05964 3.02791 D7 2.94020 0.00025 0.00000 0.00456 0.00458 2.94478 D8 1.09094 0.00051 0.00000 0.01098 0.01097 1.10191 D9 -1.09228 -0.00012 0.00000 0.00637 0.00636 -1.08592 D10 -1.01589 -0.00121 0.00000 -0.04762 -0.04763 -1.06352 D11 0.83135 -0.00193 0.00000 -0.05848 -0.05846 0.77289 D12 3.05145 -0.00141 0.00000 -0.05343 -0.05343 2.99801 D13 2.78147 0.00078 0.00000 0.01901 0.01904 2.80051 D14 0.89656 0.00115 0.00000 0.02729 0.02727 0.92383 D15 -1.37249 0.00066 0.00000 0.02003 0.02002 -1.35247 D16 1.08013 0.00127 0.00000 0.02656 0.02654 1.10667 D17 2.93341 0.00011 0.00000 0.01431 0.01432 2.94773 D18 -1.06930 0.00076 0.00000 0.02357 0.02357 -1.04573 D19 2.98921 -0.00034 0.00000 -0.01100 -0.01099 2.97822 D20 1.15314 0.00001 0.00000 -0.00234 -0.00235 1.15079 D21 -1.09334 0.00000 0.00000 -0.00788 -0.00788 -1.10121 D22 1.23694 0.00100 0.00000 0.03229 0.03226 1.26920 D23 3.06451 0.00057 0.00000 0.02481 0.02483 3.08934 D24 -0.94307 0.00146 0.00000 0.03466 0.03467 -0.90840 D25 -2.98331 0.00096 0.00000 0.02475 0.02476 -2.95855 D26 1.47403 0.00144 0.00000 0.03491 0.03490 1.50893 D27 -0.77972 0.00036 0.00000 0.02500 0.02500 -0.75472 D28 3.09734 -0.00025 0.00000 -0.01974 -0.01975 3.07759 D29 1.01462 0.00001 0.00000 -0.01846 -0.01846 0.99615 D30 -1.07773 -0.00034 0.00000 -0.02312 -0.02311 -1.10084 D31 1.49088 -0.00027 0.00000 0.04303 0.04290 1.53378 D32 -2.84280 0.00077 0.00000 0.04158 0.04167 -2.80113 D33 -0.69755 0.00060 0.00000 0.04882 0.04886 -0.64869 D34 -1.31602 -0.00097 0.00000 -0.07135 -0.07146 -1.38748 D35 2.95558 -0.00077 0.00000 -0.07502 -0.07495 2.88063 D36 0.86082 -0.00042 0.00000 -0.06550 -0.06545 0.79536 D37 -2.60779 0.00103 0.00000 0.04552 0.04556 -2.56223 D38 -0.36148 -0.00019 0.00000 0.03893 0.03889 -0.32259 D39 1.64571 0.00124 0.00000 0.05782 0.05782 1.70354 D40 2.79441 -0.00027 0.00000 -0.03775 -0.03793 2.75648 D41 0.66878 -0.00000 0.00000 -0.03805 -0.03836 0.63042 D42 -1.36922 -0.00010 0.00000 -0.04214 -0.04226 -1.41148 D43 1.16715 0.00050 0.00000 0.04887 0.04879 1.21594 D44 -0.98660 0.00197 0.00000 0.05764 0.05772 -0.92888 D45 -3.04546 0.00061 0.00000 0.04240 0.04237 -3.00309 D46 -1.83235 0.00019 0.00000 0.04566 0.04560 -1.78675 D47 2.29709 0.00166 0.00000 0.05443 0.05452 2.35162 D48 0.23823 0.00029 0.00000 0.03918 0.03918 0.27741 D49 0.06113 0.00199 0.00000 0.07416 0.07381 0.13495 D50 -3.05462 -0.00074 0.00000 -0.01404 -0.01391 -3.06853 D51 3.05942 0.00225 0.00000 0.07721 0.07680 3.13622 D52 -0.05634 -0.00048 0.00000 -0.01099 -0.01092 -0.06726 D53 3.05608 0.00022 0.00000 0.00098 0.00087 3.05696 D54 -0.09076 0.00022 0.00000 0.00080 0.00074 -0.09002 D55 0.05918 0.00000 0.00000 -0.00218 -0.00224 0.05694 D56 -3.08767 0.00000 0.00000 -0.00236 -0.00237 -3.09004 D57 -3.08484 -0.00189 0.00000 -0.06774 -0.06811 3.13023 D58 0.03125 0.00074 0.00000 0.01907 0.01910 0.05034 D59 0.02247 -0.00178 0.00000 -0.06429 -0.06461 -0.04214 D60 3.13856 0.00085 0.00000 0.02252 0.02260 -3.12203 D61 3.13149 -0.00020 0.00000 -0.00384 -0.00389 3.12760 D62 -0.00398 -0.00044 0.00000 -0.01211 -0.01220 -0.01619 D63 0.02458 -0.00031 0.00000 -0.00736 -0.00745 0.01712 D64 -3.11090 -0.00055 0.00000 -0.01562 -0.01577 -3.12666 D65 1.27896 -0.00005 0.00000 -0.00406 -0.00399 1.27497 D66 -2.98857 -0.00010 0.00000 -0.00066 -0.00071 -2.98928 D67 -0.85654 0.00031 0.00000 0.00600 0.00598 -0.85056 D68 -2.92408 -0.00022 0.00000 -0.00700 -0.00694 -2.93102 D69 -0.90843 -0.00027 0.00000 -0.00361 -0.00366 -0.91209 D70 1.22360 0.00014 0.00000 0.00306 0.00303 1.22664 D71 -0.82355 0.00003 0.00000 0.00237 0.00244 -0.82111 D72 1.19211 -0.00002 0.00000 0.00576 0.00572 1.19783 D73 -2.95905 0.00039 0.00000 0.01243 0.01241 -2.94664 D74 1.94678 -0.00084 0.00000 -0.04458 -0.04460 1.90218 D75 -0.09292 0.00050 0.00000 -0.02268 -0.02260 -0.11552 D76 -2.15458 -0.00075 0.00000 -0.04794 -0.04793 -2.20251 D77 -2.17979 -0.00004 0.00000 -0.04024 -0.04024 -2.22004 D78 2.06369 0.00131 0.00000 -0.01834 -0.01824 2.04545 D79 0.00203 0.00005 0.00000 -0.04360 -0.04357 -0.04154 D80 -0.11232 -0.00053 0.00000 -0.04542 -0.04543 -0.15775 D81 -2.15202 0.00082 0.00000 -0.02352 -0.02343 -2.17545 D82 2.06950 -0.00044 0.00000 -0.04878 -0.04876 2.02074 D83 -2.80934 0.00094 0.00000 0.02764 0.02763 -2.78170 D84 -0.70346 0.00111 0.00000 0.02949 0.02941 -0.67404 D85 1.27189 0.00009 0.00000 0.01152 0.01152 1.28341 D86 1.39871 0.00075 0.00000 0.02952 0.02951 1.42822 D87 -2.77859 0.00092 0.00000 0.03137 0.03129 -2.74730 D88 -0.80325 -0.00011 0.00000 0.01340 0.01339 -0.78985 D89 -0.74193 0.00038 0.00000 0.02374 0.02370 -0.71823 D90 1.36395 0.00055 0.00000 0.02559 0.02548 1.38943 D91 -2.94388 -0.00048 0.00000 0.00762 0.00758 -2.93631 D92 0.56516 0.00032 0.00000 0.02476 0.02475 0.58991 D93 -1.57983 -0.00005 0.00000 0.01683 0.01685 -1.56298 D94 2.70557 0.00061 0.00000 0.03052 0.03053 2.73610 D95 2.61154 -0.00019 0.00000 0.00711 0.00699 2.61854 D96 0.46655 -0.00056 0.00000 -0.00082 -0.00090 0.46565 D97 -1.53123 0.00010 0.00000 0.01287 0.01277 -1.51846 D98 -1.58983 0.00017 0.00000 0.02244 0.02251 -1.56732 D99 2.54836 -0.00020 0.00000 0.01451 0.01462 2.56298 D100 0.55057 0.00046 0.00000 0.02820 0.02830 0.57887 D101 -3.13400 -0.00039 0.00000 -0.01206 -0.01213 3.13705 D102 -0.00753 -0.00010 0.00000 -0.00329 -0.00335 -0.01088 D103 0.00104 -0.00014 0.00000 -0.00325 -0.00322 -0.00218 D104 3.12751 0.00015 0.00000 0.00552 0.00556 3.13307 D105 -0.02885 0.00036 0.00000 0.00987 0.00990 -0.01895 D106 3.12839 0.00006 0.00000 0.00080 0.00082 3.12921 D107 3.11840 0.00036 0.00000 0.01007 0.01005 3.12845 D108 -0.00755 0.00005 0.00000 0.00101 0.00097 -0.00658 Item Value Threshold Converged? Maximum Force 0.011400 0.002500 NO RMS Force 0.002126 0.001667 NO Maximum Displacement 0.432141 0.010000 NO RMS Displacement 0.071132 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.013619 0.000000 3 P 2.995349 4.846540 0.000000 4 O 1.610232 1.631016 3.410179 0.000000 5 O 1.625965 4.119976 1.629221 2.510042 0.000000 6 O 3.431551 1.593309 4.992100 2.502079 4.535496 7 O 1.601217 3.373256 3.346568 2.483656 2.562670 8 O 3.386036 1.612779 5.916450 2.562902 4.835173 9 O 4.112031 6.099304 1.608265 4.582089 2.499256 10 O 3.430853 4.194326 1.598817 3.048379 2.497767 11 O 8.112109 6.916601 8.787654 7.689507 8.936312 12 O 7.776851 5.700203 8.853413 6.922533 8.787556 13 O 5.163831 4.434596 6.592512 5.008869 6.273640 14 O 1.469597 3.766864 4.153508 2.618233 2.555001 15 O 4.146400 1.471205 5.417970 2.557132 4.920710 16 O 3.618412 5.476662 1.475675 4.218959 2.611919 17 O 7.480724 6.501557 9.462491 7.376170 8.857039 18 O 9.109426 9.564626 10.981107 9.780370 10.281004 19 N 6.906525 6.639894 8.371540 7.096610 8.013475 20 N 7.988628 7.833198 9.953289 8.330824 9.287128 21 C 4.709425 2.648202 6.388913 3.867046 5.927918 22 C 6.450711 5.827755 7.647580 6.384624 7.465810 23 C 5.433422 3.923435 6.716548 4.842183 6.500046 24 C 7.511325 6.297549 8.654039 7.151182 8.543934 25 C 6.915012 5.187189 8.249586 6.286525 8.035415 26 C 7.333978 6.835430 9.189757 7.466722 8.625399 27 C 8.292033 8.600889 10.073794 8.864479 9.456826 28 C 7.149583 7.421514 8.396406 7.605878 8.101487 29 C 7.822136 8.338369 9.231126 8.449558 8.806240 30 H 2.175929 4.341708 3.498919 3.369699 2.791307 31 H 3.533553 2.185689 6.127860 2.790150 4.907960 32 H 4.308202 4.802783 2.164959 3.856776 3.381783 33 H 4.388107 6.720253 2.171474 5.143775 2.783442 34 H 8.838872 7.814060 9.458026 8.523426 9.637364 35 H 7.755825 5.392247 8.973739 6.761894 8.818954 36 H 8.494311 8.199380 10.649327 8.790436 9.877805 37 H 5.432933 2.881483 6.960099 4.333051 6.573351 38 H 4.788831 2.931115 6.893336 4.132318 6.197735 39 H 6.604409 6.262645 7.386992 6.624955 7.411705 40 H 5.525768 4.095143 6.304282 4.862323 6.350913 41 H 8.344649 7.117568 9.653528 8.030199 9.459445 42 H 7.078883 5.293026 8.762017 6.486113 8.353903 43 H 7.023922 7.447191 7.888117 7.499560 7.786782 44 H 8.248211 9.069673 9.460852 9.020797 9.096788 6 7 8 9 10 6 O 0.000000 7 O 2.999196 0.000000 8 O 2.481555 3.779343 0.000000 9 O 6.476166 4.767300 7.105610 0.000000 10 O 4.497217 3.914302 5.543522 2.490766 0.000000 11 O 5.363852 6.815487 7.410505 10.370709 8.512332 12 O 4.442548 6.875379 6.113787 10.406990 8.220814 13 O 2.936428 3.877142 4.617570 8.188958 6.578012 14 O 4.416871 2.648399 3.532175 4.934513 4.697365 15 O 2.637823 4.686702 2.637682 6.495272 4.372108 16 O 5.188130 3.290902 6.513285 2.625964 2.645782 17 O 5.325644 6.368533 5.991761 11.017902 9.482995 18 O 8.509121 7.866085 8.898586 12.336355 11.633296 19 N 5.233932 5.476148 6.506371 9.924713 8.633691 20 N 6.695009 6.748104 7.224564 11.432456 10.327427 21 C 1.445309 4.090934 2.958855 7.901148 5.893063 22 C 4.295927 5.045122 5.995218 9.243374 7.701192 23 C 2.403737 4.413643 4.349544 8.305553 6.355733 24 C 4.780378 6.241125 6.515177 10.261649 8.455687 25 C 3.800153 5.890473 5.404253 9.839039 7.839424 26 C 5.587381 6.070992 6.394344 10.729398 9.398268 27 C 7.453604 6.973215 8.059549 11.489136 10.643664 28 C 6.049766 5.628579 7.331208 9.880480 8.888026 29 C 7.081136 6.365915 8.054000 10.643378 9.862840 30 H 3.905761 0.973786 4.637447 4.807243 4.401495 31 H 3.364900 4.270536 0.974002 7.145987 5.770721 32 H 4.919298 4.567752 6.255354 2.899140 0.973643 33 H 7.047938 4.979496 7.588206 0.973879 3.375421 34 H 6.244833 7.465246 8.257849 11.031278 9.277152 35 H 4.343416 7.029966 5.743678 10.489495 8.232728 36 H 7.175098 7.373100 7.423204 12.112720 10.982600 37 H 2.080011 5.008316 3.303434 8.416520 6.233241 38 H 2.083004 4.222634 2.612245 8.373787 6.546075 39 H 4.698208 5.108081 6.635048 8.960812 7.514527 40 H 2.568318 4.503083 4.881473 7.883427 5.841814 41 H 5.660501 7.075848 7.148596 11.261322 9.495136 42 H 4.073264 6.140121 5.184255 10.336568 8.396088 43 H 6.028439 5.439730 7.576923 9.353907 8.413846 44 H 7.838510 6.782380 8.834785 10.795390 10.231149 11 12 13 14 15 11 O 0.000000 12 O 2.627137 0.000000 13 O 3.298246 3.615381 0.000000 14 O 9.133854 8.701688 5.985030 0.000000 15 O 7.539669 5.987053 5.529258 4.890143 0.000000 16 O 8.104307 8.594855 6.130468 4.830229 6.219265 17 O 4.289343 4.318947 3.086806 7.842125 7.532761 18 O 7.470723 8.583443 6.076805 9.104438 10.914888 19 N 3.593804 4.817419 2.351235 7.484726 7.811205 20 N 5.609209 6.378644 4.206315 8.164350 9.077609 21 C 4.524216 3.257062 2.399805 5.509815 3.435278 22 C 2.439136 3.644896 1.415493 7.262792 6.854280 23 C 3.067429 2.494263 1.432120 6.367638 4.713216 24 C 1.414762 2.438068 2.408996 8.365598 7.072093 25 C 2.404403 1.409798 2.345005 7.749235 5.808724 26 C 4.367804 5.012978 2.999703 7.700406 7.998122 27 C 6.290479 7.446727 4.908863 8.440426 9.924541 28 C 4.445613 6.049370 3.286270 7.697905 8.674748 29 C 5.691235 7.219013 4.437336 8.163576 9.662045 30 H 7.154600 7.511778 4.267246 2.942572 5.654125 31 H 8.384376 7.036818 5.558354 3.368411 2.911675 32 H 8.422990 8.231463 6.841856 5.628600 4.846218 33 H 10.821227 11.005467 8.544743 5.031797 7.249463 34 H 0.968445 3.465411 3.945401 9.836647 8.485327 35 H 3.589926 0.968773 4.066653 8.615462 5.523138 36 H 6.292266 6.771608 4.893999 8.542403 9.410724 37 H 4.798651 2.962454 3.338471 6.234671 3.184758 38 H 5.030601 3.790869 2.562861 5.315311 3.884290 39 H 2.386564 4.177058 2.065152 7.541416 7.263212 40 H 2.922874 2.640085 2.092643 6.649407 4.711189 41 H 2.085023 2.960785 3.203631 9.085066 7.906762 42 H 3.287403 2.089848 2.682521 7.726568 5.971706 43 H 4.286821 6.155043 3.389207 7.727417 8.660168 44 H 6.458624 8.160729 5.286370 8.570768 10.419486 16 17 18 19 20 16 O 0.000000 17 O 9.060564 0.000000 18 O 10.270954 4.574353 0.000000 19 N 7.663056 2.310959 4.065258 0.000000 20 N 9.366993 2.287475 2.288323 2.338513 0.000000 21 C 6.444024 4.222686 7.962082 4.565407 5.929088 22 C 6.979755 2.797279 5.525556 1.463652 3.691564 23 C 6.440719 3.658919 7.339927 3.528882 5.300527 24 C 8.076297 2.894938 6.445413 2.585461 4.410696 25 C 7.927030 3.090966 7.270610 3.515172 5.075319 26 C 8.640589 1.219016 3.598533 1.406806 1.383697 27 C 9.349245 3.622409 1.218144 2.849983 1.413731 28 C 7.516224 3.553572 3.577801 1.385021 2.678028 29 C 8.355511 4.073887 2.397619 2.409876 2.387638 30 H 3.171520 6.650877 7.560323 5.511395 6.706700 31 H 6.890548 6.817393 9.521609 7.380149 7.953472 32 H 2.820812 9.833071 12.068591 8.889145 10.728840 33 H 2.836867 11.303827 12.258197 10.115575 11.528845 34 H 8.667113 4.564210 7.297742 3.687200 5.602387 35 H 8.872438 4.641764 9.076908 5.448064 6.822943 36 H 10.156085 2.474380 2.485491 3.246374 1.016105 37 H 7.129426 4.823810 8.866732 5.419755 6.745902 38 H 6.980954 3.670235 7.361397 4.382222 5.336650 39 H 6.547256 3.840300 5.927102 2.052482 4.389533 40 H 5.961687 4.634915 8.096204 4.144372 6.153192 41 H 9.068339 2.509063 6.048691 2.662060 4.002771 42 H 8.524747 2.402261 6.874858 3.538987 4.603361 43 H 6.879184 4.388333 4.513814 2.081274 3.761531 44 H 8.486056 5.157454 2.703665 3.393544 3.379097 21 22 23 24 25 21 C 0.000000 22 C 3.612362 0.000000 23 C 1.509566 2.312533 0.000000 24 C 3.758982 1.566271 2.395801 0.000000 25 C 2.557548 2.425807 1.543670 1.540234 0.000000 26 C 4.714496 2.472233 3.978169 3.093336 3.696265 27 C 6.886414 4.310033 6.176369 5.272466 6.127635 28 C 5.633774 2.464955 4.602149 3.736277 4.790319 29 C 6.678431 3.727353 5.788805 4.905352 5.924415 30 H 4.892448 5.259766 5.028793 6.599997 6.452161 31 H 3.920191 6.935595 5.322510 7.480638 6.360493 32 H 6.233076 7.861043 6.539771 8.528221 7.968386 33 H 8.452925 9.552656 8.807780 10.674384 10.345318 34 H 5.417663 2.823381 3.943711 1.949855 3.226587 35 H 3.110084 4.340884 2.815584 3.258256 1.941657 36 H 6.325555 4.492394 5.858995 5.022360 5.518983 37 H 1.097479 4.383153 2.140908 4.172365 2.740302 38 H 1.093825 3.752680 2.149248 4.005388 2.880443 39 H 4.264314 1.097567 2.884590 2.158141 3.177866 40 H 2.148134 2.755247 1.099524 2.778414 2.167703 41 H 4.522335 2.223469 3.315880 1.094459 2.189698 42 H 2.687059 2.843933 2.158169 2.128337 1.095244 43 H 5.781094 2.574778 4.646038 3.892423 4.998521 44 H 7.566473 4.591815 6.664365 5.816198 6.889843 26 27 28 29 30 26 C 0.000000 27 C 2.525298 0.000000 28 C 2.427468 2.432837 0.000000 29 C 2.855051 1.458805 1.348384 0.000000 30 H 6.181769 6.732932 5.423308 6.036619 0.000000 31 H 7.214329 8.755342 8.154852 8.801653 5.079992 32 H 9.743580 11.036486 9.132604 10.175189 5.015929 33 H 10.927621 11.476454 9.951492 10.615567 4.836976 34 H 4.498385 6.159914 4.357714 5.520019 7.708085 35 H 5.478602 7.974771 6.731139 7.855422 7.750579 36 H 2.031461 2.072882 3.694019 3.310158 7.380883 37 H 5.490022 7.793970 6.567173 7.637065 5.863715 38 H 4.239304 6.368077 5.485930 6.367640 4.965912 39 H 3.341115 4.720121 2.471904 3.819308 5.211894 40 H 4.838517 6.902790 5.044546 6.321529 5.112782 41 H 2.803755 4.952810 3.835303 4.808081 7.391797 42 H 3.291880 5.812483 4.907651 5.870974 6.704913 43 H 3.367438 3.438939 1.086567 2.134901 5.177441 44 H 3.938568 2.190314 2.127707 1.083599 6.312920 31 32 33 34 35 31 H 0.000000 32 H 6.555888 0.000000 33 H 7.606247 3.790535 0.000000 34 H 9.231023 9.166063 11.432566 0.000000 35 H 6.614745 8.291069 11.128965 4.428918 0.000000 36 H 8.093202 11.428327 12.216852 6.309864 7.114145 37 H 4.176981 6.504701 9.052944 5.736429 2.530615 38 H 3.546645 6.999132 8.851437 5.846513 3.592369 39 H 7.567540 7.575031 9.243795 2.615502 4.965272 40 H 5.828280 5.879788 8.437272 3.834425 3.059726 41 H 8.091351 9.598479 11.643727 2.214919 3.701300 42 H 6.097899 8.628423 10.813433 3.971203 2.257219 43 H 8.414598 8.573484 9.420428 4.176864 6.900249 44 H 9.548757 10.526487 10.681292 6.217032 8.829762 36 37 38 39 40 36 H 0.000000 37 H 7.067503 0.000000 38 H 5.606975 1.793147 0.000000 39 H 5.287758 5.025373 4.581727 0.000000 40 H 6.795031 2.543361 3.052877 2.929372 0.000000 41 H 4.497903 4.887799 4.567199 2.887477 3.833206 42 H 4.871060 2.869387 2.589879 3.807932 3.055616 43 H 4.776962 6.710165 5.822790 2.110330 4.853855 44 H 4.223629 8.554507 7.299226 4.485830 7.101097 41 42 43 44 41 H 0.000000 42 H 2.325235 0.000000 43 H 4.203324 5.334905 0.000000 44 H 5.762172 6.904998 2.495634 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -2.956197 -1.036163 -1.081985 2 15 0 -2.038173 1.819315 -1.374175 3 15 0 -4.575900 -1.209889 1.431678 4 8 0 -3.031260 0.571543 -1.032041 5 8 0 -4.211537 -1.454936 -0.137255 6 8 0 -0.832849 1.562285 -0.364343 7 8 0 -1.653202 -1.317557 -0.194902 8 8 0 -1.364456 1.420321 -2.784127 9 8 0 -6.098008 -1.727025 1.479369 10 8 0 -4.765420 0.377252 1.467470 11 8 0 3.479967 2.027224 2.790710 12 8 0 2.667453 3.870419 1.104205 13 8 0 1.739130 0.430909 0.488605 14 8 0 -3.063572 -1.653792 -2.411165 15 8 0 -2.759503 3.099622 -1.303870 16 8 0 -3.634280 -1.832844 2.381887 17 8 0 4.343763 0.596560 -1.159673 18 8 0 5.732785 -3.756903 -1.366258 19 7 0 3.742278 -0.796584 0.583284 20 7 0 5.012104 -1.590456 -1.212810 21 6 0 0.464782 2.161216 -0.579636 22 6 0 2.930759 0.237140 1.227587 23 6 0 1.363089 1.809651 0.581501 24 6 0 3.595353 1.640200 1.434815 25 6 0 2.710095 2.563623 0.576951 26 6 0 4.346636 -0.513105 -0.655059 27 6 0 5.112089 -2.918181 -0.737642 28 6 0 3.769289 -2.077758 1.108780 29 6 0 4.412020 -3.110855 0.527622 30 1 0 -1.543636 -2.257429 0.035087 31 1 0 -2.011288 1.351774 -3.509103 32 1 0 -4.830867 0.721589 2.375837 33 1 0 -6.158134 -2.697039 1.416929 34 1 0 4.241174 1.674246 3.274297 35 1 0 2.308508 4.456951 0.421811 36 1 0 5.469264 -1.396642 -2.099326 37 1 0 0.350516 3.251328 -0.634951 38 1 0 0.889364 1.784703 -1.514741 39 1 0 2.691957 -0.153345 2.225159 40 1 0 0.843272 2.009893 1.529470 41 1 0 4.635503 1.658420 1.094820 42 1 0 3.121956 2.534729 -0.437491 43 1 0 3.227506 -2.186565 2.044333 44 1 0 4.421522 -4.098496 0.973338 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1859835 0.0703261 0.0630488 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3745.5748198507 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.13680167 A.U. after 12 cycles Convg = 0.8108D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003307367 RMS 0.000749115 Step number 7 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.20D-01 RLast= 3.68D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00233 0.00339 0.00834 0.01239 0.01345 Eigenvalues --- 0.01396 0.02041 0.02429 0.02512 0.02591 Eigenvalues --- 0.02654 0.02667 0.02733 0.02801 0.02856 Eigenvalues --- 0.03005 0.03588 0.03660 0.03761 0.04239 Eigenvalues --- 0.04973 0.05132 0.05169 0.05274 0.05302 Eigenvalues --- 0.05312 0.05373 0.05382 0.05444 0.05464 Eigenvalues --- 0.05483 0.05519 0.05608 0.05814 0.05853 Eigenvalues --- 0.06067 0.06699 0.07942 0.08492 0.09888 Eigenvalues --- 0.11610 0.13069 0.13625 0.13696 0.13823 Eigenvalues --- 0.13836 0.14526 0.14757 0.14903 0.15587 Eigenvalues --- 0.15678 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16014 0.16017 0.16196 Eigenvalues --- 0.16494 0.17697 0.18032 0.19596 0.20076 Eigenvalues --- 0.21485 0.21523 0.21589 0.21672 0.21917 Eigenvalues --- 0.21962 0.22087 0.22337 0.23445 0.24210 Eigenvalues --- 0.24570 0.24977 0.25002 0.25019 0.25161 Eigenvalues --- 0.25595 0.25903 0.27115 0.27467 0.28000 Eigenvalues --- 0.33622 0.33893 0.34271 0.34297 0.34302 Eigenvalues --- 0.34807 0.37983 0.38446 0.41043 0.41635 Eigenvalues --- 0.41692 0.48494 0.49054 0.49648 0.50876 Eigenvalues --- 0.51221 0.51396 0.54135 0.54749 0.55867 Eigenvalues --- 0.61019 0.62117 0.62797 0.66556 0.76941 Eigenvalues --- 0.77113 0.77174 0.80536 0.91900 0.92890 Eigenvalues --- 0.93545 0.94428 0.94883 0.95559 0.96927 Eigenvalues --- 0.98053 0.98967 0.99963 1.00105 1.00179 Eigenvalues --- 1.035591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.429 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.05884 -0.05884 Cosine: 0.995 > 0.970 Length: 1.005 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.05638015 RMS(Int)= 0.00112653 Iteration 2 RMS(Cart)= 0.00216379 RMS(Int)= 0.00006029 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00006027 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04290 -0.00175 0.00125 0.00360 0.00485 3.04775 R2 3.07263 -0.00087 0.00150 0.00566 0.00716 3.07979 R3 3.02586 0.00020 0.00160 0.00678 0.00837 3.03423 R4 2.77714 -0.00039 0.00012 0.00051 0.00063 2.77777 R5 3.08217 0.00001 0.00167 0.00720 0.00887 3.09104 R6 3.01092 -0.00067 0.00128 0.00461 0.00589 3.01681 R7 3.04771 0.00095 0.00181 0.00840 0.01021 3.05792 R8 2.78017 -0.00051 0.00013 0.00044 0.00057 2.78074 R9 3.07878 -0.00024 0.00164 0.00671 0.00835 3.08713 R10 3.03918 -0.00035 0.00163 0.00654 0.00817 3.04735 R11 3.02133 -0.00046 0.00153 0.00590 0.00743 3.02876 R12 2.78862 -0.00058 0.00012 0.00039 0.00051 2.78913 R13 2.73124 0.00034 0.00125 0.00563 0.00688 2.73812 R14 1.84019 -0.00150 0.00068 0.00135 0.00203 1.84222 R15 1.84060 -0.00157 0.00066 0.00121 0.00187 1.84247 R16 1.84036 -0.00161 0.00065 0.00109 0.00174 1.84210 R17 1.83992 -0.00170 0.00066 0.00101 0.00167 1.84159 R18 2.67351 0.00244 -0.00009 0.00587 0.00579 2.67930 R19 1.83009 0.00001 -0.00006 -0.00031 -0.00037 1.82973 R20 2.66413 -0.00030 -0.00001 -0.00071 -0.00072 2.66341 R21 1.83072 0.00023 -0.00009 -0.00002 -0.00011 1.83061 R22 2.67489 0.00055 -0.00034 0.00037 -0.00001 2.67489 R23 2.70631 -0.00049 0.00038 -0.00011 0.00027 2.70659 R24 2.30361 0.00122 -0.00003 0.00138 0.00135 2.30495 R25 2.30196 0.00013 -0.00015 -0.00008 -0.00023 2.30173 R26 2.76590 0.00013 0.00065 0.00231 0.00296 2.76886 R27 2.65848 -0.00114 0.00022 -0.00099 -0.00073 2.65775 R28 2.61731 -0.00090 0.00013 -0.00047 -0.00034 2.61697 R29 2.61481 -0.00191 0.00027 -0.00127 -0.00096 2.61385 R30 2.67157 -0.00068 0.00092 0.00304 0.00397 2.67554 R31 1.92016 -0.00147 0.00045 0.00005 0.00050 1.92066 R32 2.85267 0.00044 -0.00022 0.00045 0.00023 2.85289 R33 2.07393 -0.00020 -0.00007 -0.00079 -0.00086 2.07308 R34 2.06703 -0.00001 -0.00004 -0.00002 -0.00006 2.06697 R35 2.95982 -0.00091 0.00010 -0.00418 -0.00411 2.95571 R36 2.07410 -0.00025 -0.00011 -0.00116 -0.00126 2.07284 R37 2.91711 -0.00006 -0.00012 0.00030 0.00022 2.91733 R38 2.07780 -0.00010 -0.00012 -0.00059 -0.00071 2.07709 R39 2.91062 0.00052 -0.00048 -0.00079 -0.00125 2.90937 R40 2.06823 -0.00099 0.00038 -0.00141 -0.00102 2.06720 R41 2.06971 0.00056 -0.00036 0.00056 0.00019 2.06990 R42 2.75674 -0.00190 0.00055 -0.00062 -0.00012 2.75663 R43 2.54808 0.00017 0.00000 0.00055 0.00051 2.54859 R44 2.05331 -0.00126 0.00054 0.00040 0.00094 2.05425 R45 2.04771 -0.00133 0.00052 0.00013 0.00065 2.04836 A1 1.77536 -0.00009 -0.00013 -0.00226 -0.00238 1.77297 A2 1.76829 0.00058 -0.00054 -0.00063 -0.00117 1.76712 A3 2.03114 -0.00027 0.00014 -0.00038 -0.00024 2.03090 A4 1.83497 0.00004 -0.00020 -0.00066 -0.00086 1.83411 A5 1.93998 0.00005 0.00004 0.00088 0.00092 1.94090 A6 2.07907 -0.00025 0.00054 0.00228 0.00282 2.08189 A7 1.77649 0.00008 -0.00050 -0.00252 -0.00301 1.77348 A8 1.82190 0.00020 -0.00022 -0.00025 -0.00048 1.82142 A9 1.93607 0.00004 0.00012 0.00110 0.00122 1.93729 A10 1.77028 0.00049 -0.00038 -0.00020 -0.00059 1.76969 A11 2.07260 -0.00021 0.00049 0.00162 0.00211 2.07471 A12 2.05092 -0.00049 0.00030 -0.00029 0.00001 2.05093 A13 1.76385 0.00017 -0.00043 -0.00095 -0.00137 1.76248 A14 1.76948 0.00033 -0.00023 -0.00096 -0.00119 1.76829 A15 1.99752 -0.00013 -0.00006 -0.00117 -0.00123 1.99629 A16 1.77864 0.00044 -0.00032 0.00097 0.00064 1.77928 A17 2.03653 -0.00022 0.00042 0.00162 0.00203 2.03856 A18 2.07178 -0.00041 0.00042 0.00021 0.00063 2.07241 A19 2.38756 -0.00331 -0.00026 -0.01378 -0.01404 2.37353 A20 2.33707 -0.00321 -0.00037 -0.01348 -0.01384 2.32322 A21 2.11523 -0.00124 -0.00154 -0.01002 -0.01156 2.10367 A22 1.97363 -0.00005 -0.00073 -0.00264 -0.00338 1.97025 A23 1.97220 -0.00027 -0.00095 -0.00474 -0.00568 1.96652 A24 1.95714 -0.00024 -0.00086 -0.00440 -0.00527 1.95187 A25 1.96052 -0.00025 -0.00070 -0.00425 -0.00495 1.95557 A26 1.89099 -0.00017 0.00073 0.00175 0.00248 1.89347 A27 1.88491 -0.00046 0.00011 -0.00230 -0.00219 1.88272 A28 1.89544 -0.00053 0.00110 0.00380 0.00458 1.90002 A29 2.07529 0.00217 -0.00000 0.00734 0.00730 2.08258 A30 2.09105 -0.00162 -0.00007 -0.00670 -0.00680 2.08425 A31 2.10831 -0.00057 0.00010 -0.00114 -0.00098 2.10732 A32 2.25205 -0.00035 0.00032 0.00011 0.00049 2.25254 A33 2.00374 0.00031 -0.00012 0.00070 0.00054 2.00428 A34 2.02702 0.00004 -0.00019 -0.00069 -0.00092 2.02610 A35 1.89989 0.00015 -0.00031 -0.00108 -0.00139 1.89850 A36 1.90249 -0.00007 -0.00005 -0.00202 -0.00207 1.90042 A37 1.91050 -0.00020 -0.00020 -0.00142 -0.00161 1.90888 A38 1.90928 -0.00016 0.00011 -0.00118 -0.00107 1.90820 A39 1.92455 0.00021 0.00009 0.00327 0.00336 1.92791 A40 1.91690 0.00006 0.00034 0.00234 0.00268 1.91957 A41 1.91094 -0.00154 0.00083 -0.00705 -0.00615 1.90480 A42 1.87932 0.00075 -0.00070 0.00377 0.00288 1.88221 A43 1.91776 0.00035 -0.00028 0.00484 0.00459 1.92235 A44 2.04390 0.00126 -0.00038 0.00447 0.00419 2.04809 A45 1.84363 0.00003 -0.00086 -0.00464 -0.00553 1.83810 A46 1.86583 -0.00086 0.00139 -0.00107 0.00033 1.86616 A47 1.90770 -0.00004 -0.00024 -0.00366 -0.00385 1.90385 A48 1.81410 0.00019 0.00029 0.00370 0.00388 1.81798 A49 1.93413 -0.00008 -0.00042 -0.00151 -0.00193 1.93220 A50 1.98586 -0.00038 -0.00001 -0.00377 -0.00373 1.98213 A51 1.91710 0.00014 0.00014 0.00167 0.00179 1.91889 A52 1.90300 0.00017 0.00023 0.00356 0.00379 1.90679 A53 1.91479 -0.00012 -0.00085 -0.00195 -0.00277 1.91202 A54 1.89960 0.00078 -0.00120 0.00015 -0.00101 1.89859 A55 1.95054 -0.00019 0.00032 0.00193 0.00222 1.95276 A56 1.79209 -0.00053 0.00086 -0.00160 -0.00090 1.79119 A57 1.95743 0.00033 0.00004 -0.00043 -0.00035 1.95708 A58 1.94253 -0.00028 0.00083 0.00158 0.00245 1.94498 A59 2.01003 -0.00046 0.00044 -0.00468 -0.00420 2.00583 A60 1.94423 0.00019 -0.00010 -0.00072 -0.00078 1.94345 A61 1.96300 -0.00036 0.00074 -0.00409 -0.00336 1.95964 A62 1.77937 0.00010 -0.00001 0.00047 0.00036 1.77972 A63 1.89440 0.00023 -0.00046 0.00313 0.00266 1.89705 A64 1.85869 0.00041 -0.00078 0.00733 0.00656 1.86524 A65 2.14933 0.00049 -0.00036 0.00070 -0.00014 2.14920 A66 2.14484 -0.00116 0.00055 0.00049 0.00056 2.14541 A67 1.98726 0.00078 -0.00027 0.00181 0.00123 1.98850 A68 2.10508 -0.00027 0.00001 -0.00062 -0.00060 2.10448 A69 2.21576 -0.00010 0.00046 0.00157 0.00204 2.21779 A70 1.96234 0.00037 -0.00046 -0.00095 -0.00143 1.96091 A71 2.15855 0.00010 0.00020 0.00164 0.00183 2.16038 A72 1.99280 0.00048 -0.00024 0.00140 0.00117 1.99397 A73 2.13182 -0.00058 0.00003 -0.00303 -0.00299 2.12883 A74 2.09599 -0.00030 0.00009 -0.00020 -0.00018 2.09581 A75 2.06341 0.00035 -0.00009 0.00111 0.00104 2.06445 A76 2.12377 -0.00005 0.00001 -0.00095 -0.00092 2.12285 D1 2.84444 0.00036 -0.00011 0.00480 0.00469 2.84913 D2 0.95480 0.00017 0.00030 0.00630 0.00659 0.96139 D3 -1.32783 0.00021 -0.00007 0.00409 0.00403 -1.32380 D4 -1.08190 -0.00224 -0.00339 -0.04996 -0.05335 -1.13525 D5 0.75577 -0.00164 -0.00407 -0.05159 -0.05566 0.70011 D6 3.02791 -0.00189 -0.00351 -0.04857 -0.05208 2.97583 D7 2.94478 0.00015 0.00027 0.00221 0.00248 2.94726 D8 1.10191 0.00004 0.00065 0.00503 0.00567 1.10758 D9 -1.08592 0.00012 0.00037 0.00275 0.00313 -1.08279 D10 -1.06352 -0.00163 -0.00280 -0.03649 -0.03930 -1.10282 D11 0.77289 -0.00102 -0.00344 -0.03759 -0.04103 0.73186 D12 2.99801 -0.00146 -0.00314 -0.03745 -0.04059 2.95742 D13 2.80051 0.00103 0.00112 0.02193 0.02306 2.82357 D14 0.92383 0.00066 0.00160 0.02296 0.02456 0.94839 D15 -1.35247 0.00103 0.00118 0.02234 0.02352 -1.32895 D16 1.10667 0.00057 0.00156 0.01892 0.02048 1.12715 D17 2.94773 0.00087 0.00084 0.01609 0.01693 2.96466 D18 -1.04573 0.00067 0.00139 0.01787 0.01926 -1.02647 D19 2.97822 0.00010 -0.00065 -0.00462 -0.00526 2.97296 D20 1.15079 -0.00049 -0.00014 -0.00514 -0.00528 1.14550 D21 -1.10121 -0.00013 -0.00046 -0.00396 -0.00442 -1.10563 D22 1.26920 0.00065 0.00190 0.02271 0.02461 1.29381 D23 3.08934 0.00116 0.00146 0.02169 0.02315 3.11249 D24 -0.90840 0.00083 0.00204 0.02395 0.02599 -0.88240 D25 -2.95855 0.00100 0.00146 0.02176 0.02322 -2.93533 D26 1.50893 0.00062 0.00205 0.02276 0.02482 1.53374 D27 -0.75472 0.00083 0.00147 0.01956 0.02104 -0.73368 D28 3.07759 -0.00030 -0.00116 -0.01326 -0.01442 3.06317 D29 0.99615 -0.00015 -0.00109 -0.01003 -0.01111 0.98504 D30 -1.10084 -0.00007 -0.00136 -0.01079 -0.01215 -1.11299 D31 1.53378 0.00041 0.00252 0.02928 0.03186 1.56564 D32 -2.80113 0.00014 0.00245 0.02648 0.02887 -2.77226 D33 -0.64869 0.00021 0.00288 0.02988 0.03276 -0.61593 D34 -1.38748 -0.00051 -0.00421 -0.06208 -0.06632 -1.45381 D35 2.88063 -0.00047 -0.00441 -0.05910 -0.06348 2.81715 D36 0.79536 -0.00088 -0.00385 -0.06519 -0.06903 0.72633 D37 -2.56223 -0.00069 0.00268 0.03210 0.03480 -2.52743 D38 -0.32259 0.00037 0.00229 0.03556 0.03790 -0.28469 D39 1.70354 -0.00005 0.00340 0.03897 0.04239 1.74592 D40 2.75648 -0.00063 -0.00223 -0.03134 -0.03359 2.72289 D41 0.63042 -0.00027 -0.00226 -0.02713 -0.02943 0.60098 D42 -1.41148 -0.00054 -0.00249 -0.03262 -0.03510 -1.44658 D43 1.21594 0.00027 0.00287 0.01428 0.01707 1.23301 D44 -0.92888 -0.00040 0.00340 0.01173 0.01518 -0.91369 D45 -3.00309 -0.00008 0.00249 0.01383 0.01634 -2.98675 D46 -1.78675 0.00043 0.00268 0.01842 0.02103 -1.76572 D47 2.35162 -0.00025 0.00321 0.01588 0.01914 2.37076 D48 0.27741 0.00007 0.00231 0.01797 0.02030 0.29770 D49 0.13495 -0.00103 0.00434 -0.02441 -0.02007 0.11487 D50 -3.06853 0.00094 -0.00082 0.02869 0.02790 -3.04063 D51 3.13622 -0.00127 0.00452 -0.02905 -0.02455 3.11167 D52 -0.06726 0.00070 -0.00064 0.02406 0.02342 -0.04383 D53 3.05696 -0.00020 0.00005 -0.01309 -0.01303 3.04393 D54 -0.09002 -0.00017 0.00004 -0.01124 -0.01118 -0.10120 D55 0.05694 -0.00026 -0.00013 -0.00954 -0.00967 0.04727 D56 -3.09004 -0.00023 -0.00014 -0.00768 -0.00782 -3.09786 D57 3.13023 0.00123 -0.00401 0.02709 0.02307 -3.12988 D58 0.05034 -0.00080 0.00112 -0.02587 -0.02476 0.02558 D59 -0.04214 0.00132 -0.00380 0.03188 0.02807 -0.01407 D60 -3.12203 -0.00071 0.00133 -0.02108 -0.01976 3.14140 D61 3.12760 0.00026 -0.00023 0.00834 0.00810 3.13570 D62 -0.01619 0.00039 -0.00072 0.01075 0.01001 -0.00617 D63 0.01712 0.00016 -0.00044 0.00347 0.00303 0.02015 D64 -3.12666 0.00029 -0.00093 0.00588 0.00494 -3.12172 D65 1.27497 0.00001 -0.00023 0.00377 0.00356 1.27852 D66 -2.98928 -0.00001 -0.00004 0.00370 0.00364 -2.98564 D67 -0.85056 0.00005 0.00035 0.00692 0.00727 -0.84329 D68 -2.93102 -0.00008 -0.00041 -0.00001 -0.00039 -2.93142 D69 -0.91209 -0.00010 -0.00022 -0.00007 -0.00031 -0.91240 D70 1.22664 -0.00004 0.00018 0.00315 0.00332 1.22996 D71 -0.82111 0.00003 0.00014 0.00419 0.00436 -0.81675 D72 1.19783 0.00002 0.00034 0.00413 0.00444 1.20227 D73 -2.94664 0.00007 0.00073 0.00735 0.00808 -2.93856 D74 1.90218 0.00025 -0.00262 -0.03102 -0.03367 1.86851 D75 -0.11552 -0.00033 -0.00133 -0.02956 -0.03091 -0.14642 D76 -2.20251 0.00015 -0.00282 -0.03028 -0.03310 -2.23561 D77 -2.22004 -0.00027 -0.00237 -0.03408 -0.03645 -2.25649 D78 2.04545 -0.00085 -0.00107 -0.03262 -0.03369 2.01177 D79 -0.04154 -0.00037 -0.00256 -0.03333 -0.03588 -0.07742 D80 -0.15775 -0.00010 -0.00267 -0.03805 -0.04071 -0.19846 D81 -2.17545 -0.00068 -0.00138 -0.03660 -0.03794 -2.21339 D82 2.02074 -0.00019 -0.00287 -0.03731 -0.04014 1.98060 D83 -2.78170 -0.00030 0.00163 0.00961 0.01125 -2.77045 D84 -0.67404 -0.00024 0.00173 0.00658 0.00833 -0.66571 D85 1.28341 0.00035 0.00068 0.01612 0.01680 1.30021 D86 1.42822 -0.00017 0.00174 0.01367 0.01541 1.44363 D87 -2.74730 -0.00012 0.00184 0.01064 0.01249 -2.73481 D88 -0.78985 0.00047 0.00079 0.02018 0.02096 -0.76889 D89 -0.71823 -0.00021 0.00139 0.01146 0.01285 -0.70538 D90 1.38943 -0.00015 0.00150 0.00843 0.00994 1.39937 D91 -2.93631 0.00043 0.00045 0.01797 0.01840 -2.91790 D92 0.58991 -0.00013 0.00146 0.01041 0.01187 0.60178 D93 -1.56298 0.00026 0.00099 0.01606 0.01705 -1.54593 D94 2.73610 -0.00019 0.00180 0.00976 0.01157 2.74767 D95 2.61854 -0.00020 0.00041 0.00747 0.00786 2.62640 D96 0.46565 0.00019 -0.00005 0.01312 0.01304 0.47869 D97 -1.51846 -0.00025 0.00075 0.00682 0.00757 -1.51090 D98 -1.56732 -0.00025 0.00132 0.00681 0.00812 -1.55920 D99 2.56298 0.00014 0.00086 0.01246 0.01330 2.57628 D100 0.57887 -0.00031 0.00167 0.00616 0.00782 0.58669 D101 3.13705 0.00032 -0.00071 0.00950 0.00878 -3.13735 D102 -0.01088 0.00008 -0.00020 0.00197 0.00176 -0.00912 D103 -0.00218 0.00018 -0.00019 0.00691 0.00672 0.00454 D104 3.13307 -0.00006 0.00033 -0.00063 -0.00030 3.13277 D105 -0.01895 -0.00024 0.00058 -0.00724 -0.00664 -0.02559 D106 3.12921 0.00000 0.00005 0.00056 0.00060 3.12982 D107 3.12845 -0.00028 0.00059 -0.00925 -0.00864 3.11980 D108 -0.00658 -0.00003 0.00006 -0.00145 -0.00140 -0.00797 Item Value Threshold Converged? Maximum Force 0.003307 0.002500 NO RMS Force 0.000749 0.001667 YES Maximum Displacement 0.375572 0.010000 NO RMS Displacement 0.056601 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 3.011904 0.000000 3 P 2.993987 4.871155 0.000000 4 O 1.612799 1.635710 3.428388 0.000000 5 O 1.629756 4.126486 1.633639 2.512534 0.000000 6 O 3.440384 1.596425 4.977576 2.505074 4.535648 7 O 1.605647 3.368713 3.318049 2.487869 2.568349 8 O 3.364618 1.618181 5.920220 2.570402 4.828787 9 O 4.118980 6.104714 1.612588 4.581650 2.504587 10 O 3.423137 4.205309 1.602751 3.056491 2.503016 11 O 8.140881 6.907406 8.732623 7.688803 8.941925 12 O 7.797316 5.689911 8.820316 6.918309 8.789048 13 O 5.211813 4.439483 6.553610 5.032116 6.299796 14 O 1.469930 3.760535 4.155580 2.620537 2.559271 15 O 4.148714 1.471505 5.485564 2.562402 4.940866 16 O 3.613179 5.528088 1.475946 4.257850 2.614900 17 O 7.510245 6.452837 9.428998 7.370007 8.879266 18 O 9.090174 9.473030 10.913468 9.734429 10.273543 19 N 6.959091 6.621475 8.349652 7.115817 8.059423 20 N 7.998286 7.762901 9.905457 8.307388 9.299952 21 C 4.726422 2.645418 6.373717 3.874090 5.935113 22 C 6.511177 5.834223 7.625509 6.415885 7.510559 23 C 5.466999 3.923337 6.687561 4.853509 6.515089 24 C 7.557124 6.295987 8.621086 7.167702 8.570672 25 C 6.947645 5.180808 8.220421 6.294466 8.050469 26 C 7.380463 6.801736 9.167983 7.477431 8.667037 27 C 8.293891 8.528781 10.019458 8.837140 9.466152 28 C 7.193190 7.396843 8.367850 7.618721 8.144446 29 C 7.844339 8.290957 9.188976 8.442961 8.833895 30 H 2.178526 4.337421 3.459429 3.373979 2.796959 31 H 3.516704 2.187566 6.151430 2.802679 4.911601 32 H 4.291316 4.814153 2.165882 3.864965 3.384428 33 H 4.407190 6.735444 2.172545 5.153399 2.797225 34 H 8.890204 7.814755 9.420557 8.539336 9.666607 35 H 7.807610 5.419327 8.993497 6.796000 8.859218 36 H 8.487354 8.110706 10.591924 8.750548 9.875830 37 H 5.436539 2.868550 6.950549 4.326330 6.570610 38 H 4.804798 2.929187 6.875598 4.145123 6.206449 39 H 6.687567 6.300524 7.386856 6.683448 7.480689 40 H 5.553498 4.092814 6.270609 4.864315 6.358332 41 H 8.399002 7.118607 9.625348 8.053380 9.494828 42 H 7.111650 5.279993 8.737037 6.494347 8.371770 43 H 7.078886 7.441910 7.867031 7.526327 7.839790 44 H 8.263724 9.020675 9.413491 9.010641 9.120650 6 7 8 9 10 6 O 0.000000 7 O 3.004867 0.000000 8 O 2.487559 3.736481 0.000000 9 O 6.449710 4.761012 7.110600 0.000000 10 O 4.425159 3.848645 5.555256 2.497830 0.000000 11 O 5.355402 6.855375 7.408202 10.305854 8.343036 12 O 4.441572 6.907812 6.124728 10.351873 8.092812 13 O 2.935766 3.920515 4.622201 8.161074 6.450245 14 O 4.434235 2.654746 3.509185 4.954694 4.713160 15 O 2.642443 4.696203 2.642637 6.526582 4.446065 16 O 5.212322 3.263197 6.513432 2.631570 2.649934 17 O 5.289893 6.393965 5.935976 11.003490 9.365510 18 O 8.437136 7.835333 8.759272 12.319034 11.495789 19 N 5.217757 5.524228 6.465206 9.929011 8.518813 20 N 6.639636 6.748394 7.122163 11.421726 10.200929 21 C 1.448950 4.104235 2.966470 7.876746 5.815368 22 C 4.301217 5.106075 5.991127 9.233685 7.580140 23 C 2.405572 4.451729 4.357800 8.269822 6.235953 24 C 4.781675 6.291601 6.517450 10.228387 8.319461 25 C 3.800623 5.928207 5.410563 9.801486 7.718128 26 C 5.561908 6.109994 6.341842 10.735434 9.290477 27 C 7.395449 6.963358 7.945258 11.480237 10.513229 28 C 6.025905 5.664525 7.271711 9.887947 8.768862 29 C 7.039651 6.376173 7.964285 10.646544 9.738507 30 H 3.913332 0.974859 4.589245 4.802902 4.331193 31 H 3.371027 4.235069 0.974991 7.172260 5.818546 32 H 4.827158 4.478727 6.260724 2.915475 0.974526 33 H 7.043830 4.995940 7.597979 0.974799 3.381681 34 H 6.246758 7.528657 8.263001 10.987558 9.118958 35 H 4.383047 7.090015 5.785449 10.485213 8.172567 36 H 7.107821 7.358120 7.302875 12.091803 10.851335 37 H 2.081330 5.016485 3.309709 8.386119 6.166294 38 H 2.084988 4.221254 2.618414 8.358000 6.481083 39 H 4.732109 5.193187 6.652375 8.971896 7.411748 40 H 2.567381 4.546289 4.887348 7.832834 5.701768 41 H 5.665572 7.131403 7.155822 11.236756 9.365506 42 H 4.070580 6.173057 5.185562 10.308801 8.288974 43 H 6.019368 5.489067 7.535801 9.366320 8.298121 44 H 7.794648 6.784225 8.738498 10.798902 10.104561 11 12 13 14 15 11 O 0.000000 12 O 2.629827 0.000000 13 O 3.281595 3.614089 0.000000 14 O 9.186125 8.739026 6.061660 0.000000 15 O 7.521569 5.956240 5.525410 4.873289 0.000000 16 O 8.104512 8.623522 6.110229 4.807025 6.326725 17 O 4.307961 4.292035 3.099833 7.903571 7.456333 18 O 7.514797 8.571253 6.058129 9.108777 10.812474 19 N 3.610275 4.806376 2.347401 7.565501 7.782715 20 N 5.642192 6.360221 4.199193 8.203874 8.990018 21 C 4.516634 3.258065 2.396741 5.539267 3.421675 22 C 2.437383 3.643329 1.415489 7.348779 6.852430 23 C 3.057249 2.490719 1.432265 6.420247 4.701642 24 C 1.417824 2.436553 2.409715 8.436741 7.055845 25 C 2.405421 1.409414 2.348754 7.802806 5.783451 26 C 4.385589 4.992130 3.009834 7.779227 7.944340 27 C 6.329399 7.435606 4.893343 8.468985 9.842706 28 C 4.468154 6.043749 3.267662 7.767335 8.648340 29 C 5.723026 7.212328 4.417223 8.211695 9.612322 30 H 7.211173 7.556082 4.320068 2.946351 5.664850 31 H 8.382485 7.040730 5.570413 3.342042 2.906082 32 H 8.186815 8.059681 6.654907 5.634733 4.941554 33 H 10.800205 10.986098 8.554815 5.059386 7.283472 34 H 0.968250 3.454476 3.945301 9.913812 8.473334 35 H 3.593280 0.968715 4.084184 8.676271 5.528888 36 H 6.328652 6.750156 4.888436 8.564409 9.299247 37 H 4.796582 2.964370 3.335433 6.244135 3.155829 38 H 5.023168 3.799380 2.560099 5.348989 3.869577 39 H 2.386775 4.194381 2.067878 7.643859 7.302083 40 H 2.917582 2.634697 2.091122 6.691759 4.702714 41 H 2.088809 2.957018 3.214765 9.169010 7.887695 42 H 3.294450 2.087295 2.697422 7.782889 5.932613 43 H 4.304042 6.157082 3.367884 7.804565 8.659631 44 H 6.490430 8.156269 5.260991 8.609867 10.372796 16 17 18 19 20 16 O 0.000000 17 O 9.039544 0.000000 18 O 10.181441 4.576181 0.000000 19 N 7.649106 2.311141 4.067217 0.000000 20 N 9.312702 2.287985 2.289697 2.338701 0.000000 21 C 6.464546 4.168857 7.881357 4.531749 5.859234 22 C 6.980998 2.805594 5.527525 1.465217 3.695101 23 C 6.455365 3.638941 7.309733 3.519094 5.274267 24 C 8.082571 2.905585 6.464210 2.588205 4.425007 25 C 7.942712 3.065994 7.250267 3.499157 5.052534 26 C 8.622079 1.219729 3.599536 1.406419 1.383190 27 C 9.279076 3.625118 1.218023 2.852142 1.415832 28 C 7.485121 3.553095 3.578483 1.384842 2.676953 29 C 8.298595 4.075155 2.398661 2.411135 2.388178 30 H 3.112211 6.695531 7.548010 5.580045 6.728113 31 H 6.902293 6.765944 9.385958 7.348067 7.857312 32 H 2.815528 9.660659 11.873371 8.709656 10.544331 33 H 2.830647 11.331214 12.284848 10.164319 11.562118 34 H 8.683020 4.600646 7.382931 3.729817 5.667891 35 H 8.950550 4.578625 9.029547 5.423815 6.770026 36 H 10.092065 2.475154 2.486178 3.246854 1.016370 37 H 7.168115 4.757034 8.782003 5.384880 6.669517 38 H 6.978047 3.605089 7.249579 4.328643 5.241203 39 H 6.572939 3.844318 5.921706 2.049161 4.386315 40 H 5.993065 4.625995 8.090144 4.156655 6.147103 41 H 9.071995 2.540090 6.084040 2.666424 4.034276 42 H 8.533394 2.365893 6.840277 3.515185 4.567756 43 H 6.859366 4.389196 4.513760 2.082283 3.761033 44 H 8.416840 5.159030 2.706649 3.394369 3.380775 21 22 23 24 25 21 C 0.000000 22 C 3.605913 0.000000 23 C 1.509686 2.316447 0.000000 24 C 3.754447 1.564095 2.395723 0.000000 25 C 2.554628 2.422715 1.543784 1.539574 0.000000 26 C 4.669544 2.478566 3.964320 3.099007 3.674514 27 C 6.816779 4.312268 6.151190 5.288839 6.108923 28 C 5.594814 2.461299 4.589649 3.740551 4.776350 29 C 6.624201 3.725699 5.769926 4.915444 5.908617 30 H 4.909001 5.336189 5.075556 6.665578 6.501161 31 H 3.924643 6.938259 5.330865 7.484467 6.364224 32 H 6.126666 7.674351 6.372204 8.329141 7.797370 33 H 8.453958 9.585166 8.806927 10.683215 10.344444 34 H 5.415033 2.838387 3.941837 1.954067 3.224133 35 H 3.144223 4.341961 2.840002 3.248473 1.939809 36 H 6.245587 4.497277 5.828427 5.039940 5.494749 37 H 1.097025 4.377489 2.139891 4.167843 2.735318 38 H 1.093795 3.735249 2.151749 3.999258 2.881710 39 H 4.284449 1.096899 2.911121 2.156012 3.189992 40 H 2.149259 2.775214 1.099147 2.786531 2.170326 41 H 4.520611 2.220875 3.319693 1.093918 2.190457 42 H 2.677676 2.841474 2.160317 2.132809 1.095346 43 H 5.757609 2.569353 4.641613 3.893928 4.991113 44 H 7.511709 4.587759 6.644692 5.825284 6.874774 26 27 28 29 30 26 C 0.000000 27 C 2.527036 0.000000 28 C 2.426297 2.432889 0.000000 29 C 2.855495 1.458743 1.348654 0.000000 30 H 6.241163 6.743031 5.481100 6.067489 0.000000 31 H 7.169561 8.647675 8.105946 8.721512 5.037822 32 H 9.575502 10.846079 8.946624 9.986394 4.917072 33 H 10.977392 11.512200 10.004678 10.664539 4.857128 34 H 4.538938 6.237160 4.413712 5.589733 7.792174 35 H 5.430786 7.933611 6.714916 7.830193 7.818326 36 H 2.031558 2.074407 3.693125 3.310655 7.386628 37 H 5.436749 7.721674 6.530858 7.584288 5.876274 38 H 4.176313 6.268897 5.421147 6.284157 4.964802 39 H 3.340373 4.714796 2.462576 3.810337 5.310496 40 H 4.841252 6.901613 5.058801 6.329374 5.167460 41 H 2.819233 4.982924 3.839848 4.823810 7.463107 42 H 3.260077 5.780618 4.883935 5.843365 6.748550 43 H 3.367618 3.438386 1.087064 2.133823 5.247845 44 H 3.939379 2.191198 2.127702 1.083944 6.333552 31 32 33 34 35 31 H 0.000000 32 H 6.602418 0.000000 33 H 7.632110 3.799368 0.000000 34 H 9.237813 8.935404 11.436490 0.000000 35 H 6.646051 8.198137 11.154877 4.412200 0.000000 36 H 7.975951 11.242638 12.238856 6.378204 7.050099 37 H 4.173249 6.419809 9.045269 5.733720 2.569355 38 H 3.552656 6.903837 8.858571 5.843343 3.623102 39 H 7.592210 7.401754 9.296560 2.626117 4.993387 40 H 5.833045 5.689943 8.423784 3.838857 3.091605 41 H 8.100304 9.403916 11.662517 2.213590 3.674185 42 H 6.096451 8.474549 10.820993 3.975292 2.232230 43 H 8.384625 8.387736 9.478340 4.225027 6.901431 44 H 9.462085 10.334680 10.730719 6.288545 8.809328 36 37 38 39 40 36 H 0.000000 37 H 6.977298 0.000000 38 H 5.502352 1.794434 0.000000 39 H 5.286256 5.050599 4.583056 0.000000 40 H 6.782131 2.544907 3.054680 2.981945 0.000000 41 H 4.537850 4.882699 4.566427 2.871379 3.841279 42 H 4.833533 2.850875 2.587590 3.814599 3.057473 43 H 4.776614 6.692450 5.773810 2.099693 4.877890 44 H 4.225467 8.502883 7.213817 4.474038 7.109406 41 42 43 44 41 H 0.000000 42 H 2.335216 0.000000 43 H 4.199853 5.318953 0.000000 44 H 5.775767 6.878076 2.492746 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.001173 -1.022676 -1.090836 2 15 0 -2.001323 1.799052 -1.422067 3 15 0 -4.550333 -1.182297 1.466230 4 8 0 -3.036890 0.589178 -1.048767 5 8 0 -4.258189 -1.403166 -0.125827 6 8 0 -0.816123 1.539166 -0.384603 7 8 0 -1.692362 -1.329975 -0.212950 8 8 0 -1.318705 1.328585 -2.811744 9 8 0 -6.104750 -1.602340 1.554500 10 8 0 -4.633217 0.416011 1.551980 11 8 0 3.451826 2.045245 2.810523 12 8 0 2.672283 3.865748 1.080184 13 8 0 1.736375 0.417757 0.535138 14 8 0 -3.140630 -1.644291 -2.415540 15 8 0 -2.685317 3.101846 -1.407661 16 8 0 -3.616908 -1.893581 2.361332 17 8 0 4.332426 0.595553 -1.149460 18 8 0 5.655926 -3.778062 -1.396995 19 7 0 3.745310 -0.794739 0.600899 20 7 0 4.975290 -1.599182 -1.218317 21 6 0 0.492400 2.122747 -0.600603 22 6 0 2.939139 0.236614 1.259123 23 6 0 1.369576 1.801349 0.585322 24 6 0 3.594801 1.642567 1.458623 25 6 0 2.719352 2.550538 0.575749 26 6 0 4.347647 -0.511700 -0.638090 27 6 0 5.062601 -2.932852 -0.751112 28 6 0 3.762116 -2.078799 1.119257 29 6 0 4.382940 -3.118833 0.526152 30 1 0 -1.603786 -2.272835 0.018392 31 1 0 -1.959265 1.271014 -3.544531 32 1 0 -4.622245 0.733965 2.473113 33 1 0 -6.223803 -2.567566 1.488175 34 1 0 4.218486 1.726384 3.308587 35 1 0 2.375711 4.448002 0.365038 36 1 0 5.415287 -1.409942 -2.114753 37 1 0 0.385665 3.210980 -0.689037 38 1 0 0.925045 1.713792 -1.518187 39 1 0 2.722283 -0.159316 2.258823 40 1 0 0.835754 2.028283 1.518949 41 1 0 4.640099 1.659286 1.136555 42 1 0 3.137023 2.508506 -0.435966 43 1 0 3.229577 -2.187153 2.060730 44 1 0 4.383015 -4.108315 0.968713 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1849425 0.0705223 0.0635496 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3745.6807518031 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.13783059 A.U. after 12 cycles Convg = 0.6144D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003495923 RMS 0.000899577 Step number 8 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 2.62D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00335 0.00507 0.01009 0.01343 Eigenvalues --- 0.01409 0.02042 0.02279 0.02497 0.02593 Eigenvalues --- 0.02640 0.02667 0.02697 0.02734 0.02825 Eigenvalues --- 0.02856 0.03008 0.03654 0.04076 0.04347 Eigenvalues --- 0.04973 0.05186 0.05204 0.05289 0.05308 Eigenvalues --- 0.05320 0.05379 0.05407 0.05454 0.05469 Eigenvalues --- 0.05486 0.05522 0.05610 0.05816 0.05842 Eigenvalues --- 0.06062 0.06699 0.07915 0.08536 0.09868 Eigenvalues --- 0.11617 0.13041 0.13595 0.13678 0.13815 Eigenvalues --- 0.13857 0.14545 0.14756 0.14906 0.15622 Eigenvalues --- 0.15885 0.15988 0.15998 0.15999 0.16000 Eigenvalues --- 0.16001 0.16004 0.16009 0.16120 0.16241 Eigenvalues --- 0.16517 0.17763 0.17817 0.19566 0.20198 Eigenvalues --- 0.21473 0.21515 0.21582 0.21673 0.21912 Eigenvalues --- 0.21982 0.22117 0.22340 0.23639 0.23831 Eigenvalues --- 0.24565 0.24878 0.25002 0.25015 0.25208 Eigenvalues --- 0.25483 0.25728 0.27126 0.27414 0.27980 Eigenvalues --- 0.33630 0.33894 0.34271 0.34298 0.34313 Eigenvalues --- 0.34761 0.38013 0.38480 0.41174 0.41513 Eigenvalues --- 0.42037 0.48493 0.49027 0.49598 0.51111 Eigenvalues --- 0.51219 0.51399 0.54518 0.55859 0.57394 Eigenvalues --- 0.61021 0.62434 0.63538 0.76939 0.77110 Eigenvalues --- 0.77173 0.79177 0.81302 0.91900 0.92810 Eigenvalues --- 0.93549 0.94410 0.94879 0.95935 0.96972 Eigenvalues --- 0.98087 0.98944 0.99969 1.00105 1.00281 Eigenvalues --- 1.045971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.932 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.07563 -1.07563 Cosine: 0.932 > 0.500 Length: 1.073 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.14597678 RMS(Int)= 0.00980280 Iteration 2 RMS(Cart)= 0.02009632 RMS(Int)= 0.00023214 Iteration 3 RMS(Cart)= 0.00038181 RMS(Int)= 0.00018212 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00018212 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04775 -0.00309 0.00522 0.00215 0.00737 3.05512 R2 3.07979 -0.00295 0.00770 0.00455 0.01225 3.09204 R3 3.03423 -0.00258 0.00901 0.00531 0.01432 3.04855 R4 2.77777 -0.00089 0.00068 0.00023 0.00091 2.77867 R5 3.09104 -0.00250 0.00954 0.00669 0.01623 3.10727 R6 3.01681 -0.00271 0.00633 0.00263 0.00897 3.02577 R7 3.05792 -0.00232 0.01098 0.00733 0.01831 3.07623 R8 2.78074 -0.00097 0.00061 0.00020 0.00081 2.78155 R9 3.08713 -0.00280 0.00898 0.00538 0.01436 3.10149 R10 3.04735 -0.00350 0.00879 0.00410 0.01289 3.06024 R11 3.02876 -0.00303 0.00800 0.00402 0.01201 3.04077 R12 2.78913 -0.00081 0.00055 0.00049 0.00104 2.79017 R13 2.73812 -0.00073 0.00740 0.00625 0.01365 2.75177 R14 1.84222 -0.00223 0.00218 0.00017 0.00235 1.84457 R15 1.84247 -0.00230 0.00201 -0.00011 0.00190 1.84436 R16 1.84210 -0.00229 0.00187 -0.00024 0.00163 1.84373 R17 1.84159 -0.00235 0.00179 -0.00034 0.00145 1.84304 R18 2.67930 0.00026 0.00622 0.00257 0.00879 2.68809 R19 1.82973 0.00006 -0.00040 -0.00045 -0.00085 1.82888 R20 2.66341 0.00080 -0.00078 0.00404 0.00326 2.66667 R21 1.83061 0.00011 -0.00012 -0.00036 -0.00047 1.83013 R22 2.67489 0.00046 -0.00001 0.00105 0.00085 2.67574 R23 2.70659 0.00022 0.00030 0.00265 0.00287 2.70946 R24 2.30495 0.00052 0.00145 0.00216 0.00361 2.30856 R25 2.30173 -0.00007 -0.00025 0.00029 0.00004 2.30177 R26 2.76886 0.00052 0.00318 0.00601 0.00919 2.77805 R27 2.65775 -0.00149 -0.00079 -0.00313 -0.00388 2.65387 R28 2.61697 -0.00081 -0.00036 -0.00063 -0.00099 2.61598 R29 2.61385 -0.00205 -0.00103 -0.00326 -0.00425 2.60960 R30 2.67554 -0.00172 0.00427 0.00176 0.00603 2.68157 R31 1.92066 -0.00172 0.00054 -0.00097 -0.00043 1.92023 R32 2.85289 0.00046 0.00024 0.00144 0.00169 2.85458 R33 2.07308 0.00002 -0.00092 -0.00012 -0.00104 2.07203 R34 2.06697 -0.00016 -0.00006 -0.00084 -0.00090 2.06607 R35 2.95571 -0.00063 -0.00442 -0.00654 -0.01101 2.94470 R36 2.07284 -0.00003 -0.00136 -0.00100 -0.00236 2.07048 R37 2.91733 -0.00017 0.00023 -0.00067 -0.00031 2.91702 R38 2.07709 -0.00012 -0.00077 -0.00118 -0.00195 2.07514 R39 2.90937 0.00071 -0.00134 0.00152 0.00033 2.90971 R40 2.06720 -0.00059 -0.00110 -0.00205 -0.00315 2.06405 R41 2.06990 -0.00006 0.00021 -0.00166 -0.00145 2.06845 R42 2.75663 -0.00214 -0.00013 -0.00298 -0.00314 2.75348 R43 2.54859 0.00001 0.00055 0.00111 0.00162 2.55021 R44 2.05425 -0.00164 0.00101 -0.00085 0.00016 2.05441 R45 2.04836 -0.00157 0.00070 -0.00092 -0.00022 2.04814 A1 1.77297 -0.00008 -0.00256 -0.00451 -0.00708 1.76589 A2 1.76712 0.00094 -0.00126 0.00279 0.00152 1.76864 A3 2.03090 -0.00025 -0.00026 -0.00077 -0.00104 2.02987 A4 1.83411 -0.00008 -0.00093 -0.00213 -0.00306 1.83104 A5 1.94090 0.00007 0.00099 0.00178 0.00276 1.94367 A6 2.08189 -0.00050 0.00303 0.00176 0.00478 2.08667 A7 1.77348 0.00042 -0.00324 -0.00152 -0.00477 1.76871 A8 1.82142 0.00036 -0.00051 0.00220 0.00169 1.82311 A9 1.93729 -0.00015 0.00131 0.00064 0.00195 1.93924 A10 1.76969 0.00047 -0.00063 -0.00046 -0.00110 1.76860 A11 2.07471 -0.00034 0.00227 0.00077 0.00305 2.07776 A12 2.05093 -0.00054 0.00001 -0.00149 -0.00148 2.04945 A13 1.76248 0.00024 -0.00148 -0.00001 -0.00149 1.76099 A14 1.76829 0.00063 -0.00128 0.00108 -0.00020 1.76810 A15 1.99629 0.00006 -0.00132 -0.00050 -0.00182 1.99447 A16 1.77928 0.00031 0.00069 0.00097 0.00166 1.78094 A17 2.03856 -0.00044 0.00218 0.00070 0.00288 2.04144 A18 2.07241 -0.00057 0.00067 -0.00187 -0.00120 2.07121 A19 2.37353 -0.00274 -0.01510 -0.02264 -0.03773 2.33579 A20 2.32322 -0.00336 -0.01489 -0.02777 -0.04266 2.28056 A21 2.10367 -0.00060 -0.01243 -0.01227 -0.02470 2.07897 A22 1.97025 0.00000 -0.00363 -0.00164 -0.00527 1.96498 A23 1.96652 -0.00014 -0.00611 -0.00498 -0.01109 1.95543 A24 1.95187 -0.00016 -0.00566 -0.00466 -0.01032 1.94155 A25 1.95557 -0.00011 -0.00532 -0.00417 -0.00949 1.94608 A26 1.89347 -0.00071 0.00266 -0.00468 -0.00201 1.89146 A27 1.88272 0.00004 -0.00236 0.00132 -0.00104 1.88168 A28 1.90002 0.00025 0.00493 0.00931 0.01250 1.91253 A29 2.08258 0.00109 0.00785 0.00836 0.01612 2.09871 A30 2.08425 -0.00047 -0.00732 -0.00663 -0.01398 2.07027 A31 2.10732 -0.00063 -0.00106 -0.00289 -0.00391 2.10341 A32 2.25254 -0.00032 0.00052 -0.00004 0.00050 2.25304 A33 2.00428 0.00023 0.00058 0.00069 0.00122 2.00550 A34 2.02610 0.00010 -0.00099 -0.00049 -0.00153 2.02457 A35 1.89850 0.00027 -0.00149 0.00057 -0.00093 1.89758 A36 1.90042 -0.00008 -0.00223 -0.00026 -0.00249 1.89792 A37 1.90888 -0.00007 -0.00174 -0.00143 -0.00317 1.90571 A38 1.90820 0.00004 -0.00115 0.00108 -0.00008 1.90812 A39 1.92791 -0.00022 0.00361 -0.00219 0.00142 1.92933 A40 1.91957 0.00007 0.00288 0.00224 0.00511 1.92469 A41 1.90480 -0.00029 -0.00661 0.00008 -0.00622 1.89858 A42 1.88221 -0.00015 0.00310 -0.00076 0.00145 1.88366 A43 1.92235 0.00010 0.00494 0.00018 0.00529 1.92764 A44 2.04809 0.00075 0.00451 0.00819 0.01315 2.06124 A45 1.83810 0.00006 -0.00595 -0.00409 -0.01018 1.82791 A46 1.86616 -0.00049 0.00036 -0.00399 -0.00351 1.86265 A47 1.90385 0.00041 -0.00414 0.00272 -0.00112 1.90273 A48 1.81798 -0.00011 0.00417 0.00709 0.01065 1.82862 A49 1.93220 -0.00002 -0.00207 0.00091 -0.00110 1.93110 A50 1.98213 -0.00025 -0.00401 -0.00613 -0.00981 1.97232 A51 1.91889 -0.00008 0.00193 -0.00253 -0.00074 1.91815 A52 1.90679 0.00005 0.00408 -0.00148 0.00258 1.90937 A53 1.91202 -0.00024 -0.00298 -0.00617 -0.00903 1.90300 A54 1.89859 0.00026 -0.00109 -0.00274 -0.00368 1.89491 A55 1.95276 -0.00015 0.00239 -0.00147 0.00080 1.95356 A56 1.79119 0.00017 -0.00097 0.00600 0.00439 1.79558 A57 1.95708 0.00020 -0.00037 0.00276 0.00259 1.95967 A58 1.94498 -0.00021 0.00263 0.00192 0.00475 1.94973 A59 2.00583 -0.00066 -0.00452 -0.00979 -0.01408 1.99175 A60 1.94345 0.00063 -0.00084 0.00564 0.00500 1.94844 A61 1.95964 -0.00018 -0.00362 -0.00287 -0.00662 1.95303 A62 1.77972 -0.00003 0.00038 0.00181 0.00165 1.78137 A63 1.89705 0.00034 0.00286 0.00390 0.00672 1.90377 A64 1.86524 -0.00003 0.00705 0.00258 0.00970 1.87495 A65 2.14920 0.00051 -0.00015 0.00054 -0.00005 2.14915 A66 2.14541 -0.00133 0.00061 -0.00317 -0.00301 2.14239 A67 1.98850 0.00081 0.00132 0.00212 0.00314 1.99164 A68 2.10448 -0.00033 -0.00065 -0.00108 -0.00173 2.10275 A69 2.21779 -0.00022 0.00219 0.00202 0.00421 2.22200 A70 1.96091 0.00055 -0.00154 -0.00093 -0.00251 1.95841 A71 2.16038 -0.00010 0.00197 0.00180 0.00375 2.16413 A72 1.99397 0.00041 0.00126 0.00156 0.00282 1.99679 A73 2.12883 -0.00031 -0.00322 -0.00339 -0.00660 2.12223 A74 2.09581 -0.00032 -0.00019 -0.00066 -0.00091 2.09489 A75 2.06445 0.00028 0.00112 0.00176 0.00290 2.06735 A76 2.12285 0.00004 -0.00099 -0.00099 -0.00196 2.12089 D1 2.84913 0.00039 0.00504 0.01296 0.01800 2.86713 D2 0.96139 0.00023 0.00709 0.01568 0.02277 0.98416 D3 -1.32380 0.00028 0.00433 0.01160 0.01593 -1.30787 D4 -1.13525 -0.00240 -0.05739 -0.10400 -0.16139 -1.29664 D5 0.70011 -0.00145 -0.05987 -0.10311 -0.16297 0.53713 D6 2.97583 -0.00209 -0.05602 -0.10124 -0.15726 2.81857 D7 2.94726 0.00003 0.00267 0.00027 0.00293 2.95019 D8 1.10758 -0.00018 0.00610 0.00477 0.01088 1.11846 D9 -1.08279 0.00017 0.00336 0.00295 0.00631 -1.07648 D10 -1.10282 -0.00164 -0.04227 -0.07173 -0.11400 -1.21683 D11 0.73186 -0.00090 -0.04413 -0.07210 -0.11623 0.61563 D12 2.95742 -0.00141 -0.04366 -0.07204 -0.11570 2.84172 D13 2.82357 0.00127 0.02480 0.05197 0.07677 2.90034 D14 0.94839 0.00064 0.02642 0.05019 0.07660 1.02499 D15 -1.32895 0.00120 0.02530 0.05205 0.07735 -1.25161 D16 1.12715 0.00035 0.02203 0.03506 0.05709 1.18423 D17 2.96466 0.00104 0.01821 0.03390 0.05211 3.01677 D18 -1.02647 0.00061 0.02072 0.03345 0.05417 -0.97230 D19 2.97296 0.00005 -0.00566 -0.01158 -0.01724 2.95572 D20 1.14550 -0.00051 -0.00568 -0.01287 -0.01855 1.12695 D21 -1.10563 -0.00029 -0.00475 -0.01101 -0.01576 -1.12140 D22 1.29381 0.00052 0.02647 0.04207 0.06854 1.36235 D23 3.11249 0.00133 0.02490 0.04345 0.06835 -3.10234 D24 -0.88240 0.00052 0.02796 0.04230 0.07027 -0.81213 D25 -2.93533 0.00084 0.02497 0.04105 0.06602 -2.86931 D26 1.53374 0.00034 0.02669 0.04052 0.06722 1.60096 D27 -0.73368 0.00107 0.02263 0.04007 0.06270 -0.67098 D28 3.06317 0.00000 -0.01551 -0.01376 -0.02927 3.03390 D29 0.98504 -0.00016 -0.01196 -0.01524 -0.02720 0.95784 D30 -1.11299 -0.00015 -0.01307 -0.01695 -0.03002 -1.14301 D31 1.56564 0.00014 0.03427 0.04852 0.08307 1.64871 D32 -2.77226 0.00035 0.03106 0.05104 0.08182 -2.69044 D33 -0.61593 0.00016 0.03524 0.05055 0.08579 -0.53013 D34 -1.45381 -0.00043 -0.07134 -0.10395 -0.17552 -1.62933 D35 2.81715 -0.00040 -0.06828 -0.10382 -0.17193 2.64522 D36 0.72633 -0.00067 -0.07425 -0.10909 -0.18328 0.54306 D37 -2.52743 -0.00029 0.03744 0.02829 0.06584 -2.46159 D38 -0.28469 0.00035 0.04077 0.03815 0.07916 -0.20552 D39 1.74592 -0.00026 0.04559 0.03305 0.07867 1.82459 D40 2.72289 -0.00042 -0.03613 -0.04164 -0.07787 2.64503 D41 0.60098 -0.00027 -0.03166 -0.03981 -0.07174 0.52924 D42 -1.44658 -0.00026 -0.03776 -0.04245 -0.08020 -1.52678 D43 1.23301 -0.00002 0.01836 0.01578 0.03377 1.26678 D44 -0.91369 -0.00014 0.01633 0.01060 0.02719 -0.88651 D45 -2.98675 -0.00001 0.01757 0.01382 0.03146 -2.95529 D46 -1.76572 0.00012 0.02262 0.02516 0.04744 -1.71829 D47 2.37076 -0.00000 0.02059 0.01997 0.04085 2.41161 D48 0.29770 0.00012 0.02183 0.02319 0.04513 0.34283 D49 0.11487 0.00022 -0.02159 0.03045 0.00894 0.12381 D50 -3.04063 -0.00015 0.03001 -0.01004 0.02009 -3.02054 D51 3.11167 0.00010 -0.02641 0.02065 -0.00579 3.10588 D52 -0.04383 -0.00027 0.02519 -0.01983 0.00536 -0.03847 D53 3.04393 0.00014 -0.01401 0.00323 -0.01064 3.03329 D54 -0.10120 0.00004 -0.01202 -0.00428 -0.01619 -0.11739 D55 0.04727 0.00014 -0.01040 0.01180 0.00139 0.04866 D56 -3.09786 0.00004 -0.00841 0.00430 -0.00416 -3.10202 D57 -3.12988 -0.00016 0.02481 -0.02645 -0.00161 -3.13149 D58 0.02558 0.00020 -0.02663 0.01390 -0.01273 0.01285 D59 -0.01407 -0.00009 0.03019 -0.01899 0.01122 -0.00285 D60 3.14140 0.00027 -0.02126 0.02136 0.00010 3.14150 D61 3.13570 -0.00007 0.00871 -0.00403 0.00468 3.14037 D62 -0.00617 0.00002 0.01077 0.00118 0.01191 0.00574 D63 0.02015 -0.00014 0.00326 -0.01158 -0.00831 0.01185 D64 -3.12172 -0.00005 0.00532 -0.00638 -0.00107 -3.12279 D65 1.27852 0.00002 0.00382 0.00361 0.00763 1.28615 D66 -2.98564 0.00000 0.00391 0.01055 0.01428 -2.97136 D67 -0.84329 -0.00017 0.00782 0.00235 0.01016 -0.83313 D68 -2.93142 0.00011 -0.00042 0.00426 0.00402 -2.92739 D69 -0.91240 0.00009 -0.00034 0.01120 0.01068 -0.90172 D70 1.22996 -0.00008 0.00358 0.00299 0.00656 1.23652 D71 -0.81675 0.00008 0.00469 0.00635 0.01124 -0.80551 D72 1.20227 0.00005 0.00478 0.01329 0.01789 1.22016 D73 -2.93856 -0.00012 0.00869 0.00509 0.01377 -2.92479 D74 1.86851 0.00003 -0.03622 -0.02304 -0.05937 1.80913 D75 -0.14642 -0.00025 -0.03324 -0.02034 -0.05360 -0.20003 D76 -2.23561 -0.00020 -0.03561 -0.02755 -0.06318 -2.29879 D77 -2.25649 0.00006 -0.03921 -0.01758 -0.05683 -2.31332 D78 2.01177 -0.00021 -0.03623 -0.01488 -0.05106 1.96071 D79 -0.07742 -0.00016 -0.03860 -0.02208 -0.06063 -0.13805 D80 -0.19846 0.00025 -0.04379 -0.02074 -0.06446 -0.26293 D81 -2.21339 -0.00003 -0.04081 -0.01804 -0.05869 -2.27209 D82 1.98060 0.00002 -0.04318 -0.02524 -0.06827 1.91233 D83 -2.77045 -0.00017 0.01210 0.02448 0.03667 -2.73378 D84 -0.66571 0.00024 0.00896 0.02746 0.03654 -0.62917 D85 1.30021 0.00031 0.01807 0.03262 0.05073 1.35093 D86 1.44363 -0.00046 0.01657 0.01991 0.03650 1.48013 D87 -2.73481 -0.00006 0.01343 0.02289 0.03637 -2.69844 D88 -0.76889 0.00002 0.02254 0.02805 0.05055 -0.71834 D89 -0.70538 -0.00022 0.01382 0.02861 0.04238 -0.66300 D90 1.39937 0.00018 0.01069 0.03158 0.04225 1.44162 D91 -2.91790 0.00026 0.01980 0.03674 0.05643 -2.86147 D92 0.60178 -0.00027 0.01277 -0.00565 0.00712 0.60889 D93 -1.54593 0.00022 0.01834 0.00202 0.02031 -1.52562 D94 2.74767 -0.00013 0.01245 -0.00402 0.00851 2.75618 D95 2.62640 -0.00035 0.00846 -0.01086 -0.00252 2.62388 D96 0.47869 0.00014 0.01403 -0.00319 0.01068 0.48937 D97 -1.51090 -0.00021 0.00814 -0.00923 -0.00112 -1.51202 D98 -1.55920 -0.00012 0.00874 -0.00317 0.00549 -1.55371 D99 2.57628 0.00037 0.01431 0.00451 0.01869 2.59497 D100 0.58669 0.00002 0.00842 -0.00154 0.00689 0.59358 D101 -3.13735 -0.00005 0.00944 -0.00525 0.00418 -3.13317 D102 -0.00912 0.00008 0.00190 0.00473 0.00664 -0.00248 D103 0.00454 -0.00015 0.00722 -0.01086 -0.00365 0.00088 D104 3.13277 -0.00002 -0.00032 -0.00089 -0.00120 3.13158 D105 -0.02559 0.00007 -0.00715 0.00486 -0.00224 -0.02784 D106 3.12982 -0.00006 0.00065 -0.00548 -0.00482 3.12500 D107 3.11980 0.00018 -0.00930 0.01292 0.00367 3.12347 D108 -0.00797 0.00004 -0.00150 0.00258 0.00109 -0.00688 Item Value Threshold Converged? Maximum Force 0.003496 0.002500 NO RMS Force 0.000900 0.001667 YES Maximum Displacement 1.010838 0.010000 NO RMS Displacement 0.152392 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.999902 0.000000 3 P 2.978408 4.937515 0.000000 4 O 1.616698 1.644299 3.480171 0.000000 5 O 1.636239 4.134043 1.641237 2.513293 0.000000 6 O 3.469034 1.601170 4.954568 2.510540 4.538663 7 O 1.613225 3.357394 3.222582 2.498293 2.576476 8 O 3.300615 1.627869 5.907372 2.586530 4.798613 9 O 4.126793 6.108253 1.619409 4.573511 2.514169 10 O 3.389138 4.251683 1.609107 3.097997 2.513612 11 O 8.244772 6.901314 8.641183 7.702594 8.986817 12 O 7.848117 5.658551 8.742762 6.890924 8.780900 13 O 5.361512 4.457584 6.476148 5.101016 6.391037 14 O 1.470411 3.733552 4.143050 2.623467 2.567548 15 O 4.142037 1.471932 5.671553 2.571713 4.980751 16 O 3.589776 5.671515 1.476496 4.367653 2.620339 17 O 7.654534 6.393325 9.391281 7.415338 8.995230 18 O 9.175379 9.333907 10.804558 9.727133 10.374226 19 N 7.127548 6.588485 8.302587 7.181626 8.203162 20 N 8.111037 7.650819 9.823527 8.319963 9.407069 21 C 4.781092 2.636893 6.346531 3.890193 5.957697 22 C 6.689250 5.851778 7.586439 6.500168 7.645371 23 C 5.562396 3.921996 6.629934 4.878152 6.558665 24 C 7.690539 6.290992 8.560801 7.208815 8.653066 25 C 7.042276 5.162224 8.161531 6.308848 8.093292 26 C 7.526926 6.734743 9.115037 7.521944 8.792325 27 C 8.403623 8.415817 9.925156 8.849875 9.580965 28 C 7.349361 7.349340 8.299969 7.674029 8.289742 29 C 7.973472 8.207871 9.099212 8.474566 8.965485 30 H 2.182839 4.325008 3.324214 3.383353 2.805448 31 H 3.465517 2.189705 6.192244 2.837165 4.910314 32 H 4.227304 4.867234 2.165842 3.908219 3.385719 33 H 4.453110 6.766074 2.172401 5.172899 2.833842 34 H 9.049531 7.827518 9.378208 8.591937 9.773054 35 H 7.950485 5.497090 9.053733 6.879314 8.958604 36 H 8.585399 7.980829 10.508863 8.750482 9.971324 37 H 5.452298 2.838907 6.940500 4.305955 6.562388 38 H 4.869517 2.925176 6.840983 4.185687 6.244266 39 H 6.917042 6.380972 7.395890 6.824048 7.671998 40 H 5.627355 4.085141 6.206057 4.860513 6.376868 41 H 8.548766 7.111522 9.572197 8.104420 9.594773 42 H 7.212680 5.244136 8.689212 6.512967 8.426936 43 H 7.252824 7.428826 7.810829 7.603154 8.001704 44 H 8.383971 8.935022 9.311562 9.037874 9.251518 6 7 8 9 10 6 O 0.000000 7 O 3.042837 0.000000 8 O 2.497626 3.616705 0.000000 9 O 6.368270 4.719027 7.102641 0.000000 10 O 4.236321 3.632349 5.562752 2.509754 0.000000 11 O 5.354129 7.010851 7.418818 10.137971 7.901127 12 O 4.433052 7.016754 6.165473 10.166449 7.738808 13 O 2.944252 4.082179 4.640400 8.077844 6.078564 14 O 4.481264 2.665504 3.444142 5.002169 4.738857 15 O 2.649323 4.717210 2.650239 6.606305 4.688811 16 O 5.322912 3.189475 6.490942 2.640267 2.655008 17 O 5.260338 6.536901 5.877289 10.986950 9.064954 18 O 8.332175 7.873136 8.527806 12.335773 11.137846 19 N 5.193232 5.693865 6.386614 9.920550 8.163456 20 N 6.558029 6.834897 6.952918 11.418289 9.856515 21 C 1.456173 4.170581 2.995461 7.795515 5.600565 22 C 4.320165 5.305988 5.987465 9.189768 7.216553 23 C 2.411319 4.582559 4.383160 8.154337 5.899951 24 C 4.787838 6.461545 6.527750 10.123179 7.935227 25 C 3.800811 6.061986 5.437847 9.677427 7.377656 26 C 5.517460 6.247073 6.242148 10.727991 8.959879 27 C 7.308472 7.034896 7.749396 11.491733 10.153253 28 C 5.981972 5.808094 7.149012 9.889497 8.389116 29 C 6.968733 6.472804 7.791130 10.658195 9.359493 30 H 3.956313 0.976103 4.455003 4.761341 4.088762 31 H 3.381119 4.131954 0.975996 7.228461 5.929141 32 H 4.594622 4.192893 6.242784 2.954441 0.975295 33 H 7.029092 5.024617 7.608862 0.975661 3.390130 34 H 6.267239 7.742578 8.284917 10.877006 8.705352 35 H 4.488024 7.277973 5.925657 10.437561 8.003738 36 H 7.018230 7.427086 7.123647 12.089065 10.524015 37 H 2.085373 5.064526 3.343700 8.289275 5.999193 38 H 2.088630 4.258996 2.649447 8.307583 6.291551 39 H 4.806724 5.448063 6.687399 8.972342 7.074367 40 H 2.565867 4.683218 4.903307 7.675404 5.321411 41 H 5.673894 7.310368 7.170591 11.149821 8.991711 42 H 4.062833 6.300982 5.205423 10.215231 7.985879 43 H 5.999889 5.657393 7.442182 9.370814 7.911977 44 H 7.717978 6.862855 8.549921 10.816952 9.715598 11 12 13 14 15 11 O 0.000000 12 O 2.636806 0.000000 13 O 3.243488 3.610905 0.000000 14 O 9.345401 8.833168 6.282240 0.000000 15 O 7.490702 5.863872 5.516396 4.809990 0.000000 16 O 8.236914 8.770162 6.147696 4.718098 6.613982 17 O 4.335852 4.284781 3.156818 8.131835 7.316101 18 O 7.573903 8.572670 6.047319 9.287550 10.629493 19 N 3.635535 4.802823 2.346552 7.813159 7.714236 20 N 5.689136 6.356325 4.207694 8.409722 8.820352 21 C 4.509329 3.258109 2.397739 5.625253 3.375460 22 C 2.428459 3.645090 1.415938 7.593577 6.841356 23 C 3.045352 2.480785 1.433784 6.562011 4.666579 24 C 1.422477 2.442238 2.406507 8.632738 7.006830 25 C 2.406101 1.411141 2.359480 7.950514 5.706820 26 C 4.419873 4.988164 3.038049 8.013156 7.817874 27 C 6.383024 7.437813 4.884020 8.671999 9.689763 28 C 4.500986 6.042884 3.233479 8.003639 8.584775 29 C 5.769299 7.214602 4.387380 8.428256 9.509768 30 H 7.418621 7.702807 4.516468 2.952497 5.685827 31 H 8.389688 7.056875 5.603723 3.266339 2.886744 32 H 7.578385 7.610350 6.116761 5.623647 5.252359 33 H 10.761868 10.905024 8.589560 5.131520 7.364826 34 H 0.967800 3.424778 3.944240 10.132870 8.450824 35 H 3.590996 0.968465 4.136095 8.846434 5.538926 36 H 6.376823 6.744801 4.907901 8.756816 9.096847 37 H 4.802548 2.965109 3.335838 6.273713 3.072524 38 H 5.005598 3.819028 2.557205 5.461338 3.819180 39 H 2.376502 4.218308 2.071031 7.928687 7.375276 40 H 2.928446 2.608443 2.090879 6.799710 4.678419 41 H 2.092135 2.962568 3.232312 9.391381 7.821200 42 H 3.302077 2.083667 2.739670 7.944760 5.814639 43 H 4.327823 6.161117 3.321724 8.049464 8.647457 44 H 6.533722 8.157463 5.218553 8.816362 10.278799 16 17 18 19 20 16 O 0.000000 17 O 9.078721 0.000000 18 O 10.033330 4.575532 0.000000 19 N 7.681443 2.310914 4.069962 0.000000 20 N 9.247960 2.285751 2.291433 2.337476 0.000000 21 C 6.570860 4.104464 7.755170 4.471065 5.748518 22 C 7.074084 2.827038 5.533543 1.470082 3.703833 23 C 6.571881 3.635497 7.272436 3.507345 5.243761 24 C 8.198404 2.924852 6.495210 2.597560 4.450975 25 C 8.064344 3.055591 7.234594 3.484654 5.035374 26 C 8.626813 1.221638 3.599309 1.404366 1.380939 27 C 9.172873 3.627014 1.218047 2.855162 1.419025 28 C 7.465625 3.550803 3.578890 1.384319 2.672735 29 C 8.211055 4.075510 2.399644 2.413837 2.387416 30 H 2.937556 6.890802 7.644427 5.814060 6.876061 31 H 6.903227 6.708791 9.169782 7.287908 7.701572 32 H 2.795681 9.202965 11.320069 8.163425 10.018176 33 H 2.809746 11.438585 12.443308 10.293605 11.694351 34 H 8.866190 4.641540 7.510408 3.806396 5.764951 35 H 9.213672 4.499162 8.965993 5.391706 6.699424 36 H 10.017189 2.472026 2.486057 3.245314 1.016143 37 H 7.318360 4.662825 8.642579 5.320402 6.541968 38 H 7.016483 3.517162 7.065320 4.222419 5.080252 39 H 6.729232 3.853320 5.911483 2.044691 4.379668 40 H 6.164238 4.640862 8.096624 4.191180 6.153623 41 H 9.177290 2.580905 6.146690 2.684783 4.091780 42 H 8.632109 2.350598 6.817987 3.498234 4.544796 43 H 6.870329 4.390037 4.511779 2.083747 3.757210 44 H 8.294602 5.159269 2.711773 3.395316 3.381820 21 22 23 24 25 21 C 0.000000 22 C 3.596119 0.000000 23 C 1.510579 2.328368 0.000000 24 C 3.743589 1.558268 2.397333 0.000000 25 C 2.546998 2.422526 1.543620 1.539751 0.000000 26 C 4.589952 2.492653 3.949625 3.119243 3.661087 27 C 6.704646 4.318364 6.119629 5.317470 6.095057 28 C 5.519553 2.454980 4.567074 3.751790 4.760770 29 C 6.526923 3.724326 5.740311 4.936668 5.894123 30 H 4.987585 5.588866 5.235185 6.885765 6.673031 31 H 3.939482 6.947343 5.351593 7.492442 6.377806 32 H 5.842591 7.126231 5.916552 7.781703 7.334060 33 H 8.450277 9.672186 8.795999 10.705163 10.330603 34 H 5.413654 2.867496 3.945027 1.956506 3.210273 35 H 3.241050 4.349175 2.907587 3.224249 1.940453 36 H 6.128994 4.508543 5.797607 5.067496 5.477792 37 H 1.096473 4.368346 2.140199 4.156602 2.720278 38 H 1.093319 3.695812 2.153194 3.976633 2.881865 39 H 4.322822 1.095650 2.961382 2.147352 3.209423 40 H 2.148731 2.825618 1.098115 2.812832 2.171319 41 H 4.509860 2.216267 3.326026 1.092250 2.192744 42 H 2.654501 2.849131 2.164574 2.139725 1.094579 43 H 5.706964 2.558841 4.629150 3.899442 4.981335 44 H 7.411723 4.580515 6.610819 5.842822 6.858271 26 27 28 29 30 26 C 0.000000 27 C 2.528204 0.000000 28 C 2.421351 2.431525 0.000000 29 C 2.854001 1.457081 1.349513 0.000000 30 H 6.437691 6.877518 5.696163 6.232476 0.000000 31 H 7.082039 8.470694 8.008902 8.573750 4.915274 32 H 9.068814 10.290159 8.359924 9.399822 4.585328 33 H 11.102223 11.665700 10.151494 10.823159 4.893200 34 H 4.609454 6.356894 4.519380 5.712520 8.070295 35 H 5.369763 7.879222 6.692672 7.796836 8.032023 36 H 2.030139 2.076142 3.688717 3.309196 7.513272 37 H 5.340489 7.599863 6.459279 7.487184 5.938073 38 H 4.055109 6.099391 5.290662 6.127153 5.008948 39 H 3.339714 4.704652 2.447559 3.795673 5.618739 40 H 4.859965 6.914770 5.090947 6.352196 5.338762 41 H 2.862688 5.040046 3.861925 4.864771 7.696240 42 H 3.242565 5.761212 4.864746 5.824091 6.914710 43 H 3.364952 3.434828 1.087149 2.130809 5.488795 44 H 3.937758 2.191447 2.127232 1.083828 6.478503 31 32 33 34 35 31 H 0.000000 32 H 6.698556 0.000000 33 H 7.691137 3.815068 0.000000 34 H 9.258449 8.341633 11.466513 0.000000 35 H 6.753053 7.960106 11.196422 4.350608 0.000000 36 H 7.803820 10.742177 12.367612 6.468349 6.964412 37 H 4.174450 6.220981 9.014819 5.730925 2.676451 38 H 3.575600 6.630097 8.882188 5.828642 3.716022 39 H 7.643947 6.862268 9.431124 2.653604 5.037369 40 H 5.842934 5.194563 8.374454 3.871143 3.161658 41 H 8.111515 8.861151 11.707203 2.196508 3.607648 42 H 6.099996 8.052403 10.835176 3.966531 2.180418 43 H 8.319212 7.784740 9.629847 4.325716 6.903874 44 H 9.301437 9.730534 10.899198 6.415217 8.780969 36 37 38 39 40 36 H 0.000000 37 H 6.835320 0.000000 38 H 5.341213 1.796799 0.000000 39 H 5.281664 5.097129 4.577638 0.000000 40 H 6.781559 2.546750 3.053355 3.091083 0.000000 41 H 4.599921 4.862989 4.548512 2.840122 3.864425 42 H 4.810460 2.798565 2.581980 3.831510 3.055753 43 H 4.772663 6.652131 5.668493 2.083422 4.924719 44 H 4.226398 8.406193 7.052335 4.453126 7.130136 41 42 43 44 41 H 0.000000 42 H 2.350246 0.000000 43 H 4.207246 5.306567 0.000000 44 H 5.812012 6.857478 2.485679 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.153075 -0.941460 -1.124142 2 15 0 -1.929292 1.771934 -1.497317 3 15 0 -4.484131 -1.175479 1.529994 4 8 0 -3.069663 0.671737 -1.058184 5 8 0 -4.401190 -1.236365 -0.108014 6 8 0 -0.787851 1.493533 -0.409498 7 8 0 -1.834539 -1.361316 -0.294878 8 8 0 -1.253370 1.143480 -2.838261 9 8 0 -6.082004 -1.302480 1.760552 10 8 0 -4.229309 0.390084 1.800746 11 8 0 3.425000 2.045966 2.848324 12 8 0 2.655719 3.850624 1.086462 13 8 0 1.735495 0.388877 0.630251 14 8 0 -3.392658 -1.527792 -2.451139 15 8 0 -2.506429 3.122247 -1.598065 16 8 0 -3.627864 -2.161984 2.218221 17 8 0 4.344927 0.598591 -1.133943 18 8 0 5.558765 -3.800316 -1.468161 19 7 0 3.758781 -0.799490 0.610225 20 7 0 4.929607 -1.608367 -1.244142 21 6 0 0.540969 2.051338 -0.618142 22 6 0 2.968459 0.225681 1.307044 23 6 0 1.379741 1.777646 0.607992 24 6 0 3.601501 1.636780 1.497452 25 6 0 2.728003 2.529192 0.596656 26 6 0 4.345788 -0.515911 -0.633659 27 6 0 4.999690 -2.952729 -0.795355 28 6 0 3.754289 -2.091527 1.107175 29 6 0 4.339567 -3.139336 0.490142 30 1 0 -1.811215 -2.314350 -0.085213 31 1 0 -1.875237 1.130878 -3.590384 32 1 0 -4.005309 0.559521 2.734725 33 1 0 -6.381168 -2.225848 1.661527 34 1 0 4.219887 1.806712 3.345867 35 1 0 2.516036 4.439575 0.330453 36 1 0 5.358113 -1.416701 -2.145360 37 1 0 0.449875 3.134629 -0.761096 38 1 0 0.990160 1.589071 -1.501252 39 1 0 2.803349 -0.183687 2.309842 40 1 0 0.818960 2.048192 1.512528 41 1 0 4.651235 1.663724 1.196881 42 1 0 3.150814 2.490287 -0.412215 43 1 0 3.240472 -2.205168 2.058475 44 1 0 4.324526 -4.132653 0.923474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1827019 0.0704833 0.0642180 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3743.1983502875 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.13958085 A.U. after 13 cycles Convg = 0.8140D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008583251 RMS 0.001564330 Step number 9 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 6.29D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00233 0.00260 0.00405 0.00931 0.01344 Eigenvalues --- 0.01409 0.02043 0.02144 0.02491 0.02582 Eigenvalues --- 0.02595 0.02667 0.02668 0.02739 0.02812 Eigenvalues --- 0.02856 0.03011 0.03642 0.04107 0.04383 Eigenvalues --- 0.04970 0.05175 0.05242 0.05289 0.05317 Eigenvalues --- 0.05355 0.05381 0.05414 0.05458 0.05469 Eigenvalues --- 0.05485 0.05524 0.05636 0.05804 0.05823 Eigenvalues --- 0.06096 0.06733 0.07823 0.08562 0.09906 Eigenvalues --- 0.11623 0.13052 0.13527 0.13665 0.13801 Eigenvalues --- 0.13847 0.14566 0.14749 0.14974 0.15722 Eigenvalues --- 0.15893 0.15997 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16006 0.16042 0.16116 0.16301 Eigenvalues --- 0.16545 0.17680 0.18221 0.19534 0.20257 Eigenvalues --- 0.21455 0.21504 0.21576 0.21679 0.21899 Eigenvalues --- 0.21956 0.22118 0.22371 0.23653 0.23962 Eigenvalues --- 0.24552 0.24832 0.25006 0.25043 0.25224 Eigenvalues --- 0.25523 0.26965 0.27212 0.27429 0.27988 Eigenvalues --- 0.33635 0.33898 0.34271 0.34301 0.34313 Eigenvalues --- 0.34806 0.38054 0.38602 0.41353 0.41597 Eigenvalues --- 0.42091 0.48494 0.49010 0.49576 0.51055 Eigenvalues --- 0.51223 0.51400 0.54448 0.55853 0.57891 Eigenvalues --- 0.61020 0.62368 0.63612 0.76939 0.77110 Eigenvalues --- 0.77172 0.79543 0.83405 0.91899 0.93027 Eigenvalues --- 0.93551 0.94470 0.95103 0.96342 0.97260 Eigenvalues --- 0.98396 0.98910 0.99986 1.00105 1.00523 Eigenvalues --- 1.044031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.835 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.56605 -0.56605 Cosine: 0.835 > 0.500 Length: 1.198 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.16503516 RMS(Int)= 0.01283567 Iteration 2 RMS(Cart)= 0.02719168 RMS(Int)= 0.00033925 Iteration 3 RMS(Cart)= 0.00067596 RMS(Int)= 0.00023200 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00023200 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05512 -0.00468 0.00417 -0.00390 0.00027 3.05539 R2 3.09204 -0.00554 0.00693 -0.00273 0.00421 3.09625 R3 3.04855 -0.00685 0.00811 -0.00390 0.00421 3.05276 R4 2.77867 -0.00151 0.00051 -0.00061 -0.00010 2.77858 R5 3.10727 -0.00668 0.00919 -0.00286 0.00632 3.11360 R6 3.02577 -0.00572 0.00508 -0.00488 0.00020 3.02597 R7 3.07623 -0.00797 0.01036 -0.00391 0.00646 3.08268 R8 2.78155 -0.00147 0.00046 -0.00053 -0.00007 2.78148 R9 3.10149 -0.00711 0.00813 -0.00454 0.00358 3.10507 R10 3.06024 -0.00858 0.00730 -0.00641 0.00089 3.06113 R11 3.04077 -0.00701 0.00680 -0.00500 0.00180 3.04257 R12 2.79017 -0.00081 0.00059 0.00029 0.00088 2.79105 R13 2.75177 -0.00299 0.00773 -0.00132 0.00641 2.75818 R14 1.84457 -0.00262 0.00133 -0.00228 -0.00095 1.84362 R15 1.84436 -0.00277 0.00107 -0.00274 -0.00166 1.84270 R16 1.84373 -0.00273 0.00092 -0.00285 -0.00193 1.84180 R17 1.84304 -0.00285 0.00082 -0.00317 -0.00235 1.84069 R18 2.68809 -0.00185 0.00498 0.00050 0.00547 2.69356 R19 1.82888 0.00022 -0.00048 0.00015 -0.00033 1.82855 R20 2.66667 0.00082 0.00185 0.00293 0.00477 2.67144 R21 1.83013 -0.00026 -0.00027 -0.00107 -0.00133 1.82880 R22 2.67574 -0.00013 0.00048 0.00132 0.00154 2.67728 R23 2.70946 -0.00004 0.00162 -0.00097 0.00062 2.71008 R24 2.30856 -0.00056 0.00204 0.00185 0.00389 2.31245 R25 2.30177 -0.00052 0.00002 0.00057 0.00060 2.30237 R26 2.77805 -0.00097 0.00520 -0.00154 0.00367 2.78172 R27 2.65387 -0.00156 -0.00220 -0.00482 -0.00701 2.64685 R28 2.61598 -0.00039 -0.00056 -0.00029 -0.00084 2.61514 R29 2.60960 -0.00113 -0.00241 -0.00258 -0.00499 2.60461 R30 2.68157 -0.00298 0.00342 -0.00278 0.00063 2.68220 R31 1.92023 -0.00158 -0.00024 -0.00220 -0.00244 1.91780 R32 2.85458 0.00014 0.00095 0.00068 0.00163 2.85621 R33 2.07203 0.00004 -0.00059 -0.00050 -0.00109 2.07094 R34 2.06607 -0.00002 -0.00051 0.00027 -0.00024 2.06584 R35 2.94470 -0.00004 -0.00623 -0.00409 -0.01046 2.93424 R36 2.07048 0.00029 -0.00134 -0.00008 -0.00142 2.06906 R37 2.91702 -0.00013 -0.00018 -0.00244 -0.00238 2.91464 R38 2.07514 0.00009 -0.00110 -0.00012 -0.00122 2.07391 R39 2.90971 0.00060 0.00019 0.00098 0.00135 2.91105 R40 2.06405 0.00042 -0.00178 0.00056 -0.00123 2.06283 R41 2.06845 -0.00026 -0.00082 -0.00058 -0.00140 2.06706 R42 2.75348 -0.00137 -0.00178 -0.00310 -0.00488 2.74860 R43 2.55021 -0.00049 0.00092 0.00033 0.00124 2.55145 R44 2.05441 -0.00178 0.00009 -0.00272 -0.00263 2.05179 R45 2.04814 -0.00150 -0.00012 -0.00235 -0.00247 2.04567 A1 1.76589 0.00054 -0.00401 0.00108 -0.00293 1.76297 A2 1.76864 0.00081 0.00086 0.00224 0.00310 1.77173 A3 2.02987 -0.00016 -0.00059 -0.00146 -0.00205 2.02782 A4 1.83104 -0.00016 -0.00173 -0.00129 -0.00302 1.82802 A5 1.94367 0.00013 0.00156 0.00320 0.00476 1.94843 A6 2.08667 -0.00091 0.00271 -0.00328 -0.00057 2.08611 A7 1.76871 0.00018 -0.00270 -0.00428 -0.00697 1.76174 A8 1.82311 0.00019 0.00096 0.00133 0.00229 1.82540 A9 1.93924 0.00008 0.00110 0.00335 0.00446 1.94370 A10 1.76860 0.00046 -0.00062 0.00060 -0.00001 1.76859 A11 2.07776 -0.00027 0.00173 0.00053 0.00226 2.08002 A12 2.04945 -0.00050 -0.00084 -0.00192 -0.00276 2.04668 A13 1.76099 0.00039 -0.00084 0.00249 0.00164 1.76263 A14 1.76810 0.00122 -0.00011 0.00614 0.00603 1.77413 A15 1.99447 0.00007 -0.00103 -0.00151 -0.00254 1.99193 A16 1.78094 -0.00000 0.00094 0.00079 0.00172 1.78266 A17 2.04144 -0.00076 0.00163 -0.00294 -0.00131 2.04013 A18 2.07121 -0.00057 -0.00068 -0.00307 -0.00375 2.06746 A19 2.33579 -0.00217 -0.02136 -0.02519 -0.04655 2.28924 A20 2.28056 -0.00246 -0.02415 -0.02552 -0.04967 2.23089 A21 2.07897 0.00086 -0.01398 -0.00242 -0.01641 2.06257 A22 1.96498 0.00004 -0.00298 0.00189 -0.00110 1.96388 A23 1.95543 0.00020 -0.00628 0.00091 -0.00537 1.95006 A24 1.94155 0.00012 -0.00584 0.00084 -0.00500 1.93655 A25 1.94608 0.00012 -0.00537 0.00008 -0.00529 1.94078 A26 1.89146 -0.00025 -0.00114 0.00060 -0.00054 1.89092 A27 1.88168 0.00035 -0.00059 0.00106 0.00047 1.88215 A28 1.91253 0.00073 0.00708 0.00555 0.01039 1.92292 A29 2.09871 -0.00278 0.00913 -0.01049 -0.00142 2.09729 A30 2.07027 0.00261 -0.00791 0.00776 -0.00020 2.07008 A31 2.10341 0.00016 -0.00222 0.00205 -0.00018 2.10323 A32 2.25304 -0.00046 0.00029 -0.00212 -0.00185 2.25120 A33 2.00550 0.00016 0.00069 0.00067 0.00133 2.00683 A34 2.02457 0.00030 -0.00087 0.00148 0.00058 2.02516 A35 1.89758 0.00014 -0.00052 0.00033 -0.00019 1.89738 A36 1.89792 0.00004 -0.00141 0.00173 0.00032 1.89824 A37 1.90571 0.00004 -0.00179 -0.00111 -0.00291 1.90281 A38 1.90812 0.00020 -0.00005 0.00096 0.00091 1.90903 A39 1.92933 -0.00042 0.00080 -0.00286 -0.00207 1.92726 A40 1.92469 0.00000 0.00290 0.00101 0.00391 1.92859 A41 1.89858 0.00121 -0.00352 -0.00092 -0.00401 1.89457 A42 1.88366 -0.00041 0.00082 -0.00210 -0.00254 1.88112 A43 1.92764 -0.00038 0.00299 -0.00038 0.00294 1.93058 A44 2.06124 -0.00162 0.00744 -0.01217 -0.00421 2.05703 A45 1.82791 0.00086 -0.00577 0.01044 0.00446 1.83237 A46 1.86265 0.00036 -0.00199 0.00598 0.00418 1.86683 A47 1.90273 0.00040 -0.00064 0.00327 0.00297 1.90570 A48 1.82862 -0.00042 0.00603 0.00135 0.00668 1.83530 A49 1.93110 0.00017 -0.00062 -0.00102 -0.00153 1.92957 A50 1.97232 0.00012 -0.00555 -0.00253 -0.00767 1.96464 A51 1.91815 -0.00020 -0.00042 0.00052 -0.00006 1.91809 A52 1.90937 -0.00007 0.00146 -0.00158 -0.00015 1.90922 A53 1.90300 -0.00012 -0.00511 -0.00175 -0.00664 1.89635 A54 1.89491 0.00014 -0.00208 0.00405 0.00216 1.89707 A55 1.95356 -0.00022 0.00045 0.00017 0.00044 1.95400 A56 1.79558 0.00003 0.00248 -0.00125 0.00030 1.79588 A57 1.95967 0.00024 0.00147 0.00130 0.00306 1.96273 A58 1.94973 -0.00005 0.00269 -0.00252 0.00050 1.95023 A59 1.99175 -0.00071 -0.00797 -0.00953 -0.01718 1.97457 A60 1.94844 0.00066 0.00283 0.00830 0.01136 1.95980 A61 1.95303 0.00015 -0.00374 0.00127 -0.00268 1.95034 A62 1.78137 0.00012 0.00093 -0.00195 -0.00170 1.77967 A63 1.90377 0.00020 0.00380 0.00331 0.00714 1.91091 A64 1.87495 -0.00042 0.00549 -0.00127 0.00432 1.87927 A65 2.14915 -0.00016 -0.00003 -0.00373 -0.00382 2.14533 A66 2.14239 -0.00021 -0.00170 0.00277 0.00100 2.14340 A67 1.99164 0.00037 0.00178 0.00099 0.00275 1.99439 A68 2.10275 -0.00035 -0.00098 -0.00112 -0.00210 2.10065 A69 2.22200 -0.00058 0.00238 -0.00116 0.00121 2.22322 A70 1.95841 0.00093 -0.00142 0.00234 0.00091 1.95932 A71 2.16413 -0.00085 0.00212 -0.00299 -0.00086 2.16327 A72 1.99679 0.00041 0.00160 0.00290 0.00449 2.00127 A73 2.12223 0.00044 -0.00374 0.00013 -0.00362 2.11861 A74 2.09489 -0.00017 -0.00052 -0.00027 -0.00079 2.09410 A75 2.06735 0.00006 0.00164 0.00129 0.00293 2.07028 A76 2.12089 0.00010 -0.00111 -0.00103 -0.00214 2.11876 D1 2.86713 0.00041 0.01019 0.01985 0.03003 2.89716 D2 0.98416 0.00022 0.01289 0.02030 0.03319 1.01735 D3 -1.30787 0.00086 0.00902 0.02377 0.03280 -1.27507 D4 -1.29664 -0.00191 -0.09136 -0.10254 -0.19390 -1.49054 D5 0.53713 -0.00091 -0.09225 -0.10013 -0.19238 0.34476 D6 2.81857 -0.00211 -0.08901 -0.10307 -0.19208 2.62649 D7 2.95019 0.00011 0.00166 -0.00097 0.00068 2.95088 D8 1.11846 -0.00068 0.00616 -0.00251 0.00365 1.12211 D9 -1.07648 -0.00004 0.00357 -0.00332 0.00026 -1.07622 D10 -1.21683 -0.00129 -0.06453 -0.06937 -0.13390 -1.35072 D11 0.61563 -0.00068 -0.06579 -0.06972 -0.13552 0.48010 D12 2.84172 -0.00112 -0.06549 -0.06911 -0.13459 2.70713 D13 2.90034 0.00120 0.04346 0.05840 0.10186 3.00220 D14 1.02499 0.00083 0.04336 0.05799 0.10135 1.12633 D15 -1.25161 0.00129 0.04378 0.05968 0.10346 -1.14815 D16 1.18423 0.00041 0.03231 0.03801 0.07032 1.25455 D17 3.01677 0.00080 0.02950 0.03400 0.06349 3.08026 D18 -0.97230 0.00048 0.03066 0.03384 0.06450 -0.90779 D19 2.95572 0.00057 -0.00976 0.00479 -0.00496 2.95075 D20 1.12695 0.00016 -0.01050 0.00178 -0.00873 1.11822 D21 -1.12140 -0.00006 -0.00892 0.00204 -0.00688 -1.12828 D22 1.36235 0.00007 0.03879 0.03813 0.07692 1.43926 D23 -3.10234 0.00146 0.03869 0.04546 0.08415 -3.01819 D24 -0.81213 0.00014 0.03978 0.03989 0.07966 -0.73247 D25 -2.86931 0.00066 0.03737 0.04361 0.08099 -2.78832 D26 1.60096 -0.00008 0.03805 0.03913 0.07717 1.67813 D27 -0.67098 0.00138 0.03549 0.04470 0.08019 -0.59079 D28 3.03390 0.00033 -0.01657 -0.00319 -0.01976 3.01414 D29 0.95784 -0.00002 -0.01539 -0.00552 -0.02092 0.93692 D30 -1.14301 -0.00007 -0.01699 -0.00714 -0.02412 -1.16713 D31 1.64871 0.00019 0.04702 0.05295 0.10040 1.74910 D32 -2.69044 0.00024 0.04631 0.05265 0.09853 -2.59191 D33 -0.53013 0.00013 0.04856 0.05243 0.10100 -0.42914 D34 -1.62933 -0.00014 -0.09935 -0.09786 -0.19757 -1.82690 D35 2.64522 -0.00028 -0.09732 -0.09485 -0.19189 2.45333 D36 0.54306 -0.00031 -0.10374 -0.09991 -0.20359 0.33947 D37 -2.46159 0.00153 0.03727 0.05714 0.09453 -2.36707 D38 -0.20552 0.00003 0.04481 0.03963 0.08470 -0.12082 D39 1.82459 0.00002 0.04453 0.04538 0.08986 1.91445 D40 2.64503 0.00008 -0.04408 -0.02605 -0.07025 2.57478 D41 0.52924 -0.00003 -0.04061 -0.02553 -0.06653 0.46272 D42 -1.52678 0.00020 -0.04540 -0.02393 -0.06937 -1.59615 D43 1.26678 -0.00047 0.01912 0.01209 0.03074 1.29752 D44 -0.88651 0.00028 0.01539 0.02499 0.04076 -0.84575 D45 -2.95529 0.00012 0.01781 0.01669 0.03457 -2.92072 D46 -1.71829 -0.00046 0.02685 0.01676 0.04315 -1.67514 D47 2.41161 0.00029 0.02312 0.02966 0.05317 2.46479 D48 0.34283 0.00013 0.02554 0.02136 0.04698 0.38981 D49 0.12381 0.00023 0.00506 -0.00415 0.00097 0.12478 D50 -3.02054 -0.00067 0.01137 0.00421 0.01563 -3.00491 D51 3.10588 0.00043 -0.00328 -0.00842 -0.01169 3.09419 D52 -0.03847 -0.00047 0.00304 -0.00006 0.00297 -0.03550 D53 3.03329 -0.00008 -0.00602 -0.00587 -0.01182 3.02147 D54 -0.11739 -0.00002 -0.00916 -0.00217 -0.01128 -0.12867 D55 0.04866 0.00020 0.00079 -0.00003 0.00075 0.04941 D56 -3.10202 0.00026 -0.00236 0.00367 0.00129 -3.10073 D57 -3.13149 -0.00041 -0.00091 0.00903 0.00815 -3.12334 D58 0.01285 0.00049 -0.00721 0.00072 -0.00648 0.00637 D59 -0.00285 -0.00041 0.00635 0.01265 0.01903 0.01619 D60 3.14150 0.00049 0.00006 0.00435 0.00440 -3.13729 D61 3.14037 -0.00002 0.00265 0.00797 0.01061 -3.13221 D62 0.00574 -0.00021 0.00674 -0.00126 0.00547 0.01121 D63 0.01185 -0.00001 -0.00470 0.00432 -0.00037 0.01147 D64 -3.12279 -0.00021 -0.00061 -0.00491 -0.00551 -3.12830 D65 1.28615 0.00001 0.00432 -0.02297 -0.01843 1.26772 D66 -2.97136 -0.00018 0.00808 -0.02070 -0.01282 -2.98418 D67 -0.83313 -0.00033 0.00575 -0.02412 -0.01839 -0.85152 D68 -2.92739 0.00026 0.00228 -0.02014 -0.01763 -2.94503 D69 -0.90172 0.00007 0.00605 -0.01786 -0.01203 -0.91375 D70 1.23652 -0.00008 0.00371 -0.02129 -0.01760 1.21892 D71 -0.80551 0.00013 0.00636 -0.02009 -0.01350 -0.81901 D72 1.22016 -0.00006 0.01013 -0.01781 -0.00789 1.21227 D73 -2.92479 -0.00021 0.00780 -0.02124 -0.01346 -2.93825 D74 1.80913 0.00010 -0.03361 -0.03362 -0.06731 1.74182 D75 -0.20003 -0.00003 -0.03034 -0.03688 -0.06717 -0.26719 D76 -2.29879 -0.00011 -0.03576 -0.03377 -0.06950 -2.36829 D77 -2.31332 0.00018 -0.03217 -0.04576 -0.07799 -2.39131 D78 1.96071 0.00005 -0.02890 -0.04902 -0.07784 1.88287 D79 -0.13805 -0.00003 -0.03432 -0.04592 -0.08017 -0.21823 D80 -0.26293 0.00057 -0.03649 -0.03526 -0.07168 -0.33461 D81 -2.27209 0.00044 -0.03322 -0.03853 -0.07153 -2.34362 D82 1.91233 0.00036 -0.03864 -0.03542 -0.07386 1.83848 D83 -2.73378 -0.00031 0.02076 -0.00194 0.01894 -2.71485 D84 -0.62917 0.00020 0.02069 0.00195 0.02282 -0.60635 D85 1.35093 -0.00013 0.02871 0.00087 0.02964 1.38057 D86 1.48013 -0.00059 0.02066 -0.00540 0.01527 1.49540 D87 -2.69844 -0.00008 0.02059 -0.00151 0.01915 -2.67929 D88 -0.71834 -0.00042 0.02862 -0.00259 0.02597 -0.69237 D89 -0.66300 -0.00037 0.02399 -0.00317 0.02073 -0.64227 D90 1.44162 0.00014 0.02392 0.00072 0.02461 1.46622 D91 -2.86147 -0.00020 0.03194 -0.00036 0.03143 -2.83004 D92 0.60889 -0.00031 0.00403 0.01356 0.01758 0.62647 D93 -1.52562 0.00014 0.01150 0.02188 0.03335 -1.49227 D94 2.75618 0.00002 0.00482 0.01953 0.02449 2.78067 D95 2.62388 -0.00036 -0.00142 0.01264 0.01109 2.63497 D96 0.48937 0.00008 0.00605 0.02096 0.02686 0.51623 D97 -1.51202 -0.00004 -0.00063 0.01862 0.01800 -1.49402 D98 -1.55371 -0.00009 0.00311 0.01218 0.01516 -1.53855 D99 2.59497 0.00035 0.01058 0.02050 0.03093 2.62590 D100 0.59358 0.00023 0.00390 0.01815 0.02207 0.61565 D101 -3.13317 -0.00030 0.00237 -0.00886 -0.00650 -3.13967 D102 -0.00248 -0.00020 0.00376 -0.00951 -0.00574 -0.00822 D103 0.00088 -0.00009 -0.00207 0.00114 -0.00094 -0.00006 D104 3.13158 0.00001 -0.00068 0.00049 -0.00018 3.13139 D105 -0.02784 0.00009 -0.00127 -0.00055 -0.00180 -0.02964 D106 3.12500 -0.00000 -0.00273 0.00011 -0.00261 3.12238 D107 3.12347 0.00003 0.00208 -0.00452 -0.00242 3.12105 D108 -0.00688 -0.00007 0.00062 -0.00386 -0.00323 -0.01011 Item Value Threshold Converged? Maximum Force 0.008583 0.002500 NO RMS Force 0.001564 0.001667 YES Maximum Displacement 0.881829 0.010000 NO RMS Displacement 0.173006 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.972518 0.000000 3 P 2.947225 5.022294 0.000000 4 O 1.616842 1.647645 3.550241 0.000000 5 O 1.638466 4.133082 1.643134 2.512104 0.000000 6 O 3.494670 1.601275 4.978179 2.506043 4.543949 7 O 1.615450 3.335178 3.107035 2.503294 2.577006 8 O 3.211949 1.631285 5.857252 2.594169 4.741523 9 O 4.121547 6.133202 1.619878 4.583786 2.517700 10 O 3.348910 4.373919 1.610061 3.203146 2.522027 11 O 8.320730 6.880976 8.589906 7.677406 9.002070 12 O 7.887712 5.630092 8.747210 6.846377 8.770162 13 O 5.494506 4.458186 6.416946 5.138124 6.462602 14 O 1.470359 3.680937 4.099366 2.621880 2.573542 15 O 4.115544 1.471894 5.890475 2.578426 5.014554 16 O 3.545537 5.815454 1.476961 4.480902 2.620205 17 O 7.766072 6.276606 9.334941 7.401559 9.068328 18 O 9.251113 9.128399 10.691648 9.680084 10.470822 19 N 7.271810 6.521299 8.253242 7.207632 8.318749 20 N 8.206802 7.478569 9.735069 8.287277 9.495452 21 C 4.836196 2.627083 6.363480 3.895005 5.980455 22 C 6.842015 5.848762 7.557293 6.547247 7.750521 23 C 5.649919 3.917051 6.624463 4.882812 6.595817 24 C 7.804056 6.278775 8.533186 7.220682 8.712669 25 C 7.125256 5.146127 8.156917 6.305451 8.127137 26 C 7.650047 6.617839 9.054032 7.519239 8.888719 27 C 8.493938 8.237734 9.822055 8.816675 9.679804 28 C 7.483950 7.265912 8.230977 7.694004 8.414153 29 C 8.084057 8.075008 9.006762 8.468531 9.083269 30 H 2.183768 4.299220 3.146689 3.386827 2.805845 31 H 3.394147 2.188564 6.193992 2.873966 4.887752 32 H 4.143298 4.999840 2.162236 4.010595 3.379309 33 H 4.490923 6.809934 2.168701 5.206558 2.872522 34 H 9.179090 7.822055 9.371767 8.601259 9.845458 35 H 8.108264 5.609935 9.209747 6.977905 9.081244 36 H 8.669917 7.785483 10.418487 8.704253 10.050253 37 H 5.463886 2.815931 6.977996 4.273799 6.549393 38 H 4.951653 2.920548 6.843413 4.227744 6.295807 39 H 7.112598 6.432016 7.407391 6.918293 7.825306 40 H 5.701878 4.083765 6.223636 4.844465 6.399926 41 H 8.681660 7.103296 9.547401 8.130978 9.672855 42 H 7.299103 5.217721 8.680828 6.518257 8.469022 43 H 7.399647 7.387246 7.753447 7.646009 8.138240 44 H 8.487077 8.800235 9.208885 9.030767 9.373841 6 7 8 9 10 6 O 0.000000 7 O 3.094161 0.000000 8 O 2.500350 3.466156 0.000000 9 O 6.302685 4.641176 7.071259 0.000000 10 O 4.129775 3.376059 5.556828 2.512605 0.000000 11 O 5.339042 7.163091 7.428318 9.929251 7.493103 12 O 4.425006 7.139636 6.216482 10.004697 7.512169 13 O 2.938634 4.253731 4.653709 7.946652 5.686846 14 O 4.513731 2.666973 3.350481 5.035629 4.741925 15 O 2.651139 4.722346 2.650956 6.741337 5.049309 16 O 5.499649 3.120611 6.410183 2.640005 2.653282 17 O 5.166614 6.673753 5.810980 10.891799 8.713997 18 O 8.177951 7.923707 8.233753 12.296746 10.704103 19 N 5.140836 5.861569 6.290035 9.842118 7.756003 20 N 6.424150 6.930074 6.745509 11.351369 9.450115 21 C 1.459565 4.259312 3.043254 7.720436 5.454843 22 C 4.322376 5.502286 5.978245 9.083506 6.825020 23 C 2.414591 4.730450 4.417261 8.031043 5.623107 24 C 4.785440 6.634010 6.548605 9.978276 7.573785 25 C 3.800232 6.206157 5.481211 9.548108 7.109471 26 C 5.424699 6.386396 6.123052 10.650968 8.575841 27 C 7.171621 7.110632 7.493922 11.438046 9.716765 28 C 5.916679 5.950316 6.990387 9.822324 7.943501 29 C 6.865998 6.572057 7.563531 10.605452 8.905713 30 H 4.011857 0.975601 4.286819 4.665355 3.772791 31 H 3.383298 3.998372 0.975117 7.271405 6.026646 32 H 4.471172 3.852645 6.192832 2.990695 0.974052 33 H 7.025765 5.024950 7.596347 0.974640 3.387038 34 H 6.271774 7.953924 8.307823 10.713831 8.314333 35 H 4.616493 7.496274 6.107200 10.442634 7.986104 36 H 6.869288 7.508635 6.909360 12.025772 10.137124 37 H 2.088112 5.127905 3.411294 8.208820 5.932343 38 H 2.089390 4.335623 2.706883 8.263057 6.142426 39 H 4.859905 5.688764 6.702281 8.897353 6.689954 40 H 2.575623 4.846055 4.932128 7.530804 5.044099 41 H 5.677482 7.493822 7.206190 11.018830 8.635320 42 H 4.056271 6.430854 5.251668 10.109946 7.743070 43 H 5.970154 5.815334 7.311183 9.302346 7.457951 44 H 7.614648 6.943446 8.297594 10.773410 9.246691 11 12 13 14 15 11 O 0.000000 12 O 2.662896 0.000000 13 O 3.197456 3.605069 0.000000 14 O 9.467639 8.896318 6.478220 0.000000 15 O 7.449226 5.778519 5.487842 4.710238 0.000000 16 O 8.503676 9.054454 6.293564 4.575235 6.894737 17 O 4.297244 4.154190 3.176590 8.326800 7.094753 18 O 7.613912 8.492835 6.030412 9.448369 10.353158 19 N 3.655118 4.774537 2.345427 8.029726 7.601539 20 N 5.702933 6.261616 4.203222 8.592506 8.565237 21 C 4.493916 3.245794 2.401251 5.701163 3.316419 22 C 2.420412 3.651832 1.416755 7.806654 6.807026 23 C 3.024741 2.467919 1.434112 6.684370 4.625462 24 C 1.425373 2.454252 2.400353 8.799243 6.950669 25 C 2.410857 1.413668 2.364758 8.071657 5.633871 26 C 4.416219 4.902420 3.048197 8.219089 7.621524 27 C 6.421150 7.369576 4.866607 8.846347 9.449545 28 C 4.551371 6.036452 3.209991 8.208362 8.477049 29 C 5.825573 7.187968 4.362767 8.614612 9.343727 30 H 7.626281 7.864840 4.729832 2.952777 5.686812 31 H 8.389544 7.075308 5.624774 3.162043 2.860825 32 H 7.065523 7.367654 5.571715 5.566106 5.686855 33 H 10.679266 10.834829 8.581963 5.195302 7.484698 34 H 0.967626 3.400962 3.942017 10.314097 8.408992 35 H 3.586291 0.967758 4.185458 9.013839 5.591519 36 H 6.377805 6.622490 4.909164 8.931950 8.796993 37 H 4.802193 2.956191 3.339993 6.289005 2.982367 38 H 4.979856 3.807363 2.564880 5.581543 3.748235 39 H 2.380869 4.262618 2.073227 8.176197 7.418054 40 H 2.916353 2.582350 2.089590 6.896424 4.659540 41 H 2.094468 2.967939 3.249127 9.586973 7.753143 42 H 3.311846 2.083451 2.765503 8.075485 5.709474 43 H 4.394976 6.194324 3.293656 8.256128 8.605144 44 H 6.599992 8.142916 5.185779 8.991599 10.123772 16 17 18 19 20 16 O 0.000000 17 O 9.178677 0.000000 18 O 9.969055 4.574799 0.000000 19 N 7.807916 2.306984 4.067125 0.000000 20 N 9.263848 2.285791 2.290627 2.334220 0.000000 21 C 6.754905 3.979412 7.581740 4.396616 5.588743 22 C 7.273077 2.819687 5.531540 1.472021 3.700544 23 C 6.804833 3.555224 7.196592 3.479636 5.165239 24 C 8.431865 2.877203 6.486407 2.591136 4.430733 25 C 8.302584 2.934213 7.143853 3.439141 4.935924 26 C 8.710945 1.223697 3.595632 1.400655 1.378300 27 C 9.150500 3.626849 1.218362 2.852243 1.419357 28 C 7.549771 3.547722 3.577722 1.383873 2.670813 29 C 8.222536 4.074206 2.398270 2.413466 2.386263 30 H 2.743869 7.093990 7.777539 6.054538 7.051862 31 H 6.831059 6.633101 8.875129 7.199198 7.494346 32 H 2.767659 8.702624 10.666967 7.565328 9.419488 33 H 2.780602 11.474681 12.563936 10.360430 11.775800 34 H 9.190167 4.632071 7.637736 3.890787 5.846066 35 H 9.606451 4.283841 8.791823 5.316110 6.514580 36 H 10.016026 2.472384 2.484471 3.240791 1.014854 37 H 7.534289 4.506978 8.449534 5.244945 6.361459 38 H 7.125601 3.383483 6.830314 4.106963 4.871404 39 H 6.995739 3.841309 5.919929 2.049203 4.381126 40 H 6.483257 4.572281 8.075492 4.209479 6.116179 41 H 9.395349 2.567515 6.154635 2.685254 4.094917 42 H 8.821443 2.198058 6.675458 3.424791 4.400849 43 H 6.991728 4.387346 4.507786 2.085191 3.754071 44 H 8.276107 5.156621 2.712745 3.392973 3.380582 21 22 23 24 25 21 C 0.000000 22 C 3.586503 0.000000 23 C 1.511443 2.337809 0.000000 24 C 3.734503 1.552731 2.395258 0.000000 25 C 2.540175 2.419026 1.542358 1.540463 0.000000 26 C 4.468690 2.490140 3.886120 3.092640 3.570059 27 C 6.547511 4.316188 6.050913 5.310177 6.012513 28 C 5.436049 2.456144 4.543626 3.760548 4.727684 29 C 6.406522 3.725481 5.697750 4.943362 5.842211 30 H 5.090343 5.842783 5.415040 7.111074 6.856387 31 H 3.963577 6.942269 5.373553 7.502329 6.398215 32 H 5.657955 6.566411 5.564821 7.298342 6.994466 33 H 8.449394 9.701042 8.774555 10.685337 10.304757 34 H 5.403482 2.905941 3.938434 1.958580 3.194190 35 H 3.346134 4.346376 2.981053 3.189498 1.942482 36 H 5.952810 4.503624 5.707161 5.038486 5.361854 37 H 1.095895 4.363444 2.141186 4.153914 2.717443 38 H 1.093193 3.661699 2.152373 3.954318 2.868505 39 H 4.356931 1.094898 3.011200 2.145157 3.233863 40 H 2.148959 2.867216 1.097468 2.823605 2.169621 41 H 4.506798 2.213019 3.330921 1.091601 2.193241 42 H 2.642384 2.838931 2.168170 2.143054 1.093839 43 H 5.661954 2.564182 4.634966 3.922847 4.980618 44 H 7.293312 4.579628 6.572613 5.853393 6.813345 26 27 28 29 30 26 C 0.000000 27 C 2.525019 0.000000 28 C 2.417614 2.429270 0.000000 29 C 2.850745 1.454498 1.350170 0.000000 30 H 6.650555 7.036839 5.918708 6.415376 0.000000 31 H 6.963449 8.219888 7.865108 8.358779 4.756721 32 H 8.507961 9.639119 7.696292 8.719603 4.154551 33 H 11.166652 11.769223 10.239407 10.930862 4.885647 34 H 4.657856 6.480336 4.657493 5.863317 8.350473 35 H 5.209425 7.727088 6.640530 7.707145 8.274561 36 H 2.027604 2.075785 3.685563 3.306683 7.674007 37 H 5.202449 7.429447 6.381084 7.366101 6.015515 38 H 3.898961 5.881874 5.150495 5.942726 5.095724 39 H 3.336331 4.712160 2.462329 3.810692 5.918319 40 H 4.829161 6.900665 5.130635 6.374717 5.538074 41 H 2.859052 5.048857 3.870450 4.876970 7.935585 42 H 3.117422 5.630061 4.792789 5.725159 7.080710 43 H 3.361776 3.429907 1.085759 2.128108 5.722533 44 H 3.933174 2.189911 2.125471 1.082519 6.640704 31 32 33 34 35 31 H 0.000000 32 H 6.756261 0.000000 33 H 7.736501 3.821497 0.000000 34 H 9.272107 7.831449 11.441410 0.000000 35 H 6.895045 7.939330 11.276748 4.266038 0.000000 36 H 7.582475 10.171163 12.449392 6.528036 6.737332 37 H 4.200242 6.164335 8.991765 5.718451 2.806794 38 H 3.610921 6.405325 8.913714 5.808728 3.790425 39 H 7.668429 6.290485 9.496596 2.706662 5.077692 40 H 5.860842 4.874999 8.332177 3.875898 3.242087 41 H 8.133772 8.371751 11.705395 2.179121 3.520678 42 H 6.118592 7.728665 10.829677 3.954274 2.142603 43 H 8.206406 7.103706 9.716487 4.483640 6.909113 44 H 9.063422 9.022649 11.020943 6.583821 8.706924 36 37 38 39 40 36 H 0.000000 37 H 6.626548 0.000000 38 H 5.123025 1.798662 0.000000 39 H 5.279605 5.141481 4.573296 0.000000 40 H 6.723353 2.540574 3.053212 3.194596 0.000000 41 H 4.598123 4.861065 4.536218 2.813082 3.873513 42 H 4.650232 2.783962 2.565420 3.836798 3.054090 43 H 4.768331 6.620690 5.564750 2.108319 5.001950 44 H 4.224332 8.290067 6.865367 4.468412 7.163773 41 42 43 44 41 H 0.000000 42 H 2.360728 0.000000 43 H 4.219414 5.267549 0.000000 44 H 5.824226 6.762745 2.479613 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.309406 -0.771557 -1.139498 2 15 0 -1.820624 1.769462 -1.542749 3 15 0 -4.450119 -1.192584 1.545208 4 8 0 -3.068251 0.823427 -1.029738 5 8 0 -4.543227 -0.975081 -0.080803 6 8 0 -0.725878 1.467119 -0.413943 7 8 0 -2.009971 -1.347694 -0.371895 8 8 0 -1.195155 0.968260 -2.818662 9 8 0 -6.003931 -1.020029 1.969353 10 8 0 -3.811150 0.205487 2.024177 11 8 0 3.414034 1.978494 2.918472 12 8 0 2.723900 3.791798 1.094559 13 8 0 1.728817 0.344200 0.747562 14 8 0 -3.649859 -1.285958 -2.474203 15 8 0 -2.256693 3.157443 -1.765960 16 8 0 -3.782634 -2.446586 1.949380 17 8 0 4.330475 0.620126 -1.054093 18 8 0 5.423442 -3.784171 -1.634069 19 7 0 3.744515 -0.848740 0.625567 20 7 0 4.854893 -1.592337 -1.288253 21 6 0 0.622560 1.992662 -0.603282 22 6 0 2.983240 0.160378 1.379880 23 6 0 1.421768 1.741985 0.654847 24 6 0 3.626779 1.560275 1.572545 25 6 0 2.789305 2.455057 0.639255 26 6 0 4.318083 -0.519761 -0.609191 27 6 0 4.894636 -2.959659 -0.909534 28 6 0 3.708690 -2.163654 1.055475 29 6 0 4.252913 -3.194646 0.374419 30 1 0 -2.074984 -2.304669 -0.193658 31 1 0 -1.784582 1.008459 -3.594428 32 1 0 -3.403500 0.123051 2.904973 33 1 0 -6.496181 -1.850460 1.835199 34 1 0 4.225493 1.815684 3.419797 35 1 0 2.786232 4.371475 0.322131 36 1 0 5.276984 -1.365498 -2.182854 37 1 0 0.558160 3.071591 -0.784253 38 1 0 1.085069 1.488395 -1.455849 39 1 0 2.852439 -0.271095 2.377639 40 1 0 0.849841 2.069914 1.532228 41 1 0 4.684596 1.573528 1.303396 42 1 0 3.223934 2.388886 -0.362345 43 1 0 3.207638 -2.315888 2.006603 44 1 0 4.216053 -4.206167 0.758235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1821350 0.0705702 0.0650215 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3749.2544335873 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.14102579 A.U. after 14 cycles Convg = 0.8382D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010008054 RMS 0.001798967 Step number 10 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 7.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00177 0.00235 0.00470 0.00880 0.01344 Eigenvalues --- 0.01423 0.01997 0.02071 0.02485 0.02547 Eigenvalues --- 0.02594 0.02663 0.02667 0.02739 0.02806 Eigenvalues --- 0.02856 0.03124 0.03659 0.04141 0.04424 Eigenvalues --- 0.05131 0.05172 0.05287 0.05309 0.05338 Eigenvalues --- 0.05378 0.05424 0.05448 0.05468 0.05484 Eigenvalues --- 0.05521 0.05657 0.05723 0.05791 0.05972 Eigenvalues --- 0.06188 0.06822 0.07793 0.08665 0.09928 Eigenvalues --- 0.11621 0.13109 0.13514 0.13662 0.13814 Eigenvalues --- 0.13867 0.14586 0.14724 0.14961 0.15706 Eigenvalues --- 0.15798 0.15999 0.16000 0.16001 0.16001 Eigenvalues --- 0.16005 0.16007 0.16054 0.16093 0.16330 Eigenvalues --- 0.16509 0.17586 0.18345 0.19568 0.20432 Eigenvalues --- 0.21455 0.21505 0.21594 0.21702 0.21851 Eigenvalues --- 0.21948 0.22118 0.22397 0.23586 0.24124 Eigenvalues --- 0.24534 0.24786 0.25005 0.25059 0.25215 Eigenvalues --- 0.25492 0.27142 0.27379 0.27981 0.33148 Eigenvalues --- 0.33636 0.33896 0.34298 0.34312 0.34799 Eigenvalues --- 0.34910 0.38124 0.38773 0.41555 0.42069 Eigenvalues --- 0.42662 0.48494 0.49025 0.49721 0.50899 Eigenvalues --- 0.51225 0.51401 0.54374 0.55900 0.56846 Eigenvalues --- 0.61033 0.61860 0.63138 0.68536 0.76940 Eigenvalues --- 0.77111 0.77176 0.80541 0.91899 0.92994 Eigenvalues --- 0.93572 0.94604 0.95053 0.95924 0.97051 Eigenvalues --- 0.98217 0.98925 0.99985 1.00109 1.00195 Eigenvalues --- 1.032541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.401 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.10371 -0.10371 Cosine: 0.996 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 10 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.915 Iteration 1 RMS(Cart)= 0.19997250 RMS(Int)= 0.02448118 Iteration 2 RMS(Cart)= 0.07575076 RMS(Int)= 0.00249627 Iteration 3 RMS(Cart)= 0.00501312 RMS(Int)= 0.00022090 Iteration 4 RMS(Cart)= 0.00002137 RMS(Int)= 0.00022073 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05539 -0.00368 0.00003 -0.00558 -0.00556 3.04983 R2 3.09625 -0.00490 0.00040 -0.00169 -0.00129 3.09496 R3 3.05276 -0.00750 0.00040 -0.00426 -0.00386 3.04890 R4 2.77858 -0.00099 -0.00001 -0.00051 -0.00052 2.77806 R5 3.11360 -0.00677 0.00060 -0.00111 -0.00051 3.11309 R6 3.02597 -0.00580 0.00002 -0.00769 -0.00767 3.01831 R7 3.08268 -0.01001 0.00061 -0.00411 -0.00350 3.07918 R8 2.78148 -0.00109 -0.00001 -0.00056 -0.00057 2.78091 R9 3.10507 -0.00815 0.00034 -0.00624 -0.00590 3.09918 R10 3.06113 -0.00960 0.00008 -0.01032 -0.01023 3.05089 R11 3.04257 -0.00758 0.00017 -0.00739 -0.00722 3.03535 R12 2.79105 0.00013 0.00008 0.00167 0.00175 2.79281 R13 2.75818 -0.00370 0.00061 0.00045 0.00106 2.75924 R14 1.84362 -0.00119 -0.00009 -0.00294 -0.00303 1.84059 R15 1.84270 -0.00159 -0.00016 -0.00437 -0.00453 1.83817 R16 1.84180 -0.00166 -0.00018 -0.00485 -0.00503 1.83677 R17 1.84069 -0.00171 -0.00022 -0.00550 -0.00572 1.83497 R18 2.69356 -0.00293 0.00052 0.00335 0.00387 2.69743 R19 1.82855 -0.00006 -0.00003 -0.00048 -0.00051 1.82804 R20 2.67144 0.00057 0.00045 0.00655 0.00701 2.67845 R21 1.82880 -0.00032 -0.00013 -0.00223 -0.00235 1.82645 R22 2.67728 0.00022 0.00015 0.00055 0.00108 2.67836 R23 2.71008 0.00119 0.00006 0.00053 0.00055 2.71063 R24 2.31245 -0.00290 0.00037 0.00299 0.00336 2.31581 R25 2.30237 -0.00085 0.00006 0.00102 0.00108 2.30345 R26 2.78172 0.00262 0.00035 0.00870 0.00905 2.79077 R27 2.64685 0.00217 -0.00067 -0.00512 -0.00577 2.64108 R28 2.61514 0.00007 -0.00008 -0.00070 -0.00079 2.61436 R29 2.60461 0.00023 -0.00047 -0.00560 -0.00606 2.59855 R30 2.68220 -0.00308 0.00006 -0.00455 -0.00449 2.67770 R31 1.91780 -0.00047 -0.00023 -0.00386 -0.00409 1.91370 R32 2.85621 -0.00036 0.00015 0.00093 0.00109 2.85730 R33 2.07094 -0.00005 -0.00010 -0.00181 -0.00192 2.06902 R34 2.06584 0.00016 -0.00002 0.00078 0.00076 2.06659 R35 2.93424 0.00240 -0.00099 -0.00595 -0.00662 2.92761 R36 2.06906 0.00029 -0.00013 -0.00120 -0.00133 2.06773 R37 2.91464 -0.00056 -0.00023 -0.00297 -0.00366 2.91097 R38 2.07391 0.00024 -0.00012 -0.00059 -0.00071 2.07320 R39 2.91105 0.00077 0.00013 0.00776 0.00772 2.91877 R40 2.06283 0.00069 -0.00012 -0.00004 -0.00016 2.06267 R41 2.06706 -0.00196 -0.00013 -0.00623 -0.00636 2.06069 R42 2.74860 -0.00071 -0.00046 -0.00795 -0.00842 2.74018 R43 2.55145 -0.00080 0.00012 0.00069 0.00080 2.55225 R44 2.05179 -0.00081 -0.00025 -0.00461 -0.00485 2.04693 R45 2.04567 -0.00060 -0.00023 -0.00420 -0.00444 2.04123 A1 1.76297 -0.00013 -0.00028 -0.00366 -0.00393 1.75903 A2 1.77173 0.00093 0.00029 0.00691 0.00721 1.77894 A3 2.02782 0.00014 -0.00019 -0.00259 -0.00278 2.02504 A4 1.82802 -0.00010 -0.00029 -0.00291 -0.00319 1.82483 A5 1.94843 0.00046 0.00045 0.00879 0.00924 1.95767 A6 2.08611 -0.00116 -0.00005 -0.00656 -0.00661 2.07949 A7 1.76174 0.00037 -0.00066 -0.00840 -0.00906 1.75268 A8 1.82540 -0.00026 0.00022 0.00180 0.00202 1.82742 A9 1.94370 0.00028 0.00042 0.00795 0.00838 1.95208 A10 1.76859 0.00061 -0.00000 0.00298 0.00299 1.77157 A11 2.08002 -0.00039 0.00021 0.00085 0.00108 2.08110 A12 2.04668 -0.00049 -0.00026 -0.00578 -0.00605 2.04063 A13 1.76263 0.00069 0.00016 0.00689 0.00701 1.76964 A14 1.77413 0.00060 0.00057 0.00928 0.00983 1.78396 A15 1.99193 -0.00011 -0.00024 -0.00562 -0.00585 1.98608 A16 1.78266 -0.00000 0.00016 0.00391 0.00403 1.78669 A17 2.04013 -0.00043 -0.00012 -0.00288 -0.00301 2.03712 A18 2.06746 -0.00048 -0.00036 -0.00772 -0.00807 2.05939 A19 2.28924 0.00002 -0.00442 -0.05924 -0.06366 2.22558 A20 2.23089 -0.00070 -0.00471 -0.06334 -0.06805 2.16284 A21 2.06257 0.00135 -0.00156 -0.01255 -0.01411 2.04846 A22 1.96388 -0.00025 -0.00010 0.00066 0.00055 1.96444 A23 1.95006 0.00038 -0.00051 -0.00082 -0.00133 1.94873 A24 1.93655 0.00028 -0.00047 -0.00079 -0.00126 1.93529 A25 1.94078 0.00041 -0.00050 -0.00129 -0.00179 1.93899 A26 1.89092 0.00009 -0.00005 0.00192 0.00187 1.89279 A27 1.88215 0.00036 0.00004 0.00085 0.00090 1.88305 A28 1.92292 0.00169 0.00099 0.01207 0.01198 1.93489 A29 2.09729 0.00551 -0.00013 0.02121 0.02101 2.11830 A30 2.07008 -0.00359 -0.00002 -0.01702 -0.01706 2.05302 A31 2.10323 -0.00190 -0.00002 -0.00591 -0.00593 2.09731 A32 2.25120 0.00031 -0.00018 -0.00132 -0.00150 2.24970 A33 2.00683 -0.00012 0.00013 0.00130 0.00140 2.00823 A34 2.02516 -0.00019 0.00006 0.00004 0.00007 2.02523 A35 1.89738 0.00048 -0.00002 0.00254 0.00253 1.89991 A36 1.89824 -0.00001 0.00003 0.00129 0.00132 1.89956 A37 1.90281 -0.00007 -0.00028 -0.00255 -0.00283 1.89998 A38 1.90903 -0.00008 0.00009 -0.00112 -0.00103 1.90799 A39 1.92726 -0.00027 -0.00020 -0.00292 -0.00312 1.92414 A40 1.92859 -0.00003 0.00037 0.00283 0.00320 1.93179 A41 1.89457 0.00167 -0.00038 0.01662 0.01607 1.91065 A42 1.88112 -0.00229 -0.00024 -0.00012 -0.00107 1.88006 A43 1.93058 -0.00028 0.00028 -0.01561 -0.01516 1.91542 A44 2.05703 0.00306 -0.00040 0.02006 0.01967 2.07670 A45 1.83237 -0.00232 0.00042 -0.01928 -0.01878 1.81359 A46 1.86683 0.00005 0.00040 -0.00471 -0.00423 1.86260 A47 1.90570 0.00066 0.00028 0.00672 0.00742 1.91312 A48 1.83530 0.00011 0.00063 0.01837 0.01794 1.85324 A49 1.92957 -0.00046 -0.00015 -0.00890 -0.00875 1.92082 A50 1.96464 0.00007 -0.00073 -0.01037 -0.01055 1.95410 A51 1.91809 -0.00001 -0.00001 -0.00162 -0.00192 1.91617 A52 1.90922 -0.00037 -0.00001 -0.00371 -0.00373 1.90550 A53 1.89635 -0.00055 -0.00063 -0.01645 -0.01699 1.87936 A54 1.89707 -0.00124 0.00020 -0.00377 -0.00332 1.89375 A55 1.95400 0.00013 0.00004 -0.00530 -0.00540 1.94860 A56 1.79588 0.00142 0.00003 0.01766 0.01694 1.81282 A57 1.96273 -0.00018 0.00029 0.00635 0.00680 1.96954 A58 1.95023 0.00044 0.00005 0.00249 0.00264 1.95287 A59 1.97457 -0.00055 -0.00163 -0.02571 -0.02676 1.94781 A60 1.95980 0.00090 0.00108 0.01511 0.01676 1.97657 A61 1.95034 0.00023 -0.00025 -0.00252 -0.00325 1.94709 A62 1.77967 -0.00037 -0.00016 0.01218 0.01059 1.79026 A63 1.91091 0.00025 0.00068 0.00293 0.00368 1.91459 A64 1.87927 -0.00051 0.00041 0.00017 0.00095 1.88022 A65 2.14533 0.00321 -0.00036 0.00608 0.00568 2.15101 A66 2.14340 -0.00353 0.00010 -0.01114 -0.01108 2.13232 A67 1.99439 0.00033 0.00026 0.00494 0.00520 1.99959 A68 2.10065 0.00005 -0.00020 -0.00114 -0.00134 2.09931 A69 2.22322 -0.00038 0.00012 -0.00008 0.00003 2.22324 A70 1.95932 0.00033 0.00009 0.00123 0.00131 1.96063 A71 2.16327 0.00076 -0.00008 0.00235 0.00226 2.16553 A72 2.00127 -0.00100 0.00043 0.00097 0.00139 2.00266 A73 2.11861 0.00024 -0.00034 -0.00329 -0.00363 2.11498 A74 2.09410 0.00015 -0.00007 -0.00136 -0.00144 2.09267 A75 2.07028 -0.00033 0.00028 0.00289 0.00317 2.07345 A76 2.11876 0.00018 -0.00020 -0.00152 -0.00172 2.11704 D1 2.89716 0.00075 0.00285 0.05527 0.05811 2.95528 D2 1.01735 0.00064 0.00315 0.05750 0.06065 1.07800 D3 -1.27507 0.00129 0.00311 0.06221 0.06532 -1.20975 D4 -1.49054 -0.00074 -0.01839 -0.25129 -0.26969 -1.76023 D5 0.34476 0.00019 -0.01825 -0.24589 -0.26413 0.08063 D6 2.62649 -0.00105 -0.01822 -0.25040 -0.26863 2.35786 D7 2.95088 -0.00023 0.00006 -0.00197 -0.00190 2.94897 D8 1.12211 -0.00036 0.00035 0.00052 0.00087 1.12298 D9 -1.07622 -0.00004 0.00002 -0.00405 -0.00403 -1.08025 D10 -1.35072 -0.00098 -0.01270 -0.18054 -0.19324 -1.54397 D11 0.48010 -0.00029 -0.01286 -0.17956 -0.19243 0.28768 D12 2.70713 -0.00090 -0.01277 -0.18050 -0.19325 2.51388 D13 3.00220 0.00084 0.00966 0.14597 0.15563 -3.12535 D14 1.12633 0.00085 0.00961 0.14555 0.15517 1.28151 D15 -1.14815 0.00126 0.00981 0.15011 0.15992 -0.98822 D16 1.25455 0.00018 0.00667 0.09560 0.10226 1.35681 D17 3.08026 0.00070 0.00602 0.08807 0.09409 -3.10883 D18 -0.90779 0.00035 0.00612 0.08761 0.09374 -0.81406 D19 2.95075 0.00152 -0.00047 0.02381 0.02337 2.97413 D20 1.11822 0.00118 -0.00083 0.01548 0.01462 1.13284 D21 -1.12828 0.00140 -0.00065 0.02186 0.02120 -1.10708 D22 1.43926 0.00005 0.00730 0.10045 0.10773 1.54699 D23 -3.01819 0.00087 0.00798 0.11313 0.12113 -2.89706 D24 -0.73247 -0.00008 0.00756 0.10409 0.11165 -0.62082 D25 -2.78832 0.00090 0.00768 0.11638 0.12409 -2.66423 D26 1.67813 0.00000 0.00732 0.10551 0.11281 1.79095 D27 -0.59079 0.00094 0.00761 0.11162 0.11922 -0.47158 D28 3.01414 0.00022 -0.00187 -0.01860 -0.02047 2.99367 D29 0.93692 0.00005 -0.00198 -0.01946 -0.02145 0.91547 D30 -1.16713 0.00013 -0.00229 -0.02215 -0.02443 -1.19156 D31 1.74910 -0.00022 0.00952 0.13432 0.14422 1.89332 D32 -2.59191 0.00054 0.00935 0.14491 0.15394 -2.43798 D33 -0.42914 0.00031 0.00958 0.14179 0.15132 -0.27782 D34 -1.82690 -0.00029 -0.01874 -0.25616 -0.27564 -2.10254 D35 2.45333 -0.00006 -0.01820 -0.26489 -0.28240 2.17093 D36 0.33947 -0.00020 -0.01931 -0.27408 -0.29335 0.04612 D37 -2.36707 -0.00307 0.00897 -0.01887 -0.00983 -2.37690 D38 -0.12082 0.00033 0.00804 0.01752 0.02568 -0.09514 D39 1.91445 -0.00109 0.00852 0.00325 0.01187 1.92632 D40 2.57478 0.00003 -0.00666 -0.06080 -0.06758 2.50719 D41 0.46272 -0.00046 -0.00631 -0.06253 -0.06945 0.39327 D42 -1.59615 0.00015 -0.00658 -0.06409 -0.07073 -1.66688 D43 1.29752 0.00008 0.00292 0.04330 0.04622 1.34374 D44 -0.84575 -0.00050 0.00387 0.01458 0.01835 -0.82739 D45 -2.92072 -0.00065 0.00328 0.02310 0.02639 -2.89433 D46 -1.67514 0.00019 0.00409 0.05542 0.05957 -1.61556 D47 2.46479 -0.00039 0.00504 0.02670 0.03170 2.49649 D48 0.38981 -0.00054 0.00446 0.03523 0.03975 0.42956 D49 0.12478 0.00102 0.00009 -0.00025 -0.00012 0.12466 D50 -3.00491 -0.00045 0.00148 0.01087 0.01248 -2.99243 D51 3.09419 0.00077 -0.00111 -0.01362 -0.01480 3.07939 D52 -0.03550 -0.00071 0.00028 -0.00250 -0.00220 -0.03770 D53 3.02147 0.00078 -0.00112 -0.00826 -0.00925 3.01222 D54 -0.12867 0.00069 -0.00107 -0.00487 -0.00581 -0.13448 D55 0.04941 0.00015 0.00007 0.00120 0.00122 0.05063 D56 -3.10073 0.00006 0.00012 0.00459 0.00466 -3.09607 D57 -3.12334 -0.00068 0.00077 0.01086 0.01162 -3.11172 D58 0.00637 0.00084 -0.00061 -0.00012 -0.00071 0.00566 D59 0.01619 -0.00087 0.00181 0.02051 0.02229 0.03848 D60 -3.13729 0.00065 0.00042 0.00954 0.00997 -3.12732 D61 -3.13221 -0.00036 0.00101 0.00893 0.00992 -3.12228 D62 0.01121 -0.00030 0.00052 0.00386 0.00436 0.01557 D63 0.01147 -0.00017 -0.00004 -0.00081 -0.00084 0.01063 D64 -3.12830 -0.00010 -0.00052 -0.00588 -0.00641 -3.13471 D65 1.26772 -0.00033 -0.00175 -0.03860 -0.03995 1.22777 D66 -2.98418 0.00026 -0.00122 -0.01780 -0.01937 -3.00356 D67 -0.85152 -0.00018 -0.00174 -0.03086 -0.03264 -0.88416 D68 -2.94503 -0.00011 -0.00167 -0.03620 -0.03748 -2.98250 D69 -0.91375 0.00049 -0.00114 -0.01540 -0.01690 -0.93065 D70 1.21892 0.00005 -0.00167 -0.02846 -0.03017 1.18876 D71 -0.81901 -0.00038 -0.00128 -0.03530 -0.03618 -0.85519 D72 1.21227 0.00022 -0.00075 -0.01449 -0.01560 1.19667 D73 -2.93825 -0.00022 -0.00128 -0.02756 -0.02887 -2.96712 D74 1.74182 -0.00083 -0.00639 0.03341 0.02697 1.76879 D75 -0.26719 0.00013 -0.00637 0.03596 0.02977 -0.23742 D76 -2.36829 -0.00118 -0.00659 0.01893 0.01235 -2.35594 D77 -2.39131 0.00172 -0.00740 0.07030 0.06284 -2.32847 D78 1.88287 0.00267 -0.00738 0.07285 0.06564 1.94851 D79 -0.21823 0.00136 -0.00761 0.05581 0.04822 -0.17001 D80 -0.33461 0.00068 -0.00680 0.05434 0.04750 -0.28711 D81 -2.34362 0.00163 -0.00679 0.05689 0.05030 -2.29332 D82 1.83848 0.00032 -0.00701 0.03986 0.03288 1.87135 D83 -2.71485 0.00054 0.00180 0.07261 0.07462 -2.64023 D84 -0.60635 0.00111 0.00216 0.08541 0.08763 -0.51871 D85 1.38057 0.00045 0.00281 0.09260 0.09533 1.47590 D86 1.49540 -0.00037 0.00145 0.05862 0.06020 1.55560 D87 -2.67929 0.00020 0.00182 0.07142 0.07322 -2.60607 D88 -0.69237 -0.00045 0.00246 0.07861 0.08091 -0.61146 D89 -0.64227 -0.00013 0.00197 0.07041 0.07233 -0.56994 D90 1.46622 0.00044 0.00233 0.08321 0.08535 1.55157 D91 -2.83004 -0.00022 0.00298 0.09040 0.09304 -2.73700 D92 0.62647 -0.00030 0.00167 -0.07433 -0.07268 0.55379 D93 -1.49227 0.00013 0.00316 -0.05869 -0.05570 -1.54796 D94 2.78067 0.00021 0.00232 -0.06753 -0.06503 2.71564 D95 2.63497 -0.00075 0.00105 -0.08603 -0.08521 2.54976 D96 0.51623 -0.00032 0.00255 -0.07039 -0.06823 0.44800 D97 -1.49402 -0.00024 0.00171 -0.07923 -0.07756 -1.57158 D98 -1.53855 0.00011 0.00144 -0.06660 -0.06526 -1.60381 D99 2.62590 0.00055 0.00293 -0.05096 -0.04828 2.57762 D100 0.61565 0.00063 0.00209 -0.05980 -0.05761 0.55804 D101 -3.13967 -0.00029 -0.00062 -0.01048 -0.01112 3.13239 D102 -0.00822 0.00003 -0.00054 -0.00871 -0.00924 -0.01746 D103 -0.00006 -0.00036 -0.00009 -0.00498 -0.00507 -0.00513 D104 3.13139 -0.00004 -0.00002 -0.00321 -0.00320 3.12820 D105 -0.02964 0.00038 -0.00017 0.00278 0.00264 -0.02700 D106 3.12238 0.00006 -0.00025 0.00093 0.00069 3.12307 D107 3.12105 0.00048 -0.00023 -0.00085 -0.00103 3.12002 D108 -0.01011 0.00016 -0.00031 -0.00270 -0.00298 -0.01309 Item Value Threshold Converged? Maximum Force 0.010008 0.002500 NO RMS Force 0.001799 0.001667 NO Maximum Displacement 1.643086 0.010000 NO RMS Displacement 0.247655 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.925193 0.000000 3 P 2.893065 5.139574 0.000000 4 O 1.613901 1.647374 3.650905 0.000000 5 O 1.637782 4.120066 1.640013 2.505244 0.000000 6 O 3.538333 1.597218 5.112337 2.493361 4.571119 7 O 1.613408 3.309576 2.967591 2.506775 2.571679 8 O 3.085147 1.629433 5.744121 2.594519 4.644348 9 O 4.104497 6.210883 1.614463 4.638142 2.518368 10 O 3.297860 4.612530 1.606239 3.402775 2.526696 11 O 8.544354 6.946347 8.897030 7.743209 9.190712 12 O 7.939971 5.615502 8.909959 6.771945 8.760122 13 O 5.682976 4.450264 6.526064 5.165884 6.589770 14 O 1.470084 3.588136 3.998450 2.616850 2.580753 15 O 4.053808 1.471593 6.152982 2.585269 5.031513 16 O 3.457691 5.948990 1.477890 4.590865 2.613336 17 O 7.945012 6.285083 9.424134 7.472767 9.212394 18 O 9.372756 9.040354 10.467264 9.685568 10.541070 19 N 7.467485 6.481638 8.293927 7.239388 8.465833 20 N 8.359198 7.426985 9.653981 8.320058 9.601205 21 C 4.916004 2.612902 6.504569 3.885137 6.024827 22 C 7.048072 5.833048 7.701918 6.580873 7.910578 23 C 5.771681 3.908077 6.790876 4.869309 6.667588 24 C 7.970845 6.261853 8.731004 7.228524 8.840950 25 C 7.239158 5.123131 8.326294 6.278833 8.190435 26 C 7.830651 6.594737 9.074728 7.569804 9.024578 27 C 8.630396 8.153561 9.653269 8.821815 9.764092 28 C 7.659651 7.187862 8.172147 7.692806 8.535944 29 C 8.231088 7.978295 8.846473 8.456094 9.174359 30 H 2.181107 4.266505 2.906278 3.387546 2.800064 31 H 3.287281 2.184252 6.120440 2.921604 4.831464 32 H 4.014265 5.232258 2.155381 4.186225 3.357376 33 H 4.526023 6.895525 2.161023 5.280262 2.925869 34 H 9.455699 7.882690 9.754416 8.693725 10.102400 35 H 8.335868 5.800315 9.540302 7.106007 9.250269 36 H 8.816801 7.749593 10.336802 8.752792 10.154668 37 H 5.474055 2.790334 7.123361 4.210715 6.529301 38 H 5.084597 2.913394 6.960382 4.276378 6.392187 39 H 7.360769 6.443056 7.597709 6.976942 8.030307 40 H 5.798492 4.081009 6.435262 4.801128 6.447752 41 H 8.824840 7.045986 9.716402 8.114506 9.784768 42 H 7.409596 5.156210 8.822645 6.484651 8.531182 43 H 7.578479 7.301524 7.711393 7.629312 8.263572 44 H 8.615194 8.681448 8.980800 8.995247 9.443156 6 7 8 9 10 6 O 0.000000 7 O 3.203584 0.000000 8 O 2.498843 3.265343 0.000000 9 O 6.315283 4.520138 7.005187 0.000000 10 O 4.211529 3.056408 5.515565 2.509492 0.000000 11 O 5.417795 7.527107 7.516628 9.982366 7.488579 12 O 4.424454 7.348471 6.330677 9.925487 7.548628 13 O 2.925298 4.548143 4.679599 7.881957 5.430912 14 O 4.545888 2.659812 3.216229 5.043463 4.699388 15 O 2.648172 4.714355 2.644213 6.973420 5.573347 16 O 5.799742 3.059400 6.219334 2.633663 2.644359 17 O 5.201159 6.896764 5.862177 10.881899 8.534994 18 O 8.099275 7.979692 8.135393 12.058810 10.064177 19 N 5.107487 6.116072 6.260965 9.750834 7.368222 20 N 6.385601 7.069836 6.707309 11.214774 9.002551 21 C 1.460125 4.433019 3.126553 7.721712 5.502471 22 C 4.313607 5.815267 5.981551 9.042696 6.566297 23 C 2.417697 4.981930 4.475129 7.998422 5.573774 24 C 4.788004 6.930158 6.577489 9.965301 7.462770 25 C 3.796648 6.457036 5.560060 9.511510 7.075212 26 C 5.416290 6.597102 6.124634 10.576732 8.246071 27 C 7.095397 7.210819 7.402990 11.226918 9.118804 28 C 5.837370 6.158744 6.902523 9.646057 7.374338 29 C 6.770949 6.704813 7.449161 10.372196 8.244463 30 H 4.129374 0.973998 4.063230 4.489940 3.328201 31 H 3.378944 3.808867 0.972720 7.286146 6.081051 32 H 4.570977 3.414348 6.056126 3.037917 0.971023 33 H 7.092867 4.994022 7.550857 0.971979 3.371106 34 H 6.355897 8.382645 8.388386 10.841233 8.352035 35 H 4.802425 7.849780 6.433646 10.557344 8.236196 36 H 6.849174 7.628720 6.897344 11.907761 9.735552 37 H 2.088793 5.252855 3.526946 8.202721 6.084358 38 H 2.088132 4.519564 2.816308 8.288914 6.133261 39 H 4.872749 6.051812 6.711984 8.873748 6.407254 40 H 2.591156 5.099624 4.977083 7.493328 5.061994 41 H 5.648285 7.760147 7.198089 10.993779 8.496543 42 H 4.025626 6.670364 5.326737 10.077851 7.695253 43 H 5.878037 6.046547 7.208279 9.111741 6.847213 44 H 7.495312 7.039670 8.150565 10.480518 8.479884 11 12 13 14 15 11 O 0.000000 12 O 2.658580 0.000000 13 O 3.197261 3.588837 0.000000 14 O 9.709818 8.955176 6.722703 0.000000 15 O 7.484759 5.698609 5.437247 4.533546 0.000000 16 O 9.258499 9.569361 6.746381 4.320431 7.142061 17 O 4.342118 4.380939 3.268493 8.556919 7.017659 18 O 7.594662 8.632248 6.047842 9.718039 10.208459 19 N 3.635166 4.837657 2.363313 8.311897 7.507491 20 N 5.702114 6.425851 4.246467 8.852463 8.444921 21 C 4.536941 3.248340 2.408267 5.783089 3.228268 22 C 2.404324 3.651927 1.417326 8.069672 6.743276 23 C 3.072840 2.447332 1.434403 6.824206 4.566294 24 C 1.427419 2.474441 2.396976 8.995934 6.874018 25 C 2.412999 1.417376 2.379507 8.205065 5.530395 26 C 4.423823 5.060341 3.107561 8.481477 7.527269 27 C 6.401493 7.491348 4.879977 9.118917 9.310607 28 C 4.512105 6.061126 3.185437 8.501490 8.360540 29 C 5.791780 7.247813 4.347183 8.902357 9.207279 30 H 8.077857 8.132588 5.099807 2.945423 5.666677 31 H 8.455613 7.142451 5.648865 3.008506 2.820847 32 H 7.131168 7.529400 5.238221 5.409368 6.265241 33 H 10.852608 10.830169 8.651278 5.243334 7.678240 34 H 0.967356 3.333826 3.988773 10.608388 8.416719 35 H 3.484761 0.966514 4.250209 9.243106 5.706121 36 H 6.384556 6.826242 4.967089 9.180617 8.682602 37 H 4.857358 2.972777 3.346583 6.279528 2.862182 38 H 4.976868 3.812956 2.585608 5.738019 3.632638 39 H 2.343618 4.221026 2.062508 8.485190 7.397117 40 H 3.027534 2.525864 2.083369 6.996678 4.637205 41 H 2.092465 3.018921 3.245871 9.761644 7.619677 42 H 3.301369 2.081833 2.830090 8.211316 5.521287 43 H 4.342270 6.161158 3.237532 8.551390 8.494059 44 H 6.553651 8.175995 5.150201 9.278120 9.974453 16 17 18 19 20 16 O 0.000000 17 O 9.482179 0.000000 18 O 9.858988 4.563692 0.000000 19 N 8.167198 2.309311 4.066153 0.000000 20 N 9.358336 2.277553 2.288122 2.332863 0.000000 21 C 7.102797 4.057729 7.589208 4.395254 5.618964 22 C 7.803160 2.851493 5.533956 1.476811 3.710791 23 C 7.296183 3.675100 7.229903 3.505281 5.225666 24 C 9.019544 2.931862 6.520901 2.607397 4.469861 25 C 8.808312 3.115790 7.257983 3.505676 5.068302 26 C 8.965024 1.225475 3.589910 1.397600 1.375091 27 C 9.153219 3.618031 1.218933 2.850932 1.416979 28 C 7.818677 3.545600 3.574314 1.383457 2.665494 29 C 8.310469 4.069340 2.394709 2.414922 2.381626 30 H 2.529321 7.373759 7.894889 6.407269 7.258294 31 H 6.610028 6.645338 8.783305 7.167141 7.445896 32 H 2.727052 8.406415 9.723326 7.012488 8.747685 33 H 2.740430 11.581193 12.493656 10.428035 11.787605 34 H 10.051294 4.637026 7.665877 3.927868 5.862789 35 H 10.230709 4.485880 8.938920 5.365489 6.675145 36 H 10.063670 2.459828 2.480274 3.236960 1.012688 37 H 7.874106 4.624327 8.492674 5.262209 6.428557 38 H 7.395543 3.411250 6.842468 4.089402 4.888232 39 H 7.639285 3.857253 5.895327 2.038438 4.367261 40 H 7.074992 4.701985 8.101631 4.248267 6.177203 41 H 9.938880 2.570946 6.212366 2.710762 4.137022 42 H 9.255283 2.456140 6.891053 3.561080 4.626103 43 H 7.351490 4.386845 4.500418 2.083684 3.746355 44 H 8.291439 5.149354 2.710615 3.391046 3.374838 21 22 23 24 25 21 C 0.000000 22 C 3.578753 0.000000 23 C 1.512017 2.348248 0.000000 24 C 3.720099 1.549226 2.407174 0.000000 25 C 2.530062 2.435715 1.540419 1.544548 0.000000 26 C 4.509892 2.506614 3.961053 3.131155 3.704216 27 C 6.548376 4.317581 6.078980 5.342121 6.116718 28 C 5.403445 2.447428 4.530707 3.771634 4.767721 29 C 6.379275 3.721190 5.694076 4.965705 5.907341 30 H 5.290752 6.253129 5.721152 7.494420 7.173653 31 H 4.004076 6.938060 5.405458 7.502538 6.434772 32 H 5.724488 6.226771 5.551752 7.195840 7.007191 33 H 8.517527 9.807217 8.838728 10.795552 10.364533 34 H 5.428751 2.955876 3.986500 1.961441 3.159452 35 H 3.519459 4.339731 3.072118 3.120108 1.945453 36 H 6.005580 4.515453 5.787175 5.079876 5.515207 37 H 1.094881 4.363548 2.140179 4.151854 2.710969 38 H 1.093593 3.634300 2.150931 3.899950 2.847127 39 H 4.358271 1.094193 3.016293 2.138384 3.227481 40 H 2.147785 2.904969 1.097092 2.879354 2.164895 41 H 4.462433 2.214635 3.330145 1.091516 2.198682 42 H 2.603984 2.897694 2.166654 2.144883 1.090472 43 H 5.606332 2.547096 4.590619 3.921214 4.980704 44 H 7.247412 4.567531 6.547586 5.868520 6.860193 26 27 28 29 30 26 C 0.000000 27 C 2.519078 0.000000 28 C 2.410497 2.424721 0.000000 29 C 2.844524 1.450042 1.350593 0.000000 30 H 6.933811 7.212726 6.243033 6.649657 0.000000 31 H 6.947043 8.134900 7.791975 8.261906 4.529920 32 H 8.010448 8.764662 6.893753 7.775032 3.540997 33 H 11.232559 11.726679 10.246902 10.884326 4.815673 34 H 4.671192 6.513132 4.717245 5.919220 8.887642 35 H 5.351881 7.852317 6.665760 7.771770 8.669585 36 H 2.023911 2.071984 3.678122 3.299716 7.845159 37 H 5.275517 7.462650 6.364854 7.361532 6.163890 38 H 3.913565 5.883776 5.120823 5.923362 5.305920 39 H 3.331347 4.688160 2.436109 3.784200 6.395542 40 H 4.910534 6.924811 5.121807 6.367708 5.848590 41 H 2.883583 5.104671 3.916887 4.937282 8.294372 42 H 3.334118 5.832750 4.916277 5.885357 7.389025 43 H 3.354102 3.421605 1.083191 2.124192 6.088612 44 H 3.924564 2.185986 2.122869 1.080172 6.842179 31 32 33 34 35 31 H 0.000000 32 H 6.705732 0.000000 33 H 7.754375 3.823575 0.000000 34 H 9.326339 7.938567 11.701968 0.000000 35 H 7.169224 8.292005 11.453160 4.041292 0.000000 36 H 7.551353 9.547841 12.467708 6.528329 6.940383 37 H 4.254065 6.392195 9.026372 5.734073 3.023998 38 H 3.670573 6.344109 9.016820 5.783229 3.942793 39 H 7.681099 5.923328 9.636170 2.785082 5.026746 40 H 5.885805 5.016594 8.384646 3.994712 3.305175 41 H 8.089079 8.224241 11.806339 2.155017 3.417277 42 H 6.138820 7.692995 10.894009 3.896575 2.117588 43 H 8.125996 6.260573 9.723004 4.564254 6.882553 44 H 8.942595 7.936759 10.928111 6.646115 8.750379 36 37 38 39 40 36 H 0.000000 37 H 6.723219 0.000000 38 H 5.159261 1.800148 0.000000 39 H 5.266649 5.142798 4.560396 0.000000 40 H 6.803144 2.526052 3.052965 3.230481 0.000000 41 H 4.630230 4.831872 4.440102 2.822788 3.919879 42 H 4.894761 2.726092 2.526348 3.874366 3.037940 43 H 4.758549 6.573050 5.519663 2.079213 4.960618 44 H 4.216736 8.263818 6.836255 4.434428 7.130275 41 42 43 44 41 H 0.000000 42 H 2.352571 0.000000 43 H 4.263016 5.346690 0.000000 44 H 5.886795 6.908683 2.472536 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.499056 0.414339 -1.101627 2 15 0 1.731544 -1.894984 -1.417350 3 15 0 4.462379 1.382784 1.448657 4 8 0 3.047361 -1.108220 -0.814466 5 8 0 4.675529 0.602136 0.022194 6 8 0 0.638050 -1.514160 -0.317191 7 8 0 2.246438 1.248924 -0.520678 8 8 0 1.250213 -0.987003 -2.681842 9 8 0 5.836078 1.023694 2.217095 10 8 0 3.394949 0.442379 2.194471 11 8 0 -3.703808 -1.833135 2.907562 12 8 0 -2.813776 -3.757639 1.303762 13 8 0 -1.796867 -0.351146 0.812386 14 8 0 3.980277 0.698887 -2.461261 15 8 0 2.017162 -3.313372 -1.686023 16 8 0 4.139133 2.817292 1.300820 17 8 0 -4.392489 -0.503436 -1.168172 18 8 0 -5.152447 3.952832 -1.793812 19 7 0 -3.768515 0.922591 0.537707 20 7 0 -4.749567 1.732040 -1.417946 21 6 0 -0.706009 -2.057706 -0.490468 22 6 0 -3.091422 -0.116457 1.339514 23 6 0 -1.518351 -1.756812 0.748789 24 6 0 -3.781759 -1.491058 1.523933 25 6 0 -2.886182 -2.464948 0.726996 26 6 0 -4.318944 0.632275 -0.713704 27 6 0 -4.702898 3.099275 -1.048732 28 6 0 -3.650309 2.235491 0.957560 29 6 0 -4.090633 3.298639 0.250501 30 1 0 2.429696 2.203567 -0.459475 31 1 0 1.812616 -1.131529 -3.462226 32 1 0 2.860439 0.952073 2.824864 33 1 0 6.526454 1.677851 2.016591 34 1 0 -4.587763 -1.754653 3.292584 35 1 0 -3.082928 -4.398084 0.631798 36 1 0 -5.161637 1.529137 -2.320479 37 1 0 -0.634454 -3.142276 -0.622189 38 1 0 -1.165575 -1.591688 -1.366580 39 1 0 -3.009798 0.330842 2.334762 40 1 0 -0.963931 -2.071270 1.641731 41 1 0 -4.812389 -1.499308 1.164571 42 1 0 -3.264226 -2.502805 -0.295147 43 1 0 -3.171979 2.362034 1.921141 44 1 0 -3.990042 4.305150 0.629434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1783065 0.0704022 0.0639242 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3740.9614649676 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.14122856 A.U. after 16 cycles Convg = 0.5715D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009997419 RMS 0.001992261 Step number 11 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.78D-02 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00234 0.00300 0.00467 0.00814 0.01344 Eigenvalues --- 0.01419 0.02054 0.02128 0.02476 0.02539 Eigenvalues --- 0.02595 0.02662 0.02668 0.02745 0.02803 Eigenvalues --- 0.02856 0.03160 0.03596 0.04148 0.04466 Eigenvalues --- 0.05124 0.05177 0.05196 0.05290 0.05325 Eigenvalues --- 0.05412 0.05428 0.05458 0.05477 0.05501 Eigenvalues --- 0.05520 0.05632 0.05793 0.05812 0.06235 Eigenvalues --- 0.06330 0.06755 0.07673 0.08780 0.10134 Eigenvalues --- 0.11627 0.13257 0.13536 0.13668 0.13830 Eigenvalues --- 0.13932 0.14582 0.14697 0.14937 0.15587 Eigenvalues --- 0.15969 0.15999 0.16000 0.16001 0.16003 Eigenvalues --- 0.16010 0.16015 0.16030 0.16093 0.16344 Eigenvalues --- 0.16438 0.17555 0.18637 0.19615 0.20909 Eigenvalues --- 0.21423 0.21610 0.21638 0.21730 0.21756 Eigenvalues --- 0.21972 0.22125 0.22409 0.23540 0.24365 Eigenvalues --- 0.24535 0.24952 0.25009 0.25195 0.25269 Eigenvalues --- 0.25521 0.27211 0.27473 0.27983 0.33623 Eigenvalues --- 0.33882 0.33924 0.34294 0.34312 0.34803 Eigenvalues --- 0.37110 0.38391 0.39002 0.41586 0.42070 Eigenvalues --- 0.46174 0.48495 0.48910 0.50221 0.50892 Eigenvalues --- 0.51288 0.51401 0.52426 0.54793 0.56449 Eigenvalues --- 0.61015 0.61042 0.62761 0.65290 0.76940 Eigenvalues --- 0.77117 0.77177 0.80337 0.91899 0.92885 Eigenvalues --- 0.93587 0.94488 0.94963 0.95523 0.97007 Eigenvalues --- 0.98088 0.98951 0.99958 1.00097 1.00112 Eigenvalues --- 1.035131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.880 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.10597601 RMS(Int)= 0.00324342 Iteration 2 RMS(Cart)= 0.00607837 RMS(Int)= 0.00003798 Iteration 3 RMS(Cart)= 0.00002959 RMS(Int)= 0.00003579 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003579 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04983 -0.00021 0.00000 -0.00657 -0.00657 3.04326 R2 3.09496 0.00019 0.00000 -0.00827 -0.00827 3.08669 R3 3.04890 -0.00536 0.00000 -0.01284 -0.01284 3.03606 R4 2.77806 0.00023 0.00000 -0.00050 -0.00050 2.77755 R5 3.11309 -0.00363 0.00000 -0.01240 -0.01240 3.10069 R6 3.01831 -0.00289 0.00000 -0.00904 -0.00904 3.00926 R7 3.07918 -0.00954 0.00000 -0.01755 -0.01755 3.06163 R8 2.78091 0.00001 0.00000 -0.00071 -0.00071 2.78020 R9 3.09918 -0.00540 0.00000 -0.01360 -0.01360 3.08557 R10 3.05089 -0.00739 0.00000 -0.01431 -0.01431 3.03659 R11 3.03535 -0.00492 0.00000 -0.01196 -0.01196 3.02339 R12 2.79281 0.00156 0.00000 0.00043 0.00043 2.79324 R13 2.75924 -0.00364 0.00000 -0.01156 -0.01156 2.74768 R14 1.84059 0.00202 0.00000 -0.00106 -0.00106 1.83953 R15 1.83817 0.00100 0.00000 -0.00190 -0.00190 1.83628 R16 1.83677 0.00082 0.00000 -0.00201 -0.00201 1.83477 R17 1.83497 0.00075 0.00000 -0.00205 -0.00205 1.83292 R18 2.69743 -0.00221 0.00000 -0.00550 -0.00550 2.69193 R19 1.82804 -0.00040 0.00000 -0.00024 -0.00024 1.82780 R20 2.67845 -0.00258 0.00000 -0.00439 -0.00439 2.67407 R21 1.82645 0.00064 0.00000 0.00106 0.00106 1.82751 R22 2.67836 -0.00166 0.00000 -0.00025 -0.00024 2.67812 R23 2.71063 -0.00076 0.00000 -0.00155 -0.00159 2.70904 R24 2.31581 -0.00209 0.00000 -0.00287 -0.00287 2.31294 R25 2.30345 -0.00073 0.00000 -0.00012 -0.00012 2.30332 R26 2.79077 -0.00486 0.00000 -0.00728 -0.00728 2.78349 R27 2.64108 0.00054 0.00000 0.00285 0.00286 2.64394 R28 2.61436 0.00063 0.00000 0.00039 0.00038 2.61473 R29 2.59855 0.00300 0.00000 0.00312 0.00314 2.60168 R30 2.67770 -0.00096 0.00000 -0.00587 -0.00586 2.67184 R31 1.91370 0.00132 0.00000 0.00003 0.00003 1.91373 R32 2.85730 -0.00032 0.00000 -0.00094 -0.00094 2.85636 R33 2.06902 0.00013 0.00000 0.00043 0.00043 2.06945 R34 2.06659 0.00028 0.00000 0.00106 0.00106 2.06766 R35 2.92761 0.00003 0.00000 0.00666 0.00672 2.93433 R36 2.06773 0.00027 0.00000 0.00122 0.00122 2.06895 R37 2.91097 0.00049 0.00000 -0.00080 -0.00086 2.91012 R38 2.07320 0.00039 0.00000 0.00156 0.00156 2.07476 R39 2.91877 0.00106 0.00000 0.00310 0.00313 2.92190 R40 2.06267 0.00027 0.00000 0.00048 0.00048 2.06314 R41 2.06069 0.00240 0.00000 0.00324 0.00324 2.06393 R42 2.74018 0.00352 0.00000 0.00255 0.00254 2.74272 R43 2.55225 -0.00070 0.00000 -0.00136 -0.00138 2.55087 R44 2.04693 0.00082 0.00000 -0.00059 -0.00059 2.04634 R45 2.04123 0.00106 0.00000 -0.00020 -0.00020 2.04103 A1 1.75903 -0.00217 0.00000 -0.00441 -0.00442 1.75461 A2 1.77894 0.00134 0.00000 0.00600 0.00600 1.78494 A3 2.02504 0.00090 0.00000 0.00204 0.00204 2.02708 A4 1.82483 0.00203 0.00000 0.00756 0.00757 1.83240 A5 1.95767 0.00046 0.00000 0.00109 0.00110 1.95877 A6 2.07949 -0.00242 0.00000 -0.01074 -0.01073 2.06876 A7 1.75268 0.00021 0.00000 0.00375 0.00375 1.75643 A8 1.82742 -0.00045 0.00000 -0.00124 -0.00125 1.82617 A9 1.95208 0.00059 0.00000 0.00165 0.00166 1.95373 A10 1.77157 0.00068 0.00000 0.00407 0.00406 1.77564 A11 2.08110 -0.00078 0.00000 -0.00509 -0.00509 2.07601 A12 2.04063 -0.00020 0.00000 -0.00206 -0.00206 2.03858 A13 1.76964 0.00005 0.00000 0.00333 0.00332 1.77296 A14 1.78396 0.00012 0.00000 0.00026 0.00026 1.78422 A15 1.98608 0.00024 0.00000 0.00058 0.00058 1.98665 A16 1.78669 -0.00058 0.00000 -0.00074 -0.00074 1.78595 A17 2.03712 0.00066 0.00000 0.00085 0.00085 2.03797 A18 2.05939 -0.00053 0.00000 -0.00355 -0.00355 2.05584 A19 2.22558 0.00517 0.00000 0.02225 0.02225 2.24783 A20 2.16284 0.00771 0.00000 0.02925 0.02925 2.19209 A21 2.04846 0.00204 0.00000 0.01538 0.01538 2.06383 A22 1.96444 -0.00154 0.00000 -0.00240 -0.00240 1.96203 A23 1.94873 0.00025 0.00000 0.00711 0.00711 1.95584 A24 1.93529 0.00033 0.00000 0.00705 0.00705 1.94235 A25 1.93899 0.00071 0.00000 0.00818 0.00818 1.94718 A26 1.89279 0.00029 0.00000 0.00077 0.00077 1.89357 A27 1.88305 0.00092 0.00000 0.00299 0.00299 1.88604 A28 1.93489 -0.00061 0.00000 -0.00446 -0.00464 1.93026 A29 2.11830 -0.01000 0.00000 -0.01278 -0.01278 2.10552 A30 2.05302 0.00762 0.00000 0.01073 0.01073 2.06375 A31 2.09731 0.00236 0.00000 0.00244 0.00244 2.09974 A32 2.24970 -0.00063 0.00000 -0.00151 -0.00151 2.24819 A33 2.00823 0.00013 0.00000 0.00009 0.00007 2.00830 A34 2.02523 0.00050 0.00000 0.00148 0.00147 2.02669 A35 1.89991 0.00020 0.00000 0.00304 0.00304 1.90295 A36 1.89956 -0.00013 0.00000 0.00023 0.00023 1.89979 A37 1.89998 0.00014 0.00000 0.00298 0.00297 1.90295 A38 1.90799 0.00006 0.00000 -0.00149 -0.00150 1.90650 A39 1.92414 -0.00006 0.00000 -0.00024 -0.00025 1.92389 A40 1.93179 -0.00021 0.00000 -0.00436 -0.00437 1.92742 A41 1.91065 0.00005 0.00000 -0.00226 -0.00229 1.90835 A42 1.88006 0.00242 0.00000 0.00327 0.00320 1.88326 A43 1.91542 -0.00031 0.00000 0.00039 0.00040 1.91582 A44 2.07670 -0.00592 0.00000 -0.01277 -0.01276 2.06394 A45 1.81359 0.00382 0.00000 0.01352 0.01353 1.82712 A46 1.86260 0.00017 0.00000 -0.00126 -0.00122 1.86138 A47 1.91312 -0.00049 0.00000 0.00124 0.00129 1.91440 A48 1.85324 -0.00078 0.00000 -0.00566 -0.00580 1.84745 A49 1.92082 0.00110 0.00000 0.00420 0.00423 1.92506 A50 1.95410 0.00047 0.00000 0.00291 0.00301 1.95710 A51 1.91617 -0.00038 0.00000 -0.00079 -0.00082 1.91534 A52 1.90550 0.00011 0.00000 -0.00193 -0.00193 1.90357 A53 1.87936 0.00102 0.00000 0.00809 0.00811 1.88747 A54 1.89375 0.00195 0.00000 0.01051 0.01053 1.90428 A55 1.94860 -0.00070 0.00000 0.00060 0.00061 1.94922 A56 1.81282 -0.00278 0.00000 -0.00960 -0.00966 1.80316 A57 1.96954 0.00043 0.00000 -0.00448 -0.00454 1.96500 A58 1.95287 0.00007 0.00000 -0.00475 -0.00481 1.94806 A59 1.94781 -0.00035 0.00000 0.00100 0.00106 1.94887 A60 1.97657 -0.00030 0.00000 0.00255 0.00257 1.97914 A61 1.94709 0.00027 0.00000 0.00103 0.00101 1.94810 A62 1.79026 0.00110 0.00000 0.00018 0.00005 1.79031 A63 1.91459 -0.00063 0.00000 -0.00356 -0.00354 1.91104 A64 1.88022 -0.00006 0.00000 -0.00153 -0.00149 1.87874 A65 2.15101 -0.00257 0.00000 0.00058 0.00038 2.15139 A66 2.13232 0.00369 0.00000 0.00165 0.00145 2.13376 A67 1.99959 -0.00107 0.00000 -0.00144 -0.00162 1.99797 A68 2.09931 0.00023 0.00000 0.00151 0.00150 2.10081 A69 2.22324 -0.00076 0.00000 -0.00398 -0.00400 2.21925 A70 1.96063 0.00054 0.00000 0.00251 0.00248 1.96311 A71 2.16553 -0.00167 0.00000 -0.00340 -0.00343 2.16210 A72 2.00266 0.00008 0.00000 -0.00265 -0.00263 2.00003 A73 2.11498 0.00159 0.00000 0.00604 0.00605 2.12103 A74 2.09267 0.00044 0.00000 0.00088 0.00085 2.09351 A75 2.07345 -0.00062 0.00000 -0.00262 -0.00261 2.07084 A76 2.11704 0.00018 0.00000 0.00178 0.00179 2.11883 D1 2.95528 0.00234 0.00000 0.02061 0.02061 2.97589 D2 1.07800 0.00044 0.00000 0.01227 0.01227 1.09027 D3 -1.20975 0.00188 0.00000 0.01999 0.01998 -1.18976 D4 -1.76023 0.00231 0.00000 0.06940 0.06940 -1.69083 D5 0.08063 0.00359 0.00000 0.07642 0.07641 0.15704 D6 2.35786 0.00235 0.00000 0.06915 0.06915 2.42701 D7 2.94897 -0.00017 0.00000 0.00211 0.00213 2.95110 D8 1.12298 0.00114 0.00000 0.00274 0.00271 1.12569 D9 -1.08025 0.00049 0.00000 0.00243 0.00243 -1.07782 D10 -1.54397 -0.00055 0.00000 0.02413 0.02413 -1.51984 D11 0.28768 0.00013 0.00000 0.02934 0.02934 0.31702 D12 2.51388 -0.00007 0.00000 0.02694 0.02694 2.54082 D13 -3.12535 0.00046 0.00000 -0.00791 -0.00790 -3.13325 D14 1.28151 0.00070 0.00000 -0.00866 -0.00866 1.27284 D15 -0.98822 0.00093 0.00000 -0.00578 -0.00578 -0.99400 D16 1.35681 0.00005 0.00000 -0.01364 -0.01364 1.34317 D17 -3.10883 0.00037 0.00000 -0.00866 -0.00866 -3.11749 D18 -0.81406 -0.00023 0.00000 -0.01344 -0.01344 -0.82750 D19 2.97413 0.00418 0.00000 0.06282 0.06282 3.03695 D20 1.13284 0.00474 0.00000 0.06261 0.06260 1.19544 D21 -1.10708 0.00517 0.00000 0.06651 0.06652 -1.04057 D22 1.54699 0.00014 0.00000 -0.01748 -0.01747 1.52952 D23 -2.89706 0.00013 0.00000 -0.01646 -0.01646 -2.91352 D24 -0.62082 -0.00059 0.00000 -0.02119 -0.02119 -0.64202 D25 -2.66423 0.00047 0.00000 -0.00747 -0.00747 -2.67170 D26 1.79095 0.00054 0.00000 -0.01087 -0.01087 1.78008 D27 -0.47158 0.00054 0.00000 -0.00880 -0.00880 -0.48038 D28 2.99367 0.00013 0.00000 0.01077 0.01077 3.00443 D29 0.91547 0.00001 0.00000 0.01068 0.01067 0.92615 D30 -1.19156 0.00027 0.00000 0.01405 0.01406 -1.17750 D31 1.89332 0.00123 0.00000 -0.00112 -0.00114 1.89218 D32 -2.43798 -0.00056 0.00000 -0.00327 -0.00325 -2.44122 D33 -0.27782 0.00043 0.00000 -0.00151 -0.00151 -0.27933 D34 -2.10254 0.00033 0.00000 0.02406 0.02401 -2.07854 D35 2.17093 -0.00064 0.00000 0.02154 0.02160 2.19253 D36 0.04612 -0.00054 0.00000 0.02091 0.02091 0.06703 D37 -2.37690 0.00528 0.00000 -0.00496 -0.00494 -2.38184 D38 -0.09514 -0.00050 0.00000 -0.02060 -0.02059 -0.11573 D39 1.92632 0.00087 0.00000 -0.02007 -0.02005 1.90627 D40 2.50719 0.00068 0.00000 0.03188 0.03184 2.53903 D41 0.39327 0.00085 0.00000 0.03105 0.03096 0.42423 D42 -1.66688 0.00059 0.00000 0.03435 0.03434 -1.63255 D43 1.34374 -0.00115 0.00000 -0.02916 -0.02917 1.31457 D44 -0.82739 0.00021 0.00000 -0.02135 -0.02139 -0.84879 D45 -2.89433 0.00052 0.00000 -0.02264 -0.02262 -2.91695 D46 -1.61556 -0.00135 0.00000 -0.03194 -0.03193 -1.64749 D47 2.49649 0.00001 0.00000 -0.02413 -0.02415 2.47234 D48 0.42956 0.00032 0.00000 -0.02542 -0.02539 0.40417 D49 0.12466 0.00040 0.00000 0.00858 0.00857 0.13322 D50 -2.99243 -0.00185 0.00000 -0.02726 -0.02725 -3.01968 D51 3.07939 0.00109 0.00000 0.01222 0.01219 3.09158 D52 -0.03770 -0.00115 0.00000 -0.02362 -0.02362 -0.06132 D53 3.01222 -0.00046 0.00000 0.01217 0.01218 3.02441 D54 -0.13448 -0.00054 0.00000 0.00916 0.00917 -0.12530 D55 0.05063 0.00070 0.00000 0.01110 0.01110 0.06173 D56 -3.09607 0.00062 0.00000 0.00809 0.00809 -3.08798 D57 -3.11172 -0.00125 0.00000 -0.01412 -0.01414 -3.12586 D58 0.00566 0.00087 0.00000 0.02128 0.02125 0.02691 D59 0.03848 -0.00143 0.00000 -0.02342 -0.02344 0.01504 D60 -3.12732 0.00069 0.00000 0.01197 0.01195 -3.11537 D61 -3.12228 -0.00052 0.00000 -0.01445 -0.01449 -3.13677 D62 0.01557 -0.00014 0.00000 -0.00459 -0.00461 0.01096 D63 0.01063 -0.00035 0.00000 -0.00508 -0.00511 0.00552 D64 -3.13471 0.00003 0.00000 0.00479 0.00477 -3.12994 D65 1.22777 0.00079 0.00000 0.01423 0.01428 1.24205 D66 -3.00356 -0.00020 0.00000 0.00980 0.00976 -2.99380 D67 -0.88416 -0.00001 0.00000 0.00876 0.00875 -0.87541 D68 -2.98250 0.00079 0.00000 0.01543 0.01547 -2.96703 D69 -0.93065 -0.00020 0.00000 0.01099 0.01095 -0.91970 D70 1.18876 -0.00001 0.00000 0.00995 0.00994 1.19870 D71 -0.85519 0.00053 0.00000 0.00887 0.00892 -0.84627 D72 1.19667 -0.00046 0.00000 0.00443 0.00439 1.20106 D73 -2.96712 -0.00027 0.00000 0.00339 0.00338 -2.96373 D74 1.76879 0.00132 0.00000 0.01313 0.01313 1.78192 D75 -0.23742 -0.00002 0.00000 0.00232 0.00237 -0.23506 D76 -2.35594 0.00144 0.00000 0.01673 0.01672 -2.33922 D77 -2.32847 -0.00106 0.00000 0.00296 0.00296 -2.32551 D78 1.94851 -0.00240 0.00000 -0.00785 -0.00781 1.94069 D79 -0.17001 -0.00094 0.00000 0.00656 0.00654 -0.16347 D80 -0.28711 0.00037 0.00000 0.01167 0.01167 -0.27544 D81 -2.29332 -0.00097 0.00000 0.00086 0.00091 -2.29241 D82 1.87135 0.00049 0.00000 0.01526 0.01526 1.88661 D83 -2.64023 -0.00151 0.00000 -0.03353 -0.03352 -2.67375 D84 -0.51871 -0.00138 0.00000 -0.02989 -0.02990 -0.54861 D85 1.47590 -0.00116 0.00000 -0.03299 -0.03299 1.44290 D86 1.55560 -0.00069 0.00000 -0.03312 -0.03312 1.52248 D87 -2.60607 -0.00055 0.00000 -0.02949 -0.02950 -2.63557 D88 -0.61146 -0.00033 0.00000 -0.03258 -0.03260 -0.64406 D89 -0.56994 -0.00059 0.00000 -0.03271 -0.03273 -0.60267 D90 1.55157 -0.00046 0.00000 -0.02908 -0.02911 1.52247 D91 -2.73700 -0.00024 0.00000 -0.03217 -0.03221 -2.76920 D92 0.55379 -0.00000 0.00000 0.00913 0.00913 0.56292 D93 -1.54796 -0.00012 0.00000 0.00652 0.00651 -1.54145 D94 2.71564 0.00009 0.00000 0.01105 0.01107 2.72671 D95 2.54976 0.00064 0.00000 0.01817 0.01812 2.56787 D96 0.44800 0.00052 0.00000 0.01555 0.01550 0.46350 D97 -1.57158 0.00074 0.00000 0.02008 0.02005 -1.55153 D98 -1.60381 -0.00054 0.00000 0.00414 0.00416 -1.59965 D99 2.57762 -0.00066 0.00000 0.00153 0.00154 2.57916 D100 0.55804 -0.00044 0.00000 0.00606 0.00609 0.56413 D101 3.13239 0.00003 0.00000 0.00056 0.00053 3.13293 D102 -0.01746 0.00020 0.00000 0.00594 0.00592 -0.01155 D103 -0.00513 -0.00039 0.00000 -0.01018 -0.01018 -0.01531 D104 3.12820 -0.00022 0.00000 -0.00480 -0.00479 3.12340 D105 -0.02700 0.00016 0.00000 0.00714 0.00715 -0.01985 D106 3.12307 -0.00001 0.00000 0.00165 0.00163 3.12471 D107 3.12002 0.00025 0.00000 0.01037 0.01038 3.13041 D108 -0.01309 0.00008 0.00000 0.00487 0.00487 -0.00823 Item Value Threshold Converged? Maximum Force 0.009997 0.002500 NO RMS Force 0.001992 0.001667 NO Maximum Displacement 0.772571 0.010000 NO RMS Displacement 0.108013 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.931990 0.000000 3 P 2.904995 5.111914 0.000000 4 O 1.610422 1.640813 3.613454 0.000000 5 O 1.633405 4.109902 1.632814 2.494613 0.000000 6 O 3.534104 1.592432 5.106879 2.488502 4.573108 7 O 1.606612 3.335153 3.016145 2.504866 2.570333 8 O 3.106609 1.620146 5.777768 2.580732 4.650912 9 O 4.104501 6.220640 1.606892 4.643490 2.510346 10 O 3.350678 4.602502 1.599908 3.368144 2.516428 11 O 8.506960 6.943103 8.856921 7.723287 9.164788 12 O 7.910031 5.600063 8.851363 6.750521 8.732767 13 O 5.662519 4.451863 6.569395 5.160242 6.600613 14 O 1.469818 3.594333 4.025159 2.615288 2.577772 15 O 4.062049 1.471217 6.079931 2.580834 5.005644 16 O 3.448597 5.876244 1.478116 4.515568 2.607852 17 O 7.949647 6.281476 9.485022 7.461076 9.228874 18 O 9.504098 9.126163 10.754980 9.784549 10.714834 19 N 7.480177 6.506485 8.395397 7.254618 8.508320 20 N 8.435661 7.479074 9.840965 8.373855 9.705675 21 C 4.910227 2.615677 6.495113 3.878951 6.021511 22 C 7.026066 5.838885 7.735684 6.572238 7.913694 23 C 5.748657 3.908184 6.775968 4.858937 6.658313 24 C 7.952808 6.271057 8.728266 7.221309 8.835069 25 C 7.222487 5.127312 8.307357 6.270870 8.181143 26 C 7.848873 6.607089 9.179009 7.576126 9.066079 27 C 8.735869 8.227371 9.901540 8.903704 9.909542 28 C 7.701726 7.238010 8.339301 7.739257 8.620662 29 C 8.313525 8.046862 9.081644 8.529719 9.304938 30 H 2.172910 4.291329 2.988908 3.383744 2.799628 31 H 3.308506 2.179847 6.141931 2.905910 4.827633 32 H 4.071551 5.203786 2.154355 4.134097 3.350735 33 H 4.503565 6.892207 2.158156 5.276797 2.913604 34 H 9.418965 7.881425 9.717787 8.674419 10.076957 35 H 8.298705 5.771842 9.471415 7.073032 9.211780 36 H 8.902524 7.800712 10.526543 8.807502 10.263226 37 H 5.479587 2.802867 7.089975 4.214650 6.525460 38 H 5.089192 2.915851 6.987147 4.271052 6.400744 39 H 7.309984 6.429756 7.604873 6.946383 8.007955 40 H 5.763262 4.079303 6.381129 4.787904 6.424343 41 H 8.815742 7.061024 9.727673 8.112535 9.786398 42 H 7.406415 5.173065 8.823596 6.487215 8.533260 43 H 7.605009 7.348845 7.864420 7.671454 8.337825 44 H 8.713487 8.762123 9.257229 9.085719 9.599549 6 7 8 9 10 6 O 0.000000 7 O 3.216053 0.000000 8 O 2.492048 3.332165 0.000000 9 O 6.378633 4.559416 7.031607 0.000000 10 O 4.279778 3.240418 5.599571 2.497910 0.000000 11 O 5.413470 7.487668 7.522760 10.062978 7.570422 12 O 4.403922 7.322925 6.312231 9.977903 7.553608 13 O 2.933789 4.535187 4.676090 8.009948 5.642783 14 O 4.530522 2.645258 3.221206 5.019339 4.747341 15 O 2.639726 4.733998 2.634180 6.940100 5.464691 16 O 5.693471 3.017063 6.233885 2.627988 2.636236 17 O 5.184816 6.932734 5.882936 10.987815 8.729855 18 O 8.171170 8.147774 8.246179 12.354353 10.521852 19 N 5.130839 6.147386 6.299302 9.913738 7.651828 20 N 6.426717 7.182510 6.784061 11.426890 9.352115 21 C 1.454008 4.443735 3.126807 7.782780 5.571278 22 C 4.320320 5.800009 5.995269 9.164073 6.770567 23 C 2.414977 4.962807 4.471776 8.080511 5.669730 24 C 4.792246 6.917662 6.596934 10.060743 7.591390 25 C 3.792962 6.446935 5.564681 9.588442 7.155527 26 C 5.421274 6.645844 6.157013 10.724509 8.510691 27 C 7.159324 7.351168 7.499026 11.495291 9.544518 28 C 5.889337 6.217991 6.962500 9.869004 7.747491 29 C 6.836923 6.813259 7.531281 10.642757 8.679867 30 H 4.144058 0.973439 4.134643 4.530164 3.554130 31 H 3.373577 3.870957 0.971715 7.281751 6.131397 32 H 4.606018 3.610006 6.153710 3.025576 0.969937 33 H 7.125578 4.983147 7.553590 0.970916 3.363137 34 H 6.352847 8.344410 8.398627 10.924537 8.442250 35 H 4.768279 7.821803 6.400184 10.589904 8.219706 36 H 6.885035 7.754148 6.977678 12.113725 10.072916 37 H 2.083822 5.269143 3.533764 8.244374 6.087702 38 H 2.085390 4.554910 2.820213 8.361495 6.253980 39 H 4.863601 6.000334 6.708364 8.982426 6.599470 40 H 2.586535 5.054880 4.970041 7.561915 5.099346 41 H 5.655207 7.760209 7.225898 11.094662 8.640163 42 H 4.028707 6.677294 5.341057 10.158034 7.795269 43 H 5.931486 6.079012 7.259807 9.336962 7.221636 44 H 7.574525 7.160788 8.240889 10.790674 8.964217 11 12 13 14 15 11 O 0.000000 12 O 2.677541 0.000000 13 O 3.214191 3.590294 0.000000 14 O 9.663577 8.921807 6.674588 0.000000 15 O 7.483599 5.686157 5.442561 4.559317 0.000000 16 O 9.037226 9.370525 6.627525 4.377219 7.044442 17 O 4.317334 4.308125 3.224500 8.543694 7.010170 18 O 7.570375 8.586239 6.053237 9.812549 10.281455 19 N 3.630182 4.820016 2.358122 8.294120 7.530702 20 N 5.680211 6.373782 4.237035 8.897917 8.487363 21 C 4.540546 3.230852 2.408264 5.767945 3.233521 22 C 2.412052 3.653201 1.417202 8.024688 6.751915 23 C 3.076429 2.445943 1.433561 6.788803 4.572217 24 C 1.424509 2.476035 2.402609 8.965473 6.886315 25 C 2.421142 1.415055 2.373302 8.179138 5.540861 26 C 4.408054 5.009435 3.077672 8.472261 7.535227 27 C 6.379895 7.450236 4.884953 9.186552 9.373132 28 C 4.512261 6.057734 3.204468 8.503601 8.407002 29 C 5.783148 7.230677 4.363903 8.940829 9.267951 30 H 8.037401 8.108847 5.090216 2.925586 5.685737 31 H 8.465116 7.131099 5.644581 3.022507 2.819473 32 H 7.163364 7.473557 5.447815 5.481232 6.129019 33 H 10.884943 10.852610 8.720754 5.200084 7.650427 34 H 0.967228 3.353274 4.003077 10.562247 8.417655 35 H 3.513092 0.967077 4.240947 9.203507 5.681461 36 H 6.357275 6.759808 4.951159 9.240120 8.722546 37 H 4.850867 2.943047 3.344679 6.286327 2.878845 38 H 4.993113 3.795069 2.582497 5.725161 3.635450 39 H 2.352943 4.227761 2.063178 8.412120 7.387107 40 H 3.012357 2.533539 2.086262 6.956108 4.643423 41 H 2.090539 3.015706 3.243708 9.739615 7.638470 42 H 3.309296 2.081830 2.805579 8.197282 5.550133 43 H 4.350554 6.175222 3.267708 8.536980 8.540139 44 H 6.551454 8.169324 5.176983 9.327210 10.047163 16 17 18 19 20 16 O 0.000000 17 O 9.436755 0.000000 18 O 10.073971 4.563116 0.000000 19 N 8.120837 2.309594 4.063447 0.000000 20 N 9.449218 2.278631 2.286291 2.334320 0.000000 21 C 6.986750 4.031911 7.622902 4.408594 5.634770 22 C 7.667702 2.835694 5.529587 1.472961 3.705116 23 C 7.133921 3.627941 7.231490 3.498793 5.213461 24 C 8.853929 2.907174 6.491659 2.597352 4.443920 25 C 8.646008 3.053368 7.220473 3.485801 5.025670 26 C 8.953213 1.223956 3.589203 1.399114 1.376751 27 C 9.307303 3.615165 1.218867 2.847938 1.413878 28 C 7.832982 3.547117 3.573772 1.383658 2.669429 29 C 8.422592 4.068044 2.393532 2.412254 2.382166 30 H 2.537703 7.426708 8.097256 6.448118 7.395107 31 H 6.641368 6.673533 8.897751 7.205464 7.526040 32 H 2.725912 8.619533 10.258737 7.326345 9.148849 33 H 2.745684 11.636610 12.724460 10.525483 11.938841 34 H 9.830569 4.619977 7.627955 3.920407 5.834856 35 H 10.036652 4.407718 8.878322 5.344663 6.611705 36 H 10.174906 2.461897 2.480024 3.238652 1.012704 37 H 7.746878 4.585972 8.511385 5.265952 6.429465 38 H 7.332544 3.403169 6.883797 4.115185 4.916205 39 H 7.456512 3.852350 5.907609 2.045972 4.376966 40 H 6.858017 4.651085 8.102434 4.232863 6.161738 41 H 9.794778 2.552470 6.155838 2.691525 4.092008 42 H 9.128291 2.371396 6.824062 3.522992 4.556664 43 H 7.325444 4.385695 4.501873 2.081891 3.749806 44 H 8.447442 5.147955 2.705501 3.389763 3.373500 21 22 23 24 25 21 C 0.000000 22 C 3.585561 0.000000 23 C 1.511519 2.343692 0.000000 24 C 3.730644 1.552781 2.408159 0.000000 25 C 2.531837 2.430558 1.539967 1.546202 0.000000 26 C 4.501466 2.495509 3.931130 3.110636 3.657886 27 C 6.578863 4.313228 6.079581 5.314585 6.081386 28 C 5.435980 2.452157 4.543740 3.763968 4.759128 29 C 6.415427 3.722226 5.705579 4.948623 5.888290 30 H 5.304988 6.240986 5.703827 7.484261 7.165876 31 H 4.009852 6.952333 5.405973 7.526489 6.446090 32 H 5.763339 6.431450 5.608779 7.296782 7.048307 33 H 8.546006 9.867679 8.877902 10.840655 10.401061 34 H 5.434030 2.963006 3.989590 1.959294 3.167253 35 H 3.489899 4.340395 3.063808 3.130917 1.945817 36 H 6.014925 4.507946 5.768000 5.050627 5.464175 37 H 1.095107 4.363840 2.138819 4.153037 2.707559 38 H 1.094156 3.652110 2.150737 3.923992 2.851628 39 H 4.352794 1.094840 3.004158 2.141022 3.223209 40 H 2.147367 2.887669 1.097915 2.863471 2.163685 41 H 4.475194 2.214791 3.329525 1.091767 2.196913 42 H 2.614442 2.881027 2.164938 2.146465 1.092186 43 H 5.642414 2.554566 4.612416 3.919598 4.983994 44 H 7.292407 4.573306 6.568941 5.855846 6.848789 26 27 28 29 30 26 C 0.000000 27 C 2.516857 0.000000 28 C 2.413676 2.425866 0.000000 29 C 2.844403 1.451385 1.349864 0.000000 30 H 6.999707 7.381053 6.312172 6.778158 0.000000 31 H 6.982646 8.232437 7.848924 8.341727 4.597544 32 H 8.308749 9.259266 7.320890 8.282546 3.806310 33 H 11.321270 11.928634 10.396036 11.081381 4.795550 34 H 4.658149 6.479475 4.707399 5.897759 8.848193 35 H 5.294599 7.798738 6.655848 7.744570 8.644733 36 H 2.025447 2.070122 3.682073 3.300698 7.998352 37 H 5.255573 7.478507 6.387658 7.385960 6.182213 38 H 3.918839 5.922960 5.160575 5.965454 5.348231 39 H 3.335497 4.700403 2.453396 3.800917 6.344281 40 H 4.876393 6.923356 5.128613 6.376528 5.801854 41 H 2.857868 5.051301 3.890562 4.895782 8.298388 42 H 3.264536 5.768838 4.884540 5.838872 7.398736 43 H 3.355185 3.424633 1.082879 2.126829 6.123613 44 H 3.924344 2.185467 2.123175 1.080065 6.984492 31 32 33 34 35 31 H 0.000000 32 H 6.776115 0.000000 33 H 7.733223 3.819732 0.000000 34 H 9.340404 7.983316 11.734998 0.000000 35 H 7.144260 8.220558 11.459738 4.074783 0.000000 36 H 7.638276 9.936311 12.617442 6.496223 6.860050 37 H 4.270728 6.351528 9.047500 5.729039 2.981654 38 H 3.678684 6.459074 9.052302 5.802476 3.909313 39 H 7.676498 6.115912 9.679592 2.797760 5.034617 40 H 5.882666 4.984073 8.414361 3.979399 3.309281 41 H 8.123109 8.348774 11.855995 2.153693 3.427045 42 H 6.162503 7.766514 10.933669 3.904500 2.120434 43 H 8.172941 6.688603 9.870018 4.560758 6.890768 44 H 9.029373 8.506523 11.161288 6.628358 8.732316 36 37 38 39 40 36 H 0.000000 37 H 6.716341 0.000000 38 H 5.181193 1.798074 0.000000 39 H 5.274295 5.132033 4.568167 0.000000 40 H 6.781525 2.528174 3.053061 3.200135 0.000000 41 H 4.583645 4.835585 4.467328 2.828078 3.905287 42 H 4.817001 2.740392 2.533659 3.861234 3.041172 43 H 4.761993 6.601788 5.560094 2.096785 4.976467 44 H 4.215296 8.298099 6.883704 4.456382 7.151350 41 42 43 44 41 H 0.000000 42 H 2.350283 0.000000 43 H 4.243483 5.327838 0.000000 44 H 5.847000 6.867772 2.478819 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.474202 0.536415 -1.118966 2 15 0 1.750815 -1.807682 -1.481889 3 15 0 4.533607 1.295805 1.477182 4 8 0 3.048199 -0.999056 -0.885916 5 8 0 4.681256 0.680257 -0.027937 6 8 0 0.657307 -1.464454 -0.376324 7 8 0 2.236730 1.335230 -0.477283 8 8 0 1.247946 -0.909317 -2.732863 9 8 0 5.994063 1.014536 2.085504 10 8 0 3.639636 0.189412 2.209587 11 8 0 -3.609542 -1.869946 2.930522 12 8 0 -2.726359 -3.762884 1.255409 13 8 0 -1.792289 -0.330032 0.772449 14 8 0 3.908355 0.888895 -2.478244 15 8 0 2.062868 -3.218068 -1.761022 16 8 0 4.058663 2.695242 1.506046 17 8 0 -4.397381 -0.574895 -1.111944 18 8 0 -5.420792 3.831783 -1.708469 19 7 0 -3.803150 0.885852 0.575460 20 7 0 -4.886025 1.637859 -1.350914 21 6 0 -0.677645 -2.018881 -0.533342 22 6 0 -3.069072 -0.127105 1.353059 23 6 0 -1.481767 -1.728299 0.713108 24 6 0 -3.728133 -1.518479 1.555155 25 6 0 -2.836573 -2.460417 0.713363 26 6 0 -4.361567 0.564563 -0.666500 27 6 0 -4.905361 3.001953 -0.979532 28 6 0 -3.742055 2.203358 0.993737 29 6 0 -4.259189 3.238348 0.298396 30 1 0 2.416982 2.287435 -0.385651 31 1 0 1.811929 -1.025376 -3.515604 32 1 0 3.124889 0.571606 2.937420 33 1 0 6.605398 1.741735 1.885183 34 1 0 -4.484258 -1.810195 3.338974 35 1 0 -2.982694 -4.395459 0.570296 36 1 0 -5.313891 1.411866 -2.240537 37 1 0 -0.597177 -3.102918 -0.666192 38 1 0 -1.153621 -1.561394 -1.405885 39 1 0 -2.957183 0.314572 2.348587 40 1 0 -0.911048 -2.029723 1.601275 41 1 0 -4.767138 -1.542860 1.220743 42 1 0 -3.240665 -2.479658 -0.301138 43 1 0 -3.245571 2.351757 1.944583 44 1 0 -4.202183 4.250706 0.670445 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1819636 0.0688158 0.0632728 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3737.8875388872 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.14375777 A.U. after 12 cycles Convg = 0.8732D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004575100 RMS 0.000912702 Step number 12 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 2.53D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00234 0.00339 0.00471 0.00783 0.01335 Eigenvalues --- 0.01377 0.02055 0.02153 0.02463 0.02534 Eigenvalues --- 0.02595 0.02664 0.02669 0.02757 0.02797 Eigenvalues --- 0.02853 0.03147 0.03634 0.04155 0.04295 Eigenvalues --- 0.04508 0.05159 0.05184 0.05300 0.05314 Eigenvalues --- 0.05378 0.05404 0.05456 0.05483 0.05503 Eigenvalues --- 0.05541 0.05694 0.05718 0.05813 0.05982 Eigenvalues --- 0.06195 0.06752 0.07695 0.08719 0.10093 Eigenvalues --- 0.11635 0.13233 0.13579 0.13705 0.13847 Eigenvalues --- 0.13970 0.14619 0.14715 0.14954 0.15621 Eigenvalues --- 0.15903 0.15967 0.16000 0.16000 0.16003 Eigenvalues --- 0.16007 0.16008 0.16029 0.16092 0.16332 Eigenvalues --- 0.16420 0.17619 0.18579 0.19625 0.20817 Eigenvalues --- 0.21433 0.21557 0.21653 0.21738 0.21887 Eigenvalues --- 0.22118 0.22380 0.22609 0.23419 0.23605 Eigenvalues --- 0.24516 0.24751 0.25005 0.25216 0.25295 Eigenvalues --- 0.25513 0.27196 0.27455 0.27979 0.33608 Eigenvalues --- 0.33694 0.33889 0.34292 0.34313 0.34804 Eigenvalues --- 0.36139 0.38221 0.38908 0.41362 0.42043 Eigenvalues --- 0.43506 0.48494 0.48983 0.49898 0.50363 Eigenvalues --- 0.51244 0.51403 0.51823 0.54755 0.56343 Eigenvalues --- 0.61036 0.61163 0.62280 0.65293 0.76941 Eigenvalues --- 0.77115 0.77171 0.79642 0.91917 0.92610 Eigenvalues --- 0.93527 0.94382 0.94744 0.95509 0.96810 Eigenvalues --- 0.97941 0.98904 0.99925 1.00071 1.00112 Eigenvalues --- 1.032761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.456 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.47904 -0.46558 0.33511 -0.49805 -0.12426 DIIS coeff's: 0.25706 0.01668 Cosine: 0.743 > 0.560 Length: 1.253 GDIIS step was calculated using 7 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.11492599 RMS(Int)= 0.00214719 Iteration 2 RMS(Cart)= 0.00533654 RMS(Int)= 0.00007847 Iteration 3 RMS(Cart)= 0.00002005 RMS(Int)= 0.00007795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007795 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04326 0.00140 -0.00591 0.00164 -0.00428 3.03898 R2 3.08669 0.00073 -0.00673 0.00195 -0.00478 3.08191 R3 3.03606 -0.00184 -0.00962 -0.00170 -0.01133 3.02473 R4 2.77755 0.00074 -0.00062 0.00078 0.00016 2.77771 R5 3.10069 -0.00084 -0.00907 0.00040 -0.00867 3.09202 R6 3.00926 0.00004 -0.00768 -0.00046 -0.00814 3.00112 R7 3.06163 -0.00411 -0.01225 -0.00453 -0.01678 3.04485 R8 2.78020 0.00072 -0.00069 0.00063 -0.00006 2.78014 R9 3.08557 -0.00235 -0.01024 -0.00352 -0.01376 3.07181 R10 3.03659 -0.00250 -0.01131 -0.00425 -0.01556 3.02103 R11 3.02339 -0.00066 -0.00947 -0.00105 -0.01052 3.01287 R12 2.79324 0.00146 0.00020 0.00227 0.00247 2.79571 R13 2.74768 -0.00131 -0.00756 -0.00132 -0.00889 2.73879 R14 1.83953 0.00200 -0.00198 0.00314 0.00117 1.84070 R15 1.83628 0.00162 -0.00253 0.00200 -0.00053 1.83575 R16 1.83477 0.00162 -0.00260 0.00184 -0.00076 1.83400 R17 1.83292 0.00163 -0.00274 0.00172 -0.00102 1.83189 R18 2.69193 -0.00159 -0.00355 -0.00313 -0.00668 2.68525 R19 1.82780 -0.00037 0.00001 -0.00133 -0.00133 1.82647 R20 2.67407 -0.00085 -0.00063 -0.00131 -0.00194 2.67213 R21 1.82751 -0.00008 0.00014 -0.00076 -0.00062 1.82689 R22 2.67812 -0.00093 0.00041 -0.00157 -0.00101 2.67711 R23 2.70904 -0.00025 -0.00115 0.00028 -0.00091 2.70813 R24 2.31294 -0.00096 -0.00087 -0.00127 -0.00215 2.31080 R25 2.30332 -0.00014 0.00026 -0.00045 -0.00019 2.30314 R26 2.78349 -0.00225 -0.00446 0.00001 -0.00445 2.77905 R27 2.64394 0.00061 -0.00043 0.00210 0.00165 2.64560 R28 2.61473 0.00081 0.00008 0.00127 0.00134 2.61608 R29 2.60168 0.00215 0.00050 0.00274 0.00325 2.60493 R30 2.67184 0.00040 -0.00490 0.00039 -0.00449 2.66735 R31 1.91373 0.00132 -0.00109 0.00185 0.00076 1.91449 R32 2.85636 -0.00026 -0.00012 -0.00123 -0.00135 2.85500 R33 2.06945 0.00015 0.00021 -0.00028 -0.00007 2.06938 R34 2.06766 0.00006 0.00060 0.00042 0.00102 2.06867 R35 2.93433 0.00012 0.00223 0.00323 0.00559 2.93992 R36 2.06895 0.00008 0.00080 -0.00050 0.00030 2.06925 R37 2.91012 0.00011 -0.00127 -0.00265 -0.00409 2.90602 R38 2.07476 0.00013 0.00083 0.00013 0.00096 2.07572 R39 2.92190 -0.00003 0.00250 0.00125 0.00368 2.92557 R40 2.06314 0.00017 0.00044 0.00032 0.00076 2.06390 R41 2.06393 0.00073 0.00125 -0.00105 0.00020 2.06413 R42 2.74272 0.00247 -0.00025 0.00348 0.00324 2.74596 R43 2.55087 -0.00030 -0.00060 -0.00088 -0.00148 2.54939 R44 2.04634 0.00109 -0.00170 0.00192 0.00023 2.04657 R45 2.04103 0.00112 -0.00131 0.00195 0.00064 2.04166 A1 1.75461 0.00001 -0.00144 -0.00275 -0.00420 1.75042 A2 1.78494 -0.00097 0.00430 -0.00504 -0.00073 1.78421 A3 2.02708 0.00051 0.00041 0.00372 0.00413 2.03122 A4 1.83240 -0.00042 0.00328 -0.00580 -0.00252 1.82988 A5 1.95877 -0.00021 0.00164 0.00124 0.00289 1.96166 A6 2.06876 0.00086 -0.00707 0.00627 -0.00079 2.06797 A7 1.75643 -0.00049 0.00092 -0.00581 -0.00489 1.75155 A8 1.82617 0.00006 0.00016 0.00070 0.00087 1.82704 A9 1.95373 0.00019 0.00180 0.00330 0.00509 1.95883 A10 1.77564 0.00000 0.00242 0.00133 0.00375 1.77938 A11 2.07601 -0.00013 -0.00281 -0.00093 -0.00373 2.07228 A12 2.03858 0.00028 -0.00190 0.00062 -0.00128 2.03730 A13 1.77296 -0.00049 0.00298 -0.00206 0.00090 1.77386 A14 1.78422 -0.00045 0.00278 -0.00195 0.00082 1.78504 A15 1.98665 0.00034 -0.00006 -0.00021 -0.00026 1.98639 A16 1.78595 0.00033 -0.00004 0.00435 0.00428 1.79023 A17 2.03797 -0.00003 -0.00120 -0.00022 -0.00142 2.03655 A18 2.05584 0.00017 -0.00323 -0.00010 -0.00332 2.05252 A19 2.24783 0.00326 0.00313 0.00033 0.00346 2.25129 A20 2.19209 0.00278 0.00605 -0.00541 0.00064 2.19273 A21 2.06383 0.00081 0.00875 -0.00304 0.00571 2.06954 A22 1.96203 -0.00014 0.00039 -0.00232 -0.00192 1.96011 A23 1.95584 0.00017 0.00500 -0.00076 0.00424 1.96008 A24 1.94235 0.00019 0.00485 -0.00047 0.00438 1.94673 A25 1.94718 -0.00009 0.00502 -0.00278 0.00224 1.94942 A26 1.89357 0.00023 -0.00037 0.00359 0.00322 1.89679 A27 1.88604 0.00048 0.00233 0.00299 0.00532 1.89137 A28 1.93026 -0.00007 -0.00187 -0.00011 -0.00128 1.92898 A29 2.10552 -0.00458 -0.01074 -0.00029 -0.01097 2.09455 A30 2.06375 0.00338 0.00881 -0.00002 0.00882 2.07257 A31 2.09974 0.00120 0.00185 0.00011 0.00190 2.10164 A32 2.24819 -0.00006 -0.00168 0.00104 -0.00068 2.24751 A33 2.00830 -0.00011 0.00022 -0.00078 -0.00056 2.00774 A34 2.02669 0.00017 0.00144 -0.00026 0.00118 2.02787 A35 1.90295 -0.00010 0.00203 0.00068 0.00270 1.90565 A36 1.89979 0.00011 0.00119 0.00151 0.00270 1.90249 A37 1.90295 0.00012 0.00134 -0.00016 0.00119 1.90414 A38 1.90650 0.00003 -0.00014 -0.00138 -0.00153 1.90497 A39 1.92389 -0.00008 -0.00204 -0.00050 -0.00255 1.92134 A40 1.92742 -0.00007 -0.00228 -0.00010 -0.00239 1.92504 A41 1.90835 0.00017 0.00010 0.00199 0.00184 1.91020 A42 1.88326 0.00065 -0.00017 -0.00296 -0.00267 1.88059 A43 1.91582 0.00006 -0.00095 0.00279 0.00173 1.91755 A44 2.06394 -0.00238 -0.01032 -0.00017 -0.01066 2.05328 A45 1.82712 0.00132 0.01106 -0.00321 0.00794 1.83507 A46 1.86138 0.00029 0.00086 0.00195 0.00275 1.86413 A47 1.91440 -0.00022 0.00304 0.00298 0.00594 1.92034 A48 1.84745 -0.00041 -0.00294 -0.00402 -0.00687 1.84058 A49 1.92506 0.00047 0.00219 -0.00093 0.00128 1.92633 A50 1.95710 0.00031 0.00112 -0.00056 0.00050 1.95760 A51 1.91534 -0.00023 -0.00086 0.00025 -0.00063 1.91472 A52 1.90357 0.00009 -0.00251 0.00214 -0.00038 1.90319 A53 1.88747 0.00042 0.00369 -0.00165 0.00198 1.88946 A54 1.90428 0.00044 0.00692 0.00019 0.00702 1.91130 A55 1.94922 -0.00009 -0.00044 0.00274 0.00238 1.95160 A56 1.80316 -0.00082 -0.00495 -0.00165 -0.00629 1.79687 A57 1.96500 0.00001 -0.00132 -0.00160 -0.00306 1.96194 A58 1.94806 0.00002 -0.00371 0.00158 -0.00228 1.94579 A59 1.94887 -0.00006 -0.00271 -0.00500 -0.00771 1.94115 A60 1.97914 -0.00015 0.00491 0.00803 0.01290 1.99204 A61 1.94810 0.00031 0.00120 0.00560 0.00678 1.95487 A62 1.79031 0.00035 -0.00077 -0.00298 -0.00365 1.78666 A63 1.91104 -0.00027 -0.00076 -0.00200 -0.00274 1.90830 A64 1.87874 -0.00020 -0.00222 -0.00458 -0.00683 1.87191 A65 2.15139 -0.00125 -0.00092 0.00086 -0.00010 2.15129 A66 2.13376 0.00202 0.00104 0.00039 0.00138 2.13515 A67 1.99797 -0.00078 -0.00048 -0.00126 -0.00187 1.99611 A68 2.10081 0.00022 0.00039 0.00097 0.00135 2.10216 A69 2.21925 -0.00018 -0.00281 -0.00010 -0.00291 2.21634 A70 1.96311 -0.00004 0.00242 -0.00084 0.00157 1.96468 A71 2.16210 -0.00053 -0.00304 0.00061 -0.00248 2.15962 A72 2.00003 -0.00011 -0.00035 -0.00277 -0.00311 1.99692 A73 2.12103 0.00064 0.00338 0.00215 0.00556 2.12658 A74 2.09351 0.00020 0.00027 0.00015 0.00039 2.09390 A75 2.07084 -0.00037 -0.00088 -0.00187 -0.00275 2.06809 A76 2.11883 0.00017 0.00063 0.00172 0.00236 2.12119 D1 2.97589 0.00092 0.01718 0.04418 0.06136 3.03725 D2 1.09027 0.00161 0.01297 0.05244 0.06542 1.15570 D3 -1.18976 0.00093 0.01842 0.04573 0.06415 -1.12562 D4 -1.69083 0.00098 0.00172 -0.06285 -0.06113 -1.75196 D5 0.15704 -0.00017 0.00674 -0.07070 -0.06396 0.09308 D6 2.42701 0.00048 0.00131 -0.06620 -0.06489 2.36212 D7 2.95110 -0.00054 0.00004 -0.01036 -0.01031 2.94080 D8 1.12569 -0.00011 -0.00078 -0.00402 -0.00481 1.12088 D9 -1.07782 -0.00009 -0.00071 -0.00524 -0.00595 -1.08377 D10 -1.51984 -0.00049 -0.00912 -0.06862 -0.07775 -1.59759 D11 0.31702 -0.00063 -0.00619 -0.06889 -0.07510 0.24192 D12 2.54082 -0.00012 -0.00732 -0.06552 -0.07282 2.46800 D13 -3.13325 0.00066 0.01571 0.05919 0.07489 -3.05836 D14 1.27284 0.00073 0.01464 0.05972 0.07437 1.34721 D15 -0.99400 0.00044 0.01711 0.05837 0.07549 -0.91851 D16 1.34317 0.00038 0.00477 0.03286 0.03762 1.38080 D17 -3.11749 -0.00013 0.00659 0.02726 0.03384 -3.08365 D18 -0.82750 -0.00009 0.00355 0.02760 0.03115 -0.79634 D19 3.03695 0.00237 0.03288 0.06595 0.09885 3.13580 D20 1.19544 0.00228 0.03140 0.06245 0.09383 1.28928 D21 -1.04057 0.00219 0.03345 0.06412 0.09757 -0.94299 D22 1.52952 0.00011 0.00237 0.03083 0.03319 1.56271 D23 -2.91352 -0.00042 0.00611 0.02937 0.03550 -2.87802 D24 -0.64202 0.00006 0.00092 0.03277 0.03369 -0.60833 D25 -2.67170 0.00025 0.00968 0.04770 0.05741 -2.61430 D26 1.78008 0.00081 0.00579 0.04921 0.05500 1.83508 D27 -0.48038 0.00044 0.00979 0.04581 0.05559 -0.42478 D28 3.00443 0.00011 0.00665 -0.00666 -0.00001 3.00443 D29 0.92615 0.00007 0.00495 -0.00626 -0.00132 0.92482 D30 -1.17750 0.00002 0.00619 -0.00696 -0.00076 -1.17826 D31 1.89218 0.00065 0.01454 0.08723 0.10162 1.99380 D32 -2.44122 0.00012 0.01403 0.08456 0.09873 -2.34249 D33 -0.27933 0.00040 0.01391 0.08858 0.10250 -0.17683 D34 -2.07854 -0.00014 -0.01549 -0.12164 -0.13715 -2.21568 D35 2.19253 -0.00045 -0.01602 -0.11971 -0.13562 2.05691 D36 0.06703 -0.00032 -0.01752 -0.12381 -0.14142 -0.07439 D37 -2.38184 0.00196 0.01032 -0.01093 -0.00059 -2.38243 D38 -0.11573 -0.00049 -0.00285 -0.01188 -0.01480 -0.13053 D39 1.90627 0.00025 -0.00245 -0.00972 -0.01209 1.89417 D40 2.53903 0.00055 0.01132 0.01855 0.02988 2.56891 D41 0.42423 0.00055 0.01013 0.01996 0.03010 0.45433 D42 -1.63255 0.00043 0.01362 0.02019 0.03379 -1.59876 D43 1.31457 -0.00078 -0.01317 -0.02274 -0.03575 1.27883 D44 -0.84879 0.00005 -0.00497 -0.02028 -0.02541 -0.87420 D45 -2.91695 0.00008 -0.00832 -0.02025 -0.02856 -2.94551 D46 -1.64749 -0.00090 -0.01306 -0.02150 -0.03440 -1.68189 D47 2.47234 -0.00008 -0.00486 -0.01903 -0.02407 2.44827 D48 0.40417 -0.00004 -0.00821 -0.01901 -0.02721 0.37696 D49 0.13322 -0.00019 0.00737 -0.00192 0.00538 0.13860 D50 -3.01968 -0.00059 -0.01784 -0.00324 -0.02118 -3.04086 D51 3.09158 0.00014 0.00787 -0.00320 0.00468 3.09627 D52 -0.06132 -0.00025 -0.01734 -0.00452 -0.02188 -0.08319 D53 3.02441 -0.00026 0.00673 0.00300 0.00963 3.03403 D54 -0.12530 -0.00026 0.00585 0.00064 0.00642 -0.11889 D55 0.06173 0.00023 0.00807 0.00428 0.01235 0.07408 D56 -3.08798 0.00023 0.00719 0.00192 0.00914 -3.07884 D57 -3.12586 -0.00020 -0.00871 0.00388 -0.00487 -3.13073 D58 0.02691 0.00021 0.01627 0.00517 0.02142 0.04834 D59 0.01504 -0.00038 -0.01258 -0.00369 -0.01628 -0.00124 D60 -3.11537 0.00004 0.01241 -0.00239 0.01002 -3.10536 D61 -3.13677 -0.00002 -0.00596 0.00115 -0.00480 -3.14158 D62 0.01096 -0.00017 -0.00456 -0.00459 -0.00914 0.00182 D63 0.00552 0.00016 -0.00205 0.00878 0.00671 0.01224 D64 -3.12994 0.00000 -0.00065 0.00304 0.00238 -3.12756 D65 1.24205 0.00027 -0.00217 0.00836 0.00618 1.24823 D66 -2.99380 -0.00019 -0.00318 0.00494 0.00178 -2.99202 D67 -0.87541 -0.00003 -0.00627 0.00746 0.00119 -0.87422 D68 -2.96703 0.00035 0.00038 0.00977 0.01014 -2.95689 D69 -0.91970 -0.00011 -0.00063 0.00635 0.00574 -0.91396 D70 1.19870 0.00006 -0.00372 0.00887 0.00515 1.20385 D71 -0.84627 0.00023 -0.00384 0.00844 0.00460 -0.84168 D72 1.20106 -0.00023 -0.00485 0.00502 0.00019 1.20125 D73 -2.96373 -0.00006 -0.00794 0.00754 -0.00040 -2.96413 D74 1.78192 0.00046 0.00203 -0.00185 0.00023 1.78215 D75 -0.23506 0.00017 -0.00503 -0.00059 -0.00555 -0.24060 D76 -2.33922 0.00065 0.00325 -0.00062 0.00263 -2.33659 D77 -2.32551 -0.00056 -0.00578 -0.00186 -0.00760 -2.33312 D78 1.94069 -0.00085 -0.01284 -0.00059 -0.01338 1.92732 D79 -0.16347 -0.00037 -0.00455 -0.00062 -0.00521 -0.16868 D80 -0.27544 -0.00010 0.00278 -0.00462 -0.00186 -0.27730 D81 -2.29241 -0.00038 -0.00427 -0.00335 -0.00764 -2.30005 D82 1.88661 0.00010 0.00401 -0.00339 0.00053 1.88714 D83 -2.67375 -0.00059 -0.01747 -0.02407 -0.04156 -2.71531 D84 -0.54861 -0.00058 -0.01342 -0.01886 -0.03234 -0.58095 D85 1.44290 -0.00074 -0.01656 -0.02632 -0.04292 1.39998 D86 1.52248 -0.00023 -0.01990 -0.02485 -0.04474 1.47774 D87 -2.63557 -0.00023 -0.01585 -0.01964 -0.03552 -2.67109 D88 -0.64406 -0.00039 -0.01899 -0.02710 -0.04610 -0.69016 D89 -0.60267 -0.00021 -0.01773 -0.02628 -0.04401 -0.64667 D90 1.52247 -0.00021 -0.01368 -0.02107 -0.03478 1.48768 D91 -2.76920 -0.00037 -0.01682 -0.02853 -0.04537 -2.81457 D92 0.56292 -0.00001 0.00480 0.01076 0.01556 0.57848 D93 -1.54145 -0.00009 0.00601 0.01454 0.02057 -1.52088 D94 2.72671 0.00014 0.00801 0.01999 0.02797 2.75468 D95 2.56787 0.00025 0.00950 0.00815 0.01766 2.58553 D96 0.46350 0.00017 0.01072 0.01193 0.02267 0.48617 D97 -1.55153 0.00040 0.01272 0.01738 0.03007 -1.52146 D98 -1.59965 -0.00023 0.00298 0.00605 0.00908 -1.59058 D99 2.57916 -0.00030 0.00419 0.00984 0.01409 2.59325 D100 0.56413 -0.00008 0.00619 0.01528 0.02149 0.58562 D101 3.13293 -0.00007 -0.00499 -0.00280 -0.00777 3.12515 D102 -0.01155 -0.00014 -0.00071 -0.00485 -0.00557 -0.01712 D103 -0.01531 0.00010 -0.00651 0.00342 -0.00307 -0.01838 D104 3.12340 0.00003 -0.00223 0.00137 -0.00087 3.12253 D105 -0.01985 -0.00012 0.00482 -0.00367 0.00113 -0.01872 D106 3.12471 -0.00005 0.00042 -0.00155 -0.00113 3.12357 D107 3.13041 -0.00011 0.00577 -0.00113 0.00461 3.13502 D108 -0.00823 -0.00004 0.00137 0.00099 0.00235 -0.00588 Item Value Threshold Converged? Maximum Force 0.004575 0.002500 NO RMS Force 0.000913 0.001667 YES Maximum Displacement 0.441011 0.010000 NO RMS Displacement 0.116595 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.928226 0.000000 3 P 2.896745 5.157066 0.000000 4 O 1.608160 1.636224 3.634816 0.000000 5 O 1.630879 4.102511 1.625531 2.486577 0.000000 6 O 3.565565 1.588123 5.205563 2.476616 4.603822 7 O 1.600618 3.364552 2.999476 2.497701 2.561110 8 O 3.090366 1.611265 5.779887 2.570947 4.631162 9 O 4.093729 6.288554 1.598661 4.692505 2.499248 10 O 3.395855 4.740548 1.594342 3.450548 2.507246 11 O 8.527119 6.915940 8.947969 7.660401 9.167866 12 O 7.900807 5.557623 8.915273 6.671224 8.696140 13 O 5.765250 4.457238 6.761282 5.176626 6.715342 14 O 1.469902 3.569049 3.999167 2.616755 2.578179 15 O 4.043242 1.471187 6.126212 2.581322 4.981720 16 O 3.398409 5.869480 1.479424 4.488791 2.602479 17 O 8.075256 6.266267 9.662346 7.471430 9.344902 18 O 9.836344 9.219048 11.155131 9.962994 11.083681 19 N 7.654132 6.537167 8.645252 7.313634 8.695229 20 N 8.682043 7.530527 10.145801 8.483605 9.965160 21 C 4.957651 2.612374 6.598841 3.863521 6.052582 22 C 7.132398 5.846244 7.922593 6.582402 8.025786 23 C 5.797449 3.904252 6.899169 4.836633 6.698775 24 C 8.026634 6.271472 8.868844 7.203675 8.895041 25 C 7.273202 5.121846 8.424269 6.243363 8.212935 26 C 8.021494 6.620255 9.413279 7.626453 9.243015 27 C 9.030507 8.303936 10.267486 9.052946 10.234952 28 C 7.928786 7.298743 8.657951 7.844525 8.880314 29 C 8.596282 8.126593 9.454197 8.675133 9.629015 30 H 2.166628 4.319473 2.942665 3.376156 2.786552 31 H 3.296360 2.174388 6.139276 2.917195 4.811953 32 H 4.078538 5.312268 2.150410 4.177440 3.330020 33 H 4.485091 6.940740 2.153335 5.317915 2.921945 34 H 9.468727 7.854432 9.845359 8.622638 10.109536 35 H 8.388132 5.842452 9.615848 7.105081 9.269608 36 H 9.148830 7.846532 10.822471 8.915240 10.517546 37 H 5.497807 2.803675 7.155487 4.181026 6.513523 38 H 5.179112 2.915738 7.122874 4.286288 6.475291 39 H 7.388644 6.421172 7.775300 6.933873 8.100012 40 H 5.774956 4.074884 6.471406 4.743078 6.426211 41 H 8.914028 7.074163 9.884102 8.112170 9.867250 42 H 7.479447 5.183750 8.951288 6.483882 8.586212 43 H 7.813707 7.408972 8.180406 7.768666 8.587993 44 H 9.024440 8.858280 9.671999 9.256848 9.967608 6 7 8 9 10 6 O 0.000000 7 O 3.299250 0.000000 8 O 2.485577 3.337673 0.000000 9 O 6.496701 4.535191 7.042721 0.000000 10 O 4.462376 3.288733 5.696371 2.491442 0.000000 11 O 5.389859 7.587884 7.539247 10.166595 7.676226 12 O 4.371574 7.409250 6.327290 10.055009 7.671050 13 O 2.942436 4.710752 4.690174 8.210198 5.875360 14 O 4.543597 2.639480 3.191525 4.975625 4.779186 15 O 2.633041 4.756361 2.625427 7.018846 5.612139 16 O 5.753569 2.944929 6.173324 2.620826 2.629872 17 O 5.158495 7.146045 5.943432 11.157993 8.931407 18 O 8.240048 8.526738 8.376762 12.748607 10.884963 19 N 5.155224 6.394764 6.361929 10.162236 7.905862 20 N 6.461644 7.499434 6.889307 11.722974 9.650823 21 C 1.449304 4.566672 3.170702 7.897056 5.746793 22 C 4.326779 5.979827 6.029462 9.357110 6.976405 23 C 2.412916 5.087315 4.497386 8.217829 5.849350 24 C 4.791357 7.074763 6.648086 10.207740 7.756062 25 C 3.787848 6.583959 5.612608 9.714914 7.320612 26 C 5.423832 6.898515 6.224844 10.952430 8.755177 27 C 7.217394 7.703015 7.610664 11.854819 9.883753 28 C 5.943049 6.504372 7.034638 10.187654 8.049180 29 C 6.903208 7.148145 7.624898 11.013168 9.019739 30 H 4.234903 0.974057 4.142389 4.462125 3.565135 31 H 3.367562 3.871554 0.971435 7.285943 6.224888 32 H 4.765562 3.611038 6.211232 3.045203 0.969396 33 H 7.226214 4.940724 7.540284 0.970513 3.353840 34 H 6.334182 8.487376 8.428255 11.057877 8.569984 35 H 4.833189 7.992520 6.524964 10.749557 8.420895 36 H 6.911819 8.071088 7.090747 12.399006 10.366237 37 H 2.081662 5.365565 3.598938 8.322117 6.228846 38 H 2.082566 4.723685 2.884861 8.499151 6.455521 39 H 4.856781 6.141490 6.713753 9.164584 6.776369 40 H 2.585396 5.130296 4.980855 7.677348 5.244511 41 H 5.663253 7.944170 7.302243 11.252953 8.815540 42 H 4.031919 6.832648 5.413437 10.292434 7.976337 43 H 5.988203 6.336294 7.315439 9.659115 7.515650 44 H 7.656114 7.509451 8.337354 11.207606 9.330112 11 12 13 14 15 11 O 0.000000 12 O 2.707298 0.000000 13 O 3.213077 3.587946 0.000000 14 O 9.690317 8.905937 6.768991 0.000000 15 O 7.439639 5.612382 5.428153 4.505450 0.000000 16 O 9.159860 9.450494 6.818058 4.307974 7.041651 17 O 4.303856 4.241279 3.177912 8.685423 6.933743 18 O 7.552415 8.545364 6.062610 10.184321 10.311428 19 N 3.625746 4.809477 2.357291 8.478523 7.522395 20 N 5.665944 6.326796 4.228830 9.170562 8.475835 21 C 4.527413 3.196000 2.412307 5.805446 3.197274 22 C 2.413435 3.662406 1.416668 8.134537 6.734729 23 C 3.062975 2.436887 1.433081 6.830814 4.550707 24 C 1.420975 2.487266 2.402307 9.045863 6.856951 25 C 2.425959 1.414028 2.365014 8.228207 5.503780 26 C 4.399069 4.965327 3.050302 8.661453 7.493504 27 C 6.365203 7.415224 4.892050 9.510949 9.391892 28 C 4.510496 6.061029 3.227891 8.741989 8.433273 29 C 5.775372 7.219883 4.385001 9.244251 9.304027 30 H 8.182723 8.227808 5.310025 2.920234 5.703241 31 H 8.474755 7.129668 5.655486 2.989317 2.803717 32 H 7.290429 7.618289 5.674225 5.477921 6.261921 33 H 10.988906 10.922310 8.911936 5.143984 7.708545 34 H 0.966527 3.323656 4.030476 10.620956 8.354823 35 H 3.488507 0.966749 4.256350 9.287665 5.725002 36 H 6.340241 6.697504 4.935389 9.517788 8.696684 37 H 4.828141 2.892382 3.345827 6.296502 2.841332 38 H 4.994212 3.757282 2.584192 5.807506 3.580644 39 H 2.360038 4.249974 2.064057 8.495006 7.365958 40 H 2.973729 2.535662 2.087139 6.962345 4.642961 41 H 2.089405 3.021984 3.241542 9.849816 7.612810 42 H 3.313111 2.085680 2.773290 8.270594 5.522983 43 H 4.351539 6.195478 3.301440 8.751918 8.578315 44 H 6.548258 8.168899 5.208948 9.660074 10.104238 16 17 18 19 20 16 O 0.000000 17 O 9.630717 0.000000 18 O 10.507656 4.563349 0.000000 19 N 8.392996 2.309334 4.061521 0.000000 20 N 9.777955 2.280049 2.284977 2.335094 0.000000 21 C 7.071915 4.002492 7.662690 4.428087 5.653056 22 C 7.871563 2.821754 5.526825 1.470608 3.700441 23 C 7.252428 3.579285 7.236155 3.496596 5.202391 24 C 9.016577 2.892986 6.467886 2.589608 4.424580 25 C 8.770998 2.993211 7.184723 3.468156 4.984517 26 C 9.207565 1.222820 3.589272 1.399989 1.378468 27 C 9.705119 3.613588 1.218769 2.845990 1.411501 28 C 8.182053 3.548362 3.573524 1.384368 2.672264 29 C 8.831527 4.067615 2.393297 2.410600 2.382882 30 H 2.432995 7.706414 8.584269 6.767855 7.800652 31 H 6.572047 6.724756 9.036151 7.265674 7.630140 32 H 2.708843 8.808387 10.581402 7.565877 9.419356 33 H 2.732199 11.805195 13.135091 10.775039 12.240985 34 H 10.008483 4.627901 7.656005 3.966786 5.859339 35 H 10.182761 4.306560 8.788840 5.300202 6.520850 36 H 10.492642 2.463935 2.480253 3.239747 1.013107 37 H 7.798004 4.549408 8.538156 5.276546 6.436015 38 H 7.449265 3.386997 6.933232 4.146753 4.946714 39 H 7.651282 3.847486 5.915136 2.050112 4.382582 40 H 6.944161 4.598824 8.103996 4.219900 6.145741 41 H 9.976884 2.559337 6.112067 2.677561 4.063553 42 H 9.255118 2.279822 6.749163 3.475426 4.479144 43 H 7.674371 4.384252 4.504090 2.080576 3.752523 44 H 8.905588 5.147855 2.701916 3.389943 3.372908 21 22 23 24 25 21 C 0.000000 22 C 3.595713 0.000000 23 C 1.510803 2.341824 0.000000 24 C 3.737207 1.555739 2.404465 0.000000 25 C 2.529864 2.428338 1.537802 1.548148 0.000000 26 C 4.497508 2.486371 3.904363 3.097145 3.614611 27 C 6.612987 4.310440 6.082016 5.293390 6.048071 28 C 5.475852 2.457148 4.561018 3.757025 4.752274 29 C 6.459204 3.724014 5.721079 4.934106 5.871186 30 H 5.447908 6.476572 5.858339 7.690513 7.340118 31 H 4.038653 6.982834 5.423176 7.569301 6.480937 32 H 5.929444 6.635279 5.790968 7.469689 7.222855 33 H 8.646503 10.057785 9.004558 10.985421 10.519793 34 H 5.415302 3.008464 3.975061 1.957807 3.143675 35 H 3.546500 4.327690 3.107232 3.095076 1.948228 36 H 6.024371 4.501662 5.748691 5.029357 5.414277 37 H 1.095071 4.367878 2.137046 4.151243 2.702239 38 H 1.094695 3.672191 2.148674 3.942981 2.848316 39 H 4.352810 1.094999 2.998311 2.145808 3.226191 40 H 2.146663 2.871021 1.098423 2.840307 2.161879 41 H 4.491065 2.215565 3.328949 1.092171 2.197315 42 H 2.625621 2.857084 2.161104 2.143110 1.092293 43 H 5.685866 2.560894 4.638097 3.915575 4.988247 44 H 7.346668 4.579790 6.595017 5.844733 6.839350 26 27 28 29 30 26 C 0.000000 27 C 2.515840 0.000000 28 C 2.416367 2.426972 0.000000 29 C 2.844981 1.453099 1.349080 0.000000 30 H 7.327763 7.834076 6.683163 7.212515 0.000000 31 H 7.045236 8.348308 7.923648 8.440752 4.595496 32 H 8.535117 9.564521 7.602301 8.592560 3.773094 33 H 11.550229 12.299967 10.720401 11.463442 4.706721 34 H 4.687614 6.513375 4.766739 5.948693 9.048220 35 H 5.213123 7.718151 6.622935 7.692262 8.840717 36 H 2.026949 2.069038 3.685304 3.302254 8.403688 37 H 5.243146 7.500123 6.417552 7.418354 6.294348 38 H 3.927472 5.967143 5.208922 6.017385 5.544465 39 H 3.337146 4.708199 2.464371 3.811355 6.542082 40 H 4.843999 6.921576 5.137468 6.386786 5.900136 41 H 2.848569 5.012138 3.866457 4.860429 8.537093 42 H 3.187652 5.696637 4.843068 5.783352 7.591271 43 H 3.355924 3.427899 1.082998 2.129470 6.460128 44 H 3.925247 2.185553 2.124133 1.080402 7.438936 31 32 33 34 35 31 H 0.000000 32 H 6.830356 0.000000 33 H 7.711869 3.826858 0.000000 34 H 9.360776 8.138684 11.874853 0.000000 35 H 7.254101 8.435003 11.610262 3.962988 0.000000 36 H 7.749810 10.200075 12.908868 6.510289 6.751570 37 H 4.317890 6.492226 9.112074 5.682719 3.049463 38 H 3.721485 6.642801 9.176589 5.804456 3.941815 39 H 7.681559 6.296654 9.861196 2.872099 5.030137 40 H 5.889495 5.141888 8.519668 3.937270 3.372131 41 H 8.190715 8.528304 12.013788 2.145442 3.360600 42 H 6.220525 7.946507 11.058160 3.881509 2.131278 43 H 8.233176 6.968079 10.197894 4.628781 6.878433 44 H 9.134511 8.839472 11.594855 6.687527 8.689494 36 37 38 39 40 36 H 0.000000 37 H 6.713746 0.000000 38 H 5.202426 1.796995 0.000000 39 H 5.278721 5.127042 4.579312 0.000000 40 H 6.758515 2.528051 3.051862 3.175833 0.000000 41 H 4.557019 4.843290 4.498146 2.831090 3.885544 42 H 4.732199 2.763731 2.534975 3.843761 3.043911 43 H 4.765064 6.636518 5.609444 2.106576 4.993955 44 H 4.215033 8.341305 6.943387 4.471699 7.174331 41 42 43 44 41 H 0.000000 42 H 2.348739 0.000000 43 H 4.220571 5.298882 0.000000 44 H 5.811072 6.817911 2.485562 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.556421 0.501792 -1.110574 2 15 0 1.715672 -1.742242 -1.498466 3 15 0 4.698659 1.269875 1.438244 4 8 0 3.022911 -0.994288 -0.858998 5 8 0 4.771362 0.564377 -0.024403 6 8 0 0.622591 -1.395728 -0.399722 7 8 0 2.388562 1.390182 -0.471163 8 8 0 1.265674 -0.799975 -2.725580 9 8 0 6.166775 0.988788 2.005113 10 8 0 3.804252 0.242079 2.266253 11 8 0 -3.552889 -1.828219 2.980944 12 8 0 -2.682174 -3.727460 1.259257 13 8 0 -1.846697 -0.276422 0.743825 14 8 0 4.007789 0.813556 -2.474276 15 8 0 1.980522 -3.155096 -1.811654 16 8 0 4.260812 2.682476 1.398935 17 8 0 -4.437438 -0.640763 -1.060182 18 8 0 -5.730831 3.689365 -1.693648 19 7 0 -3.896246 0.878300 0.592870 20 7 0 -5.061147 1.536781 -1.320783 21 6 0 -0.700283 -1.972830 -0.531776 22 6 0 -3.105809 -0.091208 1.366143 23 6 0 -1.501790 -1.667011 0.711843 24 6 0 -3.725752 -1.497110 1.609938 25 6 0 -2.841103 -2.422214 0.739112 26 6 0 -4.451112 0.506620 -0.637555 27 6 0 -5.148390 2.901031 -0.969293 28 6 0 -3.897026 2.204465 0.990063 29 6 0 -4.485734 3.195984 0.289828 30 1 0 2.642520 2.326369 -0.382577 31 1 0 1.816623 -0.933705 -3.514413 32 1 0 3.289002 0.689361 2.954863 33 1 0 6.783354 1.698834 1.765194 34 1 0 -4.422499 -1.874338 3.400260 35 1 0 -3.058055 -4.355092 0.627279 36 1 0 -5.494903 1.272274 -2.197298 37 1 0 -0.606504 -3.058427 -0.640707 38 1 0 -1.192003 -1.544062 -1.410824 39 1 0 -2.970391 0.370043 2.349978 40 1 0 -0.919753 -1.937192 1.603341 41 1 0 -4.774511 -1.547549 1.309275 42 1 0 -3.271738 -2.431263 -0.264668 43 1 0 -3.389713 2.390987 1.928535 44 1 0 -4.478745 4.217465 0.641676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1873059 0.0657207 0.0611625 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3724.4225786718 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.14530986 A.U. after 12 cycles Convg = 0.7333D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003320719 RMS 0.000763491 Step number 13 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 4.73D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00215 0.00235 0.00507 0.00609 0.01290 Eigenvalues --- 0.01376 0.02058 0.02134 0.02478 0.02525 Eigenvalues --- 0.02598 0.02667 0.02671 0.02751 0.02787 Eigenvalues --- 0.02844 0.03168 0.03493 0.03755 0.04272 Eigenvalues --- 0.04521 0.05180 0.05185 0.05310 0.05321 Eigenvalues --- 0.05373 0.05394 0.05456 0.05482 0.05505 Eigenvalues --- 0.05535 0.05736 0.05799 0.05840 0.06066 Eigenvalues --- 0.06360 0.06792 0.07723 0.08756 0.10040 Eigenvalues --- 0.11634 0.13198 0.13575 0.13718 0.13858 Eigenvalues --- 0.13994 0.14685 0.14713 0.14936 0.15667 Eigenvalues --- 0.15805 0.15984 0.16000 0.16002 0.16004 Eigenvalues --- 0.16006 0.16010 0.16075 0.16144 0.16381 Eigenvalues --- 0.16436 0.17562 0.18613 0.19682 0.20776 Eigenvalues --- 0.21345 0.21506 0.21744 0.21768 0.21900 Eigenvalues --- 0.22127 0.22147 0.22421 0.23541 0.23801 Eigenvalues --- 0.24505 0.24725 0.25011 0.25238 0.25279 Eigenvalues --- 0.25568 0.27226 0.27435 0.27976 0.33624 Eigenvalues --- 0.33883 0.33947 0.34300 0.34314 0.34800 Eigenvalues --- 0.37144 0.38225 0.39038 0.41411 0.42144 Eigenvalues --- 0.47017 0.48495 0.49113 0.50001 0.50992 Eigenvalues --- 0.51246 0.51403 0.54552 0.55874 0.58624 Eigenvalues --- 0.61036 0.62032 0.63514 0.72748 0.76953 Eigenvalues --- 0.77119 0.77170 0.79162 0.91945 0.92462 Eigenvalues --- 0.93514 0.94319 0.94836 0.95626 0.96929 Eigenvalues --- 0.97948 0.99081 0.99925 1.00112 1.00151 Eigenvalues --- 1.033901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.480 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.87440 -0.50065 -0.24456 -0.30157 0.29496 DIIS coeff's: 0.26889 -0.39147 Cosine: 0.611 > 0.560 Length: 1.695 GDIIS step was calculated using 7 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.20515932 RMS(Int)= 0.01593154 Iteration 2 RMS(Cart)= 0.02713397 RMS(Int)= 0.00078549 Iteration 3 RMS(Cart)= 0.00089003 RMS(Int)= 0.00023789 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00023789 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023789 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03898 0.00237 -0.00416 0.00195 -0.00220 3.03678 R2 3.08191 0.00313 -0.00385 0.00449 0.00064 3.08255 R3 3.02473 0.00199 -0.01089 0.00025 -0.01064 3.01409 R4 2.77771 0.00089 0.00026 0.00050 0.00076 2.77847 R5 3.09202 0.00203 -0.00791 0.00165 -0.00626 3.08576 R6 3.00112 0.00305 -0.00812 0.00184 -0.00628 2.99483 R7 3.04485 0.00112 -0.01656 -0.00219 -0.01875 3.02610 R8 2.78014 0.00125 -0.00006 0.00102 0.00096 2.78110 R9 3.07181 0.00152 -0.01347 -0.00128 -0.01475 3.05705 R10 3.02103 0.00255 -0.01565 -0.00173 -0.01738 3.00365 R11 3.01287 0.00332 -0.01053 0.00158 -0.00895 3.00392 R12 2.79571 0.00129 0.00272 0.00233 0.00505 2.80076 R13 2.73879 0.00090 -0.00869 0.00110 -0.00760 2.73119 R14 1.84070 0.00204 0.00148 0.00301 0.00449 1.84519 R15 1.83575 0.00179 -0.00051 0.00161 0.00110 1.83685 R16 1.83400 0.00174 -0.00085 0.00136 0.00050 1.83451 R17 1.83189 0.00202 -0.00116 0.00172 0.00056 1.83245 R18 2.68525 0.00028 -0.00499 -0.00135 -0.00635 2.67890 R19 1.82647 -0.00015 -0.00151 -0.00072 -0.00223 1.82424 R20 2.67213 -0.00066 -0.00314 -0.00135 -0.00449 2.66764 R21 1.82689 0.00019 -0.00032 0.00027 -0.00005 1.82684 R22 2.67711 -0.00004 -0.00100 -0.00125 -0.00231 2.67481 R23 2.70813 0.00010 -0.00096 -0.00004 -0.00115 2.70698 R24 2.31080 -0.00042 -0.00222 -0.00067 -0.00289 2.30791 R25 2.30314 0.00029 -0.00026 -0.00021 -0.00047 2.30267 R26 2.77905 0.00015 -0.00379 -0.00089 -0.00467 2.77437 R27 2.64560 0.00117 0.00222 0.00007 0.00231 2.64790 R28 2.61608 0.00064 0.00111 0.00121 0.00231 2.61839 R29 2.60493 0.00124 0.00319 0.00163 0.00485 2.60977 R30 2.66735 0.00131 -0.00451 0.00097 -0.00354 2.66381 R31 1.91449 0.00099 0.00071 0.00091 0.00162 1.91612 R32 2.85500 -0.00023 -0.00138 -0.00087 -0.00225 2.85276 R33 2.06938 -0.00004 -0.00042 -0.00047 -0.00090 2.06849 R34 2.06867 -0.00001 0.00129 -0.00009 0.00121 2.06988 R35 2.93992 -0.00011 0.00539 -0.00206 0.00343 2.94335 R36 2.06925 0.00005 0.00001 0.00028 0.00029 2.06953 R37 2.90602 -0.00016 -0.00391 -0.00348 -0.00743 2.89860 R38 2.07572 0.00008 0.00102 0.00022 0.00124 2.07696 R39 2.92557 -0.00010 0.00470 0.00364 0.00846 2.93403 R40 2.06390 0.00008 0.00025 0.00097 0.00122 2.06512 R41 2.06413 0.00000 0.00070 0.00021 0.00091 2.06504 R42 2.74596 0.00120 0.00310 0.00233 0.00541 2.75137 R43 2.54939 0.00009 -0.00152 -0.00038 -0.00193 2.54746 R44 2.04657 0.00105 0.00019 0.00108 0.00127 2.04784 R45 2.04166 0.00087 0.00056 0.00099 0.00156 2.04322 A1 1.75042 0.00053 -0.00713 -0.00012 -0.00725 1.74317 A2 1.78421 -0.00135 0.00173 -0.00512 -0.00340 1.78081 A3 2.03122 -0.00006 0.00415 -0.00107 0.00309 2.03431 A4 1.82988 0.00029 0.00002 0.00407 0.00409 1.83397 A5 1.96166 -0.00078 0.00401 -0.00311 0.00090 1.96256 A6 2.06797 0.00128 -0.00377 0.00498 0.00120 2.06917 A7 1.75155 -0.00053 -0.00461 -0.00647 -0.01107 1.74048 A8 1.82704 -0.00017 0.00018 -0.00069 -0.00051 1.82653 A9 1.95883 0.00019 0.00610 0.00419 0.01028 1.96910 A10 1.77938 -0.00015 0.00482 0.00082 0.00564 1.78502 A11 2.07228 0.00014 -0.00421 0.00012 -0.00407 2.06822 A12 2.03730 0.00035 -0.00237 0.00080 -0.00158 2.03571 A13 1.77386 -0.00053 0.00193 -0.00311 -0.00118 1.77268 A14 1.78504 0.00025 0.00056 0.00829 0.00884 1.79387 A15 1.98639 0.00008 -0.00104 0.00135 0.00031 1.98671 A16 1.79023 -0.00023 0.00415 -0.00291 0.00125 1.79148 A17 2.03655 0.00008 0.00006 -0.00196 -0.00190 2.03465 A18 2.05252 0.00025 -0.00453 -0.00110 -0.00564 2.04688 A19 2.25129 0.00210 0.00102 -0.00216 -0.00114 2.25015 A20 2.19273 0.00319 0.00061 0.00525 0.00586 2.19859 A21 2.06954 0.00051 0.00419 -0.00059 0.00360 2.07314 A22 1.96011 0.00062 -0.00429 0.00202 -0.00227 1.95784 A23 1.96008 0.00007 0.00353 -0.00160 0.00194 1.96202 A24 1.94673 0.00002 0.00384 -0.00197 0.00187 1.94860 A25 1.94942 -0.00015 0.00260 -0.00268 -0.00007 1.94935 A26 1.89679 0.00036 0.00416 0.00313 0.00729 1.90408 A27 1.89137 -0.00039 0.00482 -0.00060 0.00422 1.89559 A28 1.92898 -0.00018 0.00023 -0.00111 -0.00305 1.92593 A29 2.09455 0.00119 -0.00658 -0.00586 -0.01250 2.08205 A30 2.07257 -0.00103 0.00517 0.00540 0.01056 2.08313 A31 2.10164 -0.00014 0.00097 0.00118 0.00215 2.10379 A32 2.24751 0.00034 -0.00078 0.00070 -0.00014 2.24737 A33 2.00774 -0.00023 -0.00015 -0.00116 -0.00139 2.00635 A34 2.02787 -0.00012 0.00094 0.00039 0.00124 2.02912 A35 1.90565 -0.00031 0.00320 -0.00135 0.00185 1.90750 A36 1.90249 0.00022 0.00145 0.00402 0.00547 1.90796 A37 1.90414 0.00011 0.00126 -0.00029 0.00098 1.90512 A38 1.90497 -0.00002 -0.00262 0.00110 -0.00154 1.90343 A39 1.92134 0.00002 -0.00088 -0.00384 -0.00473 1.91661 A40 1.92504 -0.00001 -0.00230 0.00041 -0.00192 1.92312 A41 1.91020 -0.00035 0.00035 0.00139 0.00194 1.91214 A42 1.88059 -0.00001 0.00047 -0.00164 -0.00222 1.87837 A43 1.91755 0.00028 0.00164 0.00317 0.00503 1.92258 A44 2.05328 0.00087 -0.00757 -0.00640 -0.01352 2.03975 A45 1.83507 -0.00059 0.00539 0.00261 0.00784 1.84291 A46 1.86413 -0.00020 0.00038 0.00157 0.00211 1.86624 A47 1.92034 -0.00035 0.00448 -0.00043 0.00451 1.92486 A48 1.84058 0.00012 -0.00418 -0.00442 -0.00958 1.83100 A49 1.92633 -0.00003 0.00094 0.00133 0.00240 1.92873 A50 1.95760 0.00030 -0.00115 0.00186 0.00126 1.95886 A51 1.91472 -0.00000 -0.00048 -0.00033 -0.00103 1.91369 A52 1.90319 -0.00003 0.00029 0.00192 0.00226 1.90545 A53 1.88946 -0.00033 0.00153 -0.00772 -0.00598 1.88347 A54 1.91130 0.00007 0.00843 0.00708 0.01566 1.92696 A55 1.95160 0.00007 0.00250 -0.00144 0.00081 1.95241 A56 1.79687 0.00016 -0.00679 0.00192 -0.00568 1.79118 A57 1.96194 -0.00012 -0.00384 -0.00196 -0.00557 1.95636 A58 1.94579 0.00015 -0.00199 0.00237 0.00052 1.94631 A59 1.94115 0.00010 -0.01022 -0.00812 -0.01786 1.92329 A60 1.99204 -0.00013 0.01276 0.00754 0.02059 2.01263 A61 1.95487 0.00004 0.00422 0.00287 0.00657 1.96144 A62 1.78666 -0.00015 -0.00117 -0.00121 -0.00325 1.78340 A63 1.90830 -0.00011 -0.00261 -0.00396 -0.00658 1.90172 A64 1.87191 0.00023 -0.00339 0.00243 -0.00097 1.87093 A65 2.15129 0.00033 0.00138 -0.00138 -0.00035 2.15094 A66 2.13515 0.00003 -0.00000 0.00235 0.00200 2.13714 A67 1.99611 -0.00033 -0.00117 -0.00105 -0.00249 1.99361 A68 2.10216 0.00024 0.00149 0.00025 0.00174 2.10391 A69 2.21634 0.00024 -0.00293 0.00037 -0.00255 2.21379 A70 1.96468 -0.00049 0.00144 -0.00061 0.00081 1.96549 A71 2.15962 0.00053 -0.00183 -0.00024 -0.00211 2.15751 A72 1.99692 -0.00022 -0.00349 0.00045 -0.00302 1.99390 A73 2.12658 -0.00030 0.00529 -0.00018 0.00512 2.13171 A74 2.09390 0.00011 0.00043 0.00019 0.00057 2.09447 A75 2.06809 -0.00015 -0.00271 -0.00104 -0.00373 2.06437 A76 2.12119 0.00003 0.00228 0.00085 0.00316 2.12434 D1 3.03725 0.00135 0.06773 0.06433 0.13206 -3.11388 D2 1.15570 0.00124 0.06928 0.06140 0.13067 1.28637 D3 -1.12562 0.00072 0.06987 0.05987 0.12974 -0.99588 D4 -1.75196 0.00019 -0.06959 -0.08441 -0.15401 -1.90597 D5 0.09308 -0.00100 -0.07010 -0.08884 -0.15894 -0.06586 D6 2.36212 0.00033 -0.07215 -0.08150 -0.15364 2.20848 D7 2.94080 -0.00042 -0.00725 -0.01597 -0.02322 2.91758 D8 1.12088 -0.00062 -0.00015 -0.01534 -0.01550 1.10539 D9 -1.08377 -0.00075 -0.00286 -0.01831 -0.02117 -1.10494 D10 -1.59759 -0.00021 -0.09021 -0.07748 -0.16772 -1.76531 D11 0.24192 -0.00059 -0.08651 -0.07888 -0.16540 0.07653 D12 2.46800 -0.00014 -0.08545 -0.07567 -0.16108 2.30692 D13 -3.05836 0.00022 0.08352 0.06605 0.14954 -2.90882 D14 1.34721 0.00058 0.08337 0.06838 0.15176 1.49897 D15 -0.91851 0.00014 0.08537 0.06649 0.15188 -0.76663 D16 1.38080 0.00024 0.04391 0.03435 0.07825 1.45905 D17 -3.08365 -0.00042 0.04058 0.02747 0.06805 -3.01560 D18 -0.79634 -0.00011 0.03739 0.02891 0.06630 -0.73004 D19 3.13580 0.00167 0.10962 0.08100 0.19062 -2.95677 D20 1.28928 0.00200 0.10450 0.08268 0.18719 1.47647 D21 -0.94299 0.00145 0.11044 0.07719 0.18762 -0.75537 D22 1.56271 -0.00032 0.04119 0.02846 0.06964 1.63236 D23 -2.87802 -0.00027 0.04347 0.03555 0.07902 -2.79900 D24 -0.60833 -0.00007 0.04102 0.03024 0.07126 -0.53707 D25 -2.61430 0.00000 0.06666 0.04953 0.11619 -2.49811 D26 1.83508 0.00055 0.06325 0.05126 0.11451 1.94958 D27 -0.42478 0.00046 0.06282 0.05718 0.12000 -0.30478 D28 3.00443 0.00005 -0.00445 -0.00148 -0.00593 2.99850 D29 0.92482 0.00013 -0.00402 -0.00439 -0.00841 0.91641 D30 -1.17826 -0.00005 -0.00284 -0.00715 -0.00999 -1.18825 D31 1.99380 0.00039 0.11241 0.12040 0.23318 2.22698 D32 -2.34249 0.00045 0.10936 0.12219 0.23115 -2.11134 D33 -0.17683 0.00073 0.11454 0.12935 0.24391 0.06709 D34 -2.21568 -0.00044 -0.15998 -0.14591 -0.30636 -2.52205 D35 2.05691 -0.00024 -0.15985 -0.14370 -0.30302 1.75389 D36 -0.07439 -0.00048 -0.16814 -0.15490 -0.32309 -0.39748 D37 -2.38243 -0.00117 0.00176 -0.02747 -0.02552 -2.40796 D38 -0.13053 -0.00032 -0.00738 -0.03579 -0.04286 -0.17339 D39 1.89417 -0.00042 -0.00579 -0.03315 -0.03892 1.85526 D40 2.56891 0.00054 0.01871 0.03018 0.04878 2.61769 D41 0.45433 0.00030 0.02007 0.03081 0.05052 0.50485 D42 -1.59876 0.00028 0.02162 0.03035 0.05203 -1.54673 D43 1.27883 0.00002 -0.03066 -0.01582 -0.04686 1.23197 D44 -0.87420 -0.00033 -0.02560 -0.00987 -0.03525 -0.90945 D45 -2.94551 -0.00014 -0.02573 -0.01001 -0.03567 -2.98118 D46 -1.68189 -0.00010 -0.02771 -0.02038 -0.04840 -1.73029 D47 2.44827 -0.00044 -0.02264 -0.01443 -0.03679 2.41148 D48 0.37696 -0.00026 -0.02277 -0.01457 -0.03721 0.33975 D49 0.13860 -0.00039 0.00096 -0.00135 -0.00036 0.13824 D50 -3.04086 0.00041 -0.01640 -0.00359 -0.01984 -3.06070 D51 3.09627 -0.00037 -0.00157 0.00371 0.00205 3.09832 D52 -0.08319 0.00044 -0.01893 0.00147 -0.01743 -0.10062 D53 3.03403 0.00003 0.00741 0.00101 0.00855 3.04258 D54 -0.11889 0.00010 0.00387 0.00389 0.00789 -0.11100 D55 0.07408 -0.00023 0.01136 -0.00281 0.00853 0.08261 D56 -3.07884 -0.00015 0.00782 0.00007 0.00788 -3.07097 D57 -3.13073 0.00047 -0.00061 -0.00003 -0.00067 -3.13140 D58 0.04834 -0.00033 0.01645 0.00228 0.01869 0.06703 D59 -0.00124 0.00032 -0.01103 -0.00721 -0.01826 -0.01950 D60 -3.10536 -0.00049 0.00603 -0.00490 0.00110 -3.10426 D61 -3.14158 0.00004 -0.00642 -0.00246 -0.00893 3.13267 D62 0.00182 0.00002 -0.00472 -0.00435 -0.00915 -0.00733 D63 0.01224 0.00020 0.00408 0.00479 0.00887 0.02110 D64 -3.12756 0.00018 0.00579 0.00290 0.00865 -3.11891 D65 1.24823 -0.00018 0.01109 -0.01674 -0.00534 1.24290 D66 -2.99202 -0.00007 0.00808 -0.02136 -0.01358 -3.00560 D67 -0.87422 0.00009 0.00735 -0.01791 -0.01058 -0.88480 D68 -2.95689 -0.00012 0.01319 -0.01202 0.00148 -2.95540 D69 -0.91396 -0.00000 0.01019 -0.01664 -0.00676 -0.92072 D70 1.20385 0.00015 0.00946 -0.01318 -0.00375 1.20009 D71 -0.84168 -0.00013 0.00809 -0.01321 -0.00479 -0.84647 D72 1.20125 -0.00002 0.00509 -0.01783 -0.01304 1.18822 D73 -2.96413 0.00013 0.00436 -0.01438 -0.01003 -2.97416 D74 1.78215 0.00026 -0.00026 0.03206 0.03166 1.81381 D75 -0.24060 0.00024 -0.00721 0.02633 0.01914 -0.22147 D76 -2.33659 0.00003 0.00142 0.02333 0.02472 -2.31187 D77 -2.33312 0.00042 -0.00522 0.02779 0.02253 -2.31059 D78 1.92732 0.00040 -0.01216 0.02206 0.01000 1.93732 D79 -0.16868 0.00019 -0.00354 0.01906 0.01558 -0.15309 D80 -0.27730 0.00005 -0.00261 0.02837 0.02582 -0.25148 D81 -2.30005 0.00003 -0.00956 0.02265 0.01329 -2.28676 D82 1.88714 -0.00019 -0.00093 0.01964 0.01888 1.90602 D83 -2.71531 0.00008 -0.03359 -0.01564 -0.04901 -2.76432 D84 -0.58095 -0.00010 -0.02432 -0.01152 -0.03556 -0.61651 D85 1.39998 0.00004 -0.02986 -0.01090 -0.04074 1.35924 D86 1.47774 0.00027 -0.03585 -0.01338 -0.04917 1.42857 D87 -2.67109 0.00008 -0.02657 -0.00925 -0.03572 -2.70681 D88 -0.69016 0.00023 -0.03212 -0.00864 -0.04090 -0.73105 D89 -0.64667 0.00011 -0.03471 -0.01551 -0.05027 -0.69694 D90 1.48768 -0.00008 -0.02544 -0.01139 -0.03682 1.45086 D91 -2.81457 0.00006 -0.03098 -0.01078 -0.04200 -2.85657 D92 0.57848 0.00014 0.01012 -0.00953 0.00057 0.57905 D93 -1.52088 0.00017 0.01664 -0.00280 0.01381 -1.50708 D94 2.75468 0.00028 0.02154 0.00121 0.02295 2.77762 D95 2.58553 -0.00013 0.01206 -0.01442 -0.00258 2.58295 D96 0.48617 -0.00009 0.01858 -0.00769 0.01065 0.49682 D97 -1.52146 0.00001 0.02349 -0.00368 0.01980 -1.50166 D98 -1.59058 -0.00010 0.00230 -0.01442 -0.01227 -1.60285 D99 2.59325 -0.00007 0.00882 -0.00769 0.00096 2.59421 D100 0.58562 0.00004 0.01372 -0.00367 0.01010 0.59572 D101 3.12515 0.00017 -0.00296 0.00068 -0.00233 3.12282 D102 -0.01712 0.00000 -0.00136 -0.00195 -0.00332 -0.02044 D103 -0.01838 0.00019 -0.00480 0.00272 -0.00210 -0.02048 D104 3.12253 0.00002 -0.00320 0.00009 -0.00308 3.11945 D105 -0.01872 -0.00010 0.00143 0.00056 0.00205 -0.01667 D106 3.12357 0.00008 -0.00020 0.00327 0.00307 3.12665 D107 3.13502 -0.00018 0.00526 -0.00253 0.00282 3.13783 D108 -0.00588 -0.00000 0.00363 0.00018 0.00384 -0.00204 Item Value Threshold Converged? Maximum Force 0.003321 0.002500 NO RMS Force 0.000763 0.001667 YES Maximum Displacement 0.867684 0.010000 NO RMS Displacement 0.214456 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.923383 0.000000 3 P 2.894446 5.277137 0.000000 4 O 1.606993 1.632911 3.707681 0.000000 5 O 1.631217 4.094130 1.617723 2.478414 0.000000 6 O 3.636909 1.584798 5.453628 2.460078 4.675932 7 O 1.594986 3.424758 3.006658 2.488998 2.560959 8 O 3.064115 1.601343 5.810312 2.559993 4.603755 9 O 4.072795 6.414586 1.589465 4.788614 2.484878 10 O 3.511528 5.080887 1.589607 3.676898 2.506329 11 O 8.609451 6.902238 9.261708 7.582803 9.228603 12 O 7.895204 5.504634 9.110013 6.538322 8.634238 13 O 5.963889 4.456886 7.197894 5.195122 6.934786 14 O 1.470304 3.514614 3.944158 2.618579 2.579566 15 O 4.000773 1.471695 6.234156 2.587751 4.931313 16 O 3.324632 5.906360 1.482098 4.479230 2.598274 17 O 8.298514 6.259338 10.056936 7.492888 9.550942 18 O 10.336828 9.336379 11.828843 10.192713 11.631940 19 N 7.949838 6.575482 9.155000 7.388166 9.010513 20 N 9.072687 7.603449 10.707354 8.631831 10.370901 21 C 5.050854 2.608845 6.857306 3.833767 6.114221 22 C 7.329013 5.848068 8.352590 6.584960 8.234142 23 C 5.901883 3.899435 7.214544 4.796131 6.787559 24 C 8.167440 6.270680 9.228016 7.167691 9.016020 25 C 7.373139 5.116050 8.724197 6.191891 8.277103 26 C 8.318624 6.648765 9.894098 7.701699 9.543731 27 C 9.487819 8.404235 10.909379 9.248889 10.732891 28 C 8.301080 7.372438 9.260857 7.978008 9.300970 29 C 9.041919 8.225711 10.115748 8.861965 10.132736 30 H 2.161732 4.378016 2.880321 3.367848 2.778866 31 H 3.273735 2.167071 6.146928 2.945344 4.788539 32 H 4.119722 5.606732 2.146275 4.330381 3.300348 33 H 4.445582 7.019637 2.146436 5.390684 2.943415 34 H 9.572442 7.807682 10.200974 8.530987 10.188179 35 H 8.583604 6.025621 9.955082 7.193921 9.390367 36 H 9.531839 7.912061 11.360054 9.059902 10.907119 37 H 5.520689 2.803011 7.323876 4.107850 6.477096 38 H 5.350311 2.918947 7.436304 4.313066 6.614992 39 H 7.546584 6.396027 8.190525 6.899876 8.284408 40 H 5.817879 4.070930 6.739072 4.665744 6.453948 41 H 9.080355 7.082221 10.258951 8.092567 10.009063 42 H 7.609433 5.187927 9.260036 6.460806 8.677167 43 H 8.161470 7.476922 8.786677 7.886731 8.999535 44 H 9.507027 8.974034 10.384690 9.473241 10.530673 6 7 8 9 10 6 O 0.000000 7 O 3.474532 0.000000 8 O 2.480910 3.342269 0.000000 9 O 6.752621 4.523452 7.060060 0.000000 10 O 4.906444 3.408099 5.938506 2.481808 0.000000 11 O 5.380312 7.831678 7.591587 10.505919 8.055824 12 O 4.331642 7.592359 6.381038 10.251636 8.017331 13 O 2.941876 5.065776 4.717532 8.650996 6.412975 14 O 4.573838 2.635851 3.138376 4.868788 4.855725 15 O 2.627407 4.798040 2.615993 7.139632 5.972796 16 O 5.955715 2.874279 6.098891 2.613605 2.623535 17 O 5.132115 7.540677 6.063875 11.531382 9.421214 18 O 8.315686 9.132204 8.574496 13.417357 11.526991 19 N 5.178017 6.843060 6.465084 10.671133 8.448449 20 N 6.503547 8.032788 7.063900 12.268651 10.240694 21 C 1.445283 4.814117 3.261704 8.146677 6.184840 22 C 4.323097 6.333197 6.084355 9.795868 7.467311 23 C 2.410278 5.350733 4.553228 8.539220 6.308986 24 C 4.788213 7.388037 6.733275 10.573811 8.200302 25 C 3.782428 6.861801 5.706974 10.013601 7.755695 26 C 5.430740 7.355106 6.353428 11.418762 9.293332 27 C 7.282999 8.281866 7.786915 12.490969 10.507952 28 C 5.998164 7.006024 7.145604 10.799560 8.632579 29 C 6.974106 7.708905 7.768066 11.681743 9.637732 30 H 4.424950 0.976435 4.153490 4.369016 3.582401 31 H 3.361178 3.862445 0.972017 7.273176 6.451797 32 H 5.188781 3.645062 6.385363 3.085761 0.969690 33 H 7.444391 4.898367 7.501628 0.970780 3.335534 34 H 6.304508 8.787098 8.477867 11.427859 8.968520 35 H 4.987917 8.346059 6.821301 11.087271 8.904665 36 H 6.943708 8.596213 7.277159 12.914091 10.947523 37 H 2.081747 5.548573 3.721827 8.479061 6.593790 38 H 2.080261 5.055244 3.021834 8.788387 6.934760 39 H 4.829744 6.439378 6.719718 9.604826 7.218671 40 H 2.587879 5.310547 5.007378 7.972721 5.654732 41 H 5.664538 8.287949 7.414062 11.628275 9.269764 42 H 4.027943 7.140481 5.539854 10.588619 8.429458 43 H 6.042943 6.798850 7.395529 10.288879 8.080622 44 H 7.741906 8.084402 8.478204 11.939081 9.962696 11 12 13 14 15 11 O 0.000000 12 O 2.753352 0.000000 13 O 3.222090 3.576638 0.000000 14 O 9.770568 8.876780 6.950065 0.000000 15 O 7.405633 5.515502 5.389165 4.379472 0.000000 16 O 9.569002 9.706637 7.300962 4.174000 7.065656 17 O 4.291493 4.208566 3.114973 8.921730 6.830260 18 O 7.510247 8.525563 6.070179 10.753766 10.328300 19 N 3.602343 4.808077 2.355882 8.791585 7.496061 20 N 5.634661 6.304747 4.215129 9.602240 8.448481 21 C 4.526283 3.147054 2.414624 5.870293 3.132905 22 C 2.407075 3.668988 1.415446 8.332755 6.694265 23 C 3.062557 2.416739 1.432472 6.914428 4.513751 24 C 1.417615 2.505556 2.400909 9.185046 6.809041 25 C 2.440326 1.411655 2.352730 8.313158 5.444456 26 C 4.378351 4.944999 3.015417 8.980836 7.433417 27 C 6.326351 7.398904 4.899223 10.022264 9.399153 28 C 4.480298 6.067514 3.258798 9.142537 8.448337 29 C 5.737504 7.217131 4.411259 9.735848 9.330633 30 H 8.506537 8.464330 5.750542 2.923317 5.734207 31 H 8.512792 7.152231 5.673170 2.923050 2.775396 32 H 7.762194 8.055230 6.243823 5.484952 6.603044 33 H 11.331434 11.101395 9.340188 5.005258 7.773607 34 H 0.965346 3.225750 4.083537 10.723333 8.247204 35 H 3.375238 0.966722 4.276865 9.472947 5.878223 36 H 6.311466 6.666619 4.909472 9.945354 8.649763 37 H 4.819129 2.830438 3.345875 6.291309 2.776842 38 H 5.000749 3.698229 2.585534 5.955792 3.476494 39 H 2.351004 4.257614 2.066663 8.658819 7.317958 40 H 2.951629 2.529548 2.088804 6.986366 4.647220 41 H 2.087526 3.046900 3.230395 10.020430 7.559828 42 H 3.326300 2.088477 2.734897 8.387896 5.452668 43 H 4.321736 6.209910 3.347594 9.123119 8.606399 44 H 6.512803 8.173352 5.248610 10.196351 10.153803 16 17 18 19 20 16 O 0.000000 17 O 10.087303 0.000000 18 O 11.275816 4.564942 0.000000 19 N 8.991033 2.308896 4.060795 0.000000 20 N 10.419031 2.282269 2.284236 2.336390 0.000000 21 C 7.329153 3.992947 7.735587 4.465274 5.702640 22 C 8.382309 2.805416 5.524745 1.468134 3.695383 23 C 7.599588 3.542014 7.254320 3.501706 5.205744 24 C 9.459090 2.883029 6.440881 2.578443 4.403177 25 C 9.125780 2.958402 7.168252 3.462498 4.964606 26 C 9.762927 1.221291 3.590789 1.401209 1.381033 27 C 10.442687 3.613272 1.218521 2.845325 1.409629 28 C 8.892246 3.549966 3.574058 1.385592 2.675588 29 C 9.604536 4.067930 2.394186 2.409426 2.384378 30 H 2.290572 8.211504 9.371398 7.346442 8.483694 31 H 6.460278 6.820851 9.240104 7.360398 7.795946 32 H 2.680484 9.317291 11.186686 8.127474 9.998406 33 H 2.707649 12.169420 13.831215 11.290839 12.795101 34 H 10.499448 4.639386 7.719957 4.051928 5.907210 35 H 10.562698 4.249974 8.707842 5.237748 6.448623 36 H 11.100609 2.466713 2.481566 3.241630 1.013966 37 H 7.969170 4.552597 8.610273 5.310400 6.487906 38 H 7.763181 3.385813 7.032003 4.206293 5.019148 39 H 8.165347 3.841277 5.924477 2.054029 4.388651 40 H 7.242426 4.556314 8.105597 4.202537 6.134305 41 H 10.441541 2.561902 6.057208 2.654634 4.023461 42 H 9.608266 2.231410 6.715424 3.457105 4.443449 43 H 8.399151 4.383538 4.507439 2.080201 3.756261 44 H 9.742194 5.148915 2.699007 3.391354 3.373237 21 22 23 24 25 21 C 0.000000 22 C 3.607412 0.000000 23 C 1.509615 2.337847 0.000000 24 C 3.744451 1.557554 2.401758 0.000000 25 C 2.526680 2.427742 1.533872 1.552623 0.000000 26 C 4.519783 2.476254 3.890891 3.082916 3.592358 27 C 6.679552 4.308631 6.098256 5.268557 6.033215 28 C 5.537280 2.463675 4.586015 3.744253 4.754802 29 C 6.530531 3.726716 5.746755 4.913526 5.866642 30 H 5.731669 6.934555 6.177606 8.092714 7.684583 31 H 4.097142 7.027740 5.459973 7.635346 6.547523 32 H 6.382811 7.172036 6.296851 7.982203 7.721201 33 H 8.865506 10.496778 9.305855 11.348668 10.802457 34 H 5.371512 3.094117 3.947941 1.958805 3.080688 35 H 3.690629 4.280629 3.181259 2.993525 1.948919 36 H 6.064068 4.494639 5.743466 5.008373 5.387997 37 H 1.094597 4.375460 2.134530 4.154496 2.701508 38 H 1.095333 3.699176 2.144683 3.957719 2.836094 39 H 4.344197 1.095150 2.980616 2.149100 3.222844 40 H 2.145364 2.844278 1.099078 2.818394 2.160589 41 H 4.504913 2.213707 3.327142 1.092815 2.202140 42 H 2.631143 2.844670 2.153177 2.146634 1.092774 43 H 5.744941 2.569872 4.667467 3.905489 4.996466 44 H 7.428149 4.588245 6.630494 5.827769 6.841107 26 27 28 29 30 26 C 0.000000 27 C 2.516369 0.000000 28 C 2.419973 2.429007 0.000000 29 C 2.846763 1.455964 1.348059 0.000000 30 H 7.913279 8.584992 7.339281 7.948381 0.000000 31 H 7.158305 8.526009 8.036362 8.589684 4.583372 32 H 9.082273 10.165145 8.190472 9.193970 3.705139 33 H 12.017012 12.958214 11.352950 12.160813 4.584994 34 H 4.736560 6.583509 4.877341 6.047425 9.450655 35 H 5.148256 7.640234 6.560246 7.620077 9.235847 36 H 2.029041 2.068807 3.689439 3.305171 9.075235 37 H 5.269996 7.564428 6.470963 7.482865 6.503643 38 H 3.968667 6.059814 5.295691 6.115868 5.926874 39 H 3.338275 4.717612 2.476074 3.822513 6.949989 40 H 4.816953 6.920064 5.137939 6.390733 6.123848 41 H 2.828836 4.961005 3.831815 4.812820 8.979016 42 H 3.150934 5.664480 4.830154 5.761696 7.969305 43 H 3.358015 3.432492 1.083669 2.132094 7.074266 44 H 3.927785 2.186444 2.125750 1.081227 8.201836 31 32 33 34 35 31 H 0.000000 32 H 6.985319 0.000000 33 H 7.636945 3.839305 0.000000 34 H 9.388376 8.650639 12.260188 0.000000 35 H 7.527603 8.978916 11.929755 3.640752 0.000000 36 H 7.925138 10.767317 13.428145 6.541123 6.679607 37 H 4.404335 6.888694 9.236572 5.592608 3.237310 38 H 3.811124 7.122068 9.435806 5.780910 4.054946 39 H 7.685042 6.797379 10.310665 3.011173 4.965115 40 H 5.906744 5.617761 8.796705 3.883283 3.452348 41 H 8.281173 9.045766 12.388126 2.143805 3.221226 42 H 6.314009 8.445204 11.333891 3.825175 2.171824 43 H 8.319923 7.547874 10.853660 4.758528 6.819522 44 H 9.287512 9.445858 12.366765 6.801708 8.619662 36 37 38 39 40 36 H 0.000000 37 H 6.760071 0.000000 38 H 5.260672 1.795930 0.000000 39 H 5.283872 5.111083 4.592256 0.000000 40 H 6.742368 2.523510 3.049784 3.126382 0.000000 41 H 4.521803 4.858059 4.518404 2.837829 3.867474 42 H 4.690453 2.790019 2.521311 3.832332 3.044184 43 H 4.769540 6.684504 5.692684 2.117567 4.996991 44 H 4.216180 8.414515 7.051552 4.488936 7.188535 41 42 43 44 41 H 0.000000 42 H 2.355586 0.000000 43 H 4.189870 5.291892 0.000000 44 H 5.764225 6.800866 2.492938 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.683046 0.431003 -1.068487 2 15 0 1.631087 -1.599173 -1.531108 3 15 0 5.046386 1.187817 1.370028 4 8 0 2.943612 -0.968727 -0.792045 5 8 0 4.900936 0.322085 0.011212 6 8 0 0.525944 -1.263745 -0.445875 7 8 0 2.659918 1.478230 -0.435635 8 8 0 1.286523 -0.560494 -2.700177 9 8 0 6.532299 0.838312 1.813096 10 8 0 4.170415 0.362376 2.408377 11 8 0 -3.568359 -1.794646 3.004136 12 8 0 -2.647010 -3.689144 1.231301 13 8 0 -1.979751 -0.217800 0.686432 14 8 0 4.165923 0.660093 -2.438210 15 8 0 1.820030 -3.003043 -1.930278 16 8 0 4.725296 2.624891 1.201700 17 8 0 -4.540200 -0.683309 -1.025426 18 8 0 -6.158914 3.546662 -1.596220 19 7 0 -4.072415 0.862530 0.624593 20 7 0 -5.330830 1.445217 -1.255723 21 6 0 -0.767241 -1.900718 -0.549697 22 6 0 -3.211503 -0.066386 1.367131 23 6 0 -1.575923 -1.592172 0.687142 24 6 0 -3.780154 -1.491348 1.635638 25 6 0 -2.885980 -2.388391 0.737637 26 6 0 -4.622283 0.458231 -0.599162 27 6 0 -5.503448 2.796732 -0.894249 28 6 0 -4.154404 2.184719 1.030745 29 6 0 -4.827904 3.133987 0.350633 30 1 0 3.053001 2.367154 -0.342231 31 1 0 1.815504 -0.714831 -3.500912 32 1 0 3.693929 0.945902 3.018916 33 1 0 7.168463 1.491202 1.479266 34 1 0 -4.404456 -2.071552 3.399306 35 1 0 -3.234331 -4.305589 0.773480 36 1 0 -5.762208 1.155041 -2.126262 37 1 0 -0.632043 -2.984160 -0.627270 38 1 0 -1.285252 -1.519992 -1.436526 39 1 0 -3.047866 0.400914 2.343967 40 1 0 -0.981278 -1.818315 1.583373 41 1 0 -4.834390 -1.571934 1.359346 42 1 0 -3.334650 -2.397377 -0.258742 43 1 0 -3.636618 2.398127 1.958481 44 1 0 -4.883127 4.154618 0.703214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1971571 0.0604951 0.0571752 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3693.8401387344 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.14732775 A.U. after 13 cycles Convg = 0.6893D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008394200 RMS 0.001456902 Step number 14 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.68D+00 RLast= 9.81D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00073 0.00240 0.00511 0.00621 0.01276 Eigenvalues --- 0.01454 0.02058 0.02160 0.02496 0.02526 Eigenvalues --- 0.02599 0.02666 0.02669 0.02746 0.02794 Eigenvalues --- 0.02842 0.03150 0.03429 0.03807 0.04274 Eigenvalues --- 0.04515 0.05158 0.05197 0.05301 0.05314 Eigenvalues --- 0.05369 0.05400 0.05464 0.05481 0.05495 Eigenvalues --- 0.05515 0.05721 0.05858 0.05893 0.06041 Eigenvalues --- 0.06522 0.06806 0.07771 0.08732 0.10008 Eigenvalues --- 0.11623 0.13121 0.13557 0.13686 0.13868 Eigenvalues --- 0.14053 0.14686 0.14789 0.14924 0.15633 Eigenvalues --- 0.15672 0.15992 0.15999 0.16001 0.16005 Eigenvalues --- 0.16006 0.16061 0.16082 0.16122 0.16363 Eigenvalues --- 0.16515 0.17567 0.18501 0.19779 0.20651 Eigenvalues --- 0.21376 0.21640 0.21749 0.21802 0.21862 Eigenvalues --- 0.22048 0.22326 0.22457 0.23538 0.23856 Eigenvalues --- 0.24496 0.24686 0.25011 0.25221 0.25518 Eigenvalues --- 0.25591 0.27218 0.27425 0.27990 0.33626 Eigenvalues --- 0.33885 0.34013 0.34302 0.34314 0.34802 Eigenvalues --- 0.37193 0.38182 0.39028 0.41487 0.42152 Eigenvalues --- 0.47085 0.48494 0.49027 0.49633 0.51039 Eigenvalues --- 0.51251 0.51415 0.54712 0.55931 0.59436 Eigenvalues --- 0.61032 0.61793 0.63959 0.76149 0.76966 Eigenvalues --- 0.77135 0.77174 0.82274 0.91824 0.92987 Eigenvalues --- 0.93489 0.94422 0.95313 0.95808 0.97226 Eigenvalues --- 0.98528 0.99312 0.99966 1.00114 1.02171 Eigenvalues --- 1.029001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.949 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.85567 -0.85567 Cosine: 0.949 > 0.500 Length: 1.153 GDIIS step was calculated using 2 of the last 14 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.24265426 RMS(Int)= 0.01753290 Iteration 2 RMS(Cart)= 0.02907294 RMS(Int)= 0.00082730 Iteration 3 RMS(Cart)= 0.00098004 RMS(Int)= 0.00008916 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00008915 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008915 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03678 0.00237 -0.00097 0.00096 -0.00000 3.03677 R2 3.08255 0.00384 0.00028 0.00367 0.00395 3.08650 R3 3.01409 0.00477 -0.00468 -0.00116 -0.00584 3.00825 R4 2.77847 0.00098 0.00033 0.00068 0.00101 2.77948 R5 3.08576 0.00490 -0.00275 0.00170 -0.00105 3.08471 R6 2.99483 0.00553 -0.00276 0.00112 -0.00164 2.99319 R7 3.02610 0.00698 -0.00824 -0.00284 -0.01108 3.01502 R8 2.78110 0.00130 0.00042 0.00078 0.00120 2.78230 R9 3.05705 0.00466 -0.00648 -0.00279 -0.00928 3.04778 R10 3.00365 0.00839 -0.00764 -0.00203 -0.00966 2.99399 R11 3.00392 0.00694 -0.00393 0.00077 -0.00316 3.00076 R12 2.80076 0.00049 0.00222 0.00234 0.00457 2.80532 R13 2.73119 0.00288 -0.00334 0.00022 -0.00312 2.72807 R14 1.84519 0.00129 0.00197 0.00286 0.00484 1.85003 R15 1.83685 0.00120 0.00048 0.00102 0.00151 1.83835 R16 1.83451 0.00119 0.00022 0.00074 0.00096 1.83547 R17 1.83245 0.00153 0.00024 0.00086 0.00110 1.83355 R18 2.67890 0.00215 -0.00279 0.00001 -0.00278 2.67612 R19 1.82424 0.00046 -0.00098 -0.00025 -0.00123 1.82301 R20 2.66764 0.00014 -0.00197 -0.00177 -0.00374 2.66390 R21 1.82684 0.00083 -0.00002 0.00135 0.00133 1.82817 R22 2.67481 0.00083 -0.00101 -0.00140 -0.00243 2.67238 R23 2.70698 0.00043 -0.00051 -0.00040 -0.00095 2.70603 R24 2.30791 0.00035 -0.00127 -0.00086 -0.00213 2.30577 R25 2.30267 0.00076 -0.00021 -0.00017 -0.00037 2.30230 R26 2.77437 0.00196 -0.00205 -0.00165 -0.00370 2.77067 R27 2.64790 0.00149 0.00101 0.00105 0.00207 2.64997 R28 2.61839 -0.00012 0.00102 0.00032 0.00133 2.61972 R29 2.60977 -0.00016 0.00213 0.00149 0.00362 2.61339 R30 2.66381 0.00178 -0.00156 0.00013 -0.00142 2.66239 R31 1.91612 0.00028 0.00071 0.00058 0.00129 1.91741 R32 2.85276 0.00026 -0.00099 0.00033 -0.00066 2.85210 R33 2.06849 -0.00017 -0.00039 -0.00072 -0.00111 2.06738 R34 2.06988 -0.00012 0.00053 0.00017 0.00070 2.07058 R35 2.94335 -0.00024 0.00151 -0.00094 0.00060 2.94395 R36 2.06953 0.00011 0.00013 0.00037 0.00050 2.07003 R37 2.89860 0.00007 -0.00326 -0.00210 -0.00537 2.89322 R38 2.07696 0.00003 0.00054 0.00050 0.00104 2.07800 R39 2.93403 -0.00058 0.00372 0.00396 0.00771 2.94175 R40 2.06512 -0.00005 0.00053 0.00048 0.00102 2.06614 R41 2.06504 -0.00035 0.00040 0.00163 0.00203 2.06707 R42 2.75137 -0.00064 0.00238 0.00166 0.00404 2.75542 R43 2.54746 0.00066 -0.00085 -0.00021 -0.00107 2.54640 R44 2.04784 0.00059 0.00056 0.00059 0.00114 2.04898 R45 2.04322 0.00028 0.00068 0.00055 0.00123 2.04446 A1 1.74317 0.00066 -0.00318 -0.00433 -0.00752 1.73565 A2 1.78081 -0.00062 -0.00149 0.00133 -0.00017 1.78064 A3 2.03431 -0.00039 0.00136 0.00196 0.00331 2.03762 A4 1.83397 -0.00114 0.00180 -0.00402 -0.00223 1.83173 A5 1.96256 -0.00024 0.00040 0.00181 0.00221 1.96477 A6 2.06917 0.00152 0.00053 0.00179 0.00231 2.07148 A7 1.74048 0.00006 -0.00487 -0.00359 -0.00845 1.73203 A8 1.82653 -0.00053 -0.00022 -0.00204 -0.00225 1.82427 A9 1.96910 -0.00005 0.00452 0.00433 0.00883 1.97793 A10 1.78502 -0.00007 0.00248 0.00360 0.00608 1.79110 A11 2.06822 -0.00001 -0.00179 -0.00263 -0.00440 2.06382 A12 2.03571 0.00048 -0.00070 -0.00023 -0.00093 2.03479 A13 1.77268 0.00039 -0.00052 0.00299 0.00246 1.77514 A14 1.79387 -0.00008 0.00388 0.00314 0.00702 1.80089 A15 1.98671 -0.00050 0.00014 -0.00175 -0.00160 1.98510 A16 1.79148 -0.00028 0.00055 -0.00018 0.00035 1.79183 A17 2.03465 0.00051 -0.00083 0.00227 0.00142 2.03608 A18 2.04688 -0.00003 -0.00248 -0.00527 -0.00775 2.03913 A19 2.25015 0.00135 -0.00050 -0.00029 -0.00080 2.24935 A20 2.19859 0.00042 0.00258 -0.00267 -0.00009 2.19850 A21 2.07314 0.00077 0.00158 0.00180 0.00338 2.07652 A22 1.95784 0.00043 -0.00100 -0.00489 -0.00589 1.95195 A23 1.96202 -0.00013 0.00085 -0.00197 -0.00112 1.96090 A24 1.94860 0.00006 0.00082 -0.00040 0.00043 1.94902 A25 1.94935 -0.00042 -0.00003 -0.00308 -0.00312 1.94623 A26 1.90408 -0.00021 0.00320 0.00079 0.00400 1.90807 A27 1.89559 -0.00098 0.00185 0.00004 0.00190 1.89748 A28 1.92593 -0.00066 -0.00134 -0.00390 -0.00600 1.91993 A29 2.08205 0.00628 -0.00549 -0.00222 -0.00772 2.07433 A30 2.08313 -0.00498 0.00464 0.00219 0.00683 2.08996 A31 2.10379 -0.00125 0.00094 0.00088 0.00181 2.10560 A32 2.24737 0.00058 -0.00006 0.00012 0.00002 2.24739 A33 2.00635 -0.00022 -0.00061 -0.00043 -0.00109 2.00526 A34 2.02912 -0.00036 0.00055 0.00017 0.00067 2.02978 A35 1.90750 -0.00097 0.00081 -0.00271 -0.00190 1.90560 A36 1.90796 0.00019 0.00240 0.00084 0.00324 1.91120 A37 1.90512 0.00036 0.00043 0.00230 0.00272 1.90784 A38 1.90343 0.00023 -0.00067 0.00099 0.00031 1.90374 A39 1.91661 0.00031 -0.00208 -0.00061 -0.00270 1.91391 A40 1.92312 -0.00014 -0.00084 -0.00082 -0.00168 1.92144 A41 1.91214 -0.00077 0.00085 0.00051 0.00144 1.91358 A42 1.87837 -0.00031 -0.00097 0.00180 0.00045 1.87882 A43 1.92258 0.00030 0.00221 0.00177 0.00405 1.92663 A44 2.03975 0.00345 -0.00594 -0.00472 -0.01051 2.02924 A45 1.84291 -0.00208 0.00345 0.00168 0.00505 1.84796 A46 1.86624 -0.00067 0.00093 -0.00079 0.00019 1.86643 A47 1.92486 -0.00066 0.00198 -0.00165 0.00049 1.92535 A48 1.83100 0.00082 -0.00421 -0.00171 -0.00626 1.82474 A49 1.92873 -0.00048 0.00105 0.00058 0.00168 1.93041 A50 1.95886 0.00035 0.00055 0.00232 0.00307 1.96193 A51 1.91369 0.00034 -0.00045 0.00057 0.00004 1.91373 A52 1.90545 -0.00039 0.00100 -0.00018 0.00082 1.90627 A53 1.88347 -0.00104 -0.00263 -0.00793 -0.01046 1.87301 A54 1.92696 -0.00026 0.00688 0.00919 0.01611 1.94308 A55 1.95241 0.00026 0.00036 -0.00038 -0.00023 1.95218 A56 1.79118 0.00103 -0.00250 -0.00002 -0.00277 1.78841 A57 1.95636 -0.00009 -0.00245 -0.00157 -0.00394 1.95242 A58 1.94631 0.00010 0.00023 0.00065 0.00091 1.94722 A59 1.92329 0.00043 -0.00785 -0.00986 -0.01752 1.90577 A60 2.01263 -0.00027 0.00905 0.00632 0.01541 2.02805 A61 1.96144 -0.00031 0.00289 -0.00061 0.00190 1.96335 A62 1.78340 -0.00069 -0.00143 -0.00001 -0.00168 1.78173 A63 1.90172 0.00020 -0.00289 -0.00118 -0.00405 1.89767 A64 1.87093 0.00065 -0.00043 0.00533 0.00484 1.87578 A65 2.15094 0.00174 -0.00015 0.00024 0.00005 2.15099 A66 2.13714 -0.00183 0.00088 0.00038 0.00122 2.13837 A67 1.99361 0.00017 -0.00110 -0.00058 -0.00170 1.99191 A68 2.10391 0.00018 0.00077 0.00043 0.00120 2.10511 A69 2.21379 0.00055 -0.00112 -0.00023 -0.00136 2.21243 A70 1.96549 -0.00073 0.00036 -0.00020 0.00016 1.96565 A71 2.15751 0.00124 -0.00093 -0.00047 -0.00141 2.15611 A72 1.99390 -0.00022 -0.00133 -0.00007 -0.00140 1.99250 A73 2.13171 -0.00102 0.00225 0.00055 0.00280 2.13451 A74 2.09447 0.00006 0.00025 0.00051 0.00075 2.09522 A75 2.06437 0.00014 -0.00164 -0.00093 -0.00257 2.06180 A76 2.12434 -0.00021 0.00139 0.00042 0.00181 2.12616 D1 -3.11388 0.00066 0.05804 0.07323 0.13128 -2.98260 D2 1.28637 0.00183 0.05743 0.07834 0.13576 1.42213 D3 -0.99588 0.00062 0.05702 0.07345 0.13047 -0.86541 D4 -1.90597 -0.00038 -0.06769 -0.08853 -0.15622 -2.06219 D5 -0.06586 -0.00112 -0.06986 -0.08955 -0.15940 -0.22527 D6 2.20848 -0.00020 -0.06753 -0.08907 -0.15659 2.05189 D7 2.91758 -0.00092 -0.01021 -0.01986 -0.03006 2.88751 D8 1.10539 -0.00109 -0.00681 -0.01449 -0.02130 1.08408 D9 -1.10494 -0.00089 -0.00930 -0.01475 -0.02405 -1.12899 D10 -1.76531 -0.00028 -0.07372 -0.09611 -0.16986 -1.93517 D11 0.07653 -0.00047 -0.07269 -0.09394 -0.16663 -0.09010 D12 2.30692 -0.00028 -0.07080 -0.09288 -0.16365 2.14327 D13 -2.90882 -0.00016 0.06572 0.07878 0.14447 -2.76435 D14 1.49897 0.00040 0.06670 0.08104 0.14775 1.64672 D15 -0.76663 -0.00018 0.06675 0.08008 0.14686 -0.61977 D16 1.45905 -0.00048 0.03439 0.03553 0.06992 1.52897 D17 -3.01560 -0.00059 0.02991 0.03225 0.06215 -2.95344 D18 -0.73004 -0.00031 0.02914 0.03165 0.06080 -0.66924 D19 -2.95677 0.00067 0.08378 0.10122 0.18501 -2.77176 D20 1.47647 0.00087 0.08227 0.09966 0.18193 1.65839 D21 -0.75537 0.00128 0.08246 0.10510 0.18756 -0.56781 D22 1.63236 -0.00051 0.03061 0.03484 0.06545 1.69781 D23 -2.79900 -0.00056 0.03473 0.03900 0.07373 -2.72527 D24 -0.53707 -0.00047 0.03132 0.03349 0.06480 -0.47227 D25 -2.49811 0.00040 0.05107 0.06412 0.11520 -2.38291 D26 1.94958 0.00009 0.05033 0.06006 0.11039 2.05997 D27 -0.30478 -0.00033 0.05274 0.06093 0.11366 -0.19112 D28 2.99850 -0.00004 -0.00261 -0.00552 -0.00812 2.99038 D29 0.91641 0.00014 -0.00370 -0.00561 -0.00930 0.90711 D30 -1.18825 -0.00003 -0.00439 -0.00652 -0.01091 -1.19916 D31 2.22698 0.00072 0.10249 0.17548 0.27816 2.50514 D32 -2.11134 0.00126 0.10159 0.17582 0.27721 -1.83413 D33 0.06709 0.00139 0.10720 0.18326 0.29047 0.35756 D34 -2.52205 -0.00061 -0.13465 -0.16194 -0.29680 -2.81884 D35 1.75389 0.00015 -0.13318 -0.15905 -0.29197 1.46192 D36 -0.39748 -0.00026 -0.14200 -0.17089 -0.31295 -0.71042 D37 -2.40796 -0.00368 -0.01122 -0.02677 -0.03793 -2.44588 D38 -0.17339 -0.00007 -0.01884 -0.03112 -0.04987 -0.22326 D39 1.85526 -0.00089 -0.01710 -0.03011 -0.04722 1.80804 D40 2.61769 0.00056 0.02144 0.02473 0.04612 2.66381 D41 0.50485 0.00000 0.02220 0.02385 0.04591 0.55075 D42 -1.54673 0.00023 0.02287 0.02474 0.04762 -1.49911 D43 1.23197 0.00097 -0.02060 -0.00797 -0.02870 1.20326 D44 -0.90945 -0.00054 -0.01549 -0.00728 -0.02269 -0.93214 D45 -2.98118 -0.00023 -0.01568 -0.00469 -0.02034 -3.00152 D46 -1.73029 0.00081 -0.02127 -0.01336 -0.03475 -1.76504 D47 2.41148 -0.00071 -0.01617 -0.01267 -0.02874 2.38274 D48 0.33975 -0.00039 -0.01635 -0.01008 -0.02639 0.31336 D49 0.13824 -0.00035 -0.00016 -0.00368 -0.00383 0.13440 D50 -3.06070 0.00119 -0.00872 -0.00277 -0.01146 -3.07216 D51 3.09832 -0.00056 0.00090 0.00190 0.00279 3.10111 D52 -0.10062 0.00098 -0.00766 0.00282 -0.00484 -0.10546 D53 3.04258 0.00038 0.00376 0.00274 0.00653 3.04911 D54 -0.11100 0.00043 0.00347 0.00308 0.00658 -0.10441 D55 0.08261 -0.00057 0.00375 -0.00239 0.00135 0.08397 D56 -3.07097 -0.00052 0.00346 -0.00205 0.00141 -3.06956 D57 -3.13140 0.00095 -0.00029 0.00160 0.00130 -3.13010 D58 0.06703 -0.00070 0.00822 0.00070 0.00891 0.07594 D59 -0.01950 0.00086 -0.00803 -0.00469 -0.01271 -0.03221 D60 -3.10426 -0.00079 0.00048 -0.00559 -0.00510 -3.10936 D61 3.13267 0.00018 -0.00393 -0.00121 -0.00514 3.12753 D62 -0.00733 0.00010 -0.00402 -0.00436 -0.00839 -0.01573 D63 0.02110 0.00027 0.00390 0.00516 0.00906 0.03017 D64 -3.11891 0.00019 0.00380 0.00201 0.00581 -3.11309 D65 1.24290 -0.00041 -0.00235 0.03132 0.02909 1.27199 D66 -3.00560 0.00040 -0.00597 0.02957 0.02350 -2.98210 D67 -0.88480 0.00039 -0.00465 0.03130 0.02664 -0.85816 D68 -2.95540 -0.00061 0.00065 0.03132 0.03208 -2.92332 D69 -0.92072 0.00020 -0.00297 0.02957 0.02650 -0.89422 D70 1.20009 0.00018 -0.00165 0.03130 0.02963 1.22973 D71 -0.84647 -0.00045 -0.00211 0.03055 0.02856 -0.81791 D72 1.18822 0.00037 -0.00573 0.02880 0.02297 1.21119 D73 -2.97416 0.00035 -0.00441 0.03053 0.02611 -2.94805 D74 1.81381 -0.00002 0.01392 0.03310 0.04695 1.86076 D75 -0.22147 0.00021 0.00841 0.02600 0.03440 -0.18707 D76 -2.31187 -0.00048 0.01086 0.02601 0.03688 -2.27500 D77 -2.31059 0.00118 0.00990 0.03185 0.04173 -2.26887 D78 1.93732 0.00141 0.00440 0.02476 0.02917 1.96649 D79 -0.15309 0.00072 0.00685 0.02476 0.03165 -0.12144 D80 -0.25148 0.00014 0.01135 0.03052 0.04188 -0.20960 D81 -2.28676 0.00037 0.00584 0.02342 0.02932 -2.25743 D82 1.90602 -0.00032 0.00830 0.02343 0.03180 1.93782 D83 -2.76432 0.00076 -0.02154 -0.00864 -0.03008 -2.79439 D84 -0.61651 0.00025 -0.01563 -0.00612 -0.02161 -0.63812 D85 1.35924 0.00073 -0.01791 -0.00059 -0.01850 1.34074 D86 1.42857 0.00085 -0.02161 -0.00684 -0.02842 1.40016 D87 -2.70681 0.00034 -0.01570 -0.00432 -0.01995 -2.72676 D88 -0.73105 0.00082 -0.01797 0.00122 -0.01684 -0.74789 D89 -0.69694 0.00045 -0.02209 -0.00898 -0.03108 -0.72803 D90 1.45086 -0.00006 -0.01618 -0.00646 -0.02262 1.42824 D91 -2.85657 0.00043 -0.01846 -0.00092 -0.01950 -2.87608 D92 0.57905 0.00033 0.00025 -0.01528 -0.01505 0.56401 D93 -1.50708 0.00041 0.00607 -0.00650 -0.00042 -1.50749 D94 2.77762 0.00025 0.01009 -0.00720 0.00301 2.78063 D95 2.58295 -0.00044 -0.00113 -0.02053 -0.02176 2.56119 D96 0.49682 -0.00036 0.00468 -0.01175 -0.00713 0.48969 D97 -1.50166 -0.00052 0.00870 -0.01245 -0.00371 -1.50537 D98 -1.60285 0.00011 -0.00539 -0.02208 -0.02759 -1.63044 D99 2.59421 0.00019 0.00042 -0.01330 -0.01296 2.58125 D100 0.59572 0.00003 0.00444 -0.01400 -0.00953 0.58619 D101 3.12282 0.00025 -0.00103 0.00121 0.00018 3.12300 D102 -0.02044 0.00004 -0.00146 -0.00109 -0.00254 -0.02297 D103 -0.02048 0.00033 -0.00092 0.00460 0.00368 -0.01680 D104 3.11945 0.00013 -0.00135 0.00230 0.00096 3.12041 D105 -0.01667 -0.00015 0.00090 -0.00162 -0.00071 -0.01737 D106 3.12665 0.00006 0.00135 0.00076 0.00212 3.12876 D107 3.13783 -0.00022 0.00124 -0.00199 -0.00073 3.13710 D108 -0.00204 -0.00001 0.00169 0.00039 0.00209 0.00005 Item Value Threshold Converged? Maximum Force 0.008394 0.002500 NO RMS Force 0.001457 0.001667 YES Maximum Displacement 0.831349 0.010000 NO RMS Displacement 0.250765 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.922324 0.000000 3 P 2.891872 5.378374 0.000000 4 O 1.606991 1.632357 3.776138 0.000000 5 O 1.633306 4.081858 1.612814 2.472163 0.000000 6 O 3.712933 1.583928 5.693787 2.450218 4.742149 7 O 1.591897 3.497613 3.017062 2.486430 2.558002 8 O 3.057807 1.595482 5.848659 2.552717 4.593283 9 O 4.043685 6.494145 1.584350 4.863203 2.479599 10 O 3.620091 5.394836 1.587933 3.896896 2.508166 11 O 8.681264 6.901789 9.558847 7.511591 9.258265 12 O 7.840654 5.451448 9.203548 6.376999 8.483569 13 O 6.183876 4.470454 7.673083 5.236049 7.163891 14 O 1.470840 3.467425 3.883426 2.621695 2.583675 15 O 3.952177 1.472329 6.293648 2.595328 4.862591 16 O 3.257557 5.933893 1.484514 4.469554 2.594720 17 O 8.575579 6.310289 10.515416 7.564563 9.785318 18 O 10.881035 9.479527 12.612307 10.444710 12.203843 19 N 8.271889 6.632346 9.727364 7.483271 9.335938 20 N 9.510662 7.714212 11.357089 8.813516 10.801891 21 C 5.131733 2.609284 7.091007 3.801722 6.148051 22 C 7.537014 5.859263 8.816943 6.600349 8.439554 23 C 5.994556 3.896729 7.510549 4.754045 6.847854 24 C 8.297506 6.274310 9.576793 7.129870 9.103552 25 C 7.451538 5.112064 8.981490 6.128465 8.290503 26 C 8.664386 6.721061 10.450807 7.817553 9.871239 27 C 9.984808 8.529141 11.649815 9.467297 11.251406 28 C 8.695200 7.452880 9.940928 8.122849 9.730618 29 C 9.516945 8.336389 10.872300 9.062609 10.651055 30 H 2.156856 4.448278 2.818378 3.362875 2.761653 31 H 3.264413 2.161580 6.151823 2.971061 4.777989 32 H 4.157509 5.873771 2.143097 4.475505 3.268249 33 H 4.397108 7.051650 2.142449 5.439473 2.970564 34 H 9.594187 7.719243 10.457039 8.378148 10.148992 35 H 8.686288 6.168462 10.134382 7.199597 9.364599 36 H 9.971011 8.025776 11.988905 9.245464 11.327895 37 H 5.520594 2.803538 7.445363 4.027528 6.399947 38 H 5.506307 2.927550 7.728481 4.332820 6.722520 39 H 7.712676 6.375558 8.645198 6.876988 8.467355 40 H 5.829224 4.056887 6.963423 4.573839 6.438124 41 H 9.234422 7.090451 10.625331 8.066517 10.113401 42 H 7.732020 5.195877 9.543750 6.429966 8.728194 43 H 8.519988 7.539723 9.463218 8.006978 9.413025 44 H 10.015603 9.093899 11.200502 9.697117 11.106515 6 7 8 9 10 6 O 0.000000 7 O 3.666627 0.000000 8 O 2.481709 3.376223 0.000000 9 O 6.978295 4.512203 7.062268 0.000000 10 O 5.346904 3.522856 6.172092 2.476859 0.000000 11 O 5.381433 8.073786 7.652366 10.814616 8.467877 12 O 4.284803 7.734715 6.443800 10.314287 8.282176 13 O 2.956107 5.466798 4.761542 9.115076 7.030550 14 O 4.608081 2.635413 3.111833 4.744858 4.915710 15 O 2.623748 4.841101 2.610714 7.171551 6.278705 16 O 6.154723 2.812926 6.047813 2.612373 2.617920 17 O 5.162526 8.027704 6.259277 11.943723 10.003285 18 O 8.415462 9.848687 8.825181 14.184739 12.322728 19 N 5.219336 7.357388 6.597998 11.229889 9.102213 20 N 6.581402 8.667541 7.300302 12.885122 10.955907 21 C 1.443633 5.062285 3.353262 8.347246 6.612686 22 C 4.328688 6.725296 6.152110 10.255903 8.042550 23 C 2.407036 5.614922 4.610381 8.821565 6.777637 24 C 4.789039 7.712172 6.826655 10.910132 8.676735 25 C 3.776802 7.137308 5.812803 10.242266 8.174331 26 C 5.480431 7.904420 6.544217 11.941860 9.943779 27 C 7.371893 8.960749 8.011467 13.214341 11.276781 28 C 6.059305 7.575357 7.275589 11.482669 9.352117 29 C 7.055704 8.355123 7.940886 12.439750 10.407832 30 H 4.631362 0.978994 4.199462 4.280018 3.587785 31 H 3.357689 3.873428 0.972815 7.232226 6.657317 32 H 5.608093 3.682575 6.554902 3.124853 0.970273 33 H 7.631207 4.857548 7.449844 0.971287 3.320013 34 H 6.234658 9.025919 8.495707 11.676165 9.325729 35 H 5.093789 8.623647 7.104370 11.224733 9.228217 36 H 7.020402 9.233290 7.539349 13.499378 11.650691 37 H 2.082192 5.717784 3.834322 8.560549 6.923079 38 H 2.081066 5.391704 3.166429 9.030713 7.408380 39 H 4.806225 6.768526 6.728651 10.077636 7.763478 40 H 2.573606 5.458535 5.014137 8.211029 6.053974 41 H 5.667022 8.648450 7.533574 11.972810 9.757511 42 H 4.029988 7.473178 5.691166 10.825774 8.876952 43 H 6.091699 7.312910 7.477496 10.987850 8.785437 44 H 7.830814 8.745324 8.641353 12.772511 10.761836 11 12 13 14 15 11 O 0.000000 12 O 2.788956 0.000000 13 O 3.237995 3.564562 0.000000 14 O 9.834968 8.806718 7.140004 0.000000 15 O 7.396256 5.437351 5.357877 4.251951 0.000000 16 O 9.943784 9.860451 7.818627 4.046346 7.050657 17 O 4.281124 4.225623 3.074456 9.201292 6.774144 18 O 7.460135 8.536570 6.074463 11.345429 10.354400 19 N 3.570576 4.815489 2.354420 9.115336 7.479550 20 N 5.597757 6.318394 4.206054 10.064974 8.444481 21 C 4.538628 3.113272 2.414340 5.920170 3.080838 22 C 2.397016 3.668624 1.414160 8.529552 6.660123 23 C 3.074889 2.397973 1.431968 6.982350 4.485812 24 C 1.416142 2.519549 2.400550 9.306136 6.768814 25 C 2.456121 1.409674 2.344382 8.376025 5.391843 26 C 4.352740 4.957642 2.993586 9.334975 7.404821 27 C 6.279179 7.408830 4.903535 10.553103 9.416041 28 C 4.435975 6.072740 3.279445 9.546205 8.460311 29 C 5.686289 7.222927 4.428892 10.235836 9.355824 30 H 8.817334 8.644843 6.235100 2.928282 5.762473 31 H 8.561019 7.191250 5.701280 2.880781 2.751727 32 H 8.262169 8.399148 6.904487 5.481787 6.881650 33 H 11.637140 11.146411 9.787091 4.848551 7.748073 34 H 0.964694 3.072620 4.115610 10.737591 8.105881 35 H 3.217568 0.967426 4.277889 9.585140 6.011293 36 H 6.279847 6.682930 4.891618 10.414471 8.635804 37 H 4.826164 2.783634 3.342414 6.262287 2.732514 38 H 5.021430 3.680343 2.571758 6.084165 3.382129 39 H 2.331865 4.244027 2.068596 8.816591 7.274635 40 H 2.952727 2.517877 2.089977 6.978153 4.659308 41 H 2.086497 3.073830 3.216605 10.169902 7.506624 42 H 3.341455 2.088882 2.714030 8.496334 5.377269 43 H 4.276806 6.209759 3.378983 9.486217 8.622393 44 H 6.460292 8.179497 5.275261 10.735995 10.194085 16 17 18 19 20 16 O 0.000000 17 O 10.623769 0.000000 18 O 12.185053 4.566442 0.000000 19 N 9.657294 2.308939 4.060943 0.000000 20 N 11.172393 2.283770 2.284175 2.337627 0.000000 21 C 7.565529 4.020734 7.809768 4.501274 5.764409 22 C 8.922207 2.795370 5.523510 1.466175 3.692161 23 C 7.923052 3.540059 7.277378 3.509218 5.222891 24 C 9.886763 2.877228 6.421022 2.568722 4.387301 25 C 9.440719 2.966144 7.178629 3.470676 4.975231 26 C 10.410011 1.220163 3.592410 1.402304 1.382947 27 C 11.302958 3.613588 1.218324 2.845536 1.408875 28 C 9.684227 3.551361 3.574996 1.386295 2.678205 29 C 10.486501 4.068406 2.395163 2.408644 2.385673 30 H 2.160798 8.806879 10.282444 7.991683 9.273480 31 H 6.362153 6.987202 9.486474 7.477773 8.015419 32 H 2.655878 9.941963 12.000169 8.830901 10.743869 33 H 2.692454 12.573540 14.628032 11.853798 13.421641 34 H 10.877415 4.649047 7.804119 4.140621 5.966772 35 H 10.801469 4.288810 8.691583 5.193147 6.449040 36 H 11.829197 2.468565 2.482896 3.243382 1.014651 37 H 8.096896 4.573770 8.672620 5.334962 6.538120 38 H 8.066156 3.429370 7.126640 4.258216 5.101829 39 H 8.702918 3.837227 5.930875 2.056337 4.392636 40 H 7.481505 4.547094 8.105175 4.185014 6.132221 41 H 10.899637 2.547318 6.014692 2.634837 3.986624 42 H 9.952391 2.251009 6.740467 3.478149 4.467925 43 H 9.188358 4.383969 4.510037 2.080378 3.759348 44 H 10.695105 5.150011 2.697576 3.392255 3.373920 21 22 23 24 25 21 C 0.000000 22 C 3.614103 0.000000 23 C 1.509266 2.331492 0.000000 24 C 3.750697 1.557872 2.401120 0.000000 25 C 2.526620 2.428472 1.531029 1.556705 0.000000 26 C 4.562017 2.469878 3.897985 3.071850 3.601095 27 C 6.746968 4.307619 6.118920 5.250027 6.043061 28 C 5.586202 2.467469 4.602264 3.731720 4.764145 29 C 6.592468 3.728086 5.767183 4.895815 5.875753 30 H 6.011491 7.428385 6.491740 8.498483 8.018513 31 H 4.157803 7.081089 5.498385 7.709031 6.627581 32 H 6.826704 7.809523 6.809268 8.534293 8.204190 33 H 9.033896 10.952307 9.565028 11.678624 11.014404 34 H 5.293134 3.170837 3.891139 1.959659 2.985982 35 H 3.819440 4.217903 3.222866 2.882346 1.948942 36 H 6.124261 4.490267 5.758365 4.994161 5.398414 37 H 1.094010 4.373915 2.134017 4.150327 2.691609 38 H 1.095705 3.715388 2.142698 3.975715 2.845963 39 H 4.328010 1.095414 2.956077 2.149710 3.213371 40 H 2.145501 2.816346 1.099631 2.805347 2.159112 41 H 4.511365 2.211587 3.323957 1.093354 2.206821 42 H 2.634503 2.851319 2.148489 2.154632 1.093848 43 H 5.783982 2.575908 4.680474 3.895004 5.003078 44 H 7.494375 4.593302 6.654938 5.811863 6.851970 26 27 28 29 30 26 C 0.000000 27 C 2.517420 0.000000 28 C 2.422784 2.430928 0.000000 29 C 2.848341 1.458104 1.347494 0.000000 30 H 8.592412 9.444627 8.067436 8.777630 0.000000 31 H 7.326590 8.741903 8.159328 8.757875 4.597616 32 H 9.772883 10.959990 8.955929 9.997564 3.636993 33 H 12.540817 13.704289 12.052878 12.945385 4.471815 34 H 4.787950 6.670549 4.994910 6.159133 9.776676 35 H 5.147502 7.616803 6.498855 7.568324 9.544564 36 H 2.030604 2.069084 3.692660 3.307487 9.865008 37 H 5.301835 7.619244 6.507169 7.531505 6.690774 38 H 4.029309 6.147365 5.360753 6.196029 6.310892 39 H 3.338805 4.724056 2.483302 3.829436 7.386068 40 H 4.807116 6.916628 5.123916 6.382139 6.307399 41 H 2.803004 4.921045 3.806314 4.776974 9.431981 42 H 3.172858 5.688738 4.853132 5.785468 8.368314 43 H 3.360266 3.435977 1.084274 2.133721 7.744504 44 H 3.929981 2.187267 2.126847 1.081880 9.062275 31 32 33 34 35 31 H 0.000000 32 H 7.122355 0.000000 33 H 7.535011 3.852667 0.000000 34 H 9.383674 9.125737 12.516578 0.000000 35 H 7.800249 9.360694 12.055601 3.237573 0.000000 36 H 8.169416 11.496871 14.020871 6.584181 6.704393 37 H 4.486475 7.244751 9.284518 5.463369 3.395114 38 H 3.908809 7.605727 9.646765 5.732719 4.209958 39 H 7.687720 7.415981 10.784963 3.136695 4.859918 40 H 5.907674 6.065962 9.011577 3.804724 3.469046 41 H 8.378097 9.611059 12.729234 2.171940 3.104302 42 H 6.432206 8.949074 11.552720 3.746285 2.242864 43 H 8.400433 8.307289 11.571970 4.893341 6.735939 44 H 9.451694 10.274614 13.237435 6.928343 8.559223 36 37 38 39 40 36 H 0.000000 37 H 6.810863 0.000000 38 H 5.341071 1.794702 0.000000 39 H 5.287383 5.087727 4.589969 0.000000 40 H 6.742459 2.535234 3.047341 3.069353 0.000000 41 H 4.487737 4.854122 4.537213 2.847530 3.856439 42 H 4.713341 2.781350 2.535825 3.833305 3.043666 43 H 4.773181 6.711693 5.745691 2.124995 4.976715 44 H 4.217506 8.467645 7.134766 4.499695 7.182544 41 42 43 44 41 H 0.000000 42 H 2.363387 0.000000 43 H 4.170964 5.311216 0.000000 44 H 5.730100 6.826053 2.497277 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.804289 -0.481792 -0.990538 2 15 0 -1.565764 1.274813 -1.656362 3 15 0 -5.413816 -0.960824 1.363793 4 8 0 -2.872126 0.812334 -0.793739 5 8 0 -5.001977 -0.111130 0.056285 6 8 0 -0.442981 1.036830 -0.564780 7 8 0 -2.957041 -1.614819 -0.260772 8 8 0 -1.317026 0.076085 -2.679465 9 8 0 -6.899822 -0.470158 1.611179 10 8 0 -4.611154 -0.242200 2.530346 11 8 0 3.563605 1.932842 2.914335 12 8 0 2.517201 3.696299 1.023955 13 8 0 2.135554 0.177920 0.597974 14 8 0 -4.302364 -0.738196 -2.350518 15 8 0 -1.697923 2.620871 -2.238096 16 8 0 -5.211720 -2.423851 1.213826 17 8 0 4.688011 0.709737 -1.031264 18 8 0 6.675849 -3.393784 -1.280256 19 7 0 4.288717 -0.769478 0.696072 20 7 0 5.665749 -1.352987 -1.100536 21 6 0 0.814777 1.733975 -0.691707 22 6 0 3.334811 0.134485 1.346136 23 6 0 1.630377 1.517269 0.559580 24 6 0 3.811572 1.602132 1.559861 25 6 0 2.879874 2.401003 0.602222 26 6 0 4.847587 -0.392869 -0.533678 27 6 0 5.933910 -2.660834 -0.650475 28 6 0 4.465375 -2.053098 1.188947 29 6 0 5.241628 -2.979192 0.592691 30 1 0 -3.491142 -2.418015 -0.093316 31 1 0 -1.826339 0.179845 -3.501781 32 1 0 -4.199829 -0.886155 3.128312 33 1 0 -7.548618 -1.086760 1.234001 34 1 0 4.274869 2.497034 3.240566 35 1 0 3.220787 4.312056 0.775513 36 1 0 6.099735 -1.081183 -1.976489 37 1 0 0.627981 2.804755 -0.815778 38 1 0 1.359344 1.343955 -1.558829 39 1 0 3.149834 -0.288825 2.339374 40 1 0 1.011188 1.722835 1.444756 41 1 0 4.864741 1.730699 1.295802 42 1 0 3.345916 2.398296 -0.387374 43 1 0 3.931085 -2.251789 2.111284 44 1 0 5.369049 -3.969918 1.008250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2124350 0.0552461 0.0532345 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3662.6830911262 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2614.14914816 A.U. after 16 cycles Convg = 0.5952D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011332104 RMS 0.001831777 Step number 15 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00066 0.00247 0.00497 0.00619 0.01298 Eigenvalues --- 0.01590 0.02053 0.02162 0.02497 0.02532 Eigenvalues --- 0.02599 0.02658 0.02670 0.02754 0.02797 Eigenvalues --- 0.02843 0.03120 0.03375 0.03824 0.04261 Eigenvalues --- 0.04506 0.05125 0.05201 0.05302 0.05317 Eigenvalues --- 0.05374 0.05402 0.05459 0.05482 0.05509 Eigenvalues --- 0.05531 0.05722 0.05878 0.05961 0.06026 Eigenvalues --- 0.06554 0.06842 0.07819 0.08686 0.10141 Eigenvalues --- 0.11603 0.13056 0.13504 0.13655 0.13863 Eigenvalues --- 0.14113 0.14695 0.14782 0.14937 0.15546 Eigenvalues --- 0.15626 0.15990 0.15996 0.16002 0.16005 Eigenvalues --- 0.16007 0.16059 0.16076 0.16269 0.16328 Eigenvalues --- 0.16592 0.17629 0.18435 0.19816 0.20560 Eigenvalues --- 0.21352 0.21619 0.21736 0.21798 0.21869 Eigenvalues --- 0.22046 0.22378 0.22614 0.23543 0.23887 Eigenvalues --- 0.24499 0.24718 0.25019 0.25239 0.25524 Eigenvalues --- 0.25724 0.27275 0.27591 0.28006 0.33627 Eigenvalues --- 0.33887 0.34016 0.34308 0.34315 0.34803 Eigenvalues --- 0.37153 0.38148 0.38994 0.41541 0.42209 Eigenvalues --- 0.47085 0.48493 0.48858 0.49513 0.51039 Eigenvalues --- 0.51248 0.51492 0.54819 0.55897 0.59238 Eigenvalues --- 0.61024 0.61427 0.63856 0.71012 0.76944 Eigenvalues --- 0.77123 0.77169 0.81381 0.91816 0.93177 Eigenvalues --- 0.93478 0.94474 0.95300 0.95741 0.97172 Eigenvalues --- 0.98672 0.99122 0.99965 1.00116 1.01447 Eigenvalues --- 1.030801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.949 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.02637 -1.02637 Cosine: 0.949 > 0.500 Length: 1.184 GDIIS step was calculated using 2 of the last 15 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.20560529 RMS(Int)= 0.01918682 Iteration 2 RMS(Cart)= 0.02886938 RMS(Int)= 0.00132648 Iteration 3 RMS(Cart)= 0.00141188 RMS(Int)= 0.00012004 Iteration 4 RMS(Cart)= 0.00000510 RMS(Int)= 0.00011999 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011999 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03677 0.00156 -0.00000 0.00226 0.00226 3.03903 R2 3.08650 0.00409 0.00194 0.00575 0.00769 3.09419 R3 3.00825 0.00578 -0.00286 0.00133 -0.00153 3.00672 R4 2.77948 0.00089 0.00050 0.00091 0.00140 2.78089 R5 3.08471 0.00606 -0.00051 0.00406 0.00355 3.08825 R6 2.99319 0.00619 -0.00081 0.00395 0.00315 2.99634 R7 3.01502 0.01022 -0.00543 0.00119 -0.00424 3.01078 R8 2.78230 0.00095 0.00059 0.00089 0.00147 2.78377 R9 3.04778 0.00646 -0.00455 0.00056 -0.00400 3.04378 R10 2.99399 0.01133 -0.00474 0.00267 -0.00207 2.99192 R11 3.00076 0.00839 -0.00155 0.00434 0.00279 3.00355 R12 2.80532 -0.00002 0.00224 0.00223 0.00447 2.80979 R13 2.72807 0.00381 -0.00153 0.00230 0.00077 2.72884 R14 1.85003 0.00090 0.00237 0.00388 0.00626 1.85629 R15 1.83835 0.00041 0.00074 0.00160 0.00234 1.84070 R16 1.83547 0.00055 0.00047 0.00155 0.00202 1.83748 R17 1.83355 0.00088 0.00054 0.00184 0.00238 1.83593 R18 2.67612 0.00259 -0.00137 -0.00043 -0.00180 2.67432 R19 1.82301 0.00146 -0.00060 0.00136 0.00076 1.82376 R20 2.66390 0.00131 -0.00184 -0.00021 -0.00205 2.66185 R21 1.82817 0.00118 0.00065 0.00202 0.00267 1.83084 R22 2.67238 0.00096 -0.00119 -0.00205 -0.00335 2.66903 R23 2.70603 0.00060 -0.00047 0.00042 -0.00008 2.70595 R24 2.30577 0.00113 -0.00105 -0.00076 -0.00180 2.30397 R25 2.30230 0.00101 -0.00018 -0.00019 -0.00037 2.30193 R26 2.77067 0.00194 -0.00182 -0.00280 -0.00462 2.76605 R27 2.64997 0.00125 0.00101 0.00174 0.00276 2.65273 R28 2.61972 -0.00072 0.00065 0.00002 0.00067 2.62039 R29 2.61339 -0.00117 0.00178 0.00156 0.00334 2.61673 R30 2.66239 0.00189 -0.00070 0.00170 0.00100 2.66339 R31 1.91741 -0.00029 0.00063 0.00092 0.00155 1.91896 R32 2.85210 0.00061 -0.00032 0.00084 0.00052 2.85262 R33 2.06738 -0.00013 -0.00054 -0.00035 -0.00089 2.06649 R34 2.07058 -0.00035 0.00035 -0.00062 -0.00028 2.07030 R35 2.94395 -0.00080 0.00029 -0.00272 -0.00246 2.94149 R36 2.07003 0.00021 0.00024 0.00081 0.00105 2.07109 R37 2.89322 0.00085 -0.00264 0.00065 -0.00190 2.89132 R38 2.07800 -0.00018 0.00051 -0.00002 0.00050 2.07850 R39 2.94175 -0.00170 0.00378 -0.00044 0.00342 2.94516 R40 2.06614 0.00009 0.00050 0.00125 0.00175 2.06789 R41 2.06707 -0.00022 0.00100 0.00242 0.00342 2.07049 R42 2.75542 -0.00180 0.00198 0.00183 0.00381 2.75923 R43 2.54640 0.00086 -0.00052 -0.00014 -0.00066 2.54573 R44 2.04898 0.00017 0.00056 0.00118 0.00174 2.05072 R45 2.04446 -0.00018 0.00061 0.00096 0.00157 2.04602 A1 1.73565 0.00080 -0.00369 -0.00207 -0.00576 1.72989 A2 1.78064 -0.00019 -0.00008 -0.00083 -0.00094 1.77971 A3 2.03762 -0.00087 0.00162 -0.00025 0.00137 2.03899 A4 1.83173 -0.00131 -0.00110 -0.00339 -0.00450 1.82724 A5 1.96477 0.00012 0.00108 0.00108 0.00217 1.96694 A6 2.07148 0.00131 0.00113 0.00409 0.00522 2.07670 A7 1.73203 0.00051 -0.00414 -0.00214 -0.00628 1.72576 A8 1.82427 -0.00123 -0.00111 -0.00585 -0.00694 1.81733 A9 1.97793 0.00007 0.00433 0.00438 0.00871 1.98664 A10 1.79110 -0.00010 0.00298 0.00247 0.00544 1.79654 A11 2.06382 -0.00004 -0.00216 -0.00158 -0.00373 2.06008 A12 2.03479 0.00062 -0.00045 0.00155 0.00110 2.03589 A13 1.77514 0.00102 0.00121 0.00305 0.00425 1.77940 A14 1.80089 -0.00022 0.00344 0.00248 0.00593 1.80682 A15 1.98510 -0.00070 -0.00079 -0.00078 -0.00156 1.98354 A16 1.79183 -0.00066 0.00017 -0.00294 -0.00279 1.78904 A17 2.03608 0.00037 0.00070 0.00107 0.00175 2.03783 A18 2.03913 0.00023 -0.00380 -0.00224 -0.00604 2.03309 A19 2.24935 -0.00011 -0.00039 0.00288 0.00249 2.25184 A20 2.19850 -0.00030 -0.00005 0.00541 0.00537 2.20386 A21 2.07652 0.00144 0.00166 0.00516 0.00682 2.08334 A22 1.95195 -0.00027 -0.00289 -0.00818 -0.01107 1.94088 A23 1.96090 -0.00050 -0.00055 -0.00465 -0.00520 1.95570 A24 1.94902 0.00020 0.00021 -0.00041 -0.00020 1.94883 A25 1.94623 -0.00041 -0.00153 -0.00388 -0.00541 1.94082 A26 1.90807 -0.00121 0.00196 -0.00431 -0.00235 1.90573 A27 1.89748 -0.00091 0.00093 0.00055 0.00148 1.89896 A28 1.91993 -0.00111 -0.00294 -0.00705 -0.01106 1.90887 A29 2.07433 0.00755 -0.00379 -0.00192 -0.00573 2.06861 A30 2.08996 -0.00612 0.00335 0.00129 0.00463 2.09459 A31 2.10560 -0.00139 0.00089 0.00159 0.00246 2.10806 A32 2.24739 0.00058 0.00001 0.00075 0.00073 2.24812 A33 2.00526 -0.00016 -0.00053 -0.00076 -0.00133 2.00393 A34 2.02978 -0.00042 0.00033 -0.00018 0.00011 2.02989 A35 1.90560 -0.00134 -0.00093 -0.00489 -0.00582 1.89978 A36 1.91120 0.00020 0.00159 0.00160 0.00320 1.91440 A37 1.90784 0.00045 0.00134 0.00179 0.00311 1.91095 A38 1.90374 0.00057 0.00015 0.00382 0.00398 1.90772 A39 1.91391 0.00038 -0.00132 -0.00098 -0.00230 1.91161 A40 1.92144 -0.00027 -0.00082 -0.00137 -0.00220 1.91924 A41 1.91358 -0.00119 0.00071 -0.00122 -0.00034 1.91324 A42 1.87882 -0.00016 0.00022 0.00130 0.00091 1.87972 A43 1.92663 0.00033 0.00199 0.00318 0.00532 1.93195 A44 2.02924 0.00413 -0.00516 -0.00295 -0.00783 2.02142 A45 1.84796 -0.00239 0.00248 0.00049 0.00284 1.85080 A46 1.86643 -0.00080 0.00009 -0.00046 -0.00030 1.86612 A47 1.92535 -0.00066 0.00024 -0.00291 -0.00248 1.92287 A48 1.82474 0.00096 -0.00307 -0.00400 -0.00746 1.81728 A49 1.93041 -0.00070 0.00083 0.00022 0.00111 1.93152 A50 1.96193 0.00056 0.00151 0.00623 0.00798 1.96991 A51 1.91373 0.00038 0.00002 0.00042 0.00033 1.91406 A52 1.90627 -0.00056 0.00040 -0.00010 0.00026 1.90654 A53 1.87301 -0.00174 -0.00513 -0.01397 -0.01896 1.85405 A54 1.94308 -0.00010 0.00791 0.00950 0.01744 1.96051 A55 1.95218 0.00042 -0.00011 -0.00031 -0.00074 1.95143 A56 1.78841 0.00155 -0.00136 0.00076 -0.00096 1.78745 A57 1.95242 -0.00001 -0.00193 0.00088 -0.00095 1.95147 A58 1.94722 -0.00011 0.00045 0.00269 0.00324 1.95045 A59 1.90577 0.00106 -0.00859 -0.00141 -0.00979 1.89598 A60 2.02805 -0.00085 0.00756 -0.00151 0.00611 2.03416 A61 1.96335 -0.00045 0.00093 -0.00065 0.00003 1.96338 A62 1.78173 -0.00095 -0.00082 -0.00251 -0.00370 1.77802 A63 1.89767 0.00043 -0.00199 0.00095 -0.00098 1.89670 A64 1.87578 0.00079 0.00238 0.00511 0.00751 1.88329 A65 2.15099 0.00197 0.00003 -0.00007 -0.00005 2.15094 A66 2.13837 -0.00214 0.00060 0.00176 0.00236 2.14072 A67 1.99191 0.00029 -0.00083 -0.00127 -0.00210 1.98981 A68 2.10511 0.00007 0.00059 0.00033 0.00091 2.10602 A69 2.21243 0.00059 -0.00066 0.00028 -0.00038 2.21205 A70 1.96565 -0.00066 0.00008 -0.00061 -0.00053 1.96511 A71 2.15611 0.00130 -0.00069 -0.00015 -0.00084 2.15526 A72 1.99250 -0.00008 -0.00069 0.00022 -0.00046 1.99204 A73 2.13451 -0.00122 0.00138 -0.00005 0.00132 2.13584 A74 2.09522 -0.00002 0.00037 0.00048 0.00084 2.09607 A75 2.06180 0.00036 -0.00126 -0.00061 -0.00187 2.05993 A76 2.12616 -0.00034 0.00089 0.00011 0.00100 2.12715 D1 -2.98260 0.00052 0.06441 0.07318 0.13760 -2.84500 D2 1.42213 0.00173 0.06661 0.07752 0.14412 1.56626 D3 -0.86541 0.00079 0.06401 0.07296 0.13696 -0.72845 D4 -2.06219 -0.00083 -0.07664 -0.06905 -0.14571 -2.20790 D5 -0.22527 -0.00110 -0.07821 -0.07143 -0.14963 -0.37489 D6 2.05189 -0.00034 -0.07683 -0.06801 -0.14483 1.90706 D7 2.88751 -0.00092 -0.01475 -0.02503 -0.03978 2.84773 D8 1.08408 -0.00134 -0.01045 -0.02159 -0.03205 1.05203 D9 -1.12899 -0.00132 -0.01180 -0.02310 -0.03490 -1.16388 D10 -1.93517 -0.00017 -0.08333 -0.07928 -0.16265 -2.09781 D11 -0.09010 -0.00042 -0.08175 -0.07875 -0.16048 -0.25059 D12 2.14327 -0.00050 -0.08029 -0.07824 -0.15851 1.98476 D13 -2.76435 -0.00088 0.07088 0.05791 0.12876 -2.63558 D14 1.64672 0.00030 0.07249 0.06409 0.13658 1.78330 D15 -0.61977 -0.00043 0.07205 0.06096 0.13303 -0.48674 D16 1.52897 -0.00101 0.03430 0.02030 0.05461 1.58358 D17 -2.95344 -0.00085 0.03049 0.01709 0.04757 -2.90588 D18 -0.66924 -0.00053 0.02983 0.01822 0.04805 -0.62118 D19 -2.77176 0.00002 0.09077 0.09861 0.18939 -2.58237 D20 1.65839 0.00048 0.08926 0.10011 0.18936 1.84775 D21 -0.56781 0.00079 0.09202 0.10161 0.19363 -0.37418 D22 1.69781 -0.00067 0.03211 0.02040 0.05251 1.75032 D23 -2.72527 -0.00079 0.03618 0.02310 0.05928 -2.66599 D24 -0.47227 -0.00077 0.03179 0.01846 0.05024 -0.42203 D25 -2.38291 0.00049 0.05652 0.05159 0.10811 -2.27480 D26 2.05997 -0.00034 0.05416 0.04848 0.10265 2.16263 D27 -0.19112 -0.00045 0.05576 0.05108 0.10683 -0.08430 D28 2.99038 -0.00002 -0.00398 -0.00418 -0.00817 2.98221 D29 0.90711 -0.00002 -0.00456 -0.00685 -0.01140 0.89571 D30 -1.19916 -0.00009 -0.00535 -0.00726 -0.01262 -1.21179 D31 2.50514 0.00110 0.13647 0.20451 0.34131 2.84645 D32 -1.83413 0.00194 0.13600 0.20248 0.33816 -1.49597 D33 0.35756 0.00204 0.14251 0.21313 0.35563 0.71319 D34 -2.81884 -0.00022 -0.14561 -0.09717 -0.24299 -3.06184 D35 1.46192 0.00076 -0.14325 -0.09207 -0.23511 1.22681 D36 -0.71042 0.00077 -0.15354 -0.09736 -0.25089 -0.96131 D37 -2.44588 -0.00431 -0.01861 -0.03363 -0.05213 -2.49802 D38 -0.22326 -0.00002 -0.02447 -0.03726 -0.06156 -0.28482 D39 1.80804 -0.00089 -0.02317 -0.03535 -0.05851 1.74953 D40 2.66381 0.00067 0.02263 0.03571 0.05826 2.72207 D41 0.55075 -0.00021 0.02252 0.03219 0.05445 0.60521 D42 -1.49911 0.00025 0.02336 0.03444 0.05776 -1.44135 D43 1.20326 0.00135 -0.01408 -0.00705 -0.02135 1.18191 D44 -0.93214 -0.00051 -0.01113 -0.00562 -0.01658 -0.94872 D45 -3.00152 -0.00023 -0.00998 -0.00365 -0.01359 -3.01511 D46 -1.76504 0.00122 -0.01705 -0.01339 -0.03065 -1.79569 D47 2.38274 -0.00065 -0.01410 -0.01196 -0.02588 2.35686 D48 0.31336 -0.00037 -0.01295 -0.00999 -0.02289 0.29047 D49 0.13440 -0.00031 -0.00188 -0.00431 -0.00616 0.12824 D50 -3.07216 0.00148 -0.00562 0.00298 -0.00261 -3.07477 D51 3.10111 -0.00064 0.00137 0.00206 0.00343 3.10453 D52 -0.10546 0.00115 -0.00237 0.00935 0.00698 -0.09848 D53 3.04911 0.00034 0.00320 -0.00050 0.00275 3.05186 D54 -0.10441 0.00042 0.00323 0.00155 0.00482 -0.09960 D55 0.08397 -0.00069 0.00066 -0.00660 -0.00595 0.07802 D56 -3.06956 -0.00061 0.00069 -0.00455 -0.00388 -3.07344 D57 -3.13010 0.00108 0.00064 0.00241 0.00306 -3.12703 D58 0.07594 -0.00087 0.00437 -0.00475 -0.00037 0.07557 D59 -0.03221 0.00109 -0.00624 -0.00318 -0.00940 -0.04162 D60 -3.10936 -0.00086 -0.00250 -0.01034 -0.01284 -3.12220 D61 3.12753 0.00016 -0.00252 -0.00298 -0.00550 3.12203 D62 -0.01573 0.00020 -0.00412 -0.00290 -0.00701 -0.02274 D63 0.03017 0.00014 0.00445 0.00269 0.00715 0.03732 D64 -3.11309 0.00019 0.00285 0.00278 0.00564 -3.10745 D65 1.27199 -0.00072 0.01427 -0.01745 -0.00305 1.26894 D66 -2.98210 0.00040 0.01153 -0.02046 -0.00904 -2.99114 D67 -0.85816 0.00033 0.01307 -0.01610 -0.00303 -0.86119 D68 -2.92332 -0.00094 0.01574 -0.01614 -0.00027 -2.92359 D69 -0.89422 0.00018 0.01300 -0.01915 -0.00626 -0.90048 D70 1.22973 0.00011 0.01454 -0.01479 -0.00026 1.22946 D71 -0.81791 -0.00068 0.01401 -0.01606 -0.00192 -0.81984 D72 1.21119 0.00044 0.01127 -0.01907 -0.00791 1.20328 D73 -2.94805 0.00037 0.01281 -0.01470 -0.00191 -2.94996 D74 1.86076 0.00009 0.02303 0.03183 0.05481 1.91557 D75 -0.18707 0.00019 0.01688 0.02652 0.04341 -0.14366 D76 -2.27500 -0.00059 0.01809 0.02247 0.04062 -2.23438 D77 -2.26887 0.00131 0.02047 0.02917 0.04959 -2.21928 D78 1.96649 0.00142 0.01431 0.02386 0.03820 2.00469 D79 -0.12144 0.00064 0.01553 0.01981 0.03540 -0.08604 D80 -0.20960 0.00021 0.02055 0.02767 0.04825 -0.16135 D81 -2.25743 0.00031 0.01439 0.02236 0.03686 -2.22058 D82 1.93782 -0.00046 0.01560 0.01832 0.03406 1.97188 D83 -2.79439 0.00140 -0.01476 -0.00991 -0.02458 -2.81897 D84 -0.63812 0.00039 -0.01060 -0.01377 -0.02424 -0.66237 D85 1.34074 0.00100 -0.00907 -0.00883 -0.01790 1.32285 D86 1.40016 0.00129 -0.01394 -0.00724 -0.02116 1.37900 D87 -2.72676 0.00028 -0.00979 -0.01109 -0.02082 -2.74758 D88 -0.74789 0.00090 -0.00826 -0.00616 -0.01448 -0.76237 D89 -0.72803 0.00083 -0.01525 -0.01185 -0.02715 -0.75518 D90 1.42824 -0.00018 -0.01110 -0.01571 -0.02681 1.40143 D91 -2.87608 0.00044 -0.00957 -0.01077 -0.02046 -2.89654 D92 0.56401 0.00094 -0.00738 -0.00006 -0.00743 0.55657 D93 -1.50749 0.00072 -0.00020 0.00415 0.00398 -1.50351 D94 2.78063 0.00036 0.00147 0.00227 0.00389 2.78452 D95 2.56119 -0.00029 -0.01068 -0.01177 -0.02255 2.53864 D96 0.48969 -0.00051 -0.00350 -0.00757 -0.01113 0.47856 D97 -1.50537 -0.00087 -0.00182 -0.00944 -0.01123 -1.51660 D98 -1.63044 0.00055 -0.01353 -0.00900 -0.02267 -1.65311 D99 2.58125 0.00033 -0.00636 -0.00480 -0.01126 2.56999 D100 0.58619 -0.00003 -0.00468 -0.00667 -0.01135 0.57484 D101 3.12300 0.00036 0.00009 0.00619 0.00628 3.12928 D102 -0.02297 0.00015 -0.00125 0.00257 0.00133 -0.02164 D103 -0.01680 0.00031 0.00180 0.00610 0.00790 -0.00890 D104 3.12041 0.00011 0.00047 0.00247 0.00295 3.12336 D105 -0.01737 -0.00014 -0.00035 -0.00173 -0.00207 -0.01945 D106 3.12876 0.00007 0.00104 0.00204 0.00308 3.13184 D107 3.13710 -0.00023 -0.00036 -0.00394 -0.00429 3.13281 D108 0.00005 -0.00002 0.00103 -0.00018 0.00086 0.00091 Item Value Threshold Converged? Maximum Force 0.011332 0.002500 NO RMS Force 0.001832 0.001667 NO Maximum Displacement 0.691218 0.010000 NO RMS Displacement 0.209447 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.926837 0.000000 3 P 2.897573 5.462404 0.000000 4 O 1.608186 1.634233 3.841259 0.000000 5 O 1.637376 4.067130 1.610700 2.470136 0.000000 6 O 3.787456 1.585593 5.918306 2.446360 4.801144 7 O 1.591086 3.580554 3.049363 2.485790 2.556191 8 O 3.069641 1.593237 5.905626 2.545576 4.596937 9 O 4.007564 6.526819 1.583254 4.918106 2.481387 10 O 3.735648 5.681120 1.589410 4.110875 2.513534 11 O 8.716339 6.901002 9.799933 7.436922 9.247047 12 O 7.804801 5.443167 9.283246 6.271047 8.350884 13 O 6.342972 4.466421 8.073614 5.239993 7.317843 14 O 1.471582 3.427256 3.829698 2.624454 2.589603 15 O 3.903973 1.473110 6.302716 2.604953 4.778855 16 O 3.215035 5.965768 1.486878 4.466650 2.593547 17 O 8.792943 6.381504 10.898697 7.623720 9.948669 18 O 11.254151 9.584043 13.216010 10.587222 12.574403 19 N 8.487095 6.666348 10.178652 7.514628 9.535659 20 N 9.823851 7.809416 11.871934 8.925086 11.087594 21 C 5.195642 2.616302 7.284946 3.771946 6.155055 22 C 7.667934 5.851626 9.188200 6.572183 8.553425 23 C 6.064873 3.897287 7.764565 4.712117 6.877616 24 C 8.378230 6.277446 9.856061 7.080054 9.133762 25 C 7.507322 5.123799 9.191906 6.077395 8.275599 26 C 8.917552 6.791423 10.901935 7.888953 10.089727 27 C 10.325977 8.620198 12.224118 9.587285 11.586651 28 C 8.949672 7.491565 10.465593 8.173017 9.993575 29 C 9.830472 8.401834 11.453122 9.154182 10.976604 30 H 2.151067 4.527555 2.778557 3.357033 2.736138 31 H 3.264574 2.156985 6.161608 2.987046 4.771639 32 H 4.215987 6.123858 2.141719 4.621098 3.237212 33 H 4.336568 7.035134 2.142098 5.463888 2.997858 34 H 9.476521 7.557124 10.531014 8.132309 9.951606 35 H 8.735599 6.288174 10.235247 7.187830 9.285995 36 H 10.292709 8.133038 12.490781 9.370320 11.612422 37 H 5.503958 2.810576 7.513235 3.953509 6.295046 38 H 5.636882 2.943886 7.978148 4.346926 6.791565 39 H 7.794542 6.326200 8.998586 6.799810 8.549069 40 H 5.844524 4.051705 7.174358 4.500817 6.422782 41 H 9.333193 7.102356 10.914668 8.028489 10.153796 42 H 7.823930 5.221810 9.772288 6.407154 8.741010 43 H 8.737707 7.551955 9.979384 8.025656 9.655548 44 H 10.345027 9.158049 11.820263 9.795038 11.465425 6 7 8 9 10 6 O 0.000000 7 O 3.859248 0.000000 8 O 2.486647 3.443909 0.000000 9 O 7.167112 4.513114 7.050351 0.000000 10 O 5.781871 3.673218 6.417202 2.474393 0.000000 11 O 5.376694 8.258336 7.696178 11.068645 8.879078 12 O 4.271964 7.865487 6.516844 10.359461 8.551680 13 O 2.946571 5.805411 4.794391 9.489184 7.627523 14 O 4.637813 2.639397 3.100631 4.603072 4.971602 15 O 2.622926 4.884572 2.610317 7.112901 6.508178 16 O 6.343271 2.781084 6.048045 2.614825 2.616311 17 O 5.198921 8.437594 6.445315 12.266154 10.564436 18 O 8.472095 10.395819 9.028895 14.751537 13.041278 19 N 5.230612 7.754989 6.702742 11.656385 9.712226 20 N 6.633899 9.168571 7.504396 13.350069 11.616635 21 C 1.444040 5.288806 3.441473 8.486877 7.014431 22 C 4.309469 7.031172 6.197738 10.613471 8.591055 23 C 2.402601 5.848232 4.663527 9.048526 7.236069 24 C 4.781568 7.968658 6.900712 11.171325 9.137293 25 C 3.777955 7.370260 5.908882 10.414838 8.579343 26 C 5.517063 8.348280 6.715689 12.345136 10.557677 27 C 7.421300 9.481070 8.195441 13.753974 11.976260 28 C 6.075253 8.001429 7.369670 11.998615 10.011017 29 C 7.089388 8.839465 8.073110 13.006904 11.106185 30 H 4.835814 0.982305 4.284798 4.208485 3.626608 31 H 3.357127 3.910504 0.974055 7.157846 6.853111 32 H 6.027038 3.775768 6.758754 3.160121 0.971531 33 H 7.775174 4.822121 7.381571 0.972354 3.308294 34 H 6.087171 9.105670 8.430094 11.739008 9.559566 35 H 5.170092 8.819479 7.324031 11.284730 9.487444 36 H 7.078772 9.743366 7.770521 13.939002 12.302291 37 H 2.084470 5.859014 3.934967 8.567330 7.197719 38 H 2.083535 5.705292 3.310173 9.203212 7.858303 39 H 4.751572 7.008238 6.712833 10.442126 8.283639 40 H 2.569221 5.602074 5.025743 8.426954 6.469466 41 H 5.662864 8.932487 7.631776 12.234158 10.224490 42 H 4.038243 7.756236 5.829175 10.993812 9.301155 43 H 6.089593 7.686970 7.522826 11.516071 9.429831 44 H 7.864311 9.233041 8.760146 13.392895 11.480493 11 12 13 14 15 11 O 0.000000 12 O 2.816041 0.000000 13 O 3.250264 3.556960 0.000000 14 O 9.856514 8.750654 7.264053 0.000000 15 O 7.407020 5.431723 5.323366 4.133192 0.000000 16 O 10.216754 9.970750 8.242658 3.959020 7.013124 17 O 4.270266 4.262832 3.040890 9.409027 6.788271 18 O 7.404716 8.559835 6.071465 11.744359 10.394531 19 N 3.528604 4.823501 2.350690 9.323284 7.475289 20 N 5.556048 6.346141 4.194133 10.386858 8.476886 21 C 4.549061 3.097761 2.412450 5.949797 3.049364 22 C 2.378442 3.663092 1.412390 8.642724 6.631033 23 C 3.082981 2.387924 1.431928 7.023243 4.473575 24 C 1.415190 2.524977 2.398875 9.370055 6.756394 25 C 2.471366 1.408591 2.336769 8.409554 5.383452 26 C 4.321209 4.982363 2.974909 9.584415 7.420126 27 C 6.224710 7.428553 4.902248 10.910750 9.447712 28 C 4.375970 6.073137 3.293819 9.801616 8.462932 29 C 5.621591 7.228920 4.439686 10.561412 9.374634 30 H 9.049227 8.792129 6.644359 2.938634 5.787533 31 H 8.598784 7.251521 5.720623 2.850205 2.734599 32 H 8.733024 8.717512 7.545456 5.495380 7.088896 33 H 11.871988 11.165841 10.129421 4.670682 7.634329 34 H 0.965094 2.849142 4.098569 10.607604 7.918993 35 H 3.072383 0.968841 4.263333 9.639876 6.159617 36 H 6.247310 6.719745 4.871723 10.747709 8.673726 37 H 4.841059 2.772104 3.342583 6.217176 2.717644 38 H 5.036678 3.659493 2.567766 6.180682 3.311395 39 H 2.300233 4.218320 2.071218 8.884951 7.219502 40 H 2.945361 2.515625 2.090924 6.969713 4.678982 41 H 2.085870 3.091643 3.201707 10.254612 7.493902 42 H 3.358237 2.089373 2.696668 8.565740 5.357970 43 H 4.213321 6.198286 3.403853 9.702930 8.611775 44 H 6.391659 8.182427 5.293314 11.083136 10.214686 16 17 18 19 20 16 O 0.000000 17 O 11.060328 0.000000 18 O 12.878476 4.569583 0.000000 19 N 10.166914 2.309395 4.061876 0.000000 20 N 11.760278 2.285993 2.285068 2.338741 0.000000 21 C 7.762928 4.080840 7.890813 4.541088 5.841674 22 C 9.335014 2.787639 5.522036 1.463730 3.688949 23 C 8.188092 3.558104 7.301334 3.516310 5.246932 24 C 10.207959 2.873404 6.407514 2.559299 4.375722 25 C 9.683362 2.993389 7.201675 3.483586 4.999991 26 C 10.922298 1.219208 3.595030 1.403765 1.384714 27 C 11.960378 3.615944 1.218127 2.846505 1.409405 28 C 10.278693 3.553164 3.576444 1.386648 2.680559 29 C 11.149731 4.070147 2.396607 2.408102 2.387376 30 H 2.070226 9.298648 10.983708 8.493123 9.895955 31 H 6.310093 7.158866 9.693962 7.574553 8.214384 32 H 2.639991 10.548686 12.763027 9.495242 11.450731 33 H 2.685268 12.869656 15.191068 12.262399 13.871239 34 H 11.025635 4.672496 7.923642 4.228903 6.053466 35 H 10.937947 4.363566 8.705483 5.159359 6.480711 36 H 12.403997 2.471330 2.484754 3.245227 1.015472 37 H 8.173057 4.656861 8.767020 5.379672 6.630555 38 H 8.335381 3.503323 7.245647 4.327004 5.211408 39 H 9.097745 3.833917 5.934632 2.056778 4.394530 40 H 7.684872 4.552444 8.095067 4.158449 6.128592 41 H 11.241564 2.529667 5.987555 2.619964 3.959113 42 H 10.221912 2.300377 6.791967 3.514278 4.519096 43 H 9.770622 4.385577 4.512793 2.081117 3.762544 44 H 11.404336 5.152582 2.697685 3.393100 3.375684 21 22 23 24 25 21 C 0.000000 22 C 3.618368 0.000000 23 C 1.509540 2.320955 0.000000 24 C 3.757493 1.556571 2.398156 0.000000 25 C 2.532732 2.427935 1.530021 1.558514 0.000000 26 C 4.624702 2.464820 3.916356 3.062273 3.623429 27 C 6.821913 4.306413 6.140955 5.236377 6.064321 28 C 5.630835 2.468942 4.611287 3.718130 4.774278 29 C 6.653217 3.727845 5.782585 4.879478 5.889605 30 H 6.260320 7.815193 6.762425 8.813882 8.290059 31 H 4.221904 7.117732 5.537617 7.771882 6.708021 32 H 7.244198 8.414641 7.301232 9.053651 8.656814 33 H 9.135446 11.287105 9.758848 11.917286 11.158919 34 H 5.148062 3.220084 3.768399 1.957563 2.848885 35 H 3.911850 4.153529 3.236784 2.786841 1.949998 36 H 6.205802 4.486572 5.784077 4.986061 5.426863 37 H 1.093537 4.380224 2.136807 4.162495 2.706310 38 H 1.095558 3.738094 2.141152 3.989249 2.847802 39 H 4.302846 1.095971 2.922712 2.148746 3.199050 40 H 2.146181 2.778145 1.099893 2.787160 2.158617 41 H 4.522735 2.210449 3.320804 1.094278 2.211445 42 H 2.648010 2.863386 2.148221 2.163185 1.095657 43 H 5.811486 2.579856 4.681251 3.882357 5.005994 44 H 7.554812 4.595751 6.670765 5.796305 6.865211 26 27 28 29 30 26 C 0.000000 27 C 2.519930 0.000000 28 C 2.426062 2.432987 0.000000 29 C 2.851012 1.460121 1.347143 0.000000 30 H 9.137393 10.107889 8.621279 9.408195 0.000000 31 H 7.487407 8.925637 8.251040 8.890585 4.645861 32 H 10.434917 11.706850 9.671554 10.748419 3.627407 33 H 12.923445 14.236501 12.559267 13.508561 4.372406 34 H 4.852446 6.784540 5.110247 6.282539 9.912002 35 H 5.172932 7.618933 6.440530 7.527596 9.750678 36 H 2.031990 2.070278 3.695692 3.310131 10.493957 37 H 5.378236 7.704613 6.551658 7.595037 6.837524 38 H 4.118537 6.260013 5.442127 6.296987 6.662652 39 H 3.338667 4.727710 2.485994 3.832079 7.712288 40 H 4.800955 6.904050 5.091233 6.356456 6.476185 41 H 2.779004 4.893967 3.787250 4.751040 9.782089 42 H 3.219549 5.738084 4.889350 5.827778 8.696522 43 H 3.363736 3.439342 1.085196 2.134949 8.246268 44 H 3.933482 2.188561 2.127810 1.082709 9.710464 31 32 33 34 35 31 H 0.000000 32 H 7.274751 0.000000 33 H 7.398536 3.869174 0.000000 34 H 9.302723 9.448585 12.569992 0.000000 35 H 8.022601 9.656189 12.097575 2.818245 0.000000 36 H 8.396564 12.191763 14.442876 6.662005 6.769852 37 H 4.566776 7.538429 9.255443 5.276605 3.528894 38 H 4.015172 8.076554 9.781162 5.623479 4.315484 39 H 7.668219 8.000312 11.131057 3.221561 4.745856 40 H 5.915089 6.508878 9.194908 3.643411 3.449837 41 H 8.464586 10.140503 12.969448 2.244421 3.026332 42 H 6.550314 9.420567 11.690996 3.645051 2.320061 43 H 8.445994 9.013545 12.093061 5.012132 6.644921 44 H 9.574398 11.045777 13.860845 7.064092 8.505312 36 37 38 39 40 36 H 0.000000 37 H 6.914296 0.000000 38 H 5.450360 1.792814 0.000000 39 H 5.289503 5.059259 4.591983 0.000000 40 H 6.746097 2.538768 3.046761 2.994414 0.000000 41 H 4.463917 4.876940 4.553536 2.858574 3.841855 42 H 4.766176 2.809059 2.542175 3.836676 3.046179 43 H 4.777007 6.733885 5.810374 2.127901 4.931366 44 H 4.219965 8.528577 7.237518 4.504787 7.154405 41 42 43 44 41 H 0.000000 42 H 2.373902 0.000000 43 H 4.157788 5.339024 0.000000 44 H 5.705933 6.868251 2.499987 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.872781 -0.621483 0.858902 2 15 0 1.517352 0.846928 1.787393 3 15 0 5.707766 -0.644348 -1.383471 4 8 0 2.793178 0.569219 0.804610 5 8 0 5.033692 0.037531 -0.089247 6 8 0 0.357959 0.781371 0.707756 7 8 0 3.187521 -1.730096 -0.053761 8 8 0 1.337788 -0.519417 2.586932 9 8 0 7.175929 -0.053467 -1.338174 10 8 0 5.056886 0.144088 -2.600413 11 8 0 -3.573197 2.231181 -2.661650 12 8 0 -2.430803 3.748987 -0.582879 13 8 0 -2.271630 0.196901 -0.486369 14 8 0 4.374496 -1.002873 2.188705 15 8 0 1.643515 2.072924 2.594283 16 8 0 5.582869 -2.125729 -1.410305 17 8 0 -4.824276 0.650347 1.102780 18 8 0 -7.051076 -3.326843 0.779651 19 7 0 -4.453334 -0.625275 -0.786266 20 7 0 -5.924614 -1.341499 0.884681 21 6 0 -0.847811 1.548179 0.916023 22 6 0 -3.431654 0.296130 -1.285957 23 6 0 -1.683226 1.494132 -0.340111 24 6 0 -3.841094 1.796853 -1.341668 25 6 0 -2.881231 2.444942 -0.298783 26 6 0 -5.032537 -0.368530 0.466396 27 6 0 -6.251300 -2.565009 0.266035 28 6 0 -4.691251 -1.821261 -1.446422 29 6 0 -5.540802 -2.763784 -0.993978 30 1 0 3.837588 -2.411116 -0.334022 31 1 0 1.847059 -0.526958 3.417214 32 1 0 4.709881 -0.468055 -3.270295 33 1 0 7.807624 -0.690199 -0.962666 34 1 0 -4.045379 3.056680 -2.825972 35 1 0 -3.173348 4.363784 -0.486411 36 1 0 -6.364364 -1.159268 1.781674 37 1 0 -0.589897 2.588234 1.134175 38 1 0 -1.413605 1.120087 1.750805 39 1 0 -3.220311 -0.015276 -2.315283 40 1 0 -1.057616 1.737133 -1.211504 41 1 0 -4.891437 1.942036 -1.071212 42 1 0 -3.354489 2.370297 0.686569 43 1 0 -4.138290 -1.934106 -2.373325 44 1 0 -5.713642 -3.685219 -1.535590 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2270292 0.0516690 0.0503120 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3637.9047920084 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.15124528 A.U. after 16 cycles Convg = 0.6018D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011610525 RMS 0.001857410 Step number 16 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00101 0.00248 0.00492 0.00622 0.01301 Eigenvalues --- 0.01592 0.02057 0.02188 0.02486 0.02537 Eigenvalues --- 0.02599 0.02654 0.02671 0.02756 0.02799 Eigenvalues --- 0.02849 0.03075 0.03375 0.03837 0.04229 Eigenvalues --- 0.04479 0.05098 0.05192 0.05284 0.05318 Eigenvalues --- 0.05380 0.05422 0.05457 0.05483 0.05509 Eigenvalues --- 0.05571 0.05721 0.05878 0.05993 0.06058 Eigenvalues --- 0.06498 0.06873 0.07907 0.08623 0.10032 Eigenvalues --- 0.11574 0.12990 0.13466 0.13612 0.13846 Eigenvalues --- 0.14197 0.14724 0.14765 0.14957 0.15502 Eigenvalues --- 0.15560 0.15987 0.15998 0.16003 0.16006 Eigenvalues --- 0.16016 0.16045 0.16085 0.16251 0.16301 Eigenvalues --- 0.16666 0.17697 0.18331 0.19824 0.20479 Eigenvalues --- 0.21402 0.21584 0.21690 0.21767 0.21962 Eigenvalues --- 0.22102 0.22381 0.22751 0.23548 0.24138 Eigenvalues --- 0.24511 0.24746 0.25020 0.25243 0.25582 Eigenvalues --- 0.25647 0.27231 0.27782 0.27998 0.33626 Eigenvalues --- 0.33889 0.33985 0.34297 0.34315 0.34805 Eigenvalues --- 0.37131 0.38185 0.38940 0.41693 0.42454 Eigenvalues --- 0.47047 0.48264 0.48501 0.49352 0.51029 Eigenvalues --- 0.51271 0.51554 0.54842 0.54982 0.57787 Eigenvalues --- 0.60543 0.61049 0.63152 0.65422 0.76940 Eigenvalues --- 0.77125 0.77169 0.80385 0.91842 0.93088 Eigenvalues --- 0.93486 0.94487 0.95171 0.95541 0.97051 Eigenvalues --- 0.98431 0.98811 0.99964 1.00114 1.00345 Eigenvalues --- 1.032691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.928 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.91351 -0.91351 Cosine: 0.928 > 0.500 Length: 1.078 GDIIS step was calculated using 2 of the last 16 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.628 Iteration 1 RMS(Cart)= 0.20127576 RMS(Int)= 0.02641650 Iteration 2 RMS(Cart)= 0.03178228 RMS(Int)= 0.00352985 Iteration 3 RMS(Cart)= 0.00356415 RMS(Int)= 0.00017113 Iteration 4 RMS(Cart)= 0.00005815 RMS(Int)= 0.00016042 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03903 -0.00055 0.00130 0.00299 0.00428 3.04331 R2 3.09419 0.00297 0.00441 0.00780 0.01221 3.10640 R3 3.00672 0.00522 -0.00088 0.00526 0.00438 3.01110 R4 2.78089 0.00035 0.00080 0.00082 0.00163 2.78252 R5 3.08825 0.00566 0.00203 0.00764 0.00967 3.09792 R6 2.99634 0.00465 0.00180 0.00708 0.00889 3.00522 R7 3.01078 0.01125 -0.00243 0.00808 0.00565 3.01643 R8 2.78377 0.00025 0.00085 0.00091 0.00176 2.78553 R9 3.04378 0.00600 -0.00229 0.00490 0.00261 3.04639 R10 2.99192 0.01161 -0.00119 0.00979 0.00861 3.00052 R11 3.00355 0.00737 0.00160 0.00889 0.01049 3.01404 R12 2.80979 -0.00103 0.00256 0.00104 0.00360 2.81339 R13 2.72884 0.00320 0.00044 0.00446 0.00490 2.73374 R14 1.85629 0.00000 0.00359 0.00407 0.00766 1.86395 R15 1.84070 -0.00067 0.00134 0.00197 0.00331 1.84401 R16 1.83748 -0.00054 0.00116 0.00192 0.00308 1.84056 R17 1.83593 -0.00030 0.00136 0.00239 0.00376 1.83968 R18 2.67432 0.00266 -0.00103 0.00161 0.00058 2.67490 R19 1.82376 0.00244 0.00043 0.00365 0.00409 1.82785 R20 2.66185 0.00343 -0.00117 0.00494 0.00376 2.66562 R21 1.83084 0.00058 0.00153 0.00128 0.00281 1.83366 R22 2.66903 0.00161 -0.00192 0.00043 -0.00164 2.66739 R23 2.70595 0.00034 -0.00004 0.00061 0.00044 2.70639 R24 2.30397 0.00160 -0.00103 -0.00030 -0.00134 2.30263 R25 2.30193 0.00102 -0.00021 -0.00009 -0.00030 2.30163 R26 2.76605 0.00175 -0.00265 -0.00184 -0.00449 2.76156 R27 2.65273 0.00058 0.00158 0.00176 0.00335 2.65608 R28 2.62039 -0.00131 0.00038 -0.00086 -0.00048 2.61991 R29 2.61673 -0.00222 0.00191 0.00041 0.00233 2.61906 R30 2.66339 0.00146 0.00057 0.00373 0.00431 2.66770 R31 1.91896 -0.00098 0.00089 0.00071 0.00160 1.92057 R32 2.85262 0.00052 0.00030 0.00042 0.00072 2.85334 R33 2.06649 -0.00007 -0.00051 -0.00016 -0.00067 2.06582 R34 2.07030 -0.00034 -0.00016 -0.00086 -0.00102 2.06928 R35 2.94149 -0.00065 -0.00141 -0.00284 -0.00423 2.93726 R36 2.07109 0.00016 0.00060 0.00081 0.00141 2.07250 R37 2.89132 0.00140 -0.00109 0.00324 0.00223 2.89355 R38 2.07850 -0.00035 0.00028 -0.00054 -0.00026 2.07824 R39 2.94516 -0.00293 0.00196 -0.00745 -0.00534 2.93982 R40 2.06789 0.00028 0.00100 0.00197 0.00297 2.07085 R41 2.07049 -0.00065 0.00196 0.00089 0.00285 2.07334 R42 2.75923 -0.00287 0.00219 0.00050 0.00269 2.76191 R43 2.54573 0.00089 -0.00038 0.00042 0.00003 2.54576 R44 2.05072 -0.00048 0.00100 0.00118 0.00218 2.05290 R45 2.04602 -0.00076 0.00090 0.00081 0.00171 2.04773 A1 1.72989 0.00096 -0.00331 0.00182 -0.00151 1.72838 A2 1.77971 0.00006 -0.00054 -0.00334 -0.00390 1.77581 A3 2.03899 -0.00103 0.00079 -0.00134 -0.00056 2.03843 A4 1.82724 -0.00124 -0.00258 -0.00518 -0.00776 1.81947 A5 1.96694 0.00042 0.00124 0.00031 0.00156 1.96850 A6 2.07670 0.00080 0.00299 0.00643 0.00943 2.08613 A7 1.72576 0.00050 -0.00360 -0.00207 -0.00567 1.72009 A8 1.81733 -0.00079 -0.00398 -0.00343 -0.00741 1.80992 A9 1.98664 -0.00010 0.00499 0.00181 0.00681 1.99345 A10 1.79654 -0.00048 0.00312 -0.00117 0.00192 1.79846 A11 2.06008 0.00016 -0.00214 0.00001 -0.00213 2.05795 A12 2.03589 0.00058 0.00063 0.00351 0.00415 2.04004 A13 1.77940 0.00208 0.00244 0.00783 0.01026 1.78966 A14 1.80682 -0.00065 0.00340 -0.00128 0.00213 1.80895 A15 1.98354 -0.00136 -0.00089 -0.00494 -0.00585 1.97769 A16 1.78904 -0.00095 -0.00160 -0.00491 -0.00652 1.78252 A17 2.03783 0.00030 0.00100 0.00287 0.00386 2.04169 A18 2.03309 0.00068 -0.00346 0.00088 -0.00259 2.03051 A19 2.25184 -0.00218 0.00143 0.00312 0.00455 2.25639 A20 2.20386 -0.00284 0.00308 0.00124 0.00432 2.20818 A21 2.08334 0.00085 0.00391 0.00286 0.00677 2.09011 A22 1.94088 -0.00003 -0.00634 -0.00364 -0.00998 1.93090 A23 1.95570 -0.00048 -0.00298 -0.00518 -0.00816 1.94754 A24 1.94883 0.00022 -0.00011 -0.00138 -0.00149 1.94733 A25 1.94082 -0.00030 -0.00310 -0.00519 -0.00829 1.93253 A26 1.90573 -0.00150 -0.00134 -0.00557 -0.00691 1.89882 A27 1.89896 -0.00020 0.00085 0.00256 0.00341 1.90238 A28 1.90887 -0.00147 -0.00634 -0.01081 -0.01856 1.89031 A29 2.06861 0.00744 -0.00328 0.00355 0.00023 2.06884 A30 2.09459 -0.00599 0.00266 -0.00258 0.00005 2.09464 A31 2.10806 -0.00142 0.00141 0.00065 0.00198 2.11005 A32 2.24812 0.00036 0.00042 0.00098 0.00136 2.24948 A33 2.00393 0.00002 -0.00076 -0.00033 -0.00111 2.00282 A34 2.02989 -0.00037 0.00006 -0.00073 -0.00068 2.02921 A35 1.89978 -0.00099 -0.00334 -0.00543 -0.00877 1.89101 A36 1.91440 -0.00002 0.00183 -0.00136 0.00049 1.91488 A37 1.91095 0.00016 0.00178 0.00092 0.00270 1.91365 A38 1.90772 0.00051 0.00228 0.00373 0.00601 1.91373 A39 1.91161 0.00064 -0.00132 0.00351 0.00219 1.91380 A40 1.91924 -0.00031 -0.00126 -0.00140 -0.00267 1.91657 A41 1.91324 -0.00116 -0.00019 0.00070 0.00069 1.91393 A42 1.87972 -0.00025 0.00052 0.00045 0.00022 1.87995 A43 1.93195 0.00014 0.00305 -0.00083 0.00247 1.93442 A44 2.02142 0.00422 -0.00449 0.00615 0.00208 2.02350 A45 1.85080 -0.00224 0.00163 -0.00329 -0.00180 1.84900 A46 1.86612 -0.00078 -0.00017 -0.00350 -0.00365 1.86247 A47 1.92287 -0.00061 -0.00142 -0.00573 -0.00687 1.91599 A48 1.81728 0.00120 -0.00428 -0.00421 -0.00908 1.80820 A49 1.93152 -0.00077 0.00064 0.00167 0.00243 1.93395 A50 1.96991 0.00028 0.00458 0.00642 0.01137 1.98128 A51 1.91406 0.00061 0.00019 0.00322 0.00325 1.91731 A52 1.90654 -0.00074 0.00015 -0.00169 -0.00163 1.90490 A53 1.85405 -0.00156 -0.01087 -0.01466 -0.02535 1.82870 A54 1.96051 -0.00064 0.01000 -0.00004 0.00987 1.97038 A55 1.95143 0.00062 -0.00043 0.00063 -0.00006 1.95137 A56 1.78745 0.00186 -0.00055 0.00091 -0.00007 1.78739 A57 1.95147 0.00004 -0.00055 0.00863 0.00819 1.95966 A58 1.95045 -0.00030 0.00186 0.00386 0.00587 1.95632 A59 1.89598 0.00184 -0.00562 0.01228 0.00690 1.90288 A60 2.03416 -0.00146 0.00350 -0.01038 -0.00673 2.02742 A61 1.96338 -0.00054 0.00002 -0.00334 -0.00348 1.95990 A62 1.77802 -0.00099 -0.00212 -0.00597 -0.00867 1.76935 A63 1.89670 0.00047 -0.00056 0.00275 0.00231 1.89901 A64 1.88329 0.00077 0.00431 0.00529 0.00975 1.89304 A65 2.15094 0.00166 -0.00003 -0.00027 -0.00035 2.15059 A66 2.14072 -0.00210 0.00135 0.00165 0.00295 2.14367 A67 1.98981 0.00054 -0.00121 -0.00042 -0.00170 1.98811 A68 2.10602 -0.00009 0.00052 -0.00012 0.00041 2.10643 A69 2.21205 0.00048 -0.00022 0.00128 0.00107 2.21312 A70 1.96511 -0.00039 -0.00031 -0.00116 -0.00150 1.96361 A71 2.15526 0.00114 -0.00048 0.00123 0.00071 2.15597 A72 1.99204 0.00003 -0.00026 0.00083 0.00059 1.99263 A73 2.13584 -0.00117 0.00076 -0.00204 -0.00127 2.13457 A74 2.09607 -0.00015 0.00048 0.00024 0.00068 2.09675 A75 2.05993 0.00056 -0.00107 0.00062 -0.00044 2.05948 A76 2.12715 -0.00041 0.00057 -0.00090 -0.00032 2.12683 D1 -2.84500 0.00031 0.07890 0.06483 0.14373 -2.70126 D2 1.56626 0.00134 0.08264 0.07054 0.15317 1.71943 D3 -0.72845 0.00096 0.07853 0.06580 0.14433 -0.58412 D4 -2.20790 -0.00092 -0.08355 -0.04127 -0.12484 -2.33274 D5 -0.37489 -0.00085 -0.08580 -0.04546 -0.13124 -0.50613 D6 1.90706 -0.00048 -0.08305 -0.04095 -0.12400 1.78306 D7 2.84773 -0.00075 -0.02281 -0.03080 -0.05360 2.79413 D8 1.05203 -0.00144 -0.01838 -0.03025 -0.04865 1.00339 D9 -1.16388 -0.00150 -0.02001 -0.03085 -0.05085 -1.21473 D10 -2.09781 -0.00002 -0.09326 -0.05422 -0.14751 -2.24533 D11 -0.25059 -0.00056 -0.09202 -0.05690 -0.14889 -0.39948 D12 1.98476 -0.00049 -0.09089 -0.05380 -0.14468 1.84008 D13 -2.63558 -0.00096 0.07383 0.03239 0.10621 -2.52937 D14 1.78330 -0.00015 0.07832 0.03687 0.11518 1.89848 D15 -0.48674 -0.00062 0.07628 0.03314 0.10943 -0.37731 D16 1.58358 -0.00117 0.03131 0.00088 0.03220 1.61578 D17 -2.90588 -0.00102 0.02727 -0.00270 0.02456 -2.88132 D18 -0.62118 -0.00080 0.02755 -0.00111 0.02645 -0.59473 D19 -2.58237 -0.00046 0.10860 0.08548 0.19410 -2.38827 D20 1.84775 0.00009 0.10858 0.08866 0.19723 2.04498 D21 -0.37418 0.00057 0.11102 0.09163 0.20264 -0.17154 D22 1.75032 -0.00072 0.03011 0.00132 0.03147 1.78179 D23 -2.66599 -0.00107 0.03399 0.00086 0.03484 -2.63114 D24 -0.42203 -0.00075 0.02881 -0.00005 0.02873 -0.39330 D25 -2.27480 0.00108 0.06199 0.03848 0.10047 -2.17433 D26 2.16263 -0.00066 0.05886 0.03202 0.09090 2.25353 D27 -0.08430 -0.00074 0.06125 0.03167 0.09290 0.00861 D28 2.98221 -0.00027 -0.00468 -0.00990 -0.01458 2.96763 D29 0.89571 -0.00029 -0.00654 -0.01035 -0.01689 0.87882 D30 -1.21179 0.00001 -0.00724 -0.00835 -0.01560 -1.22738 D31 2.84645 0.00132 0.19571 0.22403 0.42012 -3.01662 D32 -1.49597 0.00236 0.19390 0.21698 0.41055 -1.08541 D33 0.71319 0.00193 0.20392 0.22265 0.42651 1.13970 D34 -3.06184 0.00072 -0.13933 0.01523 -0.12436 3.09699 D35 1.22681 0.00156 -0.13481 0.02037 -0.11418 1.11263 D36 -0.96131 0.00222 -0.14386 0.02488 -0.11899 -1.08030 D37 -2.49802 -0.00418 -0.02989 -0.03645 -0.06613 -2.56415 D38 -0.28482 0.00017 -0.03530 -0.02798 -0.06291 -0.34773 D39 1.74953 -0.00083 -0.03355 -0.03237 -0.06581 1.68372 D40 2.72207 0.00027 0.03340 0.03341 0.06668 2.78875 D41 0.60521 -0.00044 0.03122 0.03123 0.06201 0.66721 D42 -1.44135 0.00012 0.03312 0.03474 0.06778 -1.37357 D43 1.18191 0.00143 -0.01224 0.00253 -0.01000 1.17192 D44 -0.94872 -0.00038 -0.00950 -0.00308 -0.01236 -0.96108 D45 -3.01511 -0.00030 -0.00779 0.00002 -0.00772 -3.02284 D46 -1.79569 0.00134 -0.01757 -0.00857 -0.02641 -1.82210 D47 2.35686 -0.00047 -0.01484 -0.01417 -0.02877 2.32809 D48 0.29047 -0.00039 -0.01313 -0.01107 -0.02414 0.26633 D49 0.12824 -0.00024 -0.00353 -0.00842 -0.01193 0.11631 D50 -3.07477 0.00136 -0.00149 0.00869 0.00719 -3.06758 D51 3.10453 -0.00058 0.00196 0.00245 0.00445 3.10898 D52 -0.09848 0.00102 0.00400 0.01956 0.02357 -0.07491 D53 3.05186 0.00029 0.00158 -0.00123 0.00037 3.05223 D54 -0.09960 0.00034 0.00276 0.00115 0.00393 -0.09567 D55 0.07802 -0.00063 -0.00341 -0.01284 -0.01627 0.06175 D56 -3.07344 -0.00058 -0.00222 -0.01046 -0.01271 -3.08615 D57 -3.12703 0.00093 0.00176 0.00413 0.00592 -3.12111 D58 0.07557 -0.00081 -0.00021 -0.01279 -0.01299 0.06258 D59 -0.04162 0.00107 -0.00539 0.00232 -0.00304 -0.04466 D60 -3.12220 -0.00067 -0.00736 -0.01460 -0.02195 3.13904 D61 3.12203 0.00015 -0.00316 -0.00005 -0.00319 3.11883 D62 -0.02274 0.00025 -0.00402 -0.00159 -0.00559 -0.02833 D63 0.03732 0.00000 0.00410 0.00178 0.00589 0.04321 D64 -3.10745 0.00010 0.00323 0.00023 0.00349 -3.10396 D65 1.26894 -0.00068 -0.00175 0.01918 0.01764 1.28658 D66 -2.99114 0.00059 -0.00518 0.01415 0.00878 -2.98236 D67 -0.86119 0.00027 -0.00174 0.01871 0.01696 -0.84423 D68 -2.92359 -0.00100 -0.00016 0.01648 0.01652 -2.90707 D69 -0.90048 0.00028 -0.00359 0.01145 0.00766 -0.89282 D70 1.22946 -0.00004 -0.00015 0.01601 0.01584 1.24531 D71 -0.81984 -0.00067 -0.00110 0.01924 0.01834 -0.80149 D72 1.20328 0.00061 -0.00454 0.01421 0.00948 1.21276 D73 -2.94996 0.00029 -0.00110 0.01877 0.01766 -2.93230 D74 1.91557 -0.00046 0.03143 0.00702 0.03846 1.95403 D75 -0.14366 0.00006 0.02489 0.01258 0.03759 -0.10607 D76 -2.23438 -0.00070 0.02329 0.00332 0.02667 -2.20772 D77 -2.21928 0.00076 0.02844 0.01257 0.04100 -2.17827 D78 2.00469 0.00128 0.02190 0.01813 0.04013 2.04481 D79 -0.08604 0.00052 0.02030 0.00887 0.02921 -0.05683 D80 -0.16135 -0.00008 0.02767 0.00963 0.03739 -0.12396 D81 -2.22058 0.00043 0.02113 0.01519 0.03652 -2.18406 D82 1.97188 -0.00032 0.01953 0.00593 0.02560 1.99748 D83 -2.81897 0.00165 -0.01409 -0.01333 -0.02733 -2.84630 D84 -0.66237 0.00030 -0.01390 -0.02276 -0.03658 -0.69895 D85 1.32285 0.00089 -0.01026 -0.01854 -0.02879 1.29405 D86 1.37900 0.00149 -0.01213 -0.00716 -0.01926 1.35974 D87 -2.74758 0.00014 -0.01194 -0.01659 -0.02851 -2.77610 D88 -0.76237 0.00072 -0.00830 -0.01237 -0.02073 -0.78310 D89 -0.75518 0.00105 -0.01557 -0.01444 -0.03006 -0.78524 D90 1.40143 -0.00029 -0.01538 -0.02386 -0.03931 1.36211 D91 -2.89654 0.00029 -0.01173 -0.01964 -0.03153 -2.92807 D92 0.55657 0.00139 -0.00426 0.02758 0.02338 0.57995 D93 -1.50351 0.00054 0.00228 0.02180 0.02411 -1.47940 D94 2.78452 0.00017 0.00223 0.01943 0.02181 2.80633 D95 2.53864 0.00033 -0.01293 0.01106 -0.00197 2.53667 D96 0.47856 -0.00053 -0.00638 0.00528 -0.00123 0.47732 D97 -1.51660 -0.00090 -0.00644 0.00291 -0.00354 -1.52014 D98 -1.65311 0.00132 -0.01300 0.02364 0.01055 -1.64256 D99 2.56999 0.00047 -0.00645 0.01787 0.01129 2.58128 D100 0.57484 0.00009 -0.00651 0.01549 0.00898 0.58382 D101 3.12928 0.00032 0.00360 0.00812 0.01173 3.14102 D102 -0.02164 0.00020 0.00076 0.00391 0.00468 -0.01696 D103 -0.00890 0.00022 0.00453 0.00978 0.01431 0.00541 D104 3.12336 0.00010 0.00169 0.00557 0.00725 3.13061 D105 -0.01945 -0.00009 -0.00119 -0.00308 -0.00428 -0.02373 D106 3.13184 0.00003 0.00177 0.00129 0.00305 3.13490 D107 3.13281 -0.00015 -0.00246 -0.00567 -0.00814 3.12467 D108 0.00091 -0.00003 0.00049 -0.00130 -0.00080 0.00011 Item Value Threshold Converged? Maximum Force 0.011611 0.002500 NO RMS Force 0.001857 0.001667 NO Maximum Displacement 0.768445 0.010000 NO RMS Displacement 0.204146 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.936678 0.000000 3 P 2.907751 5.524078 0.000000 4 O 1.610451 1.639351 3.899915 0.000000 5 O 1.643835 4.052137 1.612082 2.475208 0.000000 6 O 3.854818 1.590296 6.106074 2.447867 4.851391 7 O 1.593405 3.669807 3.088001 2.485417 2.555475 8 O 3.101715 1.596225 5.976738 2.544598 4.617411 9 O 3.968533 6.524182 1.587808 4.963634 2.496292 10 O 3.849430 5.917147 1.594962 4.305662 2.521078 11 O 8.673814 6.863395 9.908397 7.316935 9.154261 12 O 7.761144 5.453639 9.291418 6.186987 8.205004 13 O 6.483670 4.471417 8.420207 5.251537 7.449017 14 O 1.472444 3.394885 3.785926 2.626688 2.597147 15 O 3.860555 1.474040 6.266368 2.615846 4.685729 16 O 3.188186 5.990891 1.488783 4.459397 2.591324 17 O 9.026017 6.510915 11.251441 7.727194 10.115647 18 O 11.594920 9.717445 13.757214 10.729263 12.894143 19 N 8.670528 6.714007 10.560677 7.545102 9.694135 20 N 10.123873 7.944826 12.336189 9.053961 11.344828 21 C 5.242277 2.627787 7.421511 3.748436 6.142100 22 C 7.764229 5.845813 9.485323 6.539020 8.627661 23 C 6.112462 3.899756 7.953496 4.673344 6.883108 24 C 8.417209 6.277700 10.039370 7.019858 9.114695 25 C 7.536627 5.140617 9.320665 6.029110 8.227640 26 C 9.167741 6.905885 11.308707 7.987105 10.292343 27 C 10.635628 8.738347 12.734396 9.707858 11.873927 28 C 9.155016 7.532525 10.908379 8.205861 10.196057 29 C 10.096470 8.477654 11.955512 9.230948 11.239632 30 H 2.149292 4.612387 2.745927 3.350028 2.703944 31 H 3.274760 2.155508 6.174437 2.997001 4.769269 32 H 4.287447 6.332941 2.142579 4.753669 3.206826 33 H 4.265087 6.981300 2.146412 5.471544 3.027400 34 H 9.129860 7.249958 10.285198 7.707773 9.505192 35 H 8.717298 6.352827 10.227267 7.135091 9.142789 36 H 10.614055 8.292488 12.953540 9.523846 11.880195 37 H 5.473983 2.817132 7.522017 3.889820 6.175465 38 H 5.737887 2.965066 8.158744 4.358186 6.824505 39 H 7.826065 6.264142 9.266017 6.702941 8.578688 40 H 5.838134 4.041969 7.326595 4.429773 6.391954 41 H 9.401614 7.127951 11.110953 7.991627 10.150130 42 H 7.899053 5.266092 9.926388 6.396761 8.726344 43 H 8.892402 7.551247 10.401498 8.012955 9.825607 44 H 10.615465 9.224467 12.352724 9.867137 11.748665 6 7 8 9 10 6 O 0.000000 7 O 4.037430 0.000000 8 O 2.494568 3.548781 0.000000 9 O 7.310395 4.512234 7.030994 0.000000 10 O 6.169291 3.844035 6.658978 2.475765 0.000000 11 O 5.333980 8.333519 7.697077 11.195704 9.172990 12 O 4.276817 7.952620 6.593338 10.342841 8.722332 13 O 2.943785 6.114834 4.832170 9.797270 8.192677 14 O 4.659540 2.649446 3.101708 4.456158 5.019195 15 O 2.626121 4.928036 2.617010 6.993670 6.640392 16 O 6.491107 2.752379 6.088297 2.623455 2.620592 17 O 5.285195 8.847194 6.675874 12.547998 11.099200 18 O 8.547324 10.913175 9.258740 15.233903 13.747732 19 N 5.250545 8.109221 6.816154 12.001627 10.289004 20 N 6.716546 9.649755 7.742066 13.748474 12.256244 21 C 1.446632 5.479526 3.517606 8.564944 7.342824 22 C 4.289084 7.286018 6.239405 10.889059 9.095129 23 C 2.397442 6.036775 4.708671 9.208489 7.628939 24 C 4.768093 8.157583 6.964182 11.335844 9.510818 25 C 3.781650 7.549548 5.997616 10.506994 8.892233 26 C 5.589720 8.777479 6.923469 12.691436 11.148161 27 C 7.488588 9.968300 8.403654 14.210290 12.659164 28 C 6.088280 8.372212 7.465865 12.417065 10.644047 29 C 7.126611 9.274887 8.216357 13.476440 11.786857 30 H 5.020523 0.986358 4.412314 4.138669 3.688266 31 H 3.360905 3.977872 0.975808 7.061122 7.026358 32 H 6.397507 3.908326 6.981149 3.192114 0.973518 33 H 7.865733 4.773332 7.301085 0.973983 3.304558 34 H 5.795586 8.914870 8.217392 11.490557 9.478400 35 H 5.207781 8.922094 7.467227 11.249425 9.618303 36 H 7.176959 10.246521 8.044966 14.323302 12.935723 37 H 2.086803 5.962291 4.013176 8.517274 7.381178 38 H 2.087310 5.975467 3.436179 9.296445 8.226550 39 H 4.682449 7.180132 6.679435 10.713819 8.763808 40 H 2.556993 5.695904 5.023300 8.588960 6.830405 41 H 5.667382 9.161014 7.738589 12.399623 10.601763 42 H 4.060101 7.998197 5.970664 11.084551 9.634545 43 H 6.071171 7.991818 7.557031 11.934915 10.047723 44 H 7.893642 9.664598 8.884730 13.903831 12.185837 11 12 13 14 15 11 O 0.000000 12 O 2.825787 0.000000 13 O 3.248957 3.561842 0.000000 14 O 9.803636 8.694902 7.360716 0.000000 15 O 7.393197 5.456384 5.301962 4.033908 0.000000 16 O 10.307484 9.980985 8.584772 3.913798 6.956501 17 O 4.278297 4.323467 3.025428 9.628865 6.880947 18 O 7.364786 8.597156 6.068567 12.096121 10.487536 19 N 3.489895 4.833769 2.348605 9.490183 7.498243 20 N 5.530567 6.389961 4.187905 10.686162 8.571834 21 C 4.535195 3.106172 2.407160 5.962411 3.036752 22 C 2.354127 3.657527 1.411524 8.714138 6.613060 23 C 3.065419 2.396375 1.432161 7.040386 4.472198 24 C 1.415497 2.518940 2.396534 9.392790 6.753858 25 C 2.477328 1.410583 2.329615 8.419594 5.393802 26 C 4.302139 5.021633 2.969285 9.823914 7.497708 27 C 6.182591 7.460063 4.902193 11.223622 9.527913 28 C 4.310594 6.069646 3.304120 9.995512 8.481035 29 C 5.557560 7.236390 4.448071 10.825102 9.420525 30 H 9.144680 8.871781 7.005934 2.963102 5.810950 31 H 8.601395 7.325718 5.749398 2.826890 2.729361 32 H 9.043559 8.898048 8.141430 5.523003 7.204791 33 H 11.964385 11.120396 10.388770 4.483788 7.466622 34 H 0.967257 2.555959 3.994951 10.260415 7.616482 35 H 3.006199 0.970331 4.255316 9.625862 6.255394 36 H 6.236351 6.779181 4.859499 11.072665 8.789806 37 H 4.833959 2.785023 3.339878 6.162939 2.719112 38 H 5.043040 3.670788 2.555194 6.245262 3.268789 39 H 2.258220 4.190615 2.072767 8.894379 7.159905 40 H 2.896114 2.535459 2.092733 6.939933 4.700039 41 H 2.087319 3.086270 3.196008 10.311997 7.509422 42 H 3.371601 2.089915 2.676230 8.621460 5.375376 43 H 4.134879 6.176561 3.421789 9.843760 8.598490 44 H 6.317961 8.182454 5.305823 11.354969 10.253719 16 17 18 19 20 16 O 0.000000 17 O 11.446723 0.000000 18 O 13.481562 4.574048 0.000000 19 N 10.571144 2.310158 4.064194 0.000000 20 N 12.273071 2.288321 2.287226 2.339968 0.000000 21 C 7.892621 4.182298 7.984151 4.582836 5.940412 22 C 9.634446 2.786955 5.521626 1.461355 3.688093 23 C 8.361715 3.607548 7.331674 3.523469 5.284823 24 C 10.395142 2.888999 6.412297 2.557055 4.382519 25 C 9.817352 3.048482 7.241081 3.499738 5.043568 26 C 11.364734 1.218500 3.598576 1.405538 1.385949 27 C 12.523134 3.620264 1.217968 2.848880 1.411684 28 C 10.748399 3.554536 3.578202 1.386396 2.681865 29 C 11.694510 4.072788 2.398404 2.408353 2.389255 30 H 1.989589 9.767045 11.627327 8.925295 10.472494 31 H 6.298605 7.390817 9.941390 7.689078 8.461917 32 H 2.634356 11.118102 13.520597 10.114274 12.134734 33 H 2.689303 13.114029 15.645372 12.569417 14.236202 34 H 10.801123 4.741171 8.086203 4.307036 6.183961 35 H 10.938758 4.439539 8.736488 5.144967 6.523926 36 H 12.921226 2.474431 2.487150 3.247240 1.016321 37 H 8.181441 4.773359 8.871100 5.423343 6.739964 38 H 8.531443 3.630913 7.384404 4.402436 5.351261 39 H 9.355573 3.835161 5.931811 2.053935 4.393027 40 H 7.792331 4.581364 8.078074 4.122893 6.127948 41 H 11.456081 2.541329 6.002185 2.627021 3.970894 42 H 10.398551 2.379274 6.865930 3.553166 4.593377 43 H 10.207617 4.388003 4.514966 2.082197 3.765047 44 H 11.981870 5.156202 2.700013 3.393926 3.378615 21 22 23 24 25 21 C 0.000000 22 C 3.617090 0.000000 23 C 1.509921 2.305089 0.000000 24 C 3.760776 1.554332 2.388404 0.000000 25 C 2.543552 2.423922 1.531201 1.555687 0.000000 26 C 4.713749 2.464445 3.953684 3.068017 3.663764 27 C 6.908165 4.306279 6.168873 5.238954 6.099868 28 C 5.667909 2.466683 4.611307 3.706193 4.781998 29 C 6.712655 3.725749 5.793760 4.870529 5.907449 30 H 6.460471 8.127058 6.970951 9.035800 8.485420 31 H 4.284466 7.157229 5.576354 7.834111 6.792356 32 H 7.577189 8.954247 7.705256 9.454418 8.988752 33 H 9.169174 11.521030 9.874652 12.045994 11.215277 34 H 4.893831 3.215234 3.535534 1.954845 2.666016 35 H 3.965985 4.115287 3.247184 2.734565 1.955104 36 H 6.317790 4.486404 5.829936 4.999999 5.480213 37 H 1.093183 4.380153 2.141254 4.168883 2.722269 38 H 1.095017 3.758431 2.142674 4.012056 2.866380 39 H 4.263861 1.096718 2.877922 2.144556 3.179064 40 H 2.148778 2.729177 1.099756 2.753753 2.158347 41 H 4.543550 2.215492 3.319460 1.095848 2.214320 42 H 2.672924 2.869215 2.152079 2.169109 1.097166 43 H 5.821344 2.579030 4.664992 3.865059 4.999672 44 H 7.608053 4.594032 6.677002 5.784368 6.878523 26 27 28 29 30 26 C 0.000000 27 C 2.523923 0.000000 28 C 2.428755 2.434727 0.000000 29 C 2.854342 1.461542 1.347160 0.000000 30 H 9.642760 10.709941 9.091767 9.960504 0.000000 31 H 7.698065 9.146285 8.352016 9.043117 4.733364 32 H 11.065395 12.439283 10.353704 11.481031 3.663074 33 H 13.233269 14.661986 12.942459 13.946949 4.266561 34 H 4.944839 6.929726 5.199867 6.403098 9.735874 35 H 5.207919 7.638801 6.402487 7.506722 9.841370 36 H 2.033060 2.072576 3.697634 3.312691 11.091169 37 H 5.474716 7.798381 6.586879 7.655145 6.932183 38 H 4.242951 6.391070 5.520271 6.402074 6.956957 39 H 3.338712 4.724922 2.478445 3.824928 7.945372 40 H 4.804133 6.884479 5.037284 6.312726 6.579017 41 H 2.785485 4.905381 3.786027 4.751958 10.048745 42 H 3.285645 5.806927 4.925736 5.878640 8.961224 43 H 3.367701 3.441662 1.086349 2.135205 8.650646 44 H 3.937793 2.190287 2.128402 1.083614 10.272269 31 32 33 34 35 31 H 0.000000 32 H 7.430668 0.000000 33 H 7.237933 3.892401 0.000000 34 H 9.085392 9.404569 12.298470 0.000000 35 H 8.173792 9.792372 12.040041 2.498051 0.000000 36 H 8.684842 12.868457 14.794100 6.801600 6.843065 37 H 4.635639 7.723839 9.168210 4.986093 3.606611 38 H 4.119914 8.462542 9.829563 5.440403 4.387785 39 H 7.635366 8.518410 11.360917 3.222451 4.672938 40 H 5.913268 6.864257 9.311327 3.332424 3.445227 41 H 8.572392 10.550094 13.102495 2.376924 2.978761 42 H 6.686607 9.779782 11.746458 3.533440 2.363452 43 H 8.484681 9.682191 12.476002 5.073834 6.577835 44 H 9.710301 11.806257 14.343754 7.185941 8.471443 36 37 38 39 40 36 H 0.000000 37 H 7.043454 0.000000 38 H 5.600686 1.790404 0.000000 39 H 5.289657 5.018933 4.582212 0.000000 40 H 6.759751 2.552621 3.048011 2.900133 0.000000 41 H 4.482797 4.902028 4.598449 2.869714 3.815817 42 H 4.849256 2.840780 2.576001 3.832448 3.051149 43 H 4.780106 6.738052 5.861021 2.118635 4.855634 44 H 4.223608 8.580717 7.338637 4.496610 7.101114 41 42 43 44 41 H 0.000000 42 H 2.389783 0.000000 43 H 4.153288 5.360490 0.000000 44 H 5.704873 6.916413 2.499639 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.924999 -0.823540 0.636146 2 15 0 1.493419 0.274869 1.862928 3 15 0 5.942984 -0.230234 -1.371526 4 8 0 2.729598 0.245070 0.786616 5 8 0 5.043473 0.140568 -0.086148 6 8 0 0.290428 0.445017 0.836817 7 8 0 3.385617 -1.749765 -0.542884 8 8 0 1.359037 -1.246619 2.326553 9 8 0 7.375687 0.315811 -0.958812 10 8 0 5.483899 0.830442 -2.470667 11 8 0 -3.507297 2.628320 -2.206507 12 8 0 -2.322745 3.749711 0.100958 13 8 0 -2.401072 0.215295 -0.333195 14 8 0 4.421597 -1.442932 1.876240 15 8 0 1.641626 1.285067 2.926096 16 8 0 5.852963 -1.664708 -1.759668 17 8 0 -4.980443 0.527327 1.216868 18 8 0 -7.415413 -3.176738 0.088709 19 7 0 -4.604151 -0.400916 -0.864862 20 7 0 -6.186839 -1.315392 0.596057 21 6 0 -0.859641 1.241789 1.204570 22 6 0 -3.509689 0.524380 -1.150406 23 6 0 -1.716610 1.434606 -0.023554 24 6 0 -3.829200 2.033911 -0.962848 25 6 0 -2.850877 2.443832 0.175138 26 6 0 -5.226595 -0.336701 0.393699 27 6 0 -6.558412 -2.381127 -0.251878 28 6 0 -4.892825 -1.427957 -1.750270 29 6 0 -5.817104 -2.378493 -1.511466 30 1 0 4.127273 -2.248636 -0.959987 31 1 0 1.886787 -1.425788 3.127540 32 1 0 5.186233 0.380134 -3.280825 33 1 0 7.963742 -0.404588 -0.669228 34 1 0 -3.577374 3.589157 -2.120091 35 1 0 -3.047719 4.388969 0.186427 36 1 0 -6.643620 -1.282254 1.503340 37 1 0 -0.529890 2.214431 1.579111 38 1 0 -1.435464 0.722214 1.977573 39 1 0 -3.264607 0.383182 -2.210023 40 1 0 -1.091032 1.756913 -0.868677 41 1 0 -4.876029 2.206022 -0.688239 42 1 0 -3.336184 2.245256 1.138890 43 1 0 -4.310825 -1.401487 -2.667183 44 1 0 -6.025316 -3.166146 -2.225938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2427935 0.0488967 0.0478841 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3615.5304075164 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.15391372 A.U. after 15 cycles Convg = 0.4678D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008399932 RMS 0.001457611 Step number 17 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00095 0.00248 0.00498 0.00618 0.01179 Eigenvalues --- 0.01421 0.02051 0.02227 0.02484 0.02538 Eigenvalues --- 0.02599 0.02658 0.02672 0.02760 0.02801 Eigenvalues --- 0.02857 0.03102 0.03393 0.03847 0.04175 Eigenvalues --- 0.04440 0.05096 0.05174 0.05249 0.05323 Eigenvalues --- 0.05387 0.05447 0.05452 0.05483 0.05510 Eigenvalues --- 0.05573 0.05748 0.05854 0.05998 0.06033 Eigenvalues --- 0.06545 0.06931 0.08017 0.08729 0.10119 Eigenvalues --- 0.11534 0.12946 0.13434 0.13572 0.13819 Eigenvalues --- 0.14235 0.14730 0.14739 0.14959 0.15451 Eigenvalues --- 0.15722 0.15984 0.15991 0.16000 0.16007 Eigenvalues --- 0.16014 0.16036 0.16085 0.16252 0.16289 Eigenvalues --- 0.16769 0.17752 0.18437 0.19908 0.20524 Eigenvalues --- 0.21381 0.21565 0.21643 0.21793 0.21945 Eigenvalues --- 0.22159 0.22383 0.22742 0.23560 0.23969 Eigenvalues --- 0.24546 0.24868 0.25028 0.25248 0.25582 Eigenvalues --- 0.25834 0.26959 0.27497 0.27996 0.33637 Eigenvalues --- 0.33887 0.34040 0.34305 0.34319 0.34806 Eigenvalues --- 0.37064 0.38238 0.38870 0.41484 0.42287 Eigenvalues --- 0.47282 0.48495 0.48924 0.49485 0.51005 Eigenvalues --- 0.51317 0.51395 0.53699 0.55271 0.57839 Eigenvalues --- 0.60980 0.61095 0.62443 0.65338 0.76939 Eigenvalues --- 0.77129 0.77170 0.79872 0.91923 0.92885 Eigenvalues --- 0.93474 0.94466 0.94869 0.95486 0.96962 Eigenvalues --- 0.97966 0.98926 0.99943 1.00039 1.00125 Eigenvalues --- 1.033451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.908 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.02940 -1.02940 Cosine: 0.908 > 0.500 Length: 1.114 GDIIS step was calculated using 2 of the last 17 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.21423615 RMS(Int)= 0.03129564 Iteration 2 RMS(Cart)= 0.03201210 RMS(Int)= 0.00785079 Iteration 3 RMS(Cart)= 0.00785489 RMS(Int)= 0.00029176 Iteration 4 RMS(Cart)= 0.00027304 RMS(Int)= 0.00009735 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00009735 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04331 -0.00329 0.00226 0.00207 0.00433 3.04764 R2 3.10640 0.00069 0.00644 0.00817 0.01461 3.12100 R3 3.01110 0.00206 0.00231 0.00556 0.00787 3.01897 R4 2.78252 -0.00036 0.00086 0.00082 0.00168 2.78419 R5 3.09792 0.00297 0.00510 0.00843 0.01353 3.11146 R6 3.00522 0.00083 0.00469 0.00661 0.01129 3.01652 R7 3.01643 0.00840 0.00298 0.01007 0.01304 3.02947 R8 2.78553 -0.00097 0.00093 0.00051 0.00144 2.78697 R9 3.04639 0.00365 0.00138 0.00639 0.00776 3.05416 R10 3.00052 0.00754 0.00454 0.01087 0.01540 3.01593 R11 3.01404 0.00310 0.00553 0.00885 0.01438 3.02842 R12 2.81339 -0.00195 0.00190 0.00056 0.00246 2.81585 R13 2.73374 0.00150 0.00258 0.00532 0.00790 2.74164 R14 1.86395 -0.00139 0.00404 0.00323 0.00727 1.87122 R15 1.84401 -0.00212 0.00175 0.00110 0.00285 1.84686 R16 1.84056 -0.00199 0.00162 0.00108 0.00270 1.84326 R17 1.83968 -0.00194 0.00198 0.00150 0.00348 1.84317 R18 2.67490 0.00254 0.00031 0.00474 0.00505 2.67995 R19 1.82785 0.00234 0.00216 0.00352 0.00568 1.83353 R20 2.66562 0.00403 0.00198 0.00571 0.00770 2.67331 R21 1.83366 -0.00026 0.00148 0.00075 0.00224 1.83589 R22 2.66739 0.00248 -0.00086 0.00400 0.00311 2.67050 R23 2.70639 0.00027 0.00023 0.00174 0.00185 2.70824 R24 2.30263 0.00233 -0.00070 0.00103 0.00033 2.30296 R25 2.30163 0.00073 -0.00016 0.00019 0.00003 2.30166 R26 2.76156 0.00118 -0.00237 0.00057 -0.00180 2.75976 R27 2.65608 -0.00098 0.00177 0.00048 0.00224 2.65832 R28 2.61991 -0.00156 -0.00025 -0.00121 -0.00147 2.61844 R29 2.61906 -0.00330 0.00123 -0.00161 -0.00038 2.61868 R30 2.66770 0.00012 0.00227 0.00340 0.00567 2.67337 R31 1.92057 -0.00172 0.00085 -0.00008 0.00077 1.92134 R32 2.85334 0.00028 0.00038 0.00033 0.00071 2.85405 R33 2.06582 0.00011 -0.00035 0.00005 -0.00030 2.06552 R34 2.06928 -0.00022 -0.00054 -0.00079 -0.00133 2.06796 R35 2.93726 0.00013 -0.00223 -0.00187 -0.00400 2.93326 R36 2.07250 -0.00030 0.00074 -0.00055 0.00019 2.07269 R37 2.89355 0.00126 0.00118 0.00367 0.00480 2.89835 R38 2.07824 -0.00031 -0.00014 -0.00043 -0.00057 2.07767 R39 2.93982 -0.00343 -0.00282 -0.01081 -0.01354 2.92628 R40 2.07085 -0.00003 0.00157 0.00059 0.00216 2.07301 R41 2.07334 -0.00119 0.00150 -0.00125 0.00026 2.07360 R42 2.76191 -0.00350 0.00142 -0.00148 -0.00005 2.76186 R43 2.54576 0.00086 0.00002 0.00124 0.00126 2.54702 R44 2.05290 -0.00127 0.00115 0.00048 0.00163 2.05453 R45 2.04773 -0.00140 0.00090 0.00001 0.00092 2.04865 A1 1.72838 0.00062 -0.00079 0.00084 0.00002 1.72841 A2 1.77581 0.00074 -0.00205 -0.00088 -0.00294 1.77287 A3 2.03843 -0.00116 -0.00029 -0.00405 -0.00434 2.03409 A4 1.81947 -0.00026 -0.00409 -0.00193 -0.00603 1.81344 A5 1.96850 0.00048 0.00082 0.00042 0.00125 1.96975 A6 2.08613 -0.00022 0.00497 0.00496 0.00993 2.09606 A7 1.72009 0.00089 -0.00299 0.00068 -0.00232 1.71777 A8 1.80992 -0.00046 -0.00391 -0.00469 -0.00860 1.80132 A9 1.99345 -0.00029 0.00359 0.00141 0.00501 1.99846 A10 1.79846 -0.00077 0.00101 -0.00266 -0.00167 1.79679 A11 2.05795 0.00025 -0.00112 0.00097 -0.00016 2.05780 A12 2.04004 0.00035 0.00219 0.00310 0.00529 2.04533 A13 1.78966 0.00213 0.00541 0.00733 0.01274 1.80240 A14 1.80895 -0.00079 0.00112 -0.00167 -0.00052 1.80843 A15 1.97769 -0.00107 -0.00308 -0.00343 -0.00655 1.97114 A16 1.78252 -0.00102 -0.00344 -0.00631 -0.00974 1.77277 A17 2.04169 -0.00030 0.00203 0.00099 0.00301 2.04470 A18 2.03051 0.00112 -0.00136 0.00315 0.00178 2.03229 A19 2.25639 -0.00514 0.00240 -0.00824 -0.00585 2.25054 A20 2.20818 -0.00359 0.00228 -0.00086 0.00142 2.20960 A21 2.09011 -0.00045 0.00357 -0.00108 0.00249 2.09260 A22 1.93090 0.00022 -0.00526 -0.00207 -0.00734 1.92356 A23 1.94754 -0.00043 -0.00430 -0.00594 -0.01024 1.93730 A24 1.94733 0.00011 -0.00079 -0.00207 -0.00285 1.94448 A25 1.93253 -0.00000 -0.00437 -0.00457 -0.00894 1.92359 A26 1.89882 -0.00146 -0.00364 -0.00664 -0.01028 1.88854 A27 1.90238 -0.00065 0.00180 -0.00500 -0.00320 1.89917 A28 1.89031 -0.00062 -0.00979 -0.00111 -0.01167 1.87864 A29 2.06884 0.00403 0.00012 0.00659 0.00667 2.07550 A30 2.09464 -0.00307 0.00002 -0.00432 -0.00435 2.09029 A31 2.11005 -0.00094 0.00105 -0.00056 0.00032 2.11036 A32 2.24948 0.00007 0.00072 0.00125 0.00191 2.25138 A33 2.00282 0.00020 -0.00058 0.00017 -0.00039 2.00243 A34 2.02921 -0.00025 -0.00036 -0.00120 -0.00153 2.02768 A35 1.89101 -0.00016 -0.00462 -0.00422 -0.00884 1.88218 A36 1.91488 -0.00018 0.00026 -0.00070 -0.00042 1.91446 A37 1.91365 -0.00016 0.00142 -0.00005 0.00138 1.91502 A38 1.91373 0.00027 0.00317 0.00344 0.00661 1.92034 A39 1.91380 0.00036 0.00115 0.00179 0.00293 1.91673 A40 1.91657 -0.00013 -0.00141 -0.00029 -0.00172 1.91485 A41 1.91393 -0.00062 0.00037 -0.00335 -0.00293 1.91100 A42 1.87995 -0.00079 0.00012 -0.00258 -0.00278 1.87717 A43 1.93442 -0.00018 0.00130 -0.00119 0.00022 1.93464 A44 2.02350 0.00285 0.00110 0.01157 0.01288 2.03638 A45 1.84900 -0.00096 -0.00095 -0.00118 -0.00218 1.84683 A46 1.86247 -0.00034 -0.00192 -0.00348 -0.00542 1.85705 A47 1.91599 0.00021 -0.00362 -0.00379 -0.00718 1.90882 A48 1.80820 0.00020 -0.00479 -0.00373 -0.00892 1.79927 A49 1.93395 -0.00052 0.00128 0.00043 0.00179 1.93574 A50 1.98128 0.00021 0.00599 0.00620 0.01243 1.99371 A51 1.91731 0.00019 0.00171 0.00069 0.00226 1.91957 A52 1.90490 -0.00033 -0.00086 -0.00001 -0.00096 1.90394 A53 1.82870 0.00084 -0.01337 0.00159 -0.01174 1.81696 A54 1.97038 -0.00228 0.00520 -0.01667 -0.01156 1.95882 A55 1.95137 0.00072 -0.00003 0.00205 0.00201 1.95338 A56 1.78739 0.00137 -0.00004 0.00206 0.00173 1.78912 A57 1.95966 -0.00038 0.00432 0.00749 0.01183 1.97148 A58 1.95632 -0.00019 0.00310 0.00360 0.00672 1.96304 A59 1.90288 0.00193 0.00364 0.01194 0.01565 1.91853 A60 2.02742 -0.00209 -0.00355 -0.01544 -0.01881 2.00862 A61 1.95990 -0.00020 -0.00183 -0.00449 -0.00643 1.95347 A62 1.76935 0.00021 -0.00457 -0.00260 -0.00754 1.76181 A63 1.89901 -0.00022 0.00122 0.00250 0.00381 1.90282 A64 1.89304 0.00051 0.00514 0.00931 0.01454 1.90758 A65 2.15059 0.00075 -0.00019 0.00088 0.00062 2.15121 A66 2.14367 -0.00148 0.00156 -0.00065 0.00082 2.14450 A67 1.98811 0.00075 -0.00090 0.00032 -0.00078 1.98733 A68 2.10643 -0.00040 0.00022 -0.00086 -0.00062 2.10581 A69 2.21312 0.00029 0.00057 0.00216 0.00275 2.21587 A70 1.96361 0.00011 -0.00079 -0.00128 -0.00212 1.96149 A71 2.15597 0.00039 0.00037 0.00171 0.00201 2.15798 A72 1.99263 0.00038 0.00031 0.00179 0.00213 1.99476 A73 2.13457 -0.00077 -0.00067 -0.00349 -0.00412 2.13044 A74 2.09675 -0.00036 0.00036 -0.00023 0.00006 2.09681 A75 2.05948 0.00066 -0.00023 0.00151 0.00130 2.06078 A76 2.12683 -0.00030 -0.00017 -0.00132 -0.00146 2.12537 D1 -2.70126 0.00087 0.07579 0.07337 0.14916 -2.55210 D2 1.71943 0.00082 0.08077 0.07537 0.15613 1.87555 D3 -0.58412 0.00132 0.07610 0.07246 0.14857 -0.43555 D4 -2.33274 -0.00163 -0.06583 -0.05916 -0.12500 -2.45773 D5 -0.50613 -0.00072 -0.06920 -0.06028 -0.12948 -0.63561 D6 1.78306 -0.00087 -0.06538 -0.05508 -0.12046 1.66261 D7 2.79413 -0.00058 -0.02826 -0.03574 -0.06399 2.73014 D8 1.00339 -0.00140 -0.02565 -0.03584 -0.06151 0.94187 D9 -1.21473 -0.00166 -0.02681 -0.03838 -0.06519 -1.27993 D10 -2.24533 0.00021 -0.07778 -0.05371 -0.13152 -2.37685 D11 -0.39948 -0.00044 -0.07851 -0.05737 -0.13586 -0.53534 D12 1.84008 -0.00053 -0.07629 -0.05606 -0.13235 1.70773 D13 -2.52937 -0.00081 0.05600 0.03124 0.08725 -2.44213 D14 1.89848 -0.00041 0.06073 0.03657 0.09730 1.99579 D15 -0.37731 -0.00039 0.05770 0.03401 0.09171 -0.28560 D16 1.61578 -0.00150 0.01698 -0.00546 0.01151 1.62729 D17 -2.88132 -0.00091 0.01295 -0.00689 0.00606 -2.87526 D18 -0.59473 -0.00099 0.01395 -0.00560 0.00835 -0.58638 D19 -2.38827 -0.00067 0.10235 0.07611 0.17847 -2.20980 D20 2.04498 -0.00001 0.10400 0.08105 0.18506 2.23004 D21 -0.17154 -0.00018 0.10685 0.08045 0.18728 0.01574 D22 1.78179 -0.00066 0.01659 -0.00066 0.01599 1.79778 D23 -2.63114 -0.00117 0.01837 -0.00218 0.01617 -2.61497 D24 -0.39330 -0.00075 0.01515 -0.00254 0.01258 -0.38072 D25 -2.17433 0.00100 0.05298 0.03805 0.09102 -2.08330 D26 2.25353 -0.00073 0.04793 0.03268 0.08062 2.33415 D27 0.00861 -0.00027 0.04899 0.03436 0.08333 0.09194 D28 2.96763 -0.00013 -0.00769 -0.00430 -0.01198 2.95566 D29 0.87882 -0.00026 -0.00891 -0.00552 -0.01444 0.86438 D30 -1.22738 0.00012 -0.00822 -0.00469 -0.01291 -1.24029 D31 -3.01662 0.00151 0.22152 0.24369 0.46531 -2.55131 D32 -1.08541 0.00258 0.21648 0.23962 0.45603 -0.62938 D33 1.13970 0.00103 0.22490 0.23244 0.45731 1.59701 D34 3.09699 0.00240 -0.06557 0.07541 0.00965 3.10664 D35 1.11263 0.00205 -0.06021 0.07963 0.01971 1.13234 D36 -1.08030 0.00331 -0.06274 0.08380 0.02097 -1.05933 D37 -2.56415 -0.00225 -0.03487 -0.00231 -0.03705 -2.60120 D38 -0.34773 0.00037 -0.03317 0.00820 -0.02476 -0.37249 D39 1.68372 -0.00060 -0.03470 0.00187 -0.03276 1.65096 D40 2.78875 -0.00031 0.03516 0.00450 0.03959 2.82834 D41 0.66721 -0.00079 0.03270 0.00125 0.03363 0.70084 D42 -1.37357 -0.00028 0.03574 0.00311 0.03881 -1.33476 D43 1.17192 0.00093 -0.00527 0.01749 0.01210 1.18402 D44 -0.96108 0.00039 -0.00652 0.01516 0.00874 -0.95234 D45 -3.02284 -0.00017 -0.00407 0.01361 0.00957 -3.01327 D46 -1.82210 0.00086 -0.01393 0.00455 -0.00949 -1.83160 D47 2.32809 0.00033 -0.01517 0.00223 -0.01285 2.31523 D48 0.26633 -0.00023 -0.01273 0.00068 -0.01203 0.25430 D49 0.11631 -0.00003 -0.00629 -0.00597 -0.01231 0.10400 D50 -3.06758 0.00064 0.00379 0.00821 0.01191 -3.05567 D51 3.10898 -0.00015 0.00234 0.00676 0.00914 3.11812 D52 -0.07491 0.00052 0.01243 0.02094 0.03336 -0.04155 D53 3.05223 0.00013 0.00019 -0.00013 -0.00001 3.05222 D54 -0.09567 0.00012 0.00207 0.00112 0.00313 -0.09253 D55 0.06175 -0.00035 -0.00858 -0.01397 -0.02257 0.03918 D56 -3.08615 -0.00036 -0.00670 -0.01273 -0.01943 -3.10558 D57 -3.12111 0.00025 0.00312 -0.00134 0.00176 -3.11935 D58 0.06258 -0.00047 -0.00685 -0.01550 -0.02235 0.04024 D59 -0.04466 0.00058 -0.00160 0.00295 0.00135 -0.04331 D60 3.13904 -0.00015 -0.01157 -0.01120 -0.02276 3.11628 D61 3.11883 0.00005 -0.00168 -0.00114 -0.00281 3.11603 D62 -0.02833 0.00024 -0.00295 0.00177 -0.00116 -0.02949 D63 0.04321 -0.00030 0.00311 -0.00553 -0.00243 0.04078 D64 -3.10396 -0.00011 0.00184 -0.00262 -0.00077 -3.10473 D65 1.28658 -0.00030 0.00930 0.01689 0.02636 1.31294 D66 -2.98236 0.00022 0.00463 0.01351 0.01799 -2.96437 D67 -0.84423 0.00008 0.00894 0.01839 0.02734 -0.81689 D68 -2.90707 -0.00046 0.00871 0.01552 0.02438 -2.88269 D69 -0.89282 0.00006 0.00404 0.01214 0.01601 -0.87682 D70 1.24531 -0.00007 0.00835 0.01702 0.02536 1.27067 D71 -0.80149 -0.00023 0.00967 0.01844 0.02828 -0.77321 D72 1.21276 0.00030 0.00500 0.01506 0.01991 1.23266 D73 -2.93230 0.00016 0.00931 0.01994 0.02926 -2.90304 D74 1.95403 -0.00184 0.02028 -0.03273 -0.01241 1.94162 D75 -0.10607 -0.00022 0.01982 -0.01579 0.00413 -0.10194 D76 -2.20772 -0.00063 0.01406 -0.02502 -0.01096 -2.21868 D77 -2.17827 -0.00128 0.02162 -0.03107 -0.00942 -2.18769 D78 2.04481 0.00034 0.02116 -0.01412 0.00712 2.05193 D79 -0.05683 -0.00008 0.01540 -0.02336 -0.00797 -0.06480 D80 -0.12396 -0.00104 0.01972 -0.02815 -0.00837 -0.13233 D81 -2.18406 0.00058 0.01926 -0.01120 0.00817 -2.17589 D82 1.99748 0.00016 0.01350 -0.02043 -0.00692 1.99056 D83 -2.84630 0.00160 -0.01441 0.00194 -0.01236 -2.85866 D84 -0.69895 0.00019 -0.01929 -0.01176 -0.03102 -0.72997 D85 1.29405 0.00077 -0.01518 -0.00161 -0.01682 1.27724 D86 1.35974 0.00110 -0.01016 0.00567 -0.00441 1.35532 D87 -2.77610 -0.00031 -0.01504 -0.00804 -0.02307 -2.79917 D88 -0.78310 0.00028 -0.01093 0.00212 -0.00887 -0.79196 D89 -0.78524 0.00096 -0.01585 0.00048 -0.01537 -0.80060 D90 1.36211 -0.00046 -0.02073 -0.01323 -0.03403 1.32808 D91 -2.92807 0.00013 -0.01663 -0.00307 -0.01982 -2.94789 D92 0.57995 0.00058 0.01233 0.02563 0.03802 0.61797 D93 -1.47940 -0.00088 0.01271 0.02038 0.03303 -1.44636 D94 2.80633 -0.00092 0.01150 0.01531 0.02685 2.83318 D95 2.53667 0.00137 -0.00104 0.02179 0.02073 2.55741 D96 0.47732 -0.00009 -0.00065 0.01653 0.01574 0.49307 D97 -1.52014 -0.00013 -0.00186 0.01146 0.00956 -1.51057 D98 -1.64256 0.00165 0.00556 0.03369 0.03929 -1.60327 D99 2.58128 0.00019 0.00595 0.02844 0.03430 2.61558 D100 0.58382 0.00015 0.00474 0.02337 0.02812 0.61194 D101 3.14102 0.00021 0.00619 0.01028 0.01649 -3.12568 D102 -0.01696 0.00024 0.00247 0.00812 0.01058 -0.00638 D103 0.00541 0.00001 0.00754 0.00717 0.01472 0.02013 D104 3.13061 0.00004 0.00382 0.00501 0.00882 3.13943 D105 -0.02373 0.00002 -0.00226 -0.00135 -0.00364 -0.02737 D106 3.13490 -0.00002 0.00161 0.00087 0.00247 3.13736 D107 3.12467 0.00003 -0.00429 -0.00271 -0.00704 3.11763 D108 0.00011 -0.00001 -0.00042 -0.00050 -0.00094 -0.00083 Item Value Threshold Converged? Maximum Force 0.008400 0.002500 NO RMS Force 0.001458 0.001667 YES Maximum Displacement 0.943748 0.010000 NO RMS Displacement 0.221637 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.941137 0.000000 3 P 2.919372 5.562008 0.000000 4 O 1.612742 1.646512 3.956189 0.000000 5 O 1.651564 4.027779 1.616190 2.482887 0.000000 6 O 3.911564 1.596272 6.269187 2.455376 4.893085 7 O 1.597569 3.755412 3.137570 2.487437 2.558870 8 O 3.130778 1.603128 6.036828 2.547005 4.632178 9 O 3.928369 6.475803 1.595959 4.991953 2.518594 10 O 3.947556 6.099611 1.602573 4.480957 2.529765 11 O 8.594618 6.797328 9.985536 7.181444 9.045483 12 O 7.720226 5.480854 9.282433 6.128775 8.072505 13 O 6.609420 4.481952 8.736291 5.275402 7.568343 14 O 1.473332 3.353687 3.742977 2.625905 2.605534 15 O 3.813037 1.474802 6.189814 2.626835 4.577321 16 O 3.182062 6.025708 1.490086 4.472094 2.590290 17 O 9.230111 6.630503 11.559644 7.829565 10.251570 18 O 11.858867 9.792911 14.239134 10.830507 13.145453 19 N 8.826317 6.745348 10.921938 7.577386 9.837329 20 N 10.364137 8.038707 12.744412 9.155814 11.547041 21 C 5.271508 2.638492 7.521683 3.731786 6.115499 22 C 7.856668 5.847449 9.778816 6.529185 8.711371 23 C 6.148111 3.902825 8.118944 4.646033 6.885819 24 C 8.437190 6.274974 10.196860 6.967728 9.089701 25 C 7.548595 5.157203 9.415912 5.989753 8.171089 26 C 9.379295 6.998714 11.673715 8.076830 10.460410 27 C 10.881659 8.809787 13.196198 9.799180 12.107175 28 C 9.327199 7.549035 11.338067 8.235833 10.382985 29 C 10.312221 8.515550 12.430845 9.290447 11.468272 30 H 2.150771 4.689637 2.728940 3.342690 2.672113 31 H 3.270537 2.155939 6.159372 2.998991 4.746095 32 H 4.357152 6.507697 2.144695 4.883544 3.177676 33 H 4.191711 6.883829 2.152922 5.459997 3.055884 34 H 8.606730 6.813903 9.859144 7.148367 8.911663 35 H 8.674523 6.382985 10.201294 7.077970 8.997455 36 H 10.870822 8.407651 13.349759 9.645186 12.083427 37 H 5.433050 2.821733 7.498039 3.836666 6.049844 38 H 5.804741 2.982140 8.280702 4.366185 6.822852 39 H 7.880795 6.227890 9.569825 6.654198 8.653780 40 H 5.831517 4.030501 7.480955 4.374078 6.379350 41 H 9.449819 7.156314 11.272255 7.963728 10.133679 42 H 7.946874 5.306986 10.028319 6.388166 8.686139 43 H 9.029740 7.536764 10.833939 8.010920 10.001780 44 H 10.833029 9.249241 12.863406 9.919456 11.997710 6 7 8 9 10 6 O 0.000000 7 O 4.201109 0.000000 8 O 2.502985 3.662730 0.000000 9 O 7.403977 4.520258 6.978552 0.000000 10 O 6.508442 4.007786 6.864113 2.478204 0.000000 11 O 5.264059 8.350868 7.656516 11.271784 9.439520 12 O 4.296980 8.010896 6.671137 10.297942 8.849020 13 O 2.947569 6.403573 4.869089 10.042359 8.717009 14 O 4.663773 2.661480 3.084656 4.311028 5.046496 15 O 2.631831 4.963682 2.627865 6.810372 6.691801 16 O 6.644009 2.760816 6.155395 2.634011 2.629688 17 O 5.374824 9.231771 6.888591 12.750742 11.575441 18 O 8.588873 11.380979 9.405742 15.612282 14.420823 19 N 5.263850 8.439531 6.894824 12.291482 10.854342 20 N 6.776861 10.087302 7.920026 14.051135 12.847727 21 C 1.450815 5.639567 3.580287 8.583769 7.608982 22 C 4.279757 7.529793 6.272422 11.130534 9.597732 23 C 2.393430 6.198741 4.743484 9.320394 7.982265 24 C 4.754052 8.309200 7.009251 11.451580 9.852188 25 C 3.787411 7.690647 6.071535 10.545315 9.152359 26 C 5.654672 9.175591 7.095584 12.959970 11.696261 27 C 7.529313 10.412744 8.541836 14.576468 13.315318 28 C 6.087508 8.719414 7.513984 12.785562 11.288846 29 C 7.141613 9.677308 8.295926 13.879062 12.470775 30 H 5.184051 0.990206 4.546993 4.095581 3.744816 31 H 3.366344 4.045293 0.977317 6.915041 7.143625 32 H 6.736748 4.050112 7.190823 3.219861 0.975362 33 H 7.906547 4.736373 7.188828 0.975412 3.305073 34 H 5.371472 8.494759 7.843878 11.063918 9.223109 35 H 5.227721 8.982308 7.555197 11.183113 9.719245 36 H 7.252576 10.704256 8.259659 14.599772 13.504925 37 H 2.090020 6.035447 4.074763 8.417159 7.499773 38 H 2.091400 6.200508 3.539402 9.305667 8.509754 39 H 4.639984 7.366359 6.650330 10.991660 9.294669 40 H 2.540225 5.773116 5.009164 8.730002 7.185703 41 H 5.678777 9.351514 7.835093 12.506910 10.932941 42 H 4.084254 8.196188 6.095152 11.099895 9.890509 43 H 6.045890 8.286195 7.551533 12.328211 10.708711 44 H 7.897273 10.064154 8.939421 14.351822 12.910106 11 12 13 14 15 11 O 0.000000 12 O 2.798503 0.000000 13 O 3.232855 3.572159 0.000000 14 O 9.703883 8.642379 7.426550 0.000000 15 O 7.356020 5.508144 5.287660 3.935717 0.000000 16 O 10.370433 9.981866 8.920380 3.889250 6.894727 17 O 4.301879 4.357726 3.040267 9.797798 6.958354 18 O 7.383055 8.617912 6.063763 12.320391 10.514551 19 N 3.491621 4.835752 2.346726 9.598936 7.502875 20 N 5.548755 6.413047 4.188590 10.887779 8.618794 21 C 4.496475 3.135146 2.402179 5.950176 3.031922 22 C 2.343810 3.653716 1.413169 8.760100 6.603759 23 C 3.024388 2.415028 1.433140 7.035669 4.476044 24 C 1.418169 2.501335 2.393650 9.383699 6.754497 25 C 2.463926 1.414657 2.324210 8.404555 5.411742 26 C 4.315472 5.041629 2.979396 9.995375 7.549032 27 C 6.195413 7.477158 4.901292 11.427676 9.555292 28 C 4.297407 6.062281 3.303224 10.118133 8.472833 29 C 5.552141 7.237189 4.447984 10.993846 9.424920 30 H 9.165786 8.903702 7.330509 2.997193 5.821564 31 H 8.565777 7.408319 5.780780 2.775160 2.731622 32 H 9.324447 9.027093 8.707964 5.544165 7.256328 33 H 11.998913 11.047174 10.581460 4.299333 7.240278 34 H 0.970263 2.276387 3.781504 9.735691 7.225676 35 H 3.007734 0.971514 4.257214 9.573114 6.308881 36 H 6.263613 6.812563 4.859245 11.295396 8.852824 37 H 4.801890 2.821430 3.337067 6.095120 2.727801 38 H 5.029248 3.709095 2.539529 6.264753 3.236696 39 H 2.236713 4.178406 2.074425 8.902454 7.127660 40 H 2.821864 2.562495 2.094614 6.900956 4.721366 41 H 2.091925 3.057140 3.204482 10.337311 7.533635 42 H 3.373122 2.089159 2.664083 8.641033 5.397039 43 H 4.108122 6.159958 3.423455 9.929505 8.571357 44 H 6.304359 8.177176 5.304625 11.525114 10.247798 16 17 18 19 20 16 O 0.000000 17 O 11.819898 0.000000 18 O 14.052744 4.576691 0.000000 19 N 10.974746 2.311756 4.066862 0.000000 20 N 12.758973 2.288800 2.289508 2.340207 0.000000 21 C 8.010103 4.267767 8.027721 4.601613 5.998441 22 C 9.945732 2.795755 5.522825 1.460401 3.689980 23 C 8.530379 3.657314 7.346862 3.526505 5.310544 24 C 10.567289 2.911070 6.434167 2.564666 4.402828 25 C 9.932357 3.086754 7.264301 3.504627 5.069508 26 C 11.793050 1.218674 3.601179 1.406724 1.385747 27 C 13.062878 3.624217 1.217983 2.851626 1.414687 28 C 11.221542 3.555383 3.579745 1.385619 2.680905 29 C 12.231172 4.075303 2.400023 2.409548 2.390014 30 H 1.952612 10.190230 12.199983 9.314887 10.984336 31 H 6.298207 7.608286 10.098031 7.769036 8.647410 32 H 2.638539 11.646691 14.276518 10.738427 12.795741 33 H 2.697158 13.278412 15.983079 12.812807 14.498204 34 H 10.375048 4.809226 8.235432 4.341931 6.304523 35 H 10.929765 4.450081 8.746220 5.138400 6.531543 36 H 13.405524 2.474911 2.488220 3.247860 1.016728 37 H 8.177562 4.855283 8.916888 5.441919 6.797681 38 H 8.696218 3.739830 7.448144 4.436087 5.431332 39 H 9.657430 3.842019 5.927271 2.051557 4.390637 40 H 7.913854 4.614860 8.064515 4.101337 6.129459 41 H 11.648814 2.575434 6.052816 2.653216 4.016352 42 H 10.543792 2.430959 6.908605 3.569271 4.636674 43 H 10.665519 4.391489 4.515513 2.083604 3.765159 44 H 12.553711 5.159314 2.704089 3.394515 3.380969 21 22 23 24 25 21 C 0.000000 22 C 3.615905 0.000000 23 C 1.510299 2.297451 0.000000 24 C 3.760805 1.552216 2.377416 0.000000 25 C 2.556322 2.418370 1.533743 1.548523 0.000000 26 C 4.775917 2.469501 3.985624 3.083965 3.688175 27 C 6.951159 4.307782 6.184483 5.257369 6.120608 28 C 5.676216 2.462084 4.604704 3.704868 4.779723 29 C 6.734740 3.723466 5.795363 4.876166 5.913989 30 H 6.617156 8.410225 7.138717 9.200970 8.624035 31 H 4.340404 7.190351 5.609455 7.882740 6.868257 32 H 7.858336 9.501250 8.076392 9.824629 9.269410 33 H 9.143972 11.713883 9.939978 12.121263 11.216446 34 H 4.542333 3.135195 3.200551 1.952536 2.468056 35 H 3.992286 4.107973 3.261995 2.720904 1.957441 36 H 6.388125 4.489731 5.863205 5.026252 5.514181 37 H 1.093024 4.380845 2.146252 4.170964 2.737545 38 H 1.094316 3.766946 2.144609 4.032286 2.892230 39 H 4.240190 1.096818 2.854415 2.138652 3.167077 40 H 2.150521 2.702026 1.099455 2.723213 2.159641 41 H 4.567445 2.222857 3.322440 1.096990 2.213599 42 H 2.696707 2.868885 2.157218 2.173708 1.097302 43 H 5.811605 2.574887 4.647354 3.856619 4.989071 44 H 7.621829 4.589525 6.672045 5.785330 6.880288 26 27 28 29 30 26 C 0.000000 27 C 2.527606 0.000000 28 C 2.429332 2.435315 0.000000 29 C 2.856688 1.461514 1.347827 0.000000 30 H 10.096848 11.248281 9.520468 10.460305 0.000000 31 H 7.873979 9.291621 8.402311 9.126912 4.820608 32 H 11.673244 13.172740 11.067455 12.241970 3.704288 33 H 13.460446 14.986027 13.263278 14.304624 4.196712 34 H 5.021329 7.054964 5.237499 6.485804 9.302388 35 H 5.209715 7.644281 6.388713 7.498947 9.873316 36 H 2.032952 2.074645 3.696925 3.313416 11.621437 37 H 5.533528 7.842201 6.595182 7.677250 6.983461 38 H 4.326316 6.454386 5.544674 6.442718 7.190387 39 H 3.340463 4.720320 2.468238 3.815570 8.176863 40 H 4.813855 6.871125 4.999461 6.281673 6.655180 41 H 2.819237 4.949970 3.802407 4.778862 10.254774 42 H 3.323981 5.846482 4.938746 5.903476 9.161327 43 H 3.370454 3.441535 1.087211 2.134141 9.028358 44 H 3.940718 2.191484 2.128559 1.084099 10.783303 31 32 33 34 35 31 H 0.000000 32 H 7.554904 0.000000 33 H 7.029815 3.918485 0.000000 34 H 8.715853 9.165124 11.837653 0.000000 35 H 8.268694 9.898770 11.948337 2.400531 0.000000 36 H 8.910781 13.507893 15.032092 6.941156 6.859475 37 H 4.694280 7.849874 9.032979 4.624718 3.642266 38 H 4.212612 8.776736 9.794456 5.174812 4.423744 39 H 7.607685 9.093519 11.586343 3.124590 4.664607 40 H 5.902374 7.218019 9.401948 2.894217 3.471557 41 H 8.675466 10.915338 13.174526 2.544563 2.941099 42 H 6.813353 10.067020 11.727235 3.427879 2.352723 43 H 8.480808 10.411219 12.818662 5.066418 6.559150 44 H 9.769416 12.612753 14.747071 7.262982 8.459260 36 37 38 39 40 36 H 0.000000 37 H 7.114940 0.000000 38 H 5.694061 1.788615 0.000000 39 H 5.289190 4.999883 4.569501 0.000000 40 H 6.771955 2.569829 3.047807 2.849088 0.000000 41 H 4.535507 4.923186 4.652352 2.869996 3.792449 42 H 4.900648 2.861533 2.618601 3.827850 3.055785 43 H 4.780480 6.729044 5.866108 2.106830 4.803730 44 H 4.226236 8.594690 7.371356 4.483437 7.060358 41 42 43 44 41 H 0.000000 42 H 2.410929 0.000000 43 H 4.158528 5.364818 0.000000 44 H 5.726552 6.938130 2.495879 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.955938 -0.989135 0.295975 2 15 0 1.465180 -0.365040 1.730171 3 15 0 6.162581 0.210639 -1.191978 4 8 0 2.671774 -0.078843 0.647017 5 8 0 5.044340 0.210848 -0.025098 6 8 0 0.227049 0.069189 0.821018 7 8 0 3.566099 -1.550243 -1.148119 8 8 0 1.357175 -1.964465 1.744055 9 8 0 7.515253 0.519040 -0.403148 10 8 0 5.911975 1.597508 -1.954890 11 8 0 -3.413230 3.014396 -1.584068 12 8 0 -2.227881 3.595298 0.883546 13 8 0 -2.521100 0.215366 -0.234668 14 8 0 4.415847 -1.912510 1.347911 15 8 0 1.637270 0.310058 3.030044 16 8 0 6.129024 -1.022180 -2.028271 17 8 0 -5.113996 0.363220 1.345919 18 8 0 -7.719287 -2.891661 -0.542019 19 7 0 -4.749516 -0.134094 -0.882095 20 7 0 -6.405010 -1.241104 0.346904 21 6 0 -0.870857 0.817367 1.403855 22 6 0 -3.598248 0.760172 -0.969504 23 6 0 -1.746843 1.308069 0.275643 24 6 0 -3.809361 2.217849 -0.479624 25 6 0 -2.815807 2.321239 0.703627 26 6 0 -5.397078 -0.290174 0.356926 27 6 0 -6.823746 -2.083363 -0.709788 28 6 0 -5.091920 -0.922837 -1.968643 29 6 0 -6.074102 -1.845457 -1.941639 30 1 0 4.381987 -1.806625 -1.647220 31 1 0 1.908342 -2.346547 2.454954 32 1 0 5.682925 1.432006 -2.888419 33 1 0 8.048247 -0.288677 -0.280925 34 1 0 -3.009063 3.827431 -1.241967 35 1 0 -2.923144 4.230220 1.122969 36 1 0 -6.866548 -1.381181 1.241944 37 1 0 -0.478627 1.666323 1.969656 38 1 0 -1.449619 0.167392 2.067252 39 1 0 -3.350157 0.824713 -2.035945 40 1 0 -1.126416 1.752665 -0.515688 41 1 0 -4.843962 2.422117 -0.177526 42 1 0 -3.303137 1.961940 1.618770 43 1 0 -4.500061 -0.735837 -2.861257 44 1 0 -6.319296 -2.443860 -2.811733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2618677 0.0468569 0.0457031 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3597.2458115864 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.15721541 A.U. after 15 cycles Convg = 0.8674D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007690011 RMS 0.001612372 Step number 18 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00124 0.00253 0.00437 0.00684 0.00910 Eigenvalues --- 0.01375 0.02040 0.02199 0.02482 0.02538 Eigenvalues --- 0.02598 0.02659 0.02671 0.02758 0.02799 Eigenvalues --- 0.02853 0.03146 0.03430 0.03841 0.04113 Eigenvalues --- 0.04407 0.05103 0.05191 0.05261 0.05320 Eigenvalues --- 0.05381 0.05432 0.05476 0.05489 0.05510 Eigenvalues --- 0.05535 0.05724 0.05822 0.05974 0.06016 Eigenvalues --- 0.06589 0.07053 0.08129 0.08774 0.10397 Eigenvalues --- 0.11502 0.12793 0.13357 0.13541 0.13789 Eigenvalues --- 0.14270 0.14708 0.14783 0.14978 0.15355 Eigenvalues --- 0.15806 0.15962 0.15985 0.15999 0.16005 Eigenvalues --- 0.16014 0.16083 0.16171 0.16291 0.16299 Eigenvalues --- 0.16836 0.17811 0.18589 0.20147 0.20493 Eigenvalues --- 0.21339 0.21527 0.21671 0.21833 0.21925 Eigenvalues --- 0.22184 0.22376 0.22711 0.23552 0.23634 Eigenvalues --- 0.24576 0.24793 0.25014 0.25271 0.25724 Eigenvalues --- 0.26474 0.27095 0.27385 0.27998 0.33639 Eigenvalues --- 0.33889 0.34071 0.34312 0.34327 0.34833 Eigenvalues --- 0.37027 0.38143 0.38831 0.41365 0.42305 Eigenvalues --- 0.47235 0.48495 0.49125 0.50235 0.51016 Eigenvalues --- 0.51263 0.51336 0.54395 0.55757 0.58896 Eigenvalues --- 0.61039 0.62226 0.63065 0.69873 0.76938 Eigenvalues --- 0.77133 0.77170 0.79530 0.92018 0.92534 Eigenvalues --- 0.93463 0.94342 0.94842 0.95545 0.97034 Eigenvalues --- 0.97819 0.99056 0.99900 1.00022 1.00139 Eigenvalues --- 1.034341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.659 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.66192 -0.66192 Cosine: 0.992 > 0.970 Length: 1.007 GDIIS step was calculated using 2 of the last 18 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.678 Iteration 1 RMS(Cart)= 0.13494821 RMS(Int)= 0.02927512 Iteration 2 RMS(Cart)= 0.02690933 RMS(Int)= 0.00623994 Iteration 3 RMS(Cart)= 0.00625905 RMS(Int)= 0.00022081 Iteration 4 RMS(Cart)= 0.00018248 RMS(Int)= 0.00012257 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00012257 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04764 -0.00567 0.00194 -0.00002 0.00192 3.04956 R2 3.12100 -0.00303 0.00655 0.00672 0.01327 3.13427 R3 3.01897 -0.00226 0.00353 0.00611 0.00964 3.02861 R4 2.78419 -0.00091 0.00075 0.00084 0.00159 2.78578 R5 3.11146 -0.00037 0.00607 0.00977 0.01584 3.12730 R6 3.01652 -0.00383 0.00507 0.00664 0.01171 3.02823 R7 3.02947 0.00295 0.00585 0.01417 0.02002 3.04950 R8 2.78697 -0.00213 0.00065 -0.00006 0.00059 2.78756 R9 3.05416 -0.00082 0.00348 0.00779 0.01127 3.06542 R10 3.01593 0.00116 0.00691 0.01504 0.02195 3.03788 R11 3.02842 -0.00258 0.00645 0.00998 0.01643 3.04486 R12 2.81585 -0.00268 0.00110 -0.00110 0.00001 2.81586 R13 2.74164 -0.00089 0.00355 0.00572 0.00927 2.75091 R14 1.87122 -0.00287 0.00326 0.00150 0.00476 1.87598 R15 1.84686 -0.00316 0.00128 -0.00016 0.00112 1.84798 R16 1.84326 -0.00312 0.00121 -0.00012 0.00109 1.84435 R17 1.84317 -0.00335 0.00156 0.00028 0.00184 1.84501 R18 2.67995 0.00144 0.00227 0.00751 0.00978 2.68973 R19 1.83353 0.00270 0.00255 0.00776 0.01031 1.84384 R20 2.67331 0.00308 0.00345 0.00798 0.01143 2.68475 R21 1.83589 -0.00076 0.00100 0.00106 0.00207 1.83796 R22 2.67050 0.00356 0.00139 0.00871 0.01017 2.68067 R23 2.70824 -0.00036 0.00083 -0.00098 -0.00013 2.70811 R24 2.30296 0.00226 0.00015 0.00252 0.00266 2.30562 R25 2.30166 0.00016 0.00001 0.00067 0.00068 2.30234 R26 2.75976 0.00073 -0.00081 0.00068 -0.00013 2.75963 R27 2.65832 -0.00255 0.00101 -0.00195 -0.00096 2.65737 R28 2.61844 -0.00153 -0.00066 -0.00262 -0.00329 2.61515 R29 2.61868 -0.00355 -0.00017 -0.00402 -0.00420 2.61449 R30 2.67337 -0.00135 0.00255 0.00368 0.00624 2.67961 R31 1.92134 -0.00207 0.00035 -0.00134 -0.00099 1.92035 R32 2.85405 0.00004 0.00032 0.00106 0.00138 2.85543 R33 2.06552 0.00021 -0.00013 0.00042 0.00029 2.06580 R34 2.06796 -0.00010 -0.00059 -0.00129 -0.00188 2.06608 R35 2.93326 0.00236 -0.00179 0.00260 0.00078 2.93404 R36 2.07269 -0.00093 0.00009 -0.00205 -0.00196 2.07073 R37 2.89835 0.00002 0.00215 0.00707 0.00926 2.90762 R38 2.07767 -0.00017 -0.00026 -0.00061 -0.00087 2.07680 R39 2.92628 -0.00269 -0.00607 -0.01568 -0.02184 2.90444 R40 2.07301 -0.00087 0.00097 -0.00188 -0.00091 2.07210 R41 2.07360 -0.00170 0.00012 -0.00261 -0.00250 2.07110 R42 2.76186 -0.00353 -0.00002 -0.00458 -0.00458 2.75728 R43 2.54702 0.00042 0.00057 0.00199 0.00256 2.54958 R44 2.05453 -0.00191 0.00073 -0.00092 -0.00019 2.05434 R45 2.04865 -0.00173 0.00041 -0.00124 -0.00083 2.04782 A1 1.72841 0.00043 0.00001 0.00575 0.00576 1.73417 A2 1.77287 0.00180 -0.00132 0.00348 0.00217 1.77504 A3 2.03409 -0.00080 -0.00195 -0.00478 -0.00674 2.02735 A4 1.81344 -0.00077 -0.00270 -0.00951 -0.01221 1.80124 A5 1.96975 0.00112 0.00056 0.00319 0.00376 1.97351 A6 2.09606 -0.00145 0.00445 0.00202 0.00648 2.10255 A7 1.71777 0.00065 -0.00104 0.00170 0.00063 1.71840 A8 1.80132 0.00036 -0.00386 -0.00286 -0.00673 1.79459 A9 1.99846 -0.00048 0.00225 -0.00129 0.00096 1.99942 A10 1.79679 -0.00089 -0.00075 -0.00563 -0.00639 1.79040 A11 2.05780 0.00025 -0.00007 0.00128 0.00121 2.05901 A12 2.04533 0.00017 0.00237 0.00552 0.00790 2.05323 A13 1.80240 0.00211 0.00572 0.01347 0.01918 1.82158 A14 1.80843 -0.00099 -0.00023 -0.00654 -0.00673 1.80169 A15 1.97114 -0.00140 -0.00294 -0.01088 -0.01387 1.95727 A16 1.77277 -0.00049 -0.00437 -0.00565 -0.00998 1.76280 A17 2.04470 -0.00024 0.00135 0.00453 0.00590 2.05060 A18 2.03229 0.00111 0.00080 0.00537 0.00613 2.03842 A19 2.25054 -0.00697 -0.00262 -0.01442 -0.01704 2.23350 A20 2.20960 -0.00769 0.00064 -0.01880 -0.01817 2.19143 A21 2.09260 -0.00188 0.00112 -0.00251 -0.00139 2.09121 A22 1.92356 -0.00012 -0.00329 -0.00282 -0.00611 1.91745 A23 1.93730 -0.00018 -0.00460 -0.00557 -0.01016 1.92713 A24 1.94448 -0.00003 -0.00128 -0.00133 -0.00261 1.94187 A25 1.92359 0.00027 -0.00401 -0.00371 -0.00772 1.91587 A26 1.88854 -0.00379 -0.00461 -0.03025 -0.03486 1.85368 A27 1.89917 -0.00130 -0.00144 -0.01196 -0.01340 1.88577 A28 1.87864 0.00055 -0.00523 0.00474 -0.00069 1.87795 A29 2.07550 0.00026 0.00299 0.00756 0.01049 2.08599 A30 2.09029 0.00013 -0.00195 -0.00463 -0.00667 2.08362 A31 2.11036 -0.00039 0.00014 -0.00091 -0.00106 2.10930 A32 2.25138 -0.00042 0.00085 -0.00020 0.00053 2.25191 A33 2.00243 0.00041 -0.00018 0.00156 0.00142 2.00385 A34 2.02768 0.00003 -0.00069 -0.00071 -0.00136 2.02632 A35 1.88218 0.00103 -0.00396 -0.00269 -0.00664 1.87554 A36 1.91446 -0.00036 -0.00019 -0.00124 -0.00141 1.91305 A37 1.91502 -0.00069 0.00062 -0.00345 -0.00283 1.91220 A38 1.92034 -0.00007 0.00296 0.00498 0.00793 1.92827 A39 1.91673 -0.00003 0.00132 0.00243 0.00372 1.92045 A40 1.91485 0.00012 -0.00077 -0.00009 -0.00091 1.91395 A41 1.91100 0.00044 -0.00131 -0.01125 -0.01253 1.89847 A42 1.87717 -0.00130 -0.00125 -0.00235 -0.00371 1.87345 A43 1.93464 -0.00061 0.00010 0.00187 0.00202 1.93665 A44 2.03638 0.00102 0.00578 0.01301 0.01890 2.05528 A45 1.84683 0.00009 -0.00098 -0.00048 -0.00153 1.84530 A46 1.85705 0.00032 -0.00243 -0.00046 -0.00293 1.85412 A47 1.90882 0.00133 -0.00322 -0.00397 -0.00710 1.90172 A48 1.79927 -0.00093 -0.00400 0.00668 0.00260 1.80187 A49 1.93574 -0.00030 0.00080 -0.00448 -0.00371 1.93203 A50 1.99371 -0.00048 0.00558 0.00251 0.00812 2.00183 A51 1.91957 -0.00024 0.00101 -0.00155 -0.00061 1.91896 A52 1.90394 0.00058 -0.00043 0.00099 0.00053 1.90447 A53 1.81696 0.00550 -0.00527 0.04342 0.03855 1.85551 A54 1.95882 -0.00447 -0.00519 -0.04101 -0.04650 1.91232 A55 1.95338 -0.00046 0.00090 -0.01313 -0.01294 1.94044 A56 1.78912 -0.00035 0.00078 0.00878 0.00961 1.79873 A57 1.97148 -0.00094 0.00530 0.00120 0.00641 1.97789 A58 1.96304 0.00098 0.00301 0.00501 0.00760 1.97064 A59 1.91853 0.00124 0.00702 0.00754 0.01447 1.93300 A60 2.00862 -0.00330 -0.00844 -0.04058 -0.04881 1.95981 A61 1.95347 0.00110 -0.00289 0.00205 -0.00101 1.95246 A62 1.76181 0.00220 -0.00338 0.00967 0.00599 1.76780 A63 1.90282 -0.00139 0.00171 0.00942 0.01096 1.91378 A64 1.90758 0.00024 0.00652 0.01473 0.02103 1.92861 A65 2.15121 -0.00048 0.00028 -0.00173 -0.00164 2.14956 A66 2.14450 -0.00051 0.00037 0.00041 0.00059 2.14508 A67 1.98733 0.00099 -0.00035 0.00177 0.00103 1.98836 A68 2.10581 -0.00061 -0.00028 -0.00186 -0.00210 2.10371 A69 2.21587 -0.00000 0.00123 0.00239 0.00366 2.21953 A70 1.96149 0.00061 -0.00095 -0.00052 -0.00156 1.95994 A71 2.15798 -0.00038 0.00090 0.00130 0.00207 2.16005 A72 1.99476 0.00048 0.00096 0.00352 0.00453 1.99929 A73 2.13044 -0.00009 -0.00185 -0.00480 -0.00659 2.12385 A74 2.09681 -0.00041 0.00003 -0.00048 -0.00056 2.09625 A75 2.06078 0.00060 0.00058 0.00343 0.00405 2.06483 A76 2.12537 -0.00019 -0.00066 -0.00298 -0.00359 2.12178 D1 -2.55210 0.00039 0.06691 0.06659 0.13351 -2.41859 D2 1.87555 0.00068 0.07003 0.07425 0.14428 2.01983 D3 -0.43555 0.00166 0.06664 0.07205 0.13869 -0.29685 D4 -2.45773 -0.00119 -0.05607 -0.02186 -0.07791 -2.53565 D5 -0.63561 0.00066 -0.05808 -0.01866 -0.07675 -0.71236 D6 1.66261 -0.00103 -0.05403 -0.02125 -0.07528 1.58732 D7 2.73014 -0.00041 -0.02870 -0.04361 -0.07232 2.65782 D8 0.94187 -0.00120 -0.02759 -0.04825 -0.07585 0.86603 D9 -1.27993 -0.00094 -0.02924 -0.04545 -0.07468 -1.35461 D10 -2.37685 0.00008 -0.05899 -0.02887 -0.08787 -2.46472 D11 -0.53534 -0.00059 -0.06094 -0.03493 -0.09586 -0.63120 D12 1.70773 -0.00041 -0.05937 -0.03090 -0.09027 1.61747 D13 -2.44213 -0.00044 0.03914 -0.00025 0.03888 -2.40324 D14 1.99579 -0.00080 0.04365 0.00350 0.04714 2.04293 D15 -0.28560 -0.00044 0.04114 0.00006 0.04120 -0.24440 D16 1.62729 -0.00151 0.00516 -0.03580 -0.03066 1.59662 D17 -2.87526 -0.00097 0.00272 -0.03643 -0.03369 -2.90895 D18 -0.58638 -0.00128 0.00375 -0.03551 -0.03176 -0.61813 D19 -2.20980 -0.00022 0.08006 0.06991 0.14999 -2.05981 D20 2.23004 -0.00005 0.08301 0.07376 0.15685 2.38689 D21 0.01574 0.00013 0.08401 0.07844 0.16235 0.17809 D22 1.79778 -0.00076 0.00717 -0.02813 -0.02086 1.77693 D23 -2.61497 -0.00136 0.00725 -0.03299 -0.02578 -2.64075 D24 -0.38072 -0.00046 0.00564 -0.02758 -0.02201 -0.40273 D25 -2.08330 0.00140 0.04083 0.02638 0.06724 -2.01606 D26 2.33415 -0.00042 0.03616 0.01566 0.05182 2.38597 D27 0.09194 -0.00045 0.03738 0.01077 0.04813 0.14007 D28 2.95566 -0.00000 -0.00537 -0.00245 -0.00783 2.94783 D29 0.86438 -0.00032 -0.00648 -0.00615 -0.01264 0.85175 D30 -1.24029 0.00018 -0.00579 -0.00310 -0.00888 -1.24917 D31 -2.55131 0.00131 0.20872 0.23798 0.44707 -2.10424 D32 -0.62938 0.00194 0.20456 0.25394 0.45768 -0.17170 D33 1.59701 -0.00079 0.20513 0.21620 0.42178 2.01879 D34 3.10664 0.00325 0.00433 0.18935 0.19352 -2.98302 D35 1.13234 0.00163 0.00884 0.19634 0.20558 1.33791 D36 -1.05933 0.00308 0.00941 0.20789 0.21705 -0.84228 D37 -2.60120 -0.00036 -0.01662 -0.00085 -0.01740 -2.61860 D38 -0.37249 0.00032 -0.01111 0.00629 -0.00467 -0.37716 D39 1.65096 -0.00038 -0.01469 0.00540 -0.00924 1.64172 D40 2.82834 -0.00124 0.01776 -0.02108 -0.00332 2.82502 D41 0.70084 -0.00081 0.01509 -0.02580 -0.01075 0.69009 D42 -1.33476 -0.00085 0.01741 -0.02855 -0.01110 -1.34586 D43 1.18402 0.00040 0.00543 0.03489 0.04022 1.22424 D44 -0.95234 0.00103 0.00392 0.03765 0.04167 -0.91066 D45 -3.01327 -0.00004 0.00429 0.03092 0.03524 -2.97803 D46 -1.83160 0.00038 -0.00426 0.01697 0.01259 -1.81900 D47 2.31523 0.00101 -0.00577 0.01973 0.01404 2.32928 D48 0.25430 -0.00006 -0.00539 0.01299 0.00761 0.26191 D49 0.10400 0.00027 -0.00552 -0.01360 -0.01922 0.08478 D50 -3.05567 -0.00016 0.00534 0.01341 0.01859 -3.03708 D51 3.11812 0.00033 0.00410 0.00427 0.00842 3.12654 D52 -0.04155 -0.00010 0.01496 0.03128 0.04623 0.00468 D53 3.05222 0.00007 -0.00000 -0.00103 -0.00120 3.05103 D54 -0.09253 -0.00000 0.00141 0.00112 0.00240 -0.09013 D55 0.03918 0.00000 -0.01013 -0.01993 -0.03004 0.00913 D56 -3.10558 -0.00007 -0.00872 -0.01778 -0.02645 -3.13203 D57 -3.11935 -0.00042 0.00079 0.00190 0.00265 -3.11670 D58 0.04024 0.00001 -0.01003 -0.02496 -0.03503 0.00521 D59 -0.04331 0.00003 0.00060 0.01453 0.01512 -0.02819 D60 3.11628 0.00045 -0.01021 -0.01234 -0.02256 3.09372 D61 3.11603 0.00002 -0.00126 0.00415 0.00289 3.11892 D62 -0.02949 0.00013 -0.00052 0.00487 0.00435 -0.02513 D63 0.04078 -0.00044 -0.00109 -0.00870 -0.00980 0.03098 D64 -3.10473 -0.00033 -0.00035 -0.00798 -0.00834 -3.11307 D65 1.31294 0.00003 0.01182 -0.05343 -0.04156 1.27138 D66 -2.96437 -0.00054 0.00807 -0.04621 -0.03819 -3.00255 D67 -0.81689 -0.00031 0.01226 -0.04429 -0.03201 -0.84890 D68 -2.88269 0.00018 0.01094 -0.05367 -0.04272 -2.92541 D69 -0.87682 -0.00039 0.00718 -0.04646 -0.03934 -0.91616 D70 1.27067 -0.00016 0.01137 -0.04453 -0.03317 1.23750 D71 -0.77321 0.00026 0.01269 -0.04905 -0.03631 -0.80952 D72 1.23266 -0.00031 0.00893 -0.04184 -0.03294 1.19972 D73 -2.90304 -0.00008 0.01313 -0.03991 -0.02677 -2.92981 D74 1.94162 -0.00331 -0.00557 -0.01272 -0.01827 1.92335 D75 -0.10194 -0.00034 0.00185 0.01243 0.01429 -0.08766 D76 -2.21868 -0.00082 -0.00492 0.00025 -0.00451 -2.22319 D77 -2.18769 -0.00306 -0.00422 -0.02029 -0.02453 -2.21222 D78 2.05193 -0.00009 0.00319 0.00487 0.00803 2.05996 D79 -0.06480 -0.00056 -0.00357 -0.00732 -0.01077 -0.07557 D80 -0.13233 -0.00210 -0.00375 -0.01347 -0.01722 -0.14954 D81 -2.17589 0.00087 0.00366 0.01169 0.01534 -2.16055 D82 1.99056 0.00039 -0.00310 -0.00049 -0.00345 1.98711 D83 -2.85866 0.00171 -0.00555 0.06905 0.06367 -2.79500 D84 -0.72997 -0.00034 -0.01392 0.03083 0.01697 -0.71301 D85 1.27724 0.00045 -0.00754 0.05543 0.04788 1.32512 D86 1.35532 0.00094 -0.00198 0.06830 0.06643 1.42176 D87 -2.79917 -0.00111 -0.01035 0.03008 0.01973 -2.77944 D88 -0.79196 -0.00032 -0.00398 0.05469 0.05065 -0.74132 D89 -0.80060 0.00115 -0.00689 0.06777 0.06098 -0.73963 D90 1.32808 -0.00090 -0.01526 0.02956 0.01428 1.34236 D91 -2.94789 -0.00011 -0.00889 0.05416 0.04519 -2.90270 D92 0.61797 -0.00258 0.01706 -0.06810 -0.05080 0.56717 D93 -1.44636 -0.00392 0.01482 -0.06417 -0.04917 -1.49554 D94 2.83318 -0.00349 0.01204 -0.08487 -0.07276 2.76042 D95 2.55741 0.00179 0.00930 -0.02978 -0.02047 2.53693 D96 0.49307 0.00046 0.00706 -0.02584 -0.01884 0.47423 D97 -1.51057 0.00088 0.00429 -0.04654 -0.04243 -1.55300 D98 -1.60327 0.00095 0.01762 -0.02029 -0.00259 -1.60586 D99 2.61558 -0.00039 0.01539 -0.01636 -0.00097 2.61462 D100 0.61194 0.00004 0.01261 -0.03706 -0.02455 0.58739 D101 -3.12568 -0.00007 0.00740 0.01056 0.01798 -3.10771 D102 -0.00638 0.00014 0.00475 0.00869 0.01341 0.00703 D103 0.02013 -0.00018 0.00660 0.00980 0.01641 0.03654 D104 3.13943 0.00002 0.00395 0.00792 0.01185 -3.13191 D105 -0.02737 0.00013 -0.00163 -0.00249 -0.00416 -0.03152 D106 3.13736 -0.00009 0.00111 -0.00063 0.00046 3.13782 D107 3.11763 0.00021 -0.00316 -0.00482 -0.00802 3.10961 D108 -0.00083 -0.00002 -0.00042 -0.00296 -0.00341 -0.00423 Item Value Threshold Converged? Maximum Force 0.007690 0.002500 NO RMS Force 0.001612 0.001667 YES Maximum Displacement 0.575571 0.010000 NO RMS Displacement 0.138461 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.937527 0.000000 3 P 2.917465 5.565709 0.000000 4 O 1.613758 1.654894 3.991984 0.000000 5 O 1.658586 4.000212 1.622153 2.495152 0.000000 6 O 3.948261 1.602468 6.377344 2.467104 4.930051 7 O 1.602672 3.832265 3.141413 2.494377 2.556123 8 O 3.146048 1.613724 6.056110 2.555025 4.633636 9 O 3.890232 6.423974 1.607577 5.022131 2.551466 10 O 4.012334 6.202723 1.611269 4.606582 2.534535 11 O 8.648685 6.807191 10.205869 7.187218 9.122762 12 O 7.797363 5.577146 9.423266 6.199292 8.130071 13 O 6.630743 4.457639 8.888442 5.245170 7.604900 14 O 1.474172 3.304809 3.708166 2.622013 2.615451 15 O 3.769733 1.475114 6.094310 2.635112 4.472472 16 O 3.157851 6.013260 1.490089 4.450625 2.583391 17 O 9.290737 6.663429 11.718575 7.859497 10.308988 18 O 11.790585 9.693168 14.327703 10.721835 13.113016 19 N 8.831646 6.703838 11.088123 7.529999 9.872393 20 N 10.351500 7.990757 12.866195 9.103336 11.553848 21 C 5.290232 2.647052 7.590457 3.733090 6.109155 22 C 7.889998 5.833912 9.970426 6.509018 8.771273 23 C 6.177639 3.907126 8.251664 4.641093 6.915432 24 C 8.474433 6.277435 10.376506 6.965966 9.143043 25 C 7.583939 5.179816 9.543257 6.002078 8.197578 26 C 9.411122 6.993382 11.832909 8.067026 10.504900 27 C 10.837356 8.728857 13.311082 9.709456 12.097481 28 C 9.306392 7.478219 11.504880 8.153787 10.407386 29 C 10.271286 8.430601 12.574856 9.192878 11.473952 30 H 2.152943 4.751658 2.666945 3.334892 2.627248 31 H 3.229551 2.159033 6.083336 2.985370 4.681513 32 H 4.406955 6.605517 2.147952 4.971951 3.152195 33 H 4.106919 6.771857 2.162114 5.435924 3.077407 34 H 8.266436 6.471815 9.683076 6.776881 8.598330 35 H 8.709306 6.402181 10.323268 7.104415 9.019043 36 H 10.861220 8.368720 13.455769 9.603350 12.084423 37 H 5.410237 2.822890 7.490605 3.818391 5.982020 38 H 5.832691 2.990944 8.339592 4.374996 6.812663 39 H 7.923118 6.215655 9.801187 6.632629 8.738139 40 H 5.864540 4.037245 7.643752 4.368237 6.428500 41 H 9.485051 7.159159 11.443679 7.962986 10.180095 42 H 7.972214 5.321789 10.115046 6.393913 8.682047 43 H 9.011084 7.464512 11.024492 7.923505 10.039102 44 H 10.773500 9.147318 13.003493 9.800054 11.993821 6 7 8 9 10 6 O 0.000000 7 O 4.334006 0.000000 8 O 2.509714 3.777709 0.000000 9 O 7.469679 4.487619 6.902365 0.000000 10 O 6.754896 4.118543 6.993170 2.483757 0.000000 11 O 5.272612 8.496214 7.677063 11.506855 9.846587 12 O 4.371124 8.143273 6.773150 10.462457 9.107999 13 O 2.911985 6.549153 4.852649 10.150906 9.051427 14 O 4.643077 2.671635 3.033406 4.194697 5.055445 15 O 2.638438 4.994094 2.643635 6.653752 6.661182 16 O 6.712933 2.704724 6.174907 2.648806 2.642171 17 O 5.392593 9.422350 6.920383 12.847804 11.906783 18 O 8.492888 11.455311 9.272571 15.610911 14.734492 19 N 5.214079 8.573547 6.844448 12.409265 11.227564 20 N 6.722079 10.215207 7.854282 14.095722 13.173049 21 C 1.455720 5.764452 3.613291 8.610783 7.806486 22 C 4.257351 7.679466 6.259212 11.292852 9.986998 23 C 2.392136 6.330376 4.761355 9.430729 8.274208 24 C 4.747926 8.448245 7.013485 11.621628 10.214891 25 C 3.799875 7.821376 6.104899 10.659797 9.430248 26 C 5.637605 9.341683 7.083454 13.056157 12.047249 27 C 7.447457 10.507890 8.434432 14.612882 13.650522 28 C 6.012601 8.825975 7.428166 12.902891 11.678763 29 C 7.056130 9.768213 8.187632 13.959764 12.842961 30 H 5.309708 0.992726 4.674672 4.007436 3.759416 31 H 3.373966 4.093465 0.977911 6.726676 7.161973 32 H 6.978051 4.153747 7.335058 3.240330 0.976336 33 H 7.902687 4.645915 7.038507 0.975987 3.316769 34 H 5.027826 8.226876 7.513614 10.925487 9.241313 35 H 5.246267 9.101148 7.581652 11.315052 9.975005 36 H 7.206029 10.837678 8.202762 14.619100 13.806816 37 H 2.093400 6.099401 4.104271 8.384202 7.594259 38 H 2.092893 6.357656 3.587348 9.294207 8.692929 39 H 4.621713 7.515651 6.637315 11.207414 9.736934 40 H 2.548492 5.886466 5.024284 8.895570 7.517363 41 H 5.671546 9.494034 7.839425 12.663151 11.285844 42 H 4.091953 8.336968 6.135670 11.148992 10.114536 43 H 5.971595 8.384787 7.466067 12.482857 11.129115 44 H 7.798355 10.131634 8.811174 14.429838 13.286540 11 12 13 14 15 11 O 0.000000 12 O 2.658594 0.000000 13 O 3.258633 3.579837 0.000000 14 O 9.707449 8.694107 7.382893 0.000000 15 O 7.361270 5.629535 5.268887 3.859394 0.000000 16 O 10.523314 10.060616 9.033161 3.876914 6.807118 17 O 4.317555 4.419715 3.075322 9.786234 7.004041 18 O 7.453313 8.649292 6.046149 12.157335 10.439246 19 N 3.546685 4.832728 2.340575 9.529518 7.475271 20 N 5.599736 6.452545 4.186893 10.790135 8.590593 21 C 4.488892 3.202334 2.396676 5.918694 3.034626 22 C 2.382861 3.629821 1.418549 8.728311 6.598071 23 C 3.021519 2.436178 1.433071 7.012972 4.481791 24 C 1.423344 2.457034 2.394964 9.362622 6.764540 25 C 2.419412 1.420708 2.330476 8.391059 5.441922 26 C 4.351630 5.077430 2.999251 9.950542 7.558212 27 C 6.261237 7.501262 4.888439 11.294678 9.496995 28 C 4.360349 6.040408 3.285151 10.021009 8.418822 29 C 5.619955 7.231724 4.431148 10.870048 9.360654 30 H 9.314176 9.007546 7.493561 3.033067 5.820654 31 H 8.590490 7.527520 5.775801 2.667353 2.749733 32 H 9.728947 9.251018 9.059914 5.559523 7.223467 33 H 12.165696 11.158228 10.611338 4.133144 7.038267 34 H 0.975719 2.020423 3.538870 9.357701 6.914054 35 H 3.002995 0.972607 4.270002 9.560610 6.324965 36 H 6.309214 6.871161 4.861836 11.199087 8.834488 37 H 4.792708 2.927557 3.341040 6.038900 2.731843 38 H 5.017111 3.762830 2.549390 6.233741 3.226859 39 H 2.287488 4.127219 2.079712 8.883362 7.121787 40 H 2.830971 2.564107 2.091586 6.889563 4.729984 41 H 2.087094 3.017367 3.210745 10.311573 7.545563 42 H 3.340138 2.092725 2.703343 8.613818 5.408372 43 H 4.175001 6.118199 3.405039 9.840182 8.514358 44 H 6.370347 8.158306 5.281291 11.383271 10.167769 16 17 18 19 20 16 O 0.000000 17 O 11.954788 0.000000 18 O 14.116994 4.578087 0.000000 19 N 11.100163 2.311494 4.067820 0.000000 20 N 12.856514 2.288391 2.291387 2.338709 0.000000 21 C 8.053145 4.318763 8.005881 4.593949 6.000679 22 C 10.087082 2.805882 5.522942 1.460333 3.691850 23 C 8.616252 3.704379 7.342385 3.527176 5.321967 24 C 10.690049 2.918766 6.464069 2.579779 4.425286 25 C 10.012815 3.138473 7.297300 3.519469 5.106908 26 C 11.923780 1.220083 3.601231 1.406218 1.383527 27 C 13.149341 3.627354 1.218345 2.852585 1.417988 28 C 11.344991 3.553601 3.580200 1.383880 2.678117 29 C 12.337666 4.076161 2.400287 2.410530 2.389463 30 H 1.852260 10.396907 12.330094 9.482872 11.151122 31 H 6.238246 7.664498 9.982604 7.734666 8.604246 32 H 2.649906 12.001075 14.644083 11.142392 13.161632 33 H 2.716852 13.293944 15.876403 12.842746 14.448054 34 H 10.117224 4.807662 8.284770 4.307868 6.334830 35 H 11.001130 4.473728 8.802498 5.175707 6.576125 36 H 13.494217 2.475014 2.487974 3.246100 1.016204 37 H 8.146273 4.942480 8.929719 5.457901 6.835799 38 H 8.752030 3.786463 7.438728 4.436804 5.439911 39 H 9.827460 3.845996 5.921781 2.049594 4.386645 40 H 8.008573 4.658456 8.053322 4.100881 6.136760 41 H 11.769035 2.573348 6.113035 2.683543 4.059146 42 H 10.606831 2.533196 6.999308 3.632225 4.729285 43 H 10.803784 4.392842 4.512922 2.084972 3.762620 44 H 12.653936 5.159805 2.709105 3.393070 3.382248 21 22 23 24 25 21 C 0.000000 22 C 3.616530 0.000000 23 C 1.511029 2.301140 0.000000 24 C 3.759146 1.552626 2.378118 0.000000 25 C 2.567765 2.418955 1.538646 1.536965 0.000000 26 C 4.801537 2.476612 4.013614 3.097799 3.726947 27 C 6.936597 4.308142 6.183514 5.283948 6.151351 28 C 5.653389 2.455763 4.591103 3.716801 4.784455 29 C 6.712601 3.720700 5.785301 4.895769 5.929626 30 H 6.728926 8.581591 7.266031 9.344921 8.744404 31 H 4.380917 7.188667 5.634808 7.898911 6.915240 32 H 8.054250 9.908517 8.365902 10.190380 9.540187 33 H 9.107793 11.795545 9.981257 12.217234 11.265247 34 H 4.226362 3.010443 2.889257 1.937324 2.277591 35 H 3.980814 4.135960 3.270068 2.753796 1.954615 36 H 6.398623 4.493027 5.881392 5.049600 5.559674 37 H 1.093177 4.396065 2.152725 4.191384 2.773622 38 H 1.093320 3.773609 2.147196 4.020545 2.891518 39 H 4.240026 1.095781 2.854118 2.136027 3.157245 40 H 2.150374 2.707279 1.098996 2.734705 2.163995 41 H 4.567878 2.227361 3.325872 1.096506 2.208317 42 H 2.702584 2.906290 2.168598 2.177924 1.095981 43 H 5.785053 2.569769 4.628611 3.866082 4.984648 44 H 7.590449 4.581847 6.652971 5.800174 6.888155 26 27 28 29 30 26 C 0.000000 27 C 2.528914 0.000000 28 C 2.426652 2.433951 0.000000 29 C 2.856159 1.459088 1.349180 0.000000 30 H 10.291567 11.394775 9.676153 10.607770 0.000000 31 H 7.883779 9.202943 8.329935 9.033250 4.879967 32 H 12.054880 13.556028 11.497456 12.661634 3.720913 33 H 13.469334 14.922121 13.288379 14.287428 4.073664 34 H 5.020646 7.086822 5.204683 6.487459 9.026995 35 H 5.244328 7.696776 6.427235 7.546077 9.968040 36 H 2.031452 2.076346 3.693632 3.311795 11.790582 37 H 5.590351 7.859654 6.591068 7.678238 7.018379 38 H 4.356379 6.452939 5.539353 6.439289 7.341955 39 H 3.340717 4.714351 2.458732 3.807345 8.354396 40 H 4.837882 6.863592 4.980182 6.263792 6.761301 41 H 2.839034 5.003882 3.835201 4.823860 10.403359 42 H 3.416085 5.935066 4.995818 5.975994 9.292265 43 H 3.370379 3.437555 1.087109 2.131427 9.179683 44 H 3.939791 2.191525 2.127311 1.083660 10.915901 31 32 33 34 35 31 H 0.000000 32 H 7.593073 0.000000 33 H 6.768034 3.950222 0.000000 34 H 8.392222 9.170127 11.628821 0.000000 35 H 8.303451 10.136177 12.023178 2.461778 0.000000 36 H 8.879226 13.851014 14.956368 6.985712 6.903607 37 H 4.731879 7.931182 8.947918 4.328770 3.649040 38 H 4.273923 8.973848 9.718095 4.892363 4.375338 39 H 7.601464 9.554920 11.721428 2.988620 4.697171 40 H 5.918341 7.535396 9.499470 2.531764 3.506157 41 H 8.695211 11.274841 13.255934 2.670010 2.964597 42 H 6.870385 10.295406 11.712767 3.293733 2.274901 43 H 8.404249 10.871130 12.883139 5.005311 6.597719 44 H 9.653000 13.041375 14.725190 7.258063 8.504148 36 37 38 39 40 36 H 0.000000 37 H 7.166227 0.000000 38 H 5.707270 1.787355 0.000000 39 H 5.286370 5.005153 4.579814 0.000000 40 H 6.786389 2.563150 3.050744 2.849344 0.000000 41 H 4.576665 4.951258 4.640159 2.869819 3.804213 42 H 4.999160 2.882764 2.616852 3.852653 3.060431 43 H 4.777504 6.713290 5.860779 2.098826 4.777448 44 H 4.227190 8.582881 7.363571 4.469063 7.030486 41 42 43 44 41 H 0.000000 42 H 2.420602 0.000000 43 H 4.186364 5.409547 0.000000 44 H 5.768542 7.004840 2.487553 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.931408 -0.988072 0.205880 2 15 0 1.432376 -0.372426 1.621821 3 15 0 6.284287 0.200541 -1.044222 4 8 0 2.613085 -0.103062 0.493972 5 8 0 5.033251 0.232310 -0.012099 6 8 0 0.164526 0.064979 0.744816 7 8 0 3.656766 -1.504152 -1.286364 8 8 0 1.311450 -1.981547 1.636421 9 8 0 7.581549 0.321601 -0.102544 10 8 0 6.250010 1.667225 -1.710445 11 8 0 -3.494437 3.074718 -1.569034 12 8 0 -2.292724 3.679977 0.723926 13 8 0 -2.568063 0.244851 -0.245263 14 8 0 4.321673 -1.936487 1.264836 15 8 0 1.649764 0.309260 2.911785 16 8 0 6.215596 -0.961499 -1.974441 17 8 0 -5.181545 0.397716 1.368414 18 8 0 -7.669326 -2.994943 -0.437048 19 7 0 -4.796703 -0.143917 -0.845526 20 7 0 -6.414120 -1.274862 0.409260 21 6 0 -0.888732 0.869930 1.346333 22 6 0 -3.669172 0.776464 -0.964449 23 6 0 -1.787200 1.348630 0.229726 24 6 0 -3.874704 2.237933 -0.482252 25 6 0 -2.851006 2.375329 0.655916 26 6 0 -5.451316 -0.281466 0.391410 27 6 0 -6.810607 -2.152780 -0.631291 28 6 0 -5.129253 -0.952445 -1.918287 29 6 0 -6.085677 -1.902950 -1.872661 30 1 0 4.518818 -1.669632 -1.750031 31 1 0 1.906125 -2.362214 2.313003 32 1 0 6.058228 1.592054 -2.664805 33 1 0 8.010362 -0.546180 0.022458 34 1 0 -2.767008 3.635345 -1.239533 35 1 0 -2.950710 4.268362 1.132364 36 1 0 -6.865198 -1.415421 1.308950 37 1 0 -0.445924 1.719958 1.872077 38 1 0 -1.459619 0.258717 2.050504 39 1 0 -3.445915 0.835843 -2.035601 40 1 0 -1.181506 1.774019 -0.582660 41 1 0 -4.901555 2.448602 -0.160504 42 1 0 -3.295239 2.071130 1.610534 43 1 0 -4.553181 -0.764873 -2.820930 44 1 0 -6.319572 -2.514333 -2.736271 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2673707 0.0464144 0.0447943 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3589.5125888253 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.15936979 A.U. after 13 cycles Convg = 0.4105D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009173612 RMS 0.002040421 Step number 19 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.51D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00179 0.00253 0.00442 0.00751 0.01093 Eigenvalues --- 0.01362 0.02030 0.02196 0.02484 0.02541 Eigenvalues --- 0.02597 0.02660 0.02671 0.02757 0.02796 Eigenvalues --- 0.02848 0.03175 0.03432 0.03827 0.04071 Eigenvalues --- 0.04404 0.05034 0.05157 0.05318 0.05331 Eigenvalues --- 0.05378 0.05421 0.05478 0.05510 0.05523 Eigenvalues --- 0.05619 0.05728 0.05780 0.05888 0.06050 Eigenvalues --- 0.06675 0.07248 0.08170 0.08876 0.10435 Eigenvalues --- 0.11526 0.13171 0.13460 0.13536 0.13765 Eigenvalues --- 0.14228 0.14707 0.14912 0.14982 0.15515 Eigenvalues --- 0.15734 0.15953 0.15992 0.16000 0.16004 Eigenvalues --- 0.16021 0.16083 0.16160 0.16263 0.16355 Eigenvalues --- 0.16934 0.17863 0.18619 0.19997 0.20565 Eigenvalues --- 0.21305 0.21553 0.21755 0.21850 0.22044 Eigenvalues --- 0.22170 0.22187 0.22448 0.23411 0.23580 Eigenvalues --- 0.24602 0.24751 0.25012 0.25275 0.25858 Eigenvalues --- 0.26466 0.27318 0.27992 0.28688 0.33638 Eigenvalues --- 0.33894 0.34067 0.34315 0.34323 0.34849 Eigenvalues --- 0.37023 0.37976 0.38894 0.41357 0.42310 Eigenvalues --- 0.47177 0.48495 0.49094 0.49978 0.51030 Eigenvalues --- 0.51239 0.51437 0.54480 0.55764 0.59048 Eigenvalues --- 0.61038 0.62047 0.63234 0.70746 0.76938 Eigenvalues --- 0.77141 0.77172 0.79277 0.91999 0.92242 Eigenvalues --- 0.93458 0.94330 0.94991 0.95559 0.97271 Eigenvalues --- 0.97780 0.99074 0.99902 1.00035 1.00175 Eigenvalues --- 1.031211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.66517 0.33483 Cosine: 0.986 > 0.970 Length: 1.014 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.17203702 RMS(Int)= 0.01408474 Iteration 2 RMS(Cart)= 0.01921685 RMS(Int)= 0.00085442 Iteration 3 RMS(Cart)= 0.00082874 RMS(Int)= 0.00022304 Iteration 4 RMS(Cart)= 0.00000210 RMS(Int)= 0.00022303 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022303 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04956 -0.00668 -0.00064 -0.00528 -0.00592 3.04364 R2 3.13427 -0.00322 -0.00444 -0.00129 -0.00573 3.12854 R3 3.02861 -0.00780 -0.00323 0.00171 -0.00152 3.02709 R4 2.78578 -0.00089 -0.00053 -0.00040 -0.00094 2.78485 R5 3.12730 -0.00368 -0.00530 0.00309 -0.00221 3.12509 R6 3.02823 -0.00833 -0.00392 -0.00163 -0.00555 3.02268 R7 3.04950 -0.00481 -0.00670 0.01108 0.00438 3.05387 R8 2.78756 -0.00280 -0.00020 -0.00193 -0.00213 2.78543 R9 3.06542 -0.00355 -0.00377 0.00729 0.00351 3.06894 R10 3.03788 -0.00757 -0.00735 0.00835 0.00100 3.03888 R11 3.04486 -0.00917 -0.00550 0.00077 -0.00473 3.04012 R12 2.81586 -0.00173 -0.00000 -0.00388 -0.00389 2.81197 R13 2.75091 -0.00381 -0.00310 0.00159 -0.00152 2.74939 R14 1.87598 -0.00255 -0.00159 -0.00461 -0.00621 1.86977 R15 1.84798 -0.00308 -0.00038 -0.00394 -0.00431 1.84367 R16 1.84435 -0.00323 -0.00036 -0.00379 -0.00415 1.84019 R17 1.84501 -0.00380 -0.00062 -0.00417 -0.00478 1.84022 R18 2.68973 -0.00085 -0.00327 0.00747 0.00420 2.69393 R19 1.84384 -0.00011 -0.00345 0.00363 0.00018 1.84402 R20 2.68475 0.00117 -0.00383 0.00832 0.00449 2.68924 R21 1.83796 -0.00214 -0.00069 -0.00255 -0.00325 1.83471 R22 2.68067 0.00191 -0.00340 0.00833 0.00508 2.68575 R23 2.70811 -0.00239 0.00004 -0.00425 -0.00452 2.70359 R24 2.30562 0.00137 -0.00089 0.00446 0.00357 2.30919 R25 2.30234 -0.00070 -0.00023 0.00100 0.00077 2.30311 R26 2.75963 -0.00072 0.00004 0.00268 0.00273 2.76235 R27 2.65737 -0.00317 0.00032 -0.00575 -0.00542 2.65195 R28 2.61515 -0.00077 0.00110 -0.00312 -0.00202 2.61313 R29 2.61449 -0.00268 0.00141 -0.00772 -0.00631 2.60818 R30 2.67961 -0.00254 -0.00209 -0.00016 -0.00224 2.67737 R31 1.92035 -0.00168 0.00033 -0.00368 -0.00335 1.91699 R32 2.85543 -0.00069 -0.00046 0.00016 -0.00030 2.85513 R33 2.06580 0.00011 -0.00010 0.00056 0.00046 2.06627 R34 2.06608 0.00035 0.00063 -0.00013 0.00050 2.06657 R35 2.93404 0.00170 -0.00026 -0.00043 -0.00026 2.93377 R36 2.07073 -0.00050 0.00066 -0.00175 -0.00109 2.06963 R37 2.90762 -0.00150 -0.00310 0.00607 0.00261 2.91023 R38 2.07680 0.00064 0.00029 0.00028 0.00057 2.07737 R39 2.90444 0.00684 0.00731 0.00483 0.01222 2.91667 R40 2.07210 -0.00193 0.00031 -0.00518 -0.00487 2.06722 R41 2.07110 -0.00127 0.00084 -0.00406 -0.00323 2.06788 R42 2.75728 -0.00223 0.00153 -0.00882 -0.00729 2.74998 R43 2.54958 -0.00036 -0.00086 0.00209 0.00123 2.55081 R44 2.05434 -0.00189 0.00006 -0.00386 -0.00380 2.05054 R45 2.04782 -0.00143 0.00028 -0.00372 -0.00344 2.04438 A1 1.73417 -0.00083 -0.00193 0.00378 0.00181 1.73598 A2 1.77504 0.00040 -0.00073 0.00331 0.00253 1.77757 A3 2.02735 -0.00013 0.00226 -0.00823 -0.00599 2.02135 A4 1.80124 0.00368 0.00409 0.01177 0.01585 1.81709 A5 1.97351 -0.00045 -0.00126 0.00021 -0.00104 1.97247 A6 2.10255 -0.00210 -0.00217 -0.00720 -0.00939 2.09315 A7 1.71840 0.00011 -0.00021 0.00599 0.00579 1.72419 A8 1.79459 0.00118 0.00225 0.00308 0.00534 1.79993 A9 1.99942 -0.00061 -0.00032 -0.00638 -0.00671 1.99271 A10 1.79040 -0.00075 0.00214 -0.00737 -0.00524 1.78516 A11 2.05901 0.00034 -0.00041 0.00355 0.00314 2.06215 A12 2.05323 -0.00014 -0.00264 0.00172 -0.00093 2.05230 A13 1.82158 0.00007 -0.00642 0.00626 -0.00016 1.82142 A14 1.80169 -0.00073 0.00225 -0.00769 -0.00544 1.79625 A15 1.95727 0.00165 0.00464 0.00134 0.00600 1.96327 A16 1.76280 0.00019 0.00334 -0.00302 0.00030 1.76310 A17 2.05060 -0.00181 -0.00198 -0.00427 -0.00625 2.04435 A18 2.03842 0.00056 -0.00205 0.00671 0.00467 2.04309 A19 2.23350 -0.00766 0.00571 -0.03071 -0.02500 2.20850 A20 2.19143 -0.00102 0.00608 -0.01350 -0.00742 2.18401 A21 2.09121 -0.00253 0.00047 -0.00817 -0.00771 2.08350 A22 1.91745 0.00046 0.00205 0.00591 0.00796 1.92541 A23 1.92713 0.00017 0.00340 -0.00015 0.00326 1.93039 A24 1.94187 -0.00018 0.00087 0.00021 0.00108 1.94295 A25 1.91587 0.00087 0.00258 0.00461 0.00719 1.92306 A26 1.85368 -0.00042 0.01167 -0.01228 -0.00061 1.85307 A27 1.88577 0.00039 0.00449 -0.00473 -0.00024 1.88553 A28 1.87795 0.00298 0.00023 0.02195 0.02056 1.89851 A29 2.08599 -0.00453 -0.00351 0.00711 0.00359 2.08959 A30 2.08362 0.00398 0.00223 -0.00529 -0.00304 2.08057 A31 2.10930 0.00054 0.00036 -0.00196 -0.00155 2.10775 A32 2.25191 -0.00068 -0.00018 -0.00211 -0.00230 2.24962 A33 2.00385 0.00045 -0.00047 0.00331 0.00277 2.00661 A34 2.02632 0.00025 0.00046 -0.00018 0.00021 2.02653 A35 1.87554 0.00123 0.00222 0.00186 0.00408 1.87962 A36 1.91305 -0.00022 0.00047 -0.00370 -0.00324 1.90982 A37 1.91220 -0.00052 0.00095 -0.00340 -0.00247 1.90973 A38 1.92827 -0.00055 -0.00266 -0.00059 -0.00324 1.92503 A39 1.92045 -0.00035 -0.00125 0.00305 0.00182 1.92227 A40 1.91395 0.00042 0.00030 0.00267 0.00299 1.91693 A41 1.89847 0.00061 0.00420 -0.01413 -0.00987 1.88861 A42 1.87345 -0.00011 0.00124 0.00582 0.00663 1.88008 A43 1.93665 -0.00058 -0.00067 -0.00142 -0.00196 1.93469 A44 2.05528 -0.00195 -0.00633 0.00661 0.00063 2.05591 A45 1.84530 0.00157 0.00051 0.00013 0.00058 1.84588 A46 1.85412 0.00047 0.00098 0.00302 0.00392 1.85805 A47 1.90172 0.00149 0.00238 0.00082 0.00378 1.90550 A48 1.80187 -0.00142 -0.00087 0.02419 0.02214 1.82401 A49 1.93203 0.00052 0.00124 -0.00637 -0.00490 1.92713 A50 2.00183 -0.00104 -0.00272 -0.00947 -0.01164 1.99019 A51 1.91896 -0.00068 0.00020 -0.00607 -0.00619 1.91277 A52 1.90447 0.00117 -0.00018 -0.00172 -0.00193 1.90254 A53 1.85551 0.00469 -0.01291 0.04622 0.03314 1.88866 A54 1.91232 0.00123 0.01557 -0.00808 0.00721 1.91954 A55 1.94044 -0.00348 0.00433 -0.02752 -0.02286 1.91758 A56 1.79873 -0.00342 -0.00322 0.00936 0.00533 1.80406 A57 1.97789 -0.00030 -0.00215 -0.01625 -0.01801 1.95989 A58 1.97064 0.00160 -0.00254 0.00151 -0.00064 1.97000 A59 1.93300 -0.00300 -0.00484 -0.01371 -0.01803 1.91497 A60 1.95981 0.00119 0.01634 -0.01543 0.00136 1.96117 A61 1.95246 0.00125 0.00034 -0.00215 -0.00203 1.95043 A62 1.76780 0.00229 -0.00201 0.02011 0.01694 1.78474 A63 1.91378 -0.00079 -0.00367 0.00978 0.00634 1.92012 A64 1.92861 -0.00097 -0.00704 0.00370 -0.00307 1.92554 A65 2.14956 -0.00135 0.00055 -0.00168 -0.00108 2.14848 A66 2.14508 0.00070 -0.00020 -0.00200 -0.00215 2.14293 A67 1.98836 0.00069 -0.00034 0.00356 0.00333 1.99169 A68 2.10371 -0.00065 0.00070 -0.00285 -0.00216 2.10155 A69 2.21953 -0.00037 -0.00123 0.00111 -0.00013 2.21940 A70 1.95994 0.00102 0.00052 0.00175 0.00229 1.96223 A71 2.16005 -0.00120 -0.00069 0.00017 -0.00051 2.15954 A72 1.99929 0.00036 -0.00152 0.00364 0.00211 2.00140 A73 2.12385 0.00084 0.00221 -0.00380 -0.00161 2.12224 A74 2.09625 -0.00036 0.00019 -0.00118 -0.00099 2.09526 A75 2.06483 0.00029 -0.00136 0.00483 0.00346 2.06830 A76 2.12178 0.00008 0.00120 -0.00348 -0.00230 2.11948 D1 -2.41859 0.00241 -0.04470 -0.03166 -0.07636 -2.49495 D2 2.01983 -0.00131 -0.04831 -0.04573 -0.09404 1.92580 D3 -0.29685 0.00124 -0.04644 -0.03292 -0.07936 -0.37621 D4 -2.53565 -0.00210 0.02609 0.03664 0.06270 -2.47295 D5 -0.71236 -0.00107 0.02570 0.04392 0.06963 -0.64273 D6 1.58732 -0.00121 0.02521 0.04397 0.06920 1.65652 D7 2.65782 -0.00003 0.02422 -0.00401 0.02021 2.67803 D8 0.86603 -0.00024 0.02540 -0.01209 0.01327 0.87929 D9 -1.35461 -0.00144 0.02501 -0.01784 0.00720 -1.34741 D10 -2.46472 -0.00012 0.02942 0.06982 0.09923 -2.36549 D11 -0.63120 -0.00062 0.03210 0.06441 0.09652 -0.53468 D12 1.61747 -0.00029 0.03022 0.06477 0.09500 1.71246 D13 -2.40324 0.00006 -0.01302 -0.07780 -0.09083 -2.49407 D14 2.04293 -0.00104 -0.01579 -0.08106 -0.09684 1.94609 D15 -0.24440 -0.00044 -0.01379 -0.07947 -0.09326 -0.33766 D16 1.59662 -0.00155 0.01027 -0.06508 -0.05480 1.54182 D17 -2.90895 -0.00132 0.01128 -0.05993 -0.04866 -2.95761 D18 -0.61813 -0.00162 0.01063 -0.06038 -0.04975 -0.66788 D19 -2.05981 0.00004 -0.05022 -0.08851 -0.13873 -2.19854 D20 2.38689 0.00005 -0.05252 -0.08468 -0.13722 2.24967 D21 0.17809 -0.00112 -0.05436 -0.08851 -0.14284 0.03525 D22 1.77693 -0.00029 0.00698 -0.04843 -0.04148 1.73545 D23 -2.64075 -0.00099 0.00863 -0.05588 -0.04724 -2.68799 D24 -0.40273 -0.00130 0.00737 -0.05240 -0.04501 -0.44773 D25 -2.01606 -0.00038 -0.02251 -0.04751 -0.07003 -2.08609 D26 2.38597 -0.00031 -0.01735 -0.05109 -0.06844 2.31753 D27 0.14007 0.00152 -0.01612 -0.04751 -0.06362 0.07645 D28 2.94783 -0.00001 0.00262 0.00093 0.00355 2.95138 D29 0.85175 0.00005 0.00423 0.00265 0.00689 0.85863 D30 -1.24917 0.00000 0.00297 0.00377 0.00674 -1.24243 D31 -2.10424 -0.00184 -0.14969 -0.16831 -0.31806 -2.42229 D32 -0.17170 -0.00293 -0.15324 -0.13846 -0.29156 -0.46326 D33 2.01879 -0.00244 -0.14122 -0.16202 -0.30333 1.71545 D34 -2.98302 0.00179 -0.06480 0.24714 0.18186 -2.80116 D35 1.33791 0.00009 -0.06883 0.23964 0.17118 1.50910 D36 -0.84228 -0.00051 -0.07268 0.24836 0.17579 -0.66648 D37 -2.61860 0.00320 0.00583 0.05103 0.05713 -2.56147 D38 -0.37716 0.00109 0.00156 0.05382 0.05582 -0.32134 D39 1.64172 0.00127 0.00309 0.06002 0.06330 1.70502 D40 2.82502 -0.00195 0.00111 -0.08713 -0.08608 2.73894 D41 0.69009 -0.00069 0.00360 -0.08992 -0.08685 0.60325 D42 -1.34586 -0.00151 0.00372 -0.09812 -0.09438 -1.44024 D43 1.22424 -0.00029 -0.01347 0.04755 0.03394 1.25818 D44 -0.91066 0.00079 -0.01395 0.04668 0.03280 -0.87786 D45 -2.97803 0.00019 -0.01180 0.03870 0.02695 -2.95109 D46 -1.81900 -0.00014 -0.00422 0.04926 0.04492 -1.77409 D47 2.32928 0.00094 -0.00470 0.04839 0.04378 2.37306 D48 0.26191 0.00034 -0.00255 0.04042 0.03792 0.29983 D49 0.08478 0.00090 0.00644 0.00120 0.00769 0.09246 D50 -3.03708 -0.00113 -0.00622 0.00752 0.00135 -3.03573 D51 3.12654 0.00094 -0.00282 -0.00072 -0.00354 3.12299 D52 0.00468 -0.00109 -0.01548 0.00559 -0.00988 -0.00520 D53 3.05103 0.00015 0.00040 -0.00350 -0.00303 3.04800 D54 -0.09013 -0.00004 -0.00080 -0.00522 -0.00597 -0.09610 D55 0.00913 0.00059 0.01006 -0.00228 0.00777 0.01690 D56 -3.13203 0.00040 0.00886 -0.00400 0.00483 -3.12720 D57 -3.11670 -0.00117 -0.00089 -0.00544 -0.00631 -3.12301 D58 0.00521 0.00082 0.01173 -0.01173 0.00002 0.00523 D59 -0.02819 -0.00077 -0.00506 0.01893 0.01389 -0.01430 D60 3.09372 0.00123 0.00755 0.01264 0.02022 3.11394 D61 3.11892 -0.00013 -0.00097 0.00573 0.00477 3.12369 D62 -0.02513 -0.00003 -0.00146 0.01252 0.01107 -0.01406 D63 0.03098 -0.00055 0.00328 -0.01899 -0.01568 0.01530 D64 -3.11307 -0.00044 0.00279 -0.01220 -0.00938 -3.12245 D65 1.27138 0.00075 0.01392 -0.02846 -0.01413 1.25725 D66 -3.00255 -0.00065 0.01279 -0.00328 0.00911 -2.99345 D67 -0.84890 -0.00042 0.01072 -0.01733 -0.00662 -0.85552 D68 -2.92541 0.00091 0.01430 -0.03216 -0.01744 -2.94284 D69 -0.91616 -0.00049 0.01317 -0.00697 0.00580 -0.91036 D70 1.23750 -0.00026 0.01111 -0.02103 -0.00993 1.22757 D71 -0.80952 0.00084 0.01216 -0.02719 -0.01462 -0.82415 D72 1.19972 -0.00056 0.01103 -0.00200 0.00862 1.20834 D73 -2.92981 -0.00032 0.00896 -0.01606 -0.00711 -2.93692 D74 1.92335 0.00058 0.00612 0.01593 0.02217 1.94552 D75 -0.08766 -0.00116 -0.00478 0.00266 -0.00205 -0.08971 D76 -2.22319 -0.00071 0.00151 0.00356 0.00504 -2.21814 D77 -2.21222 -0.00010 0.00821 0.00660 0.01493 -2.19729 D78 2.05996 -0.00184 -0.00269 -0.00667 -0.00929 2.05067 D79 -0.07557 -0.00138 0.00361 -0.00577 -0.00220 -0.07777 D80 -0.14954 0.00107 0.00576 0.01310 0.01904 -0.13051 D81 -2.16055 -0.00067 -0.00514 -0.00017 -0.00519 -2.16574 D82 1.98711 -0.00021 0.00116 0.00073 0.00191 1.98901 D83 -2.79500 -0.00128 -0.02132 0.10128 0.08015 -2.71484 D84 -0.71301 0.00002 -0.00568 0.08836 0.08283 -0.63018 D85 1.32512 -0.00025 -0.01603 0.10659 0.09062 1.41574 D86 1.42176 -0.00163 -0.02224 0.08945 0.06728 1.48904 D87 -2.77944 -0.00033 -0.00661 0.07653 0.06995 -2.70949 D88 -0.74132 -0.00061 -0.01696 0.09476 0.07775 -0.66357 D89 -0.73963 -0.00089 -0.02042 0.10566 0.08515 -0.65448 D90 1.34236 0.00041 -0.00478 0.09275 0.08782 1.43018 D91 -2.90270 0.00013 -0.01513 0.11097 0.09562 -2.80709 D92 0.56717 -0.00497 0.01701 -0.11954 -0.10264 0.46453 D93 -1.49554 -0.00330 0.01647 -0.10813 -0.09186 -1.58740 D94 2.76042 -0.00318 0.02436 -0.13115 -0.10666 2.65376 D95 2.53693 -0.00081 0.00685 -0.06581 -0.05911 2.47782 D96 0.47423 0.00086 0.00631 -0.05440 -0.04833 0.42589 D97 -1.55300 0.00098 0.01421 -0.07742 -0.06313 -1.61613 D98 -1.60586 -0.00252 0.00087 -0.07864 -0.07786 -1.68372 D99 2.61462 -0.00085 0.00032 -0.06723 -0.06709 2.54753 D100 0.58739 -0.00073 0.00822 -0.09025 -0.08188 0.50551 D101 -3.10771 -0.00044 -0.00602 -0.00015 -0.00617 -3.11387 D102 0.00703 0.00002 -0.00449 0.00697 0.00250 0.00953 D103 0.03654 -0.00056 -0.00550 -0.00748 -0.01299 0.02355 D104 -3.13191 -0.00009 -0.00397 -0.00036 -0.00432 -3.13622 D105 -0.03152 0.00032 0.00139 0.00338 0.00477 -0.02675 D106 3.13782 -0.00016 -0.00015 -0.00411 -0.00425 3.13357 D107 3.10961 0.00053 0.00269 0.00522 0.00791 3.11752 D108 -0.00423 0.00004 0.00114 -0.00227 -0.00111 -0.00534 Item Value Threshold Converged? Maximum Force 0.009174 0.002500 NO RMS Force 0.002040 0.001667 NO Maximum Displacement 0.972797 0.010000 NO RMS Displacement 0.179757 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.915541 0.000000 3 P 2.910825 5.558135 0.000000 4 O 1.610625 1.653725 3.968656 0.000000 5 O 1.655554 4.014687 1.624012 2.492365 0.000000 6 O 3.905848 1.599531 6.336582 2.470152 4.938205 7 O 1.601866 3.771130 3.123927 2.493885 2.569043 8 O 3.086291 1.616040 5.993395 2.561335 4.595374 9 O 3.948651 6.487514 1.608107 5.036967 2.553198 10 O 3.947225 6.133109 1.608764 4.506745 2.528568 11 O 8.855371 6.936277 10.483079 7.411729 9.437354 12 O 7.857288 5.573770 9.585185 6.262536 8.314744 13 O 6.544425 4.451564 8.784498 5.236244 7.583173 14 O 1.473677 3.274772 3.733328 2.614008 2.611563 15 O 3.783971 1.473986 6.157067 2.627520 4.534794 16 O 3.146362 5.986786 1.488033 4.448789 2.588481 17 O 9.122876 6.547313 11.605768 7.782074 10.253954 18 O 11.467884 9.520740 13.982313 10.555025 12.873012 19 N 8.707853 6.647993 10.966079 7.502469 9.832784 20 N 10.091749 7.836552 12.621973 8.970871 11.392607 21 C 5.277407 2.637881 7.629314 3.763973 6.189674 22 C 7.865653 5.845080 9.950229 6.555187 8.826097 23 C 6.171190 3.903620 8.276937 4.677900 6.994216 24 C 8.507924 6.286872 10.472800 7.044378 9.287087 25 C 7.594205 5.163674 9.627580 6.045645 8.320328 26 C 9.222310 6.879397 11.671902 7.983257 10.417224 27 C 10.559648 8.580807 13.017495 9.572841 11.903590 28 C 9.153818 7.417114 11.321559 8.111481 10.323195 29 C 10.045975 8.325920 12.311823 9.099268 11.318162 30 H 2.155375 4.697889 2.673322 3.338097 2.656485 31 H 3.146057 2.161729 6.002100 2.965573 4.610494 32 H 4.355344 6.547321 2.148828 4.904100 3.176932 33 H 4.171283 6.831900 2.161739 5.458103 3.059252 34 H 8.790575 6.847842 10.308298 7.292032 9.239489 35 H 8.690672 6.293439 10.439268 7.084360 9.135353 36 H 10.578347 8.195244 13.200538 9.451527 11.906728 37 H 5.457398 2.811445 7.632152 3.880145 6.143999 38 H 5.771713 2.975849 8.334984 4.380027 6.853679 39 H 7.981210 6.294130 9.840256 6.752347 8.859029 40 H 5.893872 4.034680 7.690994 4.417953 6.525205 41 H 9.472953 7.119245 11.520376 8.002684 10.297121 42 H 7.935311 5.271675 10.158850 6.397547 8.759278 43 H 8.916196 7.448569 10.878523 7.927709 9.997489 44 H 10.538454 9.045885 12.706433 9.703419 11.815686 6 7 8 9 10 6 O 0.000000 7 O 4.230262 0.000000 8 O 2.503967 3.676504 0.000000 9 O 7.488885 4.526385 6.932577 0.000000 10 O 6.635658 4.007774 6.870894 2.482542 0.000000 11 O 5.404028 8.663534 7.775464 11.792517 10.063652 12 O 4.366852 8.148082 6.734193 10.653233 9.241810 13 O 2.909115 6.362470 4.820942 10.110001 8.860961 14 O 4.591474 2.663315 2.949160 4.327695 5.044494 15 O 2.637414 4.969448 2.643959 6.794360 6.684407 16 O 6.659934 2.710946 6.076916 2.642507 2.642059 17 O 5.317292 9.164189 6.718680 12.805343 11.767375 18 O 8.377827 11.019985 9.001815 15.339588 14.352373 19 N 5.181435 8.355525 6.732175 12.345202 11.040572 20 N 6.617929 9.851735 7.604287 13.924918 12.895605 21 C 1.454917 5.679220 3.553604 8.711072 7.796494 22 C 4.279598 7.572702 6.234914 11.319074 9.888565 23 C 2.394938 6.255500 4.729684 9.500035 8.232562 24 C 4.770998 8.417757 6.974866 11.751979 10.262117 25 C 3.796514 7.767163 6.044489 10.785280 9.474380 26 C 5.561795 9.055661 6.887365 12.963650 11.846480 27 C 7.347410 10.120533 8.197855 14.390429 13.312027 28 C 5.973763 8.574580 7.317148 12.775374 11.417800 29 C 6.985669 9.435929 8.016852 13.758949 12.513427 30 H 5.210715 0.989442 4.560240 4.064641 3.687491 31 H 3.372151 3.980686 0.975629 6.749852 7.037364 32 H 6.870177 4.048554 7.211679 3.218509 0.973805 33 H 7.925087 4.716112 7.070672 0.973788 3.323110 34 H 5.406448 8.734204 7.858984 11.541333 9.810805 35 H 5.170720 9.055376 7.439785 11.447739 10.090816 36 H 7.091637 10.451689 7.921889 14.442504 13.531395 37 H 2.090566 6.089782 4.041753 8.577532 7.710056 38 H 2.090625 6.203268 3.483646 9.373979 8.651885 39 H 4.702541 7.502425 6.698847 11.279473 9.675276 40 H 2.549760 5.877986 5.026753 8.959595 7.479385 41 H 5.654803 9.416764 7.731250 12.778356 11.335409 42 H 4.070855 8.234372 6.034367 11.245476 10.130007 43 H 5.966922 8.199145 7.420684 12.382655 10.885429 44 H 7.729361 9.788513 8.651128 14.191826 12.914085 11 12 13 14 15 11 O 0.000000 12 O 2.643845 0.000000 13 O 3.303999 3.570559 0.000000 14 O 9.861900 8.714682 7.282913 0.000000 15 O 7.452330 5.615852 5.284009 3.870876 0.000000 16 O 10.809763 10.204364 8.899400 3.856134 6.836908 17 O 4.288586 4.437970 3.108037 9.555484 6.907518 18 O 7.464518 8.659772 6.032441 11.760660 10.298624 19 N 3.569291 4.837165 2.335616 9.360503 7.432962 20 N 5.598129 6.466325 4.187124 10.461312 8.464516 21 C 4.574815 3.215962 2.397851 5.873058 3.039611 22 C 2.413677 3.621746 1.421236 8.669565 6.609839 23 C 3.112015 2.424011 1.430680 6.976982 4.475516 24 C 1.425565 2.465558 2.402773 9.345164 6.762007 25 C 2.432723 1.423084 2.349988 8.357155 5.418990 26 C 4.347309 5.092678 3.010779 9.702111 7.466730 27 C 6.275271 7.510174 4.873545 10.951561 9.377760 28 C 4.406169 6.041399 3.255360 9.826813 8.372199 29 C 5.660076 7.237756 4.403096 10.593344 9.278283 30 H 9.501259 9.043320 7.293618 3.025404 5.814666 31 H 8.690021 7.500468 5.757609 2.552359 2.765383 32 H 9.980167 9.412627 8.864453 5.542146 7.254838 33 H 12.452114 11.331494 10.575146 4.266612 7.160824 34 H 0.975812 2.012363 3.757829 9.815391 7.211335 35 H 3.070352 0.970889 4.285882 9.481128 6.174242 36 H 6.291822 6.887687 4.873585 10.838655 8.690950 37 H 4.879643 2.948211 3.341387 6.041682 2.712289 38 H 5.060992 3.795773 2.559800 6.135992 3.262645 39 H 2.333415 4.111021 2.080236 8.912835 7.186788 40 H 2.997720 2.514279 2.086279 6.892568 4.697088 41 H 2.070982 3.057384 3.204725 10.233922 7.497154 42 H 3.329868 2.092074 2.775255 8.527166 5.351945 43 H 4.242496 6.114421 3.366190 9.714103 8.503976 44 H 6.417392 8.159763 5.243637 11.100344 10.087697 16 17 18 19 20 16 O 0.000000 17 O 11.776941 0.000000 18 O 13.681392 4.573321 0.000000 19 N 10.935019 2.309874 4.064284 0.000000 20 N 12.534849 2.285699 2.289271 2.336031 0.000000 21 C 8.056445 4.226717 7.884580 4.539640 5.885867 22 C 10.044839 2.808202 5.520850 1.461775 3.691331 23 C 8.625172 3.677881 7.303633 3.518230 5.285568 24 C 10.766757 2.894119 6.461771 2.581372 4.417411 25 C 10.071382 3.135077 7.294190 3.526001 5.104298 26 C 11.699531 1.221970 3.595591 1.403351 1.380188 27 C 12.777832 3.623507 1.218751 2.848720 1.416801 28 C 11.119559 3.550949 3.577580 1.382809 2.675563 29 C 12.014520 4.073401 2.397035 2.409826 2.387087 30 H 1.873105 10.127734 11.835931 9.241943 10.752388 31 H 6.109945 7.472821 9.704442 7.628518 8.356082 32 H 2.655074 11.862025 14.241589 10.951689 12.873944 33 H 2.717497 13.226623 15.582031 12.774058 14.254340 34 H 10.764954 4.756938 8.299104 4.380641 6.327358 35 H 11.104370 4.516237 8.880012 5.249058 6.644486 36 H 13.151305 2.472431 2.484187 3.242562 1.014430 37 H 8.250944 4.838893 8.805692 5.406809 6.717240 38 H 8.684981 3.661140 7.265726 4.343411 5.276601 39 H 9.864817 3.843161 5.920789 2.050845 4.384795 40 H 8.073907 4.660171 8.065981 4.143530 6.145559 41 H 11.812799 2.510242 6.092663 2.665447 4.027705 42 H 10.612149 2.560716 7.025823 3.670859 4.756982 43 H 10.634179 4.389885 4.507807 2.083808 3.758174 44 H 12.297949 5.155214 2.707829 3.389752 3.379266 21 22 23 24 25 21 C 0.000000 22 C 3.614684 0.000000 23 C 1.510869 2.318563 0.000000 24 C 3.758195 1.552487 2.400663 0.000000 25 C 2.559173 2.429022 1.540029 1.543433 0.000000 26 C 4.709812 2.477994 3.987617 3.088086 3.728870 27 C 6.826673 4.305550 6.148808 5.282702 6.149717 28 C 5.594620 2.453919 4.578521 3.729460 4.790821 29 C 6.628140 3.719983 5.762134 4.907426 5.934287 30 H 6.655665 8.464143 7.198975 9.323801 8.706471 31 H 4.338917 7.170879 5.612814 7.866229 6.865649 32 H 8.053336 9.814101 8.338745 10.257478 9.603710 33 H 9.194307 11.824212 10.047269 12.338677 11.376071 34 H 4.512707 3.145816 3.177910 1.938914 2.345147 35 H 3.906818 4.192587 3.241816 2.840349 1.955307 36 H 6.275898 4.492742 5.842785 5.033754 5.554297 37 H 1.093423 4.395412 2.150438 4.191653 2.756250 38 H 1.093583 3.745972 2.148565 3.990434 2.886359 39 H 4.283036 1.095202 2.900563 2.138487 3.170550 40 H 2.145953 2.769721 1.099297 2.805289 2.164002 41 H 4.526078 2.212552 3.326307 1.093927 2.211643 42 H 2.669406 2.946894 2.173177 2.180122 1.094275 43 H 5.755386 2.567759 4.629646 3.886645 4.994946 44 H 7.507661 4.577696 6.628776 5.813107 6.891060 26 27 28 29 30 26 C 0.000000 27 C 2.523450 0.000000 28 C 2.422156 2.430426 0.000000 29 C 2.851522 1.455229 1.349829 0.000000 30 H 9.983667 10.958251 9.387452 10.225761 0.000000 31 H 7.695172 8.964024 8.220299 8.860492 4.749629 32 H 11.849821 13.200968 11.225770 12.315245 3.643954 33 H 13.358494 14.682336 13.162810 14.081798 4.162076 34 H 5.020015 7.113633 5.315536 6.571849 9.568332 35 H 5.310109 7.774899 6.511644 7.635183 9.958954 36 H 2.028817 2.074010 3.689667 3.307307 11.369158 37 H 5.496026 7.749780 6.539986 7.600004 7.034981 38 H 4.222483 6.292405 5.436036 6.304999 7.191813 39 H 3.338596 4.712619 2.462009 3.810792 8.327466 40 H 4.853668 6.881124 5.027274 6.299760 6.764963 41 H 2.801365 4.985157 3.837737 4.824917 10.336599 42 H 3.451099 5.964325 5.032407 6.010969 9.202897 43 H 3.365268 3.431543 1.085099 2.129377 8.956136 44 H 3.933316 2.188767 2.125020 1.081841 10.512719 31 32 33 34 35 31 H 0.000000 32 H 7.463380 0.000000 33 H 6.787556 3.940421 0.000000 34 H 8.734530 9.786390 12.245047 0.000000 35 H 8.161666 10.295736 12.129376 2.399085 0.000000 36 H 8.598285 13.564942 14.749168 6.943080 6.960603 37 H 4.682902 8.063458 9.116344 4.597540 3.539494 38 H 4.200189 8.928773 9.776628 5.102587 4.316071 39 H 7.664417 9.498637 11.807744 3.173871 4.759084 40 H 5.919690 7.527878 9.571606 2.952595 3.467283 41 H 8.591549 11.345319 13.352302 2.548768 3.100180 42 H 6.780566 10.326683 11.787648 3.274266 2.223415 43 H 8.357959 10.617054 12.795887 5.170061 6.684650 44 H 9.487712 12.647112 14.486889 7.359676 8.595743 36 37 38 39 40 36 H 0.000000 37 H 7.033252 0.000000 38 H 5.538551 1.789652 0.000000 39 H 5.283127 5.050895 4.589844 0.000000 40 H 6.786297 2.551777 3.049356 2.957242 0.000000 41 H 4.531751 4.912930 4.556889 2.859956 3.861560 42 H 5.022073 2.812142 2.600006 3.889103 3.053022 43 H 4.771757 6.694310 5.788391 2.105990 4.842343 44 H 4.222431 8.507962 7.230283 4.470115 7.067912 41 42 43 44 41 H 0.000000 42 H 2.403232 0.000000 43 H 4.201289 5.447274 0.000000 44 H 5.774490 7.037700 2.482593 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.878800 -0.889855 0.370740 2 15 0 1.422654 -0.006774 1.669930 3 15 0 6.238622 -0.037032 -1.104670 4 8 0 2.636503 0.118748 0.553856 5 8 0 5.062654 0.202815 -0.010601 6 8 0 0.179515 0.314963 0.716206 7 8 0 3.529839 -1.591158 -1.026535 8 8 0 1.286241 -1.602484 1.885994 9 8 0 7.599190 0.251998 -0.297625 10 8 0 6.143966 1.276787 -2.028274 11 8 0 -3.765526 3.016825 -1.801752 12 8 0 -2.426005 3.799006 0.339226 13 8 0 -2.510231 0.305139 -0.392000 14 8 0 4.213384 -1.715645 1.544558 15 8 0 1.615133 0.830290 2.867808 16 8 0 6.121103 -1.354139 -1.787063 17 8 0 -5.102766 0.397669 1.319751 18 8 0 -7.314498 -3.333620 -0.129725 19 7 0 -4.721679 -0.288458 -0.852695 20 7 0 -6.195964 -1.450900 0.537362 21 6 0 -0.934675 1.093993 1.234353 22 6 0 -3.683176 0.714296 -1.082438 23 6 0 -1.815549 1.469138 0.065570 24 6 0 -3.987662 2.179568 -0.669546 25 6 0 -2.931138 2.470879 0.417229 26 6 0 -5.329565 -0.384282 0.408530 27 6 0 -6.536570 -2.440655 -0.417467 28 6 0 -4.997426 -1.213430 -1.842923 29 6 0 -5.860312 -2.240162 -1.690325 30 1 0 4.357474 -1.900682 -1.471743 31 1 0 1.891809 -1.906927 2.587744 32 1 0 5.946788 1.027003 -2.948613 33 1 0 8.021095 -0.576054 -0.006781 34 1 0 -3.316078 3.815045 -1.465522 35 1 0 -3.018231 4.376172 0.847924 36 1 0 -6.623569 -1.547203 1.452210 37 1 0 -0.552516 1.993193 1.725238 38 1 0 -1.497783 0.490522 1.951749 39 1 0 -3.514629 0.725479 -2.164535 40 1 0 -1.198354 1.889294 -0.741270 41 1 0 -5.013190 2.304822 -0.309990 42 1 0 -3.335208 2.248330 1.409518 43 1 0 -4.462947 -1.053537 -2.773624 44 1 0 -6.053864 -2.938676 -2.493442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2546025 0.0475982 0.0456977 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3597.7531933200 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.16151889 A.U. after 13 cycles Convg = 0.8224D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008104332 RMS 0.001572321 Step number 20 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.81D-01 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00225 0.00253 0.00441 0.00653 0.01168 Eigenvalues --- 0.01419 0.02024 0.02153 0.02484 0.02544 Eigenvalues --- 0.02597 0.02656 0.02670 0.02759 0.02795 Eigenvalues --- 0.02840 0.03194 0.03460 0.03775 0.04129 Eigenvalues --- 0.04373 0.04830 0.05215 0.05310 0.05331 Eigenvalues --- 0.05377 0.05405 0.05480 0.05508 0.05512 Eigenvalues --- 0.05626 0.05735 0.05765 0.05915 0.06158 Eigenvalues --- 0.06655 0.07361 0.08007 0.08917 0.10742 Eigenvalues --- 0.11540 0.13383 0.13536 0.13752 0.13881 Eigenvalues --- 0.14241 0.14696 0.14851 0.15011 0.15563 Eigenvalues --- 0.15866 0.15983 0.15999 0.16001 0.16005 Eigenvalues --- 0.16054 0.16071 0.16201 0.16296 0.16463 Eigenvalues --- 0.16913 0.17759 0.18732 0.20252 0.20766 Eigenvalues --- 0.21351 0.21584 0.21766 0.21821 0.21989 Eigenvalues --- 0.22077 0.22243 0.22467 0.23435 0.23574 Eigenvalues --- 0.24582 0.24671 0.25013 0.25293 0.25822 Eigenvalues --- 0.26702 0.27411 0.27766 0.28003 0.33649 Eigenvalues --- 0.33888 0.34046 0.34303 0.34316 0.34854 Eigenvalues --- 0.37069 0.38044 0.38928 0.41530 0.42715 Eigenvalues --- 0.47199 0.48494 0.48801 0.49560 0.50998 Eigenvalues --- 0.51260 0.51363 0.54385 0.55340 0.58199 Eigenvalues --- 0.61011 0.61269 0.62624 0.66104 0.76938 Eigenvalues --- 0.77115 0.77172 0.79374 0.91647 0.92304 Eigenvalues --- 0.93445 0.94338 0.94874 0.95531 0.96955 Eigenvalues --- 0.97805 0.98651 0.99908 1.00038 1.00109 Eigenvalues --- 1.029891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.79279 0.06774 0.13947 Cosine: 0.883 > 0.840 Length: 1.045 GDIIS step was calculated using 3 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.14863367 RMS(Int)= 0.00353441 Iteration 2 RMS(Cart)= 0.00954338 RMS(Int)= 0.00004836 Iteration 3 RMS(Cart)= 0.00003421 RMS(Int)= 0.00004669 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004669 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04364 -0.00284 0.00096 -0.00817 -0.00721 3.03643 R2 3.12854 -0.00252 -0.00066 -0.00228 -0.00294 3.12560 R3 3.02709 -0.00691 -0.00103 -0.00930 -0.01033 3.01676 R4 2.78485 0.00034 -0.00003 0.00073 0.00071 2.78555 R5 3.12509 -0.00186 -0.00175 -0.00118 -0.00293 3.12215 R6 3.02268 -0.00622 -0.00048 -0.00950 -0.00998 3.01269 R7 3.05387 -0.00613 -0.00370 -0.00468 -0.00838 3.04549 R8 2.78543 -0.00134 0.00036 -0.00164 -0.00128 2.78415 R9 3.06894 -0.00364 -0.00230 -0.00481 -0.00711 3.06183 R10 3.03888 -0.00810 -0.00327 -0.00792 -0.01119 3.02769 R11 3.04012 -0.00724 -0.00131 -0.00917 -0.01048 3.02964 R12 2.81197 0.00001 0.00080 0.00009 0.00089 2.81287 R13 2.74939 -0.00280 -0.00098 -0.00510 -0.00608 2.74331 R14 1.86977 -0.00083 0.00062 -0.00200 -0.00138 1.86839 R15 1.84367 -0.00068 0.00074 -0.00339 -0.00266 1.84102 R16 1.84019 -0.00112 0.00071 -0.00413 -0.00342 1.83677 R17 1.84022 -0.00162 0.00073 -0.00491 -0.00418 1.83605 R18 2.69393 -0.00588 -0.00223 -0.00606 -0.00829 2.68563 R19 1.84402 -0.00054 -0.00147 0.00138 -0.00009 1.84392 R20 2.68924 0.00131 -0.00253 0.00772 0.00520 2.69443 R21 1.83471 -0.00054 0.00038 -0.00224 -0.00186 1.83286 R22 2.68575 -0.00044 -0.00247 0.00609 0.00350 2.68924 R23 2.70359 -0.00143 0.00095 -0.00555 -0.00460 2.69899 R24 2.30919 -0.00003 -0.00111 0.00240 0.00129 2.31048 R25 2.30311 -0.00059 -0.00025 0.00073 0.00047 2.30358 R26 2.76235 -0.00179 -0.00055 -0.00008 -0.00063 2.76173 R27 2.65195 -0.00142 0.00126 -0.00415 -0.00289 2.64906 R28 2.61313 0.00009 0.00088 -0.00134 -0.00047 2.61266 R29 2.60818 -0.00057 0.00189 -0.00496 -0.00306 2.60512 R30 2.67737 -0.00145 -0.00041 -0.00379 -0.00419 2.67318 R31 1.91699 -0.00021 0.00083 -0.00261 -0.00178 1.91522 R32 2.85513 -0.00019 -0.00013 -0.00089 -0.00102 2.85411 R33 2.06627 0.00006 -0.00014 -0.00046 -0.00060 2.06567 R34 2.06657 0.00041 0.00016 0.00158 0.00174 2.06832 R35 2.93377 -0.00320 -0.00005 -0.00784 -0.00798 2.92579 R36 2.06963 0.00031 0.00050 -0.00038 0.00012 2.06976 R37 2.91023 -0.00190 -0.00183 -0.00676 -0.00846 2.90177 R38 2.07737 0.00027 0.00000 0.00145 0.00145 2.07882 R39 2.91667 0.00275 0.00051 0.01597 0.01656 2.93323 R40 2.06722 0.00028 0.00114 -0.00276 -0.00162 2.06560 R41 2.06788 -0.00025 0.00102 -0.00443 -0.00341 2.06447 R42 2.74998 0.00007 0.00215 -0.00587 -0.00372 2.74627 R43 2.55081 -0.00057 -0.00061 0.00041 -0.00021 2.55060 R44 2.05054 -0.00052 0.00081 -0.00331 -0.00250 2.04804 R45 2.04438 -0.00018 0.00083 -0.00268 -0.00185 2.04253 A1 1.73598 -0.00127 -0.00118 -0.00684 -0.00803 1.72795 A2 1.77757 0.00085 -0.00083 0.00594 0.00514 1.78271 A3 2.02135 0.00069 0.00218 -0.00264 -0.00046 2.02089 A4 1.81709 0.00116 -0.00158 0.01212 0.01055 1.82764 A5 1.97247 -0.00017 -0.00031 0.00201 0.00170 1.97417 A6 2.09315 -0.00119 0.00104 -0.00903 -0.00799 2.08516 A7 1.72419 -0.00094 -0.00129 -0.00618 -0.00747 1.71672 A8 1.79993 0.00131 -0.00017 0.00626 0.00608 1.80602 A9 1.99271 -0.00024 0.00126 0.00087 0.00211 1.99482 A10 1.78516 0.00008 0.00198 -0.00160 0.00039 1.78555 A11 2.06215 -0.00020 -0.00082 -0.00138 -0.00221 2.05995 A12 2.05230 0.00004 -0.00091 0.00161 0.00068 2.05299 A13 1.82142 -0.00137 -0.00264 0.00232 -0.00032 1.82110 A14 1.79625 0.00066 0.00207 0.00104 0.00310 1.79935 A15 1.96327 0.00107 0.00069 0.00265 0.00334 1.96662 A16 1.76310 0.00038 0.00133 -0.00027 0.00105 1.76415 A17 2.04435 -0.00042 0.00047 -0.00441 -0.00395 2.04041 A18 2.04309 -0.00038 -0.00182 -0.00072 -0.00255 2.04054 A19 2.20850 -0.00243 0.00756 -0.03778 -0.03023 2.17827 A20 2.18401 0.00066 0.00407 -0.01496 -0.01089 2.17313 A21 2.08350 -0.00151 0.00179 -0.00804 -0.00625 2.07725 A22 1.92541 -0.00070 -0.00080 -0.00062 -0.00142 1.92399 A23 1.93039 0.00019 0.00074 0.00222 0.00297 1.93336 A24 1.94295 -0.00041 0.00014 0.00048 0.00062 1.94357 A25 1.92306 0.00059 -0.00041 0.00648 0.00607 1.92913 A26 1.85307 -0.00345 0.00499 -0.02427 -0.01928 1.83379 A27 1.88553 0.00054 0.00192 0.00002 0.00193 1.88747 A28 1.89851 0.00136 -0.00416 0.01972 0.01529 1.91380 A29 2.08959 -0.00514 -0.00221 0.00075 -0.00146 2.08813 A30 2.08057 0.00413 0.00156 -0.00084 0.00072 2.08129 A31 2.10775 0.00097 0.00047 -0.00104 -0.00062 2.10714 A32 2.24962 -0.00035 0.00040 -0.00204 -0.00165 2.24797 A33 2.00661 0.00019 -0.00077 0.00230 0.00155 2.00816 A34 2.02653 0.00017 0.00015 0.00012 0.00029 2.02682 A35 1.87962 0.00116 0.00008 0.00536 0.00544 1.88506 A36 1.90982 -0.00028 0.00087 -0.00171 -0.00084 1.90898 A37 1.90973 -0.00030 0.00091 -0.00142 -0.00051 1.90922 A38 1.92503 -0.00050 -0.00044 -0.00419 -0.00462 1.92041 A39 1.92227 -0.00040 -0.00090 -0.00003 -0.00093 1.92134 A40 1.91693 0.00032 -0.00049 0.00202 0.00153 1.91846 A41 1.88861 0.00148 0.00379 -0.00121 0.00264 1.89125 A42 1.88008 -0.00043 -0.00086 0.00210 0.00100 1.88108 A43 1.93469 -0.00018 0.00013 -0.00457 -0.00434 1.93035 A44 2.05591 -0.00335 -0.00277 -0.00137 -0.00401 2.05190 A45 1.84588 0.00163 0.00009 0.00257 0.00265 1.84852 A46 1.85805 0.00093 -0.00040 0.00206 0.00168 1.85973 A47 1.90550 0.00122 0.00021 0.00707 0.00727 1.91277 A48 1.82401 -0.00062 -0.00495 0.00977 0.00485 1.82886 A49 1.92713 0.00024 0.00153 0.00310 0.00466 1.93179 A50 1.99019 -0.00132 0.00128 -0.01477 -0.01347 1.97672 A51 1.91277 0.00006 0.00137 -0.00295 -0.00164 1.91112 A52 1.90254 0.00042 0.00033 -0.00132 -0.00107 1.90147 A53 1.88866 -0.00280 -0.01224 -0.00100 -0.01325 1.87540 A54 1.91954 0.00142 0.00499 0.00860 0.01372 1.93325 A55 1.91758 0.00175 0.00654 0.00130 0.00777 1.92536 A56 1.80406 -0.00005 -0.00244 -0.00076 -0.00328 1.80078 A57 1.95989 0.00042 0.00284 -0.00950 -0.00669 1.95320 A58 1.97000 -0.00094 -0.00093 0.00139 0.00054 1.97054 A59 1.91497 -0.00097 0.00172 -0.02274 -0.02110 1.89387 A60 1.96117 0.00136 0.00653 0.00614 0.01264 1.97380 A61 1.95043 -0.00057 0.00056 -0.00591 -0.00542 1.94501 A62 1.78474 -0.00028 -0.00435 0.00922 0.00501 1.78975 A63 1.92012 0.00096 -0.00284 0.00858 0.00571 1.92583 A64 1.92554 -0.00046 -0.00230 0.00585 0.00363 1.92917 A65 2.14848 -0.00104 0.00045 0.00050 0.00089 2.14937 A66 2.14293 0.00112 0.00036 -0.00281 -0.00251 2.14042 A67 1.99169 -0.00006 -0.00083 0.00257 0.00163 1.99332 A68 2.10155 -0.00027 0.00074 -0.00158 -0.00083 2.10072 A69 2.21940 -0.00030 -0.00048 -0.00080 -0.00127 2.21813 A70 1.96223 0.00057 -0.00026 0.00237 0.00208 1.96431 A71 2.15954 -0.00107 -0.00018 -0.00119 -0.00141 2.15813 A72 2.00140 0.00009 -0.00107 -0.00015 -0.00120 2.00020 A73 2.12224 0.00098 0.00125 0.00133 0.00259 2.12484 A74 2.09526 -0.00005 0.00028 -0.00051 -0.00027 2.09498 A75 2.06830 -0.00012 -0.00128 0.00191 0.00063 2.06893 A76 2.11948 0.00018 0.00098 -0.00122 -0.00024 2.11924 D1 -2.49495 0.00097 -0.00280 0.06214 0.05932 -2.43563 D2 1.92580 -0.00011 -0.00064 0.04986 0.04923 1.97503 D3 -0.37621 0.00026 -0.00290 0.05871 0.05582 -0.32039 D4 -2.47295 -0.00095 -0.00212 -0.09639 -0.09850 -2.57145 D5 -0.64273 -0.00016 -0.00372 -0.08929 -0.09304 -0.73577 D6 1.65652 -0.00091 -0.00384 -0.08998 -0.09381 1.56271 D7 2.67803 -0.00073 0.00590 -0.02456 -0.01865 2.65939 D8 0.87929 0.00005 0.00783 -0.02240 -0.01459 0.86470 D9 -1.34741 0.00012 0.00892 -0.02946 -0.02053 -1.36794 D10 -2.36549 -0.00133 -0.00831 -0.07628 -0.08457 -2.45006 D11 -0.53468 -0.00122 -0.00663 -0.07831 -0.08496 -0.61964 D12 1.71246 -0.00033 -0.00710 -0.07091 -0.07799 1.63447 D13 -2.49407 0.00029 0.01340 0.03223 0.04563 -2.44845 D14 1.94609 -0.00085 0.01349 0.02769 0.04118 1.98727 D15 -0.33766 -0.00082 0.01358 0.02798 0.04157 -0.29609 D16 1.54182 -0.00127 0.01563 -0.02184 -0.00620 1.53563 D17 -2.95761 -0.00188 0.01478 -0.02715 -0.01237 -2.96998 D18 -0.66788 -0.00205 0.01474 -0.02924 -0.01450 -0.68238 D19 -2.19854 0.00061 0.00783 0.04323 0.05107 -2.14747 D20 2.24967 0.00040 0.00656 0.04247 0.04902 2.29869 D21 0.03525 -0.00022 0.00695 0.04106 0.04802 0.08327 D22 1.73545 -0.00107 0.01150 -0.00319 0.00831 1.74376 D23 -2.68799 -0.00062 0.01338 -0.00152 0.01187 -2.67612 D24 -0.44773 -0.00108 0.01240 -0.00556 0.00684 -0.44089 D25 -2.08609 -0.00085 0.00513 0.03870 0.04383 -2.04226 D26 2.31753 0.00030 0.00695 0.03603 0.04299 2.36052 D27 0.07645 0.00079 0.00647 0.04246 0.04892 0.12538 D28 2.95138 -0.00029 0.00036 -0.01582 -0.01546 2.93592 D29 0.85863 -0.00021 0.00034 -0.01296 -0.01263 0.84601 D30 -1.24243 -0.00025 -0.00016 -0.01352 -0.01367 -1.25610 D31 -2.42229 0.00133 0.00355 0.11136 0.11495 -2.30735 D32 -0.46326 0.00051 -0.00342 0.11427 0.11087 -0.35239 D33 1.71545 0.00151 0.00403 0.12290 0.12687 1.84232 D34 -2.80116 0.00095 -0.06468 0.04619 -0.01861 -2.81977 D35 1.50910 0.00111 -0.06414 0.04511 -0.01901 1.49008 D36 -0.66648 0.00112 -0.06670 0.03721 -0.02939 -0.69587 D37 -2.56147 0.00363 -0.00941 0.06695 0.05760 -2.50387 D38 -0.32134 0.00015 -0.01092 0.06584 0.05503 -0.26631 D39 1.70502 0.00092 -0.01183 0.06706 0.05527 1.76029 D40 2.73894 -0.00109 0.01830 -0.07597 -0.05772 2.68122 D41 0.60325 0.00018 0.01949 -0.06785 -0.04842 0.55483 D42 -1.44024 -0.00009 0.02111 -0.07318 -0.05213 -1.49237 D43 1.25818 -0.00150 -0.01264 0.00066 -0.01206 1.24612 D44 -0.87786 0.00027 -0.01261 -0.00015 -0.01269 -0.89055 D45 -2.95109 -0.00010 -0.01050 -0.00391 -0.01439 -2.96547 D46 -1.77409 -0.00120 -0.01106 0.01236 0.00121 -1.77288 D47 2.37306 0.00057 -0.01103 0.01154 0.00058 2.37364 D48 0.29983 0.00020 -0.00892 0.00778 -0.00112 0.29871 D49 0.09246 0.00044 0.00109 0.01001 0.01112 0.10358 D50 -3.03573 -0.00091 -0.00287 -0.01129 -0.01418 -3.04991 D51 3.12299 0.00033 -0.00044 -0.00185 -0.00227 3.12072 D52 -0.00520 -0.00101 -0.00440 -0.02315 -0.02756 -0.03276 D53 3.04800 -0.00005 0.00079 0.00303 0.00382 3.05182 D54 -0.09610 -0.00019 0.00090 -0.00157 -0.00066 -0.09677 D55 0.01690 0.00064 0.00258 0.01473 0.01729 0.03419 D56 -3.12720 0.00050 0.00269 0.01013 0.01281 -3.11439 D57 -3.12301 -0.00057 0.00094 -0.00834 -0.00738 -3.13039 D58 0.00523 0.00075 0.00488 0.01291 0.01780 0.02303 D59 -0.01430 -0.00043 -0.00499 0.00626 0.00129 -0.01301 D60 3.11394 0.00089 -0.00104 0.02751 0.02647 3.14040 D61 3.12369 -0.00000 -0.00139 0.00233 0.00095 3.12463 D62 -0.01406 -0.00006 -0.00290 0.00624 0.00336 -0.01070 D63 0.01530 -0.00014 0.00462 -0.01244 -0.00782 0.00748 D64 -3.12245 -0.00020 0.00311 -0.00853 -0.00540 -3.12785 D65 1.25725 0.00063 0.00872 -0.01393 -0.00519 1.25206 D66 -2.99345 -0.00013 0.00344 -0.00595 -0.00252 -2.99597 D67 -0.85552 -0.00046 0.00584 -0.02032 -0.01448 -0.87000 D68 -2.94284 0.00071 0.00957 -0.01517 -0.00559 -2.94843 D69 -0.91036 -0.00005 0.00429 -0.00719 -0.00292 -0.91328 D70 1.22757 -0.00038 0.00668 -0.02157 -0.01488 1.21269 D71 -0.82415 0.00052 0.00809 -0.01540 -0.00730 -0.83145 D72 1.20834 -0.00024 0.00281 -0.00743 -0.00463 1.20371 D73 -2.93692 -0.00057 0.00521 -0.02180 -0.01659 -2.95351 D74 1.94552 0.00008 -0.00205 -0.02711 -0.02920 1.91632 D75 -0.08971 -0.00030 -0.00157 -0.03610 -0.03752 -0.12723 D76 -2.21814 0.00064 -0.00042 -0.03220 -0.03258 -2.25073 D77 -2.19729 -0.00069 0.00033 -0.02798 -0.02772 -2.22501 D78 2.05067 -0.00108 0.00081 -0.03696 -0.03603 2.01463 D79 -0.07777 -0.00014 0.00196 -0.03307 -0.03110 -0.10887 D80 -0.13051 0.00003 -0.00154 -0.02394 -0.02553 -0.15604 D81 -2.16574 -0.00036 -0.00106 -0.03293 -0.03384 -2.19958 D82 1.98901 0.00058 0.00009 -0.02903 -0.02891 1.96010 D83 -2.71484 -0.00067 -0.02549 0.04225 0.01673 -2.69811 D84 -0.63018 0.00031 -0.01953 0.04399 0.02439 -0.60579 D85 1.41574 0.00005 -0.02546 0.05922 0.03374 1.44947 D86 1.48904 -0.00104 -0.02321 0.03525 0.01206 1.50110 D87 -2.70949 -0.00006 -0.01725 0.03699 0.01972 -2.68977 D88 -0.66357 -0.00032 -0.02317 0.05223 0.02906 -0.63451 D89 -0.65448 -0.00051 -0.02615 0.05038 0.02421 -0.63027 D90 1.43018 0.00047 -0.02019 0.05212 0.03187 1.46205 D91 -2.80709 0.00021 -0.02612 0.06735 0.04122 -2.76587 D92 0.46453 0.00228 0.02835 -0.02453 0.00382 0.46835 D93 -1.58740 0.00296 0.02589 -0.00596 0.01992 -1.56748 D94 2.65376 0.00220 0.03225 -0.02321 0.00906 2.66282 D95 2.47782 -0.00035 0.01510 -0.02233 -0.00720 2.47062 D96 0.42589 0.00033 0.01264 -0.00375 0.00890 0.43480 D97 -1.61613 -0.00044 0.01900 -0.02101 -0.00196 -1.61809 D98 -1.68372 -0.00038 0.01650 -0.03357 -0.01709 -1.70081 D99 2.54753 0.00030 0.01404 -0.01500 -0.00098 2.54655 D100 0.50551 -0.00046 0.02039 -0.03225 -0.01184 0.49366 D101 -3.11387 -0.00046 -0.00123 -0.01181 -0.01303 -3.12691 D102 0.00953 -0.00017 -0.00239 -0.00076 -0.00315 0.00638 D103 0.02355 -0.00039 0.00040 -0.01604 -0.01564 0.00792 D104 -3.13622 -0.00011 -0.00076 -0.00499 -0.00576 3.14120 D105 -0.02675 0.00014 -0.00041 0.00663 0.00620 -0.02055 D106 3.13357 -0.00015 0.00082 -0.00478 -0.00398 3.12960 D107 3.11752 0.00029 -0.00052 0.01153 0.01100 3.12852 D108 -0.00534 0.00000 0.00071 0.00012 0.00082 -0.00452 Item Value Threshold Converged? Maximum Force 0.008104 0.002500 NO RMS Force 0.001572 0.001667 YES Maximum Displacement 0.772451 0.010000 NO RMS Displacement 0.149618 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.888275 0.000000 3 P 2.897854 5.532068 0.000000 4 O 1.606811 1.652173 3.979997 0.000000 5 O 1.653996 3.971256 1.620249 2.479806 0.000000 6 O 3.909073 1.594248 6.376702 2.457092 4.916881 7 O 1.596399 3.777353 3.158434 2.491860 2.574041 8 O 3.082677 1.611604 5.978094 2.562822 4.583334 9 O 3.911696 6.384111 1.602185 5.002981 2.545233 10 O 3.956962 6.181856 1.603218 4.567743 2.524401 11 O 8.889042 6.942570 10.611401 7.403247 9.433347 12 O 7.771056 5.523652 9.522888 6.169803 8.162098 13 O 6.593256 4.456589 8.899096 5.231289 7.593532 14 O 1.474050 3.219869 3.676596 2.610656 2.611994 15 O 3.721976 1.473307 6.063627 2.627411 4.446676 16 O 3.133345 5.980380 1.488504 4.471780 2.588556 17 O 9.055223 6.422632 11.583995 7.670838 10.132074 18 O 11.552723 9.457377 14.180003 10.549140 12.933967 19 N 8.782228 6.623942 11.141944 7.504510 9.876347 20 N 10.108788 7.745277 12.722125 8.918513 11.372363 21 C 5.255170 2.625710 7.628158 3.731065 6.123347 22 C 7.943393 5.855056 10.121600 6.571775 8.870265 23 C 6.171800 3.895321 8.327919 4.647394 6.950348 24 C 8.534949 6.282266 10.572070 7.029067 9.267173 25 C 7.565502 5.136547 9.638166 5.994384 8.235223 26 C 9.216434 6.787343 11.741241 7.917087 10.370251 27 C 10.640307 8.522758 13.210363 9.566160 11.959351 28 C 9.289676 7.419057 11.592891 8.156461 10.443426 29 C 10.180241 8.308218 12.586407 9.135725 11.439349 30 H 2.148942 4.695513 2.697182 3.330494 2.656432 31 H 3.112339 2.158724 5.933526 2.965475 4.578380 32 H 4.350882 6.606181 2.146370 4.959055 3.156536 33 H 4.125009 6.698528 2.155477 5.408045 3.054594 34 H 8.687832 6.757414 10.279079 7.162959 9.091176 35 H 8.595142 6.245217 10.348448 6.989089 8.962381 36 H 10.563572 8.081905 13.250218 9.375340 11.847155 37 H 5.392607 2.792294 7.566970 3.826172 6.024781 38 H 5.765324 2.969564 8.336659 4.362900 6.801211 39 H 8.118128 6.345188 10.102078 6.818467 8.975984 40 H 5.894770 4.029152 7.758235 4.384580 6.484793 41 H 9.490064 7.102865 11.603715 7.978446 10.262462 42 H 7.886754 5.228742 10.128016 6.333012 8.646315 43 H 9.101521 7.489661 11.222856 8.014677 10.177581 44 H 10.713900 9.047501 13.046296 9.768668 11.988727 6 7 8 9 10 6 O 0.000000 7 O 4.296688 0.000000 8 O 2.496790 3.678360 0.000000 9 O 7.445629 4.546814 6.856955 0.000000 10 O 6.748234 4.042636 6.909823 2.474760 0.000000 11 O 5.419129 8.805003 7.788836 11.823268 10.271576 12 O 4.337494 8.163344 6.708234 10.471672 9.266719 13 O 2.914833 6.510197 4.848943 10.133057 9.035508 14 O 4.567713 2.652686 2.934078 4.238346 5.017312 15 O 2.630506 4.945287 2.640077 6.599836 6.686760 16 O 6.749448 2.765956 6.069182 2.634601 2.635603 17 O 5.219497 9.232016 6.641630 12.650228 11.826648 18 O 8.334503 11.253016 8.970582 15.426659 14.610579 19 N 5.168445 8.561751 6.732244 12.416535 11.283524 20 N 6.550601 10.012513 7.550002 13.903071 13.066844 21 C 1.451698 5.737682 3.561970 8.606152 7.876100 22 C 4.297544 7.767846 6.262301 11.392140 10.127673 23 C 2.396664 6.350938 4.739507 9.450864 8.358752 24 C 4.779731 8.560979 6.991758 11.740887 10.439211 25 C 3.785742 7.845225 6.043736 10.678733 9.568284 26 C 5.490775 9.186961 6.831411 12.911866 11.990585 27 C 7.307089 10.346837 8.169337 14.474266 13.567300 28 C 5.982439 8.846490 7.333345 12.954612 11.748689 29 C 6.977593 9.712523 8.016548 13.939622 12.845427 30 H 5.272488 0.988712 4.565130 4.098276 3.678962 31 H 3.365641 3.931646 0.974224 6.625359 7.027756 32 H 7.009836 4.070230 7.250288 3.225337 0.971596 33 H 7.861239 4.737189 6.967478 0.971979 3.311650 34 H 5.323628 8.727791 7.777535 11.415865 9.865263 35 H 5.145825 9.065050 7.422907 11.226151 10.086274 36 H 7.008635 10.582618 7.853518 14.359714 13.655229 37 H 2.086926 6.103575 4.043536 8.399251 7.734895 38 H 2.088155 6.277485 3.509368 9.265729 8.731692 39 H 4.757753 7.755065 6.753174 11.455360 10.002102 40 H 2.558619 5.972308 5.032126 8.935591 7.620417 41 H 5.654726 9.557354 7.742421 12.741812 11.499062 42 H 4.049198 8.296931 6.030520 11.084793 10.184406 43 H 6.008588 8.516704 7.465857 12.647143 11.285226 44 H 7.736476 10.106962 8.664530 14.448357 13.305247 11 12 13 14 15 11 O 0.000000 12 O 2.686158 0.000000 13 O 3.274484 3.555769 0.000000 14 O 9.867004 8.600910 7.312150 0.000000 15 O 7.447266 5.554724 5.271298 3.763095 0.000000 16 O 11.044164 10.234768 9.108221 3.780369 6.756962 17 O 4.289290 4.393250 3.102099 9.446614 6.725683 18 O 7.454655 8.631367 6.041591 11.804621 10.165321 19 N 3.561027 4.830316 2.339062 9.399617 7.365855 20 N 5.593244 6.433291 4.190387 10.435682 8.309143 21 C 4.579659 3.189423 2.401611 5.822220 3.014793 22 C 2.395143 3.628084 1.423086 8.717400 6.591464 23 C 3.116032 2.404404 1.428244 6.952558 4.454511 24 C 1.421176 2.485612 2.401615 9.341124 6.732080 25 C 2.448139 1.425833 2.348879 8.297929 5.370548 26 C 4.346708 5.063761 3.005720 9.655875 7.320788 27 C 6.266595 7.485997 4.879112 10.992095 9.256450 28 C 4.400179 6.045074 3.258348 9.927129 8.330168 29 C 5.655589 7.232724 4.407081 10.690285 9.207673 30 H 9.652752 9.047190 7.452175 3.020353 5.772392 31 H 8.703383 7.473950 5.785791 2.502037 2.767571 32 H 10.261149 9.503873 9.091127 5.501361 7.272158 33 H 12.476145 11.134050 10.591792 4.154295 6.922828 34 H 0.975763 2.025468 3.655047 9.691182 7.127583 35 H 3.098003 0.969906 4.281138 9.356972 6.109495 36 H 6.284609 6.843527 4.880149 10.778608 8.505246 37 H 4.889764 2.913600 3.341346 5.946681 2.684661 38 H 5.050572 3.774093 2.568485 6.099044 3.230935 39 H 2.314426 4.137454 2.078857 9.019237 7.214335 40 H 3.021634 2.477614 2.088038 6.871543 4.683820 41 H 2.071998 3.084135 3.210625 10.216725 7.448044 42 H 3.343035 2.089325 2.794904 8.444500 5.275118 43 H 4.233488 6.131254 3.367179 9.865597 8.508295 44 H 6.412805 8.160537 5.247701 11.239968 10.036991 16 17 18 19 20 16 O 0.000000 17 O 11.868035 0.000000 18 O 14.012481 4.568622 0.000000 19 N 11.229948 2.309646 4.061241 0.000000 20 N 12.758688 2.283285 2.286976 2.334621 0.000000 21 C 8.120455 4.113705 7.813875 4.502603 5.797782 22 C 10.325543 2.806527 5.518357 1.461442 3.689248 23 C 8.760974 3.619536 7.280614 3.509759 5.249399 24 C 10.974210 2.892206 6.445900 2.574316 4.406597 25 C 10.176946 3.080396 7.253944 3.506027 5.059829 26 C 11.886487 1.222653 3.591490 1.401820 1.378569 27 C 13.101318 3.619010 1.219001 2.845356 1.414584 28 C 11.517644 3.550197 3.575655 1.382562 2.674789 29 C 12.421490 4.070830 2.394707 2.408601 2.385273 30 H 1.926675 10.209520 12.120633 9.477505 10.946675 31 H 6.024960 7.389390 9.661296 7.623499 8.291898 32 H 2.654395 11.995831 14.578831 11.267337 13.122409 33 H 2.706253 13.054369 15.666555 12.840343 14.222276 34 H 10.833065 4.744250 8.280363 4.346977 6.311528 35 H 11.110811 4.484822 8.849586 5.240948 6.615038 36 H 13.323631 2.469790 2.481150 3.240728 1.013490 37 H 8.247044 4.710854 8.720126 5.364543 6.615368 38 H 8.751497 3.522158 7.157818 4.278104 5.153608 39 H 10.238348 3.843806 5.920443 2.052592 4.385190 40 H 8.227539 4.622606 8.084633 4.173151 6.143736 41 H 12.009990 2.531949 6.064646 2.650375 4.015556 42 H 10.676485 2.493440 6.968911 3.644857 4.698041 43 H 11.106068 4.387409 4.505863 2.081751 3.755985 44 H 12.775493 5.151659 2.704921 3.387788 3.376387 21 22 23 24 25 21 C 0.000000 22 C 3.614090 0.000000 23 C 1.510328 2.330711 0.000000 24 C 3.755038 1.548263 2.408873 0.000000 25 C 2.543730 2.429424 1.535553 1.552198 0.000000 26 C 4.620657 2.475341 3.946434 3.083571 3.686757 27 C 6.759515 4.302435 6.126454 5.268482 6.112334 28 C 5.572983 2.453932 4.582880 3.723305 4.778836 29 C 6.589129 3.719349 5.757374 4.898829 5.912940 30 H 6.706989 8.678326 7.293828 9.475944 8.781945 31 H 4.348449 7.195850 5.622566 7.881605 6.864353 32 H 8.174173 10.120303 8.517883 10.506167 9.762032 33 H 9.067475 11.891962 9.984970 12.318112 11.253909 34 H 4.440653 3.084647 3.094010 1.921684 2.319231 35 H 3.887134 4.195584 3.228622 2.852334 1.958320 36 H 6.174763 4.490557 5.799440 5.020617 5.502533 37 H 1.093105 4.391844 2.146392 4.184396 2.734891 38 H 1.094506 3.727010 2.148110 3.973551 2.866826 39 H 4.312318 1.095267 2.935716 2.136135 3.186750 40 H 2.144855 2.812124 1.100065 2.829906 2.159852 41 H 4.514517 2.203389 3.331893 1.093069 2.219175 42 H 2.644600 2.949827 2.172032 2.189151 1.092470 43 H 5.761615 2.566550 4.650746 3.880740 4.995262 44 H 7.479736 4.576852 6.631336 5.804265 6.874088 26 27 28 29 30 26 C 0.000000 27 C 2.518994 0.000000 28 C 2.420184 2.428416 0.000000 29 C 2.848262 1.453262 1.349720 0.000000 30 H 10.139664 11.231129 9.703201 10.554648 0.000000 31 H 7.632311 8.925349 8.230354 8.851902 4.700377 32 H 12.068732 13.534145 11.631427 12.724372 3.613812 33 H 13.294923 14.763030 13.343290 14.264912 4.211152 34 H 5.003063 7.092622 5.284072 6.548335 9.562708 35 H 5.288343 7.749355 6.509672 7.625360 9.953957 36 H 2.027602 2.071459 3.688144 3.304416 11.530084 37 H 5.397413 7.670818 6.515159 7.555097 7.033396 38 H 4.101995 6.188280 5.380216 6.228153 7.261740 39 H 3.338853 4.712077 2.464990 3.813555 8.606024 40 H 4.844000 6.900690 5.079332 6.343613 6.858121 41 H 2.804976 4.959968 3.815814 4.800622 10.487379 42 H 3.398555 5.911796 5.010144 5.975669 9.260853 43 H 3.361515 3.429201 1.083776 2.129681 9.322099 44 H 3.929072 2.186599 2.123956 1.080860 10.894325 31 32 33 34 35 31 H 0.000000 32 H 7.445146 0.000000 33 H 6.625914 3.944652 0.000000 34 H 8.655595 9.909856 12.110218 0.000000 35 H 8.144347 10.360889 11.890684 2.437755 0.000000 36 H 8.518313 13.766916 14.652191 6.929622 6.921498 37 H 4.686734 8.131051 8.912092 4.538652 3.508126 38 H 4.228007 9.049156 9.643625 5.034710 4.303533 39 H 7.716398 9.894515 11.982549 3.111075 4.773709 40 H 5.923101 7.723683 9.538660 2.853323 3.432914 41 H 8.600531 11.585330 13.304662 2.583973 3.123747 42 H 6.775473 10.446103 11.607040 3.269589 2.229326 43 H 8.398274 11.091409 13.065811 5.129621 6.691406 44 H 9.492820 13.116363 14.751329 7.335706 8.589201 36 37 38 39 40 36 H 0.000000 37 H 6.912718 0.000000 38 H 5.404576 1.791108 0.000000 39 H 5.282573 5.081044 4.593901 0.000000 40 H 6.771709 2.540619 3.050249 3.036799 0.000000 41 H 4.520140 4.895080 4.529748 2.843177 3.881920 42 H 4.954833 2.772718 2.573331 3.901434 3.046134 43 H 4.768872 6.700740 5.760234 2.107990 4.916408 44 H 4.218360 8.475493 7.162699 4.472840 7.123347 41 42 43 44 41 H 0.000000 42 H 2.412380 0.000000 43 H 4.175511 5.437716 0.000000 44 H 5.746555 7.005534 2.483447 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.886311 -0.921671 0.199330 2 15 0 1.391945 -0.279179 1.506033 3 15 0 6.336699 0.122913 -0.941721 4 8 0 2.595851 0.011652 0.412550 5 8 0 5.029762 0.257736 0.006407 6 8 0 0.150542 0.155460 0.605124 7 8 0 3.645376 -1.497164 -1.270108 8 8 0 1.267864 -1.885996 1.509564 9 8 0 7.571730 0.380446 0.045888 10 8 0 6.321047 1.490352 -1.778485 11 8 0 -3.806228 3.186687 -1.521516 12 8 0 -2.337889 3.707611 0.666648 13 8 0 -2.547584 0.348586 -0.480727 14 8 0 4.194306 -1.851512 1.300856 15 8 0 1.575515 0.394734 2.803251 16 8 0 6.351247 -1.144477 -1.722206 17 8 0 -5.004147 0.296613 1.412844 18 8 0 -7.430524 -3.201376 -0.245190 19 7 0 -4.801092 -0.164191 -0.841239 20 7 0 -6.204236 -1.432352 0.527488 21 6 0 -0.938876 0.894690 1.216790 22 6 0 -3.758937 0.840339 -1.042845 23 6 0 -1.820898 1.425930 0.111841 24 6 0 -4.007081 2.255788 -0.466610 25 6 0 -2.899391 2.398161 0.611383 26 6 0 -5.311208 -0.385333 0.445609 27 6 0 -6.640532 -2.307220 -0.494912 28 6 0 -5.163952 -0.982066 -1.895228 29 6 0 -6.040438 -2.002309 -1.782890 30 1 0 4.509859 -1.710922 -1.699676 31 1 0 1.882026 -2.278559 2.155947 32 1 0 6.209367 1.308552 -2.726364 33 1 0 7.982973 -0.455241 0.323822 34 1 0 -3.229954 3.877612 -1.143833 35 1 0 -2.897537 4.252193 1.241924 36 1 0 -6.580398 -1.604362 1.452732 37 1 0 -0.531417 1.723354 1.801745 38 1 0 -1.512049 0.225947 1.866557 39 1 0 -3.660768 0.957708 -2.127371 40 1 0 -1.200633 1.936128 -0.639898 41 1 0 -5.015211 2.358363 -0.056791 42 1 0 -3.272531 2.082101 1.588298 43 1 0 -4.691015 -0.737973 -2.839325 44 1 0 -6.306784 -2.612731 -2.634185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2693358 0.0470309 0.0449486 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3602.2464976111 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.16296281 A.U. after 13 cycles Convg = 0.5251D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004074016 RMS 0.001092919 Step number 21 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 4.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00239 0.00255 0.00444 0.00606 0.01074 Eigenvalues --- 0.01338 0.02000 0.02160 0.02426 0.02544 Eigenvalues --- 0.02596 0.02635 0.02670 0.02756 0.02795 Eigenvalues --- 0.02841 0.03237 0.03499 0.03642 0.04180 Eigenvalues --- 0.04392 0.04725 0.05188 0.05308 0.05322 Eigenvalues --- 0.05344 0.05404 0.05480 0.05499 0.05509 Eigenvalues --- 0.05601 0.05719 0.05798 0.05914 0.06364 Eigenvalues --- 0.06871 0.07288 0.07875 0.08893 0.10788 Eigenvalues --- 0.11521 0.13140 0.13516 0.13674 0.13802 Eigenvalues --- 0.14364 0.14710 0.14941 0.15281 0.15585 Eigenvalues --- 0.15865 0.15981 0.16000 0.16001 0.16003 Eigenvalues --- 0.16055 0.16153 0.16202 0.16353 0.16864 Eigenvalues --- 0.17523 0.17728 0.19034 0.20158 0.20630 Eigenvalues --- 0.21324 0.21567 0.21774 0.21859 0.22009 Eigenvalues --- 0.22175 0.22434 0.22790 0.23488 0.23556 Eigenvalues --- 0.24551 0.24646 0.25014 0.25274 0.25917 Eigenvalues --- 0.26820 0.27640 0.27997 0.33310 0.33771 Eigenvalues --- 0.33930 0.34177 0.34308 0.34428 0.35122 Eigenvalues --- 0.37396 0.38554 0.38769 0.41194 0.42385 Eigenvalues --- 0.47200 0.47955 0.48495 0.49349 0.50852 Eigenvalues --- 0.51245 0.51529 0.52809 0.54855 0.56818 Eigenvalues --- 0.60365 0.61050 0.62301 0.64739 0.76944 Eigenvalues --- 0.77127 0.77227 0.79350 0.91652 0.92310 Eigenvalues --- 0.93537 0.94374 0.94899 0.95515 0.96423 Eigenvalues --- 0.97856 0.98581 0.99949 1.00004 1.00084 Eigenvalues --- 1.030181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.07445 -0.15421 0.16725 -0.08749 Cosine: 0.973 > 0.710 Length: 1.024 GDIIS step was calculated using 4 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.08122713 RMS(Int)= 0.00182776 Iteration 2 RMS(Cart)= 0.00361549 RMS(Int)= 0.00003633 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00003623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003623 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03643 0.00051 0.00010 -0.00500 -0.00490 3.03154 R2 3.12560 -0.00250 0.00140 -0.00664 -0.00524 3.12036 R3 3.01676 -0.00286 0.00020 -0.01107 -0.01088 3.00588 R4 2.78555 0.00087 0.00027 0.00155 0.00181 2.78736 R5 3.12215 0.00155 0.00134 -0.00191 -0.00057 3.12159 R6 3.01269 -0.00168 0.00072 -0.00831 -0.00759 3.00510 R7 3.04549 -0.00396 0.00078 -0.00976 -0.00898 3.03651 R8 2.78415 -0.00032 0.00013 -0.00119 -0.00106 2.78309 R9 3.06183 -0.00182 0.00018 -0.00611 -0.00593 3.05589 R10 3.02769 -0.00401 0.00101 -0.01020 -0.00919 3.01850 R11 3.02964 -0.00353 0.00104 -0.01070 -0.00966 3.01998 R12 2.81287 -0.00042 0.00038 -0.00070 -0.00032 2.81254 R13 2.74331 -0.00059 0.00048 -0.00621 -0.00574 2.73758 R14 1.86839 -0.00058 0.00081 -0.00246 -0.00166 1.86674 R15 1.84102 0.00090 0.00024 -0.00049 -0.00024 1.84077 R16 1.83677 0.00049 0.00017 -0.00143 -0.00125 1.83552 R17 1.83605 0.00019 0.00023 -0.00218 -0.00194 1.83411 R18 2.68563 -0.00178 -0.00010 -0.01114 -0.01123 2.67440 R19 1.84392 0.00100 0.00088 0.00147 0.00235 1.84627 R20 2.69443 -0.00011 0.00103 0.00342 0.00445 2.69889 R21 1.83286 0.00049 0.00030 -0.00054 -0.00024 1.83262 R22 2.68924 -0.00135 0.00074 -0.00140 -0.00070 2.68854 R23 2.69899 -0.00051 0.00001 -0.00573 -0.00574 2.69325 R24 2.31048 -0.00027 0.00004 0.00019 0.00024 2.31072 R25 2.30358 -0.00030 0.00003 0.00025 0.00028 2.30386 R26 2.76173 -0.00039 -0.00028 -0.00003 -0.00031 2.76142 R27 2.64906 -0.00056 0.00013 -0.00156 -0.00144 2.64761 R28 2.61266 0.00065 -0.00016 0.00103 0.00086 2.61352 R29 2.60512 0.00071 -0.00009 -0.00094 -0.00103 2.60408 R30 2.67318 -0.00008 0.00041 -0.00294 -0.00252 2.67065 R31 1.91522 0.00060 0.00005 -0.00013 -0.00008 1.91514 R32 2.85411 0.00043 0.00007 0.00063 0.00070 2.85481 R33 2.06567 0.00021 -0.00006 0.00058 0.00052 2.06619 R34 2.06832 -0.00019 -0.00007 0.00059 0.00051 2.06883 R35 2.92579 0.00084 -0.00051 -0.00181 -0.00233 2.92346 R36 2.06976 -0.00019 -0.00008 0.00035 0.00027 2.07003 R37 2.90177 0.00052 -0.00003 -0.00294 -0.00292 2.89885 R38 2.07882 -0.00016 -0.00001 0.00122 0.00121 2.08003 R39 2.93323 -0.00396 -0.00165 0.00317 0.00155 2.93478 R40 2.06560 0.00084 0.00019 0.00083 0.00101 2.06661 R41 2.06447 0.00036 -0.00022 -0.00263 -0.00284 2.06163 R42 2.74627 0.00123 -0.00010 -0.00069 -0.00077 2.74550 R43 2.55060 -0.00027 0.00011 -0.00052 -0.00041 2.55019 R44 2.04804 0.00039 0.00010 -0.00063 -0.00053 2.04751 R45 2.04253 0.00052 0.00006 -0.00010 -0.00004 2.04249 A1 1.72795 0.00064 -0.00024 0.00391 0.00369 1.73165 A2 1.78271 0.00209 0.00037 0.00945 0.00984 1.79254 A3 2.02089 0.00017 -0.00015 0.00235 0.00221 2.02310 A4 1.82764 -0.00275 -0.00155 -0.00573 -0.00732 1.82033 A5 1.97417 0.00109 0.00054 -0.00043 0.00006 1.97423 A6 2.08516 -0.00111 0.00072 -0.00759 -0.00690 2.07826 A7 1.71672 0.00083 -0.00096 0.00165 0.00069 1.71741 A8 1.80602 -0.00026 -0.00056 0.00326 0.00270 1.80871 A9 1.99482 -0.00052 0.00078 -0.00569 -0.00492 1.98990 A10 1.78555 -0.00000 -0.00011 -0.00043 -0.00055 1.78500 A11 2.05995 -0.00009 -0.00031 -0.00095 -0.00127 2.05868 A12 2.05299 0.00015 0.00082 0.00275 0.00357 2.05655 A13 1.82110 0.00050 0.00167 -0.00086 0.00080 1.82190 A14 1.79935 0.00042 0.00008 0.00156 0.00164 1.80099 A15 1.96662 -0.00206 -0.00144 -0.00550 -0.00695 1.95967 A16 1.76415 -0.00021 -0.00082 0.00205 0.00123 1.76538 A17 2.04041 0.00151 0.00072 0.00286 0.00358 2.04399 A18 2.04054 -0.00003 -0.00003 0.00030 0.00026 2.04081 A19 2.17827 0.00012 -0.00175 -0.00938 -0.01113 2.16714 A20 2.17313 -0.00407 -0.00181 -0.00717 -0.00898 2.16415 A21 2.07725 0.00122 0.00003 0.00578 0.00580 2.08305 A22 1.92399 -0.00143 -0.00127 -0.00361 -0.00488 1.91911 A23 1.93336 -0.00042 -0.00093 0.00189 0.00097 1.93432 A24 1.94357 -0.00012 -0.00027 0.00137 0.00110 1.94467 A25 1.92913 0.00045 -0.00080 0.00889 0.00809 1.93722 A26 1.83379 0.00206 -0.00444 0.00353 -0.00091 1.83288 A27 1.88747 0.00054 -0.00101 0.00393 0.00292 1.89039 A28 1.91380 -0.00083 -0.00056 0.00994 0.00909 1.92289 A29 2.08813 -0.00403 0.00052 -0.00785 -0.00731 2.08082 A30 2.08129 0.00322 -0.00029 0.00634 0.00605 2.08734 A31 2.10714 0.00079 -0.00001 0.00006 -0.00000 2.10714 A32 2.24797 -0.00013 0.00011 -0.00036 -0.00027 2.24770 A33 2.00816 0.00002 0.00002 0.00043 0.00044 2.00861 A34 2.02682 0.00011 -0.00011 0.00005 -0.00007 2.02676 A35 1.88506 0.00035 -0.00050 0.00446 0.00396 1.88902 A36 1.90898 0.00022 0.00007 0.00462 0.00469 1.91367 A37 1.90922 -0.00003 -0.00009 0.00071 0.00063 1.90985 A38 1.92041 -0.00024 0.00061 -0.00529 -0.00470 1.91572 A39 1.92134 -0.00041 0.00011 -0.00495 -0.00485 1.91649 A40 1.91846 0.00011 -0.00020 0.00061 0.00038 1.91884 A41 1.89125 0.00111 -0.00011 0.00479 0.00471 1.89595 A42 1.88108 0.00017 -0.00078 0.00062 -0.00030 1.88078 A43 1.93035 -0.00045 0.00001 -0.00216 -0.00210 1.92825 A44 2.05190 -0.00266 0.00130 -0.00991 -0.00853 2.04337 A45 1.84852 0.00101 0.00002 0.00059 0.00057 1.84910 A46 1.85973 0.00085 -0.00044 0.00608 0.00565 1.86538 A47 1.91277 0.00013 -0.00038 0.00351 0.00317 1.91594 A48 1.82886 0.00021 -0.00118 0.01027 0.00902 1.83788 A49 1.93179 -0.00007 0.00041 0.00255 0.00297 1.93476 A50 1.97672 -0.00056 0.00064 -0.01109 -0.01040 1.96632 A51 1.91112 0.00016 0.00032 -0.00220 -0.00193 1.90919 A52 1.90147 0.00013 0.00012 -0.00245 -0.00237 1.89910 A53 1.87540 0.00117 -0.00026 -0.00214 -0.00228 1.87312 A54 1.93325 -0.00197 -0.00362 -0.00393 -0.00760 1.92565 A55 1.92536 0.00090 0.00127 0.00986 0.01107 1.93643 A56 1.80078 0.00023 0.00017 0.00212 0.00224 1.80302 A57 1.95320 -0.00009 0.00150 -0.00413 -0.00260 1.95060 A58 1.97054 -0.00026 0.00076 -0.00257 -0.00178 1.96876 A59 1.89387 0.00142 0.00113 -0.00634 -0.00518 1.88869 A60 1.97380 -0.00178 -0.00344 -0.00781 -0.01127 1.96254 A61 1.94501 0.00056 -0.00033 0.00506 0.00471 1.94972 A62 1.78975 0.00001 -0.00045 0.00286 0.00223 1.79198 A63 1.92583 -0.00003 0.00088 0.01261 0.01350 1.93933 A64 1.92917 -0.00018 0.00236 -0.00600 -0.00371 1.92546 A65 2.14937 -0.00115 0.00001 -0.00021 -0.00018 2.14920 A66 2.14042 0.00138 0.00004 0.00002 0.00008 2.14050 A67 1.99332 -0.00023 -0.00005 0.00011 0.00003 1.99335 A68 2.10072 0.00003 -0.00007 -0.00010 -0.00019 2.10053 A69 2.21813 -0.00011 0.00024 -0.00093 -0.00071 2.21742 A70 1.96431 0.00008 -0.00016 0.00109 0.00092 1.96523 A71 2.15813 -0.00054 0.00012 -0.00115 -0.00105 2.15708 A72 2.00020 0.00003 0.00014 -0.00183 -0.00169 1.99851 A73 2.12484 0.00051 -0.00026 0.00297 0.00272 2.12756 A74 2.09498 0.00003 0.00001 -0.00029 -0.00028 2.09470 A75 2.06893 -0.00021 0.00013 -0.00086 -0.00073 2.06820 A76 2.11924 0.00019 -0.00015 0.00118 0.00103 2.12028 D1 -2.43563 -0.00063 0.02219 0.02636 0.04856 -2.38707 D2 1.97503 0.00159 0.02379 0.02910 0.05289 2.02792 D3 -0.32039 0.00119 0.02262 0.02955 0.05215 -0.26824 D4 -2.57145 0.00125 -0.01915 0.01988 0.00074 -2.57071 D5 -0.73577 0.00302 -0.01920 0.02978 0.01058 -0.72519 D6 1.56271 0.00015 -0.01909 0.01491 -0.00419 1.55852 D7 2.65939 0.00052 -0.00933 -0.00589 -0.01523 2.64416 D8 0.86470 -0.00006 -0.00878 -0.01148 -0.02021 0.84449 D9 -1.36794 0.00182 -0.00864 0.00026 -0.00843 -1.37637 D10 -2.45006 -0.00069 -0.02190 -0.00925 -0.03114 -2.48120 D11 -0.61964 -0.00051 -0.02241 -0.00852 -0.03093 -0.65058 D12 1.63447 -0.00087 -0.02128 -0.00629 -0.02758 1.60689 D13 -2.44845 -0.00059 0.01404 -0.03330 -0.01926 -2.46771 D14 1.98727 -0.00054 0.01492 -0.03706 -0.02215 1.96512 D15 -0.29609 -0.00067 0.01414 -0.03970 -0.02556 -0.32165 D16 1.53563 -0.00228 0.00123 -0.08034 -0.07911 1.45651 D17 -2.96998 -0.00146 0.00001 -0.07782 -0.07781 -3.04779 D18 -0.68238 -0.00147 0.00011 -0.07744 -0.07734 -0.75972 D19 -2.14747 0.00152 0.02799 0.03538 0.06337 -2.08410 D20 2.29869 0.00145 0.02832 0.03293 0.06125 2.35994 D21 0.08327 0.00245 0.02917 0.03481 0.06398 0.14725 D22 1.74376 -0.00150 0.00210 -0.05413 -0.05203 1.69173 D23 -2.67612 -0.00098 0.00240 -0.05204 -0.04965 -2.72577 D24 -0.44089 -0.00022 0.00217 -0.04817 -0.04599 -0.48688 D25 -2.04226 0.00102 0.01473 -0.00737 0.00737 -2.03489 D26 2.36052 0.00043 0.01319 -0.00751 0.00568 2.36620 D27 0.12538 -0.00133 0.01293 -0.01305 -0.00012 0.12526 D28 2.93592 0.00004 -0.00212 -0.00342 -0.00553 2.93039 D29 0.84601 -0.00001 -0.00259 -0.00232 -0.00492 0.84108 D30 -1.25610 -0.00026 -0.00233 -0.00635 -0.00868 -1.26478 D31 -2.30735 0.00045 0.07304 -0.01479 0.05833 -2.24901 D32 -0.35239 0.00038 0.07155 -0.01538 0.05604 -0.29635 D33 1.84232 -0.00073 0.07054 -0.01434 0.05626 1.89859 D34 -2.81977 0.00021 0.00104 0.09643 0.09750 -2.72227 D35 1.49008 0.00031 0.00292 0.10105 0.10394 1.59402 D36 -0.69587 0.00149 0.00278 0.11115 0.11392 -0.58195 D37 -2.50387 0.00208 -0.00179 0.05190 0.05013 -2.45374 D38 -0.26631 -0.00039 -0.00076 0.04315 0.04242 -0.22388 D39 1.76029 0.00048 -0.00174 0.04962 0.04788 1.80818 D40 2.68122 -0.00029 0.00228 -0.05162 -0.04937 2.63185 D41 0.55483 0.00019 0.00238 -0.04631 -0.04399 0.51084 D42 -1.49237 -0.00005 0.00268 -0.05044 -0.04779 -1.54015 D43 1.24612 -0.00082 -0.00009 -0.04457 -0.04474 1.20138 D44 -0.89055 -0.00004 0.00008 -0.04219 -0.04204 -0.93259 D45 -2.96547 -0.00026 -0.00014 -0.04436 -0.04449 -3.00997 D46 -1.77288 -0.00067 -0.00239 -0.03121 -0.03367 -1.80655 D47 2.37364 0.00012 -0.00222 -0.02883 -0.03098 2.34266 D48 0.29871 -0.00010 -0.00244 -0.03100 -0.03343 0.26528 D49 0.10358 -0.00020 -0.00147 -0.00213 -0.00363 0.09994 D50 -3.04991 -0.00034 0.00046 -0.00964 -0.00922 -3.05912 D51 3.12072 -0.00018 0.00085 -0.01526 -0.01440 3.10632 D52 -0.03276 -0.00033 0.00278 -0.02277 -0.01998 -0.05274 D53 3.05182 -0.00020 0.00042 0.00339 0.00376 3.05558 D54 -0.09677 -0.00021 0.00064 0.00083 0.00143 -0.09533 D55 0.03419 0.00029 -0.00196 0.01746 0.01551 0.04970 D56 -3.11439 0.00029 -0.00175 0.01491 0.01318 -3.10121 D57 -3.13039 0.00002 0.00019 0.00648 0.00664 -3.12375 D58 0.02303 0.00018 -0.00174 0.01395 0.01219 0.03522 D59 -0.01301 0.00006 0.00031 0.01259 0.01289 -0.00013 D60 3.14040 0.00022 -0.00162 0.02005 0.01844 -3.12434 D61 3.12463 0.00019 -0.00006 0.01163 0.01158 3.13621 D62 -0.01070 0.00000 -0.00025 0.00146 0.00121 -0.00949 D63 0.00748 0.00016 -0.00019 0.00546 0.00527 0.01275 D64 -3.12785 -0.00004 -0.00038 -0.00471 -0.00510 -3.13295 D65 1.25206 -0.00014 -0.00290 -0.02107 -0.02394 1.22812 D66 -2.99597 -0.00013 -0.00426 -0.01272 -0.01700 -3.01297 D67 -0.87000 -0.00023 -0.00335 -0.02505 -0.02840 -0.89841 D68 -2.94843 0.00020 -0.00276 -0.01586 -0.01860 -2.96704 D69 -0.91328 0.00021 -0.00412 -0.00751 -0.01166 -0.92494 D70 1.21269 0.00011 -0.00322 -0.01984 -0.02307 1.18962 D71 -0.83145 -0.00008 -0.00255 -0.02175 -0.02427 -0.85571 D72 1.20371 -0.00008 -0.00391 -0.01340 -0.01732 1.18638 D73 -2.95351 -0.00018 -0.00301 -0.02573 -0.02873 -2.98225 D74 1.91632 -0.00150 -0.00554 -0.02528 -0.03080 1.88552 D75 -0.12723 0.00012 -0.00138 -0.02092 -0.02230 -0.14953 D76 -2.25073 0.00033 -0.00322 -0.01699 -0.02018 -2.27091 D77 -2.22501 -0.00179 -0.00540 -0.02547 -0.03085 -2.25586 D78 2.01463 -0.00017 -0.00124 -0.02112 -0.02235 1.99228 D79 -0.10887 0.00004 -0.00308 -0.01718 -0.02024 -0.12910 D80 -0.15604 -0.00150 -0.00492 -0.02628 -0.03118 -0.18721 D81 -2.19958 0.00012 -0.00076 -0.02193 -0.02268 -2.22226 D82 1.96010 0.00033 -0.00261 -0.01800 -0.02056 1.93954 D83 -2.69811 0.00092 0.00042 0.04256 0.04300 -2.65511 D84 -0.60579 -0.00047 -0.00331 0.03223 0.02895 -0.57684 D85 1.44947 -0.00068 -0.00053 0.03246 0.03197 1.48144 D86 1.50110 0.00094 0.00134 0.03774 0.03908 1.54018 D87 -2.68977 -0.00046 -0.00238 0.02741 0.02503 -2.66474 D88 -0.63451 -0.00067 0.00039 0.02764 0.02805 -0.60646 D89 -0.63027 0.00102 0.00035 0.04982 0.05014 -0.58012 D90 1.46205 -0.00038 -0.00338 0.03949 0.03609 1.49814 D91 -2.76587 -0.00059 -0.00060 0.03972 0.03911 -2.72676 D92 0.46835 0.00020 0.00403 -0.01359 -0.00956 0.45879 D93 -1.56748 -0.00066 0.00451 -0.00417 0.00040 -1.56707 D94 2.66282 -0.00056 0.00282 -0.01762 -0.01477 2.64805 D95 2.47062 0.00082 0.00239 -0.01665 -0.01429 2.45633 D96 0.43480 -0.00004 0.00287 -0.00723 -0.00433 0.43047 D97 -1.61809 0.00006 0.00118 -0.02068 -0.01951 -1.63760 D98 -1.70081 0.00072 0.00471 -0.02164 -0.01695 -1.71776 D99 2.54655 -0.00014 0.00519 -0.01222 -0.00699 2.53956 D100 0.49366 -0.00004 0.00350 -0.02567 -0.02217 0.47149 D101 -3.12691 -0.00027 0.00109 -0.01963 -0.01853 3.13775 D102 0.00638 -0.00027 0.00074 -0.01521 -0.01447 -0.00809 D103 0.00792 -0.00006 0.00131 -0.00863 -0.00732 0.00060 D104 3.14120 -0.00006 0.00095 -0.00421 -0.00326 3.13795 D105 -0.02055 -0.00007 -0.00028 -0.00035 -0.00064 -0.02118 D106 3.12960 -0.00006 0.00008 -0.00490 -0.00481 3.12478 D107 3.12852 -0.00006 -0.00051 0.00240 0.00188 3.13040 D108 -0.00452 -0.00005 -0.00015 -0.00214 -0.00230 -0.00682 Item Value Threshold Converged? Maximum Force 0.004074 0.002500 NO RMS Force 0.001093 0.001667 YES Maximum Displacement 0.402422 0.010000 NO RMS Displacement 0.081267 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.877286 0.000000 3 P 2.885764 5.507998 0.000000 4 O 1.604220 1.651873 3.973282 0.000000 5 O 1.651222 3.948497 1.617108 2.479625 0.000000 6 O 3.910485 1.590233 6.381956 2.454592 4.916339 7 O 1.590644 3.801653 3.126066 2.495217 2.560059 8 O 3.081491 1.606850 5.963314 2.561598 4.570511 9 O 3.869861 6.337396 1.597321 4.992423 2.539705 10 O 3.969611 6.186440 1.598106 4.590932 2.519579 11 O 8.926737 6.944527 10.701443 7.425877 9.493915 12 O 7.803052 5.538228 9.580803 6.201488 8.204393 13 O 6.577730 4.446844 8.898603 5.205404 7.582345 14 O 1.475009 3.197190 3.663069 2.611028 2.610454 15 O 3.692776 1.472746 6.001166 2.622533 4.388500 16 O 3.111250 5.943305 1.488334 4.433029 2.579773 17 O 8.860415 6.222331 11.420337 7.486918 9.952636 18 O 11.467854 9.368547 14.129975 10.465877 12.865001 19 N 8.751264 6.579977 11.148289 7.465379 9.862103 20 N 9.974988 7.609727 12.622055 8.791855 11.255388 21 C 5.255065 2.624074 7.633871 3.734894 6.122398 22 C 7.949820 5.847205 10.162794 6.566808 8.891689 23 C 6.179420 3.894046 8.353114 4.648848 6.962567 24 C 8.550549 6.275714 10.627194 7.037334 9.300012 25 C 7.571936 5.127767 9.670522 5.999940 8.251395 26 C 9.087279 6.652633 11.646404 7.792082 10.258023 27 C 10.562536 8.438263 13.169736 9.487481 11.898886 28 C 9.312096 7.420738 11.657859 8.162681 10.483915 29 C 10.178268 8.287806 12.627295 9.120329 11.455743 30 H 2.139758 4.708976 2.645088 3.326619 2.627534 31 H 3.040101 2.154978 5.838468 2.925763 4.496928 32 H 4.374469 6.618405 2.146481 4.977908 3.152065 33 H 4.040039 6.601460 2.151323 5.352295 3.025503 34 H 8.683769 6.722155 10.325207 7.146852 9.109760 35 H 8.569367 6.195028 10.351908 6.966291 8.944791 36 H 10.384651 7.907234 13.100630 9.211877 11.683356 37 H 5.401291 2.795752 7.578472 3.845811 6.030589 38 H 5.761489 2.973987 8.334202 4.367071 6.795172 39 H 8.168975 6.371638 10.197517 6.850969 9.046911 40 H 5.920979 4.033437 7.804721 4.396141 6.513330 41 H 9.491345 7.082776 11.647131 7.976259 10.282926 42 H 7.879956 5.214230 10.138340 6.331536 8.643939 43 H 9.188611 7.544142 11.357399 8.075831 10.283474 44 H 10.752550 9.059234 13.132436 9.786622 12.046517 6 7 8 9 10 6 O 0.000000 7 O 4.346998 0.000000 8 O 2.489411 3.721586 0.000000 9 O 7.434487 4.479576 6.793609 0.000000 10 O 6.801952 4.070361 6.930271 2.468306 0.000000 11 O 5.423893 8.900966 7.777155 11.922431 10.445065 12 O 4.348784 8.238051 6.705258 10.546911 9.377207 13 O 2.904381 6.546981 4.835993 10.121158 9.102750 14 O 4.549812 2.643131 2.909539 4.171249 5.012872 15 O 2.625546 4.945676 2.638308 6.518017 6.630346 16 O 6.724602 2.689848 6.053059 2.633141 2.631257 17 O 5.042307 9.110033 6.404715 12.454481 11.749353 18 O 8.270458 11.246187 8.851744 15.321362 14.660405 19 N 5.134576 8.598384 6.668460 12.398271 11.379206 20 N 6.440993 9.954178 7.376980 13.758263 13.062152 21 C 1.448663 5.785466 3.544370 8.600794 7.929522 22 C 4.294811 7.834719 6.240910 11.422015 10.250954 23 C 2.397975 6.411255 4.730071 9.472052 8.444348 24 C 4.777917 8.635670 6.966093 11.794220 10.572761 25 C 3.779985 7.905423 6.016503 10.711197 9.663714 26 C 5.375062 9.129365 6.663353 12.783448 11.986405 27 C 7.244278 10.344976 8.055841 14.386344 13.625281 28 C 5.993192 8.939345 7.321795 12.990710 11.907967 29 C 6.969927 9.784587 7.979482 13.941605 12.984437 30 H 5.318297 0.987836 4.605071 4.003436 3.687711 31 H 3.363078 3.888667 0.974096 6.478399 6.962392 32 H 7.068685 4.116771 7.292363 3.223204 0.970567 33 H 7.795915 4.623416 6.846420 0.971315 3.313973 34 H 5.288511 8.775101 7.729183 11.480517 9.989075 35 H 5.108670 9.096747 7.357974 11.238675 10.146524 36 H 6.868214 10.481848 7.634167 14.158697 13.600610 37 H 2.087854 6.153803 4.028038 8.407924 7.782866 38 H 2.086174 6.321179 3.488646 9.242764 8.776258 39 H 4.789058 7.865985 6.768917 11.543628 10.186300 40 H 2.572444 6.055426 5.042185 8.984002 7.727004 41 H 5.641564 9.620192 7.696664 12.780011 11.624138 42 H 4.040035 8.345798 5.994151 11.087183 10.252254 43 H 6.067198 8.674030 7.516007 12.758523 11.513784 44 H 7.757574 10.221277 8.666160 14.493957 13.491405 11 12 13 14 15 11 O 0.000000 12 O 2.659052 0.000000 13 O 3.250519 3.546921 0.000000 14 O 9.873361 8.610875 7.278511 0.000000 15 O 7.441827 5.566995 5.274261 3.731118 0.000000 16 O 11.077659 10.245240 9.063549 3.786151 6.697915 17 O 4.306184 4.358591 3.049226 9.202596 6.541166 18 O 7.451668 8.599595 6.052539 11.664993 10.084962 19 N 3.560658 4.814136 2.342596 9.330304 7.330504 20 N 5.598705 6.401041 4.178975 10.248264 8.186864 21 C 4.569887 3.199115 2.402149 5.799820 3.018927 22 C 2.387451 3.620766 1.422716 8.693437 6.588745 23 C 3.107529 2.400519 1.425204 6.938044 4.453441 24 C 1.415231 2.478959 2.400042 9.323695 6.725927 25 C 2.437634 1.428188 2.353380 8.275696 5.362232 26 C 4.356086 5.035405 2.980107 9.479574 7.201165 27 C 6.266522 7.457685 4.885821 10.863128 9.181468 28 C 4.397179 6.034523 3.282528 9.911159 8.335068 29 C 5.653627 7.215518 4.428655 10.644891 9.191911 30 H 9.760736 9.119798 7.495237 3.009217 5.753823 31 H 8.704006 7.493520 5.790447 2.407421 2.789187 32 H 10.432802 9.601069 9.163725 5.517581 7.222484 33 H 12.518085 11.158647 10.521421 4.038375 6.799363 34 H 0.977005 1.983164 3.596707 9.660250 7.087748 35 H 3.141508 0.969780 4.284067 9.299421 6.042421 36 H 6.290566 6.805508 4.863028 10.539763 8.343575 37 H 4.881562 2.927567 3.340275 5.934246 2.685929 38 H 5.020049 3.775803 2.576027 6.070470 3.254974 39 H 2.317116 4.139783 2.077170 9.039789 7.240179 40 H 3.035153 2.452608 2.087973 6.877926 4.670426 41 H 2.074989 3.083753 3.214939 10.179897 7.430818 42 H 3.327602 2.093484 2.824956 8.406867 5.264276 43 H 4.224504 6.128239 3.401505 9.918537 8.559188 44 H 6.409622 8.147314 5.278363 11.236726 10.049599 16 17 18 19 20 16 O 0.000000 17 O 11.669446 0.000000 18 O 13.932118 4.567123 0.000000 19 N 11.192363 2.308959 4.059566 0.000000 20 N 12.624192 2.282952 2.285792 2.333541 0.000000 21 C 8.094957 3.946793 7.748385 4.465081 5.696082 22 C 10.317656 2.796588 5.517289 1.461279 3.685214 23 C 8.744203 3.523223 7.258454 3.498399 5.201996 24 C 10.979281 2.904509 6.426974 2.566443 4.397708 25 C 10.165936 3.028078 7.220670 3.491243 5.021100 26 C 11.753488 1.222779 3.589875 1.401056 1.378021 27 C 13.026069 3.617300 1.219151 2.843581 1.413250 28 C 11.538851 3.549937 3.574915 1.383016 2.674523 29 C 12.423486 4.069955 2.394046 2.408134 2.384557 30 H 1.834231 10.092880 12.132890 9.528969 10.900979 31 H 5.934562 7.188891 9.564656 7.581042 8.147539 32 H 2.657028 11.938771 14.664820 11.380772 13.146354 33 H 2.715517 12.784250 15.480208 12.753166 13.998453 34 H 10.820840 4.744021 8.268127 4.332641 6.304390 35 H 11.075439 4.477108 8.837336 5.256684 6.605638 36 H 13.143954 2.469756 2.479648 3.239716 1.013447 37 H 8.230247 4.550484 8.647734 5.327765 6.512220 38 H 8.723073 3.314683 7.062582 4.216001 5.018288 39 H 10.278494 3.841285 5.921493 2.052987 4.385309 40 H 8.230846 4.549921 8.096558 4.193327 6.125529 41 H 12.004505 2.591622 6.032394 2.637302 4.011223 42 H 10.651486 2.434751 6.927360 3.631460 4.652654 43 H 11.194073 4.385441 4.506219 2.080824 3.755277 44 H 12.824222 5.150741 2.703213 3.387938 3.375150 21 22 23 24 25 21 C 0.000000 22 C 3.606767 0.000000 23 C 1.510698 2.335353 0.000000 24 C 3.745426 1.547029 2.410468 0.000000 25 C 2.533998 2.431257 1.534007 1.553018 0.000000 26 C 4.512540 2.469270 3.889740 3.083021 3.649734 27 C 6.695600 4.300981 6.104017 5.252696 6.082142 28 C 5.569747 2.458515 4.597923 3.710566 4.773196 29 C 6.569093 3.722166 5.762646 4.883102 5.898230 30 H 6.749703 8.756901 7.354989 9.558823 8.843012 31 H 4.356678 7.191201 5.629894 7.876978 6.862507 32 H 8.229648 10.252036 8.603352 10.642103 9.855780 33 H 9.006773 11.859157 9.950807 12.310361 11.228945 34 H 4.398842 3.058251 3.046420 1.916745 2.292969 35 H 3.844708 4.222767 3.211869 2.894602 1.962269 36 H 6.047876 4.485481 5.738008 5.012569 5.455985 37 H 1.093382 4.385571 2.143522 4.175618 2.723459 38 H 1.094779 3.702278 2.145127 3.942238 2.843487 39 H 4.331097 1.095411 2.960877 2.139457 3.200549 40 H 2.144244 2.842997 1.100703 2.850160 2.157216 41 H 4.495213 2.200845 3.330927 1.093605 2.219059 42 H 2.634985 2.958615 2.179260 2.186059 1.090966 43 H 5.794836 2.572170 4.689349 3.866238 5.001316 44 H 7.480591 4.582060 6.650821 5.787345 6.865064 26 27 28 29 30 26 C 0.000000 27 C 2.517131 0.000000 28 C 2.419913 2.427678 0.000000 29 C 2.847298 1.452855 1.349503 0.000000 30 H 10.092731 11.247855 9.817602 10.650375 0.000000 31 H 7.494966 8.834199 8.232591 8.830378 4.649224 32 H 12.086550 13.623951 11.813217 12.892401 3.652338 33 H 13.091936 14.596746 13.310661 14.194071 4.078429 34 H 4.997139 7.081942 5.270125 6.536496 9.618342 35 H 5.287842 7.744503 6.530135 7.635880 9.982807 36 H 2.027356 2.070185 3.687905 3.303578 11.438457 37 H 5.293185 7.602780 6.509374 7.531264 7.074221 38 H 3.960822 6.094133 5.351111 6.180150 7.300939 39 H 3.337943 4.713027 2.467828 3.816606 8.733542 40 H 4.815429 6.912708 5.132928 6.388298 6.942905 41 H 2.821754 4.933306 3.783292 4.764443 10.558657 42 H 3.358892 5.874865 5.002574 5.956056 9.307735 43 H 3.359958 3.429200 1.083496 2.130838 9.504790 44 H 3.928087 2.185754 2.124349 1.080839 11.037677 31 32 33 34 35 31 H 0.000000 32 H 7.401636 0.000000 33 H 6.420507 3.958682 0.000000 34 H 8.619958 10.025049 12.120491 0.000000 35 H 8.101036 10.415818 11.850457 2.486461 0.000000 36 H 8.329974 13.743490 14.368987 6.923408 6.901260 37 H 4.697637 8.175608 8.869762 4.502202 3.448291 38 H 4.249720 9.100751 9.561600 4.981196 4.252332 39 H 7.739536 10.086649 12.009736 3.095400 4.817336 40 H 5.934778 7.827395 9.537270 2.807355 3.403720 41 H 8.581027 11.715423 13.278300 2.606747 3.178566 42 H 6.773803 10.516232 11.550344 3.246477 2.209128 43 H 8.454684 11.340702 13.113081 5.111059 6.720953 44 H 9.505667 13.334545 14.725539 7.324178 8.603423 36 37 38 39 40 36 H 0.000000 37 H 6.781928 0.000000 38 H 5.242114 1.791795 0.000000 39 H 5.282204 5.101661 4.590849 0.000000 40 H 6.735429 2.526960 3.049596 3.099732 0.000000 41 H 4.523019 4.876620 4.484095 2.837796 3.898866 42 H 4.899438 2.754200 2.551556 3.915876 3.044572 43 H 4.768197 6.730564 5.767885 2.109587 4.998403 44 H 4.216729 8.471476 7.135347 4.477775 7.186140 41 42 43 44 41 H 0.000000 42 H 2.403045 0.000000 43 H 4.135414 5.441980 0.000000 44 H 5.703161 6.990478 2.486537 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.862654 -0.912931 0.159996 2 15 0 1.371123 -0.266686 1.445847 3 15 0 6.345387 0.119513 -0.887731 4 8 0 2.569668 0.018372 0.345430 5 8 0 5.016222 0.260486 0.022481 6 8 0 0.129860 0.182077 0.558874 7 8 0 3.686142 -1.465721 -1.321022 8 8 0 1.229965 -1.867323 1.445946 9 8 0 7.552734 0.252840 0.149560 10 8 0 6.425070 1.528608 -1.637426 11 8 0 -3.880959 3.218764 -1.468555 12 8 0 -2.393285 3.722087 0.677151 13 8 0 -2.542642 0.400223 -0.557175 14 8 0 4.133111 -1.865536 1.253178 15 8 0 1.573688 0.405794 2.740343 16 8 0 6.317181 -1.098321 -1.742846 17 8 0 -4.834175 0.193400 1.443794 18 8 0 -7.360294 -3.244740 -0.186094 19 7 0 -4.799206 -0.163030 -0.837220 20 7 0 -6.086181 -1.505238 0.572598 21 6 0 -0.961245 0.905734 1.178901 22 6 0 -3.788313 0.868263 -1.060529 23 6 0 -1.841569 1.462230 0.084575 24 6 0 -4.054269 2.260806 -0.441345 25 6 0 -2.930444 2.399937 0.621447 26 6 0 -5.207377 -0.448552 0.472296 27 6 0 -6.584883 -2.342095 -0.451237 28 6 0 -5.219679 -0.947856 -1.895513 29 6 0 -6.074711 -1.983541 -1.763468 30 1 0 4.570582 -1.657892 -1.716820 31 1 0 1.892442 -2.273415 2.033378 32 1 0 6.333007 1.417549 -2.597213 33 1 0 7.883362 -0.618574 0.423013 34 1 0 -3.267768 3.881683 -1.095629 35 1 0 -2.892698 4.226264 1.338108 36 1 0 -6.402358 -1.713365 1.512700 37 1 0 -0.562412 1.724031 1.784547 38 1 0 -1.539798 0.222481 1.808966 39 1 0 -3.735191 1.007611 -2.145741 40 1 0 -1.221506 2.015084 -0.637521 41 1 0 -5.056721 2.327701 -0.009387 42 1 0 -3.288568 2.068390 1.597167 43 1 0 -4.812635 -0.660517 -2.857654 44 1 0 -6.392838 -2.565234 -2.617074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2714938 0.0473812 0.0451064 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3611.7721077471 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.16440426 A.U. after 12 cycles Convg = 0.8140D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005537051 RMS 0.000907084 Step number 22 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 3.81D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00237 0.00256 0.00347 0.00547 0.00912 Eigenvalues --- 0.01292 0.01964 0.02159 0.02387 0.02544 Eigenvalues --- 0.02597 0.02620 0.02670 0.02758 0.02791 Eigenvalues --- 0.02840 0.02914 0.03339 0.03640 0.04210 Eigenvalues --- 0.04421 0.04673 0.05228 0.05287 0.05323 Eigenvalues --- 0.05347 0.05416 0.05481 0.05491 0.05509 Eigenvalues --- 0.05660 0.05827 0.05843 0.06077 0.06365 Eigenvalues --- 0.06793 0.07406 0.07775 0.08861 0.10739 Eigenvalues --- 0.11554 0.13475 0.13628 0.13809 0.14261 Eigenvalues --- 0.14380 0.14797 0.14951 0.15366 0.15596 Eigenvalues --- 0.15865 0.15985 0.16001 0.16002 0.16013 Eigenvalues --- 0.16064 0.16148 0.16204 0.16473 0.16998 Eigenvalues --- 0.17534 0.17641 0.18671 0.20184 0.21058 Eigenvalues --- 0.21344 0.21717 0.21853 0.21988 0.22094 Eigenvalues --- 0.22140 0.22431 0.23074 0.23451 0.23552 Eigenvalues --- 0.24532 0.24660 0.25013 0.25284 0.26461 Eigenvalues --- 0.27424 0.27988 0.29003 0.33684 0.33907 Eigenvalues --- 0.33981 0.34308 0.34318 0.34799 0.36122 Eigenvalues --- 0.37400 0.37858 0.38809 0.41663 0.43211 Eigenvalues --- 0.46987 0.48495 0.48947 0.50322 0.50763 Eigenvalues --- 0.51271 0.51514 0.53270 0.54868 0.56611 Eigenvalues --- 0.60968 0.61046 0.62186 0.65410 0.76952 Eigenvalues --- 0.77146 0.77411 0.79314 0.91665 0.92263 Eigenvalues --- 0.93490 0.94447 0.94960 0.95409 0.96377 Eigenvalues --- 0.97808 0.98585 0.99948 0.99994 1.00093 Eigenvalues --- 1.035161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.41925 -0.39377 0.07528 -0.00575 -0.09501 Cosine: 0.844 > 0.670 Length: 1.189 GDIIS step was calculated using 5 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.14652083 RMS(Int)= 0.00464633 Iteration 2 RMS(Cart)= 0.01088007 RMS(Int)= 0.00027098 Iteration 3 RMS(Cart)= 0.00003331 RMS(Int)= 0.00027028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03154 0.00153 -0.00265 -0.00056 -0.00321 3.02832 R2 3.12036 0.00199 -0.00159 0.00077 -0.00082 3.11953 R3 3.00588 -0.00015 -0.00406 -0.00703 -0.01109 2.99479 R4 2.78736 0.00137 0.00083 0.00311 0.00395 2.79131 R5 3.12159 0.00344 0.00097 0.00588 0.00685 3.12844 R6 3.00510 0.00082 -0.00288 -0.00315 -0.00604 2.99907 R7 3.03651 -0.00137 -0.00164 -0.00627 -0.00790 3.02860 R8 2.78309 0.00057 -0.00064 -0.00021 -0.00084 2.78224 R9 3.05589 0.00252 -0.00124 0.00109 -0.00015 3.05574 R10 3.01850 -0.00078 -0.00195 -0.00575 -0.00770 3.01080 R11 3.01998 -0.00133 -0.00323 -0.00709 -0.01032 3.00966 R12 2.81254 0.00084 -0.00050 0.00095 0.00044 2.81299 R13 2.73758 0.00037 -0.00183 -0.00239 -0.00423 2.73335 R14 1.86674 0.00228 -0.00090 0.00343 0.00252 1.86926 R15 1.84077 0.00186 -0.00050 0.00324 0.00274 1.84352 R16 1.83552 0.00125 -0.00093 0.00141 0.00048 1.83600 R17 1.83411 0.00107 -0.00123 0.00061 -0.00062 1.83348 R18 2.67440 0.00162 -0.00357 -0.00583 -0.00939 2.66500 R19 1.84627 0.00040 0.00198 0.00224 0.00422 1.85049 R20 2.69889 -0.00060 0.00354 0.00236 0.00590 2.70479 R21 1.83262 0.00009 -0.00028 0.00002 -0.00026 1.83236 R22 2.68854 -0.00165 0.00127 -0.00583 -0.00466 2.68389 R23 2.69325 0.00032 -0.00299 -0.00218 -0.00544 2.68781 R24 2.31072 -0.00016 0.00075 -0.00071 0.00003 2.31075 R25 2.30386 -0.00023 0.00027 -0.00069 -0.00042 2.30344 R26 2.76142 0.00103 0.00012 0.00502 0.00514 2.76655 R27 2.64761 -0.00007 -0.00132 -0.00000 -0.00132 2.64629 R28 2.61352 0.00029 -0.00017 0.00080 0.00063 2.61415 R29 2.60408 0.00114 -0.00155 0.00130 -0.00024 2.60384 R30 2.67065 0.00061 -0.00080 0.00009 -0.00070 2.66995 R31 1.91514 0.00066 -0.00051 0.00132 0.00081 1.91595 R32 2.85481 0.00082 0.00037 0.00418 0.00455 2.85935 R33 2.06619 0.00015 0.00028 0.00075 0.00102 2.06722 R34 2.06883 -0.00028 0.00013 -0.00061 -0.00048 2.06835 R35 2.92346 0.00232 -0.00113 0.00583 0.00490 2.92836 R36 2.07003 -0.00052 -0.00018 -0.00129 -0.00147 2.06855 R37 2.89885 0.00157 -0.00030 0.00396 0.00359 2.90244 R38 2.08003 -0.00052 0.00052 -0.00109 -0.00057 2.07946 R39 2.93478 -0.00256 0.00023 -0.00639 -0.00595 2.92883 R40 2.06661 0.00094 -0.00019 0.00438 0.00419 2.07080 R41 2.06163 0.00057 -0.00184 -0.00105 -0.00289 2.05873 R42 2.74550 0.00150 -0.00159 0.00282 0.00123 2.74673 R43 2.55019 -0.00000 0.00019 -0.00067 -0.00049 2.54970 R44 2.04751 0.00062 -0.00069 0.00127 0.00058 2.04809 R45 2.04249 0.00054 -0.00049 0.00138 0.00089 2.04338 A1 1.73165 0.00053 0.00207 0.00420 0.00624 1.73788 A2 1.79254 -0.00081 0.00472 -0.00169 0.00298 1.79553 A3 2.02310 -0.00082 -0.00033 -0.00728 -0.00761 2.01549 A4 1.82033 0.00198 -0.00236 0.01332 0.01091 1.83124 A5 1.97423 -0.00083 0.00032 -0.00606 -0.00575 1.96848 A6 2.07826 0.00021 -0.00343 0.00003 -0.00341 2.07485 A7 1.71741 0.00081 0.00074 0.00414 0.00488 1.72229 A8 1.80871 -0.00073 0.00118 -0.00247 -0.00128 1.80743 A9 1.98990 -0.00032 -0.00259 -0.00682 -0.00941 1.98049 A10 1.78500 0.00016 -0.00135 0.00165 0.00029 1.78530 A11 2.05868 0.00006 -0.00015 0.00055 0.00039 2.05907 A12 2.05655 0.00007 0.00217 0.00326 0.00542 2.06197 A13 1.82190 0.00057 0.00213 0.00215 0.00429 1.82619 A14 1.80099 -0.00016 -0.00042 0.00120 0.00078 1.80177 A15 1.95967 0.00051 -0.00354 0.00503 0.00149 1.96116 A16 1.76538 -0.00055 -0.00038 -0.00453 -0.00491 1.76047 A17 2.04399 -0.00050 0.00133 -0.00400 -0.00268 2.04131 A18 2.04081 0.00013 0.00110 0.00019 0.00127 2.04208 A19 2.16714 0.00054 -0.00957 -0.00454 -0.01411 2.15303 A20 2.16415 0.00554 -0.00651 0.02914 0.02263 2.18678 A21 2.08305 0.00085 0.00136 0.00542 0.00678 2.08984 A22 1.91911 0.00084 -0.00186 0.00335 0.00149 1.92060 A23 1.93432 -0.00036 -0.00016 -0.00351 -0.00367 1.93065 A24 1.94467 0.00069 0.00034 0.00464 0.00498 1.94965 A25 1.93722 0.00009 0.00354 0.00442 0.00796 1.94519 A26 1.83288 0.00270 -0.00424 0.01143 0.00719 1.84007 A27 1.89039 0.00063 -0.00002 0.00731 0.00729 1.89768 A28 1.92289 -0.00087 0.00621 0.00604 0.00964 1.93253 A29 2.08082 -0.00216 -0.00174 -0.00839 -0.01013 2.07069 A30 2.08734 0.00166 0.00162 0.00700 0.00859 2.09593 A31 2.10714 0.00050 -0.00027 0.00010 -0.00024 2.10690 A32 2.24770 -0.00024 -0.00034 -0.00047 -0.00087 2.24683 A33 2.00861 0.00009 0.00064 0.00056 0.00117 2.00977 A34 2.02676 0.00015 -0.00013 -0.00005 -0.00020 2.02655 A35 1.88902 0.00012 0.00158 0.00317 0.00475 1.89377 A36 1.91367 -0.00026 0.00149 -0.00151 -0.00002 1.91365 A37 1.90985 0.00001 -0.00027 0.00077 0.00051 1.91036 A38 1.91572 0.00025 -0.00166 -0.00058 -0.00225 1.91347 A39 1.91649 -0.00007 -0.00152 -0.00241 -0.00393 1.91255 A40 1.91884 -0.00004 0.00041 0.00059 0.00099 1.91983 A41 1.89595 0.00018 -0.00014 0.00444 0.00465 1.90060 A42 1.88078 0.00076 0.00021 0.00209 0.00129 1.88206 A43 1.92825 -0.00044 -0.00100 -0.00241 -0.00313 1.92512 A44 2.04337 -0.00150 -0.00182 -0.01084 -0.01219 2.03118 A45 1.84910 0.00063 0.00022 -0.00088 -0.00083 1.84827 A46 1.86538 0.00035 0.00253 0.00759 0.01025 1.87563 A47 1.91594 -0.00042 0.00122 0.00064 0.00244 1.91839 A48 1.83788 0.00039 0.00638 0.01318 0.01842 1.85630 A49 1.93476 -0.00017 0.00052 -0.00471 -0.00395 1.93081 A50 1.96632 0.00012 -0.00511 -0.00485 -0.00937 1.95695 A51 1.90919 0.00023 -0.00153 0.00133 -0.00057 1.90862 A52 1.89910 -0.00015 -0.00116 -0.00551 -0.00674 1.89236 A53 1.87312 0.00215 0.00571 0.01115 0.01713 1.89025 A54 1.92565 -0.00109 -0.00653 -0.01102 -0.01754 1.90811 A55 1.93643 -0.00052 0.00131 0.00372 0.00473 1.94116 A56 1.80302 -0.00034 0.00231 0.00232 0.00393 1.80694 A57 1.95060 -0.00021 -0.00247 -0.00072 -0.00295 1.94765 A58 1.96876 0.00012 -0.00008 -0.00496 -0.00478 1.96398 A59 1.88869 0.00152 -0.00315 0.00904 0.00625 1.89494 A60 1.96254 -0.00128 -0.00890 -0.01518 -0.02375 1.93879 A61 1.94972 0.00017 0.00154 0.00275 0.00379 1.95351 A62 1.79198 -0.00002 0.00334 -0.00114 0.00099 1.79297 A63 1.93933 -0.00060 0.00749 0.00949 0.01711 1.95644 A64 1.92546 0.00021 0.00023 -0.00466 -0.00439 1.92108 A65 2.14920 -0.00097 -0.00032 -0.00172 -0.00203 2.14717 A66 2.14050 0.00100 -0.00019 0.00127 0.00109 2.14159 A67 1.99335 -0.00003 0.00049 0.00033 0.00078 1.99413 A68 2.10053 0.00019 -0.00052 0.00048 -0.00004 2.10049 A69 2.21742 -0.00000 0.00000 0.00009 0.00010 2.21752 A70 1.96523 -0.00018 0.00052 -0.00054 -0.00005 1.96518 A71 2.15708 -0.00018 -0.00033 -0.00066 -0.00103 2.15605 A72 1.99851 0.00005 -0.00009 -0.00207 -0.00215 1.99637 A73 2.12756 0.00013 0.00042 0.00274 0.00318 2.13074 A74 2.09470 0.00013 -0.00028 0.00068 0.00036 2.09506 A75 2.06820 -0.00019 0.00044 -0.00208 -0.00163 2.06657 A76 2.12028 0.00005 -0.00014 0.00141 0.00127 2.12155 D1 -2.38707 0.00192 0.02686 0.06789 0.09477 -2.29230 D2 2.02792 -0.00013 0.02766 0.05307 0.08072 2.10864 D3 -0.26824 0.00087 0.02847 0.05980 0.08826 -0.17998 D4 -2.57071 -0.00108 -0.00329 -0.03328 -0.03660 -2.60731 D5 -0.72519 -0.00129 0.00179 -0.03057 -0.02875 -0.75394 D6 1.55852 -0.00004 -0.00432 -0.02435 -0.02868 1.52984 D7 2.64416 0.00113 -0.01169 -0.00595 -0.01762 2.62654 D8 0.84449 0.00024 -0.01471 -0.01379 -0.02852 0.81598 D9 -1.37637 -0.00057 -0.01043 -0.01743 -0.02787 -1.40424 D10 -2.48120 -0.00037 -0.01356 -0.03508 -0.04864 -2.52985 D11 -0.65058 -0.00012 -0.01452 -0.03268 -0.04720 -0.69778 D12 1.60689 -0.00081 -0.01255 -0.03502 -0.04757 1.55933 D13 -2.46771 -0.00074 -0.01237 -0.03173 -0.04410 -2.51180 D14 1.96512 -0.00024 -0.01351 -0.03062 -0.04413 1.92099 D15 -0.32165 -0.00052 -0.01514 -0.03693 -0.05207 -0.37371 D16 1.45651 -0.00224 -0.04176 -0.10834 -0.15010 1.30641 D17 -3.04779 -0.00153 -0.04104 -0.10412 -0.14517 3.09023 D18 -0.75972 -0.00125 -0.04082 -0.09946 -0.14028 -0.90000 D19 -2.08410 0.00033 0.02814 0.05088 0.07902 -2.00508 D20 2.35994 0.00079 0.02801 0.05470 0.08272 2.44266 D21 0.14725 0.00044 0.02908 0.05063 0.07971 0.22695 D22 1.69173 -0.00056 -0.02776 -0.06129 -0.08905 1.60268 D23 -2.72577 -0.00075 -0.02772 -0.06088 -0.08862 -2.81439 D24 -0.48688 -0.00136 -0.02573 -0.06692 -0.09264 -0.57953 D25 -2.03489 0.00003 0.00354 0.00158 0.00511 -2.02978 D26 2.36620 -0.00037 0.00150 0.00035 0.00185 2.36805 D27 0.12526 0.00064 -0.00064 0.00907 0.00842 0.13368 D28 2.93039 -0.00002 -0.00310 -0.01359 -0.01669 2.91370 D29 0.84108 -0.00024 -0.00289 -0.01391 -0.01680 0.82428 D30 -1.26478 -0.00003 -0.00415 -0.01418 -0.01833 -1.28310 D31 -2.24901 -0.00067 0.03781 -0.00303 0.03529 -2.21372 D32 -0.29635 -0.00047 0.04043 0.00019 0.04015 -0.25620 D33 1.89859 -0.00150 0.03633 -0.01167 0.02461 1.92320 D34 -2.72227 -0.00014 0.07711 0.06862 0.14530 -2.57696 D35 1.59402 -0.00033 0.07987 0.07274 0.15303 1.74705 D36 -0.58195 0.00025 0.08535 0.08848 0.17383 -0.40812 D37 -2.45374 0.00121 0.02659 0.06950 0.09622 -2.35752 D38 -0.22388 -0.00003 0.02437 0.06034 0.08495 -0.13893 D39 1.80818 0.00059 0.02698 0.06933 0.09627 1.90445 D40 2.63185 0.00005 -0.03116 -0.05353 -0.08479 2.54705 D41 0.51084 -0.00009 -0.02945 -0.05587 -0.08592 0.42493 D42 -1.54015 -0.00005 -0.03193 -0.05450 -0.08646 -1.62661 D43 1.20138 0.00004 -0.01182 -0.04182 -0.05403 1.14735 D44 -0.93259 -0.00004 -0.01068 -0.04041 -0.05074 -0.98333 D45 -3.00997 -0.00004 -0.01296 -0.04285 -0.05578 -3.06574 D46 -1.80655 0.00004 -0.00836 -0.03103 -0.03979 -1.84634 D47 2.34266 -0.00004 -0.00723 -0.02963 -0.03650 2.30616 D48 0.26528 -0.00003 -0.00950 -0.03207 -0.04153 0.22375 D49 0.09994 -0.00004 -0.00229 0.00363 0.00126 0.10121 D50 -3.05912 -0.00008 -0.00232 -0.00427 -0.00667 -3.06580 D51 3.10632 0.00004 -0.00565 -0.00675 -0.01239 3.09394 D52 -0.05274 0.00001 -0.00568 -0.01465 -0.02032 -0.07307 D53 3.05558 -0.00021 0.00126 -0.00131 -0.00014 3.05544 D54 -0.09533 -0.00011 0.00021 0.00061 0.00075 -0.09458 D55 0.04970 -0.00001 0.00487 0.01029 0.01516 0.06486 D56 -3.10121 0.00010 0.00383 0.01221 0.01605 -3.08516 D57 -3.12375 -0.00016 0.00221 -0.00228 -0.00011 -3.12386 D58 0.03522 -0.00010 0.00224 0.00560 0.00783 0.04305 D59 -0.00013 -0.00017 0.00827 0.00035 0.00860 0.00848 D60 -3.12434 -0.00012 0.00830 0.00823 0.01655 -3.10780 D61 3.13621 -0.00011 0.00563 0.00139 0.00703 -3.13994 D62 -0.00949 0.00014 0.00212 0.00768 0.00980 0.00031 D63 0.01275 -0.00010 -0.00050 -0.00126 -0.00177 0.01098 D64 -3.13295 0.00016 -0.00401 0.00502 0.00101 -3.13195 D65 1.22812 -0.00013 -0.01554 0.00178 -0.01337 1.21475 D66 -3.01297 0.00016 -0.00990 0.01564 0.00537 -3.00759 D67 -0.89841 0.00020 -0.01599 0.00635 -0.00966 -0.90807 D68 -2.96704 -0.00023 -0.01376 0.00151 -0.01186 -2.97890 D69 -0.92494 0.00006 -0.00812 0.01538 0.00688 -0.91806 D70 1.18962 0.00010 -0.01420 0.00608 -0.00815 1.18147 D71 -0.85571 -0.00017 -0.01528 0.00035 -0.01454 -0.87025 D72 1.18638 0.00012 -0.00964 0.01421 0.00421 1.19059 D73 -2.98225 0.00016 -0.01573 0.00492 -0.01083 -2.99307 D74 1.88552 -0.00058 -0.01316 -0.04553 -0.05868 1.82684 D75 -0.14953 -0.00011 -0.00915 -0.03886 -0.04796 -0.19748 D76 -2.27091 0.00007 -0.00921 -0.03396 -0.04311 -2.31401 D77 -2.25586 -0.00079 -0.01447 -0.04562 -0.06009 -2.31595 D78 1.99228 -0.00031 -0.01046 -0.03895 -0.04937 1.94291 D79 -0.12910 -0.00013 -0.01052 -0.03406 -0.04452 -0.17362 D80 -0.18721 -0.00066 -0.01344 -0.04783 -0.06118 -0.24839 D81 -2.22226 -0.00018 -0.00944 -0.04116 -0.05046 -2.27272 D82 1.93954 0.00000 -0.00949 -0.03627 -0.04561 1.89393 D83 -2.65511 0.00045 0.03258 0.04290 0.07577 -2.57933 D84 -0.57684 -0.00035 0.02271 0.02898 0.05191 -0.52493 D85 1.48144 -0.00040 0.02794 0.02727 0.05531 1.53675 D86 1.54018 0.00064 0.02978 0.03641 0.06633 1.60650 D87 -2.66474 -0.00016 0.01992 0.02249 0.04246 -2.62228 D88 -0.60646 -0.00021 0.02515 0.02078 0.04586 -0.56060 D89 -0.58012 0.00039 0.03601 0.04175 0.07768 -0.50244 D90 1.49814 -0.00042 0.02615 0.02784 0.05381 1.55195 D91 -2.72676 -0.00047 0.03138 0.02612 0.05721 -2.66955 D92 0.45879 -0.00074 -0.01908 -0.00224 -0.02131 0.43749 D93 -1.56707 -0.00193 -0.01325 -0.00533 -0.01856 -1.58563 D94 2.64805 -0.00131 -0.02362 -0.01359 -0.03694 2.61110 D95 2.45633 0.00110 -0.01408 0.00704 -0.00721 2.44912 D96 0.43047 -0.00009 -0.00825 0.00395 -0.00446 0.42600 D97 -1.63760 0.00053 -0.01862 -0.00431 -0.02285 -1.66045 D98 -1.71776 0.00070 -0.01563 0.00502 -0.01081 -1.72858 D99 2.53956 -0.00049 -0.00981 0.00193 -0.00806 2.53149 D100 0.47149 0.00012 -0.02018 -0.00633 -0.02645 0.44504 D101 3.13775 0.00016 -0.00701 -0.00573 -0.01273 3.12502 D102 -0.00809 0.00008 -0.00462 -0.00520 -0.00982 -0.01791 D103 0.00060 -0.00012 -0.00321 -0.01252 -0.01573 -0.01512 D104 3.13795 -0.00020 -0.00082 -0.01199 -0.01282 3.12513 D105 -0.02118 0.00008 -0.00002 0.00451 0.00447 -0.01672 D106 3.12478 0.00016 -0.00250 0.00397 0.00147 3.12626 D107 3.13040 -0.00004 0.00110 0.00247 0.00354 3.13394 D108 -0.00682 0.00005 -0.00138 0.00194 0.00054 -0.00627 Item Value Threshold Converged? Maximum Force 0.005537 0.002500 NO RMS Force 0.000907 0.001667 YES Maximum Displacement 0.576280 0.010000 NO RMS Displacement 0.146703 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.868174 0.000000 3 P 2.902480 5.490647 0.000000 4 O 1.602519 1.655497 3.995028 0.000000 5 O 1.650786 3.912120 1.617028 2.484571 0.000000 6 O 3.924075 1.587038 6.430938 2.460155 4.924610 7 O 1.584773 3.834256 3.177898 2.492281 2.565921 8 O 3.083051 1.602667 5.969816 2.559922 4.547831 9 O 3.844498 6.252364 1.593244 4.984680 2.540647 10 O 4.004217 6.190465 1.592644 4.640825 2.516035 11 O 8.994799 6.951411 10.880166 7.468907 9.592389 12 O 7.867095 5.573698 9.689568 6.265080 8.274887 13 O 6.585877 4.448366 8.978045 5.192221 7.599049 14 O 1.477097 3.158114 3.662868 2.605079 2.606836 15 O 3.650749 1.472299 5.888821 2.617269 4.283347 16 O 3.152482 5.976500 1.488569 4.464495 2.581181 17 O 8.594138 5.935019 11.215128 7.228145 9.690323 18 O 11.339846 9.205898 14.112927 10.332229 12.757534 19 N 8.727602 6.514366 11.233810 7.421973 9.862989 20 N 9.786978 7.395342 12.524868 8.605594 11.082614 21 C 5.269115 2.624542 7.679208 3.755329 6.132912 22 C 7.982500 5.841817 10.298210 6.577035 8.948716 23 C 6.206413 3.895562 8.439470 4.664674 6.996025 24 C 8.585517 6.269020 10.751556 7.058194 9.355600 25 C 7.594658 5.121668 9.748011 6.019578 8.279779 26 C 8.915487 6.452853 11.560711 7.617792 10.100981 27 C 10.459769 8.296570 13.180719 9.374139 11.819169 28 C 9.366482 7.415470 11.848682 8.184882 10.572503 29 C 10.189424 8.240669 12.776935 9.102866 11.500188 30 H 2.136455 4.732472 2.693263 3.321641 2.625623 31 H 2.911043 2.149736 5.694081 2.846875 4.349918 32 H 4.432300 6.662666 2.146645 5.044759 3.150269 33 H 3.957199 6.446989 2.151139 5.282180 2.987887 34 H 8.729047 6.709413 10.469664 7.171933 9.183228 35 H 8.533508 6.127855 10.348496 6.937094 8.904555 36 H 10.120398 7.627901 12.909498 8.962454 11.426406 37 H 5.422887 2.792766 7.614710 3.886662 6.044616 38 H 5.764997 2.984586 8.361625 4.383446 6.792892 39 H 8.273788 6.421058 10.434799 6.923791 9.191598 40 H 5.964819 4.032899 7.918778 4.417960 6.566682 41 H 9.509463 7.061180 11.751814 7.985396 10.319985 42 H 7.887781 5.204688 10.178166 6.345025 8.644205 43 H 9.339742 7.617495 11.665020 8.181558 10.477358 44 H 10.817640 9.051958 13.355345 9.813188 12.151575 6 7 8 9 10 6 O 0.000000 7 O 4.419507 0.000000 8 O 2.483958 3.781723 0.000000 9 O 7.418558 4.484611 6.704538 0.000000 10 O 6.899767 4.176879 6.966609 2.455963 0.000000 11 O 5.435956 9.048449 7.774946 12.054266 10.723002 12 O 4.380012 8.353668 6.722284 10.617992 9.540160 13 O 2.902788 6.622219 4.839721 10.137169 9.258883 14 O 4.520464 2.637141 2.860039 4.104090 5.013294 15 O 2.622702 4.939015 2.638578 6.334736 6.507640 16 O 6.812172 2.752197 6.131106 2.627665 2.627763 17 O 4.786435 8.947904 6.087766 12.140593 11.634150 18 O 8.151556 11.244623 8.651430 15.166705 14.764637 19 N 5.083490 8.673942 6.582652 12.393029 11.571555 20 N 6.267881 9.882771 7.121985 13.535852 13.074538 21 C 1.446426 5.857584 3.518323 8.578597 8.025507 22 C 4.295212 7.950202 6.222631 11.487980 10.484741 23 C 2.402266 6.504968 4.723671 9.499875 8.598524 24 C 4.777561 8.749607 6.941738 11.855985 10.787495 25 C 3.778851 7.997709 5.993149 10.727796 9.808592 26 C 5.203110 9.063504 6.431362 12.589497 12.002643 27 C 7.138518 10.362728 7.880024 14.272227 13.754976 28 C 6.001876 9.101087 7.299689 13.088404 12.217797 29 C 6.944286 9.912374 7.910333 13.983073 13.257761 30 H 5.387205 0.989172 4.664080 4.012325 3.782420 31 H 3.359010 3.792276 0.975547 6.246355 6.843001 32 H 7.211912 4.259299 7.386178 3.215313 0.970238 33 H 7.707151 4.577465 6.679913 0.971568 3.318196 34 H 5.279747 8.891514 7.707332 11.587837 10.224461 35 H 5.060628 9.132231 7.279439 11.181593 10.196759 36 H 6.644472 10.339077 7.306273 13.829176 13.515708 37 H 2.086304 6.227618 3.992579 8.381812 7.857605 38 H 2.084403 6.379604 3.454417 9.190630 8.853271 39 H 4.843316 8.052744 6.803461 11.720627 10.537050 40 H 2.582244 6.169731 5.050716 9.051712 7.912186 41 H 5.629760 9.722243 7.650963 12.813068 11.820662 42 H 4.039127 8.426967 5.964904 11.051704 10.348398 43 H 6.146548 8.930808 7.579892 12.985244 11.945438 44 H 7.768159 10.407168 8.641227 14.609588 13.845038 11 12 13 14 15 11 O 0.000000 12 O 2.596787 0.000000 13 O 3.229575 3.544003 0.000000 14 O 9.881795 8.631491 7.243622 0.000000 15 O 7.434846 5.600878 5.291737 3.676464 0.000000 16 O 11.273709 10.369816 9.177200 3.841509 6.651145 17 O 4.324384 4.286374 2.984640 8.852062 6.269406 18 O 7.482824 8.539587 6.061983 11.427358 9.920702 19 N 3.588812 4.785277 2.346733 9.228766 7.270703 20 N 5.628734 6.338251 4.163349 9.959216 7.979974 21 C 4.562598 3.240894 2.403884 5.762620 3.032916 22 C 2.400575 3.611444 1.420251 8.663087 6.588173 23 C 3.101749 2.409981 1.422325 6.916154 4.455630 24 C 1.410259 2.459025 2.401359 9.295516 6.718709 25 C 2.416129 1.431312 2.369077 8.242853 5.356265 26 C 4.383750 4.979674 2.948534 9.220175 7.014476 27 C 6.299439 7.405231 4.893732 10.658523 9.041181 28 C 4.433031 6.017144 3.311276 9.882921 8.327231 29 C 5.691155 7.184675 4.452661 10.563857 9.142004 30 H 9.922551 9.233448 7.577792 3.015397 5.727760 31 H 8.716105 7.544655 5.812473 2.237347 2.831670 32 H 10.764166 9.793007 9.376511 5.551387 7.136955 33 H 12.573967 11.159742 10.461855 3.904216 6.555547 34 H 0.979239 1.907365 3.557051 9.651331 7.060142 35 H 3.176661 0.969643 4.295292 9.209556 5.954587 36 H 6.316897 6.730128 4.839239 10.165997 8.069665 37 H 4.877458 2.981731 3.341116 5.903572 2.681693 38 H 4.989532 3.820106 2.581516 6.019002 3.307293 39 H 2.357948 4.154033 2.072230 9.079568 7.287893 40 H 3.060632 2.433415 2.082459 6.877718 4.647598 41 H 2.075662 3.066951 3.229901 10.127888 7.410828 42 H 3.298724 2.097653 2.879714 8.356068 5.257816 43 H 4.258818 6.128939 3.442776 9.992018 8.622726 44 H 6.451573 8.124919 5.312118 11.208895 10.034712 16 17 18 19 20 16 O 0.000000 17 O 11.526353 0.000000 18 O 13.995707 4.567265 0.000000 19 N 11.327066 2.307087 4.058679 0.000000 20 N 12.597694 2.283528 2.285248 2.333438 0.000000 21 C 8.177917 3.679833 7.598820 4.386114 5.505182 22 C 10.486353 2.783069 5.519531 1.463996 3.683335 23 C 8.860251 3.366415 7.201983 3.470805 5.112303 24 C 11.132184 2.917351 6.409874 2.561341 4.391333 25 C 10.274542 2.937402 7.158469 3.463411 4.951214 26 C 11.728212 1.222795 3.588924 1.400358 1.377894 27 C 13.109733 3.617013 1.218930 2.843034 1.412877 28 C 11.782046 3.548644 3.575172 1.383348 2.675334 29 C 12.636959 4.068721 2.394506 2.407538 2.384756 30 H 1.898325 9.936362 12.156031 9.623264 10.845335 31 H 5.854248 6.934865 9.399269 7.525182 7.940171 32 H 2.661263 11.905457 14.882003 11.655812 13.257837 33 H 2.733922 12.373820 15.219308 12.657780 13.672623 34 H 10.975864 4.728346 8.277802 4.344855 6.307403 35 H 11.102169 4.439193 8.802928 5.271165 6.572327 36 H 13.030571 2.471994 2.479081 3.240103 1.013876 37 H 8.301344 4.272781 8.473734 5.245713 6.303279 38 H 8.795875 2.999929 6.850047 4.089313 4.767294 39 H 10.538319 3.833666 5.926235 2.054132 4.386969 40 H 8.366508 4.421473 8.093537 4.215001 6.079125 41 H 12.143776 2.677872 6.003621 2.627367 4.019382 42 H 10.735926 2.338310 6.841262 3.599094 4.565000 43 H 11.546423 4.382213 4.508318 2.079954 3.756171 44 H 13.113099 5.149873 2.702535 3.388530 3.375075 21 22 23 24 25 21 C 0.000000 22 C 3.588116 0.000000 23 C 1.513104 2.338783 0.000000 24 C 3.730787 1.549620 2.410431 0.000000 25 C 2.529629 2.434588 1.535904 1.549868 0.000000 26 C 4.324392 2.463666 3.790822 3.085410 3.584249 27 C 6.558896 4.303564 6.052912 5.238739 6.026951 28 C 5.535164 2.467293 4.608852 3.699891 4.759305 29 C 6.499727 3.728672 5.754189 4.869121 5.867974 30 H 6.817996 8.886848 7.450544 9.682549 8.936499 31 H 4.371216 7.193492 5.645007 7.883082 6.877960 32 H 8.371046 10.552672 8.805344 10.914734 10.048599 33 H 8.906715 11.842727 9.903668 12.290581 11.167663 34 H 4.380343 3.061897 3.021073 1.918985 2.264422 35 H 3.804956 4.260947 3.194214 2.948079 1.969805 36 H 5.814725 4.482142 5.624296 5.007373 5.372525 37 H 1.093924 4.369871 2.144405 4.160709 2.711553 38 H 1.094524 3.652630 2.144188 3.904848 2.835920 39 H 4.358197 1.094631 3.003965 2.148895 3.227037 40 H 2.145710 2.885454 1.100402 2.875322 2.153653 41 H 4.468060 2.202710 3.329010 1.095821 2.214570 42 H 2.629664 2.969860 2.191962 2.178945 1.089435 43 H 5.819396 2.582090 4.739783 3.854055 5.009143 44 H 7.438137 4.591748 6.662453 5.773402 6.844080 26 27 28 29 30 26 C 0.000000 27 C 2.516155 0.000000 28 C 2.419429 2.428283 0.000000 29 C 2.846076 1.453508 1.349245 0.000000 30 H 10.039865 11.289708 10.007454 10.809272 0.000000 31 H 7.312708 8.693147 8.227099 8.781771 4.547532 32 H 12.190270 13.859454 12.215152 13.268300 3.781640 33 H 12.800712 14.380503 13.318653 14.140769 4.053816 34 H 4.997489 7.094324 5.297135 6.561724 9.745104 35 H 5.268766 7.722346 6.554150 7.641804 10.013597 36 H 2.028307 2.070063 3.689169 3.304193 11.306503 37 H 5.097121 7.447952 6.470127 7.451651 7.140315 38 H 3.719717 5.894602 5.257700 6.046709 7.356205 39 H 3.335958 4.717689 2.474311 3.823306 8.941345 40 H 4.756823 6.915566 5.206806 6.443820 7.060159 41 H 2.855924 4.908748 3.743927 4.723252 10.670549 42 H 3.285304 5.799003 4.975842 5.907247 9.386484 43 H 3.358470 3.431200 1.083805 2.132715 9.794938 44 H 3.927285 2.185696 2.125260 1.081312 11.262094 31 32 33 34 35 31 H 0.000000 32 H 7.331270 0.000000 33 H 6.109527 3.980247 0.000000 34 H 8.612041 10.303507 12.154799 0.000000 35 H 8.059700 10.505321 11.720874 2.515785 0.000000 36 H 8.056633 13.760868 13.931256 6.918572 6.848243 37 H 4.706403 8.287762 8.767903 4.490564 3.384858 38 H 4.286553 9.228770 9.425750 4.948854 4.225908 39 H 7.778416 10.505218 12.105730 3.134672 4.885754 40 H 5.940010 8.055632 9.537074 2.796029 3.362014 41 H 8.576464 11.974926 13.225371 2.621895 3.246116 42 H 6.801464 10.665130 11.434609 3.211143 2.186620 43 H 8.521647 11.862390 13.255692 5.146241 6.765131 44 H 9.493029 13.796266 14.748199 7.358262 8.617736 36 37 38 39 40 36 H 0.000000 37 H 6.521682 0.000000 38 H 4.950535 1.792653 0.000000 39 H 5.283264 5.138928 4.573281 0.000000 40 H 6.657041 2.523715 3.049159 3.203132 0.000000 41 H 4.543933 4.843970 4.431096 2.830020 3.920280 42 H 4.795837 2.720365 2.554579 3.938153 3.040746 43 H 4.769534 6.754856 5.731432 2.115801 5.120928 44 H 4.216735 8.419467 7.024833 4.487820 7.269011 41 42 43 44 41 H 0.000000 42 H 2.386252 0.000000 43 H 4.083189 5.436833 0.000000 44 H 5.652973 6.948137 2.490786 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.827670 -0.924123 0.034899 2 15 0 1.333356 -0.299552 1.305618 3 15 0 6.406984 0.155617 -0.743362 4 8 0 2.527825 -0.001305 0.198838 5 8 0 4.995294 0.242804 0.040417 6 8 0 0.088193 0.189779 0.451911 7 8 0 3.734329 -1.400901 -1.473568 8 8 0 1.171058 -1.893410 1.262945 9 8 0 7.506373 0.128022 0.409465 10 8 0 6.601830 1.631691 -1.308829 11 8 0 -3.988718 3.311729 -1.331860 12 8 0 -2.477186 3.728336 0.738167 13 8 0 -2.564836 0.485309 -0.688385 14 8 0 4.025666 -1.936491 1.092124 15 8 0 1.570124 0.339669 2.610609 16 8 0 6.438071 -0.956554 -1.732273 17 8 0 -4.588007 0.069441 1.466125 18 8 0 -7.260081 -3.299435 -0.073549 19 7 0 -4.822651 -0.141014 -0.819329 20 7 0 -5.917470 -1.594124 0.641759 21 6 0 -1.012249 0.861176 1.107960 22 6 0 -3.856743 0.928253 -1.078118 23 6 0 -1.887672 1.495426 0.049260 24 6 0 -4.125508 2.283504 -0.376417 25 6 0 -2.977355 2.389585 0.659238 26 6 0 -5.066102 -0.519153 0.506848 27 6 0 -6.523223 -2.374316 -0.368480 28 6 0 -5.342885 -0.874936 -1.870219 29 6 0 -6.160904 -1.935266 -1.705883 30 1 0 4.641059 -1.559630 -1.835654 31 1 0 1.914652 -2.326852 1.722171 32 1 0 6.603004 1.642716 -2.279004 33 1 0 7.730898 -0.780571 0.670216 34 1 0 -3.350781 3.945054 -0.943471 35 1 0 -2.864175 4.159968 1.515431 36 1 0 -6.127486 -1.860210 1.597288 37 1 0 -0.624656 1.635366 1.776594 38 1 0 -1.596247 0.132050 1.678315 39 1 0 -3.887770 1.105498 -2.157858 40 1 0 -1.265506 2.111151 -0.617582 41 1 0 -5.116233 2.305937 0.091328 42 1 0 -3.313200 2.022942 1.628593 43 1 0 -5.045819 -0.523710 -2.851557 44 1 0 -6.560688 -2.477959 -2.551396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2771578 0.0476285 0.0449705 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3618.3037872112 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.16553611 A.U. after 13 cycles Convg = 0.7459D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007526178 RMS 0.001157381 Step number 23 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.85D-01 RLast= 5.97D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00236 0.00252 0.00269 0.00517 0.00879 Eigenvalues --- 0.01275 0.01890 0.02125 0.02365 0.02541 Eigenvalues --- 0.02568 0.02600 0.02670 0.02691 0.02777 Eigenvalues --- 0.02801 0.02844 0.03317 0.03674 0.04212 Eigenvalues --- 0.04491 0.04678 0.05234 0.05281 0.05324 Eigenvalues --- 0.05373 0.05403 0.05471 0.05489 0.05509 Eigenvalues --- 0.05700 0.05848 0.05894 0.06062 0.06444 Eigenvalues --- 0.06897 0.07611 0.08068 0.08836 0.10776 Eigenvalues --- 0.11569 0.13430 0.13698 0.13823 0.14362 Eigenvalues --- 0.14503 0.14857 0.14978 0.15422 0.15644 Eigenvalues --- 0.15883 0.15993 0.16002 0.16004 0.16019 Eigenvalues --- 0.16075 0.16188 0.16284 0.16452 0.16949 Eigenvalues --- 0.17585 0.17611 0.19271 0.20146 0.20962 Eigenvalues --- 0.21359 0.21745 0.21821 0.21924 0.22075 Eigenvalues --- 0.22150 0.22435 0.23105 0.23545 0.23883 Eigenvalues --- 0.24541 0.24667 0.25027 0.25275 0.26542 Eigenvalues --- 0.27949 0.27988 0.31260 0.33676 0.33869 Eigenvalues --- 0.34035 0.34309 0.34324 0.34775 0.36505 Eigenvalues --- 0.37837 0.38834 0.41382 0.42886 0.43836 Eigenvalues --- 0.48115 0.48505 0.48881 0.50450 0.50909 Eigenvalues --- 0.51309 0.51743 0.53596 0.55094 0.57601 Eigenvalues --- 0.60891 0.61047 0.62170 0.65350 0.76956 Eigenvalues --- 0.77158 0.77545 0.79066 0.91700 0.92297 Eigenvalues --- 0.93438 0.94450 0.94670 0.95687 0.97577 Eigenvalues --- 0.98256 0.99020 0.99986 1.00070 1.00403 Eigenvalues --- 1.032371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.455 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.90457 0.43081 -0.53177 0.19639 Cosine: 0.966 > 0.710 Length: 0.934 GDIIS step was calculated using 4 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.09588439 RMS(Int)= 0.00225072 Iteration 2 RMS(Cart)= 0.00508945 RMS(Int)= 0.00014309 Iteration 3 RMS(Cart)= 0.00000800 RMS(Int)= 0.00014302 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014302 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02832 0.00097 0.00008 -0.00070 -0.00062 3.02770 R2 3.11953 -0.00251 -0.00110 -0.00249 -0.00360 3.11594 R3 2.99479 0.00385 -0.00056 -0.00288 -0.00344 2.99134 R4 2.79131 0.00151 0.00009 0.00386 0.00395 2.79526 R5 3.12844 0.00418 -0.00027 0.00892 0.00865 3.13709 R6 2.99907 0.00227 -0.00001 -0.00227 -0.00227 2.99679 R7 3.02860 0.00065 -0.00061 -0.00353 -0.00414 3.02446 R8 2.78224 0.00126 -0.00002 0.00038 0.00036 2.78260 R9 3.05574 0.00087 -0.00058 0.00257 0.00199 3.05773 R10 3.01080 0.00236 -0.00015 -0.00299 -0.00314 3.00766 R11 3.00966 0.00152 -0.00020 -0.00582 -0.00601 3.00365 R12 2.81299 0.00037 -0.00033 0.00054 0.00022 2.81321 R13 2.73335 0.00128 -0.00033 -0.00043 -0.00076 2.73259 R14 1.86926 0.00092 -0.00053 0.00278 0.00225 1.87152 R15 1.84352 0.00270 0.00018 0.00497 0.00514 1.84866 R16 1.83600 0.00096 0.00021 0.00134 0.00154 1.83754 R17 1.83348 0.00110 0.00023 0.00060 0.00083 1.83431 R18 2.66500 0.00289 -0.00124 -0.00164 -0.00288 2.66212 R19 1.85049 -0.00164 0.00040 -0.00111 -0.00070 1.84979 R20 2.70479 -0.00125 -0.00009 0.00154 0.00145 2.70623 R21 1.83236 -0.00065 0.00031 -0.00186 -0.00155 1.83081 R22 2.68389 -0.00147 -0.00048 -0.00626 -0.00684 2.67704 R23 2.68781 0.00158 -0.00050 0.00195 0.00135 2.68915 R24 2.31075 0.00037 -0.00018 0.00058 0.00040 2.31115 R25 2.30344 0.00004 0.00004 -0.00050 -0.00045 2.30299 R26 2.76655 0.00232 -0.00047 0.00916 0.00869 2.77524 R27 2.64629 0.00070 0.00021 -0.00042 -0.00021 2.64609 R28 2.61415 -0.00007 0.00032 0.00003 0.00035 2.61450 R29 2.60384 0.00102 0.00028 0.00101 0.00129 2.60513 R30 2.66995 0.00080 0.00004 0.00077 0.00081 2.67076 R31 1.91595 0.00031 0.00024 0.00092 0.00116 1.91711 R32 2.85935 0.00021 0.00000 0.00386 0.00386 2.86321 R33 2.06722 -0.00002 0.00020 0.00064 0.00083 2.06805 R34 2.06835 -0.00022 -0.00012 -0.00067 -0.00079 2.06756 R35 2.92836 0.00056 0.00032 0.00097 0.00132 2.92968 R36 2.06855 -0.00012 0.00021 -0.00144 -0.00123 2.06732 R37 2.90244 0.00101 0.00034 0.00418 0.00453 2.90697 R38 2.07946 -0.00048 0.00017 -0.00213 -0.00195 2.07751 R39 2.92883 0.00302 -0.00216 0.00616 0.00415 2.93298 R40 2.07080 0.00020 0.00026 0.00375 0.00401 2.07482 R41 2.05873 0.00043 -0.00001 -0.00089 -0.00090 2.05783 R42 2.74673 0.00089 0.00035 0.00234 0.00270 2.74943 R43 2.54970 0.00019 -0.00005 -0.00023 -0.00028 2.54942 R44 2.04809 0.00051 0.00026 0.00112 0.00138 2.04948 R45 2.04338 0.00021 0.00027 0.00088 0.00115 2.04453 A1 1.73788 0.00298 0.00222 0.01527 0.01752 1.75540 A2 1.79553 0.00043 0.00201 0.00278 0.00482 1.80035 A3 2.01549 -0.00097 0.00156 -0.00760 -0.00604 2.00945 A4 1.83124 -0.00404 -0.00557 -0.00446 -0.01009 1.82115 A5 1.96848 0.00082 0.00023 -0.00172 -0.00153 1.96695 A6 2.07485 0.00086 -0.00042 -0.00121 -0.00167 2.07318 A7 1.72229 -0.00047 0.00123 -0.00026 0.00098 1.72327 A8 1.80743 -0.00057 -0.00017 -0.00189 -0.00206 1.80536 A9 1.98049 0.00029 -0.00117 -0.00597 -0.00713 1.97336 A10 1.78530 0.00093 -0.00029 0.00475 0.00445 1.78974 A11 2.05907 -0.00016 -0.00003 0.00024 0.00020 2.05927 A12 2.06197 -0.00010 0.00055 0.00297 0.00349 2.06547 A13 1.82619 0.00161 -0.00008 0.00620 0.00613 1.83231 A14 1.80177 0.00029 -0.00013 0.00117 0.00103 1.80281 A15 1.96116 -0.00346 -0.00313 -0.01133 -0.01445 1.94670 A16 1.76047 -0.00074 0.00067 -0.00383 -0.00316 1.75731 A17 2.04131 0.00137 0.00223 0.00248 0.00472 2.04603 A18 2.04208 0.00117 0.00047 0.00613 0.00659 2.04867 A19 2.15303 0.00092 0.00355 -0.00899 -0.00544 2.14759 A20 2.18678 -0.00753 -0.00303 -0.00628 -0.00931 2.17747 A21 2.08984 -0.00009 0.00253 -0.00085 0.00168 2.09151 A22 1.92060 0.00134 -0.00150 0.00999 0.00848 1.92908 A23 1.93065 -0.00034 0.00009 -0.00436 -0.00427 1.92639 A24 1.94965 0.00082 -0.00023 0.00715 0.00692 1.95657 A25 1.94519 -0.00072 0.00076 0.00093 0.00169 1.94688 A26 1.84007 0.00114 0.00280 0.00337 0.00617 1.84624 A27 1.89768 0.00005 -0.00010 0.00539 0.00530 1.90298 A28 1.93253 0.00067 -0.00088 0.01119 0.00888 1.94141 A29 2.07069 0.00207 -0.00120 -0.00142 -0.00262 2.06807 A30 2.09593 -0.00184 0.00107 0.00109 0.00215 2.09808 A31 2.10690 -0.00021 0.00014 -0.00046 -0.00031 2.10659 A32 2.24683 -0.00006 0.00032 -0.00094 -0.00062 2.24621 A33 2.00977 -0.00001 -0.00027 0.00084 0.00058 2.01035 A34 2.02655 0.00007 -0.00006 0.00012 0.00006 2.02662 A35 1.89377 -0.00016 -0.00019 0.00410 0.00391 1.89768 A36 1.91365 -0.00044 0.00174 -0.00759 -0.00585 1.90780 A37 1.91036 0.00004 0.00026 -0.00029 -0.00003 1.91033 A38 1.91347 0.00052 -0.00045 0.00178 0.00132 1.91479 A39 1.91255 0.00017 -0.00107 0.00038 -0.00069 1.91186 A40 1.91983 -0.00013 -0.00027 0.00164 0.00136 1.92119 A41 1.90060 -0.00049 0.00062 0.00775 0.00864 1.90924 A42 1.88206 0.00068 -0.00042 0.00249 0.00146 1.88353 A43 1.92512 0.00008 0.00045 -0.00538 -0.00479 1.92034 A44 2.03118 0.00051 -0.00091 -0.00763 -0.00830 2.02288 A45 1.84827 -0.00033 -0.00025 -0.00238 -0.00273 1.84554 A46 1.87563 -0.00047 0.00059 0.00469 0.00537 1.88100 A47 1.91839 -0.00026 -0.00060 0.00268 0.00228 1.92067 A48 1.85630 -0.00027 0.00031 0.01019 0.00992 1.86622 A49 1.93081 -0.00014 0.00046 -0.00830 -0.00768 1.92312 A50 1.95695 0.00083 0.00005 -0.00336 -0.00299 1.95396 A51 1.90862 0.00001 -0.00027 0.00290 0.00251 1.91114 A52 1.89236 -0.00018 0.00006 -0.00434 -0.00424 1.88813 A53 1.89025 -0.00059 0.00020 0.00138 0.00161 1.89186 A54 1.90811 0.00249 -0.00357 0.01480 0.01134 1.91946 A55 1.94116 -0.00145 0.00174 -0.00388 -0.00226 1.93890 A56 1.80694 -0.00050 0.00102 -0.00146 -0.00086 1.80608 A57 1.94765 -0.00001 0.00072 -0.00680 -0.00591 1.94173 A58 1.96398 0.00017 -0.00025 -0.00329 -0.00342 1.96057 A59 1.89494 -0.00054 0.00181 0.00743 0.00940 1.90434 A60 1.93879 0.00179 -0.00399 0.00674 0.00281 1.94160 A61 1.95351 -0.00065 0.00228 -0.01018 -0.00817 1.94534 A62 1.79297 -0.00029 -0.00033 0.00162 0.00079 1.79377 A63 1.95644 -0.00030 0.00177 -0.00296 -0.00114 1.95530 A64 1.92108 0.00008 -0.00154 -0.00132 -0.00271 1.91837 A65 2.14717 0.00037 -0.00004 -0.00094 -0.00095 2.14622 A66 2.14159 -0.00043 0.00041 -0.00047 -0.00003 2.14156 A67 1.99413 0.00007 -0.00039 0.00120 0.00084 1.99498 A68 2.10049 0.00031 0.00010 0.00065 0.00073 2.10122 A69 2.21752 0.00001 0.00000 0.00004 0.00003 2.21755 A70 1.96518 -0.00031 -0.00010 -0.00068 -0.00078 1.96440 A71 2.15605 0.00045 0.00002 -0.00006 -0.00003 2.15602 A72 1.99637 0.00003 -0.00013 -0.00070 -0.00083 1.99553 A73 2.13074 -0.00048 0.00010 0.00078 0.00087 2.13161 A74 2.09506 0.00009 -0.00007 0.00050 0.00044 2.09551 A75 2.06657 -0.00003 -0.00021 -0.00112 -0.00133 2.06524 A76 2.12155 -0.00005 0.00027 0.00061 0.00089 2.12244 D1 -2.29230 -0.00073 -0.00441 0.05284 0.04849 -2.24381 D2 2.10864 0.00255 0.00037 0.05236 0.05268 2.16132 D3 -0.17998 0.00176 -0.00189 0.05712 0.05522 -0.12476 D4 -2.60731 0.00019 0.02309 -0.02379 -0.00065 -2.60796 D5 -0.75394 0.00060 0.02456 -0.01698 0.00753 -0.74641 D6 1.52984 -0.00087 0.01976 -0.02329 -0.00352 1.52632 D7 2.62654 0.00064 0.00024 -0.00383 -0.00362 2.62292 D8 0.81598 -0.00151 -0.00119 -0.01986 -0.02100 0.79498 D9 -1.40424 0.00034 0.00386 -0.01259 -0.00876 -1.41300 D10 -2.52985 -0.00029 0.01081 -0.01970 -0.00889 -2.53874 D11 -0.69778 0.00043 0.01082 -0.01520 -0.00439 -0.70217 D12 1.55933 0.00006 0.01061 -0.01683 -0.00621 1.55312 D13 -2.51180 -0.00035 -0.01121 -0.04471 -0.05592 -2.56772 D14 1.92099 0.00017 -0.01130 -0.04371 -0.05501 1.86598 D15 -0.37371 -0.00042 -0.01177 -0.05221 -0.06398 -0.43770 D16 1.30641 -0.00127 -0.01099 -0.12278 -0.13378 1.17264 D17 3.09023 -0.00165 -0.00981 -0.12218 -0.13200 2.95823 D18 -0.90000 -0.00111 -0.00970 -0.11530 -0.12498 -1.02498 D19 -2.00508 -0.00003 0.00368 0.01752 0.02122 -1.98386 D20 2.44266 0.00017 0.00302 0.01933 0.02235 2.46501 D21 0.22695 0.00061 0.00442 0.01777 0.02217 0.24912 D22 1.60268 -0.00180 -0.01058 -0.07735 -0.08793 1.51475 D23 -2.81439 -0.00128 -0.01053 -0.07564 -0.08616 -2.90055 D24 -0.57953 0.00052 -0.00793 -0.06917 -0.07711 -0.65663 D25 -2.02978 0.00184 -0.00663 0.00064 -0.00598 -2.03575 D26 2.36805 0.00028 -0.00672 -0.00509 -0.01180 2.35624 D27 0.13368 -0.00164 -0.01045 -0.00918 -0.01965 0.11403 D28 2.91370 -0.00013 0.00277 -0.02190 -0.01912 2.89458 D29 0.82428 -0.00040 0.00243 -0.02205 -0.01962 0.80466 D30 -1.28310 0.00001 0.00152 -0.01916 -0.01764 -1.30074 D31 -2.21372 -0.00212 -0.00638 -0.10506 -0.11120 -2.32492 D32 -0.25620 -0.00176 -0.00681 -0.09866 -0.10564 -0.36184 D33 1.92320 -0.00077 -0.00840 -0.09497 -0.10344 1.81976 D34 -2.57696 -0.00023 0.02249 0.08900 0.11132 -2.46564 D35 1.74705 -0.00050 0.02399 0.07945 0.10361 1.85067 D36 -0.40812 -0.00145 0.02739 0.08362 0.11099 -0.29712 D37 -2.35752 0.00004 -0.00368 0.09199 0.08832 -2.26920 D38 -0.13893 0.00081 -0.00469 0.08929 0.08469 -0.05424 D39 1.90445 0.00068 -0.00398 0.09340 0.08934 1.99379 D40 2.54705 -0.00002 0.00287 -0.07973 -0.07693 2.47012 D41 0.42493 -0.00071 0.00296 -0.08337 -0.08070 0.34422 D42 -1.62661 -0.00027 0.00246 -0.07971 -0.07728 -1.70389 D43 1.14735 0.00062 -0.00748 -0.01797 -0.02569 1.12167 D44 -0.98333 -0.00025 -0.00676 -0.02202 -0.02856 -1.01189 D45 -3.06574 0.00029 -0.00677 -0.02163 -0.02840 -3.09414 D46 -1.84634 0.00042 -0.00773 -0.01191 -0.01987 -1.86621 D47 2.30616 -0.00045 -0.00702 -0.01596 -0.02274 2.28342 D48 0.22375 0.00009 -0.00703 -0.01556 -0.02258 0.20117 D49 0.10121 0.00004 -0.00352 0.00881 0.00526 0.10647 D50 -3.06580 0.00040 0.00033 -0.00031 0.00000 -3.06580 D51 3.09394 0.00010 -0.00320 0.00284 -0.00037 3.09357 D52 -0.07307 0.00046 0.00065 -0.00628 -0.00563 -0.07869 D53 3.05544 0.00008 0.00053 -0.00246 -0.00196 3.05349 D54 -0.09458 0.00012 0.00054 -0.00083 -0.00030 -0.09488 D55 0.06486 -0.00031 0.00036 0.00381 0.00418 0.06904 D56 -3.08516 -0.00028 0.00037 0.00545 0.00583 -3.07933 D57 -3.12386 0.00003 0.00369 -0.01026 -0.00659 -3.13044 D58 0.04305 -0.00034 -0.00015 -0.00117 -0.00133 0.04173 D59 0.00848 -0.00010 0.00325 -0.00611 -0.00287 0.00560 D60 -3.10780 -0.00048 -0.00059 0.00298 0.00239 -3.10541 D61 -3.13994 -0.00008 0.00302 -0.00143 0.00159 -3.13835 D62 0.00031 0.00006 -0.00119 0.01010 0.00890 0.00921 D63 0.01098 0.00006 0.00347 -0.00562 -0.00215 0.00883 D64 -3.13195 0.00019 -0.00074 0.00591 0.00515 -3.12679 D65 1.21475 0.00004 -0.00573 0.00737 0.00183 1.21658 D66 -3.00759 0.00006 -0.00572 0.01973 0.01384 -2.99375 D67 -0.90807 0.00038 -0.00576 0.01408 0.00829 -0.89977 D68 -2.97890 -0.00028 -0.00401 0.00167 -0.00215 -2.98104 D69 -0.91806 -0.00027 -0.00399 0.01403 0.00986 -0.90819 D70 1.18147 0.00005 -0.00404 0.00838 0.00432 1.18579 D71 -0.87025 -0.00002 -0.00532 0.00504 -0.00007 -0.87032 D72 1.19059 -0.00000 -0.00530 0.01741 0.01194 1.20253 D73 -2.99307 0.00032 -0.00534 0.01176 0.00639 -2.98668 D74 1.82684 0.00192 0.00101 -0.04078 -0.03984 1.78700 D75 -0.19748 -0.00042 0.00447 -0.05749 -0.05304 -0.25052 D76 -2.31401 -0.00032 0.00374 -0.04912 -0.04540 -2.35941 D77 -2.31595 0.00217 0.00083 -0.03393 -0.03313 -2.34908 D78 1.94291 -0.00017 0.00429 -0.05064 -0.04633 1.89659 D79 -0.17362 -0.00007 0.00357 -0.04227 -0.03868 -0.21230 D80 -0.24839 0.00171 0.00040 -0.03832 -0.03790 -0.28629 D81 -2.27272 -0.00063 0.00386 -0.05503 -0.05109 -2.32381 D82 1.89393 -0.00053 0.00313 -0.04665 -0.04345 1.85049 D83 -2.57933 -0.00091 0.00390 0.03212 0.03614 -2.54319 D84 -0.52493 0.00074 -0.00004 0.04382 0.04387 -0.48107 D85 1.53675 0.00052 -0.00118 0.04180 0.04060 1.57735 D86 1.60650 -0.00090 0.00441 0.02425 0.02869 1.63520 D87 -2.62228 0.00075 0.00047 0.03594 0.03642 -2.58586 D88 -0.56060 0.00053 -0.00068 0.03393 0.03315 -0.52745 D89 -0.50244 -0.00132 0.00465 0.02565 0.03026 -0.47218 D90 1.55195 0.00033 0.00071 0.03735 0.03799 1.58994 D91 -2.66955 0.00011 -0.00044 0.03533 0.03472 -2.63483 D92 0.43749 -0.00025 -0.00192 0.01291 0.01098 0.44847 D93 -1.58563 -0.00024 -0.00201 0.00048 -0.00161 -1.58724 D94 2.61110 0.00023 -0.00321 0.00365 0.00055 2.61165 D95 2.44912 -0.00010 -0.00269 0.02014 0.01734 2.46646 D96 0.42600 -0.00010 -0.00277 0.00771 0.00475 0.43075 D97 -1.66045 0.00038 -0.00398 0.01088 0.00690 -1.65355 D98 -1.72858 -0.00033 -0.00130 0.00932 0.00793 -1.72064 D99 2.53149 -0.00033 -0.00138 -0.00311 -0.00466 2.52684 D100 0.44504 0.00015 -0.00258 0.00006 -0.00250 0.44254 D101 3.12502 0.00027 -0.00244 0.00041 -0.00204 3.12298 D102 -0.01791 0.00013 -0.00330 0.00037 -0.00293 -0.02085 D103 -0.01512 0.00012 0.00212 -0.01206 -0.00993 -0.02506 D104 3.12513 -0.00002 0.00126 -0.01209 -0.01083 3.11430 D105 -0.01672 -0.00001 -0.00186 0.00615 0.00430 -0.01242 D106 3.12626 0.00014 -0.00097 0.00620 0.00523 3.13148 D107 3.13394 -0.00005 -0.00187 0.00440 0.00253 3.13646 D108 -0.00627 0.00010 -0.00098 0.00444 0.00346 -0.00282 Item Value Threshold Converged? Maximum Force 0.007526 0.002500 NO RMS Force 0.001157 0.001667 YES Maximum Displacement 0.440968 0.010000 NO RMS Displacement 0.096550 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.867716 0.000000 3 P 2.894698 5.486746 0.000000 4 O 1.602190 1.660076 4.007979 0.000000 5 O 1.648883 3.907979 1.618081 2.501136 0.000000 6 O 3.927743 1.585835 6.455542 2.463818 4.944520 7 O 1.582951 3.863218 3.147781 2.495386 2.553001 8 O 3.078696 1.600474 5.950645 2.559770 4.531542 9 O 3.832736 6.241554 1.591585 5.002950 2.546175 10 O 4.005405 6.204303 1.589462 4.672344 2.515413 11 O 9.053910 6.973544 11.019888 7.521588 9.702879 12 O 7.919935 5.586990 9.807647 6.317862 8.368728 13 O 6.587815 4.460871 9.012649 5.191344 7.626411 14 O 1.479187 3.140791 3.652581 2.601567 2.605590 15 O 3.640212 1.472489 5.853610 2.615231 4.248271 16 O 3.123431 5.950393 1.488685 4.440818 2.569631 17 O 8.409635 5.744963 11.065284 7.058230 9.530703 18 O 11.195790 9.067035 14.005122 10.210182 12.641587 19 N 8.689021 6.462202 11.248774 7.386817 9.861410 20 N 9.623369 7.233147 12.398739 8.461771 10.947547 21 C 5.280747 2.624414 7.726129 3.776614 6.173044 22 C 7.995882 5.840470 10.368019 6.588942 9.001102 23 C 6.224436 3.896910 8.502290 4.682113 7.045032 24 C 8.609385 6.268991 10.838672 7.081921 9.421450 25 C 7.614743 5.118318 9.821430 6.042661 8.335574 26 C 8.778722 6.311130 11.465769 7.493941 9.994671 27 C 10.344267 8.179315 13.107732 9.274645 11.734916 28 C 9.369831 7.398592 11.912318 8.187793 10.616063 29 C 10.152392 8.189156 12.795080 9.070735 11.500677 30 H 2.141505 4.757889 2.651249 3.327744 2.608964 31 H 2.803382 2.146790 5.562367 2.777447 4.234378 32 H 4.440862 6.687579 2.145210 5.078644 3.153264 33 H 3.898866 6.368364 2.154842 5.243476 2.956615 34 H 8.891408 6.816922 10.716161 7.325401 9.396735 35 H 8.507437 6.059460 10.386487 6.915675 8.915430 36 H 9.900251 7.416601 12.717663 8.770361 11.229573 37 H 5.447450 2.780732 7.683722 3.925084 6.102689 38 H 5.760895 2.992687 8.385895 4.395709 6.817150 39 H 8.341492 6.463053 10.573621 6.985758 9.307421 40 H 5.995868 4.029722 8.002461 4.440040 6.629275 41 H 9.521835 7.051682 11.827233 8.001377 10.374586 42 H 7.888460 5.189043 10.223038 6.354623 8.675632 43 H 9.410589 7.655894 11.806635 8.243895 10.593319 44 H 10.808638 9.022999 13.406849 9.805574 12.182448 6 7 8 9 10 6 O 0.000000 7 O 4.456926 0.000000 8 O 2.485748 3.831533 0.000000 9 O 7.436704 4.445740 6.656336 0.000000 10 O 6.959636 4.167529 6.969975 2.449026 0.000000 11 O 5.459930 9.142241 7.789337 12.195176 10.936051 12 O 4.399315 8.435991 6.722527 10.742756 9.715191 13 O 2.912006 6.655230 4.862269 10.167061 9.343684 14 O 4.497068 2.636032 2.811862 4.081767 5.006214 15 O 2.621972 4.948247 2.639577 6.300790 6.471492 16 O 6.801638 2.686975 6.100313 2.630119 2.630391 17 O 4.621149 8.823093 5.878023 11.963933 11.549942 18 O 8.051388 11.178417 8.480364 15.003038 14.740827 19 N 5.043910 8.691800 6.518209 12.383016 11.659988 20 N 6.140279 9.789385 6.928504 13.366719 13.025737 21 C 1.446024 5.898122 3.491702 8.621623 8.118073 22 C 4.298484 8.006737 6.216247 11.545674 10.622106 23 C 2.406996 6.557140 4.722393 9.559593 8.713121 24 C 4.783131 8.812461 6.930968 11.937815 10.942212 25 C 3.781785 8.052435 5.976583 10.799618 9.939477 26 C 5.084374 8.988419 6.267440 12.463514 11.979825 27 C 7.052512 10.320425 7.735701 14.151898 13.763509 28 C 5.997314 9.166940 7.272555 13.121028 12.360248 29 C 6.912108 9.944929 7.842698 13.960681 13.358077 30 H 5.424847 0.990365 4.709425 3.960326 3.755598 31 H 3.354454 3.718499 0.978270 6.097801 6.730970 32 H 7.283798 4.259643 7.410613 3.206352 0.970676 33 H 7.655877 4.511963 6.560172 0.972384 3.325138 34 H 5.390262 9.089002 7.805274 11.837171 10.538945 35 H 5.015063 9.147074 7.198264 11.219796 10.295442 36 H 6.479613 10.193192 7.055597 13.588237 13.400753 37 H 2.082100 6.279695 3.945144 8.449633 7.972733 38 H 2.083715 6.398993 3.414708 9.209650 8.924526 39 H 4.888328 8.162894 6.839222 11.847791 10.750728 40 H 2.586545 6.238940 5.060061 9.133485 8.047224 41 H 5.628685 9.776205 7.624052 12.880292 11.966768 42 H 4.032485 8.463772 5.927500 11.091564 10.448122 43 H 6.190544 9.062422 7.614365 13.099666 12.166861 44 H 7.756497 10.470544 8.598632 14.617668 13.981839 11 12 13 14 15 11 O 0.000000 12 O 2.619877 0.000000 13 O 3.207060 3.548525 0.000000 14 O 9.898871 8.649735 7.217603 0.000000 15 O 7.447684 5.598155 5.314175 3.672982 0.000000 16 O 11.362673 10.443270 9.166125 3.820806 6.606021 17 O 4.337937 4.220534 2.966584 8.610704 6.093871 18 O 7.499949 8.494895 6.076474 11.196255 9.788402 19 N 3.600329 4.771164 2.354806 9.131088 7.224180 20 N 5.646825 6.287544 4.166852 9.719839 7.829144 21 C 4.578237 3.267110 2.408076 5.738263 3.047469 22 C 2.401342 3.621147 1.416630 8.630137 6.589284 23 C 3.114870 2.420681 1.423039 6.900476 4.453943 24 C 1.408735 2.463856 2.400353 9.275220 6.716937 25 C 2.426396 1.432077 2.380348 8.224567 5.350327 26 C 4.399595 4.934413 2.944156 9.019876 6.885741 27 C 6.315932 7.367644 4.908119 10.463131 8.931001 28 C 4.444360 6.015463 3.330052 9.820548 8.310786 29 C 5.705079 7.169568 4.470918 10.452738 9.092954 30 H 10.028472 9.322338 7.614862 3.024202 5.729467 31 H 8.735838 7.566535 5.837118 2.101298 2.873462 32 H 10.994995 9.978899 9.474865 5.553559 7.109278 33 H 12.639614 11.207562 10.421891 3.823109 6.456701 34 H 0.978867 1.951276 3.602601 9.771065 7.143364 35 H 3.264730 0.968822 4.301175 9.142446 5.860050 36 H 6.336343 6.664918 4.838613 9.864821 7.869751 37 H 4.908473 3.015208 3.345748 5.888420 2.668976 38 H 4.986345 3.850779 2.585530 5.976921 3.362315 39 H 2.371449 4.195150 2.065217 9.097139 7.326624 40 H 3.098991 2.434748 2.076866 6.877962 4.620071 41 H 2.074407 3.067379 3.241142 10.091275 7.403256 42 H 3.304669 2.092306 2.909477 8.315908 5.248077 43 H 4.265760 6.147848 3.464470 9.999729 8.655244 44 H 6.466942 8.118712 5.333455 11.123137 10.005250 16 17 18 19 20 16 O 0.000000 17 O 11.342452 0.000000 18 O 13.857375 4.568779 0.000000 19 N 11.300999 2.306578 4.059668 0.000000 20 N 12.438157 2.284300 2.285903 2.334553 0.000000 21 C 8.182493 3.491176 7.464258 4.313517 5.350062 22 C 10.509929 2.781687 5.525129 1.468594 3.687526 23 C 8.879987 3.263259 7.156095 3.449063 5.046964 24 C 11.172069 2.930500 6.405591 2.559190 4.393684 25 C 10.303702 2.871734 7.109654 3.438138 4.897552 26 C 11.596597 1.223006 3.589841 1.400249 1.378576 27 C 13.003543 3.617964 1.218689 2.844218 1.413306 28 C 11.806181 3.548407 3.576181 1.383532 2.676526 29 C 12.619166 4.068736 2.395617 2.407549 2.385685 30 H 1.822841 9.813436 12.095610 9.650046 10.756114 31 H 5.705731 6.773897 9.252738 7.477283 7.782427 32 H 2.666685 11.849808 14.902336 11.773894 13.246367 33 H 2.763515 12.105917 14.957187 12.563541 13.407314 34 H 11.175263 4.728636 8.285800 4.370867 6.314568 35 H 11.102375 4.379140 8.760468 5.274330 6.525739 36 H 12.808760 2.473536 2.480409 3.241727 1.014490 37 H 8.329401 4.062981 8.312259 5.168893 6.125069 38 H 8.773913 2.783165 6.661011 3.973304 4.562871 39 H 10.627406 3.832889 5.929104 2.055552 4.389441 40 H 8.411041 4.333011 8.086061 4.231481 6.043499 41 H 12.172097 2.737698 5.992628 2.618535 4.032363 42 H 10.738948 2.256278 6.758179 3.554163 4.482438 43 H 11.647397 4.381790 4.510395 2.080151 3.758009 44 H 13.129969 5.150388 2.702877 3.389499 3.376050 21 22 23 24 25 21 C 0.000000 22 C 3.569566 0.000000 23 C 1.515145 2.343539 0.000000 24 C 3.724564 1.550319 2.414784 0.000000 25 C 2.530763 2.436036 1.538301 1.552064 0.000000 26 C 4.178525 2.465642 3.721962 3.091391 3.533609 27 C 6.436952 4.309412 6.012501 5.234860 5.982834 28 C 5.487497 2.473000 4.611275 3.692113 4.742810 29 C 6.423737 3.733991 5.741958 4.861391 5.839981 30 H 6.860217 8.952042 7.507072 9.753610 8.996177 31 H 4.374846 7.194407 5.653586 7.890340 6.887983 32 H 8.474759 10.711874 8.933656 11.088302 10.193951 33 H 8.870273 11.822979 9.889504 12.292490 11.159648 34 H 4.473558 3.103657 3.106293 1.921664 2.303884 35 H 3.768203 4.293349 3.177807 3.000237 1.973414 36 H 5.629334 4.486006 5.541623 5.012719 5.310084 37 H 1.094366 4.355768 2.147485 4.157227 2.708652 38 H 1.094104 3.605918 2.145163 3.884748 2.841226 39 H 4.376370 1.093979 3.042356 2.153068 3.249401 40 H 2.148563 2.920859 1.099368 2.896755 2.151830 41 H 4.453319 2.200683 3.332392 1.097945 2.215718 42 H 2.618879 2.965592 2.192921 2.178554 1.088958 43 H 5.814475 2.586924 4.770238 3.843265 5.008970 44 H 7.377663 4.598203 6.662550 5.765377 6.822358 26 27 28 29 30 26 C 0.000000 27 C 2.516783 0.000000 28 C 2.419281 2.429715 0.000000 29 C 2.845857 1.454935 1.349095 0.000000 30 H 9.969678 11.254741 10.085951 10.853967 0.000000 31 H 7.184615 8.572366 8.205236 8.723670 4.467783 32 H 12.198948 13.908645 12.392132 13.407908 3.764504 33 H 12.583725 14.165698 13.268620 14.031164 3.994532 34 H 5.008203 7.106770 5.329494 6.586211 9.955176 35 H 5.233130 7.690413 6.568693 7.638618 10.033389 36 H 2.029759 2.070972 3.690972 3.305909 11.161275 37 H 4.937034 7.305166 6.418448 7.364906 7.194498 38 H 3.531550 5.717404 5.154677 5.911496 7.376159 39 H 3.336635 4.720752 2.475968 3.824984 9.064082 40 H 4.715421 6.914674 5.259026 6.480801 7.135658 41 H 2.882106 4.897173 3.712276 4.694323 10.732234 42 H 3.212947 5.722447 4.932797 5.847958 9.425828 43 H 3.358528 3.433646 1.084536 2.133705 9.942836 44 H 3.927592 2.186630 2.126154 1.081918 11.340630 31 32 33 34 35 31 H 0.000000 32 H 7.233002 0.000000 33 H 5.891520 3.997278 0.000000 34 H 8.716834 10.634051 12.330709 0.000000 35 H 8.006132 10.620898 11.677248 2.591818 0.000000 36 H 7.850057 13.685011 13.589372 6.918360 6.781304 37 H 4.696743 8.412743 8.752544 4.594496 3.330782 38 H 4.302984 9.310413 9.359782 5.017280 4.205105 39 H 7.807707 10.742393 12.158245 3.203228 4.953381 40 H 5.939156 8.205587 9.552185 2.914852 3.335433 41 H 8.577705 12.141799 13.207679 2.587916 3.305380 42 H 6.808094 10.780090 11.389636 3.228509 2.167478 43 H 8.549485 12.118026 13.293180 5.189555 6.803259 44 H 9.452611 13.975216 14.670947 7.388248 8.624055 36 37 38 39 40 36 H 0.000000 37 H 6.303324 0.000000 38 H 4.720946 1.793525 0.000000 39 H 5.286112 5.169793 4.548874 0.000000 40 H 6.596390 2.530073 3.049990 3.291392 0.000000 41 H 4.570088 4.826276 4.402138 2.815952 3.938982 42 H 4.704788 2.690340 2.558342 3.945721 3.032626 43 H 4.771965 6.752277 5.668327 2.116132 5.209535 44 H 4.218332 8.349745 6.900924 4.490666 7.324259 41 42 43 44 41 H 0.000000 42 H 2.382603 0.000000 43 H 4.039464 5.410936 0.000000 44 H 5.617665 6.892996 2.492956 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 3.803698 -0.888638 -0.005162 2 15 0 1.306233 -0.249214 1.250863 3 15 0 6.427134 0.130440 -0.682166 4 8 0 2.505374 0.038944 0.139614 5 8 0 4.996690 0.247434 0.065045 6 8 0 0.063293 0.240629 0.396447 7 8 0 3.766780 -1.325049 -1.526318 8 8 0 1.144279 -1.841154 1.219000 9 8 0 7.495879 0.012051 0.491252 10 8 0 6.700995 1.614320 -1.181656 11 8 0 -4.098731 3.330200 -1.319054 12 8 0 -2.575044 3.740906 0.772226 13 8 0 -2.574682 0.557422 -0.795403 14 8 0 3.948420 -1.933136 1.032178 15 8 0 1.553044 0.402514 2.547998 16 8 0 6.420800 -0.947384 -1.709024 17 8 0 -4.429193 0.011405 1.454770 18 8 0 -7.105133 -3.406936 0.030682 19 7 0 -4.817105 -0.161162 -0.812397 20 7 0 -5.762030 -1.678453 0.689296 21 6 0 -1.065525 0.857456 1.056962 22 6 0 -3.899841 0.946158 -1.111123 23 6 0 -1.929497 1.534944 0.012822 24 6 0 -4.191447 2.282703 -0.381670 25 6 0 -3.037269 2.390966 0.650346 26 6 0 -4.953780 -0.574832 0.518352 27 6 0 -6.417294 -2.454551 -0.293422 28 6 0 -5.384512 -0.891958 -1.841059 29 6 0 -6.155781 -1.981185 -1.644115 30 1 0 4.684303 -1.479132 -1.865778 31 1 0 1.946989 -2.272347 1.575007 32 1 0 6.737344 1.663398 -2.150409 33 1 0 7.622830 -0.908045 0.779066 34 1 0 -3.554957 4.022761 -0.891447 35 1 0 -2.889310 4.107857 1.611989 36 1 0 -5.896865 -1.969900 1.651620 37 1 0 -0.703362 1.600013 1.774654 38 1 0 -1.649657 0.089814 1.573275 39 1 0 -3.991521 1.125652 -2.186375 40 1 0 -1.305227 2.190747 -0.610731 41 1 0 -5.179295 2.267419 0.097294 42 1 0 -3.359935 1.992089 1.610874 43 1 0 -5.164093 -0.512929 -2.833013 44 1 0 -6.591766 -2.524450 -2.471960 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2775223 0.0480029 0.0451297 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3624.5210797048 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.16657859 A.U. after 13 cycles Convg = 0.3724D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006652800 RMS 0.001118063 Step number 24 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 4.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00227 0.00254 0.00271 0.00570 0.00847 Eigenvalues --- 0.01257 0.01657 0.02039 0.02353 0.02460 Eigenvalues --- 0.02545 0.02601 0.02641 0.02670 0.02787 Eigenvalues --- 0.02800 0.02842 0.03343 0.03734 0.04226 Eigenvalues --- 0.04508 0.04689 0.05236 0.05253 0.05311 Eigenvalues --- 0.05329 0.05409 0.05452 0.05481 0.05513 Eigenvalues --- 0.05703 0.05830 0.05902 0.06022 0.06525 Eigenvalues --- 0.06861 0.07509 0.07861 0.08795 0.10843 Eigenvalues --- 0.11569 0.13374 0.13734 0.13837 0.14377 Eigenvalues --- 0.14694 0.14939 0.15003 0.15570 0.15607 Eigenvalues --- 0.15932 0.15976 0.16000 0.16003 0.16007 Eigenvalues --- 0.16099 0.16202 0.16410 0.16649 0.16904 Eigenvalues --- 0.17573 0.17619 0.19220 0.20048 0.20984 Eigenvalues --- 0.21298 0.21715 0.21844 0.21991 0.22081 Eigenvalues --- 0.22283 0.22440 0.23215 0.23545 0.23964 Eigenvalues --- 0.24530 0.24652 0.25017 0.25272 0.26466 Eigenvalues --- 0.27981 0.28458 0.31543 0.33672 0.33877 Eigenvalues --- 0.34124 0.34296 0.34324 0.34838 0.37299 Eigenvalues --- 0.37858 0.39066 0.41236 0.41953 0.45169 Eigenvalues --- 0.48090 0.48496 0.49074 0.50528 0.51138 Eigenvalues --- 0.51330 0.51612 0.54693 0.56020 0.59045 Eigenvalues --- 0.60934 0.61108 0.62737 0.66034 0.76974 Eigenvalues --- 0.77077 0.77568 0.78910 0.91699 0.92495 Eigenvalues --- 0.93313 0.94348 0.94632 0.95705 0.97547 Eigenvalues --- 0.98480 0.98655 0.99987 1.00020 1.00229 Eigenvalues --- 1.036211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.522 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.19062 -0.24171 -0.10550 0.15658 Cosine: 0.876 > 0.710 Length: 1.179 GDIIS step was calculated using 4 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.09480261 RMS(Int)= 0.00245713 Iteration 2 RMS(Cart)= 0.00509680 RMS(Int)= 0.00004456 Iteration 3 RMS(Cart)= 0.00001654 RMS(Int)= 0.00004382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004382 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02770 -0.00069 0.00081 -0.00310 -0.00228 3.02542 R2 3.11594 0.00042 0.00018 -0.00130 -0.00112 3.11482 R3 2.99134 0.00297 0.00161 -0.00173 -0.00012 2.99123 R4 2.79526 0.00155 0.00027 0.00453 0.00479 2.80005 R5 3.13709 0.00411 0.00139 0.01095 0.01233 3.14942 R6 2.99679 0.00269 0.00106 0.00055 0.00162 2.99841 R7 3.02446 0.00125 0.00102 -0.00325 -0.00223 3.02222 R8 2.78260 0.00118 0.00028 0.00104 0.00132 2.78392 R9 3.05773 0.00289 0.00132 0.00220 0.00352 3.06125 R10 3.00766 0.00272 0.00123 -0.00042 0.00081 3.00847 R11 3.00365 0.00288 0.00089 -0.00175 -0.00085 3.00279 R12 2.81321 0.00084 0.00007 0.00125 0.00132 2.81453 R13 2.73259 0.00192 0.00097 0.00140 0.00237 2.73496 R14 1.87152 0.00119 0.00056 0.00361 0.00417 1.87569 R15 1.84866 0.00272 0.00088 0.00677 0.00765 1.85631 R16 1.83754 0.00036 0.00047 0.00079 0.00125 1.83880 R17 1.83431 0.00082 0.00049 0.00093 0.00142 1.83573 R18 2.66212 0.00190 0.00169 0.00136 0.00305 2.66517 R19 1.84979 -0.00160 -0.00072 -0.00140 -0.00212 1.84767 R20 2.70623 -0.00195 -0.00072 -0.00234 -0.00306 2.70317 R21 1.83081 -0.00056 -0.00024 -0.00178 -0.00203 1.82878 R22 2.67704 -0.00061 -0.00096 -0.00666 -0.00752 2.66952 R23 2.68915 0.00290 0.00143 0.00736 0.00881 2.69796 R24 2.31115 -0.00012 0.00004 0.00049 0.00053 2.31168 R25 2.30299 0.00009 -0.00011 -0.00038 -0.00049 2.30250 R26 2.77524 0.00302 0.00144 0.00650 0.00794 2.78318 R27 2.64609 0.00091 0.00025 -0.00076 -0.00050 2.64558 R28 2.61450 -0.00010 -0.00010 -0.00050 -0.00059 2.61390 R29 2.60513 0.00029 0.00042 0.00106 0.00147 2.60660 R30 2.67076 0.00031 0.00059 0.00060 0.00118 2.67194 R31 1.91711 -0.00019 0.00019 -0.00004 0.00015 1.91726 R32 2.86321 -0.00062 0.00039 0.00007 0.00047 2.86368 R33 2.06805 -0.00012 0.00002 0.00056 0.00059 2.06864 R34 2.06756 -0.00022 -0.00021 -0.00148 -0.00169 2.06587 R35 2.92968 -0.00061 0.00037 -0.00472 -0.00430 2.92538 R36 2.06732 0.00024 -0.00020 -0.00008 -0.00028 2.06704 R37 2.90697 0.00000 0.00114 0.00571 0.00672 2.91369 R38 2.07751 -0.00020 -0.00053 -0.00170 -0.00223 2.07528 R39 2.93298 -0.00024 0.00085 -0.00347 -0.00267 2.93031 R40 2.07482 -0.00037 0.00039 0.00151 0.00191 2.07672 R41 2.05783 -0.00018 0.00042 0.00127 0.00169 2.05952 R42 2.74943 -0.00043 0.00057 0.00134 0.00191 2.75134 R43 2.54942 0.00016 0.00004 0.00002 0.00006 2.54948 R44 2.04948 0.00004 0.00032 0.00027 0.00059 2.05006 R45 2.04453 -0.00021 0.00018 -0.00019 -0.00001 2.04452 A1 1.75540 0.00032 0.00244 0.01187 0.01432 1.76972 A2 1.80035 -0.00131 -0.00077 0.00045 -0.00034 1.80001 A3 2.00945 -0.00065 -0.00111 -0.00933 -0.01045 1.99900 A4 1.82115 0.00155 -0.00134 0.00050 -0.00082 1.82032 A5 1.96695 -0.00063 -0.00001 -0.00055 -0.00053 1.96642 A6 2.07318 0.00079 0.00094 -0.00034 0.00058 2.07376 A7 1.72327 -0.00128 -0.00017 -0.00694 -0.00711 1.71615 A8 1.80536 0.00005 -0.00075 -0.00113 -0.00187 1.80350 A9 1.97336 0.00066 -0.00011 -0.00062 -0.00076 1.97260 A10 1.78974 0.00125 0.00092 0.00951 0.01042 1.80016 A11 2.05927 -0.00052 0.00022 -0.00492 -0.00474 2.05453 A12 2.06547 -0.00026 -0.00017 0.00322 0.00304 2.06851 A13 1.83231 -0.00015 0.00082 0.00841 0.00923 1.84155 A14 1.80281 -0.00018 -0.00010 -0.00068 -0.00077 1.80204 A15 1.94670 0.00078 -0.00174 -0.00804 -0.00980 1.93691 A16 1.75731 -0.00019 -0.00054 -0.00625 -0.00679 1.75052 A17 2.04603 0.00001 0.00048 0.00556 0.00605 2.05208 A18 2.04867 -0.00037 0.00115 0.00148 0.00262 2.05128 A19 2.14759 0.00178 0.00143 0.00035 0.00178 2.14937 A20 2.17747 0.00176 -0.00153 -0.00291 -0.00444 2.17303 A21 2.09151 -0.00017 -0.00094 0.00280 0.00186 2.09337 A22 1.92908 0.00010 0.00231 -0.00131 0.00099 1.93007 A23 1.92639 0.00001 -0.00078 -0.00495 -0.00573 1.92066 A24 1.95657 0.00055 0.00089 0.00780 0.00869 1.96526 A25 1.94688 -0.00038 -0.00135 -0.00136 -0.00271 1.94417 A26 1.84624 -0.00121 0.00095 -0.00993 -0.00898 1.83726 A27 1.90298 -0.00117 0.00018 -0.00376 -0.00358 1.89940 A28 1.94141 0.00062 -0.00022 0.00752 0.00736 1.94878 A29 2.06807 0.00665 0.00116 0.00480 0.00594 2.07401 A30 2.09808 -0.00530 -0.00098 -0.00292 -0.00392 2.09416 A31 2.10659 -0.00131 -0.00005 0.00013 0.00006 2.10665 A32 2.24621 0.00036 -0.00003 -0.00042 -0.00046 2.24575 A33 2.01035 -0.00025 -0.00002 -0.00044 -0.00045 2.00989 A34 2.02662 -0.00011 0.00003 0.00085 0.00090 2.02751 A35 1.89768 -0.00088 -0.00012 -0.00274 -0.00286 1.89482 A36 1.90780 0.00018 -0.00185 -0.00252 -0.00436 1.90343 A37 1.91033 0.00012 -0.00013 -0.00058 -0.00072 1.90961 A38 1.91479 0.00030 0.00110 0.00439 0.00549 1.92028 A39 1.91186 0.00049 0.00083 0.00227 0.00309 1.91495 A40 1.92119 -0.00022 0.00015 -0.00086 -0.00072 1.92047 A41 1.90924 0.00021 0.00067 0.01034 0.01101 1.92025 A42 1.88353 -0.00071 0.00026 0.00229 0.00259 1.88611 A43 1.92034 0.00026 -0.00042 -0.00289 -0.00333 1.91701 A44 2.02288 0.00264 0.00038 -0.00539 -0.00500 2.01788 A45 1.84554 -0.00200 -0.00057 -0.00374 -0.00432 1.84122 A46 1.88100 -0.00047 -0.00039 -0.00103 -0.00151 1.87949 A47 1.92067 0.00066 -0.00019 0.00393 0.00368 1.92435 A48 1.86622 -0.00077 -0.00046 0.00180 0.00114 1.86736 A49 1.92312 -0.00061 -0.00173 -0.01247 -0.01411 1.90901 A50 1.95396 0.00090 0.00154 0.00622 0.00780 1.96176 A51 1.91114 -0.00033 0.00081 -0.00094 -0.00014 1.91099 A52 1.88813 0.00012 -0.00009 0.00111 0.00108 1.88920 A53 1.89186 -0.00129 -0.00021 -0.00173 -0.00210 1.88976 A54 1.91946 -0.00025 0.00425 0.00129 0.00555 1.92501 A55 1.93890 0.00010 -0.00241 -0.00511 -0.00752 1.93138 A56 1.80608 0.00138 -0.00072 0.00604 0.00533 1.81142 A57 1.94173 -0.00021 -0.00057 -0.00137 -0.00186 1.93987 A58 1.96057 0.00028 -0.00013 0.00155 0.00140 1.96196 A59 1.90434 -0.00048 0.00228 0.00438 0.00684 1.91119 A60 1.94160 0.00038 0.00351 -0.00786 -0.00441 1.93719 A61 1.94534 0.00019 -0.00249 -0.00111 -0.00355 1.94180 A62 1.79377 -0.00007 -0.00025 0.00839 0.00795 1.80172 A63 1.95530 -0.00014 -0.00320 -0.00622 -0.00947 1.94583 A64 1.91837 0.00011 0.00029 0.00289 0.00334 1.92170 A65 2.14622 0.00176 -0.00005 -0.00048 -0.00053 2.14568 A66 2.14156 -0.00204 -0.00007 -0.00021 -0.00029 2.14127 A67 1.99498 0.00030 0.00012 0.00097 0.00107 1.99605 A68 2.10122 0.00028 0.00017 0.00075 0.00092 2.10214 A69 2.21755 0.00015 0.00011 -0.00050 -0.00039 2.21715 A70 1.96440 -0.00042 -0.00029 -0.00021 -0.00051 1.96389 A71 2.15602 0.00115 0.00021 0.00070 0.00092 2.15694 A72 1.99553 -0.00021 0.00022 0.00158 0.00180 1.99733 A73 2.13161 -0.00094 -0.00042 -0.00231 -0.00273 2.12888 A74 2.09551 -0.00004 0.00011 -0.00008 0.00002 2.09553 A75 2.06524 0.00011 -0.00006 -0.00002 -0.00008 2.06516 A76 2.12244 -0.00007 -0.00006 0.00009 0.00003 2.12247 D1 -2.24381 0.00218 -0.00320 0.11835 0.11517 -2.12864 D2 2.16132 0.00079 -0.00236 0.11408 0.11174 2.27307 D3 -0.12476 0.00130 -0.00215 0.12085 0.11866 -0.00610 D4 -2.60796 -0.00120 0.00163 -0.04816 -0.04652 -2.65449 D5 -0.74641 -0.00208 0.00125 -0.04371 -0.04246 -0.78887 D6 1.52632 -0.00031 0.00145 -0.04414 -0.04271 1.48361 D7 2.62292 0.00036 0.00260 -0.01808 -0.01549 2.60743 D8 0.79498 -0.00004 0.00062 -0.03118 -0.03056 0.76442 D9 -1.41300 -0.00112 0.00107 -0.03062 -0.02954 -1.44254 D10 -2.53874 -0.00035 0.00567 -0.04647 -0.04080 -2.57954 D11 -0.70217 0.00061 0.00642 -0.03873 -0.03232 -0.73448 D12 1.55312 0.00075 0.00556 -0.03590 -0.03034 1.52278 D13 -2.56772 0.00017 -0.00539 -0.00678 -0.01221 -2.57993 D14 1.86598 0.00019 -0.00476 -0.00581 -0.01056 1.85542 D15 -0.43770 -0.00020 -0.00554 -0.01510 -0.02061 -0.45831 D16 1.17264 -0.00026 -0.00545 -0.10586 -0.11130 1.06134 D17 2.95823 -0.00124 -0.00556 -0.11078 -0.11636 2.84186 D18 -1.02498 -0.00100 -0.00455 -0.10628 -0.11081 -1.13579 D19 -1.98386 -0.00031 -0.00991 0.08628 0.07638 -1.90748 D20 2.46501 -0.00000 -0.00956 0.09062 0.08108 2.54608 D21 0.24912 0.00011 -0.00986 0.09402 0.08413 0.33325 D22 1.51475 -0.00046 -0.00406 -0.07224 -0.07628 1.43847 D23 -2.90055 -0.00075 -0.00412 -0.07273 -0.07686 -2.97742 D24 -0.65663 -0.00138 -0.00276 -0.07224 -0.07503 -0.73166 D25 -2.03575 -0.00010 -0.00255 0.02975 0.02721 -2.00855 D26 2.35624 0.00017 -0.00323 0.02294 0.01971 2.37595 D27 0.11403 0.00054 -0.00416 0.01981 0.01565 0.12968 D28 2.89458 -0.00023 -0.00193 -0.02195 -0.02387 2.87071 D29 0.80466 -0.00018 -0.00211 -0.02415 -0.02626 0.77840 D30 -1.30074 -0.00009 -0.00107 -0.02118 -0.02225 -1.32300 D31 -2.32492 -0.00134 -0.03213 -0.00074 -0.03286 -2.35778 D32 -0.36184 -0.00053 -0.03096 0.00613 -0.02483 -0.38668 D33 1.81976 -0.00028 -0.02979 0.00540 -0.02440 1.79536 D34 -2.46564 -0.00067 -0.00147 0.05571 0.05420 -2.41145 D35 1.85067 -0.00052 -0.00434 0.04739 0.04314 1.89381 D36 -0.29712 -0.00107 -0.00556 0.05014 0.04453 -0.25259 D37 -2.26920 -0.00290 0.00407 0.02660 0.03072 -2.23848 D38 -0.05424 0.00006 0.00516 0.02833 0.03366 -0.02058 D39 1.99379 -0.00077 0.00461 0.02681 0.03150 2.02530 D40 2.47012 0.00039 -0.00260 -0.04002 -0.04264 2.42748 D41 0.34422 -0.00061 -0.00411 -0.05098 -0.05503 0.28919 D42 -1.70389 0.00000 -0.00283 -0.04669 -0.04951 -1.75340 D43 1.12167 0.00076 0.00487 -0.00802 -0.00311 1.11855 D44 -1.01189 -0.00037 0.00373 -0.01540 -0.01170 -1.02359 D45 -3.09414 0.00008 0.00440 -0.00821 -0.00381 -3.09795 D46 -1.86621 0.00051 0.00352 -0.02272 -0.01917 -1.88538 D47 2.28342 -0.00062 0.00238 -0.03010 -0.02776 2.25566 D48 0.20117 -0.00017 0.00305 -0.02291 -0.01987 0.18130 D49 0.10647 0.00007 0.00151 -0.00785 -0.00634 0.10013 D50 -3.06580 0.00077 0.00178 0.00229 0.00407 -3.06173 D51 3.09357 -0.00003 0.00282 0.00665 0.00948 3.10304 D52 -0.07869 0.00066 0.00309 0.01679 0.01988 -0.05881 D53 3.05349 0.00054 -0.00096 0.00665 0.00570 3.05918 D54 -0.09488 0.00042 -0.00032 0.00345 0.00312 -0.09176 D55 0.06904 -0.00041 -0.00241 -0.00878 -0.01118 0.05786 D56 -3.07933 -0.00053 -0.00177 -0.01198 -0.01375 -3.09308 D57 -3.13044 0.00040 -0.00229 -0.00228 -0.00456 -3.13501 D58 0.04173 -0.00037 -0.00256 -0.01237 -0.01494 0.02679 D59 0.00560 0.00020 -0.00300 -0.00395 -0.00695 -0.00135 D60 -3.10541 -0.00057 -0.00328 -0.01404 -0.01732 -3.12274 D61 -3.13835 0.00010 -0.00187 0.00653 0.00466 -3.13369 D62 0.00921 -0.00008 0.00101 -0.00079 0.00021 0.00942 D63 0.00883 0.00030 -0.00115 0.00821 0.00707 0.01590 D64 -3.12679 0.00012 0.00173 0.00090 0.00262 -3.12417 D65 1.21658 -0.00020 0.00478 -0.01390 -0.00905 1.20753 D66 -2.99375 -0.00015 0.00503 -0.00508 -0.00011 -2.99387 D67 -0.89977 0.00035 0.00652 -0.00033 0.00619 -0.89359 D68 -2.98104 -0.00034 0.00311 -0.01601 -0.01285 -2.99389 D69 -0.90819 -0.00029 0.00335 -0.00720 -0.00390 -0.91210 D70 1.18579 0.00022 0.00485 -0.00245 0.00239 1.18818 D71 -0.87032 -0.00011 0.00453 -0.01288 -0.00829 -0.87861 D72 1.20253 -0.00007 0.00477 -0.00407 0.00065 1.20318 D73 -2.98668 0.00044 0.00627 0.00068 0.00695 -2.97973 D74 1.78700 0.00017 0.00022 0.00760 0.00777 1.79477 D75 -0.25052 0.00034 -0.00417 0.00391 -0.00029 -0.25081 D76 -2.35941 -0.00071 -0.00329 -0.00083 -0.00418 -2.36359 D77 -2.34908 0.00174 0.00159 0.01922 0.02078 -2.32830 D78 1.89659 0.00191 -0.00281 0.01553 0.01272 1.90931 D79 -0.21230 0.00086 -0.00193 0.01079 0.00883 -0.20347 D80 -0.28629 0.00050 0.00078 0.01034 0.01112 -0.27517 D81 -2.32381 0.00067 -0.00361 0.00665 0.00307 -2.32075 D82 1.85049 -0.00038 -0.00273 0.00191 -0.00082 1.84966 D83 -2.54319 0.00095 -0.00372 0.05400 0.05021 -2.49299 D84 -0.48107 0.00114 0.00118 0.05124 0.05236 -0.42871 D85 1.57735 0.00116 -0.00009 0.05655 0.05637 1.63371 D86 1.63520 0.00011 -0.00404 0.04432 0.04023 1.67543 D87 -2.58586 0.00030 0.00085 0.04156 0.04239 -2.54347 D88 -0.52745 0.00032 -0.00042 0.04687 0.04640 -0.48105 D89 -0.47218 -0.00012 -0.00605 0.04088 0.03480 -0.43739 D90 1.58994 0.00007 -0.00116 0.03812 0.03695 1.62689 D91 -2.63483 0.00009 -0.00243 0.04343 0.04096 -2.59387 D92 0.44847 0.00005 0.00468 -0.02668 -0.02202 0.42645 D93 -1.58724 0.00048 0.00058 -0.03285 -0.03236 -1.61960 D94 2.61165 0.00063 0.00430 -0.03153 -0.02726 2.58439 D95 2.46646 -0.00083 0.00591 -0.02498 -0.01918 2.44728 D96 0.43075 -0.00040 0.00181 -0.03115 -0.02952 0.40123 D97 -1.65355 -0.00025 0.00554 -0.02983 -0.02442 -1.67796 D98 -1.72064 -0.00009 0.00472 -0.02211 -0.01740 -1.73804 D99 2.52684 0.00034 0.00062 -0.02828 -0.02774 2.49910 D100 0.44254 0.00049 0.00434 -0.02696 -0.02264 0.41990 D101 3.12298 0.00014 0.00316 0.00219 0.00535 3.12833 D102 -0.02085 0.00004 0.00221 -0.00248 -0.00028 -0.02112 D103 -0.02506 0.00034 0.00005 0.01011 0.01015 -0.01490 D104 3.11430 0.00024 -0.00090 0.00543 0.00453 3.11883 D105 -0.01242 -0.00015 0.00069 -0.00579 -0.00510 -0.01752 D106 3.13148 -0.00004 0.00167 -0.00096 0.00072 3.13220 D107 3.13646 -0.00003 0.00001 -0.00236 -0.00235 3.13411 D108 -0.00282 0.00008 0.00099 0.00247 0.00346 0.00064 Item Value Threshold Converged? Maximum Force 0.006653 0.002500 NO RMS Force 0.001118 0.001667 YES Maximum Displacement 0.429940 0.010000 NO RMS Displacement 0.094397 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.873813 0.000000 3 P 2.892448 5.462092 0.000000 4 O 1.600981 1.666602 4.031853 0.000000 5 O 1.648290 3.872891 1.619942 2.514552 0.000000 6 O 3.937789 1.586690 6.483083 2.461953 4.943022 7 O 1.582890 3.917941 3.161026 2.494049 2.551665 8 O 3.097635 1.599292 5.936566 2.562151 4.506142 9 O 3.801598 6.162099 1.592014 5.006277 2.556998 10 O 4.028618 6.204705 1.589010 4.739553 2.515765 11 O 9.104829 7.013644 11.141780 7.561370 9.769169 12 O 7.945003 5.620647 9.841595 6.345342 8.376437 13 O 6.591531 4.466880 9.065390 5.171258 7.631219 14 O 1.481724 3.127968 3.629650 2.593978 2.606685 15 O 3.630946 1.473188 5.751378 2.620731 4.155360 16 O 3.120508 5.951806 1.489385 4.443908 2.563187 17 O 8.361359 5.688716 11.026001 6.998895 9.460554 18 O 11.169384 9.034610 14.016777 10.159124 12.608253 19 N 8.680303 6.443291 11.296437 7.353850 9.855717 20 N 9.584681 7.188317 12.386827 8.404105 10.896370 21 C 5.290704 2.627647 7.736804 3.781220 6.158771 22 C 7.999596 5.836467 10.433920 6.570814 9.012238 23 C 6.225533 3.894598 8.533923 4.671161 7.037507 24 C 8.619470 6.270930 10.896171 7.079533 9.431419 25 C 7.622873 5.126570 9.843908 6.044301 8.325109 26 C 8.748658 6.272907 11.464874 7.445497 9.953167 27 C 10.325327 8.152317 13.133208 9.230010 11.712093 28 C 9.387003 7.401513 12.004303 8.172998 10.644724 29 C 10.165683 8.188605 12.877102 9.050888 11.521669 30 H 2.143725 4.800521 2.650079 3.325358 2.596657 31 H 2.738566 2.144684 5.448936 2.721335 4.129681 32 H 4.466561 6.705477 2.143532 5.141612 3.141836 33 H 3.819131 6.224208 2.161485 5.184701 2.937646 34 H 8.974221 6.886546 10.860973 7.401875 9.491291 35 H 8.496104 6.056317 10.362676 6.910215 8.872685 36 H 9.836386 7.349921 12.663107 8.693636 11.144905 37 H 5.446490 2.770885 7.662333 3.932395 6.066491 38 H 5.778519 3.005241 8.392157 4.403784 6.802727 39 H 8.365143 6.476181 10.684174 6.984422 9.352532 40 H 5.983174 4.015835 8.037849 4.417894 6.620049 41 H 9.519712 7.038483 11.865969 7.988096 10.367896 42 H 7.884888 5.182934 10.208223 6.344855 8.635828 43 H 9.453739 7.680352 11.944102 8.250951 10.657909 44 H 10.838049 9.034864 13.517895 9.796789 12.225399 6 7 8 9 10 6 O 0.000000 7 O 4.522781 0.000000 8 O 2.495835 3.943906 0.000000 9 O 7.412041 4.427955 6.545972 0.000000 10 O 7.041672 4.227591 6.987427 2.442107 0.000000 11 O 5.500066 9.233778 7.839543 12.289050 11.149579 12 O 4.429445 8.481624 6.763700 10.764574 9.793564 13 O 2.910969 6.720538 4.897529 10.166334 9.475076 14 O 4.473054 2.638588 2.767868 4.006643 4.994327 15 O 2.619569 4.968042 2.641526 6.155658 6.352290 16 O 6.837552 2.683952 6.141338 2.635913 2.632680 17 O 4.564564 8.854704 5.819748 11.843459 11.571470 18 O 8.016123 11.254161 8.452351 14.903629 14.836085 19 N 5.020736 8.764510 6.515399 12.355657 11.796264 20 N 6.094089 9.844467 6.884240 13.256318 13.089043 21 C 1.447280 5.961794 3.498335 8.580665 8.174401 22 C 4.291124 8.076874 6.232706 11.554730 10.777496 23 C 2.405743 6.609309 4.739162 9.549123 8.809729 24 C 4.784522 8.877107 6.945099 11.950539 11.078476 25 C 3.788948 8.105986 5.998455 10.784304 10.015939 26 C 5.043263 9.043887 6.234296 12.377515 12.052763 27 C 7.021684 10.399675 7.717027 14.075515 13.874537 28 C 5.993924 9.271802 7.299010 13.133233 12.551240 29 C 6.904364 10.053649 7.863067 13.951007 13.536788 30 H 5.485381 0.992573 4.815865 3.938805 3.786444 31 H 3.352409 3.723135 0.982317 5.899145 6.639918 32 H 7.385487 4.328223 7.466767 3.205958 0.971429 33 H 7.558164 4.458310 6.375465 0.973048 3.329409 34 H 5.460126 9.202850 7.881298 11.964573 10.765667 35 H 5.013089 9.160926 7.204103 11.180335 10.301874 36 H 6.415820 10.224444 6.979058 13.428049 13.413216 37 H 2.080290 6.320741 3.929564 8.386799 7.981030 38 H 2.083620 6.480779 3.425695 9.148475 8.971334 39 H 4.899350 8.249792 6.875531 11.906685 10.965837 40 H 2.581065 6.263920 5.068410 9.143100 8.157455 41 H 5.615701 9.835256 7.617644 12.866135 12.082004 42 H 4.026440 8.516237 5.936936 11.026119 10.471814 43 H 6.208018 9.189255 7.669015 13.165551 12.412869 44 H 7.759209 10.597870 8.636463 14.635705 14.195982 11 12 13 14 15 11 O 0.000000 12 O 2.613590 0.000000 13 O 3.208299 3.543165 0.000000 14 O 9.916572 8.670925 7.185299 0.000000 15 O 7.476446 5.625269 5.321004 3.689333 0.000000 16 O 11.463649 10.462525 9.222214 3.822457 6.546127 17 O 4.357880 4.260799 2.979677 8.516615 6.055739 18 O 7.485925 8.513641 6.096953 11.101009 9.780342 19 N 3.592023 4.772137 2.364195 9.068446 7.213108 20 N 5.646301 6.313474 4.185049 9.620609 7.807001 21 C 4.610755 3.304484 2.415142 5.721885 3.050471 22 C 2.398917 3.611753 1.412650 8.589592 6.584586 23 C 3.149838 2.428212 1.427700 6.874767 4.442607 24 C 1.410348 2.457652 2.397578 9.250621 6.714031 25 C 2.431198 1.430458 2.387940 8.213471 5.352623 26 C 4.403286 4.957677 2.961157 8.936559 6.864365 27 C 6.302013 7.382329 4.928255 10.378458 8.924299 28 C 4.415966 6.005247 3.345427 9.777651 8.318979 29 C 5.676170 7.166713 4.491082 10.401318 9.103588 30 H 10.122187 9.354913 7.685125 3.040082 5.727354 31 H 8.781275 7.619181 5.862780 1.994258 2.913147 32 H 11.226114 10.054689 9.635268 5.553676 7.001879 33 H 12.653841 11.164298 10.343297 3.688633 6.264753 34 H 0.977745 1.945139 3.618391 9.827711 7.196264 35 H 3.274735 0.967750 4.297184 9.131588 5.847555 36 H 6.344189 6.701852 4.853590 9.740026 7.831273 37 H 4.958419 3.076348 3.356034 5.872704 2.650524 38 H 4.999038 3.889820 2.598303 5.963468 3.391506 39 H 2.363868 4.177941 2.059308 9.072877 7.333961 40 H 3.167126 2.437796 2.069976 6.843605 4.587514 41 H 2.071340 3.070562 3.239121 10.050692 7.388719 42 H 3.305289 2.089116 2.937407 8.294695 5.236380 43 H 4.227428 6.125811 3.479426 9.983434 8.677495 44 H 6.429477 8.109320 5.354097 11.085400 10.026274 16 17 18 19 20 16 O 0.000000 17 O 11.334145 0.000000 18 O 13.915455 4.570531 0.000000 19 N 11.366344 2.306248 4.061084 0.000000 20 N 12.465145 2.285056 2.286836 2.335788 0.000000 21 C 8.206983 3.441842 7.438381 4.291754 5.314450 22 C 10.578584 2.790243 5.530901 1.472797 3.695137 23 C 8.911536 3.256457 7.162564 3.452757 5.048502 24 C 11.227036 2.949643 6.406335 2.556753 4.401403 25 C 10.328103 2.904793 7.131739 3.447395 4.922975 26 C 11.625427 1.223287 3.591132 1.399983 1.379355 27 C 13.068309 3.619172 1.218432 2.845776 1.413930 28 C 11.917778 3.548136 3.576680 1.383217 2.677084 29 C 12.731286 4.069402 2.396085 2.407893 2.386644 30 H 1.811354 9.846260 12.191606 9.734917 10.822802 31 H 5.644152 6.755592 9.254071 7.482996 7.772013 32 H 2.668238 11.910648 15.060112 11.954645 13.362167 33 H 2.799345 11.900688 14.764211 12.449041 13.206109 34 H 11.294501 4.749326 8.273370 4.365585 6.315140 35 H 11.074050 4.428900 8.796961 5.288714 6.566865 36 H 12.799806 2.473786 2.482723 3.242717 1.014570 37 H 8.321400 4.022057 8.288128 5.154631 6.093958 38 H 8.808088 2.714709 6.623443 3.937043 4.512608 39 H 10.731274 3.839277 5.926015 2.055798 4.390611 40 H 8.429487 4.331846 8.097209 4.246083 6.049987 41 H 12.215689 2.753835 5.985310 2.609752 4.033972 42 H 10.743484 2.312393 6.805967 3.582931 4.532125 43 H 11.796125 4.383172 4.509839 2.081301 3.759067 44 H 13.271943 5.151147 2.703276 3.389645 3.377065 21 22 23 24 25 21 C 0.000000 22 C 3.561624 0.000000 23 C 1.515393 2.350003 0.000000 24 C 3.722750 1.548045 2.424110 0.000000 25 C 2.540578 2.438250 1.541859 1.550654 0.000000 26 C 4.144047 2.473406 3.722695 3.099644 3.557399 27 C 6.413162 4.315269 6.019582 5.234488 6.002640 28 C 5.480629 2.473617 4.623135 3.678012 4.746923 29 C 6.414862 3.736290 5.754529 4.849705 5.849743 30 H 6.915991 9.030333 7.555608 9.819280 9.042511 31 H 4.398236 7.207925 5.668546 7.911470 6.924326 32 H 8.550332 10.901534 9.048990 11.248893 10.285154 33 H 8.756805 11.749141 9.805096 12.225096 11.072389 34 H 4.530682 3.106595 3.157615 1.916062 2.308418 35 H 3.772975 4.295432 3.167265 3.009808 1.968818 36 H 5.581586 4.493779 5.537398 5.026614 5.340386 37 H 1.094677 4.357082 2.151919 4.168073 2.726632 38 H 1.093212 3.587405 2.146962 3.870119 2.854216 39 H 4.382827 1.093831 3.059018 2.149840 3.248920 40 H 2.147795 2.939880 1.098189 2.926271 2.154881 41 H 4.436381 2.198087 3.334784 1.098954 2.216227 42 H 2.610624 2.983333 2.190018 2.180406 1.089852 43 H 5.822076 2.586282 4.788735 3.823187 5.006924 44 H 7.375786 4.598964 6.678005 5.749095 6.828940 26 27 28 29 30 26 C 0.000000 27 C 2.517772 0.000000 28 C 2.418820 2.430648 0.000000 29 C 2.846202 1.455948 1.349129 0.000000 30 H 10.033021 11.352622 10.210742 10.985717 0.000000 31 H 7.180120 8.577726 8.231819 8.751955 4.468556 32 H 12.317003 14.078008 12.634909 13.644530 3.802642 33 H 12.410120 13.997205 13.192571 13.931325 3.961299 34 H 5.013238 7.094993 5.306933 6.561801 10.066769 35 H 5.268629 7.721656 6.573199 7.651567 10.030291 36 H 2.030235 2.072153 3.691572 3.307365 11.201078 37 H 4.909458 7.284268 6.415607 7.358520 7.221198 38 H 3.481032 5.680715 5.134218 5.889857 7.452355 39 H 3.339540 4.718332 2.468936 3.818033 9.163937 40 H 4.722713 6.927656 5.281841 6.501949 7.156612 41 H 2.883504 4.888120 3.688138 4.671156 10.792586 42 H 3.259153 5.767206 4.958567 5.881827 9.468747 43 H 3.359437 3.433978 1.084846 2.132409 10.092861 44 H 3.927990 2.187488 2.126199 1.081914 11.496459 31 32 33 34 35 31 H 0.000000 32 H 7.173005 0.000000 33 H 5.624039 4.019172 0.000000 34 H 8.790399 10.869286 12.382546 0.000000 35 H 8.033046 10.625702 11.575946 2.589320 0.000000 36 H 7.818962 13.750626 13.337640 6.926439 6.834365 37 H 4.707086 8.432597 8.622625 4.670078 3.347692 38 H 4.352189 9.384252 9.223518 5.052210 4.220903 39 H 7.828272 10.993664 12.133267 3.204089 4.949820 40 H 5.928340 8.326853 9.490109 3.005091 3.317572 41 H 8.588618 12.285599 13.110804 2.569879 3.330404 42 H 6.848293 10.823756 11.254041 3.218212 2.153967 43 H 8.592042 12.415520 13.272396 5.159829 6.795532 44 H 9.493023 14.251514 14.599022 7.355849 8.630905 36 37 38 39 40 36 H 0.000000 37 H 6.259552 0.000000 38 H 4.658472 1.792597 0.000000 39 H 5.288248 5.185633 4.540967 0.000000 40 H 6.595294 2.535154 3.049473 3.326742 0.000000 41 H 4.581532 4.821823 4.368419 2.812205 3.963794 42 H 4.759316 2.674606 2.564904 3.958839 3.023706 43 H 4.773042 6.763273 5.661983 2.106944 5.241763 44 H 4.220048 8.349280 6.886723 4.481207 7.348840 41 42 43 44 41 H 0.000000 42 H 2.382517 0.000000 43 H 4.009566 5.429123 0.000000 44 H 5.589070 6.924264 2.490667 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.792826 -0.883611 0.111993 2 15 0 -1.305676 -0.255359 -1.183455 3 15 0 -6.458575 0.133975 0.585867 4 8 0 -2.475436 0.015349 -0.027625 5 8 0 -4.979007 0.247265 -0.063946 6 8 0 -0.044420 0.230060 -0.352080 7 8 0 -3.821142 -1.243264 1.653222 8 8 0 -1.149739 -1.847030 -1.184641 9 8 0 -7.442279 -0.128005 -0.638144 10 8 0 -6.823565 1.642693 0.925732 11 8 0 4.191425 3.331449 1.287959 12 8 0 2.591492 3.769526 -0.731733 13 8 0 2.592169 0.588376 0.828493 14 8 0 -3.897502 -1.979921 -0.879297 15 8 0 -1.588246 0.424599 -2.459423 16 8 0 -6.475221 -0.847440 1.706051 17 8 0 4.370726 -0.028783 -1.481122 18 8 0 7.079014 -3.436702 -0.087917 19 7 0 4.832321 -0.165416 0.774325 20 7 0 5.718337 -1.715252 -0.731957 21 6 0 1.073444 0.849677 -1.031106 22 6 0 3.930657 0.954757 1.092677 23 6 0 1.936851 1.548557 -0.000324 24 6 0 4.221443 2.280411 0.348012 25 6 0 3.038300 2.413379 -0.645477 26 6 0 4.925923 -0.600493 -0.553040 27 6 0 6.408448 -2.474110 0.241223 28 6 0 5.442203 -0.873309 1.794238 29 6 0 6.206269 -1.966441 1.590734 30 1 0 -4.755777 -1.352839 1.968900 31 1 0 -2.002504 -2.268713 -1.429430 32 1 0 -6.910862 1.779001 1.883580 33 1 0 -7.470634 -1.064356 -0.901330 34 1 0 3.671154 4.041974 0.863155 35 1 0 2.851466 4.129924 -1.591423 36 1 0 5.808427 -2.030825 -1.691984 37 1 0 0.693071 1.576254 -1.756172 38 1 0 1.658950 0.081274 -1.542821 39 1 0 4.060623 1.139384 2.162951 40 1 0 1.309204 2.199717 0.622627 41 1 0 5.194393 2.243677 -0.161613 42 1 0 3.325750 2.029074 -1.623976 43 1 0 5.265315 -0.472692 2.786764 44 1 0 6.675590 -2.491181 2.412271 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2803591 0.0479182 0.0448941 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3623.0350977334 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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. EnCoef did 6 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2614.16784638 A.U. after 16 cycles Convg = 0.7985D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002811831 RMS 0.000732935 Step number 25 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.57D+00 RLast= 4.25D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00149 0.00254 0.00309 0.00565 0.00768 Eigenvalues --- 0.01128 0.01324 0.01996 0.02353 0.02415 Eigenvalues --- 0.02544 0.02601 0.02628 0.02672 0.02788 Eigenvalues --- 0.02800 0.02844 0.03321 0.03722 0.04229 Eigenvalues --- 0.04513 0.04677 0.05125 0.05260 0.05292 Eigenvalues --- 0.05335 0.05398 0.05460 0.05477 0.05526 Eigenvalues --- 0.05725 0.05797 0.05933 0.06014 0.06573 Eigenvalues --- 0.06833 0.07654 0.07956 0.08708 0.10983 Eigenvalues --- 0.11627 0.13297 0.13833 0.14006 0.14355 Eigenvalues --- 0.14794 0.15038 0.15057 0.15505 0.15631 Eigenvalues --- 0.15932 0.15953 0.16003 0.16006 0.16052 Eigenvalues --- 0.16083 0.16285 0.16433 0.16648 0.16904 Eigenvalues --- 0.17545 0.17854 0.19107 0.20347 0.20994 Eigenvalues --- 0.21409 0.21802 0.21813 0.22005 0.22221 Eigenvalues --- 0.22304 0.22474 0.23318 0.23632 0.24003 Eigenvalues --- 0.24453 0.24612 0.25020 0.25339 0.26767 Eigenvalues --- 0.27985 0.28506 0.31586 0.33685 0.33907 Eigenvalues --- 0.34054 0.34309 0.34353 0.34817 0.37318 Eigenvalues --- 0.37817 0.38241 0.41096 0.42015 0.45395 Eigenvalues --- 0.48087 0.48498 0.49040 0.50739 0.51083 Eigenvalues --- 0.51331 0.51804 0.53946 0.55145 0.57461 Eigenvalues --- 0.60756 0.61055 0.62295 0.65063 0.76832 Eigenvalues --- 0.76998 0.77573 0.79041 0.91701 0.92130 Eigenvalues --- 0.93281 0.94267 0.94537 0.95701 0.97504 Eigenvalues --- 0.98507 0.98620 0.99971 1.00033 1.00238 Eigenvalues --- 1.033941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.859 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.06277 -1.06277 Cosine: 0.859 > 0.500 Length: 1.164 GDIIS step was calculated using 2 of the last 25 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.940 Iteration 1 RMS(Cart)= 0.22689842 RMS(Int)= 0.01680121 Iteration 2 RMS(Cart)= 0.10017746 RMS(Int)= 0.00368116 Iteration 3 RMS(Cart)= 0.00575104 RMS(Int)= 0.00030310 Iteration 4 RMS(Cart)= 0.00001446 RMS(Int)= 0.00030306 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030306 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02542 -0.00151 -0.00228 -0.00465 -0.00693 3.01848 R2 3.11482 0.00001 -0.00112 -0.00008 -0.00120 3.11362 R3 2.99123 0.00168 -0.00012 0.00006 -0.00005 2.99118 R4 2.80005 0.00102 0.00479 0.00535 0.01014 2.81019 R5 3.14942 0.00281 0.01232 0.01557 0.02789 3.17732 R6 2.99841 0.00211 0.00161 0.00265 0.00426 3.00267 R7 3.02222 0.00030 -0.00223 -0.00437 -0.00660 3.01563 R8 2.78392 0.00053 0.00132 0.00132 0.00264 2.78656 R9 3.06125 0.00273 0.00351 0.00341 0.00692 3.06817 R10 3.00847 0.00165 0.00081 -0.00102 -0.00021 3.00826 R11 3.00279 0.00262 -0.00085 0.00082 -0.00004 3.00276 R12 2.81453 0.00017 0.00132 0.00207 0.00339 2.81792 R13 2.73496 0.00138 0.00237 0.00443 0.00680 2.74177 R14 1.87569 -0.00002 0.00417 0.00350 0.00767 1.88337 R15 1.85631 0.00159 0.00764 0.00806 0.01570 1.87201 R16 1.83880 -0.00012 0.00125 0.00024 0.00149 1.84029 R17 1.83573 0.00028 0.00142 0.00073 0.00215 1.83788 R18 2.66517 0.00149 0.00305 0.00798 0.01102 2.67620 R19 1.84767 -0.00042 -0.00212 0.00030 -0.00182 1.84585 R20 2.70317 -0.00062 -0.00306 -0.00056 -0.00361 2.69956 R21 1.82878 0.00033 -0.00202 0.00055 -0.00147 1.82731 R22 2.66952 -0.00043 -0.00751 -0.00830 -0.01561 2.65391 R23 2.69796 0.00111 0.00880 0.00717 0.01571 2.71367 R24 2.31168 0.00038 0.00053 0.00158 0.00211 2.31379 R25 2.30250 0.00033 -0.00049 0.00007 -0.00042 2.30208 R26 2.78318 0.00038 0.00794 0.00417 0.01211 2.79529 R27 2.64558 -0.00038 -0.00050 -0.00328 -0.00379 2.64179 R28 2.61390 -0.00025 -0.00059 -0.00128 -0.00186 2.61204 R29 2.60660 -0.00036 0.00147 -0.00019 0.00126 2.60786 R30 2.67194 0.00011 0.00118 0.00066 0.00183 2.67377 R31 1.91726 -0.00027 0.00015 -0.00043 -0.00028 1.91698 R32 2.86368 -0.00106 0.00047 -0.00443 -0.00396 2.85972 R33 2.06864 -0.00021 0.00059 -0.00076 -0.00017 2.06847 R34 2.06587 0.00024 -0.00168 0.00021 -0.00148 2.06439 R35 2.92538 -0.00071 -0.00429 -0.00349 -0.00740 2.91798 R36 2.06704 0.00026 -0.00028 -0.00015 -0.00043 2.06661 R37 2.91369 -0.00111 0.00672 -0.00053 0.00574 2.91943 R38 2.07528 0.00022 -0.00223 -0.00064 -0.00287 2.07241 R39 2.93031 -0.00018 -0.00266 -0.00410 -0.00665 2.92366 R40 2.07672 -0.00092 0.00190 -0.00213 -0.00022 2.07650 R41 2.05952 -0.00017 0.00169 0.00100 0.00269 2.06221 R42 2.75134 -0.00081 0.00191 -0.00032 0.00161 2.75295 R43 2.54948 0.00023 0.00006 0.00062 0.00070 2.55018 R44 2.05006 -0.00018 0.00059 -0.00036 0.00023 2.05029 R45 2.04452 -0.00021 -0.00001 -0.00051 -0.00052 2.04400 A1 1.76972 -0.00055 0.01431 0.00596 0.02028 1.79000 A2 1.80001 -0.00126 -0.00034 0.00334 0.00295 1.80297 A3 1.99900 0.00053 -0.01044 -0.00077 -0.01121 1.98780 A4 1.82032 0.00200 -0.00082 -0.00145 -0.00233 1.81799 A5 1.96642 -0.00143 -0.00053 -0.00538 -0.00587 1.96055 A6 2.07376 0.00065 0.00058 -0.00031 0.00023 2.07399 A7 1.71615 -0.00043 -0.00711 -0.00587 -0.01301 1.70315 A8 1.80350 0.00040 -0.00186 -0.00074 -0.00253 1.80097 A9 1.97260 0.00013 -0.00076 0.00255 0.00169 1.97429 A10 1.80016 0.00027 0.01041 0.00829 0.01868 1.81884 A11 2.05453 -0.00035 -0.00474 -0.00671 -0.01157 2.04296 A12 2.06851 -0.00001 0.00304 0.00190 0.00494 2.07345 A13 1.84155 -0.00137 0.00923 0.00450 0.01372 1.85527 A14 1.80204 0.00004 -0.00077 0.00319 0.00244 1.80447 A15 1.93691 0.00172 -0.00979 -0.00799 -0.01784 1.91906 A16 1.75052 0.00053 -0.00678 -0.00273 -0.00949 1.74103 A17 2.05208 -0.00032 0.00604 0.00760 0.01368 2.06576 A18 2.05128 -0.00077 0.00262 -0.00370 -0.00111 2.05017 A19 2.14937 0.00185 0.00178 -0.00517 -0.00339 2.14597 A20 2.17303 0.00161 -0.00443 -0.02845 -0.03288 2.14015 A21 2.09337 -0.00087 0.00186 -0.00549 -0.00363 2.08974 A22 1.93007 -0.00027 0.00099 -0.00909 -0.00810 1.92197 A23 1.92066 0.00060 -0.00572 -0.00176 -0.00748 1.91317 A24 1.96526 -0.00011 0.00868 0.00315 0.01183 1.97709 A25 1.94417 0.00007 -0.00271 -0.00109 -0.00380 1.94038 A26 1.83726 0.00057 -0.00897 0.01275 0.00378 1.84104 A27 1.89940 -0.00029 -0.00358 0.00267 -0.00091 1.89849 A28 1.94878 -0.00014 0.00736 0.00161 0.00654 1.95531 A29 2.07401 0.00260 0.00593 0.00313 0.00890 2.08291 A30 2.09416 -0.00214 -0.00392 -0.00184 -0.00597 2.08819 A31 2.10665 -0.00042 0.00006 0.00110 0.00085 2.10750 A32 2.24575 0.00026 -0.00046 -0.00023 -0.00080 2.24496 A33 2.00989 -0.00018 -0.00045 -0.00052 -0.00092 2.00898 A34 2.02751 -0.00008 0.00090 0.00074 0.00169 2.02920 A35 1.89482 -0.00041 -0.00285 -0.00206 -0.00490 1.88992 A36 1.90343 0.00046 -0.00436 0.00392 -0.00043 1.90300 A37 1.90961 -0.00003 -0.00072 -0.00215 -0.00285 1.90676 A38 1.92028 -0.00037 0.00549 -0.00142 0.00405 1.92433 A39 1.91495 0.00035 0.00309 0.00233 0.00540 1.92035 A40 1.92047 -0.00001 -0.00072 -0.00064 -0.00140 1.91907 A41 1.92025 -0.00058 0.01100 -0.00249 0.00885 1.92910 A42 1.88611 -0.00025 0.00259 0.00280 0.00460 1.89071 A43 1.91701 0.00029 -0.00332 0.00058 -0.00255 1.91446 A44 2.01788 0.00164 -0.00500 -0.00031 -0.00488 2.01300 A45 1.84122 -0.00104 -0.00432 -0.00498 -0.00944 1.83178 A46 1.87949 -0.00008 -0.00151 0.00444 0.00284 1.88233 A47 1.92435 -0.00016 0.00368 -0.00589 -0.00181 1.92254 A48 1.86736 0.00008 0.00114 0.00242 0.00201 1.86937 A49 1.90901 -0.00002 -0.01410 -0.00178 -0.01540 1.89361 A50 1.96176 -0.00010 0.00779 -0.00309 0.00537 1.96713 A51 1.91099 -0.00002 -0.00014 0.00055 -0.00006 1.91093 A52 1.88920 0.00024 0.00108 0.00804 0.00931 1.89852 A53 1.88976 -0.00107 -0.00210 -0.00515 -0.00748 1.88228 A54 1.92501 -0.00012 0.00555 0.00108 0.00684 1.93185 A55 1.93138 0.00056 -0.00751 0.00231 -0.00534 1.92604 A56 1.81142 0.00063 0.00533 0.00078 0.00553 1.81694 A57 1.93987 0.00015 -0.00186 0.00387 0.00248 1.94235 A58 1.96196 -0.00020 0.00140 -0.00312 -0.00156 1.96040 A59 1.91119 -0.00060 0.00684 -0.00468 0.00301 1.91420 A60 1.93719 0.00059 -0.00440 0.00284 -0.00141 1.93579 A61 1.94180 0.00016 -0.00354 0.00261 -0.00124 1.94056 A62 1.80172 -0.00020 0.00795 0.00378 0.01022 1.81194 A63 1.94583 0.00025 -0.00947 -0.00251 -0.01194 1.93390 A64 1.92170 -0.00022 0.00334 -0.00204 0.00195 1.92365 A65 2.14568 0.00083 -0.00053 0.00026 -0.00023 2.14545 A66 2.14127 -0.00092 -0.00029 -0.00085 -0.00111 2.14016 A67 1.99605 0.00009 0.00107 0.00049 0.00142 1.99747 A68 2.10214 -0.00001 0.00092 -0.00020 0.00076 2.10290 A69 2.21715 0.00021 -0.00039 0.00046 0.00010 2.21725 A70 1.96389 -0.00020 -0.00051 -0.00027 -0.00086 1.96303 A71 2.15694 0.00042 0.00092 0.00008 0.00094 2.15788 A72 1.99733 -0.00007 0.00179 0.00122 0.00304 2.00037 A73 2.12888 -0.00035 -0.00273 -0.00129 -0.00400 2.12488 A74 2.09553 -0.00012 0.00002 -0.00037 -0.00041 2.09512 A75 2.06516 0.00014 -0.00008 0.00036 0.00029 2.06545 A76 2.12247 -0.00001 0.00003 0.00001 0.00006 2.12253 D1 -2.12864 0.00226 0.11508 0.18630 0.30147 -1.82717 D2 2.27307 0.00065 0.11165 0.18504 0.29668 2.56974 D3 -0.00610 0.00044 0.11856 0.18331 0.30180 0.29570 D4 -2.65449 -0.00124 -0.04648 -0.15776 -0.20425 -2.85873 D5 -0.78887 -0.00218 -0.04243 -0.15264 -0.19506 -0.98393 D6 1.48361 -0.00080 -0.04268 -0.15784 -0.20051 1.28309 D7 2.60743 -0.00044 -0.01548 -0.03099 -0.04647 2.56097 D8 0.76442 -0.00006 -0.03054 -0.03807 -0.06860 0.69582 D9 -1.44254 -0.00035 -0.02952 -0.02931 -0.05884 -1.50138 D10 -2.57954 -0.00027 -0.04077 -0.13790 -0.17867 -2.75821 D11 -0.73448 -0.00002 -0.03229 -0.13104 -0.16333 -0.89781 D12 1.52278 0.00036 -0.03032 -0.12751 -0.15784 1.36494 D13 -2.57993 0.00041 -0.01220 0.06830 0.05594 -2.52398 D14 1.85542 0.00005 -0.01055 0.06893 0.05841 1.91383 D15 -0.45831 0.00009 -0.02060 0.06397 0.04351 -0.41480 D16 1.06134 -0.00022 -0.11121 -0.07159 -0.18279 0.87855 D17 2.84186 -0.00048 -0.11627 -0.07565 -0.19201 2.64986 D18 -1.13579 -0.00073 -0.11072 -0.07565 -0.18629 -1.32208 D19 -1.90748 -0.00007 0.07632 0.14608 0.22248 -1.68500 D20 2.54608 -0.00022 0.08101 0.14650 0.22755 2.77363 D21 0.33325 -0.00031 0.08406 0.15357 0.23752 0.57077 D22 1.43847 -0.00048 -0.07622 -0.04560 -0.12171 1.31676 D23 -2.97742 -0.00063 -0.07680 -0.04189 -0.11870 -3.09612 D24 -0.73166 -0.00140 -0.07497 -0.04399 -0.11904 -0.85070 D25 -2.00855 -0.00075 0.02718 0.09227 0.11945 -1.88910 D26 2.37595 0.00052 0.01969 0.08747 0.10718 2.48313 D27 0.12968 0.00101 0.01563 0.08220 0.09782 0.22750 D28 2.87071 -0.00034 -0.02385 -0.03802 -0.06187 2.80883 D29 0.77840 0.00008 -0.02624 -0.03739 -0.06362 0.71478 D30 -1.32300 -0.00018 -0.02224 -0.03769 -0.05993 -1.38292 D31 -2.35778 -0.00046 -0.03283 0.07868 0.04626 -2.31152 D32 -0.38668 -0.00035 -0.02481 0.07738 0.05225 -0.33443 D33 1.79536 -0.00030 -0.02438 0.07580 0.05132 1.84668 D34 -2.41145 -0.00079 0.05415 -0.12203 -0.06843 -2.47987 D35 1.89381 -0.00053 0.04311 -0.12547 -0.08171 1.81210 D36 -0.25259 -0.00079 0.04450 -0.12672 -0.08233 -0.33492 D37 -2.23848 -0.00176 0.03069 0.03911 0.06999 -2.16849 D38 -0.02058 -0.00026 0.03363 0.03898 0.07319 0.05261 D39 2.02530 -0.00033 0.03148 0.04623 0.07782 2.10311 D40 2.42748 -0.00006 -0.04261 -0.05061 -0.09332 2.33416 D41 0.28919 0.00012 -0.05499 -0.04485 -0.10007 0.18912 D42 -1.75340 -0.00020 -0.04947 -0.05476 -0.10412 -1.85752 D43 1.11855 0.00062 -0.00311 0.02510 0.02177 1.14032 D44 -1.02359 0.00021 -0.01169 0.02360 0.01213 -1.01146 D45 -3.09795 0.00008 -0.00381 0.02170 0.01791 -3.08004 D46 -1.88538 0.00041 -0.01915 0.00545 -0.01394 -1.89932 D47 2.25566 -0.00001 -0.02774 0.00394 -0.02358 2.23208 D48 0.18130 -0.00013 -0.01985 0.00205 -0.01780 0.16350 D49 0.10013 0.00009 -0.00634 0.00177 -0.00471 0.09542 D50 -3.06173 0.00023 0.00406 -0.00367 0.00022 -3.06151 D51 3.10304 0.00016 0.00947 0.02133 0.03086 3.13390 D52 -0.05881 0.00030 0.01987 0.01590 0.03579 -0.02302 D53 3.05918 0.00022 0.00569 0.00730 0.01282 3.07201 D54 -0.09176 0.00023 0.00312 0.00823 0.01119 -0.08057 D55 0.05786 -0.00023 -0.01117 -0.01289 -0.02403 0.03383 D56 -3.09308 -0.00022 -0.01374 -0.01195 -0.02566 -3.11874 D57 -3.13501 0.00002 -0.00456 -0.01570 -0.02031 3.12787 D58 0.02679 -0.00015 -0.01493 -0.01029 -0.02524 0.00155 D59 -0.00135 -0.00004 -0.00695 -0.01648 -0.02346 -0.02481 D60 -3.12274 -0.00020 -0.01731 -0.01107 -0.02838 3.13207 D61 -3.13369 -0.00006 0.00465 -0.00601 -0.00136 -3.13505 D62 0.00942 -0.00006 0.00021 0.00051 0.00073 0.01015 D63 0.01590 0.00000 0.00706 -0.00521 0.00183 0.01773 D64 -3.12417 0.00000 0.00262 0.00131 0.00392 -3.12025 D65 1.20753 -0.00009 -0.00905 -0.01495 -0.02340 1.18413 D66 -2.99387 -0.00017 -0.00011 -0.01791 -0.01857 -3.01243 D67 -0.89359 0.00005 0.00618 -0.00940 -0.00327 -0.89685 D68 -2.99389 0.00001 -0.01284 -0.01226 -0.02452 -3.01840 D69 -0.91210 -0.00007 -0.00390 -0.01523 -0.01969 -0.93179 D70 1.18818 0.00015 0.00239 -0.00671 -0.00438 1.18380 D71 -0.87861 -0.00001 -0.00828 -0.01247 -0.02014 -0.89875 D72 1.20318 -0.00009 0.00065 -0.01543 -0.01531 1.18787 D73 -2.97973 0.00013 0.00694 -0.00692 -0.00001 -2.97974 D74 1.79477 0.00005 0.00776 -0.01798 -0.01041 1.78436 D75 -0.25081 0.00035 -0.00029 -0.01731 -0.01762 -0.26843 D76 -2.36359 0.00014 -0.00417 -0.01607 -0.02039 -2.38397 D77 -2.32830 0.00025 0.02076 -0.01925 0.00144 -2.32686 D78 1.90931 0.00056 0.01271 -0.01858 -0.00577 1.90354 D79 -0.20347 0.00034 0.00883 -0.01735 -0.00854 -0.21201 D80 -0.27517 -0.00012 0.01111 -0.02260 -0.01145 -0.28662 D81 -2.32075 0.00018 0.00307 -0.02193 -0.01866 -2.33940 D82 1.84966 -0.00003 -0.00082 -0.02070 -0.02143 1.82824 D83 -2.49299 -0.00006 0.05016 0.02818 0.07833 -2.41465 D84 -0.42871 0.00024 0.05231 0.03131 0.08357 -0.34514 D85 1.63371 -0.00001 0.05632 0.02987 0.08593 1.71965 D86 1.67543 0.00015 0.04020 0.03575 0.07596 1.75139 D87 -2.54347 0.00045 0.04235 0.03888 0.08120 -2.46228 D88 -0.48105 0.00020 0.04636 0.03744 0.08356 -0.39749 D89 -0.43739 0.00008 0.03477 0.03155 0.06615 -0.37124 D90 1.62689 0.00038 0.03692 0.03468 0.07139 1.69828 D91 -2.59387 0.00013 0.04093 0.03325 0.07374 -2.52013 D92 0.42645 0.00023 -0.02200 -0.00509 -0.02717 0.39928 D93 -1.61960 0.00076 -0.03234 -0.00303 -0.03572 -1.65532 D94 2.58439 0.00069 -0.02724 -0.00122 -0.02836 2.55603 D95 2.44728 -0.00074 -0.01916 -0.01015 -0.02978 2.41750 D96 0.40123 -0.00020 -0.02949 -0.00809 -0.03833 0.36291 D97 -1.67796 -0.00027 -0.02440 -0.00628 -0.03097 -1.70893 D98 -1.73804 -0.00027 -0.01738 -0.00664 -0.02418 -1.76222 D99 2.49910 0.00027 -0.02772 -0.00458 -0.03273 2.46637 D100 0.41990 0.00019 -0.02262 -0.00277 -0.02537 0.39453 D101 3.12833 0.00014 0.00535 0.01101 0.01636 -3.13849 D102 -0.02112 0.00013 -0.00028 0.01056 0.01026 -0.01086 D103 -0.01490 0.00014 0.01015 0.00397 0.01411 -0.00079 D104 3.11883 0.00013 0.00452 0.00352 0.00801 3.12684 D105 -0.01752 -0.00001 -0.00509 0.00210 -0.00304 -0.02056 D106 3.13220 -0.00000 0.00072 0.00256 0.00326 3.13546 D107 3.13411 -0.00002 -0.00235 0.00109 -0.00134 3.13277 D108 0.00064 -0.00001 0.00346 0.00155 0.00497 0.00561 Item Value Threshold Converged? Maximum Force 0.002812 0.002500 NO RMS Force 0.000733 0.001667 YES Maximum Displacement 1.541521 0.010000 NO RMS Displacement 0.294598 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.881025 0.000000 3 P 2.869694 5.322614 0.000000 4 O 1.597313 1.681364 4.078455 0.000000 5 O 1.647657 3.737079 1.623605 2.531952 0.000000 6 O 3.976199 1.588945 6.478574 2.461068 4.874847 7 O 1.582863 4.036138 3.220329 2.494063 2.548826 8 O 3.179275 1.595801 5.856897 2.568628 4.448798 9 O 3.673829 5.815666 1.591905 4.932707 2.573135 10 O 4.075736 6.121235 1.588991 4.909969 2.521067 11 O 9.150726 7.054587 11.224605 7.574689 9.711772 12 O 7.890849 5.657499 9.658937 6.322602 8.140702 13 O 6.638957 4.465425 9.137059 5.128181 7.573067 14 O 1.487090 3.141281 3.497166 2.585917 2.605413 15 O 3.561559 1.474585 5.371662 2.635965 3.846815 16 O 3.121167 5.932493 1.491179 4.490992 2.551900 17 O 8.319451 5.570530 10.829071 6.884953 9.210915 18 O 11.192356 8.882017 14.007586 10.032993 12.487693 19 N 8.710446 6.359482 11.340192 7.270981 9.763653 20 N 9.574647 7.040690 12.293179 8.275419 10.715840 21 C 5.295961 2.629936 7.613774 3.767190 5.990955 22 C 8.042595 5.808773 10.512997 6.524896 8.948026 23 C 6.212021 3.883325 8.473906 4.622459 6.883664 24 C 8.625875 6.256255 10.872653 7.041232 9.295400 25 C 7.594058 5.125790 9.701810 6.003236 8.114357 26 C 8.740981 6.154758 11.376725 7.335870 9.775245 27 C 10.360922 8.021788 13.152346 9.121311 11.609970 28 C 9.475323 7.339351 12.175417 8.119342 10.644052 29 C 10.255907 8.104666 13.034558 8.984453 11.513983 30 H 2.141047 4.872286 2.687497 3.314143 2.560592 31 H 2.702980 2.142286 5.254387 2.635496 4.005036 32 H 4.508285 6.661140 2.141787 5.303213 3.094972 33 H 3.588685 5.747611 2.169765 4.969449 2.905994 34 H 8.970473 6.923435 10.859932 7.394812 9.372332 35 H 8.476876 6.144291 10.146604 6.935732 8.637696 36 H 9.781861 7.166514 12.465272 8.533155 10.892921 37 H 5.376352 2.748947 7.389482 3.898178 5.786141 38 H 5.840706 3.031685 8.284316 4.420020 6.667929 39 H 8.463542 6.489390 10.900222 6.984004 9.387389 40 H 5.916674 3.983319 7.984629 4.336219 6.450986 41 H 9.508840 6.996424 11.787304 7.931587 10.191117 42 H 7.837250 5.157485 9.966020 6.287286 8.359842 43 H 9.585193 7.659073 12.225662 8.235968 10.735108 44 H 10.962042 8.965082 13.757639 9.747975 12.274797 6 7 8 9 10 6 O 0.000000 7 O 4.710746 0.000000 8 O 2.513236 4.216731 0.000000 9 O 7.194210 4.396851 6.173880 0.000000 10 O 7.141347 4.383527 6.955536 2.432308 0.000000 11 O 5.545453 9.416023 7.923579 12.198008 11.380600 12 O 4.474885 8.496156 6.848467 10.457607 9.663732 13 O 2.895186 6.964291 4.971197 10.008840 9.677160 14 O 4.487068 2.643310 2.794087 3.702026 4.902606 15 O 2.613511 4.959575 2.643527 5.597823 5.943377 16 O 6.948403 2.752308 6.242624 2.648186 2.633291 17 O 4.445621 9.058120 5.780921 11.341564 11.413108 18 O 7.867468 11.622862 8.349321 14.503462 14.913981 19 N 4.928246 9.061034 6.495844 12.104333 11.963334 20 N 5.947341 10.140692 6.798285 12.806959 13.064881 21 C 1.450881 6.116475 3.547258 8.241793 8.110698 22 C 4.256412 8.335523 6.268634 11.388767 10.995900 23 C 2.402667 6.744394 4.790709 9.294607 8.850700 24 C 4.772473 9.056318 6.988709 11.712419 11.164473 25 C 3.794914 8.213373 6.062337 10.452705 9.937167 26 C 4.920158 9.309993 6.186769 11.970067 12.039356 27 C 6.889635 10.765181 7.642366 13.727558 13.991438 28 C 5.921349 9.654932 7.296561 12.993912 12.873834 29 C 6.811758 10.467904 7.836743 13.765896 13.832245 30 H 5.639033 0.996635 5.071592 3.942687 3.868514 31 H 3.339561 3.808938 0.990627 5.451576 6.485480 32 H 7.538467 4.491761 7.515389 3.227799 0.972566 33 H 7.191939 4.347590 5.852236 0.973839 3.331059 34 H 5.502419 9.292288 7.958021 11.826751 10.895675 35 H 5.097933 9.198744 7.340374 10.843303 10.092730 36 H 6.242243 10.476608 6.853811 12.857985 13.255832 37 H 2.083035 6.360107 3.941093 7.928134 7.729703 38 H 2.084111 6.725989 3.512717 8.780912 8.896452 39 H 4.907455 8.562143 6.940040 11.887745 11.363266 40 H 2.576479 6.304933 5.087641 8.940403 8.242105 41 H 5.577376 10.016075 7.635625 12.549387 12.092102 42 H 4.008993 8.624546 5.991541 10.564991 10.246567 43 H 6.175091 9.604293 7.703610 13.157256 12.879358 44 H 7.679210 11.058767 8.621526 14.528041 14.592597 11 12 13 14 15 11 O 0.000000 12 O 2.611150 0.000000 13 O 3.195577 3.527915 0.000000 14 O 9.960358 8.681300 7.213073 0.000000 15 O 7.488163 5.640189 5.298266 3.707721 0.000000 16 O 11.645021 10.360951 9.441710 3.753790 6.304490 17 O 4.365472 4.273856 3.018529 8.472470 5.900251 18 O 7.480968 8.518650 6.118349 11.045347 9.601157 19 N 3.591032 4.765193 2.370100 9.050593 7.101765 20 N 5.648085 6.321581 4.210922 9.562531 7.630285 21 C 4.642173 3.353383 2.418600 5.744329 3.026392 22 C 2.393801 3.597015 1.404390 8.601451 6.528732 23 C 3.190646 2.431783 1.436014 6.872584 4.399042 24 C 1.416182 2.451968 2.391778 9.257832 6.666302 25 C 2.438687 1.428546 2.398749 8.220507 5.317616 26 C 4.405355 4.962898 2.989218 8.897476 6.715441 27 C 6.294889 7.383751 4.950568 10.342138 8.766479 28 C 4.395853 5.988915 3.353134 9.792125 8.228589 29 C 5.655959 7.155562 4.507436 10.408274 8.991787 30 H 10.273500 9.287604 7.919834 3.064036 5.637140 31 H 8.834307 7.694954 5.897391 1.946105 2.984951 32 H 11.515171 9.926751 9.922091 5.481029 6.616104 33 H 12.412927 10.751486 10.032149 3.253448 5.628118 34 H 0.976784 1.942850 3.583770 9.846904 7.211705 35 H 3.214147 0.966971 4.299680 9.197794 5.920529 36 H 6.352374 6.716790 4.877986 9.646030 7.617432 37 H 5.019939 3.161581 3.364134 5.851922 2.594572 38 H 4.991094 3.934544 2.612034 6.040361 3.397048 39 H 2.358061 4.167423 2.050182 9.120133 7.319158 40 H 3.270193 2.437930 2.064950 6.790696 4.522246 41 H 2.072562 3.074539 3.239700 10.041484 7.310371 42 H 3.308131 2.087678 2.980800 8.295241 5.165623 43 H 4.199066 6.103122 3.482130 10.031898 8.626925 44 H 6.401443 8.093073 5.368259 11.111843 9.928409 16 17 18 19 20 16 O 0.000000 17 O 11.370249 0.000000 18 O 14.209427 4.572555 0.000000 19 N 11.622090 2.305268 4.061965 0.000000 20 N 12.643222 2.285922 2.287999 2.335726 0.000000 21 C 8.227357 3.325664 7.318349 4.206740 5.189603 22 C 10.820822 2.802737 5.538623 1.479204 3.705086 23 C 8.974236 3.228354 7.141216 3.439004 5.022302 24 C 11.346701 2.951941 6.405571 2.554844 4.403295 25 C 10.318551 2.912025 7.135952 3.445699 4.928128 26 C 11.777208 1.224403 3.592433 1.397977 1.380022 27 C 13.369071 3.620877 1.218209 2.846729 1.414899 28 C 12.314828 3.547278 3.577332 1.382233 2.676866 29 C 13.147756 4.070243 2.396727 2.407957 2.387468 30 H 1.872966 10.022054 12.610884 10.044122 11.133750 31 H 5.592725 6.761677 9.186475 7.459144 7.726791 32 H 2.672420 11.857686 15.314349 12.248155 13.483630 33 H 2.860701 11.265347 14.197431 12.034146 12.601694 34 H 11.363292 4.764264 8.275790 4.361040 6.323978 35 H 10.948860 4.453228 8.799884 5.270935 6.577649 36 H 12.888451 2.473186 2.485866 3.241698 1.014421 37 H 8.179875 3.903193 8.164055 5.082801 5.968140 38 H 8.886036 2.563966 6.466252 3.813150 4.347593 39 H 11.093242 3.846028 5.918361 2.053973 4.388411 40 H 8.449777 4.312670 8.097031 4.265524 6.041456 41 H 12.305737 2.751006 5.982255 2.606804 4.034273 42 H 10.670999 2.337898 6.829810 3.598941 4.556622 43 H 12.281797 4.384295 4.508795 2.082524 3.759225 44 H 13.777260 5.151850 2.704182 3.389196 3.377949 21 22 23 24 25 21 C 0.000000 22 C 3.527254 0.000000 23 C 1.513298 2.355301 0.000000 24 C 3.702983 1.544129 2.433499 0.000000 25 C 2.545934 2.437662 1.544895 1.547133 0.000000 26 C 4.031681 2.483746 3.698867 3.099773 3.561313 27 C 6.303090 4.323140 6.002327 5.231343 6.005434 28 C 5.413165 2.474107 4.621712 3.663762 4.741042 29 C 6.333544 3.739596 5.749787 4.837146 5.846817 30 H 7.018414 9.286305 7.648299 9.965807 9.090703 31 H 4.453314 7.218074 5.693548 7.943265 6.986104 32 H 8.538940 11.219557 9.143374 11.406537 10.250188 33 H 8.290093 11.423562 9.414132 11.843621 10.619715 34 H 4.566656 3.088229 3.178562 1.923091 2.313219 35 H 3.858956 4.268166 3.187944 2.968585 1.965954 36 H 5.437158 4.503256 5.500747 5.033028 5.347304 37 H 1.094586 4.338874 2.152939 4.168943 2.744674 38 H 1.092430 3.526467 2.148447 3.819951 2.856699 39 H 4.383738 1.093601 3.092997 2.148378 3.255407 40 H 2.144783 2.980218 1.096672 2.978726 2.163353 41 H 4.389810 2.196319 3.333071 1.098835 2.211897 42 H 2.587851 3.001020 2.185214 2.179776 1.091276 43 H 5.785378 2.584722 4.802749 3.805361 5.000348 44 H 7.304227 4.599747 6.678190 5.732228 6.823776 26 27 28 29 30 26 C 0.000000 27 C 2.518766 0.000000 28 C 2.416805 2.431425 0.000000 29 C 2.845906 1.456798 1.349499 0.000000 30 H 10.297099 11.759934 10.635951 11.455444 0.000000 31 H 7.161487 8.528906 8.213778 8.724198 4.556425 32 H 12.428461 14.359686 13.106960 14.106483 3.881415 33 H 11.852267 13.482414 12.877819 13.570090 3.946777 34 H 5.019835 7.093325 5.283724 6.542572 10.105377 35 H 5.275030 7.717891 6.538642 7.625044 9.972617 36 H 2.030139 2.073956 3.691083 3.308768 11.458721 37 H 4.801836 7.174064 6.357820 7.281908 7.183021 38 H 3.328186 5.530807 5.025843 5.767255 7.654048 39 H 3.340153 4.711393 2.456240 3.805660 9.491438 40 H 4.718276 6.934500 5.318701 6.530804 7.153190 41 H 2.880289 4.880624 3.666515 4.650101 10.939173 42 H 3.282393 5.789319 4.970297 5.897549 9.509392 43 H 3.358987 3.433574 1.084967 2.130512 10.560967 44 H 3.927487 2.188215 2.126334 1.081639 12.033085 31 32 33 34 35 31 H 0.000000 32 H 7.076047 0.000000 33 H 5.032051 4.067553 0.000000 34 H 8.836633 11.028151 12.107481 0.000000 35 H 8.181533 10.407099 11.150533 2.535834 0.000000 36 H 7.754832 13.738300 12.620606 6.944559 6.860968 37 H 4.742118 8.211346 8.058567 4.744477 3.478385 38 H 4.477768 9.381467 8.728916 5.059961 4.306641 39 H 7.848336 11.499678 11.942190 3.182489 4.914160 40 H 5.893321 8.446271 9.147746 3.071182 3.327817 41 H 8.612317 12.376392 12.653835 2.591501 3.290049 42 H 6.927856 10.650270 10.685369 3.223726 2.160676 43 H 8.591122 13.032861 13.081735 5.124184 6.747451 44 H 9.468348 14.828379 14.309028 7.327761 8.595252 36 37 38 39 40 36 H 0.000000 37 H 6.107917 0.000000 38 H 4.477663 1.791002 0.000000 39 H 5.286825 5.204860 4.504328 0.000000 40 H 6.568967 2.533991 3.048620 3.413165 0.000000 41 H 4.590692 4.793451 4.284688 2.804494 4.005033 42 H 4.785479 2.640550 2.556166 3.976497 3.010733 43 H 4.772899 6.738143 5.583903 2.092020 5.302026 44 H 4.221978 8.281761 6.773743 4.465294 7.385817 41 42 43 44 41 H 0.000000 42 H 2.375535 0.000000 43 H 3.982481 5.438565 0.000000 44 H 5.562131 6.937706 2.487329 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.803302 -0.854839 0.468095 2 15 0 -1.288130 -0.455466 -0.879019 3 15 0 -6.453589 0.216201 0.215114 4 8 0 -2.390992 -0.118934 0.344674 5 8 0 -4.855448 0.298248 -0.059308 6 8 0 0.013739 0.077882 -0.140492 7 8 0 -4.046908 -0.915734 2.030913 8 8 0 -1.150101 -2.044113 -0.817962 9 8 0 -7.099702 -0.418438 -1.094059 10 8 0 -6.933189 1.721973 0.049199 11 8 0 4.272216 3.399452 1.118317 12 8 0 2.479085 3.763221 -0.744600 13 8 0 2.645778 0.656052 0.917900 14 8 0 -3.899021 -2.110979 -0.322087 15 8 0 -1.637543 0.178379 -2.163758 16 8 0 -6.711537 -0.447364 1.525365 17 8 0 4.226604 -0.052097 -1.554149 18 8 0 7.071172 -3.396474 -0.276717 19 7 0 4.873239 -0.110847 0.657789 20 7 0 5.639834 -1.710192 -0.862094 21 6 0 1.059615 0.729398 -0.906473 22 6 0 3.997130 1.023387 1.023836 23 6 0 1.915517 1.534160 0.047393 24 6 0 4.214327 2.316224 0.207912 25 6 0 2.952656 2.416917 -0.681844 26 6 0 4.861103 -0.589757 -0.655542 27 6 0 6.430991 -2.420311 0.071577 28 6 0 5.598819 -0.758890 1.639696 29 6 0 6.360818 -1.848663 1.409693 30 1 0 -5.020475 -0.838015 2.229426 31 1 0 -2.050719 -2.456662 -0.823693 32 1 0 -7.168862 2.112297 0.908262 33 1 0 -6.953758 -1.378379 -1.168731 34 1 0 3.680607 4.082971 0.748307 35 1 0 2.725710 4.140329 -1.600169 36 1 0 5.631480 -2.071382 -1.809998 37 1 0 0.599906 1.387588 -1.650497 38 1 0 1.667092 -0.029599 -1.404767 39 1 0 4.238997 1.241278 2.067861 40 1 0 1.273538 2.177567 0.661053 41 1 0 5.139002 2.264153 -0.383447 42 1 0 3.162054 2.025633 -1.678805 43 1 0 5.520066 -0.315348 2.626723 44 1 0 6.920103 -2.326974 2.202385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2918942 0.0481856 0.0448147 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3630.1539539972 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.16915332 A.U. after 15 cycles Convg = 0.3375D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006568756 RMS 0.000973561 Step number 26 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.23D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00187 0.00254 0.00300 0.00526 0.00725 Eigenvalues --- 0.01028 0.01298 0.01980 0.02352 0.02414 Eigenvalues --- 0.02544 0.02600 0.02628 0.02672 0.02788 Eigenvalues --- 0.02801 0.02848 0.03313 0.03710 0.04218 Eigenvalues --- 0.04480 0.04715 0.05049 0.05249 0.05291 Eigenvalues --- 0.05342 0.05442 0.05475 0.05478 0.05540 Eigenvalues --- 0.05734 0.05762 0.05982 0.06068 0.06572 Eigenvalues --- 0.06870 0.07687 0.07980 0.08659 0.11211 Eigenvalues --- 0.11646 0.13184 0.13826 0.14140 0.14303 Eigenvalues --- 0.14839 0.15093 0.15294 0.15585 0.15647 Eigenvalues --- 0.15931 0.15955 0.16002 0.16007 0.16073 Eigenvalues --- 0.16135 0.16262 0.16570 0.16855 0.16935 Eigenvalues --- 0.17521 0.17881 0.19152 0.20347 0.21001 Eigenvalues --- 0.21438 0.21756 0.22026 0.22073 0.22254 Eigenvalues --- 0.22457 0.22570 0.23082 0.23613 0.24122 Eigenvalues --- 0.24647 0.24964 0.25150 0.25431 0.26962 Eigenvalues --- 0.27991 0.28522 0.31620 0.33684 0.33901 Eigenvalues --- 0.34078 0.34308 0.34353 0.34732 0.37216 Eigenvalues --- 0.38066 0.38364 0.41151 0.42020 0.45604 Eigenvalues --- 0.48116 0.48500 0.49089 0.50998 0.51096 Eigenvalues --- 0.51410 0.51799 0.55035 0.55363 0.57543 Eigenvalues --- 0.60946 0.61054 0.62305 0.65351 0.76975 Eigenvalues --- 0.77041 0.77756 0.79527 0.91719 0.91810 Eigenvalues --- 0.93284 0.94528 0.94722 0.95713 0.97499 Eigenvalues --- 0.98519 0.98718 0.99964 1.00044 1.00253 Eigenvalues --- 1.046041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.773 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.90381 0.09619 Cosine: 0.974 > 0.970 Length: 1.027 GDIIS step was calculated using 2 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.06957907 RMS(Int)= 0.00113423 Iteration 2 RMS(Cart)= 0.00248283 RMS(Int)= 0.00001907 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00001903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001903 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01848 -0.00315 0.00067 -0.00458 -0.00391 3.01457 R2 3.11362 -0.00233 0.00012 -0.00188 -0.00176 3.11186 R3 2.99118 0.00099 0.00000 0.00345 0.00345 2.99463 R4 2.81019 -0.00123 -0.00098 0.00131 0.00034 2.81053 R5 3.17732 -0.00228 -0.00268 0.00453 0.00185 3.17916 R6 3.00267 0.00071 -0.00041 0.00375 0.00334 3.00601 R7 3.01563 0.00058 0.00063 -0.00057 0.00007 3.01569 R8 2.78656 -0.00109 -0.00025 0.00039 0.00014 2.78670 R9 3.06817 0.00131 -0.00067 0.00396 0.00329 3.07146 R10 3.00826 0.00008 0.00002 0.00135 0.00137 3.00964 R11 3.00276 0.00212 0.00000 0.00436 0.00437 3.00713 R12 2.81792 -0.00180 -0.00033 -0.00023 -0.00055 2.81737 R13 2.74177 0.00044 -0.00065 0.00380 0.00314 2.74491 R14 1.88337 -0.00357 -0.00074 -0.00166 -0.00239 1.88097 R15 1.87201 -0.00252 -0.00151 0.00186 0.00035 1.87236 R16 1.84029 -0.00033 -0.00014 0.00026 0.00011 1.84040 R17 1.83788 -0.00071 -0.00021 0.00037 0.00016 1.83805 R18 2.67620 -0.00209 -0.00106 0.00227 0.00121 2.67741 R19 1.84585 0.00034 0.00017 -0.00114 -0.00097 1.84489 R20 2.69956 0.00059 0.00035 -0.00240 -0.00205 2.69751 R21 1.82731 0.00141 0.00014 0.00235 0.00249 1.82980 R22 2.65391 0.00224 0.00150 0.00097 0.00245 2.65636 R23 2.71367 -0.00114 -0.00151 0.00428 0.00274 2.71641 R24 2.31379 0.00026 -0.00020 0.00084 0.00064 2.31443 R25 2.30208 0.00044 0.00004 0.00058 0.00062 2.30271 R26 2.79529 -0.00057 -0.00116 0.00047 -0.00070 2.79459 R27 2.64179 -0.00094 0.00036 -0.00252 -0.00215 2.63965 R28 2.61204 0.00014 0.00018 -0.00029 -0.00011 2.61193 R29 2.60786 -0.00109 -0.00012 -0.00052 -0.00064 2.60722 R30 2.67377 -0.00032 -0.00018 0.00011 -0.00007 2.67370 R31 1.91698 -0.00012 0.00003 -0.00027 -0.00025 1.91673 R32 2.85972 0.00035 0.00038 -0.00142 -0.00104 2.85868 R33 2.06847 -0.00019 0.00002 -0.00078 -0.00076 2.06771 R34 2.06439 0.00019 0.00014 0.00016 0.00030 2.06470 R35 2.91798 0.00010 0.00071 -0.00116 -0.00044 2.91754 R36 2.06661 0.00014 0.00004 0.00064 0.00068 2.06729 R37 2.91943 -0.00182 -0.00055 -0.00537 -0.00591 2.91351 R38 2.07241 0.00058 0.00028 0.00061 0.00089 2.07330 R39 2.92366 0.00206 0.00064 0.00138 0.00204 2.92570 R40 2.07650 -0.00112 0.00002 -0.00375 -0.00372 2.07277 R41 2.06221 -0.00078 -0.00026 0.00039 0.00013 2.06234 R42 2.75295 -0.00134 -0.00015 -0.00153 -0.00169 2.75126 R43 2.55018 0.00014 -0.00007 0.00072 0.00065 2.55083 R44 2.05029 -0.00029 -0.00002 -0.00042 -0.00045 2.04984 R45 2.04400 -0.00003 0.00005 -0.00027 -0.00022 2.04378 A1 1.79000 0.00100 -0.00195 0.00700 0.00506 1.79506 A2 1.80297 -0.00018 -0.00028 -0.00410 -0.00440 1.79857 A3 1.98780 -0.00027 0.00108 -0.00453 -0.00346 1.98434 A4 1.81799 -0.00024 0.00022 0.00495 0.00518 1.82318 A5 1.96055 -0.00026 0.00056 -0.00377 -0.00321 1.95734 A6 2.07399 0.00009 -0.00002 0.00188 0.00185 2.07584 A7 1.70315 0.00158 0.00125 0.00282 0.00408 1.70723 A8 1.80097 -0.00233 0.00024 -0.01267 -0.01245 1.78852 A9 1.97429 0.00023 -0.00016 0.00382 0.00362 1.97791 A10 1.81884 -0.00005 -0.00180 0.00689 0.00511 1.82395 A11 2.04296 0.00080 0.00111 0.00190 0.00301 2.04597 A12 2.07345 -0.00025 -0.00048 -0.00318 -0.00367 2.06977 A13 1.85527 -0.00200 -0.00132 -0.00815 -0.00948 1.84579 A14 1.80447 0.00068 -0.00023 0.00370 0.00348 1.80796 A15 1.91906 -0.00015 0.00172 -0.00173 -0.00001 1.91905 A16 1.74103 0.00123 0.00091 0.00412 0.00504 1.74607 A17 2.06576 0.00031 -0.00132 0.00303 0.00170 2.06745 A18 2.05017 -0.00013 0.00011 -0.00120 -0.00110 2.04907 A19 2.14597 -0.00379 0.00033 -0.00653 -0.00620 2.13977 A20 2.14015 -0.00657 0.00316 -0.02513 -0.02197 2.11818 A21 2.08974 0.00002 0.00035 -0.00130 -0.00095 2.08879 A22 1.92197 -0.00116 0.00078 -0.00864 -0.00786 1.91411 A23 1.91317 0.00146 0.00072 0.00832 0.00904 1.92221 A24 1.97709 -0.00170 -0.00114 -0.00557 -0.00671 1.97038 A25 1.94038 0.00030 0.00037 -0.00068 -0.00032 1.94006 A26 1.84104 -0.00066 -0.00036 -0.00245 -0.00281 1.83823 A27 1.89849 -0.00048 0.00009 -0.00473 -0.00465 1.89384 A28 1.95531 0.00052 -0.00063 -0.00035 -0.00116 1.95415 A29 2.08291 0.00024 -0.00086 0.00422 0.00336 2.08627 A30 2.08819 0.00022 0.00057 -0.00205 -0.00148 2.08671 A31 2.10750 -0.00046 -0.00008 -0.00068 -0.00077 2.10673 A32 2.24496 0.00029 0.00008 0.00059 0.00066 2.24562 A33 2.00898 -0.00005 0.00009 -0.00066 -0.00057 2.00841 A34 2.02920 -0.00024 -0.00016 0.00005 -0.00011 2.02909 A35 1.88992 0.00009 0.00047 -0.00285 -0.00238 1.88754 A36 1.90300 0.00035 0.00004 0.00295 0.00299 1.90599 A37 1.90676 -0.00007 0.00027 -0.00077 -0.00050 1.90626 A38 1.92433 -0.00060 -0.00039 -0.00229 -0.00268 1.92165 A39 1.92035 0.00006 -0.00052 0.00325 0.00274 1.92309 A40 1.91907 0.00018 0.00013 -0.00032 -0.00018 1.91889 A41 1.92910 -0.00025 -0.00085 -0.00087 -0.00173 1.92737 A42 1.89071 -0.00116 -0.00044 -0.00038 -0.00089 1.88982 A43 1.91446 0.00041 0.00025 0.00016 0.00042 1.91488 A44 2.01300 0.00181 0.00047 0.00878 0.00928 2.02228 A45 1.83178 -0.00072 0.00091 -0.00536 -0.00446 1.82732 A46 1.88233 -0.00008 -0.00027 -0.00274 -0.00299 1.87934 A47 1.92254 -0.00011 0.00017 -0.00209 -0.00189 1.92065 A48 1.86937 0.00057 -0.00019 -0.00356 -0.00383 1.86554 A49 1.89361 0.00026 0.00148 0.00275 0.00424 1.89785 A50 1.96713 -0.00088 -0.00052 -0.00200 -0.00250 1.96463 A51 1.91093 0.00009 0.00001 -0.00158 -0.00158 1.90936 A52 1.89852 0.00012 -0.00090 0.00675 0.00587 1.90438 A53 1.88228 -0.00020 0.00072 -0.00894 -0.00821 1.87407 A54 1.93185 -0.00064 -0.00066 -0.00541 -0.00610 1.92575 A55 1.92604 0.00043 0.00051 0.00530 0.00583 1.93187 A56 1.81694 0.00008 -0.00053 0.00052 -0.00009 1.81686 A57 1.94235 0.00025 -0.00024 0.00763 0.00740 1.94975 A58 1.96040 0.00003 0.00015 0.00017 0.00034 1.96074 A59 1.91420 -0.00145 -0.00029 -0.00820 -0.00849 1.90571 A60 1.93579 0.00129 0.00014 0.01133 0.01149 1.94728 A61 1.94056 -0.00002 0.00012 0.00041 0.00049 1.94104 A62 1.81194 -0.00007 -0.00098 0.00037 -0.00063 1.81131 A63 1.93390 0.00070 0.00115 -0.00275 -0.00159 1.93230 A64 1.92365 -0.00045 -0.00019 -0.00119 -0.00140 1.92225 A65 2.14545 0.00021 0.00002 0.00041 0.00043 2.14588 A66 2.14016 -0.00045 0.00011 -0.00090 -0.00080 2.13936 A67 1.99747 0.00025 -0.00014 0.00056 0.00042 1.99789 A68 2.10290 -0.00026 -0.00007 -0.00032 -0.00039 2.10251 A69 2.21725 0.00034 -0.00001 0.00099 0.00099 2.21824 A70 1.96303 -0.00008 0.00008 -0.00067 -0.00059 1.96243 A71 2.15788 0.00010 -0.00009 0.00087 0.00077 2.15865 A72 2.00037 -0.00025 -0.00029 0.00027 -0.00002 2.00035 A73 2.12488 0.00015 0.00038 -0.00111 -0.00072 2.12416 A74 2.09512 -0.00009 0.00004 -0.00033 -0.00029 2.09483 A75 2.06545 0.00008 -0.00003 0.00064 0.00062 2.06607 A76 2.12253 0.00002 -0.00001 -0.00033 -0.00033 2.12220 D1 -1.82717 0.00088 -0.02900 0.08903 0.06002 -1.76715 D2 2.56974 0.00087 -0.02854 0.08273 0.05421 2.62395 D3 0.29570 0.00108 -0.02903 0.08662 0.05758 0.35328 D4 -2.85873 0.00071 0.01965 -0.04783 -0.02819 -2.88692 D5 -0.98393 0.00078 0.01876 -0.04836 -0.02958 -1.01352 D6 1.28309 0.00054 0.01929 -0.04480 -0.02552 1.25758 D7 2.56097 0.00121 0.00447 0.00881 0.01328 2.57425 D8 0.69582 0.00027 0.00660 0.00102 0.00762 0.70344 D9 -1.50138 0.00077 0.00566 0.00048 0.00613 -1.49525 D10 -2.75821 0.00223 0.01719 -0.00845 0.00876 -2.74946 D11 -0.89781 0.00215 0.01571 -0.00307 0.01263 -0.88518 D12 1.36494 0.00024 0.01518 -0.01408 0.00109 1.36603 D13 -2.52398 -0.00087 -0.00538 0.02829 0.02292 -2.50106 D14 1.91383 0.00111 -0.00562 0.03934 0.03372 1.94755 D15 -0.41480 0.00083 -0.00419 0.03570 0.03150 -0.38330 D16 0.87855 -0.00022 0.01758 -0.01094 0.00669 0.88524 D17 2.64986 0.00075 0.01847 -0.00979 0.00868 2.65853 D18 -1.32208 0.00162 0.01792 -0.00305 0.01483 -1.30725 D19 -1.68500 0.00135 -0.02140 0.05861 0.03719 -1.64781 D20 2.77363 0.00041 -0.02189 0.05539 0.03351 2.80714 D21 0.57077 0.00023 -0.02285 0.05549 0.03266 0.60343 D22 1.31676 -0.00175 0.01171 -0.03474 -0.02303 1.29373 D23 -3.09612 -0.00112 0.01142 -0.03148 -0.02007 -3.11619 D24 -0.85070 -0.00007 0.01145 -0.02766 -0.01620 -0.86690 D25 -1.88910 -0.00032 -0.01149 0.03351 0.02203 -1.86707 D26 2.48313 0.00124 -0.01031 0.03989 0.02958 2.51271 D27 0.22750 -0.00008 -0.00941 0.03339 0.02398 0.25147 D28 2.80883 -0.00024 0.00595 -0.01798 -0.01203 2.79680 D29 0.71478 0.00022 0.00612 -0.01525 -0.00913 0.70565 D30 -1.38292 -0.00016 0.00576 -0.01618 -0.01042 -1.39335 D31 -2.31152 -0.00008 -0.00445 -0.02103 -0.02550 -2.33701 D32 -0.33443 -0.00042 -0.00503 -0.02810 -0.03312 -0.36755 D33 1.84668 -0.00052 -0.00494 -0.02795 -0.03288 1.81380 D34 -2.47987 -0.00050 0.00658 -0.10319 -0.09665 -2.57652 D35 1.81210 -0.00030 0.00786 -0.10527 -0.09737 1.71473 D36 -0.33492 -0.00062 0.00792 -0.11208 -0.10417 -0.43909 D37 -2.16849 -0.00146 -0.00673 -0.04116 -0.04788 -2.21637 D38 0.05261 -0.00016 -0.00704 -0.03083 -0.03787 0.01474 D39 2.10311 -0.00069 -0.00749 -0.03426 -0.04174 2.06138 D40 2.33416 -0.00042 0.00898 0.02629 0.03528 2.36944 D41 0.18912 0.00037 0.00963 0.03227 0.04188 0.23099 D42 -1.85752 -0.00022 0.01002 0.02481 0.03483 -1.82269 D43 1.14032 0.00002 -0.00209 0.03666 0.03455 1.17487 D44 -1.01146 0.00041 -0.00117 0.03122 0.03007 -0.98139 D45 -3.08004 -0.00002 -0.00172 0.03336 0.03166 -3.04839 D46 -1.89932 0.00005 0.00134 0.02015 0.02146 -1.87786 D47 2.23208 0.00044 0.00227 0.01471 0.01699 2.24907 D48 0.16350 0.00001 0.00171 0.01685 0.01857 0.18207 D49 0.09542 -0.00012 0.00045 -0.00574 -0.00529 0.09012 D50 -3.06151 -0.00006 -0.00002 -0.00087 -0.00090 -3.06241 D51 3.13390 -0.00011 -0.00297 0.01088 0.00790 -3.14138 D52 -0.02302 -0.00005 -0.00344 0.01575 0.01230 -0.01072 D53 3.07201 0.00001 -0.00123 0.00455 0.00331 3.07531 D54 -0.08057 0.00011 -0.00108 0.00797 0.00688 -0.07368 D55 0.03383 -0.00000 0.00231 -0.01249 -0.01018 0.02365 D56 -3.11874 0.00010 0.00247 -0.00907 -0.00660 -3.12534 D57 3.12787 0.00017 0.00195 -0.00190 0.00005 3.12792 D58 0.00155 0.00010 0.00243 -0.00676 -0.00434 -0.00279 D59 -0.02481 0.00026 0.00226 -0.00410 -0.00185 -0.02665 D60 3.13207 0.00019 0.00273 -0.00896 -0.00624 3.12583 D61 -3.13505 0.00003 0.00013 -0.00335 -0.00323 -3.13828 D62 0.01015 -0.00008 -0.00007 -0.00573 -0.00580 0.00435 D63 0.01773 -0.00007 -0.00018 -0.00113 -0.00131 0.01642 D64 -3.12025 -0.00017 -0.00038 -0.00350 -0.00388 -3.12413 D65 1.18413 0.00006 0.00225 0.01044 0.01271 1.19684 D66 -3.01243 0.00013 0.00179 0.00317 0.00494 -3.00750 D67 -0.89685 -0.00025 0.00031 0.00932 0.00963 -0.88723 D68 -3.01840 0.00019 0.00236 0.01096 0.01334 -3.00507 D69 -0.93179 0.00026 0.00189 0.00369 0.00557 -0.92622 D70 1.18380 -0.00012 0.00042 0.00983 0.01026 1.19405 D71 -0.89875 0.00006 0.00194 0.01120 0.01315 -0.88560 D72 1.18787 0.00013 0.00147 0.00392 0.00538 1.19325 D73 -2.97974 -0.00024 0.00000 0.01007 0.01007 -2.96967 D74 1.78436 -0.00055 0.00100 0.00681 0.00782 1.79218 D75 -0.26843 0.00023 0.00169 0.01678 0.01848 -0.24994 D76 -2.38397 0.00000 0.00196 0.01222 0.01418 -2.36979 D77 -2.32686 -0.00050 -0.00014 0.01172 0.01160 -2.31526 D78 1.90354 0.00028 0.00056 0.02169 0.02226 1.92580 D79 -0.21201 0.00006 0.00082 0.01713 0.01796 -0.19405 D80 -0.28662 -0.00037 0.00110 0.00835 0.00946 -0.27715 D81 -2.33940 0.00041 0.00179 0.01832 0.02013 -2.31928 D82 1.82824 0.00019 0.00206 0.01376 0.01582 1.84406 D83 -2.41465 -0.00097 -0.00754 -0.02927 -0.03677 -2.45143 D84 -0.34514 -0.00020 -0.00804 -0.01978 -0.02779 -0.37292 D85 1.71965 -0.00043 -0.00827 -0.02231 -0.03055 1.68909 D86 1.75139 -0.00068 -0.00731 -0.02303 -0.03034 1.72105 D87 -2.46228 0.00009 -0.00781 -0.01354 -0.02135 -2.48362 D88 -0.39749 -0.00013 -0.00804 -0.01607 -0.02411 -0.42161 D89 -0.37124 -0.00029 -0.00636 -0.02444 -0.03080 -0.40204 D90 1.69828 0.00048 -0.00687 -0.01495 -0.02181 1.67646 D91 -2.52013 0.00025 -0.00709 -0.01748 -0.02458 -2.54471 D92 0.39928 -0.00048 0.00261 0.01152 0.01413 0.41341 D93 -1.65532 0.00063 0.00344 0.01550 0.01895 -1.63637 D94 2.55603 0.00007 0.00273 0.01909 0.02183 2.57786 D95 2.41750 -0.00097 0.00286 -0.00109 0.00179 2.41929 D96 0.36291 0.00015 0.00369 0.00289 0.00660 0.36951 D97 -1.70893 -0.00041 0.00298 0.00648 0.00949 -1.69944 D98 -1.76222 -0.00060 0.00233 0.00853 0.01085 -1.75137 D99 2.46637 0.00052 0.00315 0.01251 0.01566 2.48203 D100 0.39453 -0.00004 0.00244 0.01610 0.01854 0.41308 D101 -3.13849 -0.00009 -0.00157 0.00724 0.00566 -3.13283 D102 -0.01086 -0.00002 -0.00099 0.00642 0.00543 -0.00543 D103 -0.00079 0.00002 -0.00136 0.00980 0.00844 0.00764 D104 3.12684 0.00010 -0.00077 0.00898 0.00821 3.13505 D105 -0.02056 0.00001 0.00029 -0.00144 -0.00115 -0.02171 D106 3.13546 -0.00007 -0.00031 -0.00061 -0.00092 3.13454 D107 3.13277 -0.00010 0.00013 -0.00511 -0.00498 3.12779 D108 0.00561 -0.00017 -0.00048 -0.00427 -0.00475 0.00086 Item Value Threshold Converged? Maximum Force 0.006569 0.002500 NO RMS Force 0.000974 0.001667 YES Maximum Displacement 0.263534 0.010000 NO RMS Displacement 0.069439 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.875225 0.000000 3 P 2.852975 5.280370 0.000000 4 O 1.595243 1.682341 4.078075 0.000000 5 O 1.646724 3.701180 1.625347 2.534738 0.000000 6 O 3.976359 1.590710 6.477384 2.467505 4.873044 7 O 1.584689 4.046128 3.220369 2.489522 2.554641 8 O 3.148701 1.595835 5.766230 2.556720 4.380242 9 O 3.626944 5.726015 1.592632 4.899140 2.565942 10 O 4.078812 6.097573 1.591303 4.942190 2.527710 11 O 9.103694 7.028716 11.210982 7.530215 9.679682 12 O 7.834075 5.616144 9.619795 6.269252 8.085294 13 O 6.650515 4.472557 9.170622 5.142366 7.596105 14 O 1.487267 3.138021 3.459548 2.581397 2.601972 15 O 3.559469 1.474659 5.310569 2.639990 3.793124 16 O 3.105343 5.905110 1.490886 4.485038 2.553108 17 O 8.471408 5.730894 10.954923 7.034236 9.338124 18 O 11.323765 9.013400 14.111971 10.151805 12.596143 19 N 8.760889 6.418982 11.392118 7.320373 9.810387 20 N 9.715922 7.185619 12.407199 8.407967 10.832615 21 C 5.292011 2.632179 7.598680 3.766775 5.973398 22 C 8.052676 5.826024 10.541130 6.535688 8.964979 23 C 6.203175 3.881665 8.482631 4.616066 6.881844 24 C 8.616110 6.259744 10.878089 7.032782 9.288141 25 C 7.576070 5.119413 9.692446 5.987409 8.094008 26 C 8.861190 6.282052 11.477987 7.452228 9.876465 27 C 10.473758 8.138630 13.244822 9.225190 11.704455 28 C 9.505633 7.381610 12.212700 8.147947 10.675908 29 C 10.316924 8.175286 13.091843 9.040701 11.569373 30 H 2.136327 4.870914 2.687642 3.308853 2.564145 31 H 2.674787 2.148713 5.144612 2.630615 3.925945 32 H 4.508641 6.640108 2.143728 5.331230 3.091528 33 H 3.510252 5.622392 2.166055 4.894964 2.882019 34 H 8.926765 6.899414 10.851196 7.354077 9.343111 35 H 8.485426 6.169245 10.168363 6.945583 8.645282 36 H 9.960465 7.345047 12.605768 8.699140 11.038684 37 H 5.366141 2.750314 7.360491 3.890370 5.754148 38 H 5.843731 3.038137 8.255939 4.427051 6.642980 39 H 8.450270 6.486818 10.918008 6.971014 9.390136 40 H 5.894154 3.972428 8.005012 4.315645 6.454921 41 H 9.509715 7.011734 11.790372 7.932774 10.184393 42 H 7.828238 5.158556 9.948318 6.280493 8.336435 43 H 9.569092 7.660716 12.230903 8.220667 10.731593 44 H 11.007174 9.022116 13.803453 9.788556 12.318383 6 7 8 9 10 6 O 0.000000 7 O 4.726614 0.000000 8 O 2.519645 4.233120 0.000000 9 O 7.140533 4.373172 6.003885 0.000000 10 O 7.181339 4.404886 6.882926 2.439792 0.000000 11 O 5.523135 9.360814 7.928519 12.154539 11.431934 12 O 4.446402 8.425805 6.833312 10.404072 9.672209 13 O 2.899683 6.999217 4.995894 9.979776 9.771121 14 O 4.468707 2.646494 2.736065 3.616922 4.877314 15 O 2.617498 4.957483 2.640750 5.509490 5.877283 16 O 6.951261 2.748274 6.184366 2.649907 2.634164 17 O 4.582121 9.226773 5.980559 11.408016 11.562750 18 O 7.955250 11.790666 8.537945 14.526324 15.046190 19 N 4.971779 9.134636 6.594320 12.090465 12.063745 20 N 6.055142 10.310385 6.997539 12.848680 13.205187 21 C 1.452543 6.122466 3.571577 8.182080 8.128996 22 C 4.267834 8.362051 6.316839 11.360098 11.081937 23 C 2.401485 6.739267 4.808439 9.261946 8.912102 24 C 4.774413 9.049735 7.025417 11.677329 11.222643 25 C 3.790052 8.193742 6.083800 10.410917 9.972851 26 C 5.022428 9.453468 6.359439 12.005067 12.172678 27 C 6.969769 10.911302 7.813024 13.741910 14.117428 28 C 5.944783 9.711970 7.379729 12.959925 12.965585 29 C 6.855313 10.560746 7.954256 13.745901 13.936949 30 H 5.652586 0.995368 5.067801 3.927429 3.883490 31 H 3.350824 3.834105 0.990810 5.256320 6.386612 32 H 7.583970 4.511959 7.458802 3.242167 0.972652 33 H 7.087956 4.296131 5.639439 0.973899 3.335998 34 H 5.487068 9.234598 7.962125 11.797484 10.950024 35 H 5.122253 9.183657 7.386601 10.860797 10.152754 36 H 6.374352 10.682503 7.091085 12.927493 13.411992 37 H 2.086328 6.346155 3.963818 7.873226 7.722497 38 H 2.085321 6.752264 3.551618 8.693931 8.892117 39 H 4.900433 8.563042 6.969112 11.849924 11.448268 40 H 2.568811 6.271115 5.086041 8.931161 8.329470 41 H 5.587901 10.022221 7.691733 12.510895 12.138803 42 H 4.006803 8.617587 6.021887 10.511978 10.261638 43 H 6.163777 9.610759 7.741095 13.093956 12.949976 44 H 7.709353 11.137038 8.724649 14.493880 14.690121 11 12 13 14 15 11 O 0.000000 12 O 2.622715 0.000000 13 O 3.193831 3.530877 0.000000 14 O 9.906919 8.633099 7.191987 0.000000 15 O 7.462869 5.595965 5.300373 3.736582 0.000000 16 O 11.614774 10.305549 9.478968 3.724244 6.260204 17 O 4.354112 4.306825 3.051648 8.618773 6.050706 18 O 7.478031 8.551466 6.118144 11.161439 9.730000 19 N 3.586240 4.784151 2.369424 9.078554 7.155503 20 N 5.640261 6.353506 4.221741 9.692783 7.768263 21 C 4.626739 3.323903 2.417722 5.736409 3.024935 22 C 2.386956 3.603506 1.405684 8.588742 6.540951 23 C 3.172643 2.421040 1.437462 6.852103 4.398522 24 C 1.416825 2.461634 2.391841 9.240015 6.666082 25 C 2.434972 1.427459 2.393937 8.202120 5.309370 26 C 4.395908 4.991726 3.007121 9.004525 6.833472 27 C 6.290643 7.413563 4.950729 10.436890 8.879159 28 C 4.391836 6.004348 3.341834 9.794383 8.268253 29 C 5.652194 7.177203 4.499509 10.442614 9.059770 30 H 10.224619 9.218326 7.959979 3.058536 5.620338 31 H 8.835146 7.673211 5.925915 1.885034 2.982885 32 H 11.566722 9.925235 10.030944 5.457983 6.544882 33 H 12.312146 10.652970 9.940754 3.132003 5.523839 34 H 0.976273 1.956294 3.595430 9.802144 7.186477 35 H 3.169721 0.968287 4.299349 9.223330 5.952083 36 H 6.343477 6.752112 4.893266 9.821984 7.790158 37 H 4.994988 3.117185 3.361589 5.856567 2.596044 38 H 4.992089 3.911630 2.607403 6.036349 3.390507 39 H 2.343091 4.165659 2.051872 9.081141 7.313379 40 H 3.237714 2.436746 2.069620 6.757723 4.522804 41 H 2.075699 3.078185 3.237952 10.039408 7.319024 42 H 3.309788 2.087119 2.960737 8.290188 5.164494 43 H 4.197389 6.110758 3.461638 9.983860 8.629481 44 H 6.397245 8.111658 5.355957 11.126778 9.984819 16 17 18 19 20 16 O 0.000000 17 O 11.512857 0.000000 18 O 14.343520 4.571978 0.000000 19 N 11.684629 2.304810 4.062611 0.000000 20 N 12.781516 2.285415 2.287996 2.334797 0.000000 21 C 8.217515 3.459477 7.404947 4.253932 5.292410 22 C 10.850898 2.805862 5.538965 1.478834 3.705315 23 C 8.976993 3.309513 7.179284 3.459797 5.074137 24 C 11.347326 2.941770 6.416401 2.561808 4.406502 25 C 10.302986 2.951463 7.169518 3.464099 4.962779 26 C 11.896241 1.224742 3.592436 1.396840 1.379682 27 C 13.486279 3.620777 1.218540 2.847122 1.414864 28 C 12.363247 3.546455 3.577418 1.382173 2.675022 29 C 13.222866 4.069894 2.396782 2.408702 2.386220 30 H 1.870268 10.185868 12.776899 10.119053 11.299873 31 H 5.523707 6.961811 9.388734 7.560181 7.933173 32 H 2.675483 12.014470 15.466392 12.363003 13.638345 33 H 2.862422 11.287831 14.170926 11.962641 12.595990 34 H 11.333975 4.762387 8.278113 4.362446 6.323376 35 H 10.950516 4.471799 8.815917 5.264715 6.593225 36 H 13.057340 2.471679 2.485458 3.240259 1.014291 37 H 8.151577 4.034892 8.259117 5.126697 6.074933 38 H 8.876075 2.718251 6.576818 3.879570 4.474583 39 H 11.108600 3.845493 5.913925 2.050518 4.383857 40 H 8.449046 4.387990 8.117915 4.269451 6.080773 41 H 12.309176 2.710918 6.005240 2.623256 4.036725 42 H 10.654240 2.373265 6.872441 3.617320 4.596555 43 H 12.291463 4.383606 4.508427 2.082271 3.757174 44 H 13.840485 5.151403 2.704965 3.389516 3.377040 21 22 23 24 25 21 C 0.000000 22 C 3.540141 0.000000 23 C 1.512748 2.356650 0.000000 24 C 3.706975 1.543897 2.431289 0.000000 25 C 2.540746 2.438248 1.541765 1.548213 0.000000 26 C 4.131186 2.484886 3.754260 3.098582 3.593890 27 C 6.383485 4.323248 6.037633 5.241144 6.036324 28 C 5.445362 2.472668 4.626903 3.674853 4.755107 29 C 6.384087 3.739151 5.765422 4.849210 5.868298 30 H 7.020297 9.317440 7.646334 9.962039 9.071572 31 H 4.476026 7.267420 5.710678 7.977751 7.004203 32 H 8.558981 11.317636 9.207272 11.467863 10.283606 33 H 8.186316 11.334968 9.327868 11.754795 10.530039 34 H 4.553748 3.089276 3.171030 1.921340 2.310782 35 H 3.880403 4.247276 3.201007 2.933252 1.962851 36 H 5.559003 4.503384 5.563517 5.033176 5.385626 37 H 1.094184 4.345388 2.150217 4.165347 2.734478 38 H 1.092591 3.551507 2.150060 3.836061 2.856460 39 H 4.381292 1.093963 3.078719 2.146197 3.247822 40 H 2.143501 2.969280 1.097141 2.969241 2.165294 41 H 4.401516 2.199931 3.333561 1.096864 2.211593 42 H 2.585054 2.995948 2.181350 2.179760 1.091343 43 H 5.789374 2.582328 4.787549 3.818431 5.004858 44 H 7.344765 4.598386 6.685370 5.744924 6.841917 26 27 28 29 30 26 C 0.000000 27 C 2.518829 0.000000 28 C 2.415232 2.430730 0.000000 29 C 2.845250 1.455905 1.349843 0.000000 30 H 10.437617 11.904624 10.696352 11.550068 0.000000 31 H 7.336833 8.709316 8.301406 8.849174 4.555336 32 H 12.573654 14.504239 13.217246 14.231561 3.896052 33 H 11.837717 13.444574 12.782148 13.490757 3.913039 34 H 5.018612 7.094615 5.283828 6.542955 10.053547 35 H 5.284838 7.728600 6.527292 7.622268 9.957515 36 H 2.029376 2.073752 3.689100 3.307438 11.659427 37 H 4.899218 7.259482 6.388624 7.334024 7.162890 38 H 3.449843 5.636149 5.082457 5.844032 7.671767 39 H 3.336983 4.706581 2.451106 3.800696 9.500515 40 H 4.761745 6.951883 5.300488 6.523035 7.128628 41 H 2.870341 4.902489 3.698481 4.682531 10.945269 42 H 3.315410 5.828004 4.989214 5.926531 9.499047 43 H 3.357341 3.432357 1.084731 2.130200 10.574085 44 H 3.926733 2.187710 2.126354 1.081522 12.114667 31 32 33 34 35 31 H 0.000000 32 H 6.995448 0.000000 33 H 4.796717 4.080192 0.000000 34 H 8.835548 11.077947 12.023927 0.000000 35 H 8.223757 10.449578 11.128110 2.486709 0.000000 36 H 8.001568 13.907154 12.648969 6.943373 6.884839 37 H 4.761095 8.196387 7.969812 4.718686 3.503716 38 H 4.514083 9.384971 8.600269 5.058616 4.324592 39 H 7.878658 11.598647 11.840432 3.175782 4.878867 40 H 5.891226 8.531777 9.080604 3.058083 3.354526 41 H 8.666066 12.425565 12.565867 2.580227 3.238615 42 H 6.955060 10.662974 10.590214 3.223526 2.173219 43 H 8.631632 13.122990 12.952210 5.124739 6.726048 44 H 9.579929 14.948648 14.212989 7.326672 8.588216 36 37 38 39 40 36 H 0.000000 37 H 6.238196 0.000000 38 H 4.621884 1.790692 0.000000 39 H 5.282403 5.194124 4.519994 0.000000 40 H 6.623817 2.534028 3.048751 3.378028 0.000000 41 H 4.583088 4.796945 4.311938 2.811610 3.997149 42 H 4.829042 2.640782 2.552150 3.968394 3.016218 43 H 4.770699 6.739712 5.613917 2.086986 5.258521 44 H 4.221167 8.324210 6.842283 4.459404 7.366031 41 42 43 44 41 H 0.000000 42 H 2.377958 0.000000 43 H 4.021804 5.448677 0.000000 44 H 5.599217 6.965024 2.486513 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.823422 -0.824078 0.517118 2 15 0 -1.326609 -0.434715 -0.854466 3 15 0 -6.470192 0.182009 0.168036 4 8 0 -2.407908 -0.099534 0.390010 5 8 0 -4.867247 0.305784 -0.070709 6 8 0 -0.000733 0.060240 -0.128222 7 8 0 -4.084111 -0.828426 2.080211 8 8 0 -1.234930 -2.027344 -0.811859 9 8 0 -7.045084 -0.547408 -1.125768 10 8 0 -7.001488 1.660055 -0.087598 11 8 0 4.233859 3.364930 1.157186 12 8 0 2.423732 3.742962 -0.702698 13 8 0 2.663017 0.597587 0.883636 14 8 0 -3.907207 -2.107350 -0.229981 15 8 0 -1.681888 0.217842 -2.128266 16 8 0 -6.740443 -0.422897 1.503623 17 8 0 4.340712 -0.009768 -1.592048 18 8 0 7.184672 -3.349370 -0.302888 19 7 0 4.908199 -0.119034 0.639133 20 7 0 5.752763 -1.665216 -0.892959 21 6 0 1.033427 0.730081 -0.897448 22 6 0 4.006121 0.993625 1.006820 23 6 0 1.907985 1.504965 0.063337 24 6 0 4.198422 2.305950 0.216602 25 6 0 2.926774 2.407740 -0.660617 26 6 0 4.951888 -0.561158 -0.685171 27 6 0 6.522170 -2.388887 0.048397 28 6 0 5.617123 -0.776864 1.626599 29 6 0 6.404929 -1.848241 1.395103 30 1 0 -5.060592 -0.751608 2.257248 31 1 0 -2.143913 -2.421579 -0.817695 32 1 0 -7.255172 2.091101 0.746605 33 1 0 -6.839572 -1.499141 -1.146911 34 1 0 3.647314 4.054437 0.791598 35 1 0 2.733413 4.162543 -1.518559 36 1 0 5.779848 -2.002765 -1.849052 37 1 0 0.564769 1.412259 -1.613151 38 1 0 1.627371 -0.017257 -1.428928 39 1 0 4.234888 1.201199 2.056264 40 1 0 1.276471 2.124494 0.712252 41 1 0 5.117474 2.288304 -0.381848 42 1 0 3.131517 2.031070 -1.664225 43 1 0 5.499963 -0.359626 2.620996 44 1 0 6.950168 -2.333601 2.193120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2965764 0.0476102 0.0444253 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3626.8288003472 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.16983846 A.U. after 12 cycles Convg = 0.7410D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004098737 RMS 0.000782122 Step number 27 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 2.90D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00183 0.00255 0.00282 0.00474 0.00702 Eigenvalues --- 0.01053 0.01334 0.01997 0.02330 0.02431 Eigenvalues --- 0.02544 0.02602 0.02633 0.02666 0.02788 Eigenvalues --- 0.02799 0.02832 0.03324 0.03527 0.04219 Eigenvalues --- 0.04482 0.04706 0.04783 0.05227 0.05319 Eigenvalues --- 0.05341 0.05349 0.05475 0.05490 0.05679 Eigenvalues --- 0.05753 0.05759 0.05963 0.06057 0.06574 Eigenvalues --- 0.06872 0.07656 0.07890 0.08758 0.10795 Eigenvalues --- 0.11606 0.13230 0.13818 0.14196 0.14398 Eigenvalues --- 0.14839 0.15075 0.15467 0.15528 0.15713 Eigenvalues --- 0.15775 0.15949 0.15967 0.16002 0.16007 Eigenvalues --- 0.16082 0.16301 0.16515 0.16666 0.17234 Eigenvalues --- 0.17558 0.17878 0.19167 0.20273 0.20838 Eigenvalues --- 0.21340 0.21556 0.21863 0.22076 0.22195 Eigenvalues --- 0.22439 0.22678 0.23133 0.23618 0.24368 Eigenvalues --- 0.24657 0.25009 0.25315 0.26417 0.27956 Eigenvalues --- 0.28336 0.29767 0.31646 0.33683 0.33884 Eigenvalues --- 0.34120 0.34317 0.34343 0.34825 0.37014 Eigenvalues --- 0.37846 0.39040 0.41136 0.42103 0.45352 Eigenvalues --- 0.48489 0.48630 0.49048 0.50915 0.51251 Eigenvalues --- 0.51329 0.52429 0.54630 0.55405 0.58584 Eigenvalues --- 0.60856 0.61060 0.62301 0.65170 0.76791 Eigenvalues --- 0.77011 0.77372 0.78639 0.91175 0.92011 Eigenvalues --- 0.93644 0.94530 0.94639 0.95740 0.97504 Eigenvalues --- 0.98474 0.98967 0.99938 1.00172 1.00248 Eigenvalues --- 1.032801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.405 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.25588 -0.20743 -0.45094 0.53141 -0.12892 Cosine: 0.887 > 0.670 Length: 1.198 GDIIS step was calculated using 5 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.05779089 RMS(Int)= 0.00141173 Iteration 2 RMS(Cart)= 0.00247423 RMS(Int)= 0.00003851 Iteration 3 RMS(Cart)= 0.00000376 RMS(Int)= 0.00003848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003848 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01457 -0.00048 -0.00050 -0.00371 -0.00420 3.01037 R2 3.11186 -0.00147 -0.00052 -0.00241 -0.00293 3.10893 R3 2.99463 -0.00043 0.00048 -0.00086 -0.00037 2.99426 R4 2.81053 -0.00011 -0.00084 0.00209 0.00125 2.81178 R5 3.17916 -0.00063 -0.00202 0.00386 0.00184 3.18100 R6 3.00601 -0.00090 0.00012 -0.00025 -0.00013 3.00587 R7 3.01569 -0.00084 0.00006 -0.00347 -0.00341 3.01228 R8 2.78670 -0.00114 -0.00032 -0.00070 -0.00102 2.78568 R9 3.07146 0.00209 0.00002 0.00463 0.00465 3.07611 R10 3.00964 -0.00056 -0.00039 -0.00146 -0.00185 3.00779 R11 3.00713 -0.00022 0.00068 -0.00025 0.00044 3.00756 R12 2.81737 -0.00171 -0.00048 -0.00116 -0.00164 2.81572 R13 2.74491 -0.00057 0.00008 0.00004 0.00012 2.74503 R14 1.88097 -0.00247 -0.00163 -0.00247 -0.00410 1.87688 R15 1.87236 -0.00218 -0.00157 -0.00044 -0.00201 1.87035 R16 1.84040 0.00002 -0.00020 0.00067 0.00046 1.84086 R17 1.83805 -0.00072 -0.00032 -0.00052 -0.00084 1.83721 R18 2.67741 -0.00140 -0.00075 -0.00403 -0.00478 2.67263 R19 1.84489 0.00079 0.00043 0.00025 0.00068 1.84557 R20 2.69751 0.00086 0.00072 0.00019 0.00091 2.69842 R21 1.82980 0.00082 0.00118 0.00170 0.00288 1.83267 R22 2.65636 0.00173 0.00201 0.00444 0.00635 2.66271 R23 2.71641 -0.00259 -0.00191 -0.00348 -0.00545 2.71096 R24 2.31443 -0.00001 0.00010 -0.00009 0.00002 2.31444 R25 2.30271 0.00000 0.00028 0.00012 0.00040 2.30310 R26 2.79459 -0.00240 -0.00167 -0.00191 -0.00358 2.79101 R27 2.63965 -0.00034 -0.00056 -0.00060 -0.00116 2.63848 R28 2.61193 0.00011 0.00016 0.00044 0.00060 2.61253 R29 2.60722 -0.00073 -0.00053 -0.00074 -0.00126 2.60596 R30 2.67370 -0.00013 -0.00030 -0.00046 -0.00075 2.67296 R31 1.91673 -0.00004 0.00001 -0.00001 0.00000 1.91674 R32 2.85868 0.00047 -0.00015 0.00255 0.00240 2.86108 R33 2.06771 -0.00003 -0.00033 -0.00022 -0.00055 2.06716 R34 2.06470 0.00040 0.00058 0.00069 0.00127 2.06597 R35 2.91754 -0.00016 0.00143 0.00062 0.00204 2.91959 R36 2.06729 0.00002 0.00011 0.00027 0.00038 2.06767 R37 2.91351 -0.00096 -0.00336 -0.00480 -0.00808 2.90543 R38 2.07330 0.00029 0.00073 0.00049 0.00122 2.07452 R39 2.92570 0.00084 0.00181 0.00331 0.00520 2.93090 R40 2.07277 -0.00010 -0.00121 -0.00013 -0.00134 2.07143 R41 2.06234 -0.00023 -0.00063 -0.00135 -0.00199 2.06035 R42 2.75126 -0.00047 -0.00078 -0.00113 -0.00191 2.74935 R43 2.55083 -0.00019 0.00014 -0.00026 -0.00012 2.55071 R44 2.04984 -0.00014 -0.00016 -0.00018 -0.00034 2.04951 R45 2.04378 0.00005 0.00007 0.00012 0.00019 2.04397 A1 1.79506 0.00024 -0.00123 0.00862 0.00739 1.80245 A2 1.79857 -0.00018 -0.00022 -0.00376 -0.00395 1.79462 A3 1.98434 0.00224 0.00200 0.00797 0.01000 1.99433 A4 1.82318 -0.00026 0.00024 0.00469 0.00492 1.82810 A5 1.95734 -0.00156 -0.00109 -0.01351 -0.01464 1.94270 A6 2.07584 -0.00044 0.00004 -0.00198 -0.00194 2.07390 A7 1.70723 0.00068 0.00340 0.00122 0.00462 1.71185 A8 1.78852 0.00175 -0.00282 0.00447 0.00162 1.79014 A9 1.97791 -0.00147 0.00039 -0.00524 -0.00484 1.97307 A10 1.82395 -0.00255 -0.00141 -0.00824 -0.00963 1.81432 A11 2.04597 0.00058 0.00214 0.00129 0.00347 2.04943 A12 2.06977 0.00105 -0.00147 0.00596 0.00449 2.07426 A13 1.84579 -0.00056 -0.00469 -0.00370 -0.00840 1.83739 A14 1.80796 0.00035 0.00145 0.00302 0.00448 1.81244 A15 1.91905 -0.00047 0.00121 -0.00354 -0.00233 1.91672 A16 1.74607 0.00011 0.00315 -0.00028 0.00288 1.74894 A17 2.06745 0.00034 -0.00073 0.00244 0.00168 2.06913 A18 2.04907 0.00020 -0.00054 0.00199 0.00144 2.05051 A19 2.13977 0.00213 -0.00317 0.00653 0.00336 2.14313 A20 2.11818 -0.00410 -0.00663 -0.01969 -0.02632 2.09187 A21 2.08879 -0.00005 -0.00095 0.00279 0.00184 2.09064 A22 1.91411 -0.00006 -0.00171 -0.00200 -0.00371 1.91040 A23 1.92221 0.00039 0.00371 0.00470 0.00840 1.93062 A24 1.97038 -0.00128 -0.00375 -0.00769 -0.01144 1.95894 A25 1.94006 0.00013 0.00104 0.00055 0.00159 1.94165 A26 1.83823 0.00015 0.00387 -0.00679 -0.00292 1.83531 A27 1.89384 -0.00014 0.00089 -0.00597 -0.00508 1.88876 A28 1.95415 -0.00031 -0.00180 0.00057 -0.00154 1.95261 A29 2.08627 -0.00255 -0.00144 -0.00109 -0.00246 2.08381 A30 2.08671 0.00207 0.00119 0.00136 0.00264 2.08935 A31 2.10673 0.00046 -0.00022 -0.00036 -0.00044 2.10629 A32 2.24562 -0.00006 0.00024 0.00003 0.00031 2.24593 A33 2.00841 0.00012 0.00007 0.00033 0.00037 2.00878 A34 2.02909 -0.00006 -0.00030 -0.00035 -0.00068 2.02842 A35 1.88754 0.00086 0.00081 0.00204 0.00284 1.89039 A36 1.90599 -0.00010 0.00175 0.00041 0.00215 1.90814 A37 1.90626 -0.00035 0.00002 -0.00300 -0.00298 1.90328 A38 1.92165 -0.00034 -0.00253 -0.00008 -0.00260 1.91905 A39 1.92309 -0.00033 -0.00037 -0.00063 -0.00099 1.92209 A40 1.91889 0.00027 0.00035 0.00125 0.00162 1.92052 A41 1.92737 -0.00101 -0.00333 -0.00527 -0.00853 1.91885 A42 1.88982 -0.00008 -0.00086 -0.00352 -0.00446 1.88536 A43 1.91488 0.00043 0.00070 0.00448 0.00520 1.92007 A44 2.02228 0.00027 0.00308 0.00624 0.00938 2.03166 A45 1.82732 0.00075 -0.00021 0.00239 0.00216 1.82947 A46 1.87934 -0.00030 0.00067 -0.00389 -0.00318 1.87616 A47 1.92065 -0.00047 -0.00176 0.00114 -0.00060 1.92005 A48 1.86554 0.00089 -0.00006 0.00040 0.00029 1.86582 A49 1.89785 0.00026 0.00503 0.00132 0.00631 1.90416 A50 1.96463 -0.00102 -0.00390 -0.00477 -0.00867 1.95596 A51 1.90936 0.00044 -0.00002 0.00126 0.00130 1.91065 A52 1.90438 -0.00005 0.00097 0.00081 0.00181 1.90619 A53 1.87407 0.00023 -0.00141 -0.00348 -0.00488 1.86919 A54 1.92575 0.00008 -0.00200 -0.00675 -0.00880 1.91695 A55 1.93187 0.00015 0.00397 0.00189 0.00588 1.93774 A56 1.81686 -0.00062 -0.00201 0.00107 -0.00100 1.81586 A57 1.94975 0.00029 0.00200 0.00371 0.00571 1.95546 A58 1.96074 -0.00015 -0.00099 0.00309 0.00213 1.96287 A59 1.90571 -0.00035 -0.00357 -0.00697 -0.01056 1.89515 A60 1.94728 0.00032 0.00501 0.00469 0.00970 1.95698 A61 1.94104 -0.00010 0.00044 -0.00008 0.00037 1.94141 A62 1.81131 -0.00006 -0.00277 -0.00210 -0.00476 1.80655 A63 1.93230 0.00032 0.00268 0.00303 0.00574 1.93804 A64 1.92225 -0.00013 -0.00196 0.00128 -0.00078 1.92147 A65 2.14588 -0.00045 0.00019 0.00019 0.00038 2.14626 A66 2.13936 0.00062 -0.00014 -0.00037 -0.00052 2.13885 A67 1.99789 -0.00017 -0.00015 0.00021 0.00014 1.99803 A68 2.10251 -0.00027 -0.00034 -0.00043 -0.00079 2.10172 A69 2.21824 0.00001 0.00042 0.00030 0.00070 2.21894 A70 1.96243 0.00026 -0.00009 0.00013 0.00009 1.96252 A71 2.15865 -0.00051 -0.00013 -0.00013 -0.00024 2.15842 A72 2.00035 0.00005 -0.00069 -0.00061 -0.00132 1.99903 A73 2.12416 0.00045 0.00083 0.00075 0.00157 2.12572 A74 2.09483 0.00001 -0.00005 0.00007 0.00006 2.09489 A75 2.06607 0.00005 0.00003 0.00042 0.00044 2.06651 A76 2.12220 -0.00006 0.00002 -0.00047 -0.00047 2.12173 D1 -1.76715 -0.00015 -0.01014 0.07767 0.06750 -1.69965 D2 2.62395 0.00011 -0.00994 0.07107 0.06111 2.68506 D3 0.35328 -0.00069 -0.01128 0.07114 0.05992 0.41320 D4 -2.88692 0.00109 0.00153 -0.03206 -0.03054 -2.91746 D5 -1.01352 0.00089 0.00104 -0.03169 -0.03067 -1.04419 D6 1.25758 -0.00093 0.00049 -0.03989 -0.03936 1.21822 D7 2.57425 0.00003 0.00692 0.01155 0.01846 2.59270 D8 0.70344 -0.00008 0.00822 0.00200 0.01023 0.71367 D9 -1.49525 0.00257 0.00948 0.01760 0.02708 -1.46817 D10 -2.74946 0.00054 0.00886 -0.02175 -0.01288 -2.76234 D11 -0.88518 -0.00157 0.00776 -0.02909 -0.02134 -0.90652 D12 1.36603 0.00011 0.00404 -0.02162 -0.01758 1.34846 D13 -2.50106 0.00110 0.00628 0.02168 0.02800 -2.47307 D14 1.94755 -0.00041 0.00862 0.01834 0.02696 1.97450 D15 -0.38330 0.00005 0.01022 0.01673 0.02692 -0.35638 D16 0.88524 -0.00009 0.02040 -0.03921 -0.01880 0.86644 D17 2.65853 0.00046 0.02273 -0.03882 -0.01606 2.64247 D18 -1.30725 -0.00030 0.02326 -0.03996 -0.01674 -1.32399 D19 -1.64781 0.00072 -0.00771 0.07119 0.06344 -1.58437 D20 2.80714 0.00065 -0.01015 0.07162 0.06147 2.86862 D21 0.60343 0.00045 -0.01114 0.06934 0.05824 0.66168 D22 1.29373 -0.00141 0.00758 -0.06271 -0.05515 1.23858 D23 -3.11619 -0.00115 0.00894 -0.06057 -0.05164 3.11535 D24 -0.86690 -0.00057 0.01034 -0.05657 -0.04619 -0.91309 D25 -1.86707 0.00013 -0.00030 0.02831 0.02801 -1.83905 D26 2.51271 0.00059 0.00331 0.03152 0.03482 2.54753 D27 0.25147 -0.00008 0.00204 0.02726 0.02930 0.28078 D28 2.79680 -0.00008 0.00107 -0.01867 -0.01760 2.77920 D29 0.70565 -0.00012 0.00262 -0.02001 -0.01738 0.68827 D30 -1.39335 -0.00018 0.00111 -0.01996 -0.01885 -1.41220 D31 -2.33701 0.00046 -0.00539 -0.00058 -0.00602 -2.34303 D32 -0.36755 -0.00010 -0.00957 -0.00452 -0.01406 -0.38161 D33 1.81380 -0.00013 -0.00944 -0.00405 -0.01347 1.80032 D34 -2.57652 -0.00019 -0.03551 -0.05093 -0.08644 -2.66296 D35 1.71473 -0.00010 -0.03288 -0.04691 -0.07980 1.63493 D36 -0.43909 -0.00009 -0.03426 -0.05191 -0.08616 -0.52525 D37 -2.21637 0.00020 -0.00984 -0.01761 -0.02746 -2.24383 D38 0.01474 -0.00023 -0.00877 -0.01591 -0.02469 -0.00995 D39 2.06138 -0.00039 -0.00807 -0.02009 -0.02819 2.03318 D40 2.36944 -0.00040 0.01175 0.01367 0.02544 2.39488 D41 0.23099 0.00056 0.01761 0.01856 0.03616 0.26716 D42 -1.82269 0.00001 0.01383 0.01670 0.03057 -1.79212 D43 1.17487 -0.00061 0.00784 -0.01336 -0.00560 1.16927 D44 -0.98139 0.00013 0.00931 -0.00903 0.00034 -0.98105 D45 -3.04839 -0.00018 0.00684 -0.00935 -0.00251 -3.05090 D46 -1.87786 -0.00038 0.00997 -0.01216 -0.00225 -1.88011 D47 2.24907 0.00035 0.01145 -0.00783 0.00368 2.25275 D48 0.18207 0.00005 0.00897 -0.00815 0.00083 0.18290 D49 0.09012 -0.00021 0.00165 -0.00843 -0.00671 0.08341 D50 -3.06241 -0.00021 -0.00186 -0.00463 -0.00639 -3.06880 D51 -3.14138 -0.00035 -0.00034 -0.00956 -0.00993 3.13188 D52 -0.01072 -0.00036 -0.00385 -0.00576 -0.00961 -0.02033 D53 3.07531 -0.00013 -0.00108 0.00305 0.00207 3.07738 D54 -0.07368 -0.00010 0.00101 0.00324 0.00433 -0.06935 D55 0.02365 0.00025 0.00127 0.00430 0.00556 0.02921 D56 -3.12534 0.00028 0.00335 0.00449 0.00782 -3.11753 D57 3.12792 0.00020 0.00002 0.00887 0.00893 3.13684 D58 -0.00279 0.00022 0.00351 0.00508 0.00861 0.00582 D59 -0.02665 0.00029 0.00082 0.00905 0.00989 -0.01676 D60 3.12583 0.00031 0.00431 0.00526 0.00957 3.13540 D61 -3.13828 -0.00003 -0.00256 0.00003 -0.00253 -3.14081 D62 0.00435 0.00003 -0.00039 -0.00228 -0.00267 0.00168 D63 0.01642 -0.00012 -0.00337 -0.00016 -0.00352 0.01291 D64 -3.12413 -0.00006 -0.00120 -0.00247 -0.00366 -3.12779 D65 1.19684 -0.00008 0.00600 -0.01589 -0.00990 1.18694 D66 -3.00750 0.00006 0.00219 -0.01772 -0.01552 -3.02302 D67 -0.88723 -0.00038 0.00088 -0.01898 -0.01809 -0.90531 D68 -3.00507 0.00012 0.00712 -0.01422 -0.00710 -3.01216 D69 -0.92622 0.00026 0.00331 -0.01604 -0.01272 -0.93894 D70 1.19405 -0.00018 0.00200 -0.01731 -0.01529 1.17877 D71 -0.88560 0.00002 0.00572 -0.01312 -0.00742 -0.89302 D72 1.19325 0.00015 0.00191 -0.01494 -0.01304 1.18021 D73 -2.96967 -0.00028 0.00060 -0.01621 -0.01561 -2.98527 D74 1.79218 -0.00004 -0.00677 -0.00140 -0.00815 1.78404 D75 -0.24994 0.00006 -0.00285 0.00729 0.00444 -0.24551 D76 -2.36979 0.00047 -0.00153 0.00092 -0.00060 -2.37038 D77 -2.31526 -0.00125 -0.00960 -0.00671 -0.01629 -2.33155 D78 1.92580 -0.00115 -0.00568 0.00199 -0.00371 1.92209 D79 -0.19405 -0.00074 -0.00436 -0.00439 -0.00874 -0.20279 D80 -0.27715 -0.00035 -0.00750 -0.00267 -0.01015 -0.28730 D81 -2.31928 -0.00025 -0.00358 0.00603 0.00244 -2.31684 D82 1.84406 0.00016 -0.00226 -0.00035 -0.00259 1.84147 D83 -2.45143 -0.00081 -0.02116 -0.01360 -0.03474 -2.48617 D84 -0.37292 -0.00063 -0.01848 -0.01258 -0.03099 -0.40392 D85 1.68909 -0.00066 -0.02111 -0.01079 -0.03183 1.65726 D86 1.72105 -0.00020 -0.01658 -0.01239 -0.02901 1.69205 D87 -2.48362 -0.00002 -0.01389 -0.01138 -0.02526 -2.50889 D88 -0.42161 -0.00005 -0.01652 -0.00959 -0.02610 -0.44771 D89 -0.40204 -0.00005 -0.01478 -0.01140 -0.02618 -0.42822 D90 1.67646 0.00013 -0.01210 -0.01039 -0.02243 1.65403 D91 -2.54471 0.00010 -0.01473 -0.00860 -0.02327 -2.56798 D92 0.41341 -0.00009 0.01258 0.00294 0.01550 0.42892 D93 -1.63637 0.00020 0.01594 0.01009 0.02605 -1.61031 D94 2.57786 -0.00008 0.01525 0.00709 0.02234 2.60021 D95 2.41929 -0.00011 0.00897 -0.00356 0.00545 2.42474 D96 0.36951 0.00018 0.01233 0.00359 0.01600 0.38551 D97 -1.69944 -0.00010 0.01164 0.00059 0.01229 -1.68715 D98 -1.75137 -0.00023 0.00963 0.00327 0.01289 -1.73849 D99 2.48203 0.00006 0.01299 0.01042 0.02344 2.50547 D100 0.41308 -0.00022 0.01230 0.00742 0.01973 0.43280 D101 -3.13283 -0.00009 -0.00017 -0.00238 -0.00256 -3.13539 D102 -0.00543 -0.00000 0.00162 -0.00026 0.00138 -0.00405 D103 0.00764 -0.00016 -0.00252 0.00012 -0.00241 0.00524 D104 3.13505 -0.00006 -0.00073 0.00224 0.00152 3.13657 D105 -0.02171 0.00003 0.00216 -0.00125 0.00094 -0.02077 D106 3.13454 -0.00006 0.00031 -0.00344 -0.00313 3.13141 D107 3.12779 0.00001 -0.00006 -0.00144 -0.00147 3.12632 D108 0.00086 -0.00009 -0.00192 -0.00363 -0.00553 -0.00468 Item Value Threshold Converged? Maximum Force 0.004099 0.002500 NO RMS Force 0.000782 0.001667 YES Maximum Displacement 0.338606 0.010000 NO RMS Displacement 0.057997 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.876788 0.000000 3 P 2.832428 5.241052 0.000000 4 O 1.593018 1.683315 4.077358 0.000000 5 O 1.645174 3.668374 1.627808 2.539238 0.000000 6 O 3.982830 1.590640 6.469277 2.473161 4.864930 7 O 1.584492 4.058685 3.215412 2.483711 2.558108 8 O 3.164515 1.594032 5.720987 2.557772 4.353422 9 O 3.559141 5.635571 1.591653 4.854057 2.558959 10 O 4.082380 6.071288 1.591534 4.982230 2.534292 11 O 9.047072 6.993346 11.161348 7.476308 9.615672 12 O 7.784776 5.579096 9.565810 6.229033 8.017859 13 O 6.652246 4.471590 9.170815 5.137652 7.588629 14 O 1.487930 3.168178 3.397116 2.588430 2.588364 15 O 3.547769 1.474118 5.236813 2.636200 3.725362 16 O 3.091788 5.883582 1.490016 4.476531 2.552390 17 O 8.498422 5.759186 10.948101 7.051914 9.332967 18 O 11.379649 9.059293 14.133078 10.183561 12.621452 19 N 8.779268 6.440678 11.396301 7.327191 9.810704 20 N 9.763658 7.228995 12.419906 8.437593 10.848536 21 C 5.289528 2.633573 7.569584 3.763142 5.942265 22 C 8.054597 5.834121 10.540125 6.531040 8.955553 23 C 6.196393 3.882318 8.471420 4.608975 6.862280 24 C 8.603526 6.259200 10.859683 7.018868 9.259763 25 C 7.559951 5.111512 9.665992 5.973492 8.058489 26 C 8.893114 6.314411 11.481283 7.471249 9.880375 27 C 10.519214 8.178324 13.260752 9.249899 11.722652 28 C 9.521293 7.400028 12.219439 8.149410 10.678297 29 C 10.345051 8.201931 13.103624 9.050621 11.579658 30 H 2.132022 4.874068 2.686793 3.304475 2.569659 31 H 2.691415 2.152106 5.096563 2.630016 3.904250 32 H 4.516223 6.615905 2.144690 5.369814 3.085940 33 H 3.385521 5.471888 2.157766 4.779376 2.839633 34 H 8.859990 6.854096 10.792349 7.293683 9.268158 35 H 8.489964 6.187452 10.166758 6.958006 8.631741 36 H 10.022517 7.399686 12.623993 8.741371 11.062696 37 H 5.350276 2.748650 7.311721 3.878323 5.702712 38 H 5.855755 3.046451 8.223674 4.433234 6.613540 39 H 8.437914 6.484102 10.913276 6.952264 9.374004 40 H 5.883515 3.974724 8.007294 4.308539 6.444219 41 H 9.510935 7.025939 11.776147 7.931035 10.162494 42 H 7.824168 5.159928 9.922268 6.277508 8.305589 43 H 9.567759 7.665938 12.231858 8.207231 10.725111 44 H 11.033909 9.047047 13.818047 9.795811 12.330712 6 7 8 9 10 6 O 0.000000 7 O 4.747610 0.000000 8 O 2.508750 4.284500 0.000000 9 O 7.075483 4.323205 5.870503 0.000000 10 O 7.210863 4.438938 6.841136 2.442157 0.000000 11 O 5.494572 9.296573 7.903792 12.078222 11.445571 12 O 4.425494 8.366868 6.800781 10.340422 9.662598 13 O 2.895601 7.019083 4.996726 9.918752 9.825239 14 O 4.488094 2.645370 2.769404 3.478170 4.822985 15 O 2.619740 4.942041 2.642221 5.417073 5.787178 16 O 6.949545 2.738585 6.183396 2.649637 2.634779 17 O 4.590045 9.267991 6.011246 11.345221 11.575514 18 O 7.969480 11.880740 8.598839 14.458533 15.088513 19 N 4.978668 9.171760 6.625086 12.028391 12.111674 20 N 6.070498 10.383485 7.052062 12.786497 13.238717 21 C 1.452606 6.126691 3.575804 8.111918 8.125319 22 C 4.270690 8.375720 6.332159 11.303756 11.134736 23 C 2.405044 6.734498 4.810566 9.211930 8.948252 24 C 4.773169 9.037655 7.032405 11.622811 11.253034 25 C 3.785072 8.175930 6.078060 10.356357 9.986863 26 C 5.033278 9.504809 6.399193 11.942613 12.203475 27 C 6.981699 10.987266 7.866298 13.674081 14.161205 28 C 5.947573 9.751421 7.409495 12.890945 13.022933 29 C 6.860647 10.618325 7.993933 13.673854 13.991826 30 H 5.669680 0.993200 5.105358 3.889360 3.917209 31 H 3.341097 3.881058 0.989747 5.115933 6.337114 32 H 7.618229 4.556532 7.436207 3.253004 0.972210 33 H 6.948161 4.194738 5.443631 0.974144 3.334426 34 H 5.454187 9.155935 7.926495 11.722445 10.953524 35 H 5.143256 9.168849 7.402853 10.860906 10.186651 36 H 6.396361 10.769686 7.157121 12.872160 13.439587 37 H 2.087704 6.323945 3.967484 7.806393 7.687546 38 H 2.083736 6.781962 3.567976 8.607696 8.871188 39 H 4.895593 8.561224 6.976529 11.788917 11.508974 40 H 2.582430 6.252280 5.088645 8.904195 8.393934 41 H 5.596771 10.023753 7.716422 12.461877 12.163581 42 H 4.003744 8.613379 6.021034 10.456916 10.262161 43 H 6.158575 9.630885 7.757567 13.020472 13.013382 44 H 7.713361 11.195855 8.763783 14.419560 14.752530 11 12 13 14 15 11 O 0.000000 12 O 2.629988 0.000000 13 O 3.183333 3.531036 0.000000 14 O 9.877782 8.615826 7.205688 0.000000 15 O 7.426482 5.550445 5.299018 3.775741 0.000000 16 O 11.542616 10.230420 9.482042 3.688641 6.204289 17 O 4.358699 4.309084 3.032456 8.677737 6.091317 18 O 7.488444 8.557889 6.108945 11.240725 9.788767 19 N 3.590950 4.794376 2.363544 9.117531 7.183329 20 N 5.646835 6.357966 4.209774 9.768324 7.823703 21 C 4.599971 3.289487 2.415938 5.764686 3.025973 22 C 2.381583 3.613170 1.409047 8.609688 6.550769 23 C 3.142263 2.408780 1.434579 6.869157 4.399722 24 C 1.414294 2.472415 2.391541 9.255790 6.666515 25 C 2.427790 1.427941 2.388418 8.216244 5.301687 26 C 4.401381 4.997382 2.993188 9.063632 6.876051 27 C 6.300374 7.421151 4.941545 10.504639 8.930173 28 C 4.401656 6.017752 3.338931 9.824945 8.293130 29 C 5.664105 7.189207 4.494162 10.486297 9.095089 30 H 10.160034 9.155551 7.979958 3.042607 5.591792 31 H 8.803357 7.640827 5.921013 1.920488 2.997201 32 H 11.572509 9.896465 10.094796 5.416845 6.444023 33 H 12.155888 10.521175 9.796797 2.931246 5.395536 34 H 0.976632 1.959213 3.585786 9.764539 7.136579 35 H 3.130607 0.969809 4.295392 9.265936 5.972990 36 H 6.348383 6.753495 4.881476 9.916895 7.859135 37 H 4.960799 3.069549 3.358432 5.883961 2.596153 38 H 4.976182 3.871409 2.608679 6.081004 3.394601 39 H 2.335255 4.175436 2.058599 9.083852 7.310935 40 H 3.187701 2.427873 2.072153 6.767846 4.523589 41 H 2.077058 3.084062 3.240852 10.074903 7.335667 42 H 3.307428 2.086987 2.943609 8.320212 5.172333 43 H 4.206874 6.125693 3.460993 9.992800 8.639607 44 H 6.410074 8.124978 5.352748 11.165308 10.018154 16 17 18 19 20 16 O 0.000000 17 O 11.522581 0.000000 18 O 14.401956 4.570345 0.000000 19 N 11.699699 2.304506 4.062089 0.000000 20 N 12.822217 2.284505 2.287310 2.333821 0.000000 21 C 8.193872 3.484102 7.437365 4.275306 5.325269 22 C 10.849138 2.801333 5.536771 1.476941 3.701648 23 C 8.957835 3.316310 7.186078 3.463176 5.082159 24 C 11.319392 2.948331 6.422483 2.568638 4.411508 25 C 10.266843 2.953431 7.171844 3.468465 4.964711 26 C 11.918193 1.224751 3.591399 1.396226 1.379014 27 C 13.532540 3.619775 1.218750 2.846474 1.414467 28 C 12.383401 3.546197 3.577027 1.382490 2.673990 29 C 13.257218 4.069161 2.396456 2.408774 2.385116 30 H 1.862956 10.221125 12.864557 10.154575 11.368592 31 H 5.522708 6.993969 9.447417 7.584424 7.986221 32 H 2.681737 12.030273 15.530815 12.422107 13.685570 33 H 2.868012 11.158391 14.032670 11.820911 12.464230 34 H 11.247529 4.762010 8.284375 4.365368 6.325532 35 H 10.923428 4.472432 8.803918 5.251974 6.584129 36 H 13.108617 2.470770 2.483731 3.239460 1.014293 37 H 8.101357 4.076224 8.303824 5.151726 6.120576 38 H 8.865080 2.744858 6.624674 3.915162 4.520670 39 H 11.097880 3.842861 5.915730 2.050685 4.383170 40 H 8.428884 4.393030 8.117756 4.263496 6.083230 41 H 12.289601 2.733996 6.024816 2.641536 4.056258 42 H 10.625784 2.370268 6.868023 3.614827 4.592280 43 H 12.298966 4.382459 4.508658 2.081544 3.755857 44 H 13.878730 5.150766 2.705229 3.389568 3.376243 21 22 23 24 25 21 C 0.000000 22 C 3.550073 0.000000 23 C 1.514017 2.355799 0.000000 24 C 3.708045 1.544978 2.425559 0.000000 25 C 2.530859 2.440318 1.537487 1.550964 0.000000 26 C 4.159199 2.480930 3.761063 3.104971 3.596819 27 C 6.413648 4.320928 6.043445 5.247690 6.039250 28 C 5.464334 2.473178 4.627770 3.683661 4.760464 29 C 6.407485 3.738872 5.767884 4.857874 5.872970 30 H 7.018272 9.330968 7.640049 9.947968 9.050367 31 H 4.481604 7.275911 5.710485 7.980990 6.998806 32 H 8.551532 11.376951 9.239717 11.493446 10.287611 33 H 8.050412 11.196633 9.202126 11.623870 10.404465 34 H 4.516799 3.085852 3.138341 1.917360 2.299164 35 H 3.889270 4.231658 3.207648 2.905709 1.960978 36 H 5.597248 4.499658 5.574861 5.036405 5.386637 37 H 1.093892 4.353536 2.149231 4.164996 2.726314 38 H 1.093265 3.571058 2.150963 3.841502 2.839110 39 H 4.382852 1.094165 3.069790 2.144898 3.247733 40 H 2.146040 2.959444 1.097787 2.953180 2.163347 41 H 4.415029 2.204428 3.334855 1.096155 2.215009 42 H 2.582432 2.990458 2.180905 2.180839 1.090292 43 H 5.799455 2.583095 4.782916 3.826692 5.009572 44 H 7.366968 4.598758 6.686876 5.753582 6.846876 26 27 28 29 30 26 C 0.000000 27 C 2.518059 0.000000 28 C 2.414668 2.429832 0.000000 29 C 2.844483 1.454895 1.349778 0.000000 30 H 10.484645 11.978156 10.736140 11.607479 0.000000 31 H 7.374251 8.758521 8.321798 8.880602 4.589067 32 H 12.613473 14.567557 13.292270 14.307833 3.942579 33 H 11.703216 13.302894 12.629387 13.337477 3.838074 34 H 5.020082 7.100625 5.292363 6.552553 9.973851 35 H 5.277781 7.716642 6.513020 7.608382 9.938606 36 H 2.029016 2.072977 3.688131 3.306061 11.740954 37 H 4.938146 7.299966 6.410068 7.362971 7.132502 38 H 3.489120 5.682568 5.119308 5.885911 7.692148 39 H 3.335492 4.707879 2.454849 3.804346 9.500975 40 H 4.762971 6.949962 5.289897 6.515067 7.111749 41 H 2.892413 4.922930 3.718120 4.703687 10.942898 42 H 3.312197 5.824283 4.987643 5.924185 9.489398 43 H 3.355985 3.431762 1.084552 2.130906 10.596771 44 H 3.926064 2.187162 2.126108 1.081623 12.174853 31 32 33 34 35 31 H 0.000000 32 H 6.966431 0.000000 33 H 4.595652 4.091027 0.000000 34 H 8.794332 11.067821 11.871792 0.000000 35 H 8.245142 10.456178 11.064550 2.443186 0.000000 36 H 8.069774 13.947006 12.530540 6.943161 6.877828 37 H 4.769308 8.145558 7.847584 4.670664 3.518804 38 H 4.532345 9.366524 8.453039 5.028572 4.317671 39 H 7.876160 11.668582 11.693009 3.172516 4.856171 40 H 5.890102 8.588672 8.974289 3.009244 3.365410 41 H 8.688376 12.443656 12.444705 2.574864 3.199115 42 H 6.958329 10.652809 10.469933 3.217370 2.186647 43 H 8.636080 13.205425 12.790438 5.134617 6.709342 44 H 9.609315 15.036347 14.055122 7.337917 8.572875 36 37 38 39 40 36 H 0.000000 37 H 6.292995 0.000000 38 H 4.670299 1.792024 0.000000 39 H 5.281361 5.190092 4.535947 0.000000 40 H 6.631757 2.528330 3.051911 3.355013 0.000000 41 H 4.599505 4.811260 4.331601 2.812605 3.985371 42 H 4.824216 2.653935 2.531024 3.962801 3.021173 43 H 4.769450 6.748861 5.642964 2.091333 5.240124 44 H 4.220029 8.350802 6.884319 4.463831 7.355972 41 42 43 44 41 H 0.000000 42 H 2.384831 0.000000 43 H 4.038474 5.446787 0.000000 44 H 5.619197 6.962944 2.487426 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.830297 -0.796334 0.563646 2 15 0 -1.341848 -0.431497 -0.832929 3 15 0 -6.459240 0.164243 0.129368 4 8 0 -2.401985 -0.103162 0.432715 5 8 0 -4.852548 0.320391 -0.080190 6 8 0 0.003765 0.034304 -0.124062 7 8 0 -4.105428 -0.743082 2.123160 8 8 0 -1.257120 -2.023116 -0.810371 9 8 0 -6.964484 -0.683907 -1.119123 10 8 0 -7.034278 1.598271 -0.252565 11 8 0 4.185584 3.353730 1.173673 12 8 0 2.381327 3.721537 -0.704149 13 8 0 2.673304 0.570012 0.861372 14 8 0 -3.943140 -2.102203 -0.140562 15 8 0 -1.716186 0.243056 -2.089063 16 8 0 -6.742618 -0.347632 1.499707 17 8 0 4.350276 -0.005539 -1.598771 18 8 0 7.229741 -3.320554 -0.330934 19 7 0 4.922515 -0.118594 0.630693 20 7 0 5.784107 -1.645254 -0.909985 21 6 0 1.019488 0.733102 -0.892211 22 6 0 4.012779 0.984794 0.999844 23 6 0 1.907448 1.490960 0.071856 24 6 0 4.186343 2.308024 0.221451 25 6 0 2.912328 2.396781 -0.658603 26 6 0 4.969892 -0.553165 -0.695335 27 6 0 6.556746 -2.369776 0.027466 28 6 0 5.632701 -0.779696 1.615507 29 6 0 6.429433 -1.842965 1.377644 30 1 0 -5.081922 -0.659548 2.284182 31 1 0 -2.163514 -2.420083 -0.788756 32 1 0 -7.300677 2.093681 0.540399 33 1 0 -6.679022 -1.614130 -1.072730 34 1 0 3.592278 4.035560 0.803665 35 1 0 2.745756 4.167598 -1.484374 36 1 0 5.821036 -1.972348 -1.869378 37 1 0 0.535674 1.431165 -1.581581 38 1 0 1.609365 0.002284 -1.451834 39 1 0 4.234329 1.190275 2.051457 40 1 0 1.285732 2.103983 0.737294 41 1 0 5.107401 2.317915 -0.372779 42 1 0 3.122088 2.020773 -1.660279 43 1 0 5.505865 -0.372397 2.612639 44 1 0 6.977396 -2.329171 2.173412 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2994492 0.0475379 0.0444265 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3629.7240288366 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17046633 A.U. after 12 cycles Convg = 0.6296D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002610089 RMS 0.000563748 Step number 28 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 2.93D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00169 0.00245 0.00260 0.00413 0.00673 Eigenvalues --- 0.01172 0.01332 0.01957 0.02232 0.02404 Eigenvalues --- 0.02520 0.02601 0.02609 0.02665 0.02775 Eigenvalues --- 0.02789 0.02807 0.03173 0.03336 0.04103 Eigenvalues --- 0.04294 0.04524 0.04773 0.05231 0.05293 Eigenvalues --- 0.05338 0.05406 0.05477 0.05481 0.05659 Eigenvalues --- 0.05756 0.05806 0.06038 0.06127 0.06590 Eigenvalues --- 0.06892 0.07629 0.08050 0.08768 0.11598 Eigenvalues --- 0.12006 0.13263 0.13834 0.14256 0.14387 Eigenvalues --- 0.14794 0.15163 0.15369 0.15525 0.15680 Eigenvalues --- 0.15781 0.15950 0.15979 0.16004 0.16007 Eigenvalues --- 0.16083 0.16312 0.16600 0.16678 0.17278 Eigenvalues --- 0.17567 0.17874 0.19220 0.20244 0.20534 Eigenvalues --- 0.21246 0.21592 0.21861 0.22102 0.22212 Eigenvalues --- 0.22430 0.22814 0.23356 0.23612 0.24332 Eigenvalues --- 0.24727 0.25028 0.25313 0.26822 0.27954 Eigenvalues --- 0.28331 0.30917 0.31934 0.33692 0.33886 Eigenvalues --- 0.34141 0.34319 0.34491 0.34924 0.36694 Eigenvalues --- 0.37709 0.38807 0.41455 0.42109 0.45164 Eigenvalues --- 0.48476 0.48513 0.48984 0.50827 0.51225 Eigenvalues --- 0.51481 0.53152 0.54420 0.55495 0.58265 Eigenvalues --- 0.61006 0.61230 0.62298 0.65104 0.76143 Eigenvalues --- 0.77010 0.77601 0.78458 0.90806 0.92254 Eigenvalues --- 0.93485 0.94543 0.94689 0.95868 0.97567 Eigenvalues --- 0.98730 0.99310 0.99902 1.00195 1.00548 Eigenvalues --- 1.037831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.466 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.33566 -0.02048 -0.29584 -0.37770 0.55135 DIIS coeff's: -0.16113 -0.03185 Cosine: 0.588 > 0.560 Length: 1.406 GDIIS step was calculated using 7 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.07581898 RMS(Int)= 0.00196294 Iteration 2 RMS(Cart)= 0.00371469 RMS(Int)= 0.00014680 Iteration 3 RMS(Cart)= 0.00000867 RMS(Int)= 0.00014676 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014676 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.01037 -0.00047 -0.00218 -0.00309 -0.00527 3.00509 R2 3.10893 0.00000 -0.00188 -0.00027 -0.00215 3.10678 R3 2.99426 -0.00033 -0.00001 -0.00029 -0.00030 2.99396 R4 2.81178 0.00039 -0.00011 0.00226 0.00216 2.81394 R5 3.18100 -0.00165 -0.00079 0.00237 0.00158 3.18258 R6 3.00587 -0.00113 -0.00012 -0.00062 -0.00074 3.00513 R7 3.01228 0.00063 -0.00150 -0.00023 -0.00173 3.01055 R8 2.78568 -0.00081 -0.00068 -0.00084 -0.00151 2.78417 R9 3.07611 0.00261 0.00185 0.00619 0.00804 3.08415 R10 3.00779 0.00027 -0.00133 0.00060 -0.00073 3.00706 R11 3.00756 -0.00094 0.00034 -0.00039 -0.00005 3.00752 R12 2.81572 -0.00078 -0.00108 -0.00084 -0.00192 2.81380 R13 2.74503 -0.00054 0.00003 0.00011 0.00014 2.74517 R14 1.87688 -0.00061 -0.00296 -0.00090 -0.00386 1.87301 R15 1.87035 -0.00190 -0.00192 -0.00152 -0.00344 1.86691 R16 1.84086 0.00058 0.00008 0.00141 0.00149 1.84236 R17 1.83721 -0.00024 -0.00056 -0.00018 -0.00074 1.83647 R18 2.67263 0.00102 -0.00296 0.00189 -0.00107 2.67156 R19 1.84557 0.00058 0.00065 0.00080 0.00144 1.84701 R20 2.69842 0.00056 0.00115 0.00073 0.00188 2.70030 R21 1.83267 -0.00001 0.00214 0.00019 0.00233 1.83500 R22 2.66271 0.00069 0.00383 0.00414 0.00795 2.67066 R23 2.71096 -0.00202 -0.00373 -0.00461 -0.00850 2.70246 R24 2.31444 -0.00020 0.00014 -0.00022 -0.00008 2.31436 R25 2.30310 -0.00020 0.00040 -0.00015 0.00025 2.30335 R26 2.79101 -0.00244 -0.00219 -0.00371 -0.00590 2.78511 R27 2.63848 0.00050 -0.00104 0.00124 0.00020 2.63868 R28 2.61253 -0.00002 0.00043 0.00010 0.00053 2.61306 R29 2.60596 -0.00014 -0.00089 -0.00052 -0.00141 2.60455 R30 2.67296 0.00015 -0.00053 0.00031 -0.00021 2.67275 R31 1.91674 -0.00006 0.00011 -0.00015 -0.00004 1.91670 R32 2.86108 -0.00006 0.00112 0.00052 0.00164 2.86271 R33 2.06716 0.00006 -0.00044 0.00006 -0.00039 2.06677 R34 2.06597 -0.00003 0.00093 -0.00033 0.00060 2.06657 R35 2.91959 -0.00034 0.00236 -0.00065 0.00185 2.92144 R36 2.06767 -0.00007 0.00015 -0.00013 0.00002 2.06770 R37 2.90543 0.00078 -0.00589 0.00085 -0.00514 2.90029 R38 2.07452 -0.00000 0.00104 -0.00000 0.00104 2.07555 R39 2.93090 -0.00047 0.00383 -0.00026 0.00368 2.93458 R40 2.07143 0.00049 -0.00140 0.00119 -0.00021 2.07122 R41 2.06035 0.00053 -0.00145 0.00032 -0.00113 2.05923 R42 2.74935 0.00022 -0.00127 -0.00049 -0.00176 2.74759 R43 2.55071 -0.00019 0.00008 -0.00036 -0.00028 2.55043 R44 2.04951 -0.00000 -0.00017 -0.00004 -0.00021 2.04930 R45 2.04397 -0.00001 0.00024 -0.00008 0.00016 2.04413 A1 1.80245 0.00061 0.00292 0.00941 0.01233 1.81478 A2 1.79462 0.00012 -0.00151 -0.00146 -0.00297 1.79165 A3 1.99433 -0.00011 0.00439 -0.00231 0.00211 1.99645 A4 1.82810 -0.00046 0.00194 0.00208 0.00398 1.83208 A5 1.94270 -0.00044 -0.00633 -0.00747 -0.01382 1.92888 A6 2.07390 0.00034 -0.00070 0.00160 0.00089 2.07479 A7 1.71185 0.00059 0.00548 0.00177 0.00723 1.71907 A8 1.79014 -0.00030 -0.00320 -0.00394 -0.00716 1.78298 A9 1.97307 -0.00048 -0.00186 -0.00345 -0.00532 1.96774 A10 1.81432 -0.00059 -0.00412 -0.00215 -0.00625 1.80807 A11 2.04943 0.00016 0.00364 0.00156 0.00521 2.05464 A12 2.07426 0.00057 0.00020 0.00505 0.00522 2.07948 A13 1.83739 0.00015 -0.00753 0.00090 -0.00664 1.83075 A14 1.81244 0.00010 0.00315 0.00137 0.00454 1.81698 A15 1.91672 -0.00022 -0.00036 -0.00335 -0.00372 1.91300 A16 1.74894 -0.00024 0.00404 -0.00237 0.00168 1.75062 A17 2.06913 0.00025 0.00002 0.00329 0.00325 2.07239 A18 2.05051 -0.00002 0.00049 0.00025 0.00072 2.05124 A19 2.14313 -0.00129 -0.00303 -0.00847 -0.01150 2.13164 A20 2.09187 -0.00195 -0.01588 -0.01873 -0.03461 2.05725 A21 2.09064 0.00021 0.00012 0.00250 0.00262 2.09326 A22 1.91040 0.00041 -0.00255 0.00087 -0.00168 1.90872 A23 1.93062 0.00012 0.00664 0.00246 0.00910 1.93971 A24 1.95894 -0.00041 -0.00735 -0.00488 -0.01222 1.94672 A25 1.94165 0.00004 0.00191 -0.00003 0.00188 1.94353 A26 1.83531 0.00136 0.00284 0.00133 0.00417 1.83948 A27 1.88876 0.00045 -0.00065 -0.00248 -0.00313 1.88563 A28 1.95261 -0.00061 -0.00137 -0.00180 -0.00457 1.94804 A29 2.08381 -0.00194 -0.00255 0.00093 -0.00154 2.08226 A30 2.08935 0.00126 0.00240 -0.00174 0.00076 2.09011 A31 2.10629 0.00067 -0.00046 0.00060 0.00026 2.10655 A32 2.24593 -0.00014 0.00032 -0.00010 0.00025 2.24619 A33 2.00878 0.00011 0.00024 0.00043 0.00065 2.00943 A34 2.02842 0.00003 -0.00054 -0.00031 -0.00088 2.02754 A35 1.89039 0.00053 0.00204 0.00181 0.00385 1.89423 A36 1.90814 -0.00009 0.00209 0.00053 0.00261 1.91075 A37 1.90328 -0.00019 -0.00095 -0.00284 -0.00379 1.89949 A38 1.91905 -0.00019 -0.00342 0.00002 -0.00340 1.91564 A39 1.92209 -0.00024 -0.00073 -0.00122 -0.00194 1.92015 A40 1.92052 0.00019 0.00101 0.00169 0.00272 1.92324 A41 1.91885 -0.00034 -0.00537 -0.00086 -0.00600 1.91285 A42 1.88536 0.00072 -0.00229 -0.00079 -0.00353 1.88183 A43 1.92007 -0.00014 0.00200 -0.00009 0.00201 1.92209 A44 2.03166 -0.00112 0.00579 0.00171 0.00777 2.03944 A45 1.82947 0.00098 0.00013 0.00309 0.00312 1.83260 A46 1.87616 -0.00007 -0.00005 -0.00308 -0.00314 1.87302 A47 1.92005 -0.00046 -0.00163 0.00124 -0.00018 1.91987 A48 1.86582 0.00031 0.00102 -0.00199 -0.00173 1.86410 A49 1.90416 0.00029 0.00661 0.00105 0.00782 1.91198 A50 1.95596 -0.00002 -0.00726 0.00074 -0.00619 1.94976 A51 1.91065 0.00012 0.00045 0.00023 0.00058 1.91123 A52 1.90619 -0.00022 0.00122 -0.00131 -0.00000 1.90619 A53 1.86919 0.00045 -0.00276 0.00342 0.00060 1.86979 A54 1.91695 0.00057 -0.00510 0.00093 -0.00417 1.91278 A55 1.93774 -0.00016 0.00612 -0.00255 0.00351 1.94125 A56 1.81586 -0.00074 -0.00221 -0.00172 -0.00430 1.81155 A57 1.95546 -0.00004 0.00373 -0.00236 0.00159 1.95705 A58 1.96287 -0.00007 -0.00052 0.00248 0.00212 1.96499 A59 1.89515 0.00075 -0.00660 0.00120 -0.00505 1.89010 A60 1.95698 -0.00088 0.00822 -0.00618 0.00211 1.95909 A61 1.94141 -0.00011 0.00007 -0.00023 -0.00028 1.94113 A62 1.80655 0.00005 -0.00426 -0.00255 -0.00741 1.79915 A63 1.93804 -0.00018 0.00491 0.00110 0.00612 1.94416 A64 1.92147 0.00038 -0.00252 0.00646 0.00409 1.92556 A65 2.14626 -0.00039 0.00020 0.00069 0.00090 2.14716 A66 2.13885 0.00079 -0.00031 -0.00001 -0.00032 2.13852 A67 1.99803 -0.00040 0.00001 -0.00068 -0.00061 1.99741 A68 2.10172 -0.00008 -0.00056 -0.00011 -0.00069 2.10104 A69 2.21894 -0.00022 0.00070 -0.00046 0.00022 2.21916 A70 1.96252 0.00030 -0.00014 0.00057 0.00047 1.96299 A71 2.15842 -0.00049 -0.00018 -0.00046 -0.00062 2.15780 A72 1.99903 0.00021 -0.00126 0.00045 -0.00083 1.99821 A73 2.12572 0.00028 0.00147 0.00001 0.00146 2.12718 A74 2.09489 0.00006 0.00001 0.00003 0.00007 2.09496 A75 2.06651 0.00003 0.00007 0.00078 0.00083 2.06735 A76 2.12173 -0.00008 -0.00006 -0.00080 -0.00088 2.12086 D1 -1.69965 -0.00073 0.01850 0.05429 0.07278 -1.62687 D2 2.68506 -0.00047 0.01602 0.04951 0.06550 2.75056 D3 0.41320 -0.00093 0.01504 0.05016 0.06524 0.47844 D4 -2.91746 -0.00055 -0.00770 -0.04759 -0.05534 -2.97280 D5 -1.04419 -0.00036 -0.00764 -0.04520 -0.05286 -1.09705 D6 1.21822 -0.00055 -0.01142 -0.04664 -0.05800 1.16022 D7 2.59270 0.00080 0.01378 0.01483 0.02859 2.62130 D8 0.71367 0.00025 0.01050 0.00447 0.01498 0.72865 D9 -1.46817 0.00099 0.01789 0.01159 0.02948 -1.43868 D10 -2.76234 0.00029 0.00634 -0.01979 -0.01343 -2.77577 D11 -0.90652 -0.00023 0.00289 -0.02240 -0.01956 -0.92608 D12 1.34846 -0.00003 -0.00045 -0.02112 -0.02154 1.32692 D13 -2.47307 0.00020 0.00988 0.02000 0.02989 -2.44318 D14 1.97450 0.00047 0.01257 0.02409 0.03666 2.01116 D15 -0.35638 0.00010 0.01319 0.01775 0.03094 -0.32544 D16 0.86644 -0.00026 0.00155 -0.03300 -0.03148 0.83496 D17 2.64247 0.00011 0.00524 -0.03289 -0.02762 2.61485 D18 -1.32399 0.00024 0.00658 -0.02850 -0.02193 -1.34592 D19 -1.58437 0.00016 0.01656 0.06208 0.07858 -1.50580 D20 2.86862 0.00034 0.01349 0.06388 0.07738 2.94599 D21 0.66168 0.00043 0.01111 0.06463 0.07578 0.73746 D22 1.23858 -0.00120 -0.02059 -0.06210 -0.08269 1.15588 D23 3.11535 -0.00114 -0.01786 -0.06120 -0.07909 3.03626 D24 -0.91309 -0.00120 -0.01386 -0.06065 -0.07448 -0.98757 D25 -1.83905 0.00028 0.00792 0.02883 0.03675 -1.80230 D26 2.54753 0.00017 0.01380 0.02825 0.04205 2.58957 D27 0.28078 0.00005 0.01015 0.02573 0.03589 0.31667 D28 2.77920 -0.00015 -0.00656 -0.02085 -0.02741 2.75179 D29 0.68827 -0.00019 -0.00485 -0.02225 -0.02711 0.66116 D30 -1.41220 -0.00025 -0.00678 -0.02291 -0.02970 -1.44189 D31 -2.34303 0.00045 -0.01772 0.02918 0.01160 -2.33143 D32 -0.38161 0.00009 -0.02436 0.02938 0.00489 -0.37671 D33 1.80032 0.00030 -0.02433 0.03143 0.00709 1.80741 D34 -2.66296 0.00014 -0.05411 -0.01800 -0.07238 -2.73535 D35 1.63493 0.00011 -0.04965 -0.01225 -0.06160 1.57333 D36 -0.52525 0.00034 -0.05235 -0.01596 -0.06832 -0.59357 D37 -2.24383 0.00098 -0.01385 -0.01495 -0.02872 -2.27256 D38 -0.00995 -0.00017 -0.01182 -0.01394 -0.02552 -0.03547 D39 2.03318 0.00008 -0.01210 -0.01814 -0.03020 2.00298 D40 2.39488 0.00035 0.01559 0.02292 0.03846 2.43334 D41 0.26716 0.00045 0.02481 0.02252 0.04714 0.31430 D42 -1.79212 0.00039 0.01930 0.02461 0.04396 -1.74816 D43 1.16927 -0.00016 0.00387 -0.00320 0.00047 1.16974 D44 -0.98105 0.00001 0.00689 -0.00272 0.00435 -0.97670 D45 -3.05090 0.00005 0.00359 -0.00202 0.00158 -3.04932 D46 -1.88011 -0.00002 0.00751 -0.00062 0.00669 -1.87342 D47 2.25275 0.00015 0.01053 -0.00014 0.01058 2.26333 D48 0.18290 0.00019 0.00723 0.00056 0.00780 0.19071 D49 0.08341 0.00004 -0.00068 -0.00119 -0.00179 0.08162 D50 -3.06880 -0.00010 -0.00409 -0.00101 -0.00500 -3.07379 D51 3.13188 -0.00008 -0.00411 -0.00393 -0.00805 3.12383 D52 -0.02033 -0.00021 -0.00752 -0.00374 -0.01126 -0.03159 D53 3.07738 -0.00016 -0.00044 -0.00068 -0.00101 3.07637 D54 -0.06935 -0.00014 0.00269 -0.00069 0.00209 -0.06726 D55 0.02921 0.00012 0.00349 0.00192 0.00540 0.03461 D56 -3.11753 0.00015 0.00661 0.00191 0.00850 -3.10903 D57 3.13684 -0.00000 0.00298 0.00391 0.00693 -3.13941 D58 0.00582 0.00014 0.00638 0.00372 0.01012 0.01593 D59 -0.01676 0.00004 0.00450 0.00505 0.00957 -0.00719 D60 3.13540 0.00018 0.00790 0.00486 0.01275 -3.13503 D61 -3.14081 -0.00004 -0.00303 0.00074 -0.00229 3.14009 D62 0.00168 0.00002 -0.00076 -0.00151 -0.00227 -0.00059 D63 0.01291 -0.00008 -0.00456 -0.00041 -0.00495 0.00795 D64 -3.12779 -0.00002 -0.00229 -0.00266 -0.00493 -3.13272 D65 1.18694 -0.00002 0.00340 -0.00727 -0.00362 1.18332 D66 -3.02302 0.00005 -0.00113 -0.00847 -0.00983 -3.03285 D67 -0.90531 -0.00017 -0.00402 -0.00947 -0.01350 -0.91882 D68 -3.01216 0.00008 0.00516 -0.00553 -0.00013 -3.01229 D69 -0.93894 0.00015 0.00063 -0.00673 -0.00633 -0.94527 D70 1.17877 -0.00007 -0.00227 -0.00773 -0.01001 1.16876 D71 -0.89302 0.00003 0.00376 -0.00420 -0.00020 -0.89322 D72 1.18021 0.00010 -0.00077 -0.00540 -0.00641 1.17380 D73 -2.98527 -0.00011 -0.00367 -0.00640 -0.01008 -2.99536 D74 1.78404 0.00027 -0.01281 0.00137 -0.01148 1.77256 D75 -0.24551 -0.00022 -0.00469 -0.00035 -0.00502 -0.25053 D76 -2.37038 0.00035 -0.00476 -0.00097 -0.00573 -2.37612 D77 -2.33155 -0.00042 -0.01754 0.00083 -0.01673 -2.34828 D78 1.92209 -0.00091 -0.00941 -0.00089 -0.01027 1.91182 D79 -0.20279 -0.00034 -0.00949 -0.00151 -0.01098 -0.21377 D80 -0.28730 0.00009 -0.01389 0.00358 -0.01027 -0.29757 D81 -2.31684 -0.00040 -0.00577 0.00186 -0.00382 -2.32065 D82 1.84147 0.00017 -0.00584 0.00124 -0.00453 1.83694 D83 -2.48617 -0.00012 -0.03034 -0.01363 -0.04393 -2.53009 D84 -0.40392 -0.00076 -0.02619 -0.02153 -0.04762 -0.45154 D85 1.65726 -0.00036 -0.02926 -0.01485 -0.04410 1.61316 D86 1.69205 0.00026 -0.02460 -0.01430 -0.03895 1.65310 D87 -2.50889 -0.00038 -0.02045 -0.02220 -0.04264 -2.55153 D88 -0.44771 0.00001 -0.02351 -0.01553 -0.03913 -0.48684 D89 -0.42822 0.00027 -0.02137 -0.01418 -0.03563 -0.46385 D90 1.65403 -0.00036 -0.01722 -0.02208 -0.03932 1.61471 D91 -2.56798 0.00003 -0.02029 -0.01541 -0.03581 -2.60379 D92 0.42892 0.00041 0.01847 0.00635 0.02477 0.45368 D93 -1.61031 -0.00008 0.02472 0.00935 0.03398 -1.57634 D94 2.60021 -0.00008 0.02253 0.00639 0.02899 2.62920 D95 2.42474 0.00080 0.01181 0.00981 0.02147 2.44622 D96 0.38551 0.00030 0.01806 0.01280 0.03068 0.41619 D97 -1.68715 0.00031 0.01587 0.00984 0.02570 -1.66145 D98 -1.73849 0.00025 0.01470 0.00720 0.02181 -1.71668 D99 2.50547 -0.00025 0.02096 0.01019 0.03102 2.53648 D100 0.43280 -0.00025 0.01876 0.00724 0.02603 0.45884 D101 -3.13539 -0.00006 -0.00147 -0.00319 -0.00467 -3.14005 D102 -0.00405 -0.00004 0.00159 -0.00246 -0.00085 -0.00490 D103 0.00524 -0.00012 -0.00393 -0.00075 -0.00469 0.00054 D104 3.13657 -0.00010 -0.00087 -0.00002 -0.00087 3.13570 D105 -0.02077 0.00007 0.00269 0.00051 0.00322 -0.01755 D106 3.13141 0.00005 -0.00048 -0.00025 -0.00072 3.13069 D107 3.12632 0.00004 -0.00064 0.00052 -0.00009 3.12623 D108 -0.00468 0.00002 -0.00381 -0.00025 -0.00404 -0.00872 Item Value Threshold Converged? Maximum Force 0.002610 0.002500 NO RMS Force 0.000564 0.001667 YES Maximum Displacement 0.372692 0.010000 NO RMS Displacement 0.076134 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.866046 0.000000 3 P 2.806284 5.181815 0.000000 4 O 1.590227 1.684149 4.079554 0.000000 5 O 1.644037 3.625850 1.632060 2.548493 0.000000 6 O 3.985912 1.590247 6.457946 2.481245 4.857511 7 O 1.584333 4.065266 3.215702 2.478462 2.560992 8 O 3.151055 1.593114 5.623866 2.550381 4.298743 9 O 3.475749 5.499435 1.591266 4.792198 2.555550 10 O 4.083044 6.034299 1.591509 5.033936 2.542150 11 O 8.969492 6.946581 11.105625 7.400485 9.532796 12 O 7.728505 5.536536 9.520535 6.184436 7.947032 13 O 6.658260 4.474812 9.180532 5.137149 7.588024 14 O 1.489071 3.170916 3.316443 2.588759 2.576083 15 O 3.519003 1.473317 5.135571 2.631649 3.640453 16 O 3.077927 5.850527 1.489000 4.477387 2.551803 17 O 8.569551 5.840668 10.976443 7.116585 9.368650 18 O 11.482430 9.152219 14.186903 10.258864 12.688603 19 N 8.815484 6.484317 11.416861 7.351025 9.827780 20 N 9.856098 7.321228 12.465268 8.511374 10.904736 21 C 5.281569 2.635287 7.537912 3.760984 5.910613 22 C 8.058203 5.848013 10.546882 6.527171 8.949470 23 C 6.186199 3.881295 8.467123 4.600114 6.844417 24 C 8.584069 6.260612 10.843353 6.998729 9.226447 25 C 7.539386 5.103977 9.645094 5.958114 8.022433 26 C 8.960574 6.388275 11.512169 7.526662 9.916713 27 C 10.603438 8.258434 13.304249 9.310977 11.775468 28 C 9.548951 7.432953 12.237211 8.160268 10.691925 29 C 10.394482 8.251498 13.131060 9.078890 11.609056 30 H 2.129255 4.870955 2.697138 3.303505 2.577853 31 H 2.667521 2.156177 4.982554 2.613752 3.845919 32 H 4.523265 6.588459 2.145648 5.426099 3.077721 33 H 3.228895 5.244585 2.149822 4.620588 2.787041 34 H 8.754448 6.783365 10.711932 7.194761 9.157219 35 H 8.476663 6.191804 10.161450 6.956993 8.603492 36 H 10.142043 7.516338 12.684297 8.840682 11.138792 37 H 5.327697 2.745206 7.262423 3.868110 5.650699 38 H 5.861657 3.059387 8.181012 4.442860 6.581882 39 H 8.417398 6.476852 10.910809 6.922430 9.352438 40 H 5.867913 3.970306 8.023254 4.294496 6.435571 41 H 9.512088 7.051847 11.768357 7.930848 10.141977 42 H 7.822346 5.170819 9.904493 6.282298 8.281738 43 H 9.564554 7.671921 12.235006 8.188397 10.717821 44 H 11.075685 9.088217 13.842870 9.814411 12.356445 6 7 8 9 10 6 O 0.000000 7 O 4.777282 0.000000 8 O 2.501577 4.310829 0.000000 9 O 6.973281 4.270891 5.656511 0.000000 10 O 7.249838 4.480322 6.753565 2.443551 0.000000 11 O 5.460482 9.223965 7.885698 11.962684 11.473144 12 O 4.406474 8.317365 6.773887 10.250607 9.683487 13 O 2.895506 7.059395 5.014077 9.828577 9.903451 14 O 4.484472 2.646898 2.752678 3.306476 4.749173 15 O 2.622850 4.913678 2.644791 5.276847 5.678751 16 O 6.957768 2.741396 6.137860 2.650992 2.634479 17 O 4.641425 9.363008 6.122655 11.282241 11.631355 18 O 8.013772 12.027046 8.739054 14.387975 15.166700 19 N 5.002126 9.239634 6.700978 11.945289 12.187194 20 N 6.120585 10.510980 7.187109 12.721158 13.310298 21 C 1.452679 6.137343 3.588670 8.004634 8.134957 22 C 4.278660 8.405250 6.370983 11.217984 11.210492 23 C 2.409148 6.741269 4.821322 9.132302 9.009662 24 C 4.775153 9.030977 7.060282 11.535781 11.303170 25 C 3.782696 8.168003 6.085992 10.271261 10.025708 26 C 5.076126 9.602621 6.508369 11.871249 12.270026 27 C 7.020141 11.112380 7.990216 13.597383 14.237879 28 C 5.958808 9.815936 7.475990 12.795154 13.102214 29 C 6.879406 10.709205 8.081580 13.579831 14.070648 30 H 5.696359 0.991157 5.112766 3.860389 3.961243 31 H 3.331329 3.886217 0.987925 4.888065 6.227277 32 H 7.674836 4.611671 7.374852 3.264411 0.971820 33 H 6.737262 4.083816 5.138406 0.974935 3.329950 34 H 5.403903 9.049408 7.882445 11.595165 10.957561 35 H 5.158296 9.152696 7.417789 10.821969 10.239915 36 H 6.462441 10.922236 7.319997 12.824731 13.512524 37 H 2.089488 6.306188 3.975564 7.706969 7.670454 38 H 2.081303 6.815223 3.599327 8.476026 8.853223 39 H 4.887122 8.565668 6.995401 11.693350 11.588543 40 H 2.594151 6.244361 5.092179 8.855541 8.493076 41 H 5.615997 10.035200 7.774334 12.385895 12.211761 42 H 4.008207 8.623827 6.042131 10.373709 10.289547 43 H 6.151001 9.662805 7.793137 12.911255 13.092126 44 H 7.724672 11.281621 8.842340 14.317692 14.833658 11 12 13 14 15 11 O 0.000000 12 O 2.636508 0.000000 13 O 3.177971 3.535662 0.000000 14 O 9.815424 8.573245 7.204845 0.000000 15 O 7.377626 5.495750 5.300767 3.784149 0.000000 16 O 11.480713 10.179586 9.513032 3.641845 6.126221 17 O 4.360246 4.292326 3.025292 8.766092 6.180593 18 O 7.501212 8.550022 6.100387 11.357529 9.891077 19 N 3.599069 4.795858 2.359385 9.159648 7.230146 20 N 5.654250 6.346629 4.202056 9.876545 7.923660 21 C 4.572313 3.256700 2.412871 5.766678 3.029447 22 C 2.382470 3.621676 1.413252 8.616508 6.565243 23 C 3.109452 2.402953 1.430082 6.863554 4.399654 24 C 1.413727 2.476621 2.392610 9.250183 6.668571 25 C 2.425414 1.428935 2.381127 8.207155 5.294150 26 C 4.407352 4.987921 2.985493 9.144063 6.955741 27 C 6.312908 7.415555 4.932702 10.599982 9.018015 28 C 4.417433 6.024946 3.332385 9.853870 8.330640 29 C 5.681615 7.192611 4.485359 10.538905 9.151037 30 H 10.091553 9.107686 8.022526 3.030026 5.550134 31 H 8.768902 7.608510 5.927612 1.896505 3.014707 32 H 11.610193 9.916257 10.200334 5.359402 6.329326 33 H 11.925101 10.325248 9.589054 2.680724 5.188722 34 H 0.977396 1.966144 3.574672 9.677169 7.061839 35 H 3.104418 0.971041 4.292483 9.271543 5.975953 36 H 6.352620 6.736870 4.876676 10.058677 7.985748 37 H 4.920440 3.018929 3.353100 5.883736 2.595945 38 H 4.968439 3.833307 2.605159 6.097798 3.407630 39 H 2.335193 4.188496 2.063670 9.063973 7.303853 40 H 3.121110 2.428509 2.074270 6.755639 4.518250 41 H 2.078919 3.080091 3.244945 10.096614 7.364572 42 H 3.313152 2.087199 2.919510 8.331847 5.192276 43 H 4.224668 6.138914 3.453825 9.986246 8.650125 44 H 6.429994 8.131350 5.343568 11.207029 10.066379 16 17 18 19 20 16 O 0.000000 17 O 11.583023 0.000000 18 O 14.510736 4.568955 0.000000 19 N 11.749359 2.305122 4.060989 0.000000 20 N 12.912480 2.283601 2.286874 2.332824 0.000000 21 C 8.179775 3.540114 7.484117 4.304713 5.377322 22 C 10.873091 2.798670 5.532653 1.473819 3.697210 23 C 8.960992 3.333587 7.192757 3.464821 5.092953 24 C 11.309242 2.949796 6.426339 2.573007 4.413467 25 C 10.251252 2.942493 7.162582 3.463551 4.954476 26 C 11.984703 1.224707 3.590467 1.396332 1.378267 27 C 13.624310 3.618979 1.218881 2.845305 1.414356 28 C 12.433673 3.546934 3.576392 1.382769 2.673624 29 C 13.326162 4.069051 2.395849 2.408493 2.384619 30 H 1.872789 10.310139 13.007171 10.221685 11.490847 31 H 5.458029 7.107055 9.592272 7.651057 8.123306 32 H 2.688325 12.102084 15.644142 12.524921 13.784009 33 H 2.885446 10.995971 13.865091 11.625568 12.299553 34 H 11.153699 4.762237 8.295520 4.371508 6.331427 35 H 10.907470 4.445863 8.773870 5.230213 6.554124 36 H 13.217715 2.470231 2.482146 3.238901 1.014271 37 H 8.060281 4.137516 8.357072 5.179041 6.177732 38 H 8.854860 2.815529 6.689875 3.962528 4.591515 39 H 11.108132 3.841504 5.915771 2.050395 4.381939 40 H 8.438172 4.405049 8.115602 4.251954 6.086307 41 H 12.290657 2.745909 6.038116 2.653068 4.067905 42 H 10.618611 2.344079 6.843649 3.596903 4.567135 43 H 12.328185 4.382520 4.508599 2.081158 3.755274 44 H 13.946405 5.150726 2.705424 3.389182 3.376114 21 22 23 24 25 21 C 0.000000 22 C 3.562119 0.000000 23 C 1.514883 2.351887 0.000000 24 C 3.713896 1.545958 2.417870 0.000000 25 C 2.524024 2.438516 1.534767 1.552912 0.000000 26 C 4.206368 2.477182 3.771419 3.107879 3.587554 27 C 6.456207 4.316703 6.048360 5.252083 6.030816 28 C 5.484706 2.471232 4.622931 3.691607 4.757562 29 C 6.434770 3.736144 5.765447 4.865768 5.868130 30 H 7.024700 9.362812 7.648987 9.942589 9.042949 31 H 4.493111 7.302299 5.713561 7.998739 7.002435 32 H 8.570889 11.476672 9.314344 11.555393 10.333335 33 H 7.840872 10.994461 9.009977 11.424556 10.210564 34 H 4.472185 3.085591 3.097769 1.920301 2.297374 35 H 3.893500 4.216689 3.215283 2.880313 1.960641 36 H 5.661551 4.495919 5.592465 5.036189 5.375458 37 H 1.093687 4.360056 2.147370 4.164305 2.718124 38 H 1.093580 3.595826 2.150554 3.860249 2.827156 39 H 4.380779 1.094177 3.055116 2.143398 3.246388 40 H 2.147630 2.941316 1.098335 2.924719 2.161367 41 H 4.440145 2.206343 3.337026 1.096044 2.218163 42 H 2.588344 2.977632 2.182423 2.185091 1.089696 43 H 5.804354 2.581467 4.769683 3.835349 5.008418 44 H 7.388836 4.596245 6.681229 5.762318 6.842929 26 27 28 29 30 26 C 0.000000 27 C 2.517441 0.000000 28 C 2.415181 2.428942 0.000000 29 C 2.844421 1.453963 1.349632 0.000000 30 H 10.577981 12.099938 10.801729 11.698027 0.000000 31 H 7.481219 8.882238 8.376378 8.960321 4.574921 32 H 12.703160 14.677747 13.405998 14.423863 4.000180 33 H 11.527826 13.123922 12.418752 13.132915 3.772698 34 H 5.024419 7.111333 5.305337 6.567566 9.871182 35 H 5.251146 7.688648 6.494057 7.586245 9.923476 36 H 2.028736 2.072316 3.687811 3.305100 11.886702 37 H 4.987629 7.346961 6.429113 7.391628 7.109729 38 H 3.554351 5.744593 5.159801 5.933695 7.716490 39 H 3.334424 4.707632 2.456850 3.806154 9.510996 40 H 4.764837 6.944887 5.269775 6.499109 7.111555 41 H 2.905829 4.937165 3.733777 4.721015 10.953193 42 H 3.288201 5.800983 4.971494 5.905004 9.497598 43 H 3.355851 3.431216 1.084441 2.131532 10.632898 44 H 3.926075 2.186916 2.125533 1.081705 12.261827 31 32 33 34 35 31 H 0.000000 32 H 6.880632 0.000000 33 H 4.281299 4.102684 0.000000 34 H 8.734209 11.075427 11.631668 0.000000 35 H 8.259801 10.500205 10.922853 2.426552 0.000000 36 H 8.241097 14.043772 12.391235 6.946307 6.845036 37 H 4.780372 8.124841 7.655182 4.610826 3.523289 38 H 4.565263 9.363340 8.224440 5.002528 4.309003 39 H 7.877795 11.775960 11.477331 3.171286 4.840839 40 H 5.882637 8.698604 8.809786 2.934274 3.378592 41 H 8.738858 12.500358 12.260589 2.582272 3.159098 42 H 6.981484 10.684927 10.282814 3.228727 2.200195 43 H 8.654681 13.321223 12.561743 5.149002 6.694697 44 H 9.678185 15.159001 13.841416 7.355372 8.552188 36 37 38 39 40 36 H 0.000000 37 H 6.365438 0.000000 38 H 4.751833 1.793818 0.000000 39 H 5.280169 5.180234 4.551254 0.000000 40 H 6.644271 2.523067 3.053156 3.319457 0.000000 41 H 4.607145 4.831806 4.373848 2.810506 3.963810 42 H 4.798296 2.675233 2.520198 3.952732 3.028837 43 H 4.768942 6.750639 5.668671 2.093928 5.208356 44 H 4.219353 8.373880 6.927414 4.465983 7.335410 41 42 43 44 41 H 0.000000 42 H 2.397450 0.000000 43 H 4.053306 5.433573 0.000000 44 H 5.637047 6.944786 2.487810 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.844889 -0.747872 0.620372 2 15 0 -1.373577 -0.418272 -0.793205 3 15 0 -6.452834 0.131828 0.072669 4 8 0 -2.401810 -0.090753 0.499786 5 8 0 -4.843275 0.355156 -0.079206 6 8 0 0.001127 0.000027 -0.111955 7 8 0 -4.144630 -0.644669 2.172666 8 8 0 -1.324783 -2.010630 -0.788053 9 8 0 -6.846992 -0.833781 -1.129149 10 8 0 -7.084365 1.499071 -0.441837 11 8 0 4.120903 3.333402 1.204448 12 8 0 2.345958 3.681969 -0.713689 13 8 0 2.687823 0.521250 0.833533 14 8 0 -3.976280 -2.070484 -0.051020 15 8 0 -1.768539 0.283514 -2.026965 16 8 0 -6.769382 -0.291618 1.464651 17 8 0 4.392565 0.018102 -1.614546 18 8 0 7.313268 -3.268761 -0.373026 19 7 0 4.948200 -0.119909 0.618347 20 7 0 5.849314 -1.605345 -0.938426 21 6 0 1.001357 0.720500 -0.880549 22 6 0 4.020880 0.962384 0.993660 23 6 0 1.909945 1.456976 0.082229 24 6 0 4.169681 2.302810 0.237946 25 6 0 2.901437 2.366688 -0.655928 26 6 0 5.013178 -0.532921 -0.713923 27 6 0 6.620270 -2.336169 -0.004657 28 6 0 5.653530 -0.790661 1.600515 29 6 0 6.466113 -1.839473 1.353112 30 1 0 -5.122197 -0.561969 2.313786 31 1 0 -2.232682 -2.394658 -0.722964 32 1 0 -7.382829 2.052112 0.299445 33 1 0 -6.449434 -1.717658 -1.023289 34 1 0 3.506326 4.000945 0.841150 35 1 0 2.754262 4.148254 -1.461209 36 1 0 5.908967 -1.910324 -1.903919 37 1 0 0.506402 1.436423 -1.542838 38 1 0 1.580953 0.002073 -1.466934 39 1 0 4.228032 1.159251 2.049858 40 1 0 1.303175 2.064288 0.767315 41 1 0 5.097458 2.348015 -0.343860 42 1 0 3.121916 1.987530 -1.653458 43 1 0 5.505602 -0.404795 2.603130 44 1 0 7.009895 -2.333134 2.147269 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3049851 0.0472722 0.0443176 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3633.4443732997 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17099851 A.U. after 12 cycles Convg = 0.6555D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003143096 RMS 0.000597200 Step number 29 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 3.53D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00102 0.00235 0.00264 0.00374 0.00646 Eigenvalues --- 0.01175 0.01324 0.01880 0.02249 0.02382 Eigenvalues --- 0.02482 0.02594 0.02603 0.02665 0.02735 Eigenvalues --- 0.02789 0.02804 0.02976 0.03348 0.03919 Eigenvalues --- 0.04282 0.04560 0.04781 0.05256 0.05335 Eigenvalues --- 0.05380 0.05394 0.05469 0.05493 0.05625 Eigenvalues --- 0.05736 0.05794 0.06020 0.06091 0.06608 Eigenvalues --- 0.06907 0.07637 0.08189 0.08835 0.11578 Eigenvalues --- 0.11798 0.13296 0.13862 0.14333 0.14418 Eigenvalues --- 0.14787 0.15211 0.15359 0.15573 0.15682 Eigenvalues --- 0.15931 0.15957 0.15989 0.16003 0.16017 Eigenvalues --- 0.16081 0.16334 0.16581 0.17099 0.17241 Eigenvalues --- 0.17653 0.17952 0.19254 0.20425 0.21139 Eigenvalues --- 0.21503 0.21708 0.21933 0.22101 0.22280 Eigenvalues --- 0.22461 0.22882 0.23513 0.23764 0.24335 Eigenvalues --- 0.24780 0.25026 0.25345 0.27373 0.28046 Eigenvalues --- 0.28361 0.31808 0.33687 0.33883 0.34084 Eigenvalues --- 0.34309 0.34411 0.34794 0.35752 0.37628 Eigenvalues --- 0.38457 0.38679 0.41665 0.42163 0.45136 Eigenvalues --- 0.48013 0.48496 0.48976 0.50860 0.51216 Eigenvalues --- 0.51817 0.53273 0.53598 0.55268 0.58053 Eigenvalues --- 0.61011 0.61160 0.62299 0.65346 0.76207 Eigenvalues --- 0.77146 0.77580 0.78880 0.90613 0.92293 Eigenvalues --- 0.93282 0.94559 0.95514 0.96401 0.97573 Eigenvalues --- 0.98706 0.99150 0.99948 1.00155 1.00354 Eigenvalues --- 1.054381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.893 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.95380 -0.95380 Cosine: 0.893 > 0.500 Length: 1.120 GDIIS step was calculated using 2 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.24285414 RMS(Int)= 0.01710926 Iteration 2 RMS(Cart)= 0.05099756 RMS(Int)= 0.00128338 Iteration 3 RMS(Cart)= 0.00202025 RMS(Int)= 0.00036309 Iteration 4 RMS(Cart)= 0.00000480 RMS(Int)= 0.00036308 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036308 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00509 0.00122 -0.00503 -0.00637 -0.01140 2.99369 R2 3.10678 0.00034 -0.00205 -0.00296 -0.00501 3.10177 R3 2.99396 -0.00052 -0.00029 0.00017 -0.00011 2.99384 R4 2.81394 0.00161 0.00206 0.00685 0.00891 2.82285 R5 3.18258 0.00036 0.00150 0.00888 0.01038 3.19297 R6 3.00513 -0.00129 -0.00071 -0.00045 -0.00116 3.00397 R7 3.01055 0.00078 -0.00165 -0.00192 -0.00358 3.00697 R8 2.78417 -0.00015 -0.00144 -0.00155 -0.00299 2.78117 R9 3.08415 0.00282 0.00767 0.01625 0.02392 3.10806 R10 3.00706 0.00022 -0.00070 -0.00002 -0.00071 3.00634 R11 3.00752 -0.00132 -0.00004 0.00028 0.00023 3.00775 R12 2.81380 0.00014 -0.00183 -0.00174 -0.00357 2.81024 R13 2.74517 -0.00050 0.00013 0.00133 0.00147 2.74663 R14 1.87301 0.00081 -0.00368 -0.00281 -0.00649 1.86652 R15 1.86691 -0.00017 -0.00328 -0.00127 -0.00455 1.86236 R16 1.84236 0.00126 0.00143 0.00486 0.00629 1.84865 R17 1.83647 0.00018 -0.00070 0.00006 -0.00064 1.83583 R18 2.67156 0.00101 -0.00102 0.00097 -0.00005 2.67151 R19 1.84701 -0.00018 0.00138 0.00017 0.00154 1.84855 R20 2.70030 0.00010 0.00179 0.00108 0.00287 2.70317 R21 1.83500 -0.00082 0.00222 0.00132 0.00354 1.83854 R22 2.67066 -0.00031 0.00758 0.00765 0.01552 2.68618 R23 2.70246 -0.00035 -0.00810 -0.00621 -0.01456 2.68790 R24 2.31436 -0.00069 -0.00008 -0.00109 -0.00117 2.31320 R25 2.30335 -0.00035 0.00024 -0.00025 -0.00002 2.30333 R26 2.78511 -0.00160 -0.00563 -0.00843 -0.01406 2.77105 R27 2.63868 0.00116 0.00019 0.00240 0.00259 2.64127 R28 2.61306 0.00010 0.00050 0.00084 0.00134 2.61440 R29 2.60455 0.00048 -0.00135 -0.00044 -0.00179 2.60275 R30 2.67275 0.00019 -0.00020 0.00048 0.00028 2.67302 R31 1.91670 -0.00004 -0.00004 -0.00011 -0.00015 1.91655 R32 2.86271 -0.00038 0.00156 0.00001 0.00157 2.86429 R33 2.06677 0.00009 -0.00037 -0.00048 -0.00085 2.06592 R34 2.06657 -0.00020 0.00057 -0.00048 0.00009 2.06666 R35 2.92144 -0.00030 0.00177 0.00161 0.00386 2.92530 R36 2.06770 -0.00001 0.00002 0.00013 0.00015 2.06785 R37 2.90029 0.00167 -0.00490 -0.00009 -0.00559 2.89470 R38 2.07555 -0.00007 0.00099 0.00116 0.00215 2.07770 R39 2.93458 -0.00150 0.00351 -0.00132 0.00225 2.93683 R40 2.07122 0.00059 -0.00020 0.00010 -0.00010 2.07112 R41 2.05923 0.00067 -0.00107 0.00058 -0.00050 2.05873 R42 2.74759 0.00075 -0.00168 -0.00048 -0.00215 2.74544 R43 2.55043 -0.00009 -0.00026 -0.00026 -0.00051 2.54992 R44 2.04930 0.00005 -0.00020 -0.00013 -0.00033 2.04897 R45 2.04413 -0.00006 0.00015 -0.00001 0.00014 2.04426 A1 1.81478 0.00028 0.01176 0.02474 0.03651 1.85129 A2 1.79165 0.00004 -0.00283 -0.00426 -0.00724 1.78441 A3 1.99645 0.00030 0.00201 0.00398 0.00618 2.00262 A4 1.83208 -0.00020 0.00380 0.00291 0.00659 1.83868 A5 1.92888 -0.00033 -0.01318 -0.02183 -0.03506 1.89382 A6 2.07479 -0.00005 0.00085 -0.00084 -0.00009 2.07470 A7 1.71907 -0.00081 0.00689 0.00121 0.00809 1.72717 A8 1.78298 0.00184 -0.00683 0.00419 -0.00262 1.78036 A9 1.96774 -0.00038 -0.00508 -0.00684 -0.01192 1.95582 A10 1.80807 -0.00008 -0.00596 -0.00337 -0.00931 1.79876 A11 2.05464 -0.00042 0.00497 -0.00067 0.00432 2.05896 A12 2.07948 -0.00001 0.00498 0.00546 0.01042 2.08990 A13 1.83075 0.00011 -0.00633 -0.01039 -0.01675 1.81401 A14 1.81698 -0.00005 0.00433 0.00715 0.01153 1.82851 A15 1.91300 -0.00013 -0.00355 -0.01122 -0.01475 1.89825 A16 1.75062 0.00003 0.00160 0.00504 0.00663 1.75725 A17 2.07239 0.00029 0.00310 0.00958 0.01252 2.08491 A18 2.05124 -0.00024 0.00069 -0.00032 0.00031 2.05155 A19 2.13164 0.00314 -0.01097 0.00757 -0.00339 2.12825 A20 2.05725 -0.00018 -0.03301 -0.05911 -0.09213 1.96513 A21 2.09326 0.00038 0.00250 0.00546 0.00797 2.10123 A22 1.90872 0.00036 -0.00160 -0.00536 -0.00696 1.90177 A23 1.93971 -0.00023 0.00868 0.01090 0.01957 1.95928 A24 1.94672 0.00006 -0.01166 -0.01672 -0.02838 1.91834 A25 1.94353 -0.00007 0.00179 0.00036 0.00215 1.94568 A26 1.83948 0.00049 0.00398 0.00160 0.00558 1.84506 A27 1.88563 0.00075 -0.00299 -0.00010 -0.00309 1.88254 A28 1.94804 -0.00055 -0.00436 -0.00637 -0.01342 1.93462 A29 2.08226 -0.00080 -0.00147 -0.00014 -0.00162 2.08065 A30 2.09011 0.00039 0.00072 -0.00059 0.00013 2.09024 A31 2.10655 0.00040 0.00025 0.00045 0.00066 2.10721 A32 2.24619 -0.00009 0.00024 0.00055 0.00077 2.24695 A33 2.00943 0.00002 0.00062 0.00021 0.00084 2.01026 A34 2.02754 0.00008 -0.00084 -0.00076 -0.00159 2.02595 A35 1.89423 -0.00002 0.00367 0.00159 0.00525 1.89949 A36 1.91075 -0.00015 0.00249 0.00197 0.00446 1.91521 A37 1.89949 0.00003 -0.00361 -0.00470 -0.00831 1.89118 A38 1.91564 0.00026 -0.00325 -0.00022 -0.00348 1.91216 A39 1.92015 -0.00007 -0.00186 -0.00070 -0.00255 1.91759 A40 1.92324 -0.00006 0.00259 0.00204 0.00464 1.92787 A41 1.91285 0.00014 -0.00572 -0.00424 -0.00959 1.90326 A42 1.88183 0.00084 -0.00336 -0.00242 -0.00665 1.87519 A43 1.92209 -0.00034 0.00192 0.00009 0.00222 1.92431 A44 2.03944 -0.00159 0.00741 0.00252 0.01047 2.04991 A45 1.83260 0.00079 0.00298 0.00511 0.00792 1.84052 A46 1.87302 0.00016 -0.00300 -0.00083 -0.00397 1.86904 A47 1.91987 -0.00040 -0.00017 -0.00196 -0.00156 1.91831 A48 1.86410 -0.00027 -0.00165 -0.00622 -0.00982 1.85428 A49 1.91198 0.00029 0.00746 0.00903 0.01702 1.92900 A50 1.94976 0.00090 -0.00591 0.00260 -0.00237 1.94739 A51 1.91123 -0.00011 0.00055 -0.00009 -0.00002 1.91121 A52 1.90619 -0.00041 -0.00000 -0.00326 -0.00304 1.90315 A53 1.86979 0.00023 0.00057 0.00175 0.00213 1.87192 A54 1.91278 0.00049 -0.00398 0.00035 -0.00344 1.90934 A55 1.94125 -0.00026 0.00335 -0.00261 0.00058 1.94184 A56 1.81155 -0.00025 -0.00411 -0.00277 -0.00765 1.80390 A57 1.95705 -0.00020 0.00151 -0.00026 0.00185 1.95890 A58 1.96499 0.00002 0.00203 0.00352 0.00580 1.97079 A59 1.89010 0.00093 -0.00482 0.00000 -0.00374 1.88635 A60 1.95909 -0.00090 0.00201 0.00262 0.00491 1.96400 A61 1.94113 0.00005 -0.00027 0.00170 0.00099 1.94211 A62 1.79915 0.00013 -0.00706 -0.00709 -0.01612 1.78303 A63 1.94416 -0.00048 0.00583 -0.00181 0.00422 1.94838 A64 1.92556 0.00027 0.00390 0.00386 0.00843 1.93399 A65 2.14716 -0.00030 0.00086 0.00042 0.00129 2.14845 A66 2.13852 0.00066 -0.00031 0.00077 0.00048 2.13901 A67 1.99741 -0.00036 -0.00058 -0.00114 -0.00176 1.99566 A68 2.10104 0.00009 -0.00066 -0.00022 -0.00087 2.10017 A69 2.21916 -0.00027 0.00021 -0.00008 0.00014 2.21930 A70 1.96299 0.00018 0.00045 0.00029 0.00073 1.96372 A71 2.15780 -0.00024 -0.00059 -0.00047 -0.00108 2.15672 A72 1.99821 0.00020 -0.00079 0.00001 -0.00078 1.99742 A73 2.12718 0.00003 0.00139 0.00047 0.00185 2.12904 A74 2.09496 0.00011 0.00007 0.00030 0.00036 2.09533 A75 2.06735 -0.00007 0.00079 0.00038 0.00117 2.06852 A76 2.12086 -0.00004 -0.00083 -0.00069 -0.00152 2.11934 D1 -1.62687 -0.00101 0.06942 0.14528 0.21461 -1.41226 D2 2.75056 -0.00090 0.06247 0.13557 0.19801 2.94858 D3 0.47844 -0.00107 0.06223 0.13730 0.19965 0.67809 D4 -2.97280 -0.00093 -0.05278 -0.13266 -0.18579 3.12460 D5 -1.09705 -0.00085 -0.05042 -0.12743 -0.17781 -1.27485 D6 1.16022 -0.00127 -0.05532 -0.14067 -0.19568 0.96454 D7 2.62130 0.00055 0.02727 0.04472 0.07196 2.69326 D8 0.72865 0.00030 0.01429 0.01844 0.03273 0.76138 D9 -1.43868 0.00095 0.02812 0.04577 0.07392 -1.36476 D10 -2.77577 -0.00077 -0.01281 -0.05624 -0.06906 -2.84483 D11 -0.92608 -0.00067 -0.01866 -0.05853 -0.07723 -1.00331 D12 1.32692 0.00040 -0.02054 -0.05294 -0.07343 1.25349 D13 -2.44318 0.00143 0.02850 0.07733 0.10579 -2.33739 D14 2.01116 -0.00025 0.03497 0.07331 0.10829 2.11946 D15 -0.32544 0.00019 0.02951 0.06941 0.09895 -0.22649 D16 0.83496 0.00068 -0.03002 -0.05595 -0.08601 0.74895 D17 2.61485 0.00034 -0.02635 -0.05435 -0.08068 2.53417 D18 -1.34592 -0.00035 -0.02091 -0.05398 -0.07487 -1.42078 D19 -1.50580 0.00021 0.07495 0.17173 0.24651 -1.25928 D20 2.94599 0.00016 0.07380 0.16725 0.24107 -3.09613 D21 0.73746 0.00056 0.07228 0.16960 0.24203 0.97948 D22 1.15588 -0.00128 -0.07887 -0.17019 -0.24909 0.90679 D23 3.03626 -0.00130 -0.07543 -0.16370 -0.23923 2.79703 D24 -0.98757 -0.00140 -0.07104 -0.15321 -0.22413 -1.21170 D25 -1.80230 0.00026 0.03505 0.07881 0.11387 -1.68844 D26 2.58957 0.00015 0.04010 0.08629 0.12637 2.71595 D27 0.31667 -0.00009 0.03423 0.06968 0.10392 0.42059 D28 2.75179 -0.00000 -0.02614 -0.04851 -0.07463 2.67716 D29 0.66116 -0.00022 -0.02585 -0.05035 -0.07622 0.58494 D30 -1.44189 -0.00007 -0.02832 -0.05116 -0.07948 -1.52137 D31 -2.33143 0.00009 0.01106 0.02486 0.03640 -2.29503 D32 -0.37671 0.00015 0.00467 0.02270 0.02696 -0.34976 D33 1.80741 0.00035 0.00676 0.02564 0.03234 1.83975 D34 -2.73535 0.00049 -0.06904 -0.08173 -0.15151 -2.88686 D35 1.57333 0.00027 -0.05876 -0.07457 -0.13252 1.44080 D36 -0.59357 0.00055 -0.06516 -0.08290 -0.14812 -0.74169 D37 -2.27256 0.00112 -0.02739 -0.04811 -0.07522 -2.34778 D38 -0.03547 -0.00021 -0.02434 -0.04956 -0.07319 -0.10866 D39 2.00298 0.00028 -0.02881 -0.05189 -0.08053 1.92245 D40 2.43334 0.00077 0.03669 0.06538 0.10189 2.53523 D41 0.31430 0.00008 0.04496 0.06717 0.11155 0.42585 D42 -1.74816 0.00056 0.04193 0.06974 0.11174 -1.63642 D43 1.16974 0.00002 0.00045 0.01636 0.01654 1.18628 D44 -0.97670 -0.00003 0.00415 0.02128 0.02569 -0.95101 D45 -3.04932 0.00013 0.00150 0.01716 0.01868 -3.03064 D46 -1.87342 0.00011 0.00639 0.01952 0.02563 -1.84779 D47 2.26333 0.00006 0.01009 0.02443 0.03478 2.29811 D48 0.19071 0.00022 0.00744 0.02032 0.02777 0.21848 D49 0.08162 0.00009 -0.00171 -0.00291 -0.00462 0.07700 D50 -3.07379 0.00005 -0.00477 0.00163 -0.00314 -3.07693 D51 3.12383 0.00000 -0.00768 -0.00616 -0.01383 3.11000 D52 -0.03159 -0.00004 -0.01074 -0.00162 -0.01235 -0.04394 D53 3.07637 -0.00013 -0.00096 -0.00415 -0.00511 3.07126 D54 -0.06726 -0.00016 0.00199 -0.00098 0.00100 -0.06626 D55 0.03461 0.00003 0.00515 -0.00091 0.00425 0.03886 D56 -3.10903 0.00000 0.00811 0.00226 0.01037 -3.09866 D57 -3.13941 -0.00005 0.00661 0.00759 0.01420 -3.12521 D58 0.01593 -0.00000 0.00965 0.00308 0.01272 0.02865 D59 -0.00719 -0.00007 0.00913 0.00797 0.01709 0.00990 D60 -3.13503 -0.00002 0.01216 0.00345 0.01561 -3.11942 D61 3.14009 -0.00001 -0.00218 -0.00291 -0.00510 3.13499 D62 -0.00059 0.00004 -0.00216 -0.00180 -0.00397 -0.00456 D63 0.00795 0.00001 -0.00473 -0.00330 -0.00802 -0.00007 D64 -3.13272 0.00006 -0.00471 -0.00219 -0.00689 -3.13962 D65 1.18332 0.00010 -0.00345 0.04647 0.04373 1.22705 D66 -3.03285 0.00006 -0.00937 0.03907 0.02905 -3.00380 D67 -0.91882 0.00006 -0.01288 0.03660 0.02366 -0.89515 D68 -3.01229 0.00006 -0.00012 0.04968 0.05028 -2.96202 D69 -0.94527 0.00002 -0.00604 0.04229 0.03559 -0.90968 D70 1.16876 0.00002 -0.00954 0.03982 0.03021 1.19897 D71 -0.89322 0.00011 -0.00019 0.05163 0.05216 -0.84106 D72 1.17380 0.00007 -0.00611 0.04424 0.03747 1.21127 D73 -2.99536 0.00007 -0.00962 0.04177 0.03209 -2.96326 D74 1.77256 0.00046 -0.01095 0.01157 0.00045 1.77300 D75 -0.25053 -0.00008 -0.00479 0.01171 0.00695 -0.24357 D76 -2.37612 0.00016 -0.00547 0.00934 0.00378 -2.37234 D77 -2.34828 0.00018 -0.01596 0.00573 -0.01030 -2.35858 D78 1.91182 -0.00036 -0.00980 0.00587 -0.00379 1.90803 D79 -0.21377 -0.00012 -0.01048 0.00350 -0.00697 -0.22074 D80 -0.29757 0.00033 -0.00980 0.01320 0.00344 -0.29414 D81 -2.32065 -0.00021 -0.00364 0.01334 0.00994 -2.31071 D82 1.83694 0.00003 -0.00432 0.01097 0.00677 1.84371 D83 -2.53009 0.00027 -0.04190 -0.05551 -0.09726 -2.62736 D84 -0.45154 -0.00028 -0.04542 -0.05611 -0.10136 -0.55289 D85 1.61316 -0.00012 -0.04207 -0.05647 -0.09867 1.51448 D86 1.65310 0.00041 -0.03715 -0.05066 -0.08781 1.56529 D87 -2.55153 -0.00014 -0.04067 -0.05126 -0.09191 -2.64343 D88 -0.48684 0.00002 -0.03732 -0.05162 -0.08923 -0.57606 D89 -0.46385 0.00024 -0.03398 -0.05001 -0.08421 -0.54807 D90 1.61471 -0.00030 -0.03751 -0.05061 -0.08831 1.52640 D91 -2.60379 -0.00014 -0.03415 -0.05098 -0.08562 -2.68941 D92 0.45368 0.00044 0.02362 0.02236 0.04587 0.49956 D93 -1.57634 -0.00032 0.03241 0.02520 0.05720 -1.51914 D94 2.62920 0.00004 0.02765 0.02941 0.05729 2.68648 D95 2.44622 0.00079 0.02048 0.02313 0.04306 2.48927 D96 0.41619 0.00003 0.02926 0.02597 0.05438 0.47057 D97 -1.66145 0.00039 0.02451 0.03018 0.05447 -1.60698 D98 -1.71668 0.00040 0.02080 0.02296 0.04354 -1.67314 D99 2.53648 -0.00036 0.02958 0.02580 0.05486 2.59134 D100 0.45884 -0.00000 0.02483 0.03001 0.05495 0.51378 D101 -3.14005 -0.00000 -0.00445 0.00021 -0.00425 3.13888 D102 -0.00490 -0.00005 -0.00081 -0.00014 -0.00095 -0.00585 D103 0.00054 -0.00005 -0.00447 -0.00099 -0.00547 -0.00493 D104 3.13570 -0.00010 -0.00083 -0.00134 -0.00218 3.13352 D105 -0.01755 0.00002 0.00308 0.00229 0.00536 -0.01219 D106 3.13069 0.00007 -0.00069 0.00265 0.00196 3.13265 D107 3.12623 0.00005 -0.00009 -0.00111 -0.00120 3.12504 D108 -0.00872 0.00010 -0.00385 -0.00075 -0.00460 -0.01332 Item Value Threshold Converged? Maximum Force 0.003143 0.002500 NO RMS Force 0.000597 0.001667 YES Maximum Displacement 1.452399 0.010000 NO RMS Displacement 0.263527 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.862981 0.000000 3 P 2.733784 5.014788 0.000000 4 O 1.584192 1.689645 4.074262 0.000000 5 O 1.641386 3.525444 1.644717 2.577496 0.000000 6 O 4.001561 1.589631 6.386246 2.493674 4.821090 7 O 1.584273 4.090065 3.246054 2.466520 2.565278 8 O 3.186343 1.591222 5.384475 2.550594 4.198419 9 O 3.211473 5.101430 1.590889 4.554081 2.548776 10 O 4.063583 5.866296 1.591633 5.134086 2.563741 11 O 8.709764 6.832952 10.869102 7.166483 9.246803 12 O 7.480418 5.420846 9.253079 5.987680 7.635338 13 O 6.702317 4.505584 9.177781 5.155257 7.582619 14 O 1.493786 3.239873 3.067510 2.592665 2.546010 15 O 3.465954 1.471733 4.873485 2.624656 3.435135 16 O 3.079393 5.801155 1.487112 4.522943 2.547541 17 O 8.837600 6.120615 11.065017 7.335885 9.485310 18 O 11.885027 9.451167 14.399156 10.534576 12.934000 19 N 8.959276 6.626849 11.461093 7.440960 9.877133 20 N 10.207878 7.621203 12.628329 8.770072 11.099800 21 C 5.254908 2.641440 7.405325 3.736143 5.797177 22 C 8.067439 5.891982 10.513117 6.510872 8.902093 23 C 6.125037 3.873151 8.378534 4.541497 6.742052 24 C 8.484832 6.258174 10.704293 6.902519 9.061831 25 C 7.432328 5.084941 9.483540 5.867178 7.841239 26 C 9.222788 6.637475 11.613180 7.724245 10.040947 27 C 10.940757 8.520131 13.472189 9.541076 11.970729 28 C 9.683575 7.544527 12.290103 8.226198 10.747507 29 C 10.619278 8.419323 13.239632 9.211455 11.730994 30 H 2.121914 4.872264 2.765181 3.301276 2.590662 31 H 2.695350 2.165929 4.730228 2.592144 3.763982 32 H 4.533379 6.449938 2.146956 5.560848 3.047065 33 H 2.770437 4.616768 2.132612 4.112170 2.639624 34 H 8.390445 6.597717 10.384348 6.876738 8.771892 35 H 8.307593 6.174337 9.955944 6.840815 8.359342 36 H 10.571583 7.883507 12.892810 9.167040 11.388333 37 H 5.247467 2.736103 7.077510 3.814822 5.472966 38 H 5.893548 3.096411 8.035967 4.458513 6.484035 39 H 8.346895 6.454638 10.844547 6.829262 9.258294 40 H 5.743171 3.931873 7.958259 4.186648 6.330110 41 H 9.461650 7.103776 11.642912 7.878294 9.998860 42 H 7.784236 5.204493 9.759215 6.252388 8.138242 43 H 9.597480 7.700387 12.235533 8.164507 10.708323 44 H 11.282852 9.228702 13.950238 9.922948 12.473905 6 7 8 9 10 6 O 0.000000 7 O 4.841483 0.000000 8 O 2.490417 4.443494 0.000000 9 O 6.621756 4.117315 5.070762 0.000000 10 O 7.243808 4.614571 6.450791 2.450107 0.000000 11 O 5.388896 8.901356 7.849608 11.550180 11.423179 12 O 4.352275 7.996431 6.718141 9.889108 9.547400 13 O 2.922040 7.163142 5.087495 9.520788 10.005921 14 O 4.530208 2.650788 2.832224 2.772813 4.486515 15 O 2.624387 4.835090 2.649823 4.931023 5.343040 16 O 6.997474 2.830787 6.105515 2.658813 2.633242 17 O 4.851229 9.649615 6.535053 11.152118 11.681985 18 O 8.191395 12.535276 9.211449 14.270164 15.312682 19 N 5.101795 9.435264 6.954255 11.693899 12.285091 20 N 6.318615 10.929713 7.651079 12.599776 13.421017 21 C 1.453455 6.119498 3.634334 7.662710 8.043962 22 C 4.315183 8.440861 6.493341 10.909795 11.288227 23 C 2.414998 6.676381 4.851709 8.821403 9.038167 24 C 4.783944 8.901414 7.145650 11.203679 11.280495 25 C 3.781129 8.025916 6.133591 9.949034 9.957942 26 C 5.253902 9.910493 6.895977 11.706069 12.355840 27 C 7.180156 11.543309 8.410755 13.439291 14.372267 28 C 6.022180 10.029094 7.694906 12.509272 13.225653 29 C 6.974045 11.032695 8.377521 13.335268 14.208560 30 H 5.748814 0.987720 5.204004 3.794532 4.121165 31 H 3.308942 3.992210 0.985517 4.285277 5.905497 32 H 7.722985 4.801705 7.150522 3.295947 0.971480 33 H 6.110551 3.775241 4.351663 0.978261 3.305265 34 H 5.278837 8.594496 7.767984 11.135341 10.831370 35 H 5.174884 8.881988 7.462026 10.566558 10.141138 36 H 6.704948 11.411323 7.869750 12.774308 13.624281 37 H 2.093018 6.192690 4.004868 7.397141 7.515740 38 H 2.075993 6.880351 3.700343 8.100210 8.686487 39 H 4.869309 8.520492 7.042972 11.334343 11.681404 40 H 2.591347 6.083006 5.066779 8.580839 8.620194 41 H 5.664113 9.946778 7.936587 12.087401 12.167594 42 H 4.030266 8.555805 6.146186 10.080399 10.179507 43 H 6.151862 9.771993 7.904929 12.558356 13.214552 44 H 7.793777 11.602640 9.103158 14.046550 14.984945 11 12 13 14 15 11 O 0.000000 12 O 2.654116 0.000000 13 O 3.182012 3.547044 0.000000 14 O 9.656606 8.447096 7.286150 0.000000 15 O 7.257551 5.357085 5.310258 3.868572 0.000000 16 O 11.241917 9.890861 9.629663 3.525295 5.942992 17 O 4.345882 4.265584 3.029070 9.183767 6.428671 18 O 7.511958 8.540707 6.081827 11.893525 10.156577 19 N 3.604640 4.799027 2.351893 9.393943 7.345343 20 N 5.653115 6.330727 4.192439 10.370096 8.187447 21 C 4.522490 3.198685 2.406031 5.831377 3.029314 22 C 2.385996 3.636975 1.421467 8.698042 6.591258 23 C 3.052742 2.398475 1.422376 6.875707 4.389696 24 C 1.413701 2.482933 2.394967 9.262447 6.652365 25 C 2.423451 1.430454 2.363982 8.214753 5.263231 26 C 4.402937 4.973421 2.981394 9.535293 7.170090 27 C 6.323543 7.409290 4.914710 11.057316 9.246310 28 C 4.439400 6.037583 3.313496 10.056245 8.419867 29 C 5.704196 7.199768 4.462711 10.844640 9.292367 30 H 9.762395 8.769559 8.123752 2.997051 5.440163 31 H 8.676604 7.523126 5.971574 1.974419 3.062281 32 H 11.578153 9.744404 10.379448 5.151608 5.960322 33 H 11.205150 9.686706 8.987402 1.958311 4.678564 34 H 0.978213 1.985538 3.557646 9.424337 6.873857 35 H 3.046099 0.972913 4.284112 9.248986 5.953732 36 H 6.344868 6.713272 4.874106 10.657722 8.317029 37 H 4.839764 2.919576 3.340545 5.926535 2.585363 38 H 4.972393 3.791577 2.576419 6.235283 3.428358 39 H 2.335067 4.206334 2.072426 9.044715 7.271379 40 H 2.989217 2.442631 2.080517 6.685958 4.497885 41 H 2.079261 3.071335 3.248280 10.184142 7.399667 42 H 3.326539 2.089010 2.858265 8.426759 5.220601 43 H 4.256089 6.161054 3.430713 10.058600 8.666302 44 H 6.459170 8.143367 5.317007 11.478305 10.184573 16 17 18 19 20 16 O 0.000000 17 O 11.808789 0.000000 18 O 14.960329 4.567322 0.000000 19 N 11.937114 2.306621 4.059550 0.000000 20 N 13.268775 2.282524 2.286432 2.331861 0.000000 21 C 8.133922 3.720707 7.612589 4.382537 5.528046 22 C 10.938317 2.794792 5.523676 1.466378 3.688691 23 C 8.930909 3.401588 7.216612 3.472985 5.132951 24 C 11.214702 2.935110 6.430696 2.576711 4.409490 25 C 10.124993 2.933645 7.154503 3.457395 4.945539 26 C 12.244579 1.224091 3.589507 1.397700 1.377318 27 C 14.006582 3.618236 1.218871 2.843935 1.414503 28 C 12.652235 3.548783 3.575462 1.383480 2.673799 29 C 13.633838 4.069289 2.394884 2.408187 2.384367 30 H 1.988774 10.575029 13.510985 10.409079 11.895616 31 H 5.408120 7.519933 10.086421 7.879036 8.596273 32 H 2.706132 12.169878 15.874309 12.691218 13.950238 33 H 2.955777 10.652037 13.558285 11.111177 11.974647 34 H 10.788796 4.751004 8.306509 4.372575 6.331904 35 H 10.661135 4.394845 8.723403 5.185766 6.501128 36 H 13.626332 2.470174 2.479879 3.238670 1.014193 37 H 7.919348 4.289948 8.473344 5.233694 6.308534 38 H 8.840442 3.055229 6.856938 4.078309 4.789736 39 H 11.129762 3.839179 5.916606 2.050073 4.380612 40 H 8.383158 4.453045 8.108760 4.220484 6.099348 41 H 12.214864 2.725196 6.055570 2.666325 4.069932 42 H 10.528230 2.305437 6.810186 3.566244 4.531932 43 H 12.477440 4.383597 4.508271 2.081133 3.755132 44 H 14.264217 5.150985 2.705571 3.388654 3.376331 21 22 23 24 25 21 C 0.000000 22 C 3.589153 0.000000 23 C 1.515715 2.341513 0.000000 24 C 3.727845 1.548002 2.400951 0.000000 25 C 2.520227 2.433724 1.531808 1.554103 0.000000 26 C 4.348677 2.470705 3.813529 3.101657 3.578738 27 C 6.573761 4.307783 6.068114 5.257017 6.023073 28 C 5.532471 2.465431 4.609848 3.706952 4.753243 29 C 6.504310 3.728970 5.760931 4.880055 5.862604 30 H 6.991282 9.394713 7.580693 9.801908 8.887046 31 H 4.529924 7.386997 5.715906 8.046569 7.026463 32 H 8.497611 11.616751 9.374471 11.549721 10.261524 33 H 7.244249 10.396211 8.408528 10.808132 9.615474 34 H 4.379132 3.080087 3.017358 1.924717 2.293255 35 H 3.914148 4.182103 3.232114 2.824179 1.961246 36 H 5.846555 4.488928 5.650588 5.027042 5.367368 37 H 1.093238 4.365952 2.145233 4.150258 2.695652 38 H 1.093629 3.649509 2.149472 3.918778 2.839411 39 H 4.365801 1.094257 3.013410 2.142241 3.237191 40 H 2.149196 2.890924 1.099470 2.857811 2.157372 41 H 4.493147 2.209432 3.338376 1.095990 2.223287 42 H 2.612015 2.949688 2.182612 2.192053 1.089433 43 H 5.806545 2.577034 4.731986 3.856455 5.004392 44 H 7.439520 4.589269 6.665582 5.780586 6.837867 26 27 28 29 30 26 C 0.000000 27 C 2.517185 0.000000 28 C 2.417441 2.427967 0.000000 29 C 2.845336 1.452826 1.349360 0.000000 30 H 10.869763 12.524072 11.013701 12.020410 0.000000 31 H 7.862619 9.309216 8.566146 9.241373 4.644356 32 H 12.834768 14.893962 13.625893 14.663820 4.210969 33 H 11.135789 12.754427 11.863569 12.642529 3.614942 34 H 5.020698 7.120999 5.318960 6.584465 9.406722 35 H 5.199925 7.639576 6.455191 7.544315 9.629873 36 H 2.028351 2.071399 3.687953 3.303977 12.359382 37 H 5.103496 7.449058 6.460659 7.446809 6.977231 38 H 3.745863 5.902553 5.243328 6.039847 7.756974 39 H 3.333500 4.708258 2.461347 3.810188 9.470158 40 H 4.778588 6.931480 5.211022 6.452628 6.961838 41 H 2.902651 4.955634 3.766361 4.754151 10.846744 42 H 3.251369 5.767573 4.943405 5.874448 9.409240 43 H 3.357328 3.430600 1.084268 2.132221 10.747898 44 H 3.927040 2.186692 2.124458 1.081778 12.587457 31 32 33 34 35 31 H 0.000000 32 H 6.636976 0.000000 33 H 3.488513 4.115944 0.000000 34 H 8.561679 10.944458 10.865214 0.000000 35 H 8.283292 10.335211 10.403863 2.392344 0.000000 36 H 8.816741 14.195451 12.164851 6.942803 6.789680 37 H 4.811553 7.943997 7.108054 4.485960 3.532942 38 H 4.667707 9.221709 7.624419 4.966047 4.344235 39 H 7.874323 11.949754 10.809695 3.157824 4.798995 40 H 5.817329 8.859811 8.217495 2.779400 3.403056 41 H 8.870220 12.457628 11.695232 2.598274 3.077226 42 H 7.078926 10.557929 9.743236 3.252652 2.239169 43 H 8.722521 13.555439 11.916532 5.166769 6.662095 44 H 9.920926 15.430053 13.320297 7.377434 8.513079 36 37 38 39 40 36 H 0.000000 37 H 6.533057 0.000000 38 H 4.987138 1.796387 0.000000 39 H 5.278702 5.146310 4.570438 0.000000 40 H 6.682035 2.533100 3.051696 3.219382 0.000000 41 H 4.597677 4.853607 4.485903 2.813041 3.910193 42 H 4.765064 2.701327 2.549018 3.927974 3.041908 43 H 4.768828 6.740132 5.705044 2.100844 5.117004 44 H 4.218544 8.413087 7.013153 4.470841 7.273975 41 42 43 44 41 H 0.000000 42 H 2.423357 0.000000 43 H 4.093517 5.407938 0.000000 44 H 5.676930 6.915290 2.487807 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.916639 -0.558649 0.803679 2 15 0 -1.464344 -0.521569 -0.673322 3 15 0 -6.411926 0.076475 -0.114870 4 8 0 -2.413773 -0.080778 0.653021 5 8 0 -4.810199 0.449570 -0.133974 6 8 0 -0.031043 -0.182210 -0.075483 7 8 0 -4.251222 -0.149011 2.297055 8 8 0 -1.515926 -2.110439 -0.603910 9 8 0 -6.502827 -1.265665 -0.964178 10 8 0 -7.081208 1.109855 -1.123575 11 8 0 3.887463 3.287475 1.207789 12 8 0 2.152189 3.514916 -0.787562 13 8 0 2.721532 0.364137 0.738859 14 8 0 -4.172629 -1.963946 0.366637 15 8 0 -1.879904 0.169338 -1.904564 16 8 0 -6.888039 0.084066 1.293946 17 8 0 4.543878 0.093783 -1.665560 18 8 0 7.649364 -3.010511 -0.408680 19 7 0 5.026861 -0.074905 0.583611 20 7 0 6.095817 -1.433660 -0.981220 21 6 0 0.939544 0.556053 -0.866343 22 6 0 4.013016 0.918615 0.951442 23 6 0 1.875816 1.292465 0.070933 24 6 0 4.056512 2.285078 0.225358 25 6 0 2.802456 2.244422 -0.691663 26 6 0 5.172038 -0.436615 -0.758647 27 6 0 6.875772 -2.144153 -0.039049 28 6 0 5.734704 -0.732736 1.573678 29 6 0 6.626590 -1.714624 1.326277 30 1 0 -5.225597 -0.010890 2.381370 31 1 0 -2.421264 -2.446298 -0.406917 32 1 0 -7.452360 1.875307 -0.654425 33 1 0 -5.863451 -1.921430 -0.620427 34 1 0 3.198642 3.887627 0.858154 35 1 0 2.621479 4.040448 -1.458489 36 1 0 6.225991 -1.692131 -1.953247 37 1 0 0.422905 1.275386 -1.507290 38 1 0 1.505220 -0.157906 -1.471569 39 1 0 4.170284 1.115199 2.016346 40 1 0 1.287568 1.870386 0.798124 41 1 0 4.988809 2.428753 -0.332652 42 1 0 3.055920 1.854717 -1.676930 43 1 0 5.513463 -0.398248 2.581054 44 1 0 7.167358 -2.200467 2.127383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3250862 0.0463745 0.0439904 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3641.7014262716 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17056698 A.U. after 15 cycles Convg = 0.3407D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013283617 RMS 0.001621288 Step number 30 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.59D-01 RLast= 9.84D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00217 0.00264 0.00355 0.00558 0.00624 Eigenvalues --- 0.01175 0.01309 0.01813 0.02194 0.02386 Eigenvalues --- 0.02466 0.02602 0.02604 0.02667 0.02730 Eigenvalues --- 0.02789 0.02803 0.02931 0.03354 0.03846 Eigenvalues --- 0.04286 0.04574 0.04795 0.05240 0.05360 Eigenvalues --- 0.05376 0.05439 0.05460 0.05505 0.05626 Eigenvalues --- 0.05736 0.05807 0.05999 0.06064 0.06635 Eigenvalues --- 0.06890 0.07643 0.08210 0.08892 0.11334 Eigenvalues --- 0.11674 0.13263 0.13875 0.14315 0.14462 Eigenvalues --- 0.14748 0.15238 0.15542 0.15580 0.15702 Eigenvalues --- 0.15922 0.15956 0.15983 0.16002 0.16012 Eigenvalues --- 0.16086 0.16332 0.16640 0.16945 0.17257 Eigenvalues --- 0.17668 0.17878 0.19202 0.20522 0.21221 Eigenvalues --- 0.21546 0.21761 0.22088 0.22196 0.22441 Eigenvalues --- 0.22730 0.23499 0.23719 0.24155 0.24762 Eigenvalues --- 0.24894 0.25036 0.25350 0.27375 0.28021 Eigenvalues --- 0.28300 0.31685 0.33680 0.33886 0.34061 Eigenvalues --- 0.34303 0.34362 0.34840 0.35532 0.37535 Eigenvalues --- 0.38083 0.38755 0.41634 0.42180 0.45165 Eigenvalues --- 0.47894 0.48495 0.48974 0.50877 0.51209 Eigenvalues --- 0.51729 0.52803 0.53752 0.55264 0.58133 Eigenvalues --- 0.60991 0.61090 0.62301 0.65341 0.76442 Eigenvalues --- 0.77164 0.77568 0.78974 0.90698 0.92161 Eigenvalues --- 0.93247 0.94564 0.95467 0.96417 0.97554 Eigenvalues --- 0.98676 0.99073 0.99921 1.00271 1.00465 Eigenvalues --- 1.052831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.586 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.14615438 RMS(Int)= 0.00749391 Iteration 2 RMS(Cart)= 0.01732226 RMS(Int)= 0.00006079 Iteration 3 RMS(Cart)= 0.00019167 RMS(Int)= 0.00001102 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001102 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99369 0.00161 0.00000 0.00614 0.00614 2.99983 R2 3.10177 0.00119 0.00000 0.00166 0.00166 3.10343 R3 2.99384 -0.00036 0.00000 0.00051 0.00051 2.99435 R4 2.82285 0.00426 0.00000 -0.00197 -0.00197 2.82088 R5 3.19297 -0.00030 0.00000 -0.00747 -0.00747 3.18550 R6 3.00397 -0.00222 0.00000 -0.00123 -0.00123 3.00274 R7 3.00697 0.00218 0.00000 0.00390 0.00390 3.01087 R8 2.78117 0.00045 0.00000 0.00039 0.00039 2.78156 R9 3.10806 0.00784 0.00000 -0.00253 -0.00253 3.10553 R10 3.00634 -0.00358 0.00000 -0.00041 -0.00041 3.00594 R11 3.00775 -0.00099 0.00000 -0.00012 -0.00012 3.00763 R12 2.81024 0.00147 0.00000 0.00058 0.00058 2.81081 R13 2.74663 -0.00016 0.00000 -0.00160 -0.00160 2.74503 R14 1.86652 0.00195 0.00000 0.00138 0.00138 1.86790 R15 1.86236 -0.00006 0.00000 -0.00129 -0.00129 1.86107 R16 1.84865 0.00622 0.00000 0.00214 0.00214 1.85079 R17 1.83583 0.00071 0.00000 0.00044 0.00044 1.83627 R18 2.67151 0.00110 0.00000 -0.00005 -0.00005 2.67146 R19 1.84855 -0.00104 0.00000 -0.00133 -0.00133 1.84722 R20 2.70317 -0.00124 0.00000 -0.00192 -0.00192 2.70124 R21 1.83854 -0.00200 0.00000 -0.00282 -0.00282 1.83572 R22 2.68618 -0.00159 0.00000 -0.00399 -0.00398 2.68220 R23 2.68790 0.00268 0.00000 0.00421 0.00422 2.69212 R24 2.31320 -0.00124 0.00000 -0.00107 -0.00107 2.31213 R25 2.30333 -0.00043 0.00000 -0.00051 -0.00051 2.30283 R26 2.77105 0.00065 0.00000 0.00108 0.00108 2.77214 R27 2.64127 0.00190 0.00000 0.00221 0.00221 2.64348 R28 2.61440 0.00027 0.00000 0.00015 0.00015 2.61455 R29 2.60275 0.00127 0.00000 0.00137 0.00137 2.60413 R30 2.67302 0.00004 0.00000 0.00001 0.00001 2.67303 R31 1.91655 0.00003 0.00000 0.00010 0.00010 1.91665 R32 2.86429 -0.00075 0.00000 -0.00217 -0.00217 2.86212 R33 2.06592 0.00005 0.00000 0.00041 0.00041 2.06633 R34 2.06666 -0.00028 0.00000 -0.00013 -0.00013 2.06653 R35 2.92530 0.00012 0.00000 -0.00040 -0.00040 2.92490 R36 2.06785 -0.00000 0.00000 0.00012 0.00012 2.06796 R37 2.89470 0.00249 0.00000 0.00523 0.00523 2.89992 R38 2.07770 -0.00016 0.00000 -0.00018 -0.00018 2.07751 R39 2.93683 -0.00262 0.00000 -0.00464 -0.00465 2.93218 R40 2.07112 0.00042 0.00000 0.00060 0.00060 2.07172 R41 2.05873 0.00047 0.00000 0.00074 0.00074 2.05947 R42 2.74544 0.00135 0.00000 0.00194 0.00194 2.74739 R43 2.54992 -0.00003 0.00000 -0.00022 -0.00022 2.54970 R44 2.04897 0.00013 0.00000 0.00023 0.00023 2.04920 R45 2.04426 -0.00011 0.00000 -0.00004 -0.00004 2.04422 A1 1.85129 -0.00065 0.00000 -0.01346 -0.01346 1.83783 A2 1.78441 0.00242 0.00000 0.00450 0.00445 1.78887 A3 2.00262 -0.00434 0.00000 -0.00644 -0.00640 1.99622 A4 1.83868 -0.00265 0.00000 -0.00866 -0.00867 1.83000 A5 1.89382 0.00567 0.00000 0.02177 0.02177 1.91559 A6 2.07470 -0.00066 0.00000 -0.00077 -0.00077 2.07393 A7 1.72717 -0.00075 0.00000 -0.00268 -0.00268 1.72449 A8 1.78036 -0.00089 0.00000 0.00496 0.00496 1.78532 A9 1.95582 0.00145 0.00000 0.00422 0.00423 1.96005 A10 1.79876 0.00149 0.00000 0.00091 0.00091 1.79966 A11 2.05896 -0.00054 0.00000 -0.00186 -0.00186 2.05709 A12 2.08990 -0.00083 0.00000 -0.00449 -0.00450 2.08539 A13 1.81401 0.00507 0.00000 0.01216 0.01215 1.82616 A14 1.82851 -0.00183 0.00000 -0.00855 -0.00855 1.81995 A15 1.89825 -0.00262 0.00000 0.00089 0.00086 1.89912 A16 1.75725 -0.00100 0.00000 -0.00044 -0.00042 1.75684 A17 2.08491 0.00084 0.00000 -0.00161 -0.00163 2.08328 A18 2.05155 -0.00005 0.00000 -0.00192 -0.00193 2.04962 A19 2.12825 0.00123 0.00000 0.01323 0.01323 2.14147 A20 1.96513 0.01328 0.00000 0.05271 0.05271 2.01784 A21 2.10123 0.00062 0.00000 -0.00167 -0.00167 2.09956 A22 1.90177 0.00014 0.00000 0.00436 0.00436 1.90612 A23 1.95928 -0.00037 0.00000 -0.00555 -0.00555 1.95374 A24 1.91834 -0.00075 0.00000 0.00254 0.00254 1.92088 A25 1.94568 -0.00000 0.00000 -0.00061 -0.00061 1.94507 A26 1.84506 -0.00028 0.00000 -0.00032 -0.00032 1.84474 A27 1.88254 0.00081 0.00000 0.00451 0.00451 1.88705 A28 1.93462 -0.00023 0.00000 0.00138 0.00136 1.93598 A29 2.08065 0.00139 0.00000 -0.00006 -0.00007 2.08058 A30 2.09024 -0.00116 0.00000 -0.00032 -0.00032 2.08991 A31 2.10721 -0.00023 0.00000 -0.00012 -0.00012 2.10709 A32 2.24695 0.00002 0.00000 0.00020 0.00020 2.24715 A33 2.01026 -0.00015 0.00000 -0.00063 -0.00063 2.00964 A34 2.02595 0.00012 0.00000 0.00042 0.00042 2.02637 A35 1.89949 -0.00070 0.00000 -0.00161 -0.00161 1.89788 A36 1.91521 -0.00012 0.00000 -0.00131 -0.00131 1.91390 A37 1.89118 0.00020 0.00000 0.00224 0.00224 1.89343 A38 1.91216 0.00088 0.00000 0.00301 0.00301 1.91517 A39 1.91759 0.00020 0.00000 -0.00009 -0.00009 1.91751 A40 1.92787 -0.00047 0.00000 -0.00227 -0.00227 1.92560 A41 1.90326 0.00053 0.00000 0.00237 0.00237 1.90563 A42 1.87519 0.00074 0.00000 0.00239 0.00238 1.87756 A43 1.92431 -0.00036 0.00000 -0.00066 -0.00066 1.92365 A44 2.04991 -0.00137 0.00000 -0.00751 -0.00749 2.04241 A45 1.84052 0.00019 0.00000 0.00076 0.00076 1.84128 A46 1.86904 0.00025 0.00000 0.00275 0.00274 1.87178 A47 1.91831 0.00015 0.00000 -0.00065 -0.00065 1.91766 A48 1.85428 -0.00116 0.00000 -0.00121 -0.00123 1.85304 A49 1.92900 -0.00003 0.00000 -0.00260 -0.00260 1.92640 A50 1.94739 0.00183 0.00000 0.00608 0.00608 1.95348 A51 1.91121 -0.00049 0.00000 0.00000 -0.00000 1.91121 A52 1.90315 -0.00030 0.00000 -0.00169 -0.00169 1.90145 A53 1.87192 0.00000 0.00000 0.00078 0.00077 1.87269 A54 1.90934 0.00009 0.00000 0.00377 0.00377 1.91311 A55 1.94184 -0.00028 0.00000 -0.00085 -0.00086 1.94098 A56 1.80390 0.00053 0.00000 0.00189 0.00187 1.80577 A57 1.95890 -0.00043 0.00000 -0.00328 -0.00327 1.95563 A58 1.97079 0.00013 0.00000 -0.00188 -0.00187 1.96892 A59 1.88635 0.00083 0.00000 0.00829 0.00831 1.89467 A60 1.96400 -0.00080 0.00000 -0.00382 -0.00385 1.96015 A61 1.94211 0.00047 0.00000 0.00301 0.00300 1.94511 A62 1.78303 0.00047 0.00000 0.00373 0.00370 1.78673 A63 1.94838 -0.00077 0.00000 -0.00538 -0.00538 1.94300 A64 1.93399 -0.00021 0.00000 -0.00567 -0.00566 1.92834 A65 2.14845 0.00003 0.00000 -0.00033 -0.00033 2.14812 A66 2.13901 0.00016 0.00000 0.00073 0.00073 2.13974 A67 1.99566 -0.00019 0.00000 -0.00043 -0.00043 1.99523 A68 2.10017 0.00028 0.00000 0.00057 0.00057 2.10074 A69 2.21930 -0.00026 0.00000 -0.00046 -0.00046 2.21884 A70 1.96372 -0.00002 0.00000 -0.00011 -0.00011 1.96361 A71 2.15672 0.00029 0.00000 0.00035 0.00035 2.15707 A72 1.99742 0.00005 0.00000 0.00016 0.00016 1.99758 A73 2.12904 -0.00033 0.00000 -0.00050 -0.00050 2.12854 A74 2.09533 0.00013 0.00000 0.00004 0.00004 2.09537 A75 2.06852 -0.00021 0.00000 -0.00101 -0.00101 2.06751 A76 2.11934 0.00007 0.00000 0.00096 0.00096 2.12030 D1 -1.41226 -0.00439 0.00000 -0.14574 -0.14576 -1.55802 D2 2.94858 -0.00220 0.00000 -0.13347 -0.13348 2.81510 D3 0.67809 -0.00033 0.00000 -0.13169 -0.13167 0.54641 D4 3.12460 -0.00041 0.00000 0.09884 0.09875 -3.05983 D5 -1.27485 0.00098 0.00000 0.09529 0.09533 -1.17953 D6 0.96454 0.00195 0.00000 0.10215 0.10220 1.06674 D7 2.69326 0.00170 0.00000 -0.00105 -0.00105 2.69221 D8 0.76138 0.00239 0.00000 0.01484 0.01484 0.77622 D9 -1.36476 -0.00249 0.00000 -0.00632 -0.00631 -1.37108 D10 -2.84483 -0.00038 0.00000 0.05812 0.05812 -2.78671 D11 -1.00331 0.00078 0.00000 0.05946 0.05945 -0.94386 D12 1.25349 0.00002 0.00000 0.05992 0.05993 1.31342 D13 -2.33739 -0.00006 0.00000 -0.04069 -0.04069 -2.37808 D14 2.11946 0.00075 0.00000 -0.04534 -0.04534 2.07411 D15 -0.22649 0.00093 0.00000 -0.03830 -0.03830 -0.26479 D16 0.74895 0.00091 0.00000 0.05356 0.05355 0.80250 D17 2.53417 0.00026 0.00000 0.05236 0.05236 2.58653 D18 -1.42078 0.00028 0.00000 0.04674 0.04675 -1.37404 D19 -1.25928 -0.00343 0.00000 -0.13385 -0.13389 -1.39317 D20 -3.09613 -0.00347 0.00000 -0.13471 -0.13468 3.05238 D21 0.97948 -0.00076 0.00000 -0.12764 -0.12762 0.85186 D22 0.90679 -0.00030 0.00000 0.06526 0.06526 0.97205 D23 2.79703 -0.00115 0.00000 0.05940 0.05940 2.85643 D24 -1.21170 -0.00152 0.00000 0.05523 0.05522 -1.15647 D25 -1.68844 0.00292 0.00000 -0.05313 -0.05314 -1.74157 D26 2.71595 -0.00166 0.00000 -0.06360 -0.06360 2.65235 D27 0.42059 -0.00188 0.00000 -0.05970 -0.05969 0.36089 D28 2.67716 0.00011 0.00000 0.02721 0.02721 2.70437 D29 0.58494 -0.00046 0.00000 0.02531 0.02531 0.61024 D30 -1.52137 0.00007 0.00000 0.02748 0.02748 -1.49389 D31 -2.29503 -0.00055 0.00000 -0.03674 -0.03673 -2.33176 D32 -0.34976 0.00011 0.00000 -0.03238 -0.03238 -0.38214 D33 1.83975 0.00015 0.00000 -0.03265 -0.03265 1.80710 D34 -2.88686 0.00125 0.00000 0.08858 0.08855 -2.79831 D35 1.44080 0.00062 0.00000 0.08128 0.08129 1.52209 D36 -0.74169 0.00115 0.00000 0.08938 0.08939 -0.65230 D37 -2.34778 0.00062 0.00000 0.00572 0.00573 -2.34205 D38 -0.10866 -0.00023 0.00000 -0.00046 -0.00044 -0.10910 D39 1.92245 0.00029 0.00000 0.00382 0.00383 1.92628 D40 2.53523 0.00094 0.00000 -0.00243 -0.00244 2.53279 D41 0.42585 -0.00065 0.00000 -0.00864 -0.00864 0.41721 D42 -1.63642 0.00040 0.00000 -0.00454 -0.00454 -1.64096 D43 1.18628 0.00018 0.00000 -0.00694 -0.00694 1.17933 D44 -0.95101 -0.00025 0.00000 -0.00658 -0.00658 -0.95759 D45 -3.03064 0.00013 0.00000 -0.00611 -0.00611 -3.03676 D46 -1.84779 0.00024 0.00000 -0.00171 -0.00171 -1.84950 D47 2.29811 -0.00019 0.00000 -0.00135 -0.00134 2.29677 D48 0.21848 0.00018 0.00000 -0.00088 -0.00088 0.21760 D49 0.07700 0.00032 0.00000 0.00607 0.00607 0.08307 D50 -3.07693 0.00014 0.00000 0.00378 0.00378 -3.07315 D51 3.11000 0.00020 0.00000 0.00077 0.00077 3.11076 D52 -0.04394 0.00003 0.00000 -0.00152 -0.00152 -0.04546 D53 3.07126 0.00008 0.00000 -0.00193 -0.00193 3.06933 D54 -0.06626 -0.00014 0.00000 -0.00658 -0.00658 -0.07284 D55 0.03886 0.00004 0.00000 0.00338 0.00338 0.04224 D56 -3.09866 -0.00018 0.00000 -0.00127 -0.00127 -3.09993 D57 -3.12521 -0.00024 0.00000 -0.00341 -0.00341 -3.12862 D58 0.02865 -0.00006 0.00000 -0.00113 -0.00113 0.02752 D59 0.00990 -0.00034 0.00000 -0.00551 -0.00551 0.00439 D60 -3.11942 -0.00017 0.00000 -0.00323 -0.00323 -3.12265 D61 3.13499 0.00006 0.00000 0.00265 0.00265 3.13763 D62 -0.00456 0.00003 0.00000 0.00190 0.00190 -0.00266 D63 -0.00007 0.00017 0.00000 0.00476 0.00477 0.00469 D64 -3.13962 0.00014 0.00000 0.00402 0.00402 -3.13560 D65 1.22705 -0.00012 0.00000 -0.00891 -0.00890 1.21815 D66 -3.00380 -0.00033 0.00000 -0.00708 -0.00709 -3.01089 D67 -0.89515 0.00014 0.00000 -0.00527 -0.00527 -0.90042 D68 -2.96202 -0.00017 0.00000 -0.00968 -0.00968 -2.97169 D69 -0.90968 -0.00038 0.00000 -0.00786 -0.00787 -0.91755 D70 1.19897 0.00009 0.00000 -0.00604 -0.00604 1.19293 D71 -0.84106 -0.00007 0.00000 -0.01062 -0.01062 -0.85168 D72 1.21127 -0.00028 0.00000 -0.00880 -0.00881 1.20247 D73 -2.96326 0.00020 0.00000 -0.00698 -0.00698 -2.97024 D74 1.77300 0.00060 0.00000 0.01294 0.01294 1.78595 D75 -0.24357 0.00025 0.00000 0.00752 0.00752 -0.23605 D76 -2.37234 -0.00002 0.00000 0.01035 0.01035 -2.36199 D77 -2.35858 0.00093 0.00000 0.01270 0.01270 -2.34588 D78 1.90803 0.00058 0.00000 0.00727 0.00728 1.91531 D79 -0.22074 0.00032 0.00000 0.01010 0.01010 -0.21063 D80 -0.29414 0.00051 0.00000 0.01103 0.01103 -0.28311 D81 -2.31071 0.00016 0.00000 0.00560 0.00561 -2.30510 D82 1.84371 -0.00011 0.00000 0.00844 0.00844 1.85214 D83 -2.62736 0.00101 0.00000 0.01167 0.01165 -2.61571 D84 -0.55289 0.00069 0.00000 0.01269 0.01270 -0.54019 D85 1.51448 0.00036 0.00000 0.00571 0.00571 1.52019 D86 1.56529 0.00052 0.00000 0.00979 0.00978 1.57507 D87 -2.64343 0.00020 0.00000 0.01082 0.01083 -2.63261 D88 -0.57606 -0.00013 0.00000 0.00384 0.00384 -0.57222 D89 -0.54807 0.00017 0.00000 0.00703 0.00701 -0.54105 D90 1.52640 -0.00016 0.00000 0.00805 0.00806 1.53446 D91 -2.68941 -0.00048 0.00000 0.00107 0.00107 -2.68834 D92 0.49956 0.00019 0.00000 -0.00480 -0.00481 0.49474 D93 -1.51914 -0.00069 0.00000 -0.01491 -0.01492 -1.53406 D94 2.68648 0.00004 0.00000 -0.00813 -0.00812 2.67836 D95 2.48927 0.00049 0.00000 -0.00141 -0.00143 2.48784 D96 0.47057 -0.00039 0.00000 -0.01152 -0.01153 0.45904 D97 -1.60698 0.00034 0.00000 -0.00474 -0.00474 -1.61172 D98 -1.67314 0.00038 0.00000 -0.00519 -0.00520 -1.67834 D99 2.59134 -0.00050 0.00000 -0.01530 -0.01530 2.57604 D100 0.51378 0.00023 0.00000 -0.00851 -0.00850 0.50528 D101 3.13888 0.00000 0.00000 -0.00088 -0.00088 3.13801 D102 -0.00585 -0.00005 0.00000 -0.00250 -0.00250 -0.00835 D103 -0.00493 0.00003 0.00000 -0.00007 -0.00007 -0.00500 D104 3.13352 -0.00002 0.00000 -0.00169 -0.00169 3.13183 D105 -0.01219 -0.00007 0.00000 -0.00247 -0.00247 -0.01466 D106 3.13265 -0.00002 0.00000 -0.00080 -0.00080 3.13185 D107 3.12504 0.00017 0.00000 0.00252 0.00252 3.12755 D108 -0.01332 0.00022 0.00000 0.00419 0.00419 -0.00913 Item Value Threshold Converged? Maximum Force 0.013284 0.002500 NO RMS Force 0.001621 0.001667 YES Maximum Displacement 1.002648 0.010000 NO RMS Displacement 0.156440 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.872736 0.000000 3 P 2.780492 5.145677 0.000000 4 O 1.587440 1.685692 4.092065 0.000000 5 O 1.642262 3.613485 1.643378 2.567648 0.000000 6 O 3.993583 1.588981 6.458986 2.487271 4.867601 7 O 1.584541 4.078397 3.228283 2.473684 2.557687 8 O 3.174310 1.593286 5.549856 2.554137 4.282034 9 O 3.368539 5.360678 1.590673 4.705795 2.559598 10 O 4.081854 6.014441 1.591571 5.098710 2.554157 11 O 8.780723 6.861426 10.936102 7.229212 9.338131 12 O 7.585967 5.460152 9.393142 6.061582 7.789997 13 O 6.682658 4.495511 9.211244 5.152405 7.610361 14 O 1.492744 3.203577 3.212870 2.589244 2.565645 15 O 3.512025 1.471937 5.076803 2.625144 3.598487 16 O 3.074836 5.846013 1.487419 4.496685 2.547451 17 O 8.808310 6.090766 11.170622 7.317454 9.562901 18 O 11.791134 9.411706 14.445193 10.489329 12.946102 19 N 8.920671 6.606883 11.500789 7.428295 9.906799 20 N 10.139305 7.583404 12.697993 8.734154 11.137890 21 C 5.271090 2.638888 7.515945 3.744633 5.888438 22 C 8.054884 5.881769 10.545588 6.514073 8.936410 23 C 6.148551 3.875152 8.447822 4.562414 6.810746 24 C 8.516675 6.261530 10.778463 6.931950 9.143825 25 C 7.481975 5.096031 9.593449 5.903269 7.952788 26 C 9.176090 6.606420 11.686286 7.700338 10.090087 27 C 10.858732 8.484204 13.514275 9.502549 11.985242 28 C 9.627124 7.523647 12.298644 8.207611 10.749490 29 C 10.543646 8.391568 13.251045 9.181426 11.727758 30 H 2.125708 4.881314 2.729974 3.310043 2.590160 31 H 2.695479 2.163576 4.900741 2.615167 3.836733 32 H 4.529750 6.575196 2.146661 5.498593 3.062075 33 H 2.993151 4.929916 2.134971 4.359376 2.685019 34 H 8.520493 6.664708 10.501019 6.986950 8.916707 35 H 8.377303 6.164129 10.071644 6.876015 8.486218 36 H 10.497359 7.838190 12.981224 9.123569 11.436409 37 H 5.294076 2.739028 7.220970 3.835382 5.602126 38 H 5.886713 3.082877 8.165469 4.451621 6.578258 39 H 8.333982 6.448215 10.843346 6.836333 9.269732 40 H 5.787920 3.943987 7.998374 4.224519 6.384632 41 H 9.486356 7.097408 11.730857 7.900116 10.089686 42 H 7.823322 5.207267 9.899290 6.277125 8.266213 43 H 9.550702 7.689181 12.221127 8.156537 10.697943 44 H 11.199062 9.202112 13.941615 9.891553 12.454346 6 7 8 9 10 6 O 0.000000 7 O 4.795471 0.000000 8 O 2.492421 4.368857 0.000000 9 O 6.854333 4.208175 5.430872 0.000000 10 O 7.301642 4.537460 6.672216 2.449470 0.000000 11 O 5.404721 8.979165 7.856350 11.741469 11.394355 12 O 4.372578 8.137158 6.734758 10.088003 9.625953 13 O 2.914300 7.093789 5.058044 9.734049 10.002408 14 O 4.499893 2.649534 2.788256 3.080254 4.645558 15 O 2.622526 4.894399 2.648340 5.173418 5.604901 16 O 6.980572 2.767815 6.134453 2.657619 2.631907 17 O 4.834370 9.578529 6.458182 11.401301 11.826796 18 O 8.176422 12.340738 9.120737 14.536788 15.414532 19 N 5.091238 9.332986 6.899189 11.924642 12.312152 20 N 6.301153 10.785877 7.562090 12.858369 13.537876 21 C 1.452609 6.118808 3.613623 7.894848 8.153352 22 C 4.306220 8.384413 6.457306 11.117104 11.275844 23 C 2.411986 6.686063 4.837212 9.024731 9.062378 24 C 4.782175 8.923149 7.120092 11.407669 11.303315 25 C 3.785014 8.078575 6.118067 10.160270 10.033275 26 C 5.237461 9.804061 6.819423 11.953075 12.455018 27 C 7.165447 11.368679 8.326953 13.696612 14.451571 28 C 6.012767 9.889585 7.641432 12.736662 13.213324 29 C 6.962954 10.860717 8.311336 13.576268 14.222563 30 H 5.718332 0.988450 5.147707 3.829527 4.038784 31 H 3.320071 3.943502 0.984833 4.651004 6.130382 32 H 7.742164 4.686975 7.322138 3.283288 0.971713 33 H 6.424594 3.934302 4.753485 0.979396 3.314701 34 H 5.328314 8.753423 7.815343 11.348792 10.840568 35 H 5.158723 9.003834 7.426844 10.715127 10.208601 36 H 6.683196 11.265581 7.767344 13.038675 13.784906 37 H 2.091508 6.250701 3.990132 7.611553 7.662798 38 H 2.076838 6.841314 3.656837 8.362743 8.853127 39 H 4.861706 8.459767 7.017201 11.522848 11.607290 40 H 2.590265 6.131056 5.073391 8.750532 8.572019 41 H 5.655322 9.961943 7.892928 12.297037 12.222974 42 H 4.030992 8.593199 6.114588 10.312445 10.323979 43 H 6.148221 9.641459 7.869629 12.771802 13.150974 44 H 7.784266 11.411634 9.040938 14.283527 14.971545 11 12 13 14 15 11 O 0.000000 12 O 2.649711 0.000000 13 O 3.190111 3.551028 0.000000 14 O 9.691297 8.488984 7.245592 0.000000 15 O 7.286341 5.398451 5.306045 3.832844 0.000000 16 O 11.272823 10.022124 9.564174 3.589890 6.086922 17 O 4.341927 4.266067 3.027201 9.090964 6.413341 18 O 7.500930 8.537720 6.083021 11.759473 10.134776 19 N 3.597116 4.794427 2.352648 9.324746 7.336582 20 N 5.645599 6.329356 4.192144 10.251128 8.166586 21 C 4.537655 3.217892 2.406328 5.796199 3.028902 22 C 2.386477 3.633189 1.419362 8.659209 6.588074 23 C 3.069090 2.407147 1.424607 6.861046 4.391594 24 C 1.413676 2.476839 2.395214 9.248988 6.660856 25 C 2.424594 1.429435 2.366893 8.207717 5.278392 26 C 4.396939 4.971491 2.980321 9.439096 7.153710 27 C 6.313680 7.406085 4.915745 10.938292 9.226788 28 C 4.430515 6.032024 3.315025 9.983559 8.410054 29 C 5.693452 7.194506 4.464267 10.749340 9.278185 30 H 9.853569 8.939130 8.063219 3.001965 5.532622 31 H 8.708798 7.554116 5.960224 1.938205 3.038377 32 H 11.516826 9.833798 10.321718 5.276474 6.237292 33 H 11.510394 9.971335 9.296696 2.326848 4.929479 34 H 0.977508 1.986975 3.587862 9.510417 6.935660 35 H 3.097665 0.971421 4.292092 9.240849 5.936025 36 H 6.338524 6.713310 4.872082 10.521216 8.290183 37 H 4.861919 2.949521 3.343657 5.903709 2.587778 38 H 4.979894 3.803630 2.580018 6.169567 3.422279 39 H 2.336839 4.200367 2.070180 9.020535 7.269625 40 H 3.013835 2.451028 2.080550 6.703620 4.503074 41 H 2.078890 3.066554 3.243673 10.152984 7.401508 42 H 3.323313 2.090502 2.860118 8.396494 5.231534 43 H 4.247585 6.154667 3.434546 10.009696 8.662840 44 H 6.448529 8.137831 5.319349 11.384353 10.170893 16 17 18 19 20 16 O 0.000000 17 O 11.802196 0.000000 18 O 14.830896 4.568163 0.000000 19 N 11.855303 2.306978 4.060290 0.000000 20 N 13.190531 2.283142 2.286585 2.333134 0.000000 21 C 8.168995 3.710794 7.607675 4.379995 5.520392 22 C 10.876328 2.795806 5.524822 1.466952 3.690398 23 C 8.936517 3.396685 7.216836 3.474092 5.131217 24 C 11.227635 2.931484 6.424876 2.571134 4.405154 25 C 10.185519 2.935258 7.155504 3.456900 4.947070 26 C 12.190429 1.223526 3.590320 1.398872 1.378045 27 C 13.885956 3.618715 1.218604 2.844889 1.414509 28 C 12.522442 3.549061 3.575787 1.383561 2.674686 29 C 13.487761 4.069718 2.395317 2.408382 2.385145 30 H 1.912801 10.525974 13.319075 10.314739 11.763717 31 H 5.450720 7.442596 9.992002 7.836976 8.505874 32 H 2.693463 12.287325 15.905364 12.659126 14.014629 33 H 2.936080 10.948495 13.870392 11.425523 12.281381 34 H 10.894340 4.749158 8.297550 4.372179 6.326552 35 H 10.780666 4.391594 8.732183 5.202640 6.507161 36 H 13.564529 2.470725 2.480735 3.239878 1.014246 37 H 8.015573 4.287699 8.473291 5.236591 6.306980 38 H 8.869397 3.040658 6.852000 4.075511 4.780289 39 H 11.036392 3.840673 5.918328 2.051181 4.383113 40 H 8.384977 4.449157 8.109747 4.222354 6.098486 41 H 12.237306 2.712095 6.039385 2.652949 4.055272 42 H 10.606429 2.305373 6.809819 3.564279 4.531789 43 H 12.331084 4.384231 4.508479 2.081404 3.756196 44 H 14.088948 5.151392 2.705023 3.389136 3.376641 21 22 23 24 25 21 C 0.000000 22 C 3.587394 0.000000 23 C 1.514566 2.342717 0.000000 24 C 3.729290 1.547789 2.404756 0.000000 25 C 2.526775 2.433419 1.534573 1.551645 0.000000 26 C 4.340800 2.472157 3.810963 3.097199 3.579467 27 C 6.568897 4.309120 6.068449 5.251620 6.023878 28 C 5.531432 2.465772 4.612584 3.701807 4.752619 29 C 6.502293 3.729376 5.763026 4.874126 5.862304 30 H 7.012400 9.346597 7.605712 9.840575 8.963091 31 H 4.514182 7.369826 5.717193 8.038426 7.022614 32 H 8.588276 11.550761 9.369233 11.543711 10.326449 33 H 7.542387 10.702095 8.703590 11.106126 9.907250 34 H 4.420433 3.091921 3.058530 1.923978 2.303221 35 H 3.892912 4.205244 3.228988 2.858140 1.962314 36 H 5.835163 4.490504 5.646409 5.023656 5.369269 37 H 1.093453 4.369731 2.146573 4.159493 2.709335 38 H 1.093559 3.647647 2.148348 3.914802 2.842113 39 H 4.365183 1.094319 3.015849 2.144168 3.235935 40 H 2.148114 2.892594 1.099373 2.865266 2.158471 41 H 4.487772 2.207157 3.337822 1.096308 2.220019 42 H 2.615092 2.948471 2.181522 2.186077 1.089825 43 H 5.809642 2.577498 4.737764 3.851928 5.003651 44 H 7.438831 4.590021 6.668910 5.775209 6.837707 26 27 28 29 30 26 C 0.000000 27 C 2.517962 0.000000 28 C 2.418448 2.428799 0.000000 29 C 2.846303 1.453854 1.349243 0.000000 30 H 10.778117 12.353522 10.873807 11.846430 0.000000 31 H 7.789755 9.226694 8.528218 9.185291 4.605692 32 H 12.888526 14.904436 13.536674 14.596977 4.098917 33 H 11.441942 13.068622 12.182538 12.962638 3.691593 34 H 5.018112 7.114238 5.317667 6.579299 9.583277 35 H 5.206237 7.650666 6.476712 7.562403 9.785243 36 H 2.028650 2.071705 3.688885 3.305045 12.229328 37 H 5.102287 7.449277 6.464047 7.449193 7.063778 38 H 3.735615 5.897466 5.243046 6.038706 7.742005 39 H 3.335746 4.710370 2.462314 3.811098 9.410638 40 H 4.777041 6.932708 5.214774 6.455669 7.019291 41 H 2.888146 4.940180 3.754380 4.739795 10.882660 42 H 3.250123 5.766804 4.941472 5.872835 9.475432 43 H 3.358646 3.431448 1.084388 2.131925 10.611298 44 H 3.927987 2.186962 2.124895 1.081754 12.388265 31 32 33 34 35 31 H 0.000000 32 H 6.813805 0.000000 33 H 3.896085 4.112696 0.000000 34 H 8.635424 10.935592 11.192367 0.000000 35 H 8.257905 10.431513 10.628728 2.436940 0.000000 36 H 8.706113 14.312630 12.460247 6.936859 6.790156 37 H 4.795918 8.098857 7.376367 4.532246 3.508439 38 H 4.622374 9.366034 7.932912 4.994412 4.314132 39 H 7.873383 11.808771 11.113186 3.171278 4.830779 40 H 5.846802 8.779272 8.498740 2.836114 3.407636 41 H 8.840409 12.491076 11.988087 2.585557 3.116320 42 H 7.051143 10.700805 10.034043 3.252860 2.220339 43 H 8.709169 13.405428 12.237917 5.168180 6.688911 44 H 9.870592 15.324716 13.641836 7.372606 8.534127 36 37 38 39 40 36 H 0.000000 37 H 6.528154 0.000000 38 H 4.972741 1.795090 0.000000 39 H 5.281222 5.150309 4.570260 0.000000 40 H 6.678722 2.532239 3.051078 3.222771 0.000000 41 H 4.584712 4.858360 4.471675 2.816043 3.916095 42 H 4.765440 2.712796 2.547547 3.926295 3.040415 43 H 4.769921 6.746587 5.709354 2.101346 5.124054 44 H 4.219079 8.416263 7.013713 4.472167 7.278490 41 42 43 44 41 H 0.000000 42 H 2.412157 0.000000 43 H 4.083952 5.406134 0.000000 44 H 5.663766 6.913772 2.488149 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.891327 -0.681043 0.676942 2 15 0 -1.431961 -0.481651 -0.794239 3 15 0 -6.474458 0.122386 0.034232 4 8 0 -2.418179 -0.110404 0.521477 5 8 0 -4.860151 0.408687 -0.078635 6 8 0 -0.023025 -0.130590 -0.148858 7 8 0 -4.177128 -0.475954 2.221942 8 8 0 -1.445027 -2.074875 -0.789037 9 8 0 -6.761207 -0.997756 -1.058149 10 8 0 -7.146841 1.387882 -0.658243 11 8 0 3.922876 3.279917 1.268646 12 8 0 2.228121 3.569877 -0.747464 13 8 0 2.706404 0.379309 0.736222 14 8 0 -4.093763 -2.034611 0.080991 15 8 0 -1.830072 0.242125 -2.012539 16 8 0 -6.816262 -0.142335 1.457435 17 8 0 4.570868 0.116672 -1.634167 18 8 0 7.614028 -3.043382 -0.360844 19 7 0 5.009407 -0.087562 0.621519 20 7 0 6.088967 -1.441793 -0.941851 21 6 0 0.965864 0.614281 -0.908686 22 6 0 3.998539 0.911634 0.984422 23 6 0 1.886900 1.327700 0.059114 24 6 0 4.081936 2.285515 0.276505 25 6 0 2.846346 2.283879 -0.662066 26 6 0 5.173915 -0.434802 -0.723548 27 6 0 6.843388 -2.173212 0.005097 28 6 0 5.689525 -0.768293 1.615645 29 6 0 6.574172 -1.757478 1.371984 30 1 0 -5.152147 -0.399055 2.364973 31 1 0 -2.354495 -2.435039 -0.674815 32 1 0 -7.455691 2.031375 0.001117 33 1 0 -6.187800 -1.775827 -0.899959 34 1 0 3.278202 3.917377 0.903185 35 1 0 2.670651 4.071670 -1.451758 36 1 0 6.230790 -1.691792 -1.914518 37 1 0 0.464008 1.345755 -1.548004 38 1 0 1.539605 -0.091058 -1.516294 39 1 0 4.134819 1.089771 2.055509 40 1 0 1.287870 1.900631 0.781288 41 1 0 5.026724 2.412882 -0.264832 42 1 0 3.116575 1.905413 -1.647692 43 1 0 5.455919 -0.442563 2.623229 44 1 0 7.093888 -2.261304 2.175879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3190036 0.0462033 0.0437296 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3630.1519222868 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17206546 A.U. after 12 cycles Convg = 0.9358D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002194404 RMS 0.000599656 Step number 31 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.58D-01 RLast= 4.68D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00216 0.00264 0.00353 0.00611 0.00775 Eigenvalues --- 0.01174 0.01323 0.01829 0.02192 0.02415 Eigenvalues --- 0.02459 0.02602 0.02612 0.02668 0.02759 Eigenvalues --- 0.02789 0.02804 0.02953 0.03351 0.03788 Eigenvalues --- 0.04267 0.04556 0.04802 0.05247 0.05275 Eigenvalues --- 0.05377 0.05450 0.05456 0.05528 0.05585 Eigenvalues --- 0.05693 0.05801 0.05980 0.06129 0.06607 Eigenvalues --- 0.06883 0.07665 0.08164 0.08867 0.11312 Eigenvalues --- 0.11645 0.13311 0.13857 0.14320 0.14516 Eigenvalues --- 0.14788 0.15294 0.15390 0.15551 0.15683 Eigenvalues --- 0.15914 0.15944 0.16000 0.16005 0.16006 Eigenvalues --- 0.16130 0.16324 0.16685 0.16891 0.17438 Eigenvalues --- 0.17650 0.17864 0.19200 0.20566 0.21176 Eigenvalues --- 0.21536 0.21740 0.22093 0.22209 0.22426 Eigenvalues --- 0.22788 0.23154 0.23605 0.24306 0.24690 Eigenvalues --- 0.25016 0.25334 0.25942 0.27083 0.28001 Eigenvalues --- 0.28352 0.31449 0.33680 0.33880 0.34061 Eigenvalues --- 0.34303 0.34359 0.34770 0.35384 0.37547 Eigenvalues --- 0.38052 0.38587 0.41644 0.42120 0.45153 Eigenvalues --- 0.47891 0.48495 0.48985 0.50872 0.51221 Eigenvalues --- 0.51617 0.52777 0.53798 0.55253 0.57996 Eigenvalues --- 0.61027 0.61084 0.62327 0.65360 0.76495 Eigenvalues --- 0.77101 0.77522 0.78626 0.90091 0.92003 Eigenvalues --- 0.92960 0.94555 0.95408 0.96427 0.97552 Eigenvalues --- 0.98529 0.99174 0.99893 1.00264 1.00416 Eigenvalues --- 1.038941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.311 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.75848 0.02153 0.21999 Cosine: 0.651 > 0.500 Length: 1.152 GDIIS step was calculated using 3 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.04635025 RMS(Int)= 0.00081138 Iteration 2 RMS(Cart)= 0.00125938 RMS(Int)= 0.00005219 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00005219 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99983 0.00055 0.00103 -0.00047 0.00056 3.00039 R2 3.10343 -0.00138 0.00070 -0.00230 -0.00159 3.10183 R3 2.99435 -0.00058 -0.00010 -0.00021 -0.00031 2.99404 R4 2.82088 0.00151 -0.00148 0.00236 0.00087 2.82175 R5 3.18550 -0.00044 -0.00048 -0.00175 -0.00223 3.18327 R6 3.00274 -0.00112 0.00055 -0.00229 -0.00174 3.00100 R7 3.01087 0.00029 -0.00016 0.00191 0.00176 3.01263 R8 2.78156 0.00100 0.00057 -0.00047 0.00010 2.78166 R9 3.10553 0.00064 -0.00465 0.00734 0.00268 3.10822 R10 3.00594 -0.00070 0.00026 -0.00049 -0.00024 3.00570 R11 3.00763 -0.00155 -0.00002 -0.00114 -0.00116 3.00647 R12 2.81081 0.00131 0.00064 -0.00067 -0.00002 2.81079 R13 2.74503 -0.00023 0.00006 -0.00085 -0.00079 2.74424 R14 1.86790 0.00218 0.00110 -0.00075 0.00034 1.86824 R15 1.86107 0.00133 0.00131 -0.00219 -0.00088 1.86019 R16 1.85079 0.00110 -0.00190 0.00359 0.00169 1.85248 R17 1.83627 0.00044 0.00004 -0.00011 -0.00008 1.83619 R18 2.67146 0.00088 0.00002 0.00018 0.00020 2.67166 R19 1.84722 -0.00048 -0.00002 -0.00017 -0.00019 1.84703 R20 2.70124 -0.00105 -0.00017 -0.00078 -0.00095 2.70029 R21 1.83572 -0.00111 -0.00010 -0.00130 -0.00140 1.83432 R22 2.68220 -0.00093 -0.00245 0.00289 0.00041 2.68261 R23 2.69212 0.00180 0.00219 -0.00209 0.00015 2.69227 R24 2.31213 -0.00055 0.00051 -0.00086 -0.00034 2.31179 R25 2.30283 -0.00002 0.00013 -0.00006 0.00007 2.30289 R26 2.77214 0.00078 0.00283 -0.00407 -0.00124 2.77090 R27 2.64348 0.00112 -0.00110 0.00258 0.00147 2.64496 R28 2.61455 0.00005 -0.00033 0.00050 0.00017 2.61472 R29 2.60413 0.00076 0.00006 0.00009 0.00015 2.60428 R30 2.67303 -0.00006 -0.00006 -0.00003 -0.00009 2.67294 R31 1.91665 -0.00001 0.00001 -0.00015 -0.00015 1.91650 R32 2.86212 -0.00051 0.00018 -0.00127 -0.00109 2.86103 R33 2.06633 0.00001 0.00009 -0.00007 0.00002 2.06635 R34 2.06653 -0.00009 0.00001 0.00022 0.00024 2.06676 R35 2.92490 -0.00008 -0.00075 -0.00023 -0.00106 2.92384 R36 2.06796 -0.00001 -0.00006 0.00007 0.00001 2.06797 R37 2.89992 0.00095 -0.00003 0.00176 0.00181 2.90173 R38 2.07751 -0.00014 -0.00043 0.00072 0.00029 2.07780 R39 2.93218 -0.00159 0.00063 -0.00309 -0.00250 2.92969 R40 2.07172 0.00031 -0.00012 0.00030 0.00018 2.07190 R41 2.05947 0.00028 -0.00007 0.00040 0.00033 2.05980 R42 2.74739 0.00066 0.00000 0.00024 0.00024 2.74763 R43 2.54970 0.00009 0.00017 -0.00006 0.00010 2.54980 R44 2.04920 0.00006 0.00002 -0.00017 -0.00016 2.04904 R45 2.04422 -0.00009 -0.00002 -0.00021 -0.00023 2.04399 A1 1.83783 -0.00059 -0.00478 0.00119 -0.00360 1.83423 A2 1.78887 0.00023 0.00052 0.00267 0.00319 1.79205 A3 1.99622 -0.00007 0.00019 0.00034 0.00050 1.99672 A4 1.83000 0.00088 0.00064 0.00194 0.00260 1.83260 A5 1.91559 -0.00093 0.00245 -0.00645 -0.00399 1.91160 A6 2.07393 0.00049 0.00021 0.00095 0.00116 2.07509 A7 1.72449 -0.00025 -0.00113 0.00300 0.00187 1.72636 A8 1.78532 -0.00053 -0.00062 0.00023 -0.00039 1.78492 A9 1.96005 0.00064 0.00160 -0.00141 0.00019 1.96024 A10 1.79966 0.00110 0.00183 -0.00172 0.00011 1.79977 A11 2.05709 -0.00063 -0.00050 -0.00027 -0.00077 2.05632 A12 2.08539 -0.00031 -0.00120 0.00065 -0.00055 2.08484 A13 1.82616 -0.00186 0.00075 -0.00876 -0.00801 1.81815 A14 1.81995 0.00036 -0.00047 0.00138 0.00091 1.82087 A15 1.89912 0.00113 0.00304 0.00081 0.00384 1.90295 A16 1.75684 0.00083 -0.00136 0.00519 0.00384 1.76068 A17 2.08328 -0.00017 -0.00236 0.00141 -0.00094 2.08233 A18 2.04962 -0.00044 0.00040 -0.00086 -0.00045 2.04917 A19 2.14147 -0.00073 -0.00245 0.00023 -0.00222 2.13925 A20 2.01784 -0.00163 0.00754 -0.01087 -0.00334 2.01450 A21 2.09956 -0.00008 -0.00135 0.00059 -0.00077 2.09880 A22 1.90612 0.00001 0.00048 -0.00012 0.00036 1.90649 A23 1.95374 -0.00123 -0.00297 -0.00094 -0.00391 1.94983 A24 1.92088 0.00088 0.00563 -0.00581 -0.00018 1.92070 A25 1.94507 -0.00028 -0.00033 0.00047 0.00014 1.94521 A26 1.84474 -0.00055 -0.00115 -0.00165 -0.00281 1.84194 A27 1.88705 0.00015 -0.00041 0.00147 0.00105 1.88811 A28 1.93598 -0.00020 0.00262 -0.00342 -0.00036 1.93562 A29 2.08058 0.00121 0.00037 -0.00047 -0.00011 2.08047 A30 2.08991 -0.00095 0.00005 -0.00052 -0.00047 2.08944 A31 2.10709 -0.00026 -0.00012 -0.00021 -0.00033 2.10676 A32 2.24715 0.00006 -0.00022 0.00034 0.00012 2.24727 A33 2.00964 -0.00012 -0.00003 -0.00012 -0.00016 2.00948 A34 2.02637 0.00006 0.00025 -0.00021 0.00004 2.02641 A35 1.89788 -0.00032 -0.00077 0.00138 0.00061 1.89849 A36 1.91390 -0.00023 -0.00067 -0.00094 -0.00160 1.91230 A37 1.89343 0.00018 0.00129 -0.00083 0.00046 1.89388 A38 1.91517 0.00056 0.00004 0.00163 0.00167 1.91684 A39 1.91751 0.00009 0.00058 -0.00060 -0.00002 1.91748 A40 1.92560 -0.00029 -0.00047 -0.00064 -0.00112 1.92449 A41 1.90563 0.00028 0.00154 -0.00320 -0.00172 1.90391 A42 1.87756 0.00037 0.00089 0.00023 0.00125 1.87881 A43 1.92365 -0.00018 -0.00033 0.00094 0.00057 1.92422 A44 2.04241 -0.00054 -0.00049 -0.00290 -0.00347 2.03895 A45 1.84128 -0.00003 -0.00193 0.00434 0.00244 1.84371 A46 1.87178 0.00007 0.00021 0.00090 0.00113 1.87291 A47 1.91766 0.00007 0.00050 -0.00166 -0.00125 1.91641 A48 1.85304 -0.00064 0.00246 -0.00317 -0.00043 1.85261 A49 1.92640 -0.00006 -0.00312 0.00405 0.00086 1.92726 A50 1.95348 0.00098 -0.00095 0.00292 0.00183 1.95531 A51 1.91121 -0.00017 0.00000 0.00074 0.00081 1.91202 A52 1.90145 -0.00020 0.00108 -0.00289 -0.00184 1.89961 A53 1.87269 -0.00011 -0.00065 0.00142 0.00079 1.87347 A54 1.91311 -0.00001 -0.00015 0.00135 0.00117 1.91427 A55 1.94098 -0.00010 0.00008 0.00016 0.00026 1.94124 A56 1.80577 0.00037 0.00123 -0.00001 0.00131 1.80708 A57 1.95563 -0.00018 0.00038 -0.00240 -0.00209 1.95353 A58 1.96892 0.00005 -0.00083 -0.00040 -0.00125 1.96767 A59 1.89467 0.00022 -0.00118 0.00269 0.00137 1.89604 A60 1.96015 -0.00036 -0.00015 -0.00223 -0.00244 1.95771 A61 1.94511 0.00030 -0.00094 0.00263 0.00174 1.94685 A62 1.78673 0.00032 0.00265 -0.00043 0.00249 1.78922 A63 1.94300 -0.00038 0.00037 -0.00154 -0.00118 1.94181 A64 1.92834 -0.00011 -0.00049 -0.00139 -0.00196 1.92638 A65 2.14812 0.00019 -0.00020 -0.00013 -0.00034 2.14778 A66 2.13974 -0.00012 -0.00028 0.00084 0.00056 2.14030 A67 1.99523 -0.00008 0.00049 -0.00073 -0.00023 1.99499 A68 2.10074 0.00018 0.00005 0.00006 0.00011 2.10085 A69 2.21884 -0.00013 0.00008 -0.00033 -0.00025 2.21859 A70 1.96361 -0.00005 -0.00013 0.00026 0.00013 1.96374 A71 2.15707 0.00026 0.00015 -0.00006 0.00009 2.15716 A72 1.99758 0.00001 0.00013 0.00016 0.00030 1.99788 A73 2.12854 -0.00027 -0.00029 -0.00010 -0.00039 2.12814 A74 2.09537 0.00006 -0.00009 0.00009 0.00000 2.09537 A75 2.06751 -0.00011 -0.00001 -0.00009 -0.00010 2.06741 A76 2.12030 0.00004 0.00010 -0.00000 0.00010 2.12040 D1 -1.55802 -0.00059 -0.01201 -0.03950 -0.05151 -1.60953 D2 2.81510 -0.00143 -0.01132 -0.04299 -0.05431 2.76079 D3 0.54641 -0.00219 -0.01212 -0.04651 -0.05864 0.48778 D4 -3.05983 -0.00182 0.01702 -0.01034 0.00670 -3.05313 D5 -1.17953 -0.00145 0.01609 -0.00625 0.00985 -1.16968 D6 1.06674 -0.00084 0.01836 -0.00782 0.01052 1.07726 D7 2.69221 -0.00016 -0.01558 0.02606 0.01049 2.70269 D8 0.77622 0.00011 -0.01079 0.02316 0.01237 0.78860 D9 -1.37108 0.00029 -0.01474 0.02946 0.01473 -1.35635 D10 -2.78671 -0.00075 0.00116 0.01982 0.02098 -2.76574 D11 -0.94386 0.00022 0.00263 0.01888 0.02151 -0.92235 D12 1.31342 -0.00015 0.00168 0.01898 0.02066 1.33408 D13 -2.37808 0.00041 -0.01345 0.00798 -0.00547 -2.38354 D14 2.07411 0.00079 -0.01287 0.00727 -0.00560 2.06851 D15 -0.26479 0.00070 -0.01252 0.00823 -0.00429 -0.26907 D16 0.80250 0.00028 0.00599 0.00083 0.00682 0.80932 D17 2.58653 0.00016 0.00510 0.00362 0.00872 2.59525 D18 -1.37404 0.00008 0.00518 0.00208 0.00726 -1.36678 D19 -1.39317 0.00064 -0.02189 -0.00196 -0.02384 -1.41701 D20 3.05238 0.00024 -0.02050 -0.00513 -0.02564 3.02674 D21 0.85186 -0.00008 -0.02242 -0.00540 -0.02783 0.82403 D22 0.97205 -0.00115 0.03904 -0.06333 -0.02428 0.94777 D23 2.85643 -0.00102 0.03828 -0.06259 -0.02430 2.83213 D24 -1.15647 -0.00100 0.03597 -0.05809 -0.02214 -1.17862 D25 -1.74157 -0.00106 -0.01222 -0.00801 -0.02022 -1.76180 D26 2.65235 0.00056 -0.01244 -0.00074 -0.01317 2.63917 D27 0.36089 0.00039 -0.00844 -0.00645 -0.01490 0.34599 D28 2.70437 0.00014 0.00985 -0.00619 0.00365 2.70803 D29 0.61024 -0.00021 0.01066 -0.00845 0.00221 0.61245 D30 -1.49389 0.00017 0.01085 -0.00660 0.00425 -1.48964 D31 -2.33176 -0.00024 0.00086 -0.02548 -0.02468 -2.35644 D32 -0.38214 0.00013 0.00189 -0.02413 -0.02219 -0.40433 D33 1.80710 0.00012 0.00077 -0.02354 -0.02276 1.78433 D34 -2.79831 0.00078 0.01195 0.06043 0.07247 -2.72584 D35 1.52209 0.00046 0.00952 0.06056 0.06997 1.59207 D36 -0.65230 0.00065 0.01099 0.06207 0.07307 -0.57923 D37 -2.34205 0.00015 0.01516 -0.01892 -0.00378 -2.34583 D38 -0.10910 -0.00008 0.01621 -0.02455 -0.00842 -0.11753 D39 1.92628 0.00012 0.01679 -0.02283 -0.00605 1.92022 D40 2.53279 0.00043 -0.02183 0.02408 0.00229 2.53508 D41 0.41721 -0.00040 -0.02245 0.02340 0.00105 0.41826 D42 -1.64096 0.00023 -0.02349 0.02653 0.00304 -1.63792 D43 1.17933 0.00016 -0.00196 0.00024 -0.00168 1.17765 D44 -0.95759 -0.00017 -0.00406 0.00470 0.00060 -0.95699 D45 -3.03676 0.00008 -0.00263 0.00209 -0.00054 -3.03730 D46 -1.84950 0.00021 -0.00522 0.01223 0.00705 -1.84245 D47 2.29677 -0.00012 -0.00733 0.01669 0.00933 2.30610 D48 0.21760 0.00013 -0.00590 0.01409 0.00819 0.22578 D49 0.08307 0.00023 -0.00045 0.00542 0.00497 0.08804 D50 -3.07315 0.00015 -0.00022 0.00408 0.00386 -3.06929 D51 3.11076 0.00013 0.00286 -0.00671 -0.00385 3.10691 D52 -0.04546 0.00006 0.00308 -0.00805 -0.00496 -0.05043 D53 3.06933 0.00004 0.00159 -0.00527 -0.00367 3.06565 D54 -0.07284 -0.00008 0.00137 -0.00857 -0.00720 -0.08004 D55 0.04224 -0.00001 -0.00175 0.00693 0.00518 0.04742 D56 -3.09993 -0.00013 -0.00197 0.00363 0.00165 -3.09827 D57 -3.12862 -0.00014 -0.00230 0.00213 -0.00017 -3.12879 D58 0.02752 -0.00007 -0.00253 0.00347 0.00094 0.02847 D59 0.00439 -0.00022 -0.00243 0.00299 0.00056 0.00496 D60 -3.12265 -0.00015 -0.00265 0.00433 0.00168 -3.12097 D61 3.13763 0.00002 0.00048 0.00121 0.00169 3.13933 D62 -0.00266 0.00003 0.00041 0.00248 0.00290 0.00024 D63 0.00469 0.00010 0.00061 0.00034 0.00095 0.00565 D64 -3.13560 0.00012 0.00055 0.00161 0.00216 -3.13344 D65 1.21815 0.00009 -0.00747 0.00713 -0.00044 1.21771 D66 -3.01089 -0.00006 -0.00468 0.00393 -0.00065 -3.01155 D67 -0.90042 0.00022 -0.00393 0.00270 -0.00123 -0.90165 D68 -2.97169 -0.00005 -0.00872 0.00780 -0.00102 -2.97272 D69 -0.91755 -0.00020 -0.00593 0.00460 -0.00124 -0.91878 D70 1.19293 0.00008 -0.00519 0.00337 -0.00181 1.19112 D71 -0.85168 0.00000 -0.00891 0.00766 -0.00135 -0.85303 D72 1.20247 -0.00015 -0.00612 0.00446 -0.00156 1.20090 D73 -2.97024 0.00013 -0.00537 0.00323 -0.00214 -2.97238 D74 1.78595 0.00027 -0.00322 0.01688 0.01368 1.79963 D75 -0.23605 0.00015 -0.00335 0.01477 0.01143 -0.22463 D76 -2.36199 -0.00004 -0.00333 0.01654 0.01323 -2.34876 D77 -2.34588 0.00056 -0.00080 0.01075 0.00996 -2.33592 D78 1.91531 0.00044 -0.00092 0.00864 0.00770 1.92301 D79 -0.21063 0.00025 -0.00091 0.01041 0.00950 -0.20113 D80 -0.28311 0.00025 -0.00342 0.01518 0.01175 -0.27135 D81 -2.30510 0.00013 -0.00354 0.01307 0.00950 -2.29561 D82 1.85214 -0.00007 -0.00353 0.01484 0.01130 1.86344 D83 -2.61571 0.00058 0.01858 -0.01182 0.00674 -2.60897 D84 -0.54019 0.00042 0.01923 -0.01340 0.00581 -0.53438 D85 1.52019 0.00030 0.02033 -0.01596 0.00438 1.52457 D86 1.57507 0.00034 0.01696 -0.00945 0.00750 1.58257 D87 -2.63261 0.00019 0.01760 -0.01103 0.00658 -2.62603 D88 -0.57222 0.00007 0.01870 -0.01359 0.00515 -0.56708 D89 -0.54105 0.00005 0.01683 -0.01030 0.00656 -0.53450 D90 1.53446 -0.00010 0.01748 -0.01188 0.00563 1.54009 D91 -2.68834 -0.00022 0.01858 -0.01444 0.00420 -2.68414 D92 0.49474 0.00003 -0.00893 -0.00131 -0.01023 0.48451 D93 -1.53406 -0.00025 -0.00898 -0.00322 -0.01215 -1.54621 D94 2.67836 0.00006 -0.01064 -0.00058 -0.01125 2.66712 D95 2.48784 0.00008 -0.00913 0.00088 -0.00818 2.47966 D96 0.45904 -0.00019 -0.00918 -0.00104 -0.01010 0.44894 D97 -1.61172 0.00012 -0.01084 0.00161 -0.00920 -1.62092 D98 -1.67834 0.00013 -0.00832 -0.00225 -0.01055 -1.68889 D99 2.57604 -0.00015 -0.00837 -0.00416 -0.01247 2.56357 D100 0.50528 0.00017 -0.01003 -0.00152 -0.01156 0.49372 D101 3.13801 0.00003 0.00115 -0.00273 -0.00158 3.13643 D102 -0.00835 -0.00001 0.00081 -0.00218 -0.00136 -0.00971 D103 -0.00500 0.00002 0.00122 -0.00410 -0.00288 -0.00788 D104 3.13183 -0.00002 0.00089 -0.00355 -0.00266 3.12917 D105 -0.01466 -0.00003 -0.00058 -0.00029 -0.00088 -0.01553 D106 3.13185 0.00001 -0.00024 -0.00086 -0.00110 3.13075 D107 3.12755 0.00009 -0.00034 0.00325 0.00290 3.13046 D108 -0.00913 0.00013 0.00000 0.00268 0.00268 -0.00645 Item Value Threshold Converged? Maximum Force 0.002194 0.002500 YES RMS Force 0.000600 0.001667 YES Maximum Displacement 0.330067 0.010000 NO RMS Displacement 0.046552 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.870207 0.000000 3 P 2.778057 5.168414 0.000000 4 O 1.587736 1.684512 4.088566 0.000000 5 O 1.641419 3.638555 1.644799 2.563679 0.000000 6 O 3.989353 1.588061 6.470766 2.487659 4.881956 7 O 1.584376 4.069074 3.221466 2.476948 2.559434 8 O 3.159471 1.594217 5.562756 2.553508 4.300115 9 O 3.372967 5.377713 1.590547 4.704686 2.552694 10 O 4.079099 6.060081 1.590955 5.094286 2.555715 11 O 8.809394 6.875556 10.972164 7.255072 9.372623 12 O 7.608791 5.469168 9.439398 6.076218 7.830163 13 O 6.677958 4.492606 9.216272 5.154567 7.619251 14 O 1.493205 3.183595 3.210874 2.590299 2.561714 15 O 3.519727 1.471990 5.127496 2.624346 3.647298 16 O 3.062206 5.847183 1.487407 4.488337 2.552106 17 O 8.802880 6.089126 11.196426 7.319340 9.590043 18 O 11.758641 9.398266 14.433962 10.475845 12.944637 19 N 8.909788 6.602533 11.503743 7.427435 9.915110 20 N 10.117608 7.573888 12.702148 8.726423 11.147954 21 C 5.271485 2.637143 7.541316 3.746309 5.913953 22 C 8.051763 5.879392 10.551801 6.516977 8.946176 23 C 6.152585 3.874350 8.466403 4.567386 6.829625 24 C 8.524888 6.261693 10.802321 6.940818 9.167208 25 C 7.491140 5.097146 9.624812 5.910475 7.981691 26 C 9.163101 6.600754 11.697680 7.697782 10.105568 27 C 10.830042 8.471609 13.504889 9.490824 11.984662 28 C 9.604763 7.512451 12.283721 8.198751 10.743072 29 C 10.513673 8.377240 13.231218 9.168201 11.718118 30 H 2.125940 4.878886 2.724995 3.315025 2.598173 31 H 2.677787 2.161449 4.906903 2.614229 3.848024 32 H 4.527264 6.626855 2.146167 5.499130 3.072960 33 H 2.991075 4.913407 2.135375 4.345781 2.665161 34 H 8.577201 6.699170 10.566493 7.036967 8.978001 35 H 8.361521 6.128946 10.079846 6.853330 8.486942 36 H 10.475817 7.829179 12.991794 9.115983 11.451824 37 H 5.299550 2.736202 7.258065 3.836546 5.636225 38 H 5.881060 3.079639 8.191330 4.450907 6.605027 39 H 8.330067 6.445063 10.839530 6.838386 9.270646 40 H 5.799179 3.946097 8.014616 4.233683 6.400342 41 H 9.488575 7.090588 11.754568 7.903600 10.112330 42 H 7.827307 5.205266 9.933447 6.280282 8.297348 43 H 9.530370 7.679101 12.200255 8.149014 10.686376 44 H 11.163309 9.184831 13.911054 9.874596 12.436189 6 7 8 9 10 6 O 0.000000 7 O 4.781233 0.000000 8 O 2.492539 4.327049 0.000000 9 O 6.866054 4.213309 5.456828 0.000000 10 O 7.329506 4.520515 6.713953 2.452795 0.000000 11 O 5.418018 9.018830 7.867325 11.765918 11.431541 12 O 4.378818 8.177401 6.741250 10.107998 9.687455 13 O 2.912743 7.077053 5.052995 9.742651 10.018955 14 O 4.488685 2.650693 2.764233 3.088892 4.649805 15 O 2.621160 4.908769 2.648773 5.195674 5.693252 16 O 6.973256 2.753056 6.105311 2.656768 2.631007 17 O 4.835404 9.560274 6.449995 11.420081 11.887557 18 O 8.167685 12.272209 9.098076 14.540213 15.437551 19 N 5.088964 9.303001 6.890501 11.933978 12.333376 20 N 6.295422 10.738267 7.544306 12.867885 13.576342 21 C 1.452190 6.117022 3.610330 7.908723 8.202742 22 C 4.305026 8.371170 6.452246 11.125586 11.292666 23 C 2.411706 6.690739 4.834973 9.034982 9.093824 24 C 4.783075 8.934539 7.116205 11.420587 11.340303 25 C 3.786524 8.094369 6.116497 10.174273 10.083513 26 C 5.234716 9.771966 6.807203 11.965591 12.496181 27 C 7.156969 11.307761 8.306090 13.700150 14.472156 28 C 6.004148 9.840959 7.625195 12.736224 13.212778 29 C 6.952261 10.798398 8.290109 13.573700 14.222748 30 H 5.709831 0.988632 5.108431 3.833948 4.023380 31 H 3.320038 3.899488 0.984369 4.675020 6.162978 32 H 7.775656 4.666109 7.358234 3.283362 0.971672 33 H 6.410554 3.946778 4.750087 0.980291 3.314942 34 H 5.361117 8.830113 7.846558 11.394959 10.905308 35 H 5.131962 9.016177 7.391237 10.686517 10.236189 36 H 6.678325 11.218538 7.749054 13.051321 13.836819 37 H 2.090006 6.264705 3.985972 7.624432 7.728450 38 H 2.076902 6.826455 3.650379 8.379626 8.911989 39 H 4.859300 8.445304 7.013248 11.526642 11.604734 40 H 2.591519 6.150310 5.075495 8.758588 8.589439 41 H 5.650066 9.967715 7.879557 12.306180 12.266391 42 H 4.031034 8.601387 6.109773 10.326528 10.386998 43 H 6.140200 9.595640 7.856088 12.768854 13.135874 44 H 7.771078 11.339462 9.016556 14.275204 14.957838 11 12 13 14 15 11 O 0.000000 12 O 2.643474 0.000000 13 O 3.199165 3.550041 0.000000 14 O 9.710192 8.490032 7.238619 0.000000 15 O 7.297654 5.408235 5.302554 3.803630 0.000000 16 O 11.314695 10.076990 9.550948 3.569737 6.122350 17 O 4.335081 4.271672 3.026287 9.067605 6.412674 18 O 7.494019 8.540206 6.077764 11.722705 10.124835 19 N 3.591390 4.792084 2.350850 9.311033 7.332994 20 N 5.638873 6.332979 4.187862 10.219382 8.159668 21 C 4.547032 3.225137 2.404858 5.778822 3.026474 22 C 2.386785 3.628365 1.419577 8.653242 6.585299 23 C 3.080065 2.408720 1.424686 6.854037 4.389558 24 C 1.413782 2.473291 2.396012 9.244520 6.659740 25 C 2.424569 1.428932 2.367350 8.198638 5.278494 26 C 4.390623 4.974133 2.977633 9.415277 7.149511 27 C 6.307385 7.407511 4.910410 10.906061 9.217237 28 C 4.427659 6.028561 3.309724 9.965084 8.400761 29 C 5.689540 7.192903 4.458058 10.722650 9.266710 30 H 9.901994 8.993386 8.050352 2.997685 5.558934 31 H 8.722999 7.560377 5.957466 1.911326 3.032922 32 H 11.571315 9.922944 10.343178 5.276799 6.341729 33 H 11.514163 9.958344 9.284259 2.328566 4.900904 34 H 0.977407 1.982019 3.609810 9.552325 6.964518 35 H 3.135684 0.970681 4.293220 9.195465 5.891250 36 H 6.331142 6.719259 4.868152 10.484719 8.284033 37 H 4.873278 2.962022 3.343421 5.882157 2.583542 38 H 4.984924 3.810152 2.578716 6.144038 3.418487 39 H 2.336581 4.189624 2.070775 9.020684 7.265459 40 H 3.029858 2.449601 2.081342 6.707476 4.503224 41 H 2.079239 3.066864 3.239404 10.137922 7.393841 42 H 3.320322 2.091408 2.861957 8.377396 5.227748 43 H 4.247279 6.148796 3.430684 9.998760 8.654104 44 H 6.445804 8.135272 5.312397 11.356149 10.156830 16 17 18 19 20 16 O 0.000000 17 O 11.800955 0.000000 18 O 14.770798 4.568506 0.000000 19 N 11.831532 2.307309 4.060617 0.000000 20 N 13.155621 2.283406 2.286644 2.333684 0.000000 21 C 8.179492 3.713703 7.604108 4.379612 5.518560 22 C 10.866460 2.795833 5.524263 1.466298 3.690130 23 C 8.947242 3.399016 7.214807 3.473876 5.130436 24 C 11.246439 2.924959 6.421971 2.567370 4.401291 25 C 10.213266 2.939574 7.158865 3.458174 4.950859 26 C 12.170832 1.223345 3.590491 1.399652 1.378126 27 C 13.833116 3.618859 1.218639 2.845173 1.414459 28 C 12.475597 3.549249 3.575889 1.383650 2.674996 29 C 13.428153 4.069896 2.395320 2.408567 2.385314 30 H 1.898892 10.514659 13.248271 10.287304 11.718225 31 H 5.413300 7.433807 9.969190 7.830119 8.488049 32 H 2.690163 12.358852 15.923870 12.683180 14.055283 33 H 2.943599 10.928521 13.845091 11.411087 12.257711 34 H 10.974208 4.742394 8.290640 4.369979 6.319979 35 H 10.804361 4.395929 8.750479 5.220669 6.521420 36 H 13.533750 2.471085 2.480825 3.240384 1.014168 37 H 8.045791 4.293131 8.472668 5.238235 6.308116 38 H 8.870845 3.042841 6.849150 4.075988 4.778492 39 H 11.019253 3.841238 5.920515 2.052460 4.385031 40 H 8.403393 4.451233 8.106754 4.221137 6.097169 41 H 12.254111 2.693531 6.031295 2.644676 4.043805 42 H 10.631425 2.314681 6.819426 3.570910 4.541410 43 H 12.282041 4.384621 4.508293 2.081611 3.756466 44 H 14.015742 5.151432 2.704787 3.389228 3.376610 21 22 23 24 25 21 C 0.000000 22 C 3.586851 0.000000 23 C 1.513991 2.342667 0.000000 24 C 3.729188 1.547228 2.406875 0.000000 25 C 2.528654 2.433200 1.535530 1.550324 0.000000 26 C 4.340617 2.472180 3.811296 3.092451 3.582841 27 C 6.565141 4.308493 6.066242 5.248872 6.026771 28 C 5.526622 2.464939 4.609298 3.701495 4.753452 29 C 6.496597 3.728574 5.759379 4.873393 5.863996 30 H 7.019155 9.337457 7.617887 9.860321 8.989392 31 H 4.509851 7.367034 5.715813 8.036235 7.020999 32 H 8.650834 11.573870 9.413860 11.596670 10.396649 33 H 7.521713 10.689544 8.687453 11.091905 9.888548 34 H 4.444703 3.098561 3.084625 1.922058 2.306463 35 H 3.864542 4.222840 3.219007 2.887145 1.962044 36 H 5.834250 4.490317 5.646284 5.019182 5.373822 37 H 1.093464 4.370899 2.147286 4.162062 2.713502 38 H 1.093683 3.647560 2.147920 3.911910 2.843405 39 H 4.362997 1.094325 3.013583 2.144532 3.232639 40 H 2.148316 2.891768 1.099526 2.869542 2.158060 41 H 4.481649 2.205239 3.336220 1.096404 2.218032 42 H 2.615281 2.951960 2.181656 2.183624 1.090002 43 H 5.805001 2.577187 4.734565 3.853471 5.003649 44 H 7.431470 4.589142 6.664187 5.775546 6.838977 26 27 28 29 30 26 C 0.000000 27 C 2.518065 0.000000 28 C 2.418982 2.428958 0.000000 29 C 2.846668 1.453982 1.349298 0.000000 30 H 10.750150 12.291598 10.824425 11.781704 0.000000 31 H 7.777959 9.206351 8.514350 9.165746 4.561068 32 H 12.935277 14.922162 13.533327 14.591894 4.078242 33 H 11.421953 13.044914 12.164292 12.940477 3.707068 34 H 5.012851 7.108639 5.318234 6.577519 9.671113 35 H 5.218734 7.669364 6.499718 7.585409 9.812064 36 H 2.028564 2.071622 3.689116 3.305139 12.185270 37 H 5.104702 7.448426 6.461752 7.446309 7.089511 38 H 3.735311 5.894391 5.239549 6.034210 7.734958 39 H 3.337385 4.712542 2.464683 3.813515 9.398338 40 H 4.776940 6.929587 5.210205 6.450759 7.045638 41 H 2.874466 4.932582 3.753588 4.737635 10.897744 42 H 3.258916 5.775865 4.948033 5.880686 9.494691 43 H 3.359343 3.431408 1.084305 2.131676 10.563449 44 H 3.928223 2.186916 2.124903 1.081634 12.311260 31 32 33 34 35 31 H 0.000000 32 H 6.837858 0.000000 33 H 3.895318 4.112830 0.000000 34 H 8.670376 11.023250 11.216180 0.000000 35 H 8.219951 10.494415 10.563196 2.466518 0.000000 36 H 8.686754 14.368378 12.434355 6.928556 6.800751 37 H 4.789049 8.185774 7.348368 4.557200 3.471764 38 H 4.614406 9.435325 7.910508 5.010611 4.285315 39 H 7.872656 11.809204 11.103393 3.177775 4.851342 40 H 5.850566 8.810788 8.487287 2.873371 3.400110 41 H 8.828419 12.552825 11.965438 2.575751 3.154324 42 H 7.044968 10.784614 10.008731 3.247494 2.204382 43 H 8.698840 13.385439 12.223574 5.172625 6.714286 44 H 9.848038 15.302161 13.618198 7.372147 8.559409 36 37 38 39 40 36 H 0.000000 37 H 6.530331 0.000000 38 H 4.971487 1.794504 0.000000 39 H 5.282925 5.149069 4.569669 0.000000 40 H 6.678246 2.533146 3.051433 3.218650 0.000000 41 H 4.571231 4.856125 4.460350 2.819206 3.918993 42 H 4.775526 2.713539 2.547992 3.927429 3.039153 43 H 4.770117 6.744000 5.706443 2.104220 5.119190 44 H 4.218954 8.411699 7.007836 4.474715 7.272249 41 42 43 44 41 H 0.000000 42 H 2.405475 0.000000 43 H 4.087324 5.411498 0.000000 44 H 5.664304 6.921284 2.487822 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.886233 -0.690545 0.638195 2 15 0 -1.426887 -0.453151 -0.822402 3 15 0 -6.484743 0.115346 0.076157 4 8 0 -2.422397 -0.094227 0.488213 5 8 0 -4.874129 0.422202 -0.054705 6 8 0 -0.022396 -0.108597 -0.166185 7 8 0 -4.155056 -0.564977 2.194542 8 8 0 -1.440625 -2.047282 -0.831675 9 8 0 -6.776728 -0.933831 -1.083072 10 8 0 -7.182848 1.417301 -0.514351 11 8 0 3.952903 3.277168 1.278989 12 8 0 2.255681 3.589213 -0.723514 13 8 0 2.704214 0.382846 0.732788 14 8 0 -4.083914 -2.014389 -0.023637 15 8 0 -1.816054 0.281085 -2.037392 16 8 0 -6.796104 -0.249748 1.484041 17 8 0 4.581461 0.121859 -1.626501 18 8 0 7.586497 -3.072267 -0.346434 19 7 0 5.003658 -0.095464 0.631418 20 7 0 6.079713 -1.454633 -0.930903 21 6 0 0.972732 0.636550 -0.916740 22 6 0 3.997291 0.908099 0.992135 23 6 0 1.892588 1.340087 0.058488 24 6 0 4.096151 2.281177 0.285881 25 6 0 2.861286 2.296976 -0.651330 26 6 0 5.172974 -0.439599 -0.714661 27 6 0 6.820534 -2.197284 0.017965 28 6 0 5.666951 -0.790380 1.627221 29 6 0 6.543362 -1.787329 1.385143 30 1 0 -5.129611 -0.517816 2.353945 31 1 0 -2.352744 -2.404251 -0.733725 32 1 0 -7.496844 2.004239 0.193504 33 1 0 -6.175284 -1.703373 -0.999169 34 1 0 3.333002 3.933337 0.904170 35 1 0 2.657622 4.071119 -1.464076 36 1 0 6.226134 -1.701467 -1.903616 37 1 0 0.475196 1.372594 -1.554206 38 1 0 1.546124 -0.067063 -1.526899 39 1 0 4.126785 1.083471 2.064527 40 1 0 1.293834 1.912699 0.781376 41 1 0 5.041796 2.395187 -0.257127 42 1 0 3.130476 1.925247 -1.639995 43 1 0 5.429984 -0.467107 2.634723 44 1 0 7.050645 -2.301542 2.190241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3174207 0.0462212 0.0437164 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3630.0732595151 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17242182 A.U. after 12 cycles Convg = 0.2831D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002213784 RMS 0.000534870 Step number 32 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 1.91D-01 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00138 0.00265 0.00276 0.00437 0.00509 Eigenvalues --- 0.01064 0.01193 0.01472 0.02080 0.02400 Eigenvalues --- 0.02460 0.02589 0.02604 0.02650 0.02668 Eigenvalues --- 0.02789 0.02802 0.02830 0.03361 0.03563 Eigenvalues --- 0.04254 0.04550 0.04999 0.05013 0.05272 Eigenvalues --- 0.05368 0.05429 0.05450 0.05516 0.05657 Eigenvalues --- 0.05750 0.05787 0.06022 0.06038 0.06624 Eigenvalues --- 0.06865 0.07631 0.08100 0.08876 0.11168 Eigenvalues --- 0.11638 0.13325 0.13836 0.14357 0.14665 Eigenvalues --- 0.14828 0.15304 0.15417 0.15644 0.15680 Eigenvalues --- 0.15826 0.15955 0.15980 0.16001 0.16007 Eigenvalues --- 0.16151 0.16382 0.16719 0.16797 0.17482 Eigenvalues --- 0.17741 0.17947 0.19222 0.20576 0.20968 Eigenvalues --- 0.21549 0.21815 0.22097 0.22231 0.22423 Eigenvalues --- 0.22929 0.23111 0.23605 0.24354 0.24603 Eigenvalues --- 0.25026 0.25303 0.25544 0.26544 0.27988 Eigenvalues --- 0.28486 0.31521 0.33684 0.33894 0.34026 Eigenvalues --- 0.34311 0.34360 0.34794 0.36560 0.37673 Eigenvalues --- 0.38192 0.39673 0.41616 0.42589 0.45528 Eigenvalues --- 0.48494 0.48761 0.49069 0.51024 0.51225 Eigenvalues --- 0.51582 0.53575 0.54859 0.55396 0.58599 Eigenvalues --- 0.61052 0.61463 0.62398 0.65637 0.76851 Eigenvalues --- 0.77418 0.77645 0.78895 0.90052 0.92158 Eigenvalues --- 0.92837 0.94563 0.95417 0.96798 0.97497 Eigenvalues --- 0.98584 0.99664 0.99976 1.00309 1.00639 Eigenvalues --- 1.038611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.149 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.54709 -1.34715 0.31865 -0.51859 Cosine: 0.508 > 0.500 Length: 1.046 GDIIS step was calculated using 4 of the last 32 vectors. Maximum step size ( 0.572) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.09651057 RMS(Int)= 0.00342194 Iteration 2 RMS(Cart)= 0.00653959 RMS(Int)= 0.00022436 Iteration 3 RMS(Cart)= 0.00001650 RMS(Int)= 0.00022423 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022423 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00039 0.00068 -0.00354 -0.00033 -0.00387 2.99652 R2 3.10183 -0.00047 -0.00439 -0.00256 -0.00695 3.09488 R3 2.99404 -0.00097 -0.00041 -0.00205 -0.00246 2.99158 R4 2.82175 0.00131 0.00517 0.00432 0.00949 2.83124 R5 3.18327 0.00087 0.00041 -0.00068 -0.00027 3.18299 R6 3.00100 -0.00036 -0.00328 -0.00243 -0.00571 2.99529 R7 3.01263 -0.00044 0.00153 -0.00045 0.00108 3.01371 R8 2.78166 0.00110 -0.00122 0.00113 -0.00009 2.78157 R9 3.10822 0.00047 0.01489 0.00743 0.02231 3.13053 R10 3.00570 -0.00065 -0.00076 -0.00413 -0.00489 3.00080 R11 3.00647 -0.00122 -0.00158 -0.00234 -0.00392 3.00255 R12 2.81079 0.00127 -0.00164 0.00151 -0.00013 2.81066 R13 2.74424 0.00001 -0.00073 -0.00049 -0.00122 2.74302 R14 1.86824 0.00221 -0.00238 0.00300 0.00063 1.86887 R15 1.86019 0.00220 -0.00369 0.00177 -0.00192 1.85827 R16 1.85248 0.00039 0.00585 0.00539 0.01124 1.86372 R17 1.83619 0.00052 -0.00034 0.00073 0.00039 1.83658 R18 2.67166 0.00081 0.00025 0.00387 0.00413 2.67579 R19 1.84703 -0.00036 0.00022 -0.00090 -0.00068 1.84635 R20 2.70029 -0.00060 -0.00034 -0.00284 -0.00318 2.69711 R21 1.83432 -0.00075 -0.00083 -0.00262 -0.00345 1.83087 R22 2.68261 -0.00097 0.00731 -0.00154 0.00567 2.68828 R23 2.69227 0.00173 -0.00601 0.00630 0.00009 2.69236 R24 2.31179 -0.00030 -0.00125 -0.00116 -0.00241 2.30938 R25 2.30289 -0.00005 -0.00001 -0.00029 -0.00030 2.30260 R26 2.77090 0.00099 -0.00834 -0.00012 -0.00846 2.76244 R27 2.64496 0.00064 0.00377 0.00296 0.00674 2.65170 R28 2.61472 -0.00005 0.00092 0.00006 0.00099 2.61571 R29 2.60428 0.00065 -0.00039 0.00171 0.00131 2.60560 R30 2.67294 -0.00003 0.00000 -0.00047 -0.00048 2.67246 R31 1.91650 0.00006 -0.00026 -0.00006 -0.00032 1.91618 R32 2.86103 -0.00033 -0.00121 -0.00233 -0.00354 2.85749 R33 2.06635 0.00004 -0.00030 -0.00008 -0.00038 2.06597 R34 2.06676 -0.00012 0.00036 -0.00035 0.00001 2.06677 R35 2.92384 0.00011 0.00026 0.00102 0.00145 2.92528 R36 2.06797 -0.00001 0.00011 -0.00016 -0.00005 2.06793 R37 2.90173 0.00067 0.00087 0.00496 0.00572 2.90745 R38 2.07780 -0.00022 0.00141 -0.00046 0.00096 2.07876 R39 2.92969 -0.00086 -0.00336 -0.00418 -0.00732 2.92237 R40 2.07190 0.00024 0.00032 0.00049 0.00081 2.07272 R41 2.05980 0.00022 0.00038 0.00165 0.00203 2.06183 R42 2.74763 0.00055 -0.00033 0.00194 0.00160 2.74923 R43 2.54980 0.00004 -0.00014 -0.00019 -0.00032 2.54948 R44 2.04904 0.00011 -0.00034 0.00004 -0.00030 2.04874 R45 2.04399 -0.00001 -0.00027 -0.00029 -0.00055 2.04344 A1 1.83423 -0.00047 0.00990 0.00017 0.01005 1.84429 A2 1.79205 -0.00056 0.00192 0.00086 0.00274 1.79480 A3 1.99672 0.00040 0.00251 -0.00648 -0.00396 1.99276 A4 1.83260 0.00124 0.00529 -0.00119 0.00405 1.83665 A5 1.91160 -0.00068 -0.01855 0.00806 -0.01049 1.90112 A6 2.07509 0.00009 0.00148 -0.00135 0.00011 2.07520 A7 1.72636 -0.00106 0.00608 -0.00516 0.00092 1.72728 A8 1.78492 0.00083 -0.00091 -0.00018 -0.00108 1.78385 A9 1.96024 0.00035 -0.00468 0.00493 0.00026 1.96049 A10 1.79977 0.00089 -0.00415 0.00685 0.00270 1.80247 A11 2.05632 -0.00054 0.00062 -0.00344 -0.00281 2.05351 A12 2.08484 -0.00041 0.00338 -0.00306 0.00033 2.08516 A13 1.81815 -0.00076 -0.01730 0.00616 -0.01113 1.80702 A14 1.82087 0.00002 0.00527 -0.00289 0.00242 1.82329 A15 1.90295 0.00099 -0.00143 -0.00510 -0.00653 1.89642 A16 1.76068 0.00048 0.00862 0.00462 0.01322 1.77389 A17 2.08233 -0.00008 0.00437 0.00669 0.01100 2.09333 A18 2.04917 -0.00072 -0.00085 -0.00871 -0.00968 2.03949 A19 2.13925 0.00193 -0.00237 0.00710 0.00473 2.14399 A20 2.01450 0.00040 -0.03932 0.00267 -0.03666 1.97784 A21 2.09880 0.00013 0.00243 0.00237 0.00479 2.10359 A22 1.90649 -0.00041 -0.00202 -0.00845 -0.01047 1.89601 A23 1.94983 -0.00089 0.00278 -0.00679 -0.00401 1.94582 A24 1.92070 0.00058 -0.01343 -0.00608 -0.01951 1.90119 A25 1.94521 -0.00026 0.00112 -0.00285 -0.00173 1.94349 A26 1.84194 -0.00015 -0.00140 0.00277 0.00137 1.84330 A27 1.88811 0.00029 0.00086 0.00538 0.00624 1.89435 A28 1.93562 -0.00010 -0.00672 -0.00270 -0.01150 1.92412 A29 2.08047 0.00082 -0.00094 -0.00051 -0.00160 2.07887 A30 2.08944 -0.00066 -0.00068 -0.00012 -0.00095 2.08849 A31 2.10676 -0.00015 -0.00017 -0.00015 -0.00044 2.10632 A32 2.24727 0.00003 0.00058 0.00034 0.00090 2.24818 A33 2.00948 -0.00010 0.00006 -0.00100 -0.00094 2.00854 A34 2.02641 0.00006 -0.00063 0.00063 0.00000 2.02641 A35 1.89849 -0.00039 0.00311 -0.00188 0.00122 1.89971 A36 1.91230 -0.00008 -0.00039 -0.00048 -0.00090 1.91140 A37 1.89388 0.00018 -0.00292 0.00016 -0.00276 1.89113 A38 1.91684 0.00040 0.00128 0.00548 0.00675 1.92358 A39 1.91748 0.00011 -0.00128 0.00017 -0.00110 1.91638 A40 1.92449 -0.00022 0.00021 -0.00350 -0.00330 1.92119 A41 1.90391 0.00027 -0.00663 0.00181 -0.00453 1.89939 A42 1.87881 0.00024 -0.00096 0.00307 0.00122 1.88003 A43 1.92422 -0.00014 0.00177 -0.00050 0.00151 1.92574 A44 2.03895 -0.00027 -0.00132 -0.00405 -0.00499 2.03396 A45 1.84371 -0.00017 0.00745 0.00072 0.00802 1.85173 A46 1.87291 0.00005 0.00021 -0.00113 -0.00084 1.87207 A47 1.91641 0.00013 -0.00267 -0.00027 -0.00255 1.91386 A48 1.85261 -0.00041 -0.00557 -0.00378 -0.01040 1.84221 A49 1.92726 -0.00015 0.00894 -0.00419 0.00498 1.93225 A50 1.95531 0.00066 0.00261 0.00911 0.01235 1.96765 A51 1.91202 -0.00011 0.00115 0.00051 0.00144 1.91346 A52 1.89961 -0.00012 -0.00442 -0.00163 -0.00605 1.89356 A53 1.87347 -0.00021 0.00229 0.00077 0.00308 1.87655 A54 1.91427 0.00005 0.00072 0.00834 0.00916 1.92343 A55 1.94124 -0.00003 0.00050 -0.00492 -0.00453 1.93671 A56 1.80708 0.00036 -0.00145 0.00085 -0.00116 1.80592 A57 1.95353 -0.00012 -0.00272 -0.00184 -0.00427 1.94926 A58 1.96767 -0.00003 0.00065 -0.00243 -0.00159 1.96608 A59 1.89604 0.00032 0.00171 0.00658 0.00875 1.90479 A60 1.95771 -0.00024 -0.00185 0.00103 -0.00060 1.95711 A61 1.94685 0.00007 0.00353 0.00171 0.00507 1.95193 A62 1.78922 0.00007 -0.00349 0.00300 -0.00144 1.78778 A63 1.94181 -0.00020 -0.00067 -0.00730 -0.00791 1.93391 A64 1.92638 -0.00003 0.00020 -0.00496 -0.00449 1.92189 A65 2.14778 0.00021 0.00007 0.00004 0.00011 2.14790 A66 2.14030 -0.00016 0.00117 0.00063 0.00179 2.14209 A67 1.99499 -0.00005 -0.00126 -0.00072 -0.00197 1.99302 A68 2.10085 0.00013 -0.00015 0.00055 0.00041 2.10126 A69 2.21859 -0.00006 -0.00037 -0.00065 -0.00101 2.21758 A70 1.96374 -0.00008 0.00052 0.00011 0.00060 1.96434 A71 2.15716 0.00023 -0.00032 0.00051 0.00020 2.15735 A72 1.99788 -0.00003 0.00008 0.00028 0.00035 1.99822 A73 2.12814 -0.00020 0.00024 -0.00081 -0.00059 2.12755 A74 2.09537 0.00002 0.00018 -0.00009 0.00009 2.09546 A75 2.06741 -0.00008 0.00023 -0.00098 -0.00074 2.06667 A76 2.12040 0.00006 -0.00041 0.00105 0.00065 2.12104 D1 -1.60953 -0.00034 0.00228 -0.03967 -0.03735 -1.64688 D2 2.76079 -0.00133 -0.00744 -0.03875 -0.04622 2.71457 D3 0.48778 -0.00127 -0.01253 -0.03328 -0.04582 0.44196 D4 -3.05313 -0.00127 -0.06143 -0.04939 -0.11085 3.11921 D5 -1.16968 -0.00160 -0.05371 -0.04882 -0.10253 -1.27221 D6 1.07726 -0.00108 -0.06007 -0.04622 -0.10626 0.97100 D7 2.70269 -0.00003 0.04946 0.02757 0.07704 2.77974 D8 0.78860 0.00027 0.03625 0.02746 0.06370 0.85229 D9 -1.35635 0.00008 0.05551 0.01866 0.07418 -1.28217 D10 -2.76574 -0.00099 0.00766 -0.02068 -0.01302 -2.77876 D11 -0.92235 -0.00016 0.00474 -0.01494 -0.01019 -0.93254 D12 1.33408 0.00013 0.00544 -0.01583 -0.01039 1.32370 D13 -2.38354 0.00109 0.03550 0.05344 0.08893 -2.29462 D14 2.06851 0.00032 0.03564 0.05355 0.08919 2.15770 D15 -0.26907 0.00050 0.03434 0.05414 0.08849 -0.18059 D16 0.80932 0.00086 -0.02166 0.03077 0.00911 0.81843 D17 2.59525 0.00021 -0.01658 0.02710 0.01052 2.60578 D18 -1.36678 -0.00003 -0.01693 0.02639 0.00946 -1.35732 D19 -1.41701 0.00095 0.05953 0.04430 0.10376 -1.31325 D20 3.02674 0.00067 0.05419 0.03819 0.09239 3.11913 D21 0.82403 0.00096 0.05281 0.05333 0.10619 0.93022 D22 0.94777 -0.00064 -0.14255 -0.05963 -0.20217 0.74561 D23 2.83213 -0.00068 -0.13891 -0.05946 -0.19852 2.63361 D24 -1.17862 -0.00127 -0.12933 -0.06228 -0.19148 -1.37010 D25 -1.76180 -0.00053 0.01590 0.02406 0.03995 -1.72184 D26 2.63917 0.00012 0.03008 0.01675 0.04679 2.68596 D27 0.34599 0.00032 0.01753 0.01007 0.02765 0.37364 D28 2.70803 0.00009 -0.02561 -0.00874 -0.03435 2.67368 D29 0.61245 -0.00011 -0.02880 -0.01399 -0.04278 0.56967 D30 -1.48964 0.00010 -0.02704 -0.00953 -0.03657 -1.52622 D31 -2.35644 -0.00015 -0.02471 0.02138 -0.00304 -2.35948 D32 -0.40433 0.00019 -0.02488 0.02677 0.00164 -0.40269 D33 1.78433 0.00015 -0.02316 0.02621 0.00302 1.78735 D34 -2.72584 0.00037 0.04754 0.02953 0.07670 -2.64914 D35 1.59207 0.00022 0.05174 0.02153 0.07365 1.66571 D36 -0.57923 0.00039 0.05018 0.02599 0.07616 -0.50307 D37 -2.34583 0.00004 -0.04055 -0.01960 -0.06002 -2.40586 D38 -0.11753 0.00004 -0.04737 -0.02137 -0.06844 -0.18597 D39 1.92022 0.00016 -0.04671 -0.02123 -0.06792 1.85230 D40 2.53508 0.00029 0.05184 0.02164 0.07327 2.60835 D41 0.41826 -0.00032 0.05356 0.01311 0.06607 0.48433 D42 -1.63792 0.00013 0.05726 0.01941 0.07661 -1.56131 D43 1.17765 0.00018 0.00426 0.00562 0.00960 1.18726 D44 -0.95699 -0.00017 0.01200 0.00299 0.01524 -0.94175 D45 -3.03730 0.00006 0.00707 0.00633 0.01345 -3.02385 D46 -1.84245 0.00018 0.02213 0.01293 0.03476 -1.80768 D47 2.30610 -0.00017 0.02986 0.01030 0.04040 2.34650 D48 0.22578 0.00007 0.02494 0.01365 0.03861 0.26439 D49 0.08804 0.00017 0.00604 0.01060 0.01664 0.10468 D50 -3.06929 0.00015 0.00473 0.00774 0.01247 -3.05682 D51 3.10691 0.00013 -0.01204 0.00322 -0.00883 3.09808 D52 -0.05043 0.00011 -0.01335 0.00035 -0.01299 -0.06342 D53 3.06565 0.00001 -0.00809 -0.00595 -0.01404 3.05162 D54 -0.08004 -0.00004 -0.01106 -0.00995 -0.02102 -0.10106 D55 0.04742 -0.00006 0.01010 0.00150 0.01161 0.05903 D56 -3.09827 -0.00011 0.00712 -0.00250 0.00462 -3.09365 D57 -3.12879 -0.00009 0.00595 -0.00333 0.00262 -3.12617 D58 0.02847 -0.00007 0.00726 -0.00047 0.00679 0.03526 D59 0.00496 -0.00019 0.00801 -0.00962 -0.00161 0.00335 D60 -3.12097 -0.00017 0.00932 -0.00676 0.00256 -3.11841 D61 3.13933 0.00002 0.00047 0.00186 0.00232 -3.14153 D62 0.00024 -0.00001 0.00260 -0.00104 0.00155 0.00180 D63 0.00565 0.00013 -0.00161 0.00821 0.00660 0.01224 D64 -3.13344 0.00009 0.00052 0.00531 0.00583 -3.12761 D65 1.21771 0.00001 0.01875 -0.01810 0.00101 1.21871 D66 -3.01155 -0.00002 0.01172 -0.01734 -0.00597 -3.01751 D67 -0.90165 0.00019 0.00864 -0.01307 -0.00446 -0.90611 D68 -2.97272 -0.00008 0.02092 -0.01656 0.00473 -2.96798 D69 -0.91878 -0.00011 0.01389 -0.01580 -0.00224 -0.92102 D70 1.19112 0.00010 0.01081 -0.01153 -0.00074 1.19038 D71 -0.85303 -0.00004 0.02118 -0.01727 0.00427 -0.84876 D72 1.20090 -0.00006 0.01415 -0.01651 -0.00270 1.19820 D73 -2.97238 0.00014 0.01107 -0.01224 -0.00120 -2.97358 D74 1.79963 0.00018 0.02225 0.02927 0.05143 1.85106 D75 -0.22463 0.00004 0.02114 0.01914 0.04032 -0.18431 D76 -2.34876 -0.00008 0.02272 0.02250 0.04520 -2.30357 D77 -2.33592 0.00054 0.01169 0.03128 0.04292 -2.29301 D78 1.92301 0.00041 0.01058 0.02115 0.03181 1.95481 D79 -0.20113 0.00029 0.01216 0.02452 0.03668 -0.16444 D80 -0.27135 0.00019 0.02056 0.02883 0.04945 -0.22190 D81 -2.29561 0.00005 0.01945 0.01870 0.03834 -2.25726 D82 1.86344 -0.00007 0.02103 0.02207 0.04322 1.90666 D83 -2.60897 0.00047 -0.03495 -0.00674 -0.04160 -2.65057 D84 -0.53438 0.00037 -0.03805 -0.00114 -0.03916 -0.57354 D85 1.52457 0.00029 -0.04011 -0.00860 -0.04875 1.47583 D86 1.58257 0.00020 -0.02966 -0.00917 -0.03882 1.54375 D87 -2.62603 0.00011 -0.03276 -0.00358 -0.03638 -2.66241 D88 -0.56708 0.00002 -0.03482 -0.01104 -0.04597 -0.61304 D89 -0.53450 0.00000 -0.02980 -0.01458 -0.04447 -0.57896 D90 1.54009 -0.00009 -0.03290 -0.00899 -0.04203 1.49806 D91 -2.68414 -0.00018 -0.03496 -0.01645 -0.05162 -2.73576 D92 0.48451 0.00023 0.00649 -0.00526 0.00121 0.48572 D93 -1.54621 -0.00008 0.00731 -0.01512 -0.00795 -1.55416 D94 2.66712 0.00012 0.00991 -0.00602 0.00399 2.67111 D95 2.47966 0.00020 0.00870 -0.00041 0.00808 2.48774 D96 0.44894 -0.00012 0.00952 -0.01027 -0.00107 0.44787 D97 -1.62092 0.00009 0.01212 -0.00117 0.01087 -1.61005 D98 -1.68889 0.00027 0.00484 -0.00339 0.00135 -1.68754 D99 2.56357 -0.00005 0.00566 -0.01324 -0.00780 2.55577 D100 0.49372 0.00016 0.00826 -0.00415 0.00413 0.49785 D101 3.13643 0.00002 -0.00448 -0.00040 -0.00489 3.13154 D102 -0.00971 -0.00003 -0.00288 -0.00333 -0.00621 -0.01593 D103 -0.00788 0.00006 -0.00678 0.00274 -0.00406 -0.01194 D104 3.12917 0.00001 -0.00518 -0.00019 -0.00538 3.12379 D105 -0.01553 -0.00003 0.00086 -0.00316 -0.00230 -0.01783 D106 3.13075 0.00002 -0.00079 -0.00013 -0.00093 3.12982 D107 3.13046 0.00002 0.00406 0.00113 0.00519 3.13564 D108 -0.00645 0.00007 0.00241 0.00415 0.00655 0.00011 Item Value Threshold Converged? Maximum Force 0.002214 0.002500 YES RMS Force 0.000535 0.001667 YES Maximum Displacement 0.583776 0.010000 NO RMS Displacement 0.095998 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.872005 0.000000 3 P 2.752229 5.150669 0.000000 4 O 1.585688 1.684368 4.086291 0.000000 5 O 1.637742 3.671624 1.656607 2.568937 0.000000 6 O 3.989723 1.585039 6.461969 2.486278 4.895273 7 O 1.583076 4.060615 3.259097 2.477046 2.559430 8 O 3.167520 1.594788 5.520887 2.552725 4.343088 9 O 3.259876 5.216110 1.587958 4.580558 2.548969 10 O 4.068852 6.075277 1.588880 5.126320 2.565929 11 O 8.689106 6.856908 10.847417 7.153702 9.217187 12 O 7.501535 5.454310 9.330253 5.986217 7.696367 13 O 6.662489 4.489719 9.191653 5.132147 7.591144 14 O 1.498228 3.172266 3.100736 2.589415 2.553151 15 O 3.517561 1.471942 5.113323 2.624408 3.691980 16 O 3.073613 5.866146 1.487339 4.527460 2.555961 17 O 8.958698 6.271425 11.329141 7.445876 9.732524 18 O 11.901567 9.526453 14.552229 10.568948 13.075751 19 N 8.932540 6.659330 11.507014 7.433116 9.917559 20 N 10.265077 7.724188 12.824623 8.832678 11.281872 21 C 5.242875 2.637543 7.499470 3.710569 5.884814 22 C 8.001010 5.878741 10.490194 6.462275 8.874126 23 C 6.095275 3.864623 8.408212 4.510330 6.762429 24 C 8.445892 6.258052 10.714245 6.865878 9.062124 25 C 7.427024 5.101881 9.554415 5.849280 7.899305 26 C 9.276587 6.734360 11.787294 7.781767 10.202743 27 C 10.938423 8.578809 13.588403 9.558840 12.078715 28 C 9.583246 7.522922 12.243390 8.161545 10.702545 29 C 10.535732 8.415322 13.230722 9.164287 11.723349 30 H 2.117696 4.875471 2.789522 3.323692 2.617546 31 H 2.688563 2.158522 4.852245 2.613435 3.893412 32 H 4.528556 6.668006 2.143277 5.555498 3.063160 33 H 2.772521 4.561308 2.123773 4.058541 2.554679 34 H 8.442413 6.678431 10.428950 6.927518 8.805558 35 H 8.222522 6.078770 9.929344 6.733122 8.316947 36 H 10.677062 8.023481 13.168963 9.266658 11.643622 37 H 5.235016 2.725929 7.184185 3.771762 5.571618 38 H 5.892037 3.095278 8.171192 4.444598 6.612169 39 H 8.209807 6.391745 10.710984 6.722235 9.124004 40 H 5.708136 3.927285 7.941253 4.153841 6.301596 41 H 9.425578 7.099772 11.678632 7.840567 10.023409 42 H 7.805155 5.236706 9.901641 6.252045 8.265674 43 H 9.438517 7.635348 12.093941 8.052827 10.574467 44 H 11.153700 9.193149 13.878977 9.842167 12.410366 6 7 8 9 10 6 O 0.000000 7 O 4.770682 0.000000 8 O 2.493291 4.296962 0.000000 9 O 6.711360 4.172311 5.268255 0.000000 10 O 7.362751 4.585514 6.694362 2.462515 0.000000 11 O 5.420503 8.861623 7.886864 11.546635 11.357057 12 O 4.384055 8.057179 6.763344 9.902698 9.624087 13 O 2.910126 7.040413 5.081326 9.583324 10.036652 14 O 4.495030 2.653928 2.776092 2.858407 4.537925 15 O 2.616281 4.913807 2.649484 5.042780 5.709499 16 O 7.007849 2.831313 6.093798 2.662944 2.621403 17 O 4.973345 9.664414 6.717285 11.446615 12.038148 18 O 8.236290 12.345108 9.319812 14.554893 15.569526 19 N 5.125439 9.272989 7.012074 11.824604 12.368369 20 N 6.391324 10.823125 7.788784 12.884537 13.714536 21 C 1.451545 6.074724 3.653802 7.737950 8.196639 22 C 4.303084 8.279794 6.498727 10.948874 11.272892 23 C 2.410696 6.614283 4.857237 8.854540 9.082476 24 C 4.784109 8.819042 7.162736 11.228632 11.294841 25 C 3.795179 8.005810 6.167537 9.996396 10.054659 26 C 5.328647 9.830447 7.024080 11.945790 12.606873 27 C 7.214866 11.350061 8.499328 13.675970 14.574420 28 C 5.996675 9.760392 7.691705 12.581989 13.207968 29 C 6.960162 10.755863 8.393603 13.460850 14.251313 30 H 5.706532 0.988963 5.065353 3.833193 4.118145 31 H 3.319946 3.869540 0.983354 4.479395 6.121846 32 H 7.841893 4.749800 7.360728 3.299720 0.971877 33 H 6.069131 3.847382 4.409705 0.986239 3.285546 34 H 5.367686 8.664706 7.860528 11.168944 10.819124 35 H 5.105758 8.872057 7.385986 10.439949 10.124607 36 H 6.803635 11.354848 8.049236 13.128354 14.023506 37 H 2.088648 6.194131 4.018452 7.433734 7.690921 38 H 2.074344 6.819721 3.734046 8.226684 8.913290 39 H 4.815373 8.279675 7.000431 11.288196 11.523705 40 H 2.594244 6.039432 5.067574 8.570343 8.577118 41 H 5.654967 9.864255 7.947648 12.129162 12.228512 42 H 4.047788 8.551852 6.195336 10.185645 10.390259 43 H 6.092761 9.444239 7.852818 12.548771 13.073498 44 H 7.754244 11.262005 9.081492 14.130237 14.957638 11 12 13 14 15 11 O 0.000000 12 O 2.651035 0.000000 13 O 3.235154 3.559596 0.000000 14 O 9.647950 8.417669 7.262342 0.000000 15 O 7.287087 5.397885 5.290273 3.762087 0.000000 16 O 11.217321 9.998515 9.573922 3.511295 6.139593 17 O 4.306351 4.282714 3.038430 9.295195 6.580623 18 O 7.472467 8.550464 6.058205 11.966303 10.243569 19 N 3.573684 4.793093 2.345811 9.408309 7.383333 20 N 5.614410 6.343882 4.178447 10.456325 8.297103 21 C 4.557448 3.220883 2.401189 5.775083 3.014872 22 C 2.391824 3.626401 1.422578 8.663490 6.583564 23 C 3.091629 2.417416 1.424734 6.832151 4.381008 24 C 1.415965 2.468147 2.400077 9.223726 6.658280 25 C 2.430847 1.427247 2.360591 8.178232 5.284210 26 C 4.366544 4.981776 2.976423 9.607033 7.269703 27 C 6.288090 7.415863 4.891092 11.107873 9.315348 28 C 4.422164 6.029383 3.287935 10.022233 8.411086 29 C 5.679962 7.196890 4.432754 10.831274 9.302192 30 H 9.755658 8.892107 8.020636 2.963057 5.577654 31 H 8.719629 7.558743 5.982904 1.926352 3.026629 32 H 11.517388 9.880768 10.394837 5.182246 6.381471 33 H 11.113052 9.553902 8.948834 2.016271 4.539272 34 H 0.977046 1.996963 3.648479 9.469704 6.953738 35 H 3.191831 0.968857 4.293968 9.086908 5.835117 36 H 6.303484 6.733700 4.861798 10.779489 8.464672 37 H 4.880175 2.958953 3.343199 5.836044 2.568614 38 H 5.011116 3.798308 2.571460 6.186304 3.400385 39 H 2.333982 4.170463 2.074429 8.966524 7.217459 40 H 3.010927 2.469674 2.085281 6.649340 4.503082 41 H 2.078315 3.060574 3.227512 10.137521 7.404035 42 H 3.324765 2.094269 2.825925 8.397511 5.258944 43 H 4.252872 6.145955 3.409095 9.981657 8.617301 44 H 6.442162 8.138561 5.282596 11.433666 10.166376 16 17 18 19 20 16 O 0.000000 17 O 11.967974 0.000000 18 O 14.924828 4.569081 0.000000 19 N 11.871067 2.309481 4.061409 0.000000 20 N 13.313735 2.284044 2.286551 2.335786 0.000000 21 C 8.178766 3.860062 7.690314 4.434914 5.626084 22 C 10.841904 2.795199 5.519613 1.461821 3.686934 23 C 8.928017 3.464020 7.233709 3.484631 5.164905 24 C 11.190475 2.898098 6.418833 2.560317 4.390951 25 C 10.176418 2.963546 7.175711 3.465034 4.970312 26 C 12.296642 1.222072 3.591332 1.403221 1.378822 27 C 13.952630 3.619103 1.218482 2.846087 1.414204 28 C 12.470096 3.551028 3.575954 1.384174 2.676550 29 C 13.462670 4.070938 2.395361 2.409007 2.386291 30 H 1.996336 10.627605 13.319546 10.259668 11.805933 31 H 5.386494 7.700371 10.212328 7.949200 8.743723 32 H 2.679538 12.523118 16.069311 12.738794 14.207290 33 H 3.012586 10.781747 13.726963 11.139685 12.122100 34 H 10.861871 4.728833 8.279427 4.359957 6.308201 35 H 10.688140 4.392309 8.776048 5.241005 6.538172 36 H 13.745142 2.471891 2.480858 3.242558 1.014000 37 H 8.007755 4.448961 8.574415 5.296614 6.428184 38 H 8.896731 3.224359 6.975665 4.167023 4.925958 39 H 10.924987 3.841051 5.926461 2.054617 4.389484 40 H 8.362298 4.496735 8.093593 4.195588 6.104466 41 H 12.209001 2.616687 6.019377 2.629156 4.011028 42 H 10.632118 2.335177 6.838309 3.574944 4.560920 43 H 12.208064 4.386913 4.507835 2.082171 3.757941 44 H 14.017176 5.152116 2.703745 3.389647 3.376801 21 22 23 24 25 21 C 0.000000 22 C 3.600872 0.000000 23 C 1.512117 2.335854 0.000000 24 C 3.740999 1.547993 2.404815 0.000000 25 C 2.540105 2.429649 1.538558 1.546452 0.000000 26 C 4.446366 2.470186 3.849956 3.076759 3.599912 27 C 6.642523 4.303905 6.081720 5.246277 6.041444 28 C 5.549345 2.460802 4.597172 3.708657 4.757108 29 C 6.534489 3.723761 5.753544 4.879067 5.871787 30 H 6.988289 9.252241 7.555121 9.755706 8.915939 31 H 4.540373 7.403852 5.724840 8.066208 7.054868 32 H 8.671977 11.579320 9.431670 11.572224 10.389935 33 H 7.158740 10.340859 8.317359 10.715543 9.516606 34 H 4.454568 3.104213 3.102938 1.924653 2.318713 35 H 3.828184 4.242308 3.213362 2.918581 1.963418 36 H 5.965040 4.487589 5.692626 5.005495 5.397654 37 H 1.093262 4.385817 2.150370 4.177410 2.734500 38 H 1.093688 3.685809 2.145481 3.940016 2.854167 39 H 4.341545 1.094300 2.978721 2.144548 3.214367 40 H 2.148107 2.851605 1.100032 2.840813 2.156593 41 H 4.498848 2.203192 3.332698 1.096834 2.213790 42 H 2.638427 2.940397 2.179468 2.177740 1.091074 43 H 5.795352 2.575178 4.705015 3.867899 5.001350 44 H 7.451614 4.584698 6.647938 5.786329 6.844680 26 27 28 29 30 26 C 0.000000 27 C 2.519004 0.000000 28 C 2.422238 2.429618 0.000000 29 C 2.849004 1.454829 1.349128 0.000000 30 H 10.813269 12.332479 10.741439 11.734590 0.000000 31 H 7.997043 9.413840 8.580883 9.276438 4.510327 32 H 13.062185 15.040135 13.550722 14.640398 4.190297 33 H 11.238307 12.879663 11.860547 12.687357 3.683474 34 H 5.001251 7.098854 5.315072 6.572540 9.519311 35 H 5.229554 7.694608 6.530544 7.617369 9.686060 36 H 2.028467 2.071261 3.690490 3.305904 12.327028 37 H 5.217552 7.538308 6.490108 7.493163 7.034779 38 H 3.878585 6.012532 5.301990 6.113662 7.734742 39 H 3.340764 4.718681 2.472729 3.821263 9.236621 40 H 4.788698 6.911897 5.156081 6.404719 6.953289 41 H 2.828850 4.922283 3.769343 4.749404 10.804746 42 H 3.272678 5.791415 4.950836 5.888930 9.460559 43 H 3.362862 3.431775 1.084146 2.131046 10.407980 44 H 3.930234 2.186972 2.124883 1.081342 12.225614 31 32 33 34 35 31 H 0.000000 32 H 6.814888 0.000000 33 H 3.570015 4.102845 0.000000 34 H 8.657632 10.956193 10.803549 0.000000 35 H 8.189854 10.403993 10.115587 2.530335 0.000000 36 H 9.003142 14.565328 12.359877 6.915568 6.812551 37 H 4.801938 8.171624 6.957087 4.562402 3.429812 38 H 4.689289 9.462538 7.574326 5.030611 4.238091 39 H 7.846458 11.753855 10.701297 3.167190 4.867419 40 H 5.825326 8.828988 8.109260 2.870999 3.411181 41 H 8.882193 12.532982 11.603073 2.576684 3.190686 42 H 7.118039 10.807559 9.671730 3.261010 2.196324 43 H 8.690276 13.347805 11.857046 5.174432 6.749067 44 H 9.920266 15.322957 13.341769 7.370487 8.596209 36 37 38 39 40 36 H 0.000000 37 H 6.678521 0.000000 38 H 5.140507 1.792279 0.000000 39 H 5.286558 5.124083 4.582612 0.000000 40 H 6.702864 2.538076 3.050754 3.134524 0.000000 41 H 4.527806 4.882411 4.493388 2.832337 3.893819 42 H 4.800462 2.762849 2.561668 3.909350 3.042932 43 H 4.771423 6.737578 5.737330 2.115291 5.041490 44 H 4.218765 8.440928 7.070631 4.484141 7.212462 41 42 43 44 41 H 0.000000 42 H 2.397189 0.000000 43 H 4.119385 5.408665 0.000000 44 H 5.687975 6.927938 2.487463 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.897868 -0.653221 0.649610 2 15 0 -1.456622 -0.525655 -0.857858 3 15 0 -6.476312 0.130866 0.091399 4 8 0 -2.415155 -0.121623 0.466932 5 8 0 -4.865492 0.512272 0.027092 6 8 0 -0.031999 -0.217277 -0.235203 7 8 0 -4.108672 -0.575683 2.216671 8 8 0 -1.523103 -2.119031 -0.848748 9 8 0 -6.652146 -0.936644 -1.070975 10 8 0 -7.209351 1.398908 -0.524444 11 8 0 3.843798 3.232793 1.332303 12 8 0 2.170872 3.544482 -0.700468 13 8 0 2.697750 0.288285 0.637557 14 8 0 -4.177788 -1.945127 -0.055593 15 8 0 -1.844464 0.208392 -2.073328 16 8 0 -6.823825 -0.232005 1.491305 17 8 0 4.721067 0.231341 -1.628498 18 8 0 7.745623 -2.926600 -0.303365 19 7 0 5.015735 -0.071929 0.641943 20 7 0 6.225380 -1.330121 -0.910348 21 6 0 0.934551 0.582178 -0.965709 22 6 0 3.949947 0.869230 0.981408 23 6 0 1.855494 1.259790 0.023838 24 6 0 4.020984 2.264417 0.314555 25 6 0 2.806963 2.268095 -0.643387 26 6 0 5.273862 -0.352887 -0.708413 27 6 0 6.928585 -2.094372 0.049545 28 6 0 5.632405 -0.799395 1.645162 29 6 0 6.551691 -1.759459 1.414210 30 1 0 -5.079515 -0.561619 2.404591 31 1 0 -2.445854 -2.440417 -0.738180 32 1 0 -7.547016 1.985752 0.172793 33 1 0 -5.893675 -1.566471 -1.044379 34 1 0 3.213976 3.884907 0.968036 35 1 0 2.522372 4.030060 -1.461616 36 1 0 6.437751 -1.529095 -1.881689 37 1 0 0.410276 1.329769 -1.566928 38 1 0 1.512105 -0.083042 -1.613835 39 1 0 4.013807 1.022672 2.063013 40 1 0 1.258895 1.790864 0.780212 41 1 0 4.972776 2.415251 -0.209263 42 1 0 3.108478 1.920301 -1.632614 43 1 0 5.325537 -0.529737 2.649397 44 1 0 7.020523 -2.300125 2.224874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3242892 0.0458978 0.0436228 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3631.7182701548 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17289543 A.U. after 12 cycles Convg = 0.9538D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004765658 RMS 0.000665361 Step number 33 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.99D-01 RLast= 5.72D-01 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00257 0.00268 0.00356 0.00433 0.00631 Eigenvalues --- 0.01093 0.01199 0.01449 0.02067 0.02374 Eigenvalues --- 0.02464 0.02595 0.02606 0.02634 0.02668 Eigenvalues --- 0.02791 0.02798 0.02819 0.03364 0.03501 Eigenvalues --- 0.04217 0.04527 0.04829 0.05049 0.05272 Eigenvalues --- 0.05376 0.05421 0.05434 0.05511 0.05676 Eigenvalues --- 0.05734 0.05768 0.06000 0.06124 0.06593 Eigenvalues --- 0.06869 0.07708 0.08082 0.08867 0.11209 Eigenvalues --- 0.11657 0.13329 0.13841 0.14269 0.14649 Eigenvalues --- 0.14855 0.15109 0.15374 0.15647 0.15743 Eigenvalues --- 0.15827 0.15951 0.15975 0.16001 0.16012 Eigenvalues --- 0.16157 0.16427 0.16698 0.16862 0.17497 Eigenvalues --- 0.17763 0.17912 0.19210 0.20662 0.20994 Eigenvalues --- 0.21551 0.21945 0.22082 0.22242 0.22406 Eigenvalues --- 0.22914 0.22951 0.23589 0.24349 0.24626 Eigenvalues --- 0.25026 0.25328 0.26426 0.27053 0.27992 Eigenvalues --- 0.28588 0.31511 0.33684 0.33888 0.34000 Eigenvalues --- 0.34310 0.34351 0.34809 0.36483 0.37527 Eigenvalues --- 0.37908 0.39639 0.41609 0.42584 0.45324 Eigenvalues --- 0.48493 0.48603 0.49058 0.50968 0.51224 Eigenvalues --- 0.51593 0.53578 0.54807 0.55367 0.58359 Eigenvalues --- 0.61062 0.61428 0.62409 0.65674 0.76756 Eigenvalues --- 0.77318 0.77590 0.78212 0.90081 0.92210 Eigenvalues --- 0.92811 0.94569 0.95363 0.96658 0.97582 Eigenvalues --- 0.98686 0.99672 0.99981 1.00402 1.00641 Eigenvalues --- 1.032021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.874 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.06738220 RMS(Int)= 0.00196964 Iteration 2 RMS(Cart)= 0.00301048 RMS(Int)= 0.00002726 Iteration 3 RMS(Cart)= 0.00000666 RMS(Int)= 0.00002701 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002701 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99652 0.00034 0.00000 0.00421 0.00421 3.00073 R2 3.09488 -0.00156 0.00000 0.00052 0.00052 3.09540 R3 2.99158 0.00057 0.00000 0.00033 0.00033 2.99191 R4 2.83124 -0.00002 0.00000 -0.00345 -0.00345 2.82779 R5 3.18299 0.00208 0.00000 -0.00369 -0.00369 3.17930 R6 2.99529 0.00098 0.00000 0.00087 0.00087 2.99616 R7 3.01371 -0.00113 0.00000 0.00044 0.00044 3.01415 R8 2.78157 0.00106 0.00000 0.00186 0.00186 2.78342 R9 3.13053 0.00101 0.00000 -0.00847 -0.00847 3.12207 R10 3.00080 -0.00096 0.00000 -0.00015 -0.00015 3.00065 R11 3.00255 0.00115 0.00000 0.00038 0.00038 3.00293 R12 2.81066 0.00043 0.00000 0.00183 0.00183 2.81249 R13 2.74302 0.00066 0.00000 -0.00005 -0.00005 2.74297 R14 1.86887 0.00076 0.00000 0.00343 0.00343 1.87230 R15 1.85827 0.00257 0.00000 0.00323 0.00323 1.86150 R16 1.86372 0.00027 0.00000 -0.00272 -0.00272 1.86100 R17 1.83658 0.00052 0.00000 0.00055 0.00055 1.83713 R18 2.67579 -0.00052 0.00000 0.00107 0.00107 2.67685 R19 1.84635 -0.00023 0.00000 -0.00055 -0.00055 1.84580 R20 2.69711 -0.00048 0.00000 -0.00173 -0.00173 2.69537 R21 1.83087 0.00039 0.00000 -0.00075 -0.00075 1.83012 R22 2.68828 -0.00100 0.00000 -0.00607 -0.00606 2.68223 R23 2.69236 0.00127 0.00000 0.00681 0.00679 2.69914 R24 2.30938 0.00048 0.00000 0.00050 0.00050 2.30989 R25 2.30260 0.00012 0.00000 0.00008 0.00008 2.30268 R26 2.76244 0.00216 0.00000 0.00596 0.00596 2.76840 R27 2.65170 -0.00082 0.00000 -0.00122 -0.00122 2.65048 R28 2.61571 -0.00024 0.00000 -0.00085 -0.00085 2.61486 R29 2.60560 0.00011 0.00000 0.00088 0.00088 2.60647 R30 2.67246 -0.00002 0.00000 -0.00024 -0.00024 2.67222 R31 1.91618 0.00023 0.00000 0.00014 0.00014 1.91632 R32 2.85749 -0.00014 0.00000 -0.00112 -0.00112 2.85636 R33 2.06597 0.00003 0.00000 0.00024 0.00024 2.06620 R34 2.06677 -0.00002 0.00000 -0.00017 -0.00017 2.06660 R35 2.92528 0.00056 0.00000 -0.00080 -0.00076 2.92452 R36 2.06793 0.00007 0.00000 0.00006 0.00006 2.06799 R37 2.90745 -0.00096 0.00000 0.00099 0.00094 2.90840 R38 2.07876 -0.00015 0.00000 -0.00110 -0.00110 2.07766 R39 2.92237 0.00026 0.00000 -0.00066 -0.00065 2.92172 R40 2.07272 -0.00052 0.00000 -0.00043 -0.00043 2.07228 R41 2.06183 -0.00012 0.00000 0.00088 0.00088 2.06271 R42 2.74923 -0.00000 0.00000 0.00091 0.00091 2.75014 R43 2.54948 0.00003 0.00000 0.00014 0.00014 2.54962 R44 2.04874 0.00022 0.00000 0.00026 0.00026 2.04900 R45 2.04344 0.00018 0.00000 0.00002 0.00002 2.04346 A1 1.84429 0.00012 0.00000 -0.01272 -0.01272 1.83156 A2 1.79480 -0.00009 0.00000 0.00068 0.00067 1.79547 A3 1.99276 -0.00041 0.00000 0.00088 0.00089 1.99366 A4 1.83665 -0.00025 0.00000 -0.00075 -0.00076 1.83588 A5 1.90112 0.00086 0.00000 0.00887 0.00887 1.90998 A6 2.07520 -0.00022 0.00000 0.00072 0.00070 2.07590 A7 1.72728 -0.00009 0.00000 -0.00396 -0.00396 1.72332 A8 1.78385 0.00077 0.00000 0.00398 0.00399 1.78783 A9 1.96049 -0.00026 0.00000 0.00436 0.00436 1.96486 A10 1.80247 -0.00042 0.00000 0.00251 0.00251 1.80498 A11 2.05351 0.00016 0.00000 -0.00211 -0.00211 2.05140 A12 2.08516 -0.00008 0.00000 -0.00413 -0.00413 2.08103 A13 1.80702 0.00300 0.00000 0.00894 0.00894 1.81595 A14 1.82329 -0.00179 0.00000 -0.00629 -0.00628 1.81700 A15 1.89642 -0.00051 0.00000 0.00707 0.00708 1.90349 A16 1.77389 -0.00009 0.00000 -0.00031 -0.00031 1.77358 A17 2.09333 -0.00096 0.00000 -0.00744 -0.00747 2.08586 A18 2.03949 0.00050 0.00000 -0.00127 -0.00128 2.03821 A19 2.14399 0.00113 0.00000 0.00236 0.00236 2.14634 A20 1.97784 0.00477 0.00000 0.02667 0.02667 2.00451 A21 2.10359 -0.00031 0.00000 -0.00323 -0.00323 2.10036 A22 1.89601 0.00043 0.00000 0.00252 0.00252 1.89853 A23 1.94582 -0.00049 0.00000 -0.01094 -0.01094 1.93489 A24 1.90119 0.00198 0.00000 0.01815 0.01815 1.91934 A25 1.94349 -0.00009 0.00000 -0.00277 -0.00277 1.94071 A26 1.84330 -0.00052 0.00000 -0.00189 -0.00189 1.84141 A27 1.89435 -0.00036 0.00000 0.00082 0.00082 1.89517 A28 1.92412 0.00031 0.00000 0.00484 0.00464 1.92876 A29 2.07887 0.00072 0.00000 0.00046 0.00047 2.07934 A30 2.08849 -0.00054 0.00000 -0.00014 -0.00014 2.08835 A31 2.10632 -0.00017 0.00000 0.00001 0.00001 2.10632 A32 2.24818 0.00000 0.00000 -0.00028 -0.00029 2.24789 A33 2.00854 -0.00003 0.00000 -0.00052 -0.00052 2.00802 A34 2.02641 0.00003 0.00000 0.00076 0.00076 2.02717 A35 1.89971 -0.00023 0.00000 -0.00260 -0.00260 1.89711 A36 1.91140 0.00025 0.00000 -0.00097 -0.00097 1.91043 A37 1.89113 0.00001 0.00000 0.00356 0.00357 1.89469 A38 1.92358 -0.00028 0.00000 0.00039 0.00039 1.92397 A39 1.91638 0.00030 0.00000 0.00179 0.00179 1.91818 A40 1.92119 -0.00005 0.00000 -0.00213 -0.00213 1.91906 A41 1.89939 0.00019 0.00000 0.00444 0.00447 1.90385 A42 1.88003 -0.00041 0.00000 0.00305 0.00298 1.88301 A43 1.92574 0.00004 0.00000 -0.00146 -0.00144 1.92430 A44 2.03396 0.00086 0.00000 -0.00130 -0.00127 2.03269 A45 1.85173 -0.00066 0.00000 -0.00435 -0.00436 1.84737 A46 1.87207 -0.00003 0.00000 -0.00069 -0.00070 1.87136 A47 1.91386 0.00043 0.00000 0.00015 0.00019 1.91405 A48 1.84221 0.00003 0.00000 0.00359 0.00345 1.84567 A49 1.93225 -0.00041 0.00000 -0.00733 -0.00729 1.92496 A50 1.96765 -0.00059 0.00000 0.00052 0.00058 1.96824 A51 1.91346 0.00020 0.00000 0.00138 0.00134 1.91480 A52 1.89356 0.00031 0.00000 0.00149 0.00151 1.89507 A53 1.87655 0.00014 0.00000 -0.00027 -0.00029 1.87626 A54 1.92343 -0.00074 0.00000 0.00071 0.00073 1.92416 A55 1.93671 0.00018 0.00000 -0.00180 -0.00181 1.93490 A56 1.80592 0.00034 0.00000 0.00220 0.00215 1.80808 A57 1.94926 0.00003 0.00000 0.00119 0.00124 1.95050 A58 1.96608 0.00004 0.00000 -0.00170 -0.00169 1.96439 A59 1.90479 -0.00012 0.00000 0.00044 0.00052 1.90531 A60 1.95711 0.00008 0.00000 -0.00219 -0.00217 1.95493 A61 1.95193 0.00006 0.00000 -0.00054 -0.00057 1.95136 A62 1.78778 -0.00013 0.00000 0.00543 0.00530 1.79308 A63 1.93391 0.00024 0.00000 -0.00062 -0.00061 1.93329 A64 1.92189 -0.00014 0.00000 -0.00205 -0.00201 1.91988 A65 2.14790 0.00023 0.00000 -0.00011 -0.00011 2.14778 A66 2.14209 -0.00047 0.00000 -0.00049 -0.00049 2.14160 A67 1.99302 0.00024 0.00000 0.00062 0.00062 1.99364 A68 2.10126 0.00005 0.00000 0.00034 0.00034 2.10161 A69 2.21758 0.00018 0.00000 -0.00006 -0.00006 2.21752 A70 1.96434 -0.00024 0.00000 -0.00028 -0.00028 1.96406 A71 2.15735 0.00024 0.00000 0.00045 0.00045 2.15780 A72 1.99822 -0.00015 0.00000 0.00023 0.00023 1.99845 A73 2.12755 -0.00009 0.00000 -0.00069 -0.00068 2.12687 A74 2.09546 -0.00007 0.00000 -0.00017 -0.00017 2.09529 A75 2.06667 -0.00000 0.00000 -0.00047 -0.00047 2.06620 A76 2.12104 0.00007 0.00000 0.00062 0.00062 2.12167 D1 -1.64688 -0.00101 0.00000 -0.08825 -0.08824 -1.73513 D2 2.71457 -0.00074 0.00000 -0.08330 -0.08330 2.63127 D3 0.44196 -0.00011 0.00000 -0.08535 -0.08535 0.35662 D4 3.11921 0.00122 0.00000 0.04738 0.04736 -3.11662 D5 -1.27221 0.00107 0.00000 0.04301 0.04301 -1.22920 D6 0.97100 0.00116 0.00000 0.04891 0.04893 1.01993 D7 2.77974 -0.00003 0.00000 -0.02338 -0.02338 2.75636 D8 0.85229 -0.00004 0.00000 -0.00948 -0.00948 0.84281 D9 -1.28217 -0.00082 0.00000 -0.02109 -0.02109 -1.30327 D10 -2.77876 -0.00005 0.00000 0.00776 0.00776 -2.77100 D11 -0.93254 -0.00034 0.00000 0.01021 0.01020 -0.92234 D12 1.32370 -0.00006 0.00000 0.01058 0.01059 1.33429 D13 -2.29462 0.00079 0.00000 -0.00350 -0.00351 -2.29812 D14 2.15770 0.00010 0.00000 -0.00713 -0.00713 2.15057 D15 -0.18059 0.00048 0.00000 -0.00197 -0.00197 -0.18256 D16 0.81843 0.00064 0.00000 0.06399 0.06398 0.88241 D17 2.60578 0.00065 0.00000 0.06162 0.06162 2.66740 D18 -1.35732 0.00040 0.00000 0.05759 0.05760 -1.29972 D19 -1.31325 0.00033 0.00000 -0.05565 -0.05569 -1.36894 D20 3.11913 -0.00001 0.00000 -0.05629 -0.05629 3.06284 D21 0.93022 0.00075 0.00000 -0.05495 -0.05492 0.87530 D22 0.74561 0.00169 0.00000 0.10139 0.10137 0.84697 D23 2.63361 0.00063 0.00000 0.09720 0.09718 2.73079 D24 -1.37010 0.00051 0.00000 0.08946 0.08949 -1.28061 D25 -1.72184 0.00126 0.00000 -0.02817 -0.02817 -1.75002 D26 2.68596 -0.00140 0.00000 -0.03580 -0.03580 2.65016 D27 0.37364 -0.00041 0.00000 -0.02458 -0.02458 0.34906 D28 2.67368 -0.00016 0.00000 0.02577 0.02577 2.69945 D29 0.56967 0.00017 0.00000 0.02748 0.02747 0.59714 D30 -1.52622 0.00007 0.00000 0.02849 0.02849 -1.49773 D31 -2.35948 -0.00022 0.00000 0.00878 0.00881 -2.35067 D32 -0.40269 -0.00010 0.00000 0.01157 0.01154 -0.39115 D33 1.78735 -0.00045 0.00000 0.00859 0.00858 1.79594 D34 -2.64914 -0.00023 0.00000 0.02511 0.02506 -2.62408 D35 1.66571 -0.00005 0.00000 0.01948 0.01954 1.68525 D36 -0.50307 0.00003 0.00000 0.02427 0.02427 -0.47880 D37 -2.40586 -0.00069 0.00000 0.01807 0.01809 -2.38777 D38 -0.18597 0.00022 0.00000 0.02143 0.02149 -0.16448 D39 1.85230 -0.00003 0.00000 0.02156 0.02157 1.87387 D40 2.60835 -0.00059 0.00000 -0.02921 -0.02923 2.57912 D41 0.48433 -0.00014 0.00000 -0.03204 -0.03208 0.45224 D42 -1.56131 -0.00032 0.00000 -0.03213 -0.03212 -1.59343 D43 1.18726 0.00005 0.00000 -0.00328 -0.00329 1.18396 D44 -0.94175 -0.00017 0.00000 -0.00995 -0.00993 -0.95168 D45 -3.02385 -0.00017 0.00000 -0.00508 -0.00508 -3.02893 D46 -1.80768 -0.00001 0.00000 -0.00581 -0.00583 -1.81351 D47 2.34650 -0.00023 0.00000 -0.01249 -0.01247 2.33403 D48 0.26439 -0.00023 0.00000 -0.00762 -0.00762 0.25678 D49 0.10468 -0.00003 0.00000 0.00373 0.00373 0.10841 D50 -3.05682 0.00013 0.00000 0.00453 0.00453 -3.05228 D51 3.09808 0.00000 0.00000 0.00628 0.00628 3.10436 D52 -0.06342 0.00017 0.00000 0.00709 0.00709 -0.05633 D53 3.05162 0.00004 0.00000 -0.00130 -0.00130 3.05032 D54 -0.10106 0.00008 0.00000 -0.00160 -0.00160 -0.10266 D55 0.05903 -0.00010 0.00000 -0.00392 -0.00392 0.05511 D56 -3.09365 -0.00006 0.00000 -0.00421 -0.00421 -3.09786 D57 -3.12617 0.00007 0.00000 -0.00450 -0.00450 -3.13066 D58 0.03526 -0.00011 0.00000 -0.00530 -0.00530 0.02995 D59 0.00335 -0.00002 0.00000 -0.00889 -0.00889 -0.00554 D60 -3.11841 -0.00019 0.00000 -0.00970 -0.00970 -3.12811 D61 -3.14153 -0.00002 0.00000 -0.00006 -0.00006 3.14159 D62 0.00180 -0.00001 0.00000 -0.00002 -0.00002 0.00177 D63 0.01224 0.00007 0.00000 0.00438 0.00438 0.01662 D64 -3.12761 0.00008 0.00000 0.00441 0.00442 -3.12320 D65 1.21871 0.00005 0.00000 0.00533 0.00538 1.22409 D66 -3.01751 0.00001 0.00000 0.01023 0.01018 -3.00734 D67 -0.90611 0.00015 0.00000 0.01344 0.01344 -0.89267 D68 -2.96798 0.00005 0.00000 0.00275 0.00280 -2.96518 D69 -0.92102 0.00001 0.00000 0.00765 0.00760 -0.91343 D70 1.19038 0.00015 0.00000 0.01086 0.01086 1.20124 D71 -0.84876 0.00000 0.00000 0.00151 0.00156 -0.84719 D72 1.19820 -0.00003 0.00000 0.00641 0.00636 1.20456 D73 -2.97358 0.00011 0.00000 0.00962 0.00962 -2.96396 D74 1.85106 -0.00060 0.00000 -0.00070 -0.00072 1.85034 D75 -0.18431 0.00002 0.00000 -0.00243 -0.00244 -0.18675 D76 -2.30357 -0.00026 0.00000 -0.00238 -0.00239 -2.30596 D77 -2.29301 -0.00007 0.00000 0.00667 0.00666 -2.28634 D78 1.95481 0.00054 0.00000 0.00494 0.00494 1.95976 D79 -0.16444 0.00026 0.00000 0.00500 0.00499 -0.15945 D80 -0.22190 -0.00041 0.00000 -0.00023 -0.00023 -0.22213 D81 -2.25726 0.00020 0.00000 -0.00196 -0.00195 -2.25921 D82 1.90666 -0.00007 0.00000 -0.00190 -0.00190 1.90476 D83 -2.65057 0.00039 0.00000 0.02864 0.02865 -2.62192 D84 -0.57354 0.00036 0.00000 0.02914 0.02914 -0.54439 D85 1.47583 0.00024 0.00000 0.02943 0.02942 1.50524 D86 1.54375 0.00018 0.00000 0.02587 0.02587 1.56962 D87 -2.66241 0.00014 0.00000 0.02637 0.02637 -2.63604 D88 -0.61304 0.00002 0.00000 0.02666 0.02664 -0.58640 D89 -0.57896 0.00009 0.00000 0.02275 0.02274 -0.55623 D90 1.49806 0.00006 0.00000 0.02325 0.02324 1.52130 D91 -2.73576 -0.00006 0.00000 0.02354 0.02351 -2.71225 D92 0.48572 -0.00023 0.00000 -0.01346 -0.01347 0.47225 D93 -1.55416 -0.00005 0.00000 -0.01606 -0.01610 -1.57025 D94 2.67111 -0.00019 0.00000 -0.01732 -0.01731 2.65380 D95 2.48774 -0.00021 0.00000 -0.01233 -0.01237 2.47537 D96 0.44787 -0.00003 0.00000 -0.01493 -0.01500 0.43287 D97 -1.61005 -0.00017 0.00000 -0.01619 -0.01621 -1.62626 D98 -1.68754 0.00006 0.00000 -0.01040 -0.01041 -1.69796 D99 2.55577 0.00024 0.00000 -0.01300 -0.01305 2.54272 D100 0.49785 0.00010 0.00000 -0.01426 -0.01426 0.48359 D101 3.13154 0.00010 0.00000 0.00384 0.00383 3.13537 D102 -0.01593 0.00006 0.00000 0.00135 0.00135 -0.01458 D103 -0.01194 0.00009 0.00000 0.00380 0.00380 -0.00814 D104 3.12379 0.00006 0.00000 0.00131 0.00131 3.12510 D105 -0.01783 -0.00004 0.00000 -0.00198 -0.00199 -0.01982 D106 3.12982 0.00000 0.00000 0.00058 0.00058 3.13040 D107 3.13564 -0.00009 0.00000 -0.00167 -0.00167 3.13397 D108 0.00011 -0.00005 0.00000 0.00090 0.00090 0.00100 Item Value Threshold Converged? Maximum Force 0.004766 0.002500 NO RMS Force 0.000665 0.001667 YES Maximum Displacement 0.330987 0.010000 NO RMS Displacement 0.068123 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.874056 0.000000 3 P 2.772569 5.213001 0.000000 4 O 1.587915 1.682416 4.088639 0.000000 5 O 1.638015 3.713321 1.652126 2.558468 0.000000 6 O 3.986547 1.585500 6.484239 2.480904 4.902248 7 O 1.583252 4.041626 3.254845 2.479586 2.559041 8 O 3.169767 1.595019 5.621404 2.555448 4.399795 9 O 3.330834 5.352496 1.587878 4.649076 2.554272 10 O 4.073388 6.140042 1.589081 5.097577 2.556254 11 O 8.745101 6.890158 10.866923 7.204911 9.252575 12 O 7.514923 5.474946 9.321551 5.992493 7.702382 13 O 6.672240 4.490188 9.200685 5.144328 7.594784 14 O 1.496402 3.156698 3.167671 2.590542 2.559958 15 O 3.530032 1.472925 5.208775 2.627336 3.772355 16 O 3.081883 5.892721 1.488307 4.523005 2.559431 17 O 8.914975 6.211701 11.313546 7.406028 9.703768 18 O 11.869104 9.469557 14.555579 10.547564 13.056060 19 N 8.937894 6.639355 11.517836 7.441926 9.919980 20 N 10.227212 7.664669 12.819042 8.803130 11.257759 21 C 5.241504 2.635495 7.522595 3.705640 5.897797 22 C 8.020922 5.877082 10.500169 6.483316 8.883321 23 C 6.102519 3.867130 8.409818 4.515967 6.764300 24 C 8.467056 6.261667 10.719281 6.884845 9.073269 25 C 7.431313 5.103309 9.550664 5.849906 7.899792 26 C 9.249106 6.686042 11.783073 7.759445 10.184808 27 C 10.917664 8.532122 13.595809 9.546801 12.066459 28 C 9.608026 7.516175 12.269617 8.190010 10.718623 29 C 10.547797 8.395801 13.255507 9.182054 11.732493 30 H 2.120897 4.868290 2.777394 3.325186 2.615465 31 H 2.711015 2.152542 4.970160 2.636724 3.959809 32 H 4.524827 6.718985 2.141806 5.516261 3.065524 33 H 2.903125 4.779870 2.135257 4.217959 2.620527 34 H 8.492782 6.712766 10.438959 6.971264 8.835977 35 H 8.213007 6.078415 9.900158 6.716742 8.302020 36 H 10.613929 7.942491 13.147871 9.214105 11.601635 37 H 5.233991 2.729317 7.207465 3.763031 5.589395 38 H 5.883258 3.082626 8.207862 4.434222 6.629689 39 H 8.257454 6.411016 10.734485 6.770331 9.151276 40 H 5.720424 3.935598 7.925913 4.164157 6.295821 41 H 9.434692 7.088811 11.677898 7.847739 10.026731 42 H 7.792672 5.223139 9.895356 6.236537 8.256720 43 H 9.490670 7.651144 12.133663 8.106509 10.608051 44 H 11.179029 9.182848 13.913869 9.872539 12.428750 6 7 8 9 10 6 O 0.000000 7 O 4.740360 0.000000 8 O 2.496305 4.240351 0.000000 9 O 6.825797 4.213978 5.484783 0.000000 10 O 7.361342 4.554454 6.812257 2.462299 0.000000 11 O 5.439635 8.926662 7.901081 11.634097 11.302910 12 O 4.388434 8.079720 6.779004 9.943731 9.562007 13 O 2.912395 7.025742 5.069329 9.692863 9.999726 14 O 4.498763 2.653075 2.789825 2.997702 4.606081 15 O 2.615841 4.929799 2.647328 5.164873 5.837051 16 O 7.000941 2.819028 6.127443 2.657940 2.621358 17 O 4.937221 9.608467 6.647827 11.515344 12.003967 18 O 8.212576 12.280719 9.239157 14.674394 15.553621 19 N 5.117711 9.259390 6.973355 11.936924 12.335588 20 N 6.361554 10.761593 7.709970 12.981949 13.689402 21 C 1.451520 6.060304 3.651824 7.837032 8.198841 22 C 4.302954 8.286750 6.479895 11.052592 11.228591 23 C 2.407942 6.612855 4.852055 8.935575 9.038648 24 C 4.784761 8.840906 7.152407 11.308203 11.243744 25 C 3.793319 8.010630 6.164619 10.059537 10.005404 26 C 5.302527 9.784381 6.959946 12.037993 12.576226 27 C 7.196076 11.300131 8.430225 13.796995 14.555601 28 C 6.001425 9.760833 7.663542 12.720782 13.184016 29 C 6.958976 10.738637 8.351596 13.603971 14.234213 30 H 5.682165 0.990777 5.029965 3.853358 4.083861 31 H 3.332406 3.847064 0.985064 4.703388 6.256739 32 H 7.818390 4.704057 7.446898 3.291771 0.972169 33 H 6.281596 3.925846 4.692400 0.984799 3.310260 34 H 5.382754 8.729083 7.877910 11.236107 10.754811 35 H 5.096771 8.877606 7.386852 10.451003 10.047389 36 H 6.759545 11.269573 7.949309 13.204940 13.994195 37 H 2.088023 6.194400 4.025167 7.509450 7.699015 38 H 2.076840 6.789830 3.723694 8.347401 8.943831 39 H 4.830021 8.316225 6.997769 11.407972 11.479968 40 H 2.586014 6.050693 5.063629 8.628802 8.500980 41 H 5.646867 9.876532 7.923629 12.199914 12.177064 42 H 4.042604 8.539222 6.186497 10.245114 10.351667 43 H 6.112443 9.473961 7.846711 12.702672 13.050511 44 H 7.760383 11.255446 9.047868 14.289720 14.945878 11 12 13 14 15 11 O 0.000000 12 O 2.644613 0.000000 13 O 3.234603 3.557558 0.000000 14 O 9.697968 8.417612 7.282774 0.000000 15 O 7.327493 5.434978 5.288702 3.717290 0.000000 16 O 11.244112 9.996819 9.559097 3.552454 6.206629 17 O 4.315014 4.299776 3.041654 9.239104 6.499645 18 O 7.472824 8.560001 6.063414 11.936658 10.158834 19 N 3.573213 4.794897 2.349549 9.418092 7.350094 20 N 5.618483 6.356012 4.182792 10.414585 8.212828 21 C 4.572683 3.236298 2.403747 5.765012 3.009221 22 C 2.391683 3.621353 1.419374 8.687911 6.576949 23 C 3.108241 2.417547 1.428326 6.837763 4.385566 24 C 1.416530 2.465312 2.399813 9.238490 6.660342 25 C 2.431628 1.426331 2.366881 8.173101 5.286005 26 C 4.370915 4.992635 2.980341 9.575340 7.201725 27 C 6.287543 7.423480 4.896809 11.091384 9.244301 28 C 4.414481 6.026600 3.294181 10.060078 8.389664 29 C 5.673214 7.197492 4.439854 10.856603 9.263182 30 H 9.814544 8.910612 8.005373 2.973675 5.606829 31 H 8.756479 7.575620 5.991845 1.952613 2.994788 32 H 11.446300 9.815622 10.328290 5.236459 6.514494 33 H 11.320099 9.711817 9.165064 2.197075 4.725028 34 H 0.976753 1.987155 3.643027 9.510200 7.001849 35 H 3.193367 0.968459 4.296470 9.058701 5.844015 36 H 6.311168 6.749801 4.863018 10.705272 8.354685 37 H 4.901339 2.981513 3.346221 5.813004 2.572680 38 H 5.015334 3.820462 2.574097 6.168121 3.373896 39 H 2.332747 4.162721 2.070656 9.023223 7.235165 40 H 3.048072 2.464728 2.082818 6.661353 4.523768 41 H 2.077367 3.061055 3.227933 10.135780 7.385757 42 H 3.321615 2.093435 2.846284 8.372163 5.232503 43 H 4.240194 6.137698 3.415850 10.052497 8.621900 44 H 6.432662 8.136856 5.290415 11.477946 10.136470 16 17 18 19 20 16 O 0.000000 17 O 11.926844 0.000000 18 O 14.884645 4.569589 0.000000 19 N 11.857834 2.309063 4.061937 0.000000 20 N 13.272364 2.284385 2.286694 2.336095 0.000000 21 C 8.180589 3.819619 7.661069 4.419173 5.591920 22 C 10.836552 2.797092 5.523041 1.464974 3.690256 23 C 8.918111 3.453924 7.232080 3.487290 5.160185 24 C 11.191830 2.906610 6.422868 2.561618 4.397086 25 C 10.168201 2.974900 7.185254 3.470816 4.980545 26 C 12.263554 1.222339 3.591778 1.402576 1.379286 27 C 13.921334 3.619298 1.218524 2.846520 1.414075 28 C 12.469219 3.550403 3.576344 1.383724 2.676420 29 C 13.453462 4.070902 2.395802 2.408965 2.386363 30 H 1.977434 10.575082 13.258706 10.246309 11.748043 31 H 5.445307 7.629629 10.142036 7.931032 8.671391 32 H 2.672395 12.471891 16.018027 12.676314 14.154536 33 H 2.984918 10.945046 13.926856 11.354128 12.307452 34 H 10.884793 4.738411 8.280895 4.358423 6.313166 35 H 10.669613 4.419053 8.798052 5.252422 6.561984 36 H 13.685831 2.471564 2.481861 3.242576 1.014072 37 H 8.019905 4.404042 8.540274 5.280359 6.389798 38 H 8.900663 3.170811 6.931705 4.137710 4.876734 39 H 10.937296 3.841889 5.925322 2.054080 4.389260 40 H 8.345640 4.493194 8.099057 4.208046 6.106741 41 H 12.204430 2.626964 6.024530 2.629759 4.018957 42 H 10.617029 2.355718 6.858525 3.589434 4.581216 43 H 12.225494 4.386612 4.508081 2.082039 3.757989 44 H 14.016932 5.152126 2.703746 3.389730 3.376721 21 22 23 24 25 21 C 0.000000 22 C 3.594523 0.000000 23 C 1.511523 2.339952 0.000000 24 C 3.737711 1.547589 2.410046 0.000000 25 C 2.540523 2.431125 1.539057 1.546110 0.000000 26 C 4.414877 2.472709 3.845205 3.082550 3.609525 27 C 6.616927 4.307312 6.081541 5.249340 6.050269 28 C 5.542569 2.463066 4.604901 3.705398 4.761321 29 C 6.522395 3.726495 5.759406 4.877474 5.877911 30 H 6.978083 9.256895 7.552161 9.774478 8.918804 31 H 4.537094 7.408158 5.731565 8.070690 7.055584 32 H 8.660722 11.507762 9.369986 11.504339 10.329887 33 H 7.357020 10.553955 8.508297 10.909161 9.692139 34 H 4.470094 3.100111 3.113489 1.923628 2.315525 35 H 3.828547 4.245610 3.208480 2.924795 1.962867 36 H 5.919729 4.490154 5.682126 5.014086 5.408315 37 H 1.093387 4.381039 2.150221 4.175295 2.732109 38 H 1.093597 3.669709 2.146190 3.928961 2.859047 39 H 4.347770 1.094333 2.991218 2.143688 3.215923 40 H 2.148124 2.866126 1.099448 2.859837 2.157722 41 H 4.484819 2.203548 3.332902 1.096606 2.212117 42 H 2.630683 2.949405 2.179816 2.176322 1.091539 43 H 5.800447 2.576782 4.718212 3.861304 5.003401 44 H 7.444754 4.587350 6.656391 5.783224 6.850161 26 27 28 29 30 26 C 0.000000 27 C 2.519131 0.000000 28 C 2.421290 2.429981 0.000000 29 C 2.848664 1.455311 1.349202 0.000000 30 H 10.769961 12.285534 10.741483 11.718506 0.000000 31 H 7.941177 9.358914 8.581449 9.260050 4.506983 32 H 13.007012 14.986890 13.489665 14.584177 4.142057 33 H 11.425742 13.087513 12.099515 12.923765 3.717753 34 H 5.005917 7.099031 5.306898 6.565959 9.577089 35 H 5.250861 7.713925 6.537399 7.628543 9.688027 36 H 2.028614 2.071674 3.690382 3.306395 12.246271 37 H 5.183359 7.508863 6.482363 7.478770 7.038874 38 H 3.832816 5.971965 5.280802 6.086759 7.712524 39 H 3.340446 4.717532 2.469837 3.818572 9.268346 40 H 4.791515 6.919381 5.173948 6.419610 6.958614 41 H 2.835817 4.925739 3.764047 4.746193 10.815172 42 H 3.292075 5.810825 4.964835 5.905747 9.448165 43 H 3.362212 3.432085 1.084286 2.130831 10.435146 44 H 3.929919 2.187120 2.125323 1.081353 12.219744 31 32 33 34 35 31 H 0.000000 32 H 6.922672 0.000000 33 H 3.849391 4.114870 0.000000 34 H 8.693461 10.880658 10.991846 0.000000 35 H 8.184390 10.330231 10.242453 2.528404 0.000000 36 H 8.900898 14.512145 12.518530 6.924599 6.841368 37 H 4.796827 8.178663 7.130469 4.586349 3.428001 38 H 4.670993 9.476638 7.785406 5.038788 4.249774 39 H 7.876190 11.678472 10.932849 3.162028 4.868087 40 H 5.840258 8.735249 8.282506 2.898318 3.401604 41 H 8.868621 12.467573 11.785983 2.577556 3.202645 42 H 7.102692 10.760876 9.838312 3.253378 2.190849 43 H 8.721051 13.284293 12.114758 5.160894 6.749490 44 H 9.917362 15.267571 13.592901 7.361064 8.604934 36 37 38 39 40 36 H 0.000000 37 H 6.627444 0.000000 38 H 5.080108 1.790971 0.000000 39 H 5.286447 5.133802 4.575915 0.000000 40 H 6.698424 2.542943 3.050748 3.161949 0.000000 41 H 4.540511 4.866966 4.469783 2.831485 3.909011 42 H 4.820548 2.740151 2.564894 3.916766 3.040399 43 H 4.771459 6.742766 5.727954 2.111322 5.066309 44 H 4.219169 8.431920 7.048764 4.481106 7.230348 41 42 43 44 41 H 0.000000 42 H 2.390412 0.000000 43 H 4.110002 5.420102 0.000000 44 H 5.682684 6.944368 2.487559 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.898529 -0.691569 0.601209 2 15 0 -1.427536 -0.582831 -0.862542 3 15 0 -6.488176 0.179338 0.129627 4 8 0 -2.422027 -0.136412 0.418949 5 8 0 -4.869755 0.493308 0.021657 6 8 0 -0.025535 -0.219776 -0.217256 7 8 0 -4.096277 -0.658922 2.171724 8 8 0 -1.467276 -2.175678 -0.789421 9 8 0 -6.770811 -0.808138 -1.081308 10 8 0 -7.177142 1.517204 -0.380883 11 8 0 3.864592 3.278294 1.272727 12 8 0 2.159475 3.551283 -0.730278 13 8 0 2.695677 0.323776 0.666827 14 8 0 -4.171428 -1.964467 -0.136676 15 8 0 -1.791965 0.088786 -2.121760 16 8 0 -6.808043 -0.252281 1.517592 17 8 0 4.688058 0.191359 -1.627632 18 8 0 7.725121 -2.934976 -0.255250 19 7 0 5.015890 -0.045742 0.645710 20 7 0 6.198187 -1.354153 -0.886471 21 6 0 0.944864 0.560606 -0.963070 22 6 0 3.952631 0.906916 0.974453 23 6 0 1.849471 1.272877 0.016244 24 6 0 4.021159 2.285487 0.274539 25 6 0 2.795321 2.276060 -0.667634 26 6 0 5.253024 -0.367309 -0.698753 27 6 0 6.917050 -2.088684 0.084770 28 6 0 5.650816 -0.740012 1.660378 29 6 0 6.566303 -1.707339 1.444726 30 1 0 -5.066691 -0.639872 2.370652 31 1 0 -2.395777 -2.501770 -0.745829 32 1 0 -7.480673 2.062736 0.364352 33 1 0 -6.106340 -1.534978 -1.084721 34 1 0 3.226659 3.920025 0.904938 35 1 0 2.487285 4.021631 -1.510808 36 1 0 6.388374 -1.587963 -1.854718 37 1 0 0.422488 1.286455 -1.592167 38 1 0 1.532727 -0.118860 -1.586526 39 1 0 4.033987 1.085740 2.051007 40 1 0 1.242178 1.812863 0.756782 41 1 0 4.965826 2.420502 -0.265756 42 1 0 3.087665 1.919735 -1.657090 43 1 0 5.362458 -0.437686 2.660941 44 1 0 7.049745 -2.221863 2.263795 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3212727 0.0459255 0.0435596 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3626.8007198339 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17319577 A.U. after 12 cycles Convg = 0.6646D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004638519 RMS 0.000541321 Step number 34 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.36D-01 RLast= 3.18D-01 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00253 0.00268 0.00409 0.00500 0.00666 Eigenvalues --- 0.01050 0.01194 0.01394 0.02030 0.02384 Eigenvalues --- 0.02472 0.02595 0.02607 0.02622 0.02672 Eigenvalues --- 0.02790 0.02801 0.02824 0.03364 0.03572 Eigenvalues --- 0.04206 0.04457 0.04670 0.05141 0.05290 Eigenvalues --- 0.05375 0.05413 0.05442 0.05511 0.05695 Eigenvalues --- 0.05761 0.05785 0.06004 0.06291 0.06583 Eigenvalues --- 0.06870 0.07762 0.08089 0.08837 0.11381 Eigenvalues --- 0.11668 0.13356 0.13882 0.14312 0.14673 Eigenvalues --- 0.14971 0.15237 0.15518 0.15641 0.15749 Eigenvalues --- 0.15905 0.15958 0.15991 0.16003 0.16036 Eigenvalues --- 0.16177 0.16427 0.16703 0.16872 0.17511 Eigenvalues --- 0.17847 0.17937 0.19328 0.20640 0.21165 Eigenvalues --- 0.21584 0.21934 0.22100 0.22352 0.22427 Eigenvalues --- 0.22927 0.23528 0.23622 0.24375 0.24668 Eigenvalues --- 0.25025 0.25328 0.26800 0.27060 0.27980 Eigenvalues --- 0.28670 0.31532 0.33686 0.33874 0.34059 Eigenvalues --- 0.34312 0.34353 0.34819 0.36257 0.37411 Eigenvalues --- 0.37987 0.39628 0.41655 0.42567 0.46279 Eigenvalues --- 0.48490 0.48533 0.49081 0.51064 0.51261 Eigenvalues --- 0.51630 0.53546 0.55328 0.56334 0.58485 Eigenvalues --- 0.61069 0.61493 0.62554 0.66132 0.76725 Eigenvalues --- 0.77244 0.77730 0.78081 0.90128 0.92435 Eigenvalues --- 0.92860 0.94592 0.95321 0.96580 0.97621 Eigenvalues --- 0.98777 0.99725 0.99982 1.00310 1.00821 Eigenvalues --- 1.057271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.389 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.79603 0.13563 0.24264 -0.24563 0.07133 Cosine: 0.990 > 0.670 Length: 1.017 GDIIS step was calculated using 5 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.02269445 RMS(Int)= 0.00014884 Iteration 2 RMS(Cart)= 0.00026557 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00073 -0.00040 -0.00093 0.00040 -0.00053 3.00019 R2 3.09540 -0.00210 -0.00003 -0.00182 -0.00184 3.09356 R3 2.99191 0.00104 0.00001 0.00115 0.00116 2.99307 R4 2.82779 -0.00082 0.00035 0.00021 0.00055 2.82834 R5 3.17930 0.00129 0.00092 0.00142 0.00233 3.18164 R6 2.99616 0.00105 -0.00000 0.00075 0.00075 2.99691 R7 3.01415 -0.00074 -0.00013 -0.00000 -0.00014 3.01401 R8 2.78342 0.00017 -0.00038 0.00060 0.00021 2.78364 R9 3.12207 -0.00177 0.00085 0.00149 0.00234 3.12440 R10 3.00065 -0.00018 0.00035 -0.00070 -0.00034 3.00031 R11 3.00293 0.00070 -0.00000 0.00071 0.00071 3.00364 R12 2.81249 -0.00042 -0.00041 0.00015 -0.00026 2.81223 R13 2.74297 0.00053 0.00007 0.00122 0.00129 2.74426 R14 1.87230 -0.00057 -0.00078 0.00053 -0.00026 1.87204 R15 1.86150 0.00089 -0.00059 0.00188 0.00129 1.86279 R16 1.86100 -0.00163 -0.00007 -0.00015 -0.00022 1.86078 R17 1.83713 0.00011 -0.00018 0.00050 0.00031 1.83745 R18 2.67685 -0.00074 -0.00046 -0.00061 -0.00107 2.67578 R19 1.84580 0.00011 0.00022 -0.00041 -0.00019 1.84561 R20 2.69537 0.00020 0.00054 -0.00066 -0.00012 2.69525 R21 1.83012 0.00068 0.00035 0.00046 0.00081 1.83093 R22 2.68223 -0.00049 0.00120 -0.00243 -0.00123 2.68099 R23 2.69914 -0.00015 -0.00167 0.00196 0.00030 2.69945 R24 2.30989 0.00058 0.00008 0.00024 0.00032 2.31020 R25 2.30268 0.00010 0.00005 -0.00004 0.00001 2.30269 R26 2.76840 0.00065 -0.00093 0.00219 0.00126 2.76966 R27 2.65048 -0.00105 -0.00011 -0.00096 -0.00107 2.64941 R28 2.61486 -0.00018 0.00012 -0.00038 -0.00025 2.61461 R29 2.60647 -0.00019 -0.00034 0.00016 -0.00018 2.60629 R30 2.67222 0.00009 0.00007 0.00021 0.00027 2.67249 R31 1.91632 0.00016 -0.00004 0.00026 0.00022 1.91654 R32 2.85636 0.00010 0.00044 -0.00062 -0.00018 2.85618 R33 2.06620 0.00001 -0.00005 -0.00000 -0.00005 2.06615 R34 2.06660 0.00003 0.00008 -0.00008 0.00001 2.06661 R35 2.92452 0.00013 -0.00010 -0.00047 -0.00058 2.92394 R36 2.06799 0.00008 -0.00002 0.00033 0.00031 2.06830 R37 2.90840 -0.00099 -0.00064 -0.00139 -0.00203 2.90637 R38 2.07766 -0.00002 0.00022 -0.00035 -0.00013 2.07753 R39 2.92172 0.00061 0.00053 -0.00008 0.00045 2.92217 R40 2.07228 -0.00038 0.00002 -0.00079 -0.00077 2.07152 R41 2.06271 -0.00027 -0.00031 -0.00001 -0.00033 2.06238 R42 2.75014 -0.00018 -0.00039 0.00027 -0.00013 2.75001 R43 2.54962 0.00003 0.00003 -0.00002 0.00000 2.54963 R44 2.04900 0.00014 -0.00008 0.00034 0.00026 2.04927 R45 2.04346 0.00017 -0.00000 0.00027 0.00027 2.04373 A1 1.83156 0.00125 0.00224 0.00352 0.00576 1.83732 A2 1.79547 -0.00010 -0.00009 -0.00100 -0.00109 1.79438 A3 1.99366 0.00032 0.00063 -0.00013 0.00049 1.99414 A4 1.83588 -0.00093 0.00095 -0.00157 -0.00062 1.83527 A5 1.90998 -0.00005 -0.00334 0.00255 -0.00080 1.90918 A6 2.07590 -0.00035 0.00011 -0.00285 -0.00275 2.07316 A7 1.72332 0.00076 0.00126 0.00113 0.00239 1.72571 A8 1.78783 -0.00037 -0.00116 0.00094 -0.00022 1.78761 A9 1.96486 -0.00045 -0.00118 -0.00087 -0.00205 1.96281 A10 1.80498 -0.00083 -0.00074 -0.00259 -0.00333 1.80165 A11 2.05140 0.00047 0.00062 0.00118 0.00180 2.05320 A12 2.08103 0.00039 0.00105 0.00032 0.00136 2.08239 A13 1.81595 -0.00067 -0.00333 0.00187 -0.00146 1.81449 A14 1.81700 0.00083 0.00189 -0.00018 0.00172 1.81872 A15 1.90349 -0.00093 -0.00039 -0.00284 -0.00323 1.90027 A16 1.77358 -0.00058 -0.00014 -0.00105 -0.00119 1.77239 A17 2.08586 0.00025 0.00072 -0.00044 0.00028 2.08615 A18 2.03821 0.00107 0.00098 0.00275 0.00374 2.04195 A19 2.14634 -0.00140 -0.00214 -0.00025 -0.00239 2.14396 A20 2.00451 -0.00464 -0.00727 -0.00247 -0.00974 1.99477 A21 2.10036 0.00007 0.00032 -0.00029 0.00003 2.10038 A22 1.89853 0.00035 -0.00005 0.00136 0.00131 1.89984 A23 1.93489 -0.00047 0.00222 -0.00481 -0.00259 1.93230 A24 1.91934 -0.00020 -0.00258 0.00146 -0.00112 1.91822 A25 1.94071 -0.00014 0.00075 -0.00153 -0.00078 1.93993 A26 1.84141 -0.00015 -0.00017 -0.00139 -0.00156 1.83985 A27 1.89517 -0.00031 -0.00073 -0.00043 -0.00116 1.89401 A28 1.92876 0.00024 -0.00032 0.00112 0.00082 1.92958 A29 2.07934 -0.00047 0.00000 0.00021 0.00021 2.07955 A30 2.08835 0.00032 0.00003 -0.00038 -0.00035 2.08800 A31 2.10632 0.00016 -0.00002 0.00016 0.00014 2.10646 A32 2.24789 -0.00006 0.00000 -0.00006 -0.00005 2.24783 A33 2.00802 0.00005 0.00019 -0.00013 0.00006 2.00808 A34 2.02717 0.00001 -0.00018 0.00016 -0.00001 2.02715 A35 1.89711 -0.00003 0.00067 -0.00091 -0.00024 1.89687 A36 1.91043 0.00027 0.00007 0.00167 0.00174 1.91217 A37 1.89469 -0.00007 -0.00062 -0.00022 -0.00084 1.89385 A38 1.92397 -0.00035 -0.00046 -0.00142 -0.00188 1.92209 A39 1.91818 0.00010 -0.00029 0.00110 0.00081 1.91899 A40 1.91906 0.00009 0.00063 -0.00021 0.00042 1.91948 A41 1.90385 -0.00009 -0.00107 0.00034 -0.00073 1.90312 A42 1.88301 -0.00025 -0.00064 -0.00021 -0.00085 1.88216 A43 1.92430 0.00012 0.00034 0.00100 0.00134 1.92564 A44 2.03269 0.00033 0.00053 0.00159 0.00212 2.03480 A45 1.84737 -0.00017 0.00071 -0.00242 -0.00170 1.84567 A46 1.87136 0.00007 0.00020 -0.00029 -0.00008 1.87128 A47 1.91405 0.00015 -0.00004 -0.00068 -0.00072 1.91333 A48 1.84567 0.00018 0.00002 0.00031 0.00035 1.84602 A49 1.92496 -0.00010 0.00148 -0.00078 0.00069 1.92565 A50 1.96824 -0.00067 -0.00108 -0.00194 -0.00303 1.96521 A51 1.91480 0.00009 -0.00023 0.00081 0.00059 1.91539 A52 1.89507 0.00034 -0.00009 0.00225 0.00216 1.89723 A53 1.87626 0.00028 -0.00007 -0.00150 -0.00157 1.87469 A54 1.92416 -0.00045 -0.00084 -0.00420 -0.00504 1.91912 A55 1.93490 0.00015 0.00079 0.00210 0.00289 1.93779 A56 1.80808 -0.00006 -0.00026 0.00017 -0.00010 1.80798 A57 1.95050 0.00005 -0.00009 0.00251 0.00242 1.95292 A58 1.96439 0.00003 0.00037 0.00060 0.00096 1.96535 A59 1.90531 -0.00017 -0.00106 0.00007 -0.00100 1.90431 A60 1.95493 0.00019 0.00033 -0.00130 -0.00097 1.95397 A61 1.95136 -0.00003 -0.00014 0.00050 0.00036 1.95172 A62 1.79308 -0.00015 -0.00081 -0.00039 -0.00118 1.79190 A63 1.93329 0.00020 0.00084 0.00150 0.00234 1.93563 A64 1.91988 -0.00005 0.00078 -0.00041 0.00037 1.92025 A65 2.14778 -0.00010 -0.00002 0.00018 0.00016 2.14795 A66 2.14160 -0.00004 0.00002 -0.00035 -0.00033 2.14127 A67 1.99364 0.00014 -0.00000 0.00018 0.00018 1.99382 A68 2.10161 -0.00002 -0.00012 0.00001 -0.00011 2.10150 A69 2.21752 0.00013 0.00007 0.00025 0.00033 2.21785 A70 1.96406 -0.00011 0.00005 -0.00027 -0.00022 1.96384 A71 2.15780 -0.00006 -0.00011 0.00012 0.00000 2.15781 A72 1.99845 -0.00003 -0.00003 -0.00014 -0.00018 1.99828 A73 2.12687 0.00009 0.00015 0.00003 0.00018 2.12705 A74 2.09529 -0.00007 0.00003 -0.00004 -0.00001 2.09527 A75 2.06620 0.00005 0.00020 -0.00007 0.00013 2.06633 A76 2.12167 0.00001 -0.00022 0.00011 -0.00012 2.12155 D1 -1.73513 -0.00041 0.02197 -0.02525 -0.00328 -1.73841 D2 2.63127 0.00022 0.02020 -0.02437 -0.00416 2.62711 D3 0.35662 0.00054 0.01971 -0.01981 -0.00010 0.35652 D4 -3.11662 0.00018 -0.00796 -0.00640 -0.01435 -3.13097 D5 -1.22920 0.00019 -0.00685 -0.00677 -0.01362 -1.24282 D6 1.01993 -0.00091 -0.00817 -0.00973 -0.01792 1.00201 D7 2.75636 -0.00001 0.00141 0.00475 0.00616 2.76252 D8 0.84281 -0.00102 -0.00132 0.00182 0.00049 0.84331 D9 -1.30327 0.00008 0.00225 0.00168 0.00393 -1.29934 D10 -2.77100 0.00108 -0.00118 0.00732 0.00613 -2.76487 D11 -0.92234 0.00033 -0.00188 0.00512 0.00325 -0.91909 D12 1.33429 0.00027 -0.00212 0.00564 0.00351 1.33780 D13 -2.29812 0.00011 -0.00341 0.01708 0.01367 -2.28446 D14 2.15057 0.00046 -0.00238 0.01634 0.01396 2.16453 D15 -0.18256 0.00032 -0.00366 0.01738 0.01372 -0.16884 D16 0.88241 -0.00000 -0.01630 0.02011 0.00381 0.88623 D17 2.66740 0.00047 -0.01550 0.02087 0.00537 2.67277 D18 -1.29972 0.00065 -0.01446 0.02027 0.00581 -1.29391 D19 -1.36894 0.00065 0.00966 0.00485 0.01452 -1.35443 D20 3.06284 0.00122 0.01031 0.00542 0.01573 3.07856 D21 0.87530 -0.00004 0.00820 0.00382 0.01202 0.88732 D22 0.84697 -0.00094 -0.01575 -0.00741 -0.02315 0.82382 D23 2.73079 -0.00044 -0.01473 -0.00740 -0.02213 2.70866 D24 -1.28061 0.00067 -0.01297 -0.00491 -0.01788 -1.29850 D25 -1.75002 -0.00038 0.00328 -0.00122 0.00207 -1.74795 D26 2.65016 0.00028 0.00634 -0.00282 0.00352 2.65369 D27 0.34906 -0.00033 0.00478 -0.00333 0.00144 0.35050 D28 2.69945 -0.00013 -0.00421 -0.00291 -0.00712 2.69233 D29 0.59714 0.00016 -0.00410 -0.00163 -0.00572 0.59142 D30 -1.49773 -0.00007 -0.00453 -0.00223 -0.00677 -1.50449 D31 -2.35067 -0.00013 -0.00327 -0.01563 -0.01891 -2.36958 D32 -0.39115 -0.00027 -0.00402 -0.01828 -0.02230 -0.41345 D33 1.79594 -0.00046 -0.00360 -0.01905 -0.02265 1.77329 D34 -2.62408 -0.00026 -0.00404 -0.00608 -0.01011 -2.63419 D35 1.68525 -0.00008 -0.00262 -0.00494 -0.00756 1.67769 D36 -0.47880 -0.00014 -0.00379 -0.00380 -0.00759 -0.48640 D37 -2.38777 -0.00014 -0.00066 0.00644 0.00578 -2.38199 D38 -0.16448 0.00004 -0.00114 0.00851 0.00736 -0.15712 D39 1.87387 0.00004 -0.00109 0.00859 0.00750 1.88138 D40 2.57912 -0.00045 0.00153 -0.00878 -0.00725 2.57187 D41 0.45224 0.00016 0.00283 -0.00627 -0.00343 0.44881 D42 -1.59343 -0.00030 0.00217 -0.00870 -0.00654 -1.59996 D43 1.18396 -0.00013 0.00022 -0.00380 -0.00358 1.18039 D44 -0.95168 0.00004 0.00156 -0.00494 -0.00338 -0.95506 D45 -3.02893 -0.00012 0.00046 -0.00377 -0.00331 -3.03224 D46 -1.81351 -0.00020 0.00016 -0.00373 -0.00356 -1.81707 D47 2.33403 -0.00003 0.00150 -0.00487 -0.00337 2.33066 D48 0.25678 -0.00019 0.00041 -0.00370 -0.00330 0.25348 D49 0.10841 -0.00015 -0.00146 0.00127 -0.00019 0.10822 D50 -3.05228 -0.00001 -0.00137 0.00218 0.00080 -3.05148 D51 3.10436 -0.00006 -0.00140 0.00116 -0.00025 3.10412 D52 -0.05633 0.00007 -0.00131 0.00206 0.00075 -0.05559 D53 3.05032 -0.00002 0.00072 -0.00133 -0.00061 3.04971 D54 -0.10266 0.00003 0.00098 -0.00078 0.00020 -0.10246 D55 0.05511 -0.00004 0.00067 -0.00126 -0.00060 0.05451 D56 -3.09786 0.00001 0.00092 -0.00071 0.00021 -3.09765 D57 -3.13066 0.00008 0.00095 -0.00024 0.00071 -3.12995 D58 0.02995 -0.00005 0.00086 -0.00115 -0.00028 0.02967 D59 -0.00554 0.00007 0.00241 -0.00265 -0.00023 -0.00578 D60 -3.12811 -0.00006 0.00233 -0.00355 -0.00123 -3.12934 D61 3.14159 -0.00001 -0.00004 -0.00120 -0.00124 3.14035 D62 0.00177 -0.00001 0.00027 -0.00060 -0.00034 0.00144 D63 0.01662 -0.00000 -0.00152 0.00123 -0.00029 0.01633 D64 -3.12320 0.00000 -0.00121 0.00182 0.00061 -3.12258 D65 1.22409 -0.00001 -0.00061 0.00683 0.00621 1.23031 D66 -3.00734 -0.00009 -0.00128 0.00557 0.00430 -3.00303 D67 -0.89267 -0.00004 -0.00227 0.00771 0.00544 -0.88723 D68 -2.96518 0.00009 -0.00038 0.00746 0.00707 -2.95811 D69 -0.91343 0.00001 -0.00105 0.00620 0.00515 -0.90827 D70 1.20124 0.00006 -0.00205 0.00834 0.00629 1.20753 D71 -0.84719 0.00004 -0.00009 0.00700 0.00690 -0.84030 D72 1.20456 -0.00004 -0.00076 0.00574 0.00499 1.20955 D73 -2.96396 0.00001 -0.00175 0.00788 0.00612 -2.95784 D74 1.85034 -0.00042 -0.00191 -0.01227 -0.01417 1.83616 D75 -0.18675 -0.00000 -0.00080 -0.00695 -0.00775 -0.19450 D76 -2.30596 -0.00002 -0.00103 -0.00910 -0.01013 -2.31609 D77 -2.28634 -0.00050 -0.00346 -0.01086 -0.01432 -2.30067 D78 1.95976 -0.00008 -0.00236 -0.00555 -0.00791 1.95185 D79 -0.15945 -0.00010 -0.00259 -0.00769 -0.01028 -0.16973 D80 -0.22213 -0.00046 -0.00207 -0.01318 -0.01525 -0.23738 D81 -2.25921 -0.00005 -0.00097 -0.00786 -0.00883 -2.26805 D82 1.90476 -0.00007 -0.00120 -0.01001 -0.01121 1.89356 D83 -2.62192 -0.00010 -0.00266 0.00360 0.00094 -2.62097 D84 -0.54439 -0.00003 -0.00316 0.00193 -0.00123 -0.54563 D85 1.50524 -0.00008 -0.00231 0.00192 -0.00039 1.50485 D86 1.56962 -0.00003 -0.00201 0.00532 0.00330 1.57293 D87 -2.63604 0.00004 -0.00252 0.00365 0.00113 -2.63491 D88 -0.58640 -0.00001 -0.00167 0.00364 0.00197 -0.58443 D89 -0.55623 0.00006 -0.00096 0.00398 0.00303 -0.55320 D90 1.52130 0.00013 -0.00146 0.00231 0.00085 1.52215 D91 -2.71225 0.00008 -0.00061 0.00230 0.00170 -2.71056 D92 0.47225 -0.00024 0.00122 0.00599 0.00721 0.47946 D93 -1.57025 -0.00004 0.00277 0.00673 0.00950 -1.56076 D94 2.65380 -0.00017 0.00188 0.00538 0.00726 2.66106 D95 2.47537 -0.00014 0.00065 0.00252 0.00318 2.47855 D96 0.43287 0.00005 0.00219 0.00326 0.00546 0.43833 D97 -1.62626 -0.00007 0.00130 0.00192 0.00322 -1.62305 D98 -1.69796 -0.00011 0.00056 0.00598 0.00654 -1.69141 D99 2.54272 0.00009 0.00211 0.00671 0.00883 2.55155 D100 0.48359 -0.00004 0.00122 0.00537 0.00658 0.49018 D101 3.13537 0.00006 -0.00066 0.00216 0.00150 3.13687 D102 -0.01458 0.00006 0.00009 0.00186 0.00195 -0.01263 D103 -0.00814 0.00005 -0.00100 0.00152 0.00053 -0.00761 D104 3.12510 0.00005 -0.00024 0.00122 0.00097 3.12607 D105 -0.01982 -0.00002 0.00059 -0.00068 -0.00009 -0.01991 D106 3.13040 -0.00002 -0.00019 -0.00036 -0.00055 3.12985 D107 3.13397 -0.00008 0.00031 -0.00127 -0.00096 3.13301 D108 0.00100 -0.00008 -0.00046 -0.00095 -0.00142 -0.00041 Item Value Threshold Converged? Maximum Force 0.004639 0.002500 NO RMS Force 0.000541 0.001667 YES Maximum Displacement 0.110243 0.010000 NO RMS Displacement 0.022649 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.873040 0.000000 3 P 2.764131 5.208630 0.000000 4 O 1.587633 1.683651 4.088362 0.000000 5 O 1.637039 3.719674 1.653364 2.563106 0.000000 6 O 3.987712 1.585897 6.487543 2.484697 4.913313 7 O 1.583863 4.040199 3.253227 2.478770 2.558136 8 O 3.166056 1.594948 5.602699 2.556146 4.399989 9 O 3.310116 5.325779 1.587697 4.630996 2.553662 10 O 4.070749 6.146908 1.589456 5.108787 2.559247 11 O 8.720805 6.874712 10.859179 7.181605 9.239623 12 O 7.493118 5.466123 9.316274 5.971061 7.690685 13 O 6.677140 4.493995 9.210493 5.150180 7.608291 14 O 1.496695 3.154641 3.145036 2.590953 2.558658 15 O 3.528417 1.473038 5.207192 2.626697 3.779010 16 O 3.072797 5.885819 1.488168 4.520327 2.557419 17 O 8.901425 6.196177 11.296782 7.392777 9.692757 18 O 11.877480 9.463435 14.553170 10.554624 13.063955 19 N 8.944463 6.639263 11.525463 7.448293 9.931844 20 N 10.227060 7.655459 12.811323 8.802599 11.258498 21 C 5.239546 2.636446 7.525748 3.704067 5.905198 22 C 8.025217 5.879409 10.511340 6.487979 8.896002 23 C 6.097110 3.866197 8.414347 4.511007 6.769563 24 C 8.459418 6.259043 10.722149 6.877601 9.074339 25 C 7.419135 5.098327 9.549109 5.837911 7.896436 26 C 9.246296 6.677563 11.776868 7.756568 10.184868 27 C 10.926847 8.528362 13.597204 9.554849 12.076560 28 C 9.624930 7.521597 12.286846 8.205904 10.740458 29 C 10.565500 8.399195 13.269535 9.198161 11.753101 30 H 2.122269 4.867976 2.778833 3.325915 2.615958 31 H 2.706053 2.151205 4.943144 2.636845 3.954720 32 H 4.525658 6.732136 2.141740 5.533079 3.067147 33 H 2.870714 4.728079 2.134240 4.178679 2.608502 34 H 8.476117 6.705447 10.440819 6.955362 8.830337 35 H 8.194581 6.074648 9.897050 6.698717 8.292199 36 H 10.607359 7.927733 13.130834 9.207533 11.594445 37 H 5.229500 2.730340 7.211679 3.757772 5.594775 38 H 5.885148 3.085999 8.209321 4.436620 6.638485 39 H 8.269193 6.418782 10.756695 6.782488 9.173538 40 H 5.709410 3.931261 7.931388 4.153602 6.298981 41 H 9.429336 7.089581 11.679945 7.842620 10.027467 42 H 7.782463 5.219626 9.891049 6.226431 8.252692 43 H 9.513568 7.661596 12.160419 8.128152 10.637608 44 H 11.203434 9.189973 13.934770 9.894498 12.456011 6 7 8 9 10 6 O 0.000000 7 O 4.740857 0.000000 8 O 2.493273 4.235143 0.000000 9 O 6.803939 4.202238 5.440685 0.000000 10 O 7.381917 4.560653 6.801592 2.461251 0.000000 11 O 5.426860 8.897553 7.887078 11.606623 11.323842 12 O 4.384073 8.052510 6.774559 9.924165 9.581638 13 O 2.915554 7.030270 5.074045 9.676160 10.030924 14 O 4.495971 2.651707 2.783319 2.957457 4.585459 15 O 2.617706 4.928539 2.648417 5.144878 5.844146 16 O 7.000475 2.815150 6.106194 2.657883 2.624572 17 O 4.923006 9.598476 6.643936 11.471741 12.002205 18 O 8.205604 12.299339 9.241920 14.635829 15.563931 19 N 5.116962 9.269998 6.978080 11.914524 12.362958 20 N 6.352279 10.768567 7.710829 12.941951 13.695586 21 C 1.452201 6.056792 3.655804 7.817838 8.219920 22 C 4.305260 8.291622 6.484101 11.036898 11.262749 23 C 2.408204 6.604714 4.852513 8.917933 9.065761 24 C 4.783761 8.830861 7.154111 11.289225 11.270593 25 C 3.790831 7.995609 6.165075 10.038472 10.026153 26 C 5.294074 9.786319 6.960658 12.002157 12.586154 27 C 7.191207 11.318080 8.434538 13.763699 14.571582 28 C 6.005079 9.783966 7.672012 12.705294 13.221296 29 C 6.960281 10.764741 8.359791 13.583254 14.265905 30 H 5.683919 0.990642 5.023362 3.849853 4.089999 31 H 3.330615 3.842368 0.985748 4.651037 6.234073 32 H 7.847692 4.714382 7.442552 3.291436 0.972334 33 H 6.232300 3.908490 4.628775 0.984683 3.304983 34 H 5.379561 8.707757 7.872206 11.220250 10.785159 35 H 5.096619 8.852998 7.389408 10.436056 10.067215 36 H 6.745799 11.270626 7.946690 13.155792 13.988670 37 H 2.089844 6.187664 4.030251 7.495477 7.720739 38 H 2.076827 6.790828 3.733595 8.325029 8.960111 39 H 4.837413 8.328558 7.003224 11.402217 11.528179 40 H 2.584228 6.035072 5.056519 8.613468 8.533187 41 H 5.649224 9.868828 7.932409 12.181037 12.200676 42 H 4.041185 8.527222 6.192135 10.221339 10.365753 43 H 6.120675 9.502771 7.857175 12.696791 13.099750 44 H 7.764606 11.289573 9.058682 14.274546 14.984758 11 12 13 14 15 11 O 0.000000 12 O 2.639216 0.000000 13 O 3.223885 3.556329 0.000000 14 O 9.674744 8.400926 7.284469 0.000000 15 O 7.316238 5.430676 5.291570 3.716729 0.000000 16 O 11.229461 9.984293 9.565454 3.529606 6.202949 17 O 4.321758 4.294418 3.037766 9.225771 6.475562 18 O 7.483522 8.556622 6.061978 11.939438 10.139864 19 N 3.578477 4.793543 2.348957 9.420644 7.344016 20 N 5.627642 6.351785 4.180565 10.411219 8.192468 21 C 4.560663 3.233746 2.403185 5.763256 3.011053 22 C 2.389614 3.621696 1.418721 8.689069 6.577481 23 C 3.096010 2.415747 1.428486 6.832225 4.387154 24 C 1.415963 2.464658 2.398305 9.231796 6.657942 25 C 2.427107 1.426267 2.366447 8.163566 5.282012 26 C 4.378151 4.988786 2.977801 9.570398 7.184666 27 C 6.297010 7.420564 4.895848 11.095323 9.229263 28 C 4.419381 6.026011 3.294986 10.070613 8.388286 29 C 5.680443 7.196093 4.440202 10.867588 9.257433 30 H 9.787700 8.886294 8.010827 2.971335 5.607871 31 H 8.741042 7.567537 5.998097 1.944195 2.992208 32 H 11.477978 9.842438 10.370733 5.219171 6.526149 33 H 11.261082 9.660743 9.120031 2.147934 4.678861 34 H 0.976655 1.981714 3.641771 9.495439 6.998001 35 H 3.186253 0.968888 4.295592 9.047316 5.844355 36 H 6.321252 6.744503 4.859947 10.696363 8.327089 37 H 4.887478 2.975517 3.344437 5.811425 2.576438 38 H 5.005805 3.821730 2.571275 6.170514 3.375095 39 H 2.332256 4.167741 2.071158 9.029389 7.242799 40 H 3.035400 2.463726 2.083397 6.649656 4.526047 41 H 2.078577 3.057929 3.230629 10.133349 7.384546 42 H 3.319504 2.093494 2.847198 8.365817 5.226880 43 H 4.241989 6.138394 3.417429 10.067674 8.627355 44 H 6.439255 8.136030 5.291540 11.494418 10.134332 16 17 18 19 20 16 O 0.000000 17 O 11.910614 0.000000 18 O 14.887792 4.569495 0.000000 19 N 11.865508 2.308801 4.061817 0.000000 20 N 13.267844 2.284242 2.286757 2.335676 0.000000 21 C 8.179621 3.800158 7.646864 4.411537 5.576109 22 C 10.844917 2.797402 5.523499 1.465640 3.690548 23 C 8.917333 3.445188 7.227623 3.485463 5.154373 24 C 11.190006 2.912410 6.426444 2.563591 4.401150 25 C 10.161589 2.969146 7.180956 3.468359 4.975637 26 C 12.258516 1.222507 3.591737 1.402009 1.379192 27 C 13.926915 3.619350 1.218531 2.846403 1.414219 28 C 12.487889 3.550121 3.576405 1.383590 2.676117 29 C 13.470846 4.070779 2.395940 2.408850 2.386251 30 H 1.975737 10.565161 13.276470 10.257286 11.754438 31 H 5.417829 7.625549 10.149419 7.938382 8.674847 32 H 2.676616 12.481045 16.043424 12.716970 14.174012 33 H 2.990896 10.874647 13.865572 11.304062 12.242611 34 H 10.879933 4.738861 8.286513 4.363080 6.316647 35 H 10.659127 4.413437 8.791173 5.247379 6.555218 36 H 13.672773 2.471339 2.481927 3.242220 1.014189 37 H 8.019379 4.378192 8.520728 5.269269 6.368378 38 H 8.899214 3.148736 6.910727 4.124847 4.855269 39 H 10.956196 3.842174 5.923937 2.053492 4.388233 40 H 8.343892 4.486817 8.098477 4.210429 6.104227 41 H 12.202512 2.645582 6.034875 2.635694 4.031964 42 H 10.609070 2.346572 6.849796 3.583650 4.572269 43 H 12.253045 4.386251 4.508402 2.081917 3.757802 44 H 14.042066 5.152153 2.704184 3.389691 3.376855 21 22 23 24 25 21 C 0.000000 22 C 3.591925 0.000000 23 C 1.511425 2.340211 0.000000 24 C 3.734427 1.547284 2.408256 0.000000 25 C 2.536987 2.430979 1.537984 1.546346 0.000000 26 C 4.400162 2.472956 3.839391 3.086767 3.604917 27 C 6.604541 4.307801 6.077907 5.252482 6.046391 28 C 5.537942 2.463281 4.605118 3.705614 4.759431 29 C 6.515150 3.726819 5.758429 4.878724 5.875246 30 H 6.976530 9.262906 7.546204 9.766168 8.905938 31 H 4.539928 7.413946 5.731380 8.071637 7.053985 32 H 8.689926 11.554236 9.406560 11.541614 10.359418 33 H 7.309009 10.509006 8.460750 10.859700 9.640562 34 H 4.465796 3.103492 3.110319 1.921980 2.312489 35 H 3.830147 4.242752 3.208750 2.920284 1.962345 36 H 5.900402 4.490448 5.674563 5.019064 5.402668 37 H 1.093361 4.376184 2.148756 4.168288 2.724064 38 H 1.093602 3.663828 2.146695 3.926571 2.858225 39 H 4.350117 1.094498 2.995669 2.143478 3.219236 40 H 2.148418 2.870020 1.099381 2.859900 2.158337 41 H 4.484366 2.204696 3.333515 1.096201 2.212698 42 H 2.627630 2.947737 2.180425 2.176671 1.091367 43 H 5.799989 2.576479 4.720572 3.859519 5.002617 44 H 7.439665 4.587609 6.656670 5.783674 6.847974 26 27 28 29 30 26 C 0.000000 27 C 2.519144 0.000000 28 C 2.420776 2.429915 0.000000 29 C 2.848380 1.455244 1.349204 0.000000 30 H 10.771831 12.302892 10.764833 11.744459 0.000000 31 H 7.943489 9.367509 8.594400 9.273472 4.499720 32 H 13.029319 15.017544 13.541784 14.631282 4.150148 33 H 11.363356 13.030084 12.057323 12.877937 3.715203 34 H 5.008479 7.104346 5.312921 6.572184 9.558471 35 H 5.244881 7.707368 6.532073 7.622501 9.666086 36 H 2.028656 2.071886 3.690186 3.306406 12.246425 37 H 5.163576 7.491617 6.474829 7.467951 7.035051 38 H 3.813483 5.952884 5.269409 6.072254 7.714648 39 H 3.339800 4.716119 2.467830 3.816618 9.282155 40 H 4.788913 6.919724 5.179073 6.423374 6.946234 41 H 2.849611 4.935082 3.765568 4.750277 10.808653 42 H 3.283925 5.802684 4.959255 5.898954 9.437772 43 H 3.361680 3.432209 1.084426 2.131055 10.464562 44 H 3.929782 2.187259 2.125376 1.081494 12.253864 31 32 33 34 35 31 H 0.000000 32 H 6.905809 0.000000 33 H 3.781201 4.112230 0.000000 34 H 8.685721 10.921077 10.943953 0.000000 35 H 8.182839 10.355760 10.196375 2.516483 0.000000 36 H 8.900116 14.519430 12.445517 6.927361 6.834412 37 H 4.799382 8.206791 7.086964 4.578833 3.426311 38 H 4.679816 9.501073 7.735819 5.035604 4.255791 39 H 7.884241 11.740313 10.897219 3.171430 4.868402 40 H 5.832359 8.777288 8.236325 2.898158 3.402234 41 H 8.876246 12.500884 11.737515 2.569289 3.194245 42 H 7.105820 10.783009 9.785260 3.249120 2.191646 43 H 8.736619 13.349021 12.081657 5.167478 6.744836 44 H 9.934554 15.322791 13.553338 7.367822 8.598915 36 37 38 39 40 36 H 0.000000 37 H 6.601431 0.000000 38 H 5.055749 1.791218 0.000000 39 H 5.285703 5.135561 4.572921 0.000000 40 H 6.693564 2.544208 3.050957 3.172018 0.000000 41 H 4.556183 4.860496 4.472121 2.828517 3.909418 42 H 4.810936 2.730282 2.565717 3.917362 3.041537 43 H 4.771370 6.740481 5.720396 2.108442 5.074206 44 H 4.219458 8.423643 7.035907 4.478798 7.235711 41 42 43 44 41 H 0.000000 42 H 2.393044 0.000000 43 H 4.106800 5.415921 0.000000 44 H 5.684568 6.937996 2.487768 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.900714 -0.661689 0.613333 2 15 0 -1.425626 -0.591458 -0.843844 3 15 0 -6.489367 0.167390 0.111410 4 8 0 -2.422756 -0.113067 0.425626 5 8 0 -4.874630 0.508247 0.011140 6 8 0 -0.021496 -0.228044 -0.202426 7 8 0 -4.101453 -0.600060 2.183215 8 8 0 -1.474516 -2.182129 -0.737863 9 8 0 -6.739765 -0.854451 -1.077673 10 8 0 -7.199641 1.477930 -0.440284 11 8 0 3.849662 3.284227 1.256648 12 8 0 2.152469 3.539717 -0.748276 13 8 0 2.702397 0.327843 0.676124 14 8 0 -4.173328 -1.950002 -0.098022 15 8 0 -1.784136 0.057863 -2.116515 16 8 0 -6.810086 -0.238267 1.506841 17 8 0 4.672152 0.176215 -1.631493 18 8 0 7.724231 -2.935866 -0.260343 19 7 0 5.022083 -0.040095 0.640361 20 7 0 6.190925 -1.360864 -0.890899 21 6 0 0.950887 0.544624 -0.954984 22 6 0 3.960096 0.914303 0.971132 23 6 0 1.852079 1.268718 0.018641 24 6 0 4.019652 2.289132 0.263753 25 6 0 2.792596 2.267162 -0.677011 26 6 0 5.246878 -0.373152 -0.702834 27 6 0 6.919730 -2.086292 0.079983 28 6 0 5.667463 -0.724231 1.655134 29 6 0 6.581852 -1.692629 1.439617 30 1 0 -5.071892 -0.581002 2.381342 31 1 0 -2.406537 -2.500165 -0.694398 32 1 0 -7.519180 2.036949 0.288295 33 1 0 -6.048850 -1.555980 -1.067962 34 1 0 3.221087 3.926993 0.875073 35 1 0 2.483543 4.007406 -1.529557 36 1 0 6.371417 -1.603758 -1.858889 37 1 0 0.431493 1.264304 -1.593522 38 1 0 1.540198 -0.142332 -1.568800 39 1 0 4.050825 1.098896 2.046130 40 1 0 1.242831 1.812440 0.754727 41 1 0 4.962727 2.430095 -0.276984 42 1 0 3.084814 1.904135 -1.663875 43 1 0 5.387730 -0.413285 2.655655 44 1 0 7.074105 -2.198700 2.258890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3227930 0.0459249 0.0435721 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3628.5885683041 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17337053 A.U. after 11 cycles Convg = 0.5928D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001379204 RMS 0.000293153 Step number 35 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 8.82D-02 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00259 0.00273 0.00426 0.00490 0.00602 Eigenvalues --- 0.00766 0.01185 0.01327 0.01969 0.02377 Eigenvalues --- 0.02468 0.02579 0.02603 0.02612 0.02667 Eigenvalues --- 0.02791 0.02801 0.02825 0.03368 0.03573 Eigenvalues --- 0.03885 0.04229 0.04598 0.04956 0.05284 Eigenvalues --- 0.05374 0.05419 0.05452 0.05510 0.05556 Eigenvalues --- 0.05726 0.05769 0.05997 0.06581 0.06632 Eigenvalues --- 0.06892 0.07715 0.08271 0.08857 0.11233 Eigenvalues --- 0.11656 0.13366 0.13867 0.14258 0.14642 Eigenvalues --- 0.15112 0.15238 0.15449 0.15570 0.15769 Eigenvalues --- 0.15915 0.15949 0.16000 0.16006 0.16086 Eigenvalues --- 0.16137 0.16547 0.16801 0.17233 0.17553 Eigenvalues --- 0.17918 0.18385 0.19072 0.20634 0.20742 Eigenvalues --- 0.21619 0.21908 0.22085 0.22382 0.22463 Eigenvalues --- 0.22950 0.23528 0.23645 0.24341 0.24690 Eigenvalues --- 0.25025 0.25331 0.26597 0.27037 0.28060 Eigenvalues --- 0.28736 0.32073 0.33682 0.33816 0.33990 Eigenvalues --- 0.34311 0.34352 0.34881 0.35816 0.37535 Eigenvalues --- 0.37947 0.39619 0.41591 0.42606 0.46080 Eigenvalues --- 0.48485 0.48516 0.49091 0.51023 0.51261 Eigenvalues --- 0.51519 0.53090 0.55311 0.55916 0.58453 Eigenvalues --- 0.61063 0.61344 0.62417 0.65758 0.76253 Eigenvalues --- 0.76841 0.77462 0.78008 0.90190 0.91049 Eigenvalues --- 0.92827 0.94270 0.94838 0.95480 0.97413 Eigenvalues --- 0.98358 0.99647 1.00007 1.00202 1.01076 Eigenvalues --- 1.036951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.225 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.74324 -0.58258 -0.08742 -0.22093 0.04407 DIIS coeff's: 0.10363 Cosine: 0.988 > 0.500 Length: 0.961 GDIIS step was calculated using 6 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.03876005 RMS(Int)= 0.00049101 Iteration 2 RMS(Cart)= 0.00082760 RMS(Int)= 0.00001240 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001240 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00019 -0.00036 -0.00072 -0.00025 -0.00097 2.99922 R2 3.09356 -0.00133 -0.00173 -0.00280 -0.00453 3.08902 R3 2.99307 0.00045 0.00073 0.00033 0.00106 2.99413 R4 2.82834 -0.00030 0.00063 0.00055 0.00117 2.82952 R5 3.18164 0.00128 0.00223 0.00222 0.00444 3.18608 R6 2.99691 0.00061 0.00066 0.00033 0.00100 2.99791 R7 3.01401 -0.00070 -0.00062 -0.00107 -0.00169 3.01233 R8 2.78364 -0.00001 0.00040 0.00025 0.00064 2.78428 R9 3.12440 -0.00084 0.00188 0.00070 0.00258 3.12698 R10 3.00031 -0.00049 -0.00056 -0.00198 -0.00254 2.99777 R11 3.00364 0.00051 0.00048 0.00031 0.00079 3.00443 R12 2.81223 -0.00040 0.00003 -0.00024 -0.00021 2.81202 R13 2.74426 0.00030 0.00114 0.00065 0.00179 2.74605 R14 1.87204 -0.00063 0.00021 -0.00046 -0.00024 1.87180 R15 1.86279 0.00048 0.00160 0.00143 0.00303 1.86583 R16 1.86078 -0.00084 -0.00025 -0.00026 -0.00051 1.86027 R17 1.83745 0.00006 0.00032 0.00040 0.00072 1.83816 R18 2.67578 -0.00028 -0.00035 -0.00115 -0.00149 2.67429 R19 1.84561 0.00023 -0.00011 0.00044 0.00033 1.84594 R20 2.69525 0.00050 -0.00026 0.00165 0.00139 2.69665 R21 1.83093 0.00036 0.00073 0.00040 0.00112 1.83206 R22 2.68099 -0.00029 -0.00112 -0.00265 -0.00379 2.67721 R23 2.69945 -0.00008 0.00086 0.00133 0.00218 2.70163 R24 2.31020 0.00045 0.00030 0.00044 0.00074 2.31094 R25 2.30269 0.00005 0.00004 0.00000 0.00005 2.30274 R26 2.76966 0.00055 0.00134 0.00281 0.00415 2.77381 R27 2.64941 -0.00077 -0.00094 -0.00159 -0.00254 2.64687 R28 2.61461 -0.00006 -0.00029 -0.00018 -0.00047 2.61413 R29 2.60629 -0.00012 -0.00006 0.00011 0.00005 2.60634 R30 2.67249 0.00003 0.00014 0.00004 0.00018 2.67267 R31 1.91654 0.00006 0.00017 0.00019 0.00037 1.91691 R32 2.85618 0.00034 -0.00019 0.00135 0.00115 2.85733 R33 2.06615 0.00002 -0.00007 0.00015 0.00008 2.06623 R34 2.06661 -0.00006 -0.00004 -0.00041 -0.00045 2.06615 R35 2.92394 -0.00002 -0.00025 -0.00108 -0.00132 2.92262 R36 2.06830 -0.00001 0.00022 0.00011 0.00034 2.06864 R37 2.90637 -0.00041 -0.00175 -0.00067 -0.00241 2.90395 R38 2.07753 -0.00011 -0.00022 -0.00067 -0.00090 2.07663 R39 2.92217 0.00086 0.00054 0.00283 0.00340 2.92557 R40 2.07152 0.00004 -0.00067 0.00063 -0.00004 2.07148 R41 2.06238 -0.00025 -0.00008 -0.00102 -0.00110 2.06129 R42 2.75001 -0.00014 -0.00007 0.00016 0.00010 2.75011 R43 2.54963 0.00004 0.00001 0.00009 0.00010 2.54972 R44 2.04927 0.00004 0.00022 0.00023 0.00045 2.04972 R45 2.04373 0.00007 0.00020 0.00022 0.00042 2.04415 A1 1.83732 0.00025 0.00490 0.00091 0.00580 1.84312 A2 1.79438 0.00005 -0.00143 0.00118 -0.00025 1.79413 A3 1.99414 0.00014 0.00080 -0.00157 -0.00078 1.99337 A4 1.83527 -0.00022 0.00023 -0.00067 -0.00045 1.83482 A5 1.90918 -0.00016 -0.00160 0.00081 -0.00080 1.90838 A6 2.07316 -0.00005 -0.00201 -0.00045 -0.00247 2.07069 A7 1.72571 0.00048 0.00121 0.00355 0.00476 1.73047 A8 1.78761 -0.00018 -0.00006 -0.00130 -0.00136 1.78626 A9 1.96281 -0.00047 -0.00127 -0.00396 -0.00524 1.95757 A10 1.80165 -0.00052 -0.00199 -0.00374 -0.00572 1.79592 A11 2.05320 0.00030 0.00110 0.00251 0.00362 2.05682 A12 2.08239 0.00037 0.00092 0.00273 0.00365 2.08604 A13 1.81449 -0.00018 -0.00054 0.00065 0.00010 1.81459 A14 1.81872 0.00002 0.00120 -0.00217 -0.00097 1.81775 A15 1.90027 -0.00027 -0.00240 -0.00223 -0.00462 1.89565 A16 1.77239 -0.00002 -0.00049 0.00068 0.00018 1.77257 A17 2.08615 0.00017 0.00012 0.00081 0.00092 2.08707 A18 2.04195 0.00024 0.00213 0.00187 0.00400 2.04595 A19 2.14396 -0.00070 -0.00209 -0.00319 -0.00528 2.13868 A20 1.99477 -0.00138 -0.01061 0.00233 -0.00829 1.98648 A21 2.10038 0.00007 0.00014 0.00102 0.00116 2.10154 A22 1.89984 -0.00014 0.00011 -0.00008 0.00003 1.89987 A23 1.93230 0.00001 -0.00282 -0.00215 -0.00497 1.92733 A24 1.91822 -0.00044 0.00042 -0.00388 -0.00346 1.91476 A25 1.93993 0.00012 -0.00111 0.00107 -0.00004 1.93989 A26 1.83985 0.00012 -0.00092 -0.00010 -0.00102 1.83883 A27 1.89401 -0.00016 -0.00090 -0.00030 -0.00120 1.89280 A28 1.92958 0.00033 0.00042 0.00378 0.00409 1.93367 A29 2.07955 -0.00036 0.00014 -0.00029 -0.00014 2.07941 A30 2.08800 0.00029 -0.00025 0.00081 0.00056 2.08856 A31 2.10646 0.00008 0.00013 0.00021 0.00034 2.10680 A32 2.24783 -0.00005 -0.00006 -0.00023 -0.00029 2.24754 A33 2.00808 0.00005 -0.00002 0.00012 0.00009 2.00817 A34 2.02715 0.00001 0.00006 0.00009 0.00015 2.02730 A35 1.89687 0.00015 -0.00043 0.00065 0.00022 1.89709 A36 1.91217 0.00002 0.00145 0.00049 0.00193 1.91410 A37 1.89385 -0.00008 -0.00055 -0.00078 -0.00133 1.89253 A38 1.92209 -0.00012 -0.00140 -0.00013 -0.00153 1.92056 A39 1.91899 -0.00004 0.00082 -0.00015 0.00067 1.91966 A40 1.91948 0.00007 0.00013 -0.00008 0.00005 1.91954 A41 1.90312 0.00011 -0.00015 0.00184 0.00171 1.90483 A42 1.88216 -0.00017 -0.00050 -0.00036 -0.00090 1.88126 A43 1.92564 0.00004 0.00086 0.00022 0.00110 1.92673 A44 2.03480 0.00000 0.00229 -0.00137 0.00094 2.03575 A45 1.84567 -0.00007 -0.00182 -0.00204 -0.00386 1.84181 A46 1.87128 0.00010 -0.00069 0.00173 0.00105 1.87233 A47 1.91333 0.00019 -0.00044 0.00074 0.00031 1.91363 A48 1.84602 0.00005 0.00025 0.00180 0.00199 1.84801 A49 1.92565 -0.00011 -0.00015 -0.00240 -0.00253 1.92312 A50 1.96521 -0.00033 -0.00215 -0.00118 -0.00330 1.96191 A51 1.91539 -0.00002 0.00064 -0.00093 -0.00030 1.91509 A52 1.89723 0.00022 0.00185 0.00200 0.00385 1.90108 A53 1.87469 -0.00002 -0.00118 -0.00242 -0.00361 1.87108 A54 1.91912 0.00002 -0.00352 -0.00003 -0.00355 1.91557 A55 1.93779 0.00004 0.00157 0.00143 0.00300 1.94079 A56 1.80798 -0.00002 -0.00020 0.00110 0.00088 1.80886 A57 1.95292 0.00000 0.00233 -0.00029 0.00205 1.95497 A58 1.96535 -0.00002 0.00071 0.00005 0.00076 1.96611 A59 1.90431 -0.00007 -0.00108 0.00122 0.00015 1.90446 A60 1.95397 0.00029 -0.00035 0.00129 0.00095 1.95491 A61 1.95172 -0.00016 -0.00002 -0.00209 -0.00212 1.94960 A62 1.79190 -0.00018 -0.00088 0.00043 -0.00049 1.79140 A63 1.93563 0.00010 0.00180 -0.00084 0.00096 1.93659 A64 1.92025 0.00002 0.00050 0.00023 0.00074 1.92099 A65 2.14795 -0.00010 0.00019 -0.00011 0.00009 2.14803 A66 2.14127 -0.00002 -0.00035 -0.00035 -0.00070 2.14058 A67 1.99382 0.00013 0.00017 0.00050 0.00066 1.99448 A68 2.10150 -0.00000 -0.00007 0.00012 0.00004 2.10154 A69 2.21785 0.00007 0.00024 0.00008 0.00033 2.21818 A70 1.96384 -0.00006 -0.00017 -0.00019 -0.00037 1.96347 A71 2.15781 -0.00004 0.00004 -0.00004 -0.00000 2.15780 A72 1.99828 0.00000 -0.00013 -0.00001 -0.00014 1.99814 A73 2.12705 0.00004 0.00009 0.00006 0.00016 2.12721 A74 2.09527 -0.00005 -0.00004 -0.00001 -0.00005 2.09522 A75 2.06633 0.00004 0.00009 -0.00013 -0.00003 2.06630 A76 2.12155 0.00001 -0.00005 0.00013 0.00008 2.12163 D1 -1.73841 -0.00003 0.00336 -0.02048 -0.01711 -1.75551 D2 2.62711 0.00010 0.00199 -0.02049 -0.01850 2.60860 D3 0.35652 0.00003 0.00516 -0.01977 -0.01461 0.34191 D4 -3.13097 0.00022 -0.02240 -0.00112 -0.02351 3.12871 D5 -1.24282 0.00029 -0.02205 0.00027 -0.02178 -1.26460 D6 1.00201 -0.00002 -0.02539 -0.00023 -0.02562 0.97639 D7 2.76252 -0.00022 0.00502 -0.00365 0.00137 2.76389 D8 0.84331 -0.00044 0.00014 -0.00485 -0.00470 0.83860 D9 -1.29934 -0.00002 0.00344 -0.00506 -0.00161 -1.30095 D10 -2.76487 0.00061 -0.00427 0.01238 0.00810 -2.75676 D11 -0.91909 0.00015 -0.00603 0.00913 0.00309 -0.91600 D12 1.33780 0.00019 -0.00571 0.00913 0.00343 1.34123 D13 -2.28446 0.00028 0.02113 0.01770 0.03882 -2.24564 D14 2.16453 0.00045 0.02129 0.01890 0.04020 2.20473 D15 -0.16884 0.00018 0.02096 0.01657 0.03755 -0.13129 D16 0.88623 0.00002 0.00722 0.01400 0.02122 0.90744 D17 2.67277 0.00033 0.00795 0.01636 0.02431 2.69707 D18 -1.29391 0.00055 0.00835 0.01853 0.02688 -1.26703 D19 -1.35443 0.00086 0.02684 0.02136 0.04820 -1.30623 D20 3.07856 0.00093 0.02715 0.02113 0.04829 3.12686 D21 0.88732 0.00078 0.02522 0.02144 0.04667 0.93398 D22 0.82382 -0.00007 -0.01890 -0.00845 -0.02735 0.79647 D23 2.70866 -0.00011 -0.01794 -0.01036 -0.02831 2.68036 D24 -1.29850 0.00033 -0.01539 -0.00657 -0.02195 -1.32045 D25 -1.74795 -0.00013 0.00843 -0.00514 0.00329 -1.74465 D26 2.65369 0.00007 0.00883 -0.00542 0.00341 2.65710 D27 0.35050 -0.00032 0.00754 -0.00846 -0.00093 0.34957 D28 2.69233 -0.00002 -0.00703 -0.00149 -0.00851 2.68382 D29 0.59142 0.00002 -0.00592 -0.00202 -0.00794 0.58348 D30 -1.50449 -0.00003 -0.00660 -0.00174 -0.00835 -1.51284 D31 -2.36958 -0.00012 -0.00541 -0.01340 -0.01881 -2.38839 D32 -0.41345 -0.00015 -0.00797 -0.01339 -0.02136 -0.43480 D33 1.77329 -0.00013 -0.00849 -0.01233 -0.02082 1.75247 D34 -2.63419 -0.00009 -0.01775 0.01654 -0.00121 -2.63540 D35 1.67769 -0.00000 -0.01585 0.01461 -0.00122 1.67646 D36 -0.48640 -0.00013 -0.01622 0.01492 -0.00131 -0.48771 D37 -2.38199 0.00016 0.00277 0.01569 0.01846 -2.36353 D38 -0.15712 0.00012 0.00520 0.01496 0.02017 -0.13694 D39 1.88138 0.00016 0.00457 0.01695 0.02152 1.90289 D40 2.57187 -0.00024 -0.00480 -0.01599 -0.02081 2.55106 D41 0.44881 0.00002 -0.00213 -0.01605 -0.01822 0.43059 D42 -1.59996 -0.00021 -0.00439 -0.01821 -0.02260 -1.62257 D43 1.18039 -0.00008 -0.00152 -0.00625 -0.00778 1.17261 D44 -0.95506 0.00007 -0.00240 -0.00627 -0.00865 -0.96371 D45 -3.03224 -0.00002 -0.00158 -0.00616 -0.00774 -3.03998 D46 -1.81707 -0.00018 -0.00190 -0.01195 -0.01387 -1.83094 D47 2.33066 -0.00003 -0.00279 -0.01197 -0.01474 2.31592 D48 0.25348 -0.00012 -0.00196 -0.01186 -0.01383 0.23965 D49 0.10822 -0.00010 0.00031 -0.00296 -0.00265 0.10557 D50 -3.05148 -0.00004 0.00128 -0.00069 0.00059 -3.05089 D51 3.10412 0.00001 0.00067 0.00285 0.00352 3.10764 D52 -0.05559 0.00008 0.00163 0.00513 0.00676 -0.04882 D53 3.04971 0.00001 -0.00095 0.00191 0.00097 3.05068 D54 -0.10246 0.00005 0.00010 0.00284 0.00293 -0.09952 D55 0.05451 -0.00006 -0.00134 -0.00384 -0.00518 0.04933 D56 -3.09765 -0.00002 -0.00029 -0.00292 -0.00321 -3.10086 D57 -3.12995 0.00003 0.00038 -0.00007 0.00031 -3.12965 D58 0.02967 -0.00003 -0.00059 -0.00234 -0.00292 0.02674 D59 -0.00578 0.00003 -0.00123 -0.00159 -0.00282 -0.00859 D60 -3.12934 -0.00004 -0.00220 -0.00385 -0.00605 -3.13539 D61 3.14035 0.00001 -0.00128 0.00017 -0.00112 3.13924 D62 0.00144 -0.00003 -0.00077 -0.00185 -0.00261 -0.00118 D63 0.01633 0.00001 0.00034 0.00170 0.00204 0.01837 D64 -3.12258 -0.00003 0.00086 -0.00032 0.00054 -3.12204 D65 1.23031 -0.00006 0.00655 -0.02726 -0.02070 1.20961 D66 -3.00303 -0.00008 0.00523 -0.02526 -0.02005 -3.02308 D67 -0.88723 -0.00003 0.00660 -0.02417 -0.01757 -0.90480 D68 -2.95811 -0.00001 0.00720 -0.02634 -0.01912 -2.97724 D69 -0.90827 -0.00003 0.00588 -0.02435 -0.01848 -0.92675 D70 1.20753 0.00001 0.00726 -0.02325 -0.01599 1.19153 D71 -0.84030 -0.00003 0.00699 -0.02662 -0.01961 -0.85991 D72 1.20955 -0.00005 0.00567 -0.02462 -0.01896 1.19058 D73 -2.95784 -0.00000 0.00705 -0.02352 -0.01648 -2.97432 D74 1.83616 -0.00006 -0.01024 -0.00788 -0.01813 1.81803 D75 -0.19450 -0.00006 -0.00567 -0.00733 -0.01300 -0.20750 D76 -2.31609 -0.00003 -0.00763 -0.00792 -0.01555 -2.33164 D77 -2.30067 -0.00006 -0.00922 -0.00671 -0.01593 -2.31660 D78 1.95185 -0.00006 -0.00465 -0.00616 -0.01080 1.94105 D79 -0.16973 -0.00003 -0.00660 -0.00674 -0.01335 -0.18308 D80 -0.23738 -0.00007 -0.01063 -0.00889 -0.01951 -0.25689 D81 -2.26805 -0.00007 -0.00605 -0.00834 -0.01438 -2.28242 D82 1.89356 -0.00004 -0.00801 -0.00892 -0.01693 1.87663 D83 -2.62097 -0.00011 0.00005 0.00929 0.00935 -2.61163 D84 -0.54563 0.00010 -0.00128 0.01154 0.01025 -0.53538 D85 1.50485 0.00008 -0.00037 0.01165 0.01127 1.51612 D86 1.57293 -0.00019 0.00165 0.00790 0.00955 1.58248 D87 -2.63491 0.00002 0.00032 0.01015 0.01045 -2.62446 D88 -0.58443 -0.00000 0.00122 0.01027 0.01148 -0.57295 D89 -0.55320 -0.00010 0.00095 0.00846 0.00941 -0.54379 D90 1.52215 0.00011 -0.00038 0.01071 0.01031 1.53246 D91 -2.71056 0.00008 0.00052 0.01082 0.01134 -2.69922 D92 0.47946 0.00000 0.00530 0.00241 0.00771 0.48718 D93 -1.56076 0.00005 0.00723 0.00016 0.00738 -1.55337 D94 2.66106 0.00002 0.00541 0.00080 0.00621 2.66726 D95 2.47855 -0.00003 0.00232 0.00018 0.00249 2.48104 D96 0.43833 0.00002 0.00426 -0.00208 0.00216 0.44049 D97 -1.62305 -0.00001 0.00243 -0.00144 0.00098 -1.62206 D98 -1.69141 -0.00004 0.00538 0.00055 0.00593 -1.68548 D99 2.55155 0.00001 0.00732 -0.00171 0.00560 2.55715 D100 0.49018 -0.00002 0.00550 -0.00107 0.00442 0.49460 D101 3.13687 0.00002 0.00170 0.00125 0.00295 3.13982 D102 -0.01263 0.00001 0.00167 0.00072 0.00239 -0.01024 D103 -0.00761 0.00006 0.00114 0.00343 0.00456 -0.00305 D104 3.12607 0.00005 0.00111 0.00290 0.00401 3.13009 D105 -0.01991 -0.00001 -0.00017 -0.00082 -0.00099 -0.02090 D106 3.12985 -0.00001 -0.00014 -0.00028 -0.00042 3.12943 D107 3.13301 -0.00006 -0.00129 -0.00181 -0.00310 3.12992 D108 -0.00041 -0.00005 -0.00126 -0.00127 -0.00253 -0.00294 Item Value Threshold Converged? Maximum Force 0.001379 0.002500 YES RMS Force 0.000293 0.001667 YES Maximum Displacement 0.187979 0.010000 NO RMS Displacement 0.038869 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.870537 0.000000 3 P 2.755853 5.204512 0.000000 4 O 1.587121 1.686001 4.087483 0.000000 5 O 1.634639 3.731896 1.654729 2.566437 0.000000 6 O 3.990320 1.586425 6.493004 2.491962 4.929147 7 O 1.584423 4.035307 3.257850 2.478555 2.556213 8 O 3.158209 1.594056 5.582750 2.555936 4.404960 9 O 3.268042 5.283031 1.586350 4.595631 2.553806 10 O 4.065964 6.143658 1.589876 5.115441 2.559694 11 O 8.705803 6.872167 10.867437 7.167816 9.240831 12 O 7.485261 5.480153 9.328480 5.962590 7.696370 13 O 6.661791 4.486047 9.201220 5.137243 7.603256 14 O 1.497316 3.144429 3.118544 2.590384 2.556428 15 O 3.521755 1.473377 5.202159 2.624398 3.791736 16 O 3.082171 5.894435 1.488059 4.530945 2.554260 17 O 8.842143 6.135633 11.236957 7.336175 9.642880 18 O 11.837070 9.408692 14.501816 10.520047 13.029539 19 N 8.924365 6.613858 11.509556 7.431035 9.922189 20 N 10.179203 7.598456 12.757368 8.759415 11.218431 21 C 5.231055 2.638593 7.520493 3.695445 5.906137 22 C 8.014777 5.871118 10.511009 6.479838 8.897598 23 C 6.084450 3.866651 8.411605 4.499117 6.767858 24 C 8.448682 6.257598 10.726776 6.867834 9.077109 25 C 7.406042 5.100004 9.549244 5.824796 7.895463 26 C 9.202993 6.629114 11.732808 7.716513 10.150939 27 C 10.893424 8.481889 13.556993 9.526177 12.050247 28 C 9.623150 7.508620 12.287713 8.206825 10.747503 29 C 10.556882 8.375815 13.258792 9.192727 11.751879 30 H 2.122703 4.864347 2.786399 3.325772 2.612501 31 H 2.701947 2.148147 4.915111 2.641594 3.955812 32 H 4.534229 6.742900 2.142366 5.553998 3.066195 33 H 2.806273 4.657094 2.130450 4.114176 2.593892 34 H 8.476732 6.720377 10.466992 6.956201 8.846916 35 H 8.186969 6.088995 9.909329 6.689853 8.298001 36 H 10.542441 7.854645 13.056022 9.148529 11.536518 37 H 5.209032 2.732615 7.197542 3.735540 5.584099 38 H 5.886264 3.090831 8.204843 4.437180 6.643947 39 H 8.275562 6.424462 10.777249 6.791735 9.193512 40 H 5.693849 3.932770 7.930956 4.139466 6.295119 41 H 9.418434 7.087563 11.682503 7.832457 10.029157 42 H 7.765276 5.215751 9.881697 6.208880 8.245565 43 H 9.530807 7.666316 12.183793 8.147341 10.663786 44 H 11.207624 9.175630 13.936583 9.901110 12.466620 6 7 8 9 10 6 O 0.000000 7 O 4.741855 0.000000 8 O 2.487323 4.215263 0.000000 9 O 6.766664 4.169329 5.375112 0.000000 10 O 7.397795 4.585494 6.778879 2.460713 0.000000 11 O 5.423102 8.876478 7.876526 11.584133 11.366576 12 O 4.396564 8.038218 6.790367 9.920207 9.615873 13 O 2.905422 7.009281 5.065639 9.626391 10.040728 14 O 4.490347 2.650787 2.771678 2.882510 4.548912 15 O 2.621307 4.924463 2.650744 5.111680 5.832373 16 O 7.016764 2.832465 6.103081 2.657327 2.628047 17 O 4.862026 9.542277 6.593588 11.370040 11.950184 18 O 8.156124 12.267201 9.185428 14.520986 15.520445 19 N 5.090548 9.251444 6.949775 11.848879 12.365966 20 N 6.297921 10.726508 7.656521 12.833558 13.649896 21 C 1.453149 6.045815 3.669133 7.781103 8.221310 22 C 4.295573 8.278739 6.471143 10.993597 11.286093 23 C 2.409658 6.587499 4.855075 8.883057 9.080830 24 C 4.780196 8.816032 7.151084 11.260660 11.299737 25 C 3.790621 7.978051 6.171262 10.012369 10.044120 26 C 5.245248 9.746231 6.916117 11.909723 12.553476 27 C 7.147833 11.291285 8.386211 13.663343 14.542275 28 C 5.991947 9.785395 7.652450 12.650315 13.242958 29 C 6.937929 10.761613 8.330926 13.512185 14.272182 30 H 5.685863 0.990513 5.004184 3.826624 4.118617 31 H 3.329851 3.830818 0.987352 4.572263 6.197250 32 H 7.881178 4.758119 7.435220 3.291751 0.972713 33 H 6.161803 3.851865 4.540960 0.984414 3.297625 34 H 5.393201 8.702378 7.880208 11.221453 10.845287 35 H 5.107500 8.839316 7.408973 10.436461 10.098149 36 H 6.678019 11.212924 7.879074 13.026898 13.917369 37 H 2.092081 6.163584 4.046959 7.461797 7.710754 38 H 2.076505 6.791181 3.762086 8.286351 8.953380 39 H 4.842866 8.332494 6.996472 11.376606 11.579298 40 H 2.592651 6.014552 5.053504 8.582656 8.557876 41 H 5.644240 9.854287 7.932296 12.151261 12.224730 42 H 4.034073 8.506952 6.200391 10.186783 10.366147 43 H 6.124939 9.522791 7.851586 12.664109 13.148867 44 H 7.751152 11.300384 9.037058 14.212780 15.005047 11 12 13 14 15 11 O 0.000000 12 O 2.640052 0.000000 13 O 3.207833 3.556068 0.000000 14 O 9.657693 8.396322 7.268065 0.000000 15 O 7.330291 5.461190 5.291324 3.698283 0.000000 16 O 11.231492 9.988393 9.562466 3.534193 6.208024 17 O 4.332050 4.288233 3.029963 9.160761 6.413776 18 O 7.493224 8.553372 6.065224 11.884671 10.076086 19 N 3.582989 4.794527 2.350572 9.392608 7.321004 20 N 5.637529 6.347437 4.180336 10.352514 8.129973 21 C 4.553709 3.236488 2.404883 5.755295 3.015280 22 C 2.385254 3.624982 1.416718 8.673784 6.576789 23 C 3.087906 2.415407 1.429640 6.820096 4.396346 24 C 1.415173 2.467558 2.395362 9.219084 6.667677 25 C 2.424960 1.427003 2.368087 8.151573 5.294474 26 C 4.386374 4.985295 2.975436 9.519236 7.135131 27 C 6.305177 7.418213 4.899664 11.049344 9.176615 28 C 4.419171 6.027749 3.303399 10.059055 8.375183 29 C 5.682990 7.196187 4.448464 10.847477 9.230390 30 H 9.768270 8.873516 7.990155 2.970668 5.605385 31 H 8.733862 7.580309 5.994447 1.932905 2.981724 32 H 11.537853 9.884225 10.399616 5.197979 6.523686 33 H 11.196322 9.620349 9.035353 2.054340 4.621905 34 H 0.976831 1.983725 3.636159 9.495225 7.029827 35 H 3.189402 0.969482 4.296705 9.043658 5.874968 36 H 6.333784 6.738126 4.856602 10.619593 8.245527 37 H 4.885693 2.982272 3.346796 5.795936 2.587755 38 H 4.991634 3.814025 2.581262 6.173075 3.370013 39 H 2.330695 4.179229 2.070325 9.028331 7.257657 40 H 3.035373 2.464031 2.082243 6.634640 4.539114 41 H 2.079960 3.058645 3.233636 10.120968 7.391946 42 H 3.318870 2.092226 2.854648 8.350468 5.229186 43 H 4.236020 6.142395 3.428051 10.075190 8.633327 44 H 6.439519 8.136999 5.302397 11.486473 10.115246 16 17 18 19 20 16 O 0.000000 17 O 11.864072 0.000000 18 O 14.861339 4.569546 0.000000 19 N 11.861834 2.307985 4.061738 0.000000 20 N 13.233597 2.284167 2.286892 2.335064 0.000000 21 C 8.182168 3.751946 7.617511 4.395846 5.540436 22 C 10.850388 2.797279 5.525601 1.467839 3.691952 23 C 8.917241 3.422629 7.220783 3.483619 5.142476 24 C 11.194586 2.921968 6.429483 2.565588 4.406072 25 C 10.161180 2.960202 7.175587 3.466607 4.969064 26 C 12.229450 1.222897 3.591780 1.400665 1.379217 27 C 13.908545 3.619410 1.218555 2.846301 1.414316 28 C 12.504062 3.549449 3.576607 1.383340 2.675696 29 C 13.479832 4.070501 2.396202 2.408672 2.386083 30 H 1.995005 10.508869 13.243048 10.239025 11.711631 31 H 5.413919 7.574325 10.097590 7.916344 8.623417 32 H 2.681563 12.447880 16.028999 12.744018 14.153070 33 H 2.996191 10.742603 13.721848 11.202537 12.104062 34 H 10.897145 4.743463 8.291682 4.367602 6.321399 35 H 10.662851 4.409674 8.784697 5.245939 6.549406 36 H 13.619420 2.471060 2.482315 3.241602 1.014383 37 H 8.008156 4.341809 8.497532 5.260160 6.341074 38 H 8.908912 3.085534 6.874672 4.102876 4.810136 39 H 10.980929 3.841972 5.921996 2.052599 4.386700 40 H 8.341840 4.470046 8.100449 4.218510 6.099854 41 H 12.206106 2.674627 6.043245 2.640691 4.046863 42 H 10.602769 2.335788 6.840004 3.579178 4.562115 43 H 12.289927 4.385519 4.508945 2.081796 3.757594 44 H 14.065383 5.152133 2.704629 3.389731 3.376975 21 22 23 24 25 21 C 0.000000 22 C 3.587893 0.000000 23 C 1.512036 2.342826 0.000000 24 C 3.730788 1.546585 2.408191 0.000000 25 C 2.533633 2.432684 1.536707 1.548143 0.000000 26 C 4.366301 2.473612 3.826612 3.092388 3.598870 27 C 6.579003 4.309948 6.072758 5.254911 6.041807 28 C 5.533527 2.465390 4.611408 3.702549 4.758862 29 C 6.504891 3.729057 5.761926 4.876925 5.873152 30 H 6.966375 9.250702 7.529839 9.752557 8.889546 31 H 4.549734 7.406751 5.734586 8.070794 7.058578 32 H 8.704466 11.598908 9.436621 11.587471 10.389631 33 H 7.242263 10.427778 8.390980 10.792676 9.579317 34 H 4.469757 3.105302 3.111715 1.920706 2.312583 35 H 3.831609 4.244469 3.208466 2.922128 1.962621 36 H 5.854153 4.491409 5.656857 5.026116 5.394242 37 H 1.093403 4.376771 2.148217 4.171146 2.726615 38 H 1.093361 3.655913 2.147537 3.914151 2.845943 39 H 4.357761 1.094676 3.008215 2.143791 3.226963 40 H 2.148379 2.881574 1.098906 2.867649 2.159723 41 H 4.480856 2.205521 3.334999 1.096179 2.214816 42 H 2.620125 2.949114 2.179545 2.178365 1.090785 43 H 5.807529 2.577984 4.733788 3.853047 5.004329 44 H 7.436076 4.590028 6.664358 5.780081 6.846904 26 27 28 29 30 26 C 0.000000 27 C 2.519079 0.000000 28 C 2.419622 2.429972 0.000000 29 C 2.847707 1.455296 1.349255 0.000000 30 H 10.731630 12.275317 10.766386 11.741127 0.000000 31 H 7.901713 9.324882 8.584333 9.253852 4.486816 32 H 13.018941 15.016162 13.590985 14.666743 4.195876 33 H 11.238787 12.898703 11.965990 12.772767 3.675297 34 H 5.012650 7.108957 5.314951 6.574638 9.554970 35 H 5.240928 7.701779 6.529157 7.617751 9.654056 36 H 2.028889 2.072222 3.689929 3.306536 12.187406 37 H 5.139313 7.472437 6.474142 7.461916 7.012007 38 H 3.769663 5.920619 5.260415 6.057241 7.715121 39 H 3.338331 4.714131 2.464733 3.813691 9.286953 40 H 4.783590 6.923715 5.196939 6.437946 6.926617 41 H 2.867146 4.942022 3.759132 4.746707 10.795170 42 H 3.275473 5.793972 4.955159 5.892787 9.418350 43 H 3.360569 3.432543 1.084663 2.131394 10.484940 44 H 3.929355 2.187465 2.125655 1.081718 12.264625 31 32 33 34 35 31 H 0.000000 32 H 6.885463 0.000000 33 H 3.683750 4.108029 0.000000 34 H 8.695901 10.995307 10.903097 0.000000 35 H 8.197827 10.391671 10.161787 2.516501 0.000000 36 H 8.832490 14.472017 12.289150 6.933035 6.827848 37 H 4.807436 8.204328 7.025503 4.586300 3.434333 38 H 4.702973 9.508215 7.671864 5.029142 4.244372 39 H 7.886107 11.815471 10.830602 3.180515 4.876595 40 H 5.831053 8.817341 8.168008 2.908850 3.402551 41 H 8.877220 12.540901 11.670555 2.562338 3.193363 42 H 7.109956 10.794327 9.719414 3.247305 2.189465 43 H 8.742835 13.426816 12.010502 5.167785 6.743187 44 H 9.924176 15.374368 13.457284 7.369231 8.593949 36 37 38 39 40 36 H 0.000000 37 H 6.564137 0.000000 38 H 4.998058 1.791089 0.000000 39 H 5.284476 5.146441 4.574905 0.000000 40 H 6.681978 2.536784 3.051967 3.198597 0.000000 41 H 4.577122 4.864732 4.458475 2.824013 3.916677 42 H 4.798944 2.731010 2.546988 3.922086 3.040613 43 H 4.771302 6.749619 5.724003 2.104091 5.100908 44 H 4.219929 8.422985 7.028416 4.475540 7.255498 41 42 43 44 41 H 0.000000 42 H 2.396938 0.000000 43 H 4.092881 5.414191 0.000000 44 H 5.676404 6.932604 2.488279 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.892008 -0.622972 0.627449 2 15 0 -1.413843 -0.603071 -0.821098 3 15 0 -6.481918 0.151360 0.091260 4 8 0 -2.414873 -0.077220 0.429509 5 8 0 -4.872798 0.527652 0.006030 6 8 0 -0.006313 -0.230594 -0.191128 7 8 0 -4.091906 -0.533296 2.196651 8 8 0 -1.468538 -2.187816 -0.657985 9 8 0 -6.681546 -0.936478 -1.045959 10 8 0 -7.210422 1.413707 -0.543932 11 8 0 3.856872 3.298472 1.234187 12 8 0 2.162536 3.548971 -0.774880 13 8 0 2.697049 0.356278 0.697066 14 8 0 -4.161695 -1.927073 -0.057054 15 8 0 -1.772367 0.006536 -2.113646 16 8 0 -6.815940 -0.189572 1.500697 17 8 0 4.621937 0.142551 -1.633128 18 8 0 7.675115 -2.971401 -0.268519 19 7 0 5.013246 -0.039279 0.634163 20 7 0 6.142983 -1.393835 -0.895999 21 6 0 0.955429 0.551115 -0.949828 22 6 0 3.963377 0.930414 0.968859 23 6 0 1.852104 1.288855 0.018658 24 6 0 4.026806 2.297460 0.248381 25 6 0 2.795806 2.272992 -0.690121 26 6 0 5.211007 -0.395044 -0.706055 27 6 0 6.885398 -2.108410 0.072759 28 6 0 5.676530 -0.707386 1.647730 29 6 0 6.580455 -1.685459 1.431438 30 1 0 -5.062118 -0.512441 2.395072 31 1 0 -2.405079 -2.498820 -0.625847 32 1 0 -7.556507 2.003879 0.147510 33 1 0 -5.958838 -1.603170 -0.998158 34 1 0 3.243330 3.948328 0.839914 35 1 0 2.496199 4.005382 -1.562442 36 1 0 6.299722 -1.656982 -1.863036 37 1 0 0.427687 1.263997 -1.589215 38 1 0 1.549449 -0.132053 -1.562903 39 1 0 4.072917 1.122562 2.040957 40 1 0 1.239173 1.842265 0.743674 41 1 0 4.969266 2.432163 -0.294970 42 1 0 3.082541 1.898829 -1.673787 43 1 0 5.418888 -0.376447 2.648027 44 1 0 7.087963 -2.178406 2.249700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3220204 0.0461684 0.0437607 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3632.4921113266 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17351624 A.U. after 12 cycles Convg = 0.3942D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001609392 RMS 0.000264406 Step number 36 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.76D-01 RLast= 1.73D-01 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00256 0.00274 0.00434 0.00443 0.00527 Eigenvalues --- 0.00928 0.01180 0.01308 0.01914 0.02385 Eigenvalues --- 0.02472 0.02600 0.02601 0.02614 0.02666 Eigenvalues --- 0.02789 0.02802 0.02828 0.03358 0.03503 Eigenvalues --- 0.03591 0.04236 0.04583 0.04985 0.05288 Eigenvalues --- 0.05383 0.05446 0.05490 0.05528 0.05674 Eigenvalues --- 0.05729 0.05773 0.06005 0.06592 0.06649 Eigenvalues --- 0.06898 0.07712 0.08296 0.08855 0.11202 Eigenvalues --- 0.11656 0.13350 0.13863 0.14243 0.14609 Eigenvalues --- 0.15217 0.15282 0.15534 0.15669 0.15803 Eigenvalues --- 0.15937 0.15975 0.16004 0.16023 0.16095 Eigenvalues --- 0.16139 0.16550 0.16911 0.17263 0.17593 Eigenvalues --- 0.17930 0.18661 0.19008 0.20621 0.20783 Eigenvalues --- 0.21656 0.22076 0.22089 0.22388 0.22453 Eigenvalues --- 0.23073 0.23606 0.23837 0.24426 0.24722 Eigenvalues --- 0.25028 0.25340 0.26730 0.27051 0.28103 Eigenvalues --- 0.28736 0.31996 0.33693 0.33852 0.34001 Eigenvalues --- 0.34312 0.34358 0.34887 0.36447 0.37606 Eigenvalues --- 0.38032 0.39840 0.41606 0.42618 0.46234 Eigenvalues --- 0.48494 0.48620 0.49113 0.51061 0.51284 Eigenvalues --- 0.51567 0.53265 0.55343 0.56410 0.58661 Eigenvalues --- 0.61069 0.61583 0.62653 0.66153 0.76916 Eigenvalues --- 0.76994 0.78005 0.79096 0.90052 0.90949 Eigenvalues --- 0.93138 0.93990 0.94727 0.95470 0.97390 Eigenvalues --- 0.98358 0.99661 0.99992 1.00417 1.02134 Eigenvalues --- 1.043521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.453 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.07960 0.02369 0.00706 -0.21559 0.06349 DIIS coeff's: 0.05972 0.03385 -0.19788 0.09789 0.02268 DIIS coeff's: 0.02549 Cosine: 0.590 > 0.500 Length: 2.154 GDIIS step was calculated using 11 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.02264498 RMS(Int)= 0.00017402 Iteration 2 RMS(Cart)= 0.00029763 RMS(Int)= 0.00003359 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003359 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99922 -0.00024 0.00131 -0.00054 0.00077 2.99999 R2 3.08902 -0.00042 0.00057 -0.00106 -0.00049 3.08853 R3 2.99413 0.00035 0.00049 0.00056 0.00105 2.99518 R4 2.82952 0.00045 -0.00122 0.00034 -0.00088 2.82864 R5 3.18608 0.00148 0.00035 0.00090 0.00124 3.18732 R6 2.99791 -0.00023 0.00087 -0.00033 0.00055 2.99845 R7 3.01233 -0.00024 0.00001 -0.00007 -0.00006 3.01227 R8 2.78428 -0.00053 0.00040 -0.00054 -0.00013 2.78415 R9 3.12698 0.00072 -0.00324 0.00076 -0.00248 3.12451 R10 2.99777 -0.00010 0.00039 -0.00045 -0.00006 2.99770 R11 3.00443 0.00037 0.00052 0.00042 0.00094 3.00537 R12 2.81202 -0.00056 0.00037 -0.00061 -0.00023 2.81179 R13 2.74605 -0.00018 0.00037 -0.00018 0.00019 2.74625 R14 1.87180 -0.00082 0.00076 -0.00131 -0.00055 1.87125 R15 1.86583 -0.00075 0.00130 -0.00139 -0.00009 1.86574 R16 1.86027 0.00102 -0.00150 0.00115 -0.00034 1.85993 R17 1.83816 -0.00021 0.00023 -0.00035 -0.00012 1.83804 R18 2.67429 0.00033 -0.00020 0.00068 0.00048 2.67477 R19 1.84594 0.00010 -0.00014 0.00034 0.00020 1.84615 R20 2.69665 0.00017 0.00013 0.00044 0.00057 2.69722 R21 1.83206 -0.00018 0.00010 -0.00024 -0.00014 1.83191 R22 2.67721 0.00020 -0.00251 0.00093 -0.00162 2.67559 R23 2.70163 -0.00056 0.00169 -0.00137 0.00035 2.70197 R24 2.31094 0.00026 0.00033 0.00029 0.00062 2.31156 R25 2.30274 -0.00003 -0.00004 0.00003 -0.00001 2.30272 R26 2.77381 0.00001 0.00240 0.00015 0.00255 2.77636 R27 2.64687 -0.00017 -0.00096 -0.00032 -0.00128 2.64559 R28 2.61413 0.00006 -0.00030 0.00010 -0.00020 2.61393 R29 2.60634 -0.00012 0.00015 -0.00033 -0.00018 2.60617 R30 2.67267 -0.00001 0.00015 -0.00012 0.00004 2.67271 R31 1.91691 -0.00011 0.00011 -0.00023 -0.00012 1.91679 R32 2.85733 0.00010 0.00008 0.00051 0.00059 2.85792 R33 2.06623 -0.00001 0.00013 -0.00011 0.00002 2.06625 R34 2.06615 0.00000 -0.00022 0.00008 -0.00014 2.06601 R35 2.92262 -0.00007 -0.00052 -0.00042 -0.00100 2.92162 R36 2.06864 -0.00013 0.00004 -0.00035 -0.00031 2.06833 R37 2.90395 0.00020 0.00012 0.00013 0.00032 2.90427 R38 2.07663 0.00003 -0.00044 0.00012 -0.00032 2.07631 R39 2.92557 -0.00008 0.00031 -0.00021 0.00011 2.92568 R40 2.07148 0.00026 -0.00003 0.00067 0.00064 2.07212 R41 2.06129 -0.00001 -0.00001 -0.00036 -0.00036 2.06092 R42 2.75011 -0.00015 0.00023 -0.00053 -0.00030 2.74981 R43 2.54972 -0.00000 0.00005 0.00003 0.00008 2.54980 R44 2.04972 -0.00011 0.00018 -0.00030 -0.00013 2.04959 R45 2.04415 -0.00008 0.00011 -0.00022 -0.00010 2.04405 A1 1.84312 -0.00034 -0.00189 -0.00162 -0.00351 1.83961 A2 1.79413 0.00033 -0.00004 0.00163 0.00161 1.79574 A3 1.99337 0.00027 -0.00001 0.00214 0.00210 1.99547 A4 1.83482 -0.00034 -0.00148 -0.00158 -0.00305 1.83177 A5 1.90838 0.00023 0.00348 0.00019 0.00368 1.91206 A6 2.07069 -0.00022 -0.00056 -0.00111 -0.00166 2.06903 A7 1.73047 -0.00004 -0.00100 0.00094 -0.00005 1.73042 A8 1.78626 0.00043 0.00168 -0.00060 0.00107 1.78733 A9 1.95757 -0.00038 0.00019 -0.00159 -0.00139 1.95618 A10 1.79592 -0.00026 -0.00003 -0.00148 -0.00152 1.79440 A11 2.05682 -0.00000 -0.00024 0.00080 0.00055 2.05737 A12 2.08604 0.00026 -0.00046 0.00167 0.00122 2.08726 A13 1.81459 0.00059 0.00332 -0.00062 0.00270 1.81729 A14 1.81775 -0.00041 -0.00141 -0.00032 -0.00174 1.81601 A15 1.89565 -0.00012 0.00051 -0.00035 0.00017 1.89581 A16 1.77257 0.00009 -0.00187 0.00098 -0.00089 1.77168 A17 2.08707 0.00016 -0.00182 0.00167 -0.00012 2.08695 A18 2.04595 -0.00027 0.00143 -0.00150 -0.00005 2.04589 A19 2.13868 0.00096 0.00093 -0.00056 0.00036 2.13904 A20 1.98648 0.00161 0.00833 0.00001 0.00834 1.99482 A21 2.10154 -0.00024 -0.00080 -0.00078 -0.00157 2.09997 A22 1.89987 0.00013 0.00184 -0.00005 0.00179 1.90167 A23 1.92733 0.00061 -0.00233 0.00277 0.00044 1.92776 A24 1.91476 0.00026 0.00476 -0.00114 0.00361 1.91838 A25 1.93989 0.00026 -0.00046 0.00130 0.00084 1.94073 A26 1.83883 0.00040 -0.00059 0.00192 0.00133 1.84015 A27 1.89280 -0.00011 -0.00009 -0.00127 -0.00136 1.89145 A28 1.93367 -0.00007 0.00225 -0.00021 0.00224 1.93591 A29 2.07941 -0.00010 0.00041 0.00085 0.00125 2.08066 A30 2.08856 0.00010 -0.00009 -0.00024 -0.00033 2.08823 A31 2.10680 0.00001 0.00014 -0.00015 -0.00002 2.10678 A32 2.24754 -0.00003 -0.00019 -0.00010 -0.00028 2.24726 A33 2.00817 0.00004 -0.00000 0.00023 0.00022 2.00839 A34 2.02730 -0.00000 0.00018 -0.00011 0.00007 2.02738 A35 1.89709 0.00013 -0.00084 0.00054 -0.00030 1.89679 A36 1.91410 -0.00010 0.00003 -0.00080 -0.00077 1.91333 A37 1.89253 -0.00004 0.00079 -0.00012 0.00068 1.89320 A38 1.92056 -0.00005 -0.00049 -0.00031 -0.00080 1.91976 A39 1.91966 0.00002 0.00058 0.00037 0.00095 1.92061 A40 1.91954 0.00004 -0.00007 0.00032 0.00025 1.91979 A41 1.90483 0.00011 0.00198 0.00017 0.00212 1.90695 A42 1.88126 0.00015 0.00044 0.00053 0.00100 1.88226 A43 1.92673 -0.00014 -0.00057 -0.00079 -0.00137 1.92536 A44 2.03575 -0.00035 -0.00059 -0.00035 -0.00100 2.03475 A45 1.84181 0.00017 -0.00193 0.00052 -0.00141 1.84040 A46 1.87233 0.00005 0.00057 -0.00015 0.00045 1.87278 A47 1.91363 -0.00001 0.00030 0.00054 0.00080 1.91444 A48 1.84801 0.00005 0.00149 0.00086 0.00255 1.85056 A49 1.92312 0.00001 -0.00221 -0.00018 -0.00245 1.92067 A50 1.96191 -0.00005 -0.00051 -0.00046 -0.00105 1.96087 A51 1.91509 0.00003 -0.00011 -0.00023 -0.00029 1.91480 A52 1.90108 -0.00004 0.00099 -0.00051 0.00044 1.90152 A53 1.87108 0.00010 -0.00036 0.00034 0.00001 1.87109 A54 1.91557 0.00020 -0.00066 0.00109 0.00042 1.91599 A55 1.94079 -0.00012 -0.00013 0.00004 -0.00008 1.94071 A56 1.80886 -0.00020 0.00068 -0.00060 0.00014 1.80901 A57 1.95497 0.00003 0.00043 -0.00031 0.00006 1.95503 A58 1.96611 0.00000 0.00004 -0.00052 -0.00051 1.96560 A59 1.90446 0.00003 0.00041 -0.00100 -0.00070 1.90376 A60 1.95491 -0.00011 -0.00098 -0.00024 -0.00125 1.95367 A61 1.94960 0.00001 -0.00068 -0.00005 -0.00068 1.94892 A62 1.79140 0.00005 0.00103 0.00021 0.00143 1.79283 A63 1.93659 -0.00005 0.00013 0.00034 0.00044 1.93703 A64 1.92099 0.00007 0.00024 0.00075 0.00093 1.92192 A65 2.14803 -0.00006 -0.00009 0.00023 0.00014 2.14817 A66 2.14058 0.00002 -0.00023 -0.00044 -0.00066 2.13991 A67 1.99448 0.00004 0.00033 0.00018 0.00051 1.99499 A68 2.10154 -0.00001 0.00010 -0.00006 0.00004 2.10158 A69 2.21818 -0.00003 0.00008 -0.00008 0.00000 2.21818 A70 1.96347 0.00004 -0.00017 0.00014 -0.00004 1.96343 A71 2.15780 -0.00005 0.00006 0.00001 0.00007 2.15787 A72 1.99814 0.00005 0.00009 0.00013 0.00023 1.99837 A73 2.12721 0.00000 -0.00015 -0.00014 -0.00029 2.12692 A74 2.09522 -0.00001 -0.00002 -0.00005 -0.00007 2.09515 A75 2.06630 0.00003 -0.00007 0.00026 0.00019 2.06649 A76 2.12163 -0.00002 0.00009 -0.00020 -0.00011 2.12151 D1 -1.75551 -0.00019 -0.01227 -0.00966 -0.02192 -1.77743 D2 2.60860 0.00018 -0.00999 -0.00800 -0.01799 2.59062 D3 0.34191 0.00002 -0.00922 -0.00928 -0.01852 0.32339 D4 3.12871 0.00035 0.01568 -0.00241 0.01331 -3.14117 D5 -1.26460 0.00045 0.01444 -0.00182 0.01261 -1.25199 D6 0.97639 0.00010 0.01497 -0.00411 0.01083 0.98722 D7 2.76389 -0.00057 -0.01207 -0.00470 -0.01677 2.74712 D8 0.83860 -0.00021 -0.00950 -0.00300 -0.01250 0.82610 D9 -1.30095 -0.00008 -0.01252 -0.00122 -0.01375 -1.31469 D10 -2.75676 -0.00003 0.00245 0.00347 0.00592 -2.75084 D11 -0.91600 -0.00022 0.00251 0.00204 0.00456 -0.91144 D12 1.34123 0.00018 0.00327 0.00271 0.00597 1.34720 D13 -2.24564 0.00055 -0.00656 0.01371 0.00716 -2.23848 D14 2.20473 0.00017 -0.00801 0.01441 0.00639 2.21112 D15 -0.13129 0.00005 -0.00712 0.01281 0.00568 -0.12561 D16 0.90744 0.00018 0.00974 0.01381 0.02356 0.93101 D17 2.69707 0.00018 0.00916 0.01424 0.02340 2.72047 D18 -1.26703 0.00014 0.00839 0.01532 0.02371 -1.24332 D19 -1.30623 -0.00015 -0.01585 0.00110 -0.01473 -1.32096 D20 3.12686 -0.00030 -0.01444 0.00035 -0.01408 3.11277 D21 0.93398 0.00034 -0.01557 0.00252 -0.01308 0.92090 D22 0.79647 0.00043 0.03249 0.00081 0.03330 0.82977 D23 2.68036 0.00019 0.03131 0.00061 0.03194 2.71230 D24 -1.32045 0.00001 0.03025 0.00072 0.03095 -1.28949 D25 -1.74465 0.00027 -0.00833 -0.00093 -0.00926 -1.75391 D26 2.65710 -0.00026 -0.01086 -0.00049 -0.01134 2.64576 D27 0.34957 -0.00034 -0.00788 -0.00249 -0.01036 0.33921 D28 2.68382 -0.00011 0.00667 -0.00347 0.00320 2.68701 D29 0.58348 -0.00007 0.00775 -0.00294 0.00481 0.58829 D30 -1.51284 -0.00004 0.00734 -0.00278 0.00455 -1.50828 D31 -2.38839 0.00003 -0.00066 0.00208 0.00138 -2.38701 D32 -0.43480 -0.00007 -0.00035 0.00207 0.00176 -0.43305 D33 1.75247 -0.00000 -0.00088 0.00222 0.00135 1.75381 D34 -2.63540 -0.00002 0.00147 -0.00606 -0.00452 -2.63992 D35 1.67646 -0.00005 0.00052 -0.00559 -0.00516 1.67131 D36 -0.48771 -0.00006 0.00144 -0.00637 -0.00492 -0.49263 D37 -2.36353 0.00036 0.01348 0.00433 0.01778 -2.34575 D38 -0.13694 0.00010 0.01437 0.00436 0.01865 -0.11830 D39 1.90289 0.00017 0.01500 0.00406 0.01902 1.92191 D40 2.55106 -0.00010 -0.01594 -0.00346 -0.01940 2.53165 D41 0.43059 -0.00007 -0.01641 -0.00372 -0.02011 0.41048 D42 -1.62257 -0.00006 -0.01728 -0.00351 -0.02080 -1.64337 D43 1.17261 0.00007 -0.00224 0.00219 -0.00004 1.17257 D44 -0.96371 0.00004 -0.00397 0.00161 -0.00238 -0.96609 D45 -3.03998 0.00005 -0.00297 0.00163 -0.00134 -3.04132 D46 -1.83094 -0.00002 -0.00619 -0.00146 -0.00763 -1.83857 D47 2.31592 -0.00005 -0.00792 -0.00204 -0.00997 2.30595 D48 0.23965 -0.00004 -0.00692 -0.00202 -0.00893 0.23072 D49 0.10557 0.00000 -0.00119 -0.00141 -0.00260 0.10297 D50 -3.05089 -0.00011 0.00012 -0.00347 -0.00335 -3.05424 D51 3.10764 0.00010 0.00279 0.00227 0.00506 3.11270 D52 -0.04882 -0.00001 0.00410 0.00021 0.00431 -0.04451 D53 3.05068 0.00006 0.00117 0.00270 0.00387 3.05454 D54 -0.09952 0.00007 0.00184 0.00272 0.00456 -0.09497 D55 0.04933 -0.00002 -0.00286 -0.00109 -0.00395 0.04539 D56 -3.10086 -0.00002 -0.00219 -0.00107 -0.00326 -3.10412 D57 -3.12965 -0.00009 -0.00144 -0.00139 -0.00282 -3.13247 D58 0.02674 0.00003 -0.00274 0.00065 -0.00209 0.02466 D59 -0.00859 -0.00005 -0.00212 -0.00020 -0.00233 -0.01092 D60 -3.13539 0.00007 -0.00343 0.00184 -0.00159 -3.13698 D61 3.13924 -0.00004 -0.00022 -0.00095 -0.00117 3.13807 D62 -0.00118 -0.00001 -0.00009 -0.00062 -0.00071 -0.00189 D63 0.01837 -0.00008 0.00048 -0.00215 -0.00167 0.01670 D64 -3.12204 -0.00005 0.00060 -0.00182 -0.00122 -3.12326 D65 1.20961 0.00007 0.00229 0.00222 0.00444 1.21405 D66 -3.02308 0.00010 0.00406 0.00336 0.00748 -3.01560 D67 -0.90480 0.00004 0.00490 0.00223 0.00714 -0.89767 D68 -2.97724 -0.00000 0.00151 0.00139 0.00283 -2.97441 D69 -0.92675 0.00003 0.00329 0.00253 0.00588 -0.92087 D70 1.19153 -0.00003 0.00412 0.00140 0.00553 1.19707 D71 -0.85991 0.00003 0.00149 0.00182 0.00324 -0.85667 D72 1.19058 0.00006 0.00327 0.00296 0.00629 1.19687 D73 -2.97432 0.00000 0.00410 0.00183 0.00594 -2.96838 D74 1.81803 0.00005 -0.00684 -0.00207 -0.00890 1.80913 D75 -0.20750 -0.00012 -0.00628 -0.00316 -0.00945 -0.21695 D76 -2.33164 -0.00001 -0.00697 -0.00199 -0.00895 -2.34059 D77 -2.31660 0.00007 -0.00432 -0.00167 -0.00599 -2.32258 D78 1.94105 -0.00010 -0.00375 -0.00277 -0.00654 1.93452 D79 -0.18308 0.00001 -0.00444 -0.00159 -0.00604 -0.18912 D80 -0.25689 0.00011 -0.00672 -0.00134 -0.00807 -0.26496 D81 -2.28242 -0.00006 -0.00616 -0.00244 -0.00862 -2.29104 D82 1.87663 0.00004 -0.00685 -0.00126 -0.00812 1.86851 D83 -2.61163 -0.00000 0.01229 0.00187 0.01414 -2.59749 D84 -0.53538 -0.00008 0.01191 0.00125 0.01313 -0.52225 D85 1.51612 0.00000 0.01279 0.00239 0.01520 1.53132 D86 1.58248 -0.00000 0.01121 0.00092 0.01213 1.59461 D87 -2.62446 -0.00008 0.01083 0.00030 0.01113 -2.61333 D88 -0.57295 0.00001 0.01171 0.00144 0.01319 -0.55977 D89 -0.54379 0.00002 0.01099 0.00187 0.01288 -0.53091 D90 1.53246 -0.00006 0.01061 0.00125 0.01187 1.54433 D91 -2.69922 0.00002 0.01149 0.00239 0.01393 -2.68528 D92 0.48718 -0.00003 -0.00226 -0.00087 -0.00311 0.48406 D93 -1.55337 -0.00005 -0.00287 0.00030 -0.00253 -1.55591 D94 2.66726 -0.00005 -0.00366 -0.00054 -0.00422 2.66304 D95 2.48104 0.00006 -0.00259 -0.00031 -0.00285 2.47819 D96 0.44049 0.00004 -0.00319 0.00085 -0.00227 0.43822 D97 -1.62206 0.00004 -0.00399 0.00001 -0.00396 -1.62602 D98 -1.68548 -0.00003 -0.00162 -0.00136 -0.00296 -1.68844 D99 2.55715 -0.00005 -0.00223 -0.00019 -0.00238 2.55477 D100 0.49460 -0.00005 -0.00302 -0.00103 -0.00407 0.49053 D101 3.13982 0.00001 0.00182 0.00008 0.00190 -3.14146 D102 -0.01024 0.00003 0.00108 0.00106 0.00213 -0.00810 D103 -0.00305 -0.00002 0.00169 -0.00027 0.00141 -0.00163 D104 3.13009 -0.00000 0.00094 0.00070 0.00164 3.13173 D105 -0.02090 0.00004 -0.00028 0.00110 0.00082 -0.02008 D106 3.12943 0.00002 0.00048 0.00009 0.00058 3.13001 D107 3.12992 0.00003 -0.00100 0.00108 0.00007 3.12999 D108 -0.00294 0.00001 -0.00024 0.00007 -0.00016 -0.00311 Item Value Threshold Converged? Maximum Force 0.001609 0.002500 YES RMS Force 0.000264 0.001667 YES Maximum Displacement 0.101515 0.010000 NO RMS Displacement 0.022658 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.871757 0.000000 3 P 2.761999 5.221483 0.000000 4 O 1.587527 1.686658 4.088235 0.000000 5 O 1.634381 3.742128 1.653419 2.563131 0.000000 6 O 3.990309 1.586714 6.500854 2.492638 4.932600 7 O 1.584979 4.033133 3.253821 2.480899 2.553453 8 O 3.158501 1.594026 5.607603 2.557538 4.416840 9 O 3.288223 5.321732 1.586317 4.615220 2.555423 10 O 4.067972 6.159899 1.590373 5.107594 2.557303 11 O 8.716797 6.880303 10.871236 7.178406 9.249389 12 O 7.475004 5.482016 9.311860 5.951137 7.684143 13 O 6.668185 4.489399 9.207934 5.144802 7.608195 14 O 1.496850 3.144609 3.137798 2.592102 2.559159 15 O 3.524497 1.473306 5.226715 2.623681 3.810110 16 O 3.083962 5.900900 1.487935 4.528093 2.553221 17 O 8.813441 6.099115 11.209896 7.308221 9.611214 18 O 11.838136 9.387163 14.507042 10.521378 13.025610 19 N 8.929541 6.603756 11.514995 7.436453 9.924077 20 N 10.167449 7.570400 12.748472 8.748603 11.202675 21 C 5.229068 2.637747 7.525335 3.692358 5.907539 22 C 8.025614 5.872367 10.519973 6.491062 8.905802 23 C 6.083645 3.867122 8.410492 4.498254 6.766708 24 C 8.452040 6.257920 10.725777 6.870953 9.077653 25 C 7.399724 5.097761 9.539808 5.817704 7.887006 26 C 9.189779 6.603029 11.721422 7.703988 10.134492 27 C 10.897540 8.464486 13.564284 9.530339 12.049634 28 C 9.647381 7.510940 12.312248 8.230266 10.767203 29 C 10.579421 8.373618 13.283307 9.214113 11.769345 30 H 2.124252 4.864023 2.777382 3.325497 2.605231 31 H 2.714720 2.148387 4.950043 2.654457 3.975852 32 H 4.536001 6.756714 2.143339 5.545129 3.068622 33 H 2.843362 4.721979 2.132780 4.160759 2.613390 34 H 8.482992 6.729301 10.464760 6.961926 8.851065 35 H 8.174419 6.090789 9.889639 6.675956 8.282502 36 H 10.518554 7.816583 13.035447 9.126401 11.508572 37 H 5.203584 2.731672 7.198802 3.727141 5.582892 38 H 5.884683 3.088251 8.214181 4.434810 6.647022 39 H 8.303092 6.438019 10.801777 6.819516 9.218572 40 H 5.690341 3.932301 7.923549 4.136230 6.290813 41 H 9.418318 7.083744 11.677878 7.831990 10.025394 42 H 7.752615 5.207629 9.866809 6.195341 8.229434 43 H 9.570239 7.681242 12.222275 8.185197 10.698445 44 H 11.241745 9.180710 13.973109 9.932833 12.495071 6 7 8 9 10 6 O 0.000000 7 O 4.737410 0.000000 8 O 2.486021 4.204512 0.000000 9 O 6.799995 4.179004 5.431610 0.000000 10 O 7.399354 4.574783 6.806630 2.460180 0.000000 11 O 5.428683 8.888095 7.879175 11.609130 11.352572 12 O 4.396838 8.024808 6.793266 9.924619 9.584232 13 O 2.908986 7.012489 5.066629 9.660982 10.034825 14 O 4.492937 2.649566 2.777208 2.922497 4.569129 15 O 2.621934 4.927788 2.651594 5.148227 5.862879 16 O 7.014796 2.824155 6.111203 2.657100 2.628328 17 O 4.836205 9.518879 6.564708 11.366452 11.912350 18 O 8.146005 12.278319 9.166737 14.551439 15.513496 19 N 5.085048 9.261767 6.938457 11.879069 12.357464 20 N 6.281284 10.722524 7.632635 12.849229 13.629402 21 C 1.453251 6.041479 3.670003 7.809294 8.219406 22 C 4.297861 8.291390 6.468992 11.027283 11.280237 23 C 2.409737 6.584586 4.854076 8.906020 9.067693 24 C 4.781479 8.820647 7.150233 11.282446 11.282930 25 C 3.789880 7.971030 6.171495 10.025683 10.020856 26 C 5.228118 9.738853 6.893736 11.922811 12.530163 27 C 7.139981 11.304299 8.370845 13.696027 14.536705 28 C 5.997482 9.816662 7.651913 12.700182 13.252034 29 C 6.941007 10.792870 8.327709 13.562492 14.281808 30 H 5.681297 0.990225 5.000357 3.830378 4.102306 31 H 3.333192 3.837388 0.987305 4.633598 6.234634 32 H 7.878569 4.745500 7.456446 3.289293 0.972649 33 H 6.224224 3.870946 4.618131 0.984233 3.304556 34 H 5.398676 8.707465 7.884220 11.239590 10.825178 35 H 5.108813 8.823849 7.414919 10.437278 10.063190 36 H 6.654654 11.197426 7.847556 13.030006 13.886559 37 H 2.091629 6.157485 4.049483 7.482111 7.706331 38 H 2.077027 6.786677 3.764144 8.320966 8.958472 39 H 4.854897 8.362747 7.001885 11.424732 11.587684 40 H 2.589255 6.008835 5.047720 8.597596 8.536673 41 H 5.643495 9.856934 7.929717 12.169032 12.204051 42 H 4.031592 8.495012 6.200849 10.194890 10.338294 43 H 6.139846 9.569491 7.860825 12.727493 13.170380 44 H 7.759908 11.344510 9.040332 14.275408 15.025736 11 12 13 14 15 11 O 0.000000 12 O 2.638332 0.000000 13 O 3.202874 3.554080 0.000000 14 O 9.669113 8.390591 7.277926 0.000000 15 O 7.341064 5.470209 5.292734 3.693496 0.000000 16 O 11.231082 9.966221 9.560708 3.545224 6.223384 17 O 4.337274 4.284935 3.032520 9.132429 6.362177 18 O 7.494652 8.549075 6.071988 11.883722 10.032646 19 N 3.585629 4.791833 2.352759 9.397104 7.300141 20 N 5.640492 6.343381 4.185750 10.339481 8.082903 21 C 4.557432 3.242588 2.405966 5.755168 3.013915 22 C 2.385023 3.623339 1.415860 8.685067 6.573303 23 C 3.091618 2.415187 1.429823 6.821808 4.397952 24 C 1.415426 2.466819 2.395119 9.223677 6.665737 25 C 2.425573 1.427306 2.370637 8.148445 5.291738 26 C 4.390096 4.981932 2.979043 9.505617 7.094220 27 C 6.306329 7.414141 4.906370 11.051967 9.139812 28 C 4.418078 6.024703 3.308881 10.082160 8.364936 29 C 5.682057 7.192570 4.455467 10.868787 9.211908 30 H 9.774039 8.853080 7.991130 2.976044 5.610062 31 H 8.744071 7.583410 6.001968 1.946526 2.974086 32 H 11.519688 9.849083 10.387594 5.215676 6.555355 33 H 11.256135 9.662013 9.101355 2.106469 4.682071 34 H 0.976939 1.982599 3.631506 9.502950 7.044748 35 H 3.182852 0.969407 4.296853 9.036478 5.882494 36 H 6.337507 6.733775 4.861633 10.593985 8.185695 37 H 4.891132 2.989533 3.347118 5.791448 2.588646 38 H 4.991632 3.825399 2.582068 6.173619 3.362684 39 H 2.332005 4.181022 2.068495 9.054504 7.268215 40 H 3.048080 2.460140 2.080536 6.633026 4.544521 41 H 2.080391 3.059053 3.236306 10.121949 7.382708 42 H 3.318899 2.091869 2.864900 8.341818 5.214368 43 H 4.232825 6.140160 3.433011 10.113103 8.638048 44 H 6.436903 8.133203 5.309882 11.519379 10.103611 16 17 18 19 20 16 O 0.000000 17 O 11.833339 0.000000 18 O 14.865390 4.569368 0.000000 19 N 11.863608 2.307750 4.061627 0.000000 20 N 13.222135 2.283955 2.286928 2.334801 0.000000 21 C 8.178703 3.718727 7.595603 4.380714 5.514063 22 C 10.854214 2.799065 5.527120 1.469188 3.693610 23 C 8.909058 3.408758 7.216091 3.480305 5.134446 24 C 11.189137 2.926430 6.428058 2.565479 4.406492 25 C 10.146392 2.954565 7.170623 3.463382 4.963742 26 C 12.214538 1.223226 3.591616 1.399988 1.379125 27 C 13.914072 3.619272 1.218549 2.846186 1.414337 28 C 12.526198 3.549234 3.576474 1.383235 2.675429 29 C 13.502836 4.070367 2.396052 2.408658 2.385937 30 H 1.983374 10.483450 13.256163 10.248101 11.707701 31 H 5.436126 7.541720 10.079867 7.910626 8.598690 32 H 2.681117 12.407510 16.018758 12.731558 14.129529 33 H 2.986642 10.770927 13.777704 11.262977 12.148307 34 H 10.890277 4.747582 8.292494 4.369661 6.323479 35 H 10.638220 4.408496 8.778367 5.241474 6.544725 36 H 13.596512 2.470683 2.482398 3.241220 1.014320 37 H 8.002864 4.301259 8.468350 5.242500 6.307724 38 H 8.908532 3.046234 6.841394 4.077944 4.773556 39 H 11.000903 3.843160 5.920857 2.052578 4.386342 40 H 8.328056 4.460320 8.103687 4.224305 6.098396 41 H 12.198039 2.685695 6.040427 2.640410 4.048488 42 H 10.583358 2.331089 6.835059 3.577042 4.557153 43 H 12.326432 4.385433 4.508616 2.081798 3.757281 44 H 14.101426 5.151964 2.704614 3.389599 3.376876 21 22 23 24 25 21 C 0.000000 22 C 3.583492 0.000000 23 C 1.512347 2.344083 0.000000 24 C 3.728633 1.546053 2.409747 0.000000 25 C 2.533143 2.432450 1.536875 1.548203 0.000000 26 C 4.340318 2.475116 3.817501 3.094160 3.593974 27 C 6.559202 4.311474 6.068893 5.253291 6.037172 28 C 5.526146 2.466240 4.613713 3.698894 4.756255 29 C 6.494099 3.730268 5.762930 4.873407 5.869754 30 H 6.960463 9.260548 7.523316 9.752512 8.877527 31 H 4.550099 7.411866 5.737628 8.074087 7.059224 32 H 8.699523 11.588394 9.419341 11.566752 10.362839 33 H 7.301668 10.493282 8.447065 10.849183 9.628236 34 H 4.476362 3.105319 3.115479 1.921923 2.314202 35 H 3.838297 4.241222 3.208623 2.918175 1.961928 36 H 5.822513 4.493011 5.646082 5.027465 5.388264 37 H 1.093414 4.371710 2.147922 4.167419 2.722598 38 H 1.093286 3.645188 2.148440 3.909461 2.849004 39 H 4.362035 1.094513 3.016581 2.143550 3.230028 40 H 2.148314 2.890972 1.098735 2.875939 2.160068 41 H 4.475623 2.205352 3.335819 1.096520 2.214765 42 H 2.615714 2.951477 2.179861 2.178948 1.090592 43 H 5.808428 2.578278 4.740779 3.848068 5.003281 44 H 7.429247 4.590874 6.667685 5.775263 6.843770 26 27 28 29 30 26 C 0.000000 27 C 2.518844 0.000000 28 C 2.418930 2.429817 0.000000 29 C 2.847230 1.455137 1.349296 0.000000 30 H 10.723184 12.289572 10.797632 11.773662 0.000000 31 H 7.879480 9.312066 8.592864 9.258278 4.500619 32 H 12.992411 15.007045 13.595662 14.672182 4.176926 33 H 11.282329 12.958246 12.044169 12.849908 3.682915 34 H 5.015477 7.109582 5.314111 6.573730 9.553075 35 H 5.237597 7.695531 6.522529 7.610552 9.631123 36 H 2.028893 2.072234 3.689603 3.306359 12.171845 37 H 5.107987 7.446425 6.464145 7.446987 7.003291 38 H 3.734609 5.889286 5.241115 6.033941 7.710584 39 H 3.338322 4.713050 2.463036 3.812045 9.314351 40 H 4.780948 6.928118 5.209983 6.449185 6.915842 41 H 2.871903 4.938759 3.751552 4.739173 10.793234 42 H 3.271633 5.789554 4.953155 5.889695 9.401834 43 H 3.359927 3.432226 1.084596 2.131205 10.531470 44 H 3.928830 2.187396 2.125578 1.081662 12.311060 31 32 33 34 35 31 H 0.000000 32 H 6.918412 0.000000 33 H 3.761799 4.111276 0.000000 34 H 8.706103 10.971104 10.957191 0.000000 35 H 8.201283 10.353515 10.200945 2.510359 0.000000 36 H 8.796331 14.438771 12.320525 6.935701 6.823932 37 H 4.806483 8.198992 7.077812 4.595586 3.440394 38 H 4.700811 9.509663 7.736052 5.034352 4.258542 39 H 7.902907 11.819080 10.909217 3.182948 4.874868 40 H 5.832623 8.792146 8.216085 2.918497 3.398562 41 H 8.876621 12.516786 11.723640 2.564167 3.189959 42 H 7.106311 10.763443 9.763470 3.247718 2.188773 43 H 8.764898 13.443575 12.101670 5.165606 6.736326 44 H 9.937507 15.390656 13.545317 7.366935 8.585708 36 37 38 39 40 36 H 0.000000 37 H 6.523566 0.000000 38 H 4.957444 1.791194 0.000000 39 H 5.284275 5.152101 4.569599 0.000000 40 H 6.676247 2.538238 3.051963 3.219197 0.000000 41 H 4.581209 4.855915 4.450765 2.821155 3.923874 42 H 4.793155 2.716508 2.550314 3.925711 3.038783 43 H 4.770935 6.749462 5.712359 2.101738 5.120337 44 H 4.219852 8.412366 7.008332 4.473268 7.270004 41 42 43 44 41 H 0.000000 42 H 2.396641 0.000000 43 H 4.082585 5.413622 0.000000 44 H 5.666291 6.929650 2.487884 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.894503 -0.621802 0.625070 2 15 0 -1.402484 -0.637313 -0.802023 3 15 0 -6.485215 0.167207 0.082559 4 8 0 -2.418226 -0.074690 0.421309 5 8 0 -4.872886 0.520343 -0.014832 6 8 0 -0.002192 -0.243433 -0.168225 7 8 0 -4.101250 -0.506077 2.192239 8 8 0 -1.454342 -2.216457 -0.590996 9 8 0 -6.710845 -0.925834 -1.044719 10 8 0 -7.197806 1.436184 -0.558688 11 8 0 3.858916 3.320391 1.196182 12 8 0 2.149974 3.537918 -0.802066 13 8 0 2.698313 0.373415 0.720016 14 8 0 -4.161304 -1.937804 -0.036381 15 8 0 -1.748984 -0.067082 -2.115571 16 8 0 -6.816032 -0.157033 1.496553 17 8 0 4.592301 0.116960 -1.634387 18 8 0 7.676017 -2.962607 -0.261037 19 7 0 5.015146 -0.026108 0.629777 20 7 0 6.128673 -1.401734 -0.893051 21 6 0 0.961972 0.523888 -0.938643 22 6 0 3.968535 0.949202 0.964277 23 6 0 1.850237 1.286386 0.018841 24 6 0 4.024359 2.305244 0.223795 25 6 0 2.787657 2.264548 -0.706712 26 6 0 5.195706 -0.403401 -0.706267 27 6 0 6.888954 -2.095839 0.076763 28 6 0 5.698731 -0.671281 1.644568 29 6 0 6.603970 -1.649001 1.431954 30 1 0 -5.071463 -0.469387 2.386882 31 1 0 -2.389602 -2.532613 -0.580658 32 1 0 -7.538806 2.033126 0.129371 33 1 0 -6.017332 -1.621310 -0.980947 34 1 0 3.240435 3.963379 0.798113 35 1 0 2.481437 3.987039 -1.594639 36 1 0 6.271825 -1.681286 -1.857521 37 1 0 0.435375 1.221187 -1.595929 38 1 0 1.561334 -0.170467 -1.533547 39 1 0 4.093119 1.155893 2.031852 40 1 0 1.230745 1.848116 0.731516 41 1 0 4.963200 2.433958 -0.327899 42 1 0 3.069008 1.880673 -1.687973 43 1 0 5.455885 -0.323008 2.642606 44 1 0 7.127165 -2.123844 2.250969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3223445 0.0461711 0.0437403 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3631.5975429882 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17355426 A.U. after 11 cycles Convg = 0.9418D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000982342 RMS 0.000164856 Step number 37 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 1.17D-01 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00240 0.00274 0.00420 0.00435 0.00535 Eigenvalues --- 0.00960 0.01179 0.01289 0.01853 0.02423 Eigenvalues --- 0.02498 0.02585 0.02602 0.02620 0.02665 Eigenvalues --- 0.02786 0.02802 0.02833 0.03214 0.03380 Eigenvalues --- 0.03582 0.04255 0.04570 0.04966 0.05288 Eigenvalues --- 0.05373 0.05456 0.05477 0.05515 0.05614 Eigenvalues --- 0.05729 0.05772 0.06007 0.06607 0.06696 Eigenvalues --- 0.06941 0.07703 0.08301 0.08858 0.11205 Eigenvalues --- 0.11657 0.13336 0.13857 0.14261 0.14620 Eigenvalues --- 0.15185 0.15278 0.15505 0.15655 0.15801 Eigenvalues --- 0.15935 0.15977 0.16005 0.16020 0.16108 Eigenvalues --- 0.16156 0.16542 0.16948 0.17357 0.17612 Eigenvalues --- 0.17954 0.18525 0.19009 0.20623 0.20847 Eigenvalues --- 0.21665 0.22073 0.22123 0.22394 0.22461 Eigenvalues --- 0.23056 0.23598 0.23746 0.24432 0.24687 Eigenvalues --- 0.25033 0.25371 0.26612 0.27745 0.28234 Eigenvalues --- 0.28629 0.32024 0.33689 0.33872 0.34003 Eigenvalues --- 0.34312 0.34358 0.34888 0.36453 0.37699 Eigenvalues --- 0.38343 0.40162 0.41574 0.42610 0.46323 Eigenvalues --- 0.48495 0.48631 0.49129 0.51072 0.51292 Eigenvalues --- 0.51602 0.53325 0.55345 0.56357 0.58567 Eigenvalues --- 0.61075 0.61528 0.62582 0.66100 0.76937 Eigenvalues --- 0.77184 0.77906 0.79589 0.88622 0.90920 Eigenvalues --- 0.93264 0.93757 0.94697 0.95492 0.97374 Eigenvalues --- 0.98411 0.99669 0.99974 1.00618 1.01587 Eigenvalues --- 1.041601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.490 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.39375 -0.13858 -0.53682 0.11769 0.16720 DIIS coeff's: 0.06827 -0.10811 0.02727 -0.04257 0.06754 DIIS coeff's: -0.01565 Cosine: 0.625 > 0.500 Length: 1.446 GDIIS step was calculated using 11 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.01307082 RMS(Int)= 0.00005570 Iteration 2 RMS(Cart)= 0.00011182 RMS(Int)= 0.00001496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001496 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99999 -0.00042 -0.00037 -0.00052 -0.00089 2.99910 R2 3.08853 -0.00021 -0.00100 -0.00032 -0.00132 3.08721 R3 2.99518 0.00018 0.00027 0.00018 0.00044 2.99562 R4 2.82864 0.00012 0.00035 0.00027 0.00062 2.82926 R5 3.18732 0.00078 0.00153 0.00108 0.00261 3.18993 R6 2.99845 -0.00041 0.00006 -0.00055 -0.00048 2.99797 R7 3.01227 -0.00028 -0.00043 -0.00042 -0.00085 3.01143 R8 2.78415 -0.00043 -0.00017 -0.00030 -0.00047 2.78367 R9 3.12451 -0.00008 0.00020 0.00051 0.00071 3.12522 R10 2.99770 0.00016 -0.00055 0.00006 -0.00049 2.99721 R11 3.00537 -0.00014 0.00023 -0.00014 0.00008 3.00545 R12 2.81179 -0.00033 -0.00029 -0.00020 -0.00049 2.81130 R13 2.74625 -0.00012 0.00016 -0.00013 0.00003 2.74627 R14 1.87125 -0.00053 -0.00059 -0.00038 -0.00097 1.87028 R15 1.86574 -0.00098 0.00001 -0.00107 -0.00105 1.86468 R16 1.85993 0.00030 0.00019 0.00085 0.00104 1.86097 R17 1.83804 -0.00023 -0.00003 -0.00025 -0.00028 1.83776 R18 2.67477 -0.00011 -0.00006 -0.00064 -0.00069 2.67407 R19 1.84615 -0.00003 0.00026 -0.00031 -0.00005 1.84610 R20 2.69722 0.00021 0.00078 0.00009 0.00087 2.69809 R21 1.83191 -0.00005 0.00001 -0.00006 -0.00005 1.83187 R22 2.67559 0.00020 -0.00053 0.00026 -0.00028 2.67530 R23 2.70197 -0.00035 -0.00016 -0.00047 -0.00061 2.70136 R24 2.31156 0.00005 0.00028 0.00004 0.00032 2.31189 R25 2.30272 0.00000 0.00001 0.00001 0.00002 2.30274 R26 2.77636 -0.00028 0.00096 -0.00024 0.00072 2.77708 R27 2.64559 -0.00003 -0.00066 -0.00001 -0.00066 2.64493 R28 2.61393 0.00011 -0.00001 0.00012 0.00012 2.61405 R29 2.60617 -0.00006 -0.00012 -0.00004 -0.00016 2.60601 R30 2.67271 0.00000 0.00001 0.00001 0.00002 2.67273 R31 1.91679 -0.00006 -0.00005 -0.00004 -0.00009 1.91670 R32 2.85792 0.00004 0.00069 -0.00046 0.00023 2.85815 R33 2.06625 -0.00001 0.00001 -0.00003 -0.00002 2.06623 R34 2.06601 -0.00001 -0.00014 0.00002 -0.00011 2.06590 R35 2.92162 -0.00002 -0.00060 0.00047 -0.00016 2.92146 R36 2.06833 -0.00007 -0.00013 -0.00016 -0.00029 2.06804 R37 2.90427 0.00020 0.00007 0.00046 0.00056 2.90484 R38 2.07631 0.00006 -0.00016 0.00026 0.00010 2.07641 R39 2.92568 -0.00000 0.00073 -0.00070 0.00002 2.92570 R40 2.07212 0.00010 0.00051 -0.00020 0.00031 2.07243 R41 2.06092 0.00004 -0.00044 0.00028 -0.00016 2.06076 R42 2.74981 -0.00006 -0.00017 -0.00005 -0.00023 2.74958 R43 2.54980 0.00001 0.00006 0.00000 0.00006 2.54986 R44 2.04959 -0.00007 -0.00007 -0.00006 -0.00012 2.04946 R45 2.04405 -0.00004 -0.00003 -0.00003 -0.00007 2.04398 A1 1.83961 -0.00018 -0.00003 0.00011 0.00008 1.83969 A2 1.79574 0.00005 0.00100 0.00005 0.00105 1.79679 A3 1.99547 0.00025 0.00059 0.00014 0.00073 1.99620 A4 1.83177 0.00021 -0.00069 0.00029 -0.00040 1.83136 A5 1.91206 -0.00038 -0.00029 -0.00027 -0.00056 1.91151 A6 2.06903 0.00003 -0.00059 -0.00026 -0.00085 2.06818 A7 1.73042 0.00022 0.00103 0.00081 0.00184 1.73226 A8 1.78733 -0.00017 -0.00031 -0.00071 -0.00101 1.78632 A9 1.95618 -0.00013 -0.00185 -0.00017 -0.00202 1.95415 A10 1.79440 -0.00016 -0.00129 -0.00082 -0.00211 1.79229 A11 2.05737 0.00002 0.00073 0.00025 0.00098 2.05835 A12 2.08726 0.00020 0.00153 0.00056 0.00209 2.08935 A13 1.81729 -0.00057 -0.00065 0.00067 0.00002 1.81731 A14 1.81601 0.00022 -0.00027 0.00000 -0.00027 1.81574 A15 1.89581 0.00022 -0.00085 0.00002 -0.00083 1.89498 A16 1.77168 0.00012 0.00031 -0.00025 0.00006 1.77174 A17 2.08695 0.00020 0.00110 0.00038 0.00148 2.08843 A18 2.04589 -0.00024 0.00014 -0.00072 -0.00057 2.04532 A19 2.13904 -0.00014 -0.00087 0.00018 -0.00069 2.13835 A20 1.99482 -0.00080 -0.00050 0.00051 0.00001 1.99483 A21 2.09997 0.00014 0.00004 0.00080 0.00083 2.10080 A22 1.90167 -0.00006 -0.00014 0.00082 0.00068 1.90235 A23 1.92776 0.00014 0.00081 -0.00014 0.00067 1.92844 A24 1.91838 -0.00020 -0.00157 0.00144 -0.00013 1.91825 A25 1.94073 0.00001 0.00093 -0.00061 0.00032 1.94106 A26 1.84015 -0.00002 0.00051 -0.00117 -0.00066 1.83950 A27 1.89145 0.00006 -0.00060 0.00048 -0.00013 1.89132 A28 1.93591 0.00003 0.00116 0.00013 0.00140 1.93731 A29 2.08066 -0.00020 0.00037 -0.00012 0.00024 2.08090 A30 2.08823 0.00018 0.00011 0.00028 0.00037 2.08860 A31 2.10678 0.00003 -0.00001 0.00007 0.00006 2.10684 A32 2.24726 0.00000 -0.00013 0.00006 -0.00007 2.24719 A33 2.00839 0.00000 0.00015 -0.00005 0.00011 2.00850 A34 2.02738 -0.00001 -0.00002 0.00001 -0.00001 2.02737 A35 1.89679 0.00001 0.00033 -0.00060 -0.00026 1.89653 A36 1.91333 0.00003 -0.00035 0.00127 0.00091 1.91425 A37 1.89320 -0.00001 -0.00025 -0.00007 -0.00033 1.89287 A38 1.91976 -0.00001 -0.00004 -0.00064 -0.00068 1.91908 A39 1.92061 -0.00003 0.00013 0.00018 0.00030 1.92091 A40 1.91979 0.00001 0.00018 -0.00012 0.00006 1.91985 A41 1.90695 0.00008 0.00079 0.00038 0.00115 1.90810 A42 1.88226 -0.00001 0.00010 -0.00015 -0.00002 1.88224 A43 1.92536 -0.00005 -0.00037 -0.00084 -0.00122 1.92414 A44 2.03475 -0.00020 -0.00088 0.00008 -0.00082 2.03393 A45 1.84040 0.00010 -0.00037 0.00000 -0.00037 1.84003 A46 1.87278 0.00008 0.00071 0.00047 0.00119 1.87397 A47 1.91444 -0.00001 0.00051 0.00036 0.00084 1.91528 A48 1.85056 0.00003 0.00101 0.00078 0.00187 1.85243 A49 1.92067 0.00005 -0.00090 0.00036 -0.00057 1.92011 A50 1.96087 0.00000 -0.00034 -0.00055 -0.00094 1.95993 A51 1.91480 -0.00004 -0.00052 -0.00042 -0.00093 1.91388 A52 1.90152 -0.00002 0.00027 -0.00047 -0.00021 1.90131 A53 1.87109 -0.00000 -0.00052 0.00103 0.00052 1.87162 A54 1.91599 0.00013 0.00065 -0.00010 0.00054 1.91653 A55 1.94071 -0.00006 0.00016 -0.00071 -0.00055 1.94016 A56 1.80901 -0.00003 0.00026 0.00038 0.00066 1.80966 A57 1.95503 -0.00002 -0.00039 -0.00024 -0.00065 1.95438 A58 1.96560 -0.00001 -0.00016 -0.00022 -0.00038 1.96521 A59 1.90376 -0.00000 -0.00009 0.00006 -0.00007 1.90369 A60 1.95367 0.00008 0.00034 -0.00005 0.00027 1.95394 A61 1.94892 -0.00005 -0.00077 -0.00014 -0.00089 1.94802 A62 1.79283 -0.00002 0.00040 -0.00003 0.00045 1.79328 A63 1.93703 -0.00002 -0.00032 0.00058 0.00026 1.93728 A64 1.92192 0.00002 0.00053 -0.00039 0.00011 1.92203 A65 2.14817 -0.00012 -0.00001 -0.00026 -0.00028 2.14790 A66 2.13991 0.00013 -0.00024 0.00034 0.00009 2.14000 A67 1.99499 -0.00001 0.00026 -0.00008 0.00019 1.99518 A68 2.10158 -0.00001 0.00002 -0.00004 -0.00002 2.10156 A69 2.21818 -0.00002 -0.00000 0.00002 0.00002 2.21820 A70 1.96343 0.00003 -0.00001 0.00001 -0.00001 1.96343 A71 2.15787 -0.00006 -0.00002 -0.00007 -0.00008 2.15779 A72 1.99837 0.00003 0.00011 -0.00004 0.00007 1.99844 A73 2.12692 0.00003 -0.00009 0.00011 0.00002 2.12693 A74 2.09515 0.00000 -0.00001 0.00001 -0.00000 2.09515 A75 2.06649 0.00001 0.00008 0.00005 0.00013 2.06662 A76 2.12151 -0.00002 -0.00007 -0.00006 -0.00013 2.12139 D1 -1.77743 0.00028 -0.00080 -0.00012 -0.00091 -1.77835 D2 2.59062 0.00009 -0.00041 -0.00049 -0.00090 2.58972 D3 0.32339 -0.00016 -0.00083 -0.00029 -0.00112 0.32227 D4 -3.14117 -0.00008 -0.00385 0.00081 -0.00304 3.13898 D5 -1.25199 -0.00001 -0.00301 0.00101 -0.00200 -1.25399 D6 0.98722 -0.00007 -0.00436 0.00072 -0.00365 0.98357 D7 2.74712 -0.00035 -0.00499 -0.00435 -0.00933 2.73779 D8 0.82610 -0.00025 -0.00508 -0.00459 -0.00967 0.81643 D9 -1.31469 0.00005 -0.00374 -0.00430 -0.00805 -1.32274 D10 -2.75084 0.00017 0.00187 0.00144 0.00331 -2.74753 D11 -0.91144 0.00002 0.00073 0.00064 0.00137 -0.91007 D12 1.34720 0.00007 0.00128 0.00073 0.00201 1.34921 D13 -2.23848 0.00014 0.00874 0.00481 0.01355 -2.22493 D14 2.21112 0.00029 0.00907 0.00551 0.01458 2.22570 D15 -0.12561 0.00014 0.00755 0.00530 0.01285 -0.11276 D16 0.93101 -0.00014 0.00383 -0.00102 0.00280 0.93381 D17 2.72047 0.00000 0.00447 -0.00059 0.00389 2.72436 D18 -1.24332 0.00005 0.00553 -0.00057 0.00496 -1.23837 D19 -1.32096 0.00021 0.00969 0.00240 0.01210 -1.30886 D20 3.11277 0.00020 0.00967 0.00246 0.01212 3.12489 D21 0.92090 0.00023 0.01012 0.00330 0.01342 0.93432 D22 0.82977 -0.00019 -0.00299 -0.00353 -0.00652 0.82325 D23 2.71230 -0.00008 -0.00337 -0.00342 -0.00679 2.70551 D24 -1.28949 -0.00014 -0.00204 -0.00435 -0.00640 -1.29589 D25 -1.75391 -0.00035 -0.00067 -0.00155 -0.00222 -1.75613 D26 2.64576 0.00015 0.00000 -0.00218 -0.00218 2.64358 D27 0.33921 -0.00006 -0.00186 -0.00194 -0.00380 0.33541 D28 2.68701 -0.00008 -0.00214 -0.00534 -0.00748 2.67953 D29 0.58829 -0.00009 -0.00208 -0.00496 -0.00704 0.58125 D30 -1.50828 -0.00011 -0.00194 -0.00552 -0.00746 -1.51574 D31 -2.38701 0.00001 -0.00184 0.00281 0.00095 -2.38605 D32 -0.43305 0.00003 -0.00149 0.00373 0.00225 -0.43080 D33 1.75381 0.00007 -0.00111 0.00286 0.00175 1.75556 D34 -2.63992 0.00002 0.00266 0.00152 0.00420 -2.63571 D35 1.67131 0.00000 0.00204 0.00155 0.00356 1.67486 D36 -0.49263 -0.00004 0.00167 0.00221 0.00388 -0.48874 D37 -2.34575 0.00022 0.00821 0.00208 0.01028 -2.33546 D38 -0.11830 0.00002 0.00771 0.00233 0.01001 -0.10828 D39 1.92191 0.00008 0.00841 0.00234 0.01075 1.93267 D40 2.53165 -0.00000 -0.00818 -0.00272 -0.01088 2.52077 D41 0.41048 -0.00002 -0.00865 -0.00272 -0.01134 0.39914 D42 -1.64337 -0.00003 -0.00906 -0.00279 -0.01185 -1.65522 D43 1.17257 -0.00002 -0.00055 -0.00094 -0.00148 1.17109 D44 -0.96609 0.00007 -0.00069 -0.00110 -0.00179 -0.96788 D45 -3.04132 0.00002 -0.00080 -0.00174 -0.00254 -3.04386 D46 -1.83857 -0.00007 -0.00453 -0.00286 -0.00738 -1.84595 D47 2.30595 0.00002 -0.00466 -0.00302 -0.00769 2.29826 D48 0.23072 -0.00003 -0.00478 -0.00366 -0.00844 0.22228 D49 0.10297 -0.00004 -0.00204 -0.00195 -0.00399 0.09898 D50 -3.05424 -0.00008 -0.00177 -0.00208 -0.00385 -3.05809 D51 3.11270 0.00002 0.00199 0.00000 0.00199 3.11469 D52 -0.04451 -0.00002 0.00226 -0.00012 0.00213 -0.04238 D53 3.05454 0.00004 0.00205 0.00191 0.00396 3.05850 D54 -0.09497 0.00004 0.00236 0.00213 0.00448 -0.09048 D55 0.04539 0.00001 -0.00201 -0.00003 -0.00204 0.04335 D56 -3.10412 0.00001 -0.00171 0.00019 -0.00151 -3.10564 D57 -3.13247 -0.00003 -0.00073 -0.00034 -0.00107 -3.13354 D58 0.02466 0.00001 -0.00100 -0.00021 -0.00121 0.02345 D59 -0.01092 0.00002 -0.00038 0.00107 0.00069 -0.01023 D60 -3.13698 0.00006 -0.00065 0.00120 0.00055 -3.13642 D61 3.13807 0.00000 -0.00023 -0.00001 -0.00024 3.13783 D62 -0.00189 0.00001 -0.00059 0.00061 0.00002 -0.00187 D63 0.01670 -0.00005 -0.00058 -0.00144 -0.00202 0.01468 D64 -3.12326 -0.00004 -0.00095 -0.00081 -0.00176 -3.12502 D65 1.21405 -0.00004 -0.00625 -0.00053 -0.00680 1.20724 D66 -3.01560 -0.00001 -0.00486 0.00033 -0.00450 -3.02011 D67 -0.89767 -0.00006 -0.00512 -0.00093 -0.00605 -0.90371 D68 -2.97441 -0.00000 -0.00649 0.00027 -0.00626 -2.98066 D69 -0.92087 0.00002 -0.00511 0.00113 -0.00396 -0.92483 D70 1.19707 -0.00003 -0.00537 -0.00014 -0.00550 1.19157 D71 -0.85667 -0.00001 -0.00621 -0.00018 -0.00643 -0.86309 D72 1.19687 0.00002 -0.00483 0.00068 -0.00413 1.19274 D73 -2.96838 -0.00004 -0.00509 -0.00059 -0.00567 -2.97405 D74 1.80913 0.00008 -0.00289 -0.00053 -0.00341 1.80572 D75 -0.21695 -0.00005 -0.00352 -0.00103 -0.00454 -0.22150 D76 -2.34059 -0.00001 -0.00328 -0.00087 -0.00414 -2.34473 D77 -2.32258 0.00005 -0.00238 -0.00010 -0.00249 -2.32507 D78 1.93452 -0.00009 -0.00301 -0.00060 -0.00362 1.93090 D79 -0.18912 -0.00004 -0.00278 -0.00044 -0.00322 -0.19234 D80 -0.26496 0.00011 -0.00288 0.00029 -0.00260 -0.26755 D81 -2.29104 -0.00002 -0.00351 -0.00021 -0.00373 -2.29477 D82 1.86851 0.00002 -0.00328 -0.00005 -0.00333 1.86518 D83 -2.59749 -0.00010 0.00555 0.00196 0.00751 -2.58998 D84 -0.52225 -0.00002 0.00611 0.00191 0.00803 -0.51422 D85 1.53132 -0.00002 0.00681 0.00170 0.00851 1.53984 D86 1.59461 -0.00011 0.00448 0.00134 0.00582 1.60043 D87 -2.61333 -0.00003 0.00504 0.00129 0.00633 -2.60700 D88 -0.55977 -0.00003 0.00573 0.00108 0.00682 -0.55294 D89 -0.53091 -0.00004 0.00518 0.00257 0.00776 -0.52315 D90 1.54433 0.00004 0.00574 0.00252 0.00827 1.55260 D91 -2.68528 0.00004 0.00643 0.00231 0.00876 -2.67652 D92 0.48406 -0.00001 -0.00110 -0.00197 -0.00307 0.48100 D93 -1.55591 -0.00003 -0.00139 -0.00200 -0.00336 -1.55927 D94 2.66304 -0.00001 -0.00147 -0.00248 -0.00395 2.65909 D95 2.47819 0.00003 -0.00129 -0.00064 -0.00190 2.47629 D96 0.43822 0.00001 -0.00157 -0.00067 -0.00220 0.43602 D97 -1.62602 0.00003 -0.00165 -0.00115 -0.00279 -1.62880 D98 -1.68844 -0.00002 -0.00168 -0.00080 -0.00248 -1.69092 D99 2.55477 -0.00004 -0.00197 -0.00083 -0.00277 2.55200 D100 0.49053 -0.00001 -0.00205 -0.00131 -0.00336 0.48717 D101 -3.14146 -0.00001 0.00059 -0.00003 0.00056 -3.14090 D102 -0.00810 -0.00001 0.00073 0.00002 0.00075 -0.00735 D103 -0.00163 -0.00002 0.00099 -0.00071 0.00028 -0.00135 D104 3.13173 -0.00001 0.00113 -0.00066 0.00047 3.13220 D105 -0.02008 0.00002 0.00024 0.00048 0.00072 -0.01936 D106 3.13001 0.00001 0.00010 0.00043 0.00052 3.13053 D107 3.12999 0.00001 -0.00009 0.00025 0.00016 3.13015 D108 -0.00311 0.00001 -0.00023 0.00019 -0.00004 -0.00315 Item Value Threshold Converged? Maximum Force 0.000982 0.002500 YES RMS Force 0.000165 0.001667 YES Maximum Displacement 0.078743 0.010000 NO RMS Displacement 0.013073 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.872030 0.000000 3 P 2.761733 5.220681 0.000000 4 O 1.587058 1.688041 4.087762 0.000000 5 O 1.633681 3.742547 1.653794 2.562278 0.000000 6 O 3.991405 1.586458 6.502494 2.495470 4.935061 7 O 1.585212 4.034680 3.254486 2.481755 2.552683 8 O 3.156453 1.593577 5.603515 2.557253 4.414685 9 O 3.279802 5.314521 1.586057 4.608357 2.555540 10 O 4.067551 6.155347 1.590418 5.106922 2.557365 11 O 8.713993 6.883728 10.871388 7.176968 9.248969 12 O 7.466961 5.484800 9.304768 5.943852 7.676643 13 O 6.659765 4.486498 9.200298 5.137357 7.600456 14 O 1.497180 3.144880 3.134838 2.592584 2.558338 15 O 3.523514 1.473055 5.224063 2.622883 3.809065 16 O 3.090107 5.906222 1.487677 4.531845 2.552572 17 O 8.787524 6.073142 11.182062 7.282504 9.583737 18 O 11.830937 9.373911 14.496780 10.513903 13.015445 19 N 8.920002 6.593733 11.505653 7.427557 9.914605 20 N 10.152125 7.551830 12.730574 8.733495 11.185154 21 C 5.226210 2.638163 7.522068 3.689372 5.904272 22 C 8.019396 5.869154 10.515072 6.485860 8.900642 23 C 6.075905 3.865489 8.403630 4.491077 6.759561 24 C 8.445222 6.256317 10.720354 6.864936 9.071830 25 C 7.391869 5.097088 9.532269 5.810198 7.879091 26 C 9.172340 6.584371 11.702571 7.686879 10.115861 27 C 10.890597 8.452638 13.555139 9.523300 12.040460 28 C 9.647912 7.508674 12.313061 8.231162 10.767486 29 C 10.580426 8.369688 13.283615 9.214971 11.769071 30 H 2.124575 4.864800 2.776667 3.324331 2.600968 31 H 2.714082 2.148044 4.945913 2.655270 3.974041 32 H 4.540113 6.756416 2.143488 5.548972 3.069781 33 H 2.830017 4.710721 2.132852 4.148646 2.610703 34 H 8.479182 6.733414 10.464072 6.959477 8.849792 35 H 8.163666 6.090749 9.878637 6.665809 8.271176 36 H 10.498893 7.793556 13.011936 9.106988 11.485816 37 H 5.197412 2.731399 7.192107 3.720408 5.576034 38 H 5.887071 3.091875 8.214346 4.436369 6.647148 39 H 8.302251 6.439643 10.803568 6.820243 9.220023 40 H 5.678308 3.928507 7.913079 4.125463 6.279913 41 H 9.410500 7.080113 11.670968 7.824717 10.018112 42 H 7.744385 5.205480 9.857002 6.186915 8.219344 43 H 9.577442 7.685582 12.230862 8.192874 10.706166 44 H 11.248707 9.181104 13.979764 9.939181 12.500677 6 7 8 9 10 6 O 0.000000 7 O 4.740450 0.000000 8 O 2.483376 4.203264 0.000000 9 O 6.793759 4.169740 5.417789 0.000000 10 O 7.400212 4.580708 6.798168 2.460070 0.000000 11 O 5.433535 8.882797 7.881736 11.607047 11.357557 12 O 4.401248 8.012346 6.797931 9.921309 9.578057 13 O 2.905428 7.002965 5.065798 9.648219 10.028270 14 O 4.492663 2.649382 2.775251 2.907737 4.562248 15 O 2.622273 4.927657 2.652598 5.144002 5.853258 16 O 7.021354 2.829492 6.116675 2.657797 2.627692 17 O 4.809252 9.495659 6.545097 11.333927 11.880614 18 O 8.131702 12.277726 9.158487 14.529422 15.498467 19 N 5.074044 9.254725 6.930573 11.861685 12.348208 20 N 6.261777 10.711963 7.619209 12.822493 13.607297 21 C 1.453266 6.038856 3.674132 7.803083 8.213437 22 C 4.294484 8.285275 6.466720 11.016426 11.277288 23 C 2.409624 6.575760 4.854447 8.896408 9.061437 24 C 4.780290 8.812477 7.150231 11.274591 11.279221 25 C 3.789891 7.961110 6.174174 10.018366 10.012881 26 C 5.208214 9.724655 6.879714 11.896879 12.508562 27 C 7.126918 11.302999 8.363388 13.675988 14.524077 28 C 5.994197 9.820952 7.651194 12.690616 13.253445 29 C 6.935677 10.799126 8.326551 13.551201 14.281055 30 H 5.683092 0.989712 5.000893 3.822877 4.106292 31 H 3.331398 3.837810 0.986748 4.618275 6.225128 32 H 7.884696 4.757681 7.453181 3.288697 0.972498 33 H 6.212158 3.855950 4.600644 0.984783 3.303666 34 H 5.404514 8.699999 7.887414 11.238867 10.829496 35 H 5.110330 8.809058 7.418393 10.431675 10.051274 36 H 6.631222 11.182950 7.830957 12.998215 13.856951 37 H 2.092287 6.150554 4.053371 7.476131 7.696004 38 H 2.076758 6.789865 3.775409 8.317967 8.952985 39 H 4.857117 8.361979 7.001800 11.418983 11.593927 40 H 2.590863 5.995458 5.044141 8.584392 8.529302 41 H 5.639726 9.848336 7.928642 12.159952 12.197720 42 H 4.029264 8.485637 6.205156 10.186111 10.324814 43 H 6.143482 9.580181 7.865148 12.725087 13.181535 44 H 7.758619 11.357562 9.043221 14.269122 15.031819 11 12 13 14 15 11 O 0.000000 12 O 2.638464 0.000000 13 O 3.200954 3.553542 0.000000 14 O 9.668297 8.387923 7.272181 0.000000 15 O 7.347734 5.477647 5.292293 3.693483 0.000000 16 O 11.227694 9.953976 9.555106 3.553776 6.225360 17 O 4.339214 4.282332 3.030146 9.108626 6.335593 18 O 7.492905 8.546125 6.077082 11.875864 10.015113 19 N 3.586430 4.791054 2.353911 9.387874 7.290183 20 N 5.640210 6.340625 4.188503 10.324485 8.061719 21 C 4.560062 3.245738 2.406519 5.755078 3.015034 22 C 2.385125 3.623686 1.415710 8.680100 6.571766 23 C 3.094622 2.415744 1.429501 6.817105 4.398592 24 C 1.415058 2.467430 2.394914 9.219488 6.666571 25 C 2.425746 1.427767 2.372296 8.144885 5.293699 26 C 4.390990 4.979949 2.979733 9.489179 7.074695 27 C 6.304799 7.411615 4.911221 11.044603 9.124689 28 C 4.416544 6.023950 3.313754 10.082015 8.361388 29 C 5.679924 7.190985 4.461305 10.868910 9.205343 30 H 9.764728 8.835530 7.979825 2.979229 5.608300 31 H 8.746000 7.586307 6.000304 1.945465 2.973790 32 H 11.527935 9.842492 10.385540 5.213524 6.547959 33 H 11.247132 9.654280 9.083031 2.087161 4.676263 34 H 0.976914 1.981750 3.628582 9.501939 7.052925 35 H 3.184143 0.969381 4.297676 9.031714 5.886399 36 H 6.337252 6.730388 4.864048 10.574946 8.159108 37 H 4.895103 2.994165 3.347527 5.789494 2.590579 38 H 4.990113 3.826581 2.585797 6.179649 3.364542 39 H 2.334074 4.183392 2.067385 9.053457 7.271732 40 H 3.057306 2.458142 2.079894 6.623717 4.542898 41 H 2.079815 3.060562 3.237173 10.116813 7.381021 42 H 3.318159 2.091589 2.870942 8.338761 5.213177 43 H 4.230730 6.140304 3.438089 10.119034 8.641374 44 H 6.433859 8.131657 5.316513 11.524985 10.100796 16 17 18 19 20 16 O 0.000000 17 O 11.811066 0.000000 18 O 14.867010 4.569509 0.000000 19 N 11.859369 2.307411 4.061527 0.000000 20 N 13.213192 2.284084 2.286935 2.334575 0.000000 21 C 8.178443 3.694954 7.584410 4.371917 5.498462 22 C 10.851196 2.798812 5.527713 1.469568 3.693985 23 C 8.902642 3.396857 7.213642 3.477878 5.128868 24 C 11.182890 2.928438 6.425406 2.565076 4.405325 25 C 10.137660 2.949936 7.167205 3.461786 4.959990 26 C 12.202191 1.223397 3.591519 1.399637 1.379040 27 C 13.915145 3.619390 1.218560 2.846078 1.414346 28 C 12.533725 3.549120 3.576424 1.383296 2.675318 29 C 13.512260 4.070362 2.395963 2.408688 2.385839 30 H 1.988035 10.458464 13.256363 10.239907 11.696710 31 H 5.443459 7.521042 10.071936 7.902680 8.584949 32 H 2.680037 12.380035 16.011536 12.728440 14.113722 33 H 2.990179 10.734898 13.751732 11.239785 12.117649 34 H 10.884129 4.747533 8.289649 4.369385 6.321742 35 H 10.622225 4.408433 8.775345 5.241856 6.542805 36 H 13.582813 2.470867 2.482358 3.240934 1.014273 37 H 7.997186 4.279829 8.457028 5.235175 6.292963 38 H 8.914128 3.016712 6.826414 4.065597 4.753487 39 H 11.003789 3.843032 5.920395 2.052513 4.386025 40 H 8.316225 4.451273 8.106450 4.227662 6.097072 41 H 12.190970 2.692383 6.034911 2.639204 4.046710 42 H 10.574265 2.327429 6.831418 3.576207 4.553563 43 H 12.340761 4.385219 4.508507 2.081845 3.757106 44 H 14.118171 5.151930 2.704624 3.389568 3.376806 21 22 23 24 25 21 C 0.000000 22 C 3.581238 0.000000 23 C 1.512470 2.344824 0.000000 24 C 3.726992 1.545969 2.410418 0.000000 25 C 2.532697 2.433022 1.537174 1.548215 0.000000 26 C 4.323888 2.475317 3.810622 3.094388 3.590647 27 C 6.548903 4.312054 6.066774 5.250792 6.034116 28 C 5.523444 2.466892 4.615816 3.696255 4.755312 29 C 6.489700 3.730992 5.764303 4.870273 5.867964 30 H 6.955642 9.252364 7.511609 9.741040 8.863881 31 H 4.552939 7.409225 5.736813 8.073209 7.060403 32 H 8.696710 11.590544 9.416379 11.566272 10.356536 33 H 7.291462 10.476165 8.432248 10.835583 9.616487 34 H 4.479385 3.104730 3.117426 1.921129 2.313354 35 H 3.838512 4.242792 3.208244 2.920285 1.962232 36 H 5.803763 4.493319 5.638791 5.026542 5.383835 37 H 1.093403 4.370584 2.147531 4.167233 2.722917 38 H 1.093226 3.640740 2.148723 3.904289 2.846609 39 H 4.364185 1.094358 3.020969 2.144258 3.232352 40 H 2.147785 2.896963 1.098787 2.881018 2.160212 41 H 4.471687 2.204939 3.335720 1.096685 2.214630 42 H 2.613192 2.953535 2.180247 2.178975 1.090509 43 H 5.810884 2.578855 4.746048 3.845082 5.003563 44 H 7.427727 4.591536 6.670851 5.771412 6.842270 26 27 28 29 30 26 C 0.000000 27 C 2.518734 0.000000 28 C 2.418715 2.429738 0.000000 29 C 2.847048 1.455016 1.349329 0.000000 30 H 10.707865 12.288586 10.801514 11.780259 0.000000 31 H 7.864976 9.304911 8.592756 9.257946 4.503627 32 H 12.976305 15.001856 13.604505 14.679437 4.186087 33 H 11.252003 12.933692 12.028257 12.832867 3.672282 34 H 5.014811 7.107044 5.312309 6.571159 9.540867 35 H 5.237150 7.693135 6.521936 7.608799 9.610880 36 H 2.028848 2.072201 3.689462 3.306217 12.156869 37 H 5.093368 7.436349 6.461838 7.442679 6.993253 38 H 3.713572 5.875105 5.234897 6.025885 7.712315 39 H 3.338121 4.712582 2.462475 3.811523 9.311559 40 H 4.778267 6.931386 5.218985 6.457229 6.898746 41 H 2.873282 4.933465 3.745268 4.731918 10.781417 42 H 3.269065 5.786465 4.952495 5.887916 9.388954 43 H 3.359657 3.432081 1.084530 2.131190 10.541678 44 H 3.928614 2.187340 2.125506 1.081627 12.325051 31 32 33 34 35 31 H 0.000000 32 H 6.914248 0.000000 33 H 3.743231 4.110842 0.000000 34 H 8.708419 10.977394 10.949829 0.000000 35 H 8.202695 10.340210 10.191843 2.510617 0.000000 36 H 8.779013 14.415048 12.285833 6.933760 6.821424 37 H 4.808529 8.190019 7.068813 4.600154 3.441389 38 H 4.710501 9.507363 7.730416 5.033364 4.256871 39 H 7.902903 11.831398 10.895959 3.184870 4.878115 40 H 5.827646 8.788303 8.196917 2.925008 3.395565 41 H 8.874651 12.513516 11.709226 2.563841 3.193486 42 H 7.108777 10.751153 9.751752 3.245666 2.187435 43 H 8.770205 13.462643 12.092002 5.163876 6.736321 44 H 9.941762 15.405571 13.532911 7.363755 8.583580 36 37 38 39 40 36 H 0.000000 37 H 6.505311 0.000000 38 H 4.934080 1.791172 0.000000 39 H 5.283980 5.155299 4.568548 0.000000 40 H 6.672214 2.534907 3.052058 3.231238 0.000000 41 H 4.580475 4.853833 4.442190 2.820311 3.928149 42 H 4.788744 2.713746 2.546278 3.928388 3.037639 43 H 4.770735 6.752026 5.711276 2.101010 5.133631 44 H 4.219763 8.410600 7.003202 4.472538 7.280524 41 42 43 44 41 H 0.000000 42 H 2.395740 0.000000 43 H 4.075316 5.414059 0.000000 44 H 5.657453 6.928016 2.487765 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.890871 -0.612453 0.631790 2 15 0 -1.398351 -0.648393 -0.794608 3 15 0 -6.481013 0.167534 0.075054 4 8 0 -2.414830 -0.068397 0.421885 5 8 0 -4.868448 0.521395 -0.022157 6 8 0 0.003418 -0.252609 -0.165920 7 8 0 -4.099716 -0.477967 2.197419 8 8 0 -1.453759 -2.224016 -0.562591 9 8 0 -6.699116 -0.950590 -1.028489 10 8 0 -7.192143 1.420814 -0.598008 11 8 0 3.861843 3.327987 1.181367 12 8 0 2.146827 3.536630 -0.812796 13 8 0 2.693452 0.382322 0.729674 14 8 0 -4.158921 -1.936571 -0.013508 15 8 0 -1.744755 -0.092070 -2.113850 16 8 0 -6.817537 -0.123654 1.494612 17 8 0 4.569595 0.102183 -1.633247 18 8 0 7.670020 -2.961596 -0.261740 19 7 0 5.009729 -0.024461 0.628255 20 7 0 6.114480 -1.408554 -0.892946 21 6 0 0.964261 0.516609 -0.938619 22 6 0 3.966822 0.955167 0.963371 23 6 0 1.847425 1.287682 0.016910 24 6 0 4.022788 2.306817 0.215087 25 6 0 2.784582 2.263096 -0.713300 26 6 0 5.181133 -0.410710 -0.706067 27 6 0 6.884204 -2.093609 0.075867 28 6 0 5.703855 -0.659538 1.642342 29 6 0 6.609567 -1.636874 1.429765 30 1 0 -5.069298 -0.430128 2.390166 31 1 0 -2.388876 -2.538813 -0.551166 32 1 0 -7.539352 2.031524 0.074474 33 1 0 -6.000818 -1.640467 -0.949446 34 1 0 3.242641 3.968738 0.780882 35 1 0 2.474828 3.981057 -1.609414 36 1 0 6.251369 -1.694198 -1.856491 37 1 0 0.435504 1.209015 -1.599314 38 1 0 1.567631 -0.177263 -1.529914 39 1 0 4.097314 1.166145 2.029242 40 1 0 1.223234 1.853499 0.722296 41 1 0 4.960957 2.430539 -0.339214 42 1 0 3.064255 1.876222 -1.693770 43 1 0 5.468674 -0.303933 2.639558 44 1 0 7.140745 -2.103905 2.248086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3224108 0.0462510 0.0438078 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3632.8235076659 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17358017 A.U. after 11 cycles Convg = 0.5869D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000566811 RMS 0.000108333 Step number 38 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.37D+00 RLast= 6.16D-02 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00234 0.00272 0.00385 0.00435 0.00558 Eigenvalues --- 0.00887 0.01171 0.01250 0.01702 0.02299 Eigenvalues --- 0.02446 0.02518 0.02602 0.02616 0.02672 Eigenvalues --- 0.02795 0.02804 0.02823 0.03081 0.03371 Eigenvalues --- 0.03595 0.04241 0.04539 0.04971 0.05246 Eigenvalues --- 0.05315 0.05408 0.05483 0.05515 0.05699 Eigenvalues --- 0.05768 0.05916 0.06018 0.06601 0.06717 Eigenvalues --- 0.07059 0.07700 0.08372 0.08843 0.11286 Eigenvalues --- 0.11687 0.13348 0.13857 0.14281 0.14624 Eigenvalues --- 0.15106 0.15243 0.15559 0.15640 0.15827 Eigenvalues --- 0.15926 0.15998 0.16006 0.16021 0.16095 Eigenvalues --- 0.16189 0.16548 0.17011 0.17329 0.17521 Eigenvalues --- 0.18071 0.18363 0.19131 0.20622 0.21077 Eigenvalues --- 0.21661 0.21803 0.22207 0.22400 0.22536 Eigenvalues --- 0.22868 0.23524 0.23660 0.24447 0.24702 Eigenvalues --- 0.25035 0.25381 0.26607 0.27041 0.28103 Eigenvalues --- 0.28654 0.32059 0.33684 0.33835 0.34015 Eigenvalues --- 0.34312 0.34353 0.34896 0.36099 0.37566 Eigenvalues --- 0.38177 0.40231 0.41632 0.42749 0.46269 Eigenvalues --- 0.48489 0.48563 0.49097 0.51032 0.51294 Eigenvalues --- 0.51541 0.53357 0.55349 0.56418 0.58420 Eigenvalues --- 0.61077 0.61410 0.62529 0.66118 0.73417 Eigenvalues --- 0.77012 0.77345 0.78060 0.87015 0.91040 Eigenvalues --- 0.92318 0.93892 0.94655 0.95570 0.97376 Eigenvalues --- 0.98424 0.99648 0.99939 1.00068 1.00813 Eigenvalues --- 1.045901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.371 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.64518 -0.35208 -0.35480 0.02780 -0.08195 DIIS coeff's: 0.16599 -0.07171 -0.02654 -0.00102 0.04642 DIIS coeff's: 0.02573 -0.03454 -0.00333 0.01469 -0.01459 DIIS coeff's: 0.01476 Cosine: 0.679 > 0.500 Length: 1.091 GDIIS step was calculated using 16 of the last 38 vectors. Iteration 1 RMS(Cart)= 0.00978223 RMS(Int)= 0.00002168 Iteration 2 RMS(Cart)= 0.00009936 RMS(Int)= 0.00000948 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000948 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99910 -0.00028 -0.00062 -0.00027 -0.00089 2.99821 R2 3.08721 0.00008 -0.00083 0.00001 -0.00083 3.08638 R3 2.99562 0.00012 0.00032 0.00039 0.00071 2.99633 R4 2.82926 0.00005 0.00038 0.00004 0.00042 2.82968 R5 3.18993 0.00056 0.00148 0.00100 0.00248 3.19242 R6 2.99797 -0.00039 -0.00054 -0.00032 -0.00086 2.99711 R7 3.01143 -0.00009 -0.00042 -0.00017 -0.00058 3.01084 R8 2.78367 -0.00019 -0.00055 -0.00002 -0.00057 2.78310 R9 3.12522 0.00000 0.00040 0.00038 0.00078 3.12599 R10 2.99721 0.00020 -0.00034 0.00025 -0.00010 2.99712 R11 3.00545 -0.00012 0.00008 0.00010 0.00019 3.00564 R12 2.81130 -0.00009 -0.00051 0.00002 -0.00049 2.81081 R13 2.74627 -0.00010 -0.00024 0.00007 -0.00017 2.74611 R14 1.87028 -0.00016 -0.00109 0.00004 -0.00104 1.86924 R15 1.86468 -0.00052 -0.00145 -0.00028 -0.00173 1.86295 R16 1.86097 0.00018 0.00100 0.00031 0.00131 1.86228 R17 1.83776 -0.00010 -0.00037 0.00004 -0.00033 1.83743 R18 2.67407 0.00009 -0.00034 0.00020 -0.00014 2.67393 R19 1.84610 0.00003 0.00010 -0.00004 0.00005 1.84615 R20 2.69809 -0.00004 0.00073 -0.00041 0.00032 2.69841 R21 1.83187 -0.00004 -0.00019 0.00012 -0.00007 1.83179 R22 2.67530 0.00017 0.00045 0.00001 0.00047 2.67578 R23 2.70136 -0.00022 -0.00110 -0.00003 -0.00112 2.70025 R24 2.31189 -0.00006 0.00023 -0.00010 0.00012 2.31201 R25 2.30274 -0.00002 0.00002 -0.00003 -0.00001 2.30274 R26 2.77708 -0.00028 0.00009 -0.00035 -0.00026 2.77682 R27 2.64493 0.00012 -0.00034 0.00019 -0.00014 2.64479 R28 2.61405 0.00004 0.00016 0.00001 0.00017 2.61423 R29 2.60601 -0.00003 -0.00022 0.00006 -0.00017 2.60584 R30 2.67273 0.00001 -0.00006 0.00010 0.00003 2.67276 R31 1.91670 -0.00002 -0.00016 0.00009 -0.00007 1.91663 R32 2.85815 0.00008 0.00032 0.00021 0.00054 2.85869 R33 2.06623 0.00000 -0.00005 0.00004 -0.00001 2.06622 R34 2.06590 -0.00000 -0.00001 -0.00008 -0.00009 2.06581 R35 2.92146 -0.00004 -0.00014 0.00023 0.00009 2.92154 R36 2.06804 -0.00001 -0.00031 0.00007 -0.00024 2.06780 R37 2.90484 0.00011 0.00058 0.00015 0.00073 2.90557 R38 2.07641 0.00003 0.00019 -0.00001 0.00018 2.07659 R39 2.92570 -0.00005 -0.00018 -0.00006 -0.00026 2.92544 R40 2.07243 0.00006 0.00044 -0.00011 0.00033 2.07276 R41 2.06076 0.00003 -0.00022 0.00019 -0.00003 2.06073 R42 2.74958 -0.00000 -0.00034 0.00017 -0.00017 2.74941 R43 2.54986 -0.00001 0.00004 -0.00003 0.00002 2.54988 R44 2.04946 -0.00003 -0.00022 0.00009 -0.00012 2.04934 R45 2.04398 -0.00002 -0.00014 0.00008 -0.00006 2.04392 A1 1.83969 -0.00006 -0.00110 0.00044 -0.00067 1.83902 A2 1.79679 0.00001 0.00119 -0.00012 0.00107 1.79786 A3 1.99620 0.00011 0.00133 -0.00070 0.00063 1.99683 A4 1.83136 0.00016 -0.00055 0.00072 0.00018 1.83154 A5 1.91151 -0.00021 -0.00015 -0.00038 -0.00053 1.91097 A6 2.06818 0.00000 -0.00090 0.00021 -0.00068 2.06750 A7 1.73226 0.00002 0.00121 0.00029 0.00150 1.73376 A8 1.78632 0.00000 -0.00059 0.00009 -0.00050 1.78582 A9 1.95415 -0.00003 -0.00149 -0.00009 -0.00158 1.95257 A10 1.79229 0.00001 -0.00169 -0.00005 -0.00174 1.79055 A11 2.05835 -0.00004 0.00071 -0.00010 0.00061 2.05897 A12 2.08935 0.00004 0.00165 -0.00006 0.00159 2.09095 A13 1.81731 -0.00050 -0.00070 -0.00073 -0.00143 1.81588 A14 1.81574 0.00021 -0.00001 0.00014 0.00013 1.81587 A15 1.89498 0.00018 -0.00020 0.00028 0.00008 1.89506 A16 1.77174 0.00017 0.00031 0.00087 0.00119 1.77292 A17 2.08843 0.00008 0.00149 -0.00031 0.00119 2.08962 A18 2.04532 -0.00017 -0.00104 -0.00027 -0.00131 2.04402 A19 2.13835 0.00008 -0.00008 0.00075 0.00067 2.13902 A20 1.99483 -0.00057 0.00079 -0.00051 0.00029 1.99512 A21 2.10080 0.00009 0.00040 0.00065 0.00105 2.10185 A22 1.90235 0.00005 0.00023 0.00095 0.00119 1.90354 A23 1.92844 0.00014 0.00165 0.00027 0.00193 1.93037 A24 1.91825 -0.00013 -0.00101 0.00028 -0.00073 1.91752 A25 1.94106 -0.00006 0.00071 -0.00102 -0.00031 1.94075 A26 1.83950 0.00015 -0.00002 0.00106 0.00104 1.84054 A27 1.89132 0.00004 -0.00035 0.00044 0.00008 1.89141 A28 1.93731 0.00001 0.00053 0.00028 0.00090 1.93822 A29 2.08090 -0.00007 0.00029 -0.00011 0.00017 2.08107 A30 2.08860 0.00006 0.00024 0.00013 0.00037 2.08897 A31 2.10684 0.00001 -0.00005 0.00012 0.00007 2.10691 A32 2.24719 0.00000 -0.00006 0.00004 -0.00002 2.24717 A33 2.00850 0.00000 0.00015 -0.00004 0.00011 2.00860 A34 2.02737 -0.00001 -0.00006 0.00001 -0.00005 2.02731 A35 1.89653 0.00012 0.00000 0.00054 0.00055 1.89708 A36 1.91425 -0.00007 0.00023 -0.00003 0.00021 1.91445 A37 1.89287 -0.00006 -0.00017 -0.00067 -0.00084 1.89203 A38 1.91908 0.00002 -0.00033 0.00009 -0.00024 1.91884 A39 1.92091 -0.00002 0.00015 0.00016 0.00032 1.92123 A40 1.91985 0.00001 0.00011 -0.00010 0.00001 1.91986 A41 1.90810 0.00001 0.00051 0.00029 0.00079 1.90888 A42 1.88224 0.00001 0.00009 -0.00016 -0.00003 1.88222 A43 1.92414 -0.00001 -0.00093 -0.00013 -0.00108 1.92306 A44 2.03393 -0.00008 -0.00085 0.00019 -0.00067 2.03326 A45 1.84003 0.00007 0.00035 -0.00007 0.00029 1.84032 A46 1.87397 0.00000 0.00076 -0.00013 0.00062 1.87459 A47 1.91528 -0.00001 0.00077 0.00024 0.00100 1.91628 A48 1.85243 -0.00002 0.00133 -0.00035 0.00101 1.85344 A49 1.92011 0.00004 -0.00017 0.00005 -0.00013 1.91998 A50 1.95993 0.00005 -0.00046 0.00013 -0.00036 1.95957 A51 1.91388 -0.00002 -0.00077 0.00002 -0.00075 1.91313 A52 1.90131 -0.00003 -0.00063 -0.00010 -0.00072 1.90059 A53 1.87162 -0.00001 0.00071 0.00005 0.00076 1.87238 A54 1.91653 0.00009 0.00081 0.00022 0.00102 1.91755 A55 1.94016 -0.00002 -0.00050 0.00014 -0.00036 1.93980 A56 1.80966 -0.00006 0.00028 -0.00014 0.00015 1.80981 A57 1.95438 -0.00001 -0.00076 -0.00036 -0.00113 1.95325 A58 1.96521 0.00000 -0.00042 0.00008 -0.00034 1.96487 A59 1.90369 -0.00002 -0.00041 0.00017 -0.00026 1.90344 A60 1.95394 -0.00002 0.00007 -0.00010 -0.00004 1.95390 A61 1.94802 0.00001 -0.00043 0.00002 -0.00040 1.94762 A62 1.79328 0.00005 0.00040 0.00016 0.00058 1.79386 A63 1.93728 -0.00003 0.00024 -0.00021 0.00003 1.93732 A64 1.92203 0.00001 0.00019 -0.00003 0.00016 1.92218 A65 2.14790 -0.00002 -0.00015 -0.00001 -0.00016 2.14774 A66 2.14000 0.00004 0.00001 0.00011 0.00011 2.14012 A67 1.99518 -0.00002 0.00013 -0.00010 0.00003 1.99521 A68 2.10156 -0.00001 -0.00004 -0.00002 -0.00006 2.10150 A69 2.21820 -0.00001 -0.00004 0.00006 0.00002 2.21822 A70 1.96343 0.00003 0.00008 -0.00004 0.00004 1.96347 A71 2.15779 -0.00003 -0.00007 -0.00007 -0.00014 2.15765 A72 1.99844 0.00001 0.00008 -0.00006 0.00002 1.99846 A73 2.12693 0.00002 -0.00001 0.00014 0.00012 2.12706 A74 2.09515 0.00001 -0.00001 0.00006 0.00005 2.09520 A75 2.06662 -0.00000 0.00016 -0.00006 0.00010 2.06672 A76 2.12139 -0.00001 -0.00015 -0.00000 -0.00015 2.12124 D1 -1.77835 0.00015 -0.00447 -0.00121 -0.00569 -1.78404 D2 2.58972 -0.00000 -0.00397 -0.00210 -0.00606 2.58366 D3 0.32227 -0.00009 -0.00465 -0.00179 -0.00644 0.31583 D4 3.13898 -0.00009 -0.00011 0.00169 0.00159 3.14057 D5 -1.25399 -0.00005 0.00060 0.00199 0.00259 -1.25139 D6 0.98357 -0.00007 -0.00093 0.00248 0.00154 0.98511 D7 2.73779 -0.00020 -0.00743 -0.00262 -0.01005 2.72774 D8 0.81643 -0.00018 -0.00649 -0.00329 -0.00978 0.80665 D9 -1.32274 -0.00004 -0.00526 -0.00351 -0.00877 -1.33151 D10 -2.74753 -0.00001 0.00419 0.00074 0.00493 -2.74260 D11 -0.91007 0.00000 0.00261 0.00079 0.00340 -0.90667 D12 1.34921 0.00004 0.00333 0.00072 0.00405 1.35327 D13 -2.22493 0.00019 0.01002 0.00589 0.01590 -2.20903 D14 2.22570 0.00018 0.01068 0.00572 0.01641 2.24210 D15 -0.11276 0.00015 0.00938 0.00594 0.01533 -0.09743 D16 0.93381 -0.00007 0.00611 -0.00015 0.00595 0.93976 D17 2.72436 -0.00005 0.00676 0.00017 0.00693 2.73129 D18 -1.23837 -0.00006 0.00750 -0.00007 0.00742 -1.23094 D19 -1.30886 0.00003 0.00371 0.00049 0.00421 -1.30465 D20 3.12489 -0.00005 0.00361 -0.00026 0.00335 3.12825 D21 0.93432 -0.00008 0.00496 -0.00017 0.00478 0.93911 D22 0.82325 -0.00022 -0.00189 -0.00218 -0.00406 0.81919 D23 2.70551 -0.00009 -0.00200 -0.00195 -0.00395 2.70156 D24 -1.29589 -0.00010 -0.00198 -0.00175 -0.00375 -1.29964 D25 -1.75613 -0.00031 -0.00315 -0.00246 -0.00562 -1.76174 D26 2.64358 0.00011 -0.00251 -0.00201 -0.00451 2.63907 D27 0.33541 -0.00002 -0.00403 -0.00216 -0.00619 0.32923 D28 2.67953 -0.00010 -0.00454 -0.00667 -0.01121 2.66832 D29 0.58125 -0.00016 -0.00428 -0.00710 -0.01138 0.56987 D30 -1.51574 -0.00009 -0.00445 -0.00655 -0.01100 -1.52674 D31 -2.38605 0.00004 0.00324 0.00050 0.00373 -2.38232 D32 -0.43080 0.00002 0.00433 0.00046 0.00479 -0.42601 D33 1.75556 0.00007 0.00402 0.00082 0.00485 1.76041 D34 -2.63571 0.00001 0.00305 -0.00335 -0.00029 -2.63601 D35 1.67486 -0.00003 0.00277 -0.00358 -0.00083 1.67404 D36 -0.48874 -0.00003 0.00279 -0.00349 -0.00070 -0.48944 D37 -2.33546 0.00009 0.00656 -0.00023 0.00633 -2.32913 D38 -0.10828 0.00001 0.00591 0.00009 0.00600 -0.10228 D39 1.93267 0.00001 0.00637 -0.00024 0.00614 1.93881 D40 2.52077 0.00003 -0.00645 0.00021 -0.00623 2.51454 D41 0.39914 -0.00001 -0.00712 0.00012 -0.00696 0.39218 D42 -1.65522 0.00002 -0.00703 0.00041 -0.00661 -1.66183 D43 1.17109 -0.00001 -0.00042 -0.00054 -0.00095 1.17014 D44 -0.96788 0.00002 -0.00036 -0.00069 -0.00106 -0.96895 D45 -3.04386 0.00002 -0.00107 -0.00059 -0.00166 -3.04552 D46 -1.84595 -0.00003 -0.00475 -0.00183 -0.00657 -1.85252 D47 2.29826 0.00000 -0.00468 -0.00198 -0.00668 2.29158 D48 0.22228 -0.00000 -0.00539 -0.00188 -0.00727 0.21501 D49 0.09898 -0.00001 -0.00303 -0.00102 -0.00405 0.09493 D50 -3.05809 -0.00004 -0.00367 -0.00094 -0.00461 -3.06270 D51 3.11469 0.00001 0.00136 0.00028 0.00164 3.11633 D52 -0.04238 -0.00002 0.00073 0.00036 0.00109 -0.04129 D53 3.05850 0.00003 0.00337 0.00126 0.00463 3.06313 D54 -0.09048 0.00002 0.00345 0.00149 0.00494 -0.08554 D55 0.04335 0.00001 -0.00105 -0.00003 -0.00108 0.04226 D56 -3.10564 0.00001 -0.00097 0.00020 -0.00077 -3.10641 D57 -3.13354 -0.00002 -0.00085 -0.00044 -0.00129 -3.13483 D58 0.02345 0.00001 -0.00022 -0.00052 -0.00073 0.02271 D59 -0.01023 0.00001 0.00092 0.00047 0.00140 -0.00883 D60 -3.13642 0.00004 0.00156 0.00040 0.00195 -3.13447 D61 3.13783 0.00002 -0.00020 0.00091 0.00071 3.13854 D62 -0.00187 0.00001 -0.00003 0.00029 0.00026 -0.00162 D63 0.01468 -0.00002 -0.00199 -0.00001 -0.00200 0.01268 D64 -3.12502 -0.00003 -0.00183 -0.00063 -0.00246 -3.12748 D65 1.20724 0.00000 -0.00435 -0.00131 -0.00568 1.20157 D66 -3.02011 -0.00000 -0.00249 -0.00151 -0.00399 -3.02409 D67 -0.90371 -0.00003 -0.00414 -0.00153 -0.00567 -0.90938 D68 -2.98066 0.00001 -0.00426 -0.00096 -0.00523 -2.98589 D69 -0.92483 0.00000 -0.00239 -0.00116 -0.00354 -0.92837 D70 1.19157 -0.00002 -0.00404 -0.00118 -0.00522 1.18634 D71 -0.86309 0.00001 -0.00423 -0.00092 -0.00517 -0.86826 D72 1.19274 0.00001 -0.00237 -0.00112 -0.00348 1.18926 D73 -2.97405 -0.00002 -0.00402 -0.00114 -0.00516 -2.97921 D74 1.80572 0.00005 -0.00099 -0.00012 -0.00111 1.80461 D75 -0.22150 -0.00002 -0.00233 -0.00032 -0.00266 -0.22415 D76 -2.34473 0.00001 -0.00161 -0.00014 -0.00174 -2.34648 D77 -2.32507 0.00002 -0.00083 0.00026 -0.00057 -2.32564 D78 1.93090 -0.00005 -0.00217 0.00006 -0.00211 1.92878 D79 -0.19234 -0.00002 -0.00145 0.00024 -0.00120 -0.19354 D80 -0.26755 0.00005 -0.00035 0.00019 -0.00016 -0.26772 D81 -2.29477 -0.00002 -0.00170 -0.00001 -0.00171 -2.29648 D82 1.86518 0.00002 -0.00097 0.00018 -0.00079 1.86438 D83 -2.58998 -0.00002 0.00509 -0.00037 0.00472 -2.58526 D84 -0.51422 -0.00003 0.00518 -0.00033 0.00487 -0.50936 D85 1.53984 -0.00001 0.00575 -0.00037 0.00538 1.54522 D86 1.60043 -0.00003 0.00358 -0.00052 0.00306 1.60349 D87 -2.60700 -0.00003 0.00367 -0.00048 0.00320 -2.60380 D88 -0.55294 -0.00001 0.00424 -0.00052 0.00372 -0.54922 D89 -0.52315 -0.00001 0.00531 -0.00056 0.00475 -0.51840 D90 1.55260 -0.00002 0.00540 -0.00052 0.00489 1.55750 D91 -2.67652 0.00001 0.00596 -0.00056 0.00541 -2.67111 D92 0.48100 0.00001 -0.00342 0.00060 -0.00282 0.47817 D93 -1.55927 0.00001 -0.00320 0.00036 -0.00284 -1.56211 D94 2.65909 0.00001 -0.00379 0.00053 -0.00326 2.65583 D95 2.47629 0.00001 -0.00212 0.00068 -0.00143 2.47486 D96 0.43602 0.00001 -0.00190 0.00044 -0.00145 0.43457 D97 -1.62880 0.00002 -0.00249 0.00061 -0.00187 -1.63067 D98 -1.69092 -0.00003 -0.00308 0.00020 -0.00288 -1.69380 D99 2.55200 -0.00003 -0.00287 -0.00004 -0.00290 2.54910 D100 0.48717 -0.00003 -0.00345 0.00013 -0.00332 0.48385 D101 -3.14090 -0.00002 -0.00004 -0.00057 -0.00061 -3.14151 D102 -0.00735 -0.00002 0.00049 -0.00096 -0.00047 -0.00783 D103 -0.00135 -0.00001 -0.00022 0.00010 -0.00012 -0.00147 D104 3.13220 -0.00001 0.00031 -0.00029 0.00002 3.13222 D105 -0.01936 0.00000 0.00076 -0.00021 0.00055 -0.01881 D106 3.13053 0.00000 0.00022 0.00019 0.00041 3.13094 D107 3.13015 0.00001 0.00068 -0.00046 0.00022 3.13036 D108 -0.00315 0.00000 0.00013 -0.00006 0.00007 -0.00307 Item Value Threshold Converged? Maximum Force 0.000567 0.002500 YES RMS Force 0.000108 0.001667 YES Maximum Displacement 0.035691 0.010000 NO RMS Displacement 0.009788 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.873309 0.000000 3 P 2.761971 5.225042 0.000000 4 O 1.586585 1.689354 4.087112 0.000000 5 O 1.633244 3.746063 1.654205 2.560904 0.000000 6 O 3.992116 1.586004 6.505754 2.497748 4.938120 7 O 1.585589 4.035338 3.253339 2.482739 2.552804 8 O 3.155555 1.593269 5.605922 2.557547 4.416030 9 O 3.275659 5.316862 1.586007 4.605129 2.554403 10 O 4.067765 6.159363 1.590516 5.106009 2.557902 11 O 8.702857 6.885375 10.856737 7.168712 9.235888 12 O 7.452328 5.484006 9.288021 5.930536 7.660203 13 O 6.650118 4.485075 9.190341 5.128790 7.590234 14 O 1.497400 3.145765 3.135383 2.592889 2.557671 15 O 3.525181 1.472754 5.231157 2.622371 3.814494 16 O 3.093171 5.911163 1.487418 4.532490 2.552779 17 O 8.771349 6.059343 11.167498 7.264765 9.566836 18 O 11.835655 9.375154 14.502700 10.515603 13.017637 19 N 8.911699 6.589641 11.497058 7.419473 9.905078 20 N 10.147290 7.546562 12.726948 8.726650 11.178674 21 C 5.222462 2.638481 7.520292 3.684731 5.901078 22 C 8.010098 5.867753 10.504656 6.477907 8.890253 23 C 6.065071 3.863498 8.392735 4.480884 6.748296 24 C 8.433907 6.255145 10.707377 6.854865 9.058996 25 C 7.380757 5.096148 9.520405 5.799410 7.866684 26 C 9.162219 6.576312 11.693394 7.675603 10.104621 27 C 10.892282 8.452799 13.557486 9.522898 12.039900 28 C 9.647489 7.510991 12.311565 8.231009 10.765100 29 C 10.584119 8.373317 13.286795 9.217703 11.770352 30 H 2.125350 4.865664 2.773859 3.323290 2.598137 31 H 2.717817 2.148426 4.951387 2.659185 3.978379 32 H 4.543084 6.762991 2.143243 5.551199 3.072625 33 H 2.822289 4.709438 2.132797 4.142016 2.606921 34 H 8.464273 6.733503 10.445323 6.947728 8.832892 35 H 8.150063 6.090631 9.862964 6.652998 8.255460 36 H 10.494146 7.787199 13.009091 9.099415 11.479389 37 H 5.189576 2.729260 7.186604 3.711167 5.568869 38 H 5.890337 3.096661 8.219819 4.437459 6.650098 39 H 8.293644 6.439960 10.792819 6.814280 9.210317 40 H 5.661285 3.923557 7.894346 4.110549 6.261810 41 H 9.399466 7.077944 11.658757 7.814324 10.005584 42 H 7.735951 5.204925 9.848682 6.177511 8.209434 43 H 9.578588 7.690645 12.229953 8.195319 10.705252 44 H 11.256683 9.187915 13.986898 9.946033 12.505842 6 7 8 9 10 6 O 0.000000 7 O 4.740402 0.000000 8 O 2.481052 4.199784 0.000000 9 O 6.794893 4.163444 5.417827 0.000000 10 O 7.404312 4.581994 6.800127 2.461299 0.000000 11 O 5.438932 8.865746 7.886293 11.597722 11.342813 12 O 4.404789 7.992915 6.801019 9.911247 9.560563 13 O 2.903469 6.987771 5.069368 9.641664 10.018232 14 O 4.492996 2.649358 2.775546 2.902106 4.561079 15 O 2.622108 4.929466 2.653296 5.150598 5.859722 16 O 7.024139 2.829734 6.120712 2.658447 2.626513 17 O 4.791460 9.475836 6.540827 11.324115 11.864336 18 O 8.126288 12.279115 9.171086 14.539155 15.500888 19 N 5.067294 9.241719 6.933237 11.856604 12.338613 20 N 6.251064 10.703397 7.624232 12.822980 13.601068 21 C 1.453178 6.032734 3.679250 7.803508 8.211142 22 C 4.292977 8.270545 6.470223 11.009825 11.266589 23 C 2.410260 6.560950 4.856557 8.888969 9.050537 24 C 4.780509 8.795726 7.154187 11.266974 11.265600 25 C 3.790743 7.945362 6.178825 10.012130 10.000101 26 C 5.195865 9.710470 6.880595 11.891851 12.497628 27 C 7.121316 11.300980 8.373802 13.681970 14.523568 28 C 5.993576 9.815954 7.660262 12.692002 13.250600 29 C 6.934738 10.798819 8.338685 13.557327 14.282022 30 H 5.682276 0.989160 5.000355 3.817641 4.104622 31 H 3.330509 3.840079 0.985830 4.619209 6.229058 32 H 7.891800 4.762216 7.457037 3.288520 0.972324 33 H 6.209184 3.846163 4.597864 0.985476 3.304296 34 H 5.409381 8.678918 7.889922 11.226289 10.810772 35 H 5.113519 8.790645 7.423290 10.423727 10.034081 36 H 6.618847 11.174792 7.836142 13.000014 13.850928 37 H 2.092357 6.141057 4.055949 7.473811 7.690022 38 H 2.076035 6.790232 3.788903 8.326519 8.956461 39 H 4.858710 8.347537 7.005024 11.411370 11.583579 40 H 2.593487 5.974999 5.041323 8.568662 8.511231 41 H 5.637734 9.832005 7.932598 12.153583 12.184469 42 H 4.028314 8.473001 6.212584 10.183998 10.314569 43 H 6.146933 9.576536 7.875260 12.726509 13.179841 44 H 7.760652 11.361815 9.058433 14.278793 15.036592 11 12 13 14 15 11 O 0.000000 12 O 2.638739 0.000000 13 O 3.201087 3.552651 0.000000 14 O 9.663308 8.379579 7.268979 0.000000 15 O 7.351090 5.479555 5.292216 3.693870 0.000000 16 O 11.206486 9.931135 9.541458 3.560155 6.232307 17 O 4.340753 4.280400 3.028002 9.099241 6.321643 18 O 7.489422 8.542948 6.082096 11.888964 10.013267 19 N 3.586670 4.789784 2.354658 9.386178 7.286025 20 N 5.638774 6.337965 4.191063 10.327181 8.054687 21 C 4.563247 3.247609 2.407125 5.755250 3.015639 22 C 2.385773 3.623391 1.415961 8.677172 6.571284 23 C 3.097949 2.415982 1.428910 6.811689 4.397988 24 C 1.414984 2.467420 2.395127 9.214849 6.666782 25 C 2.426437 1.427937 2.373049 8.140268 5.294335 26 C 4.391230 4.978041 2.980202 9.486042 7.066082 27 C 6.301953 7.408857 4.915699 11.054160 9.122437 28 C 4.414563 6.022542 3.317837 10.088343 8.362568 29 C 5.676865 7.188835 4.466438 10.879992 9.206850 30 H 9.741686 8.810144 7.962378 2.983254 5.610013 31 H 8.749426 7.587131 6.003167 1.949162 2.973011 32 H 11.513013 9.824613 10.376165 5.214501 6.556579 33 H 11.236188 9.642757 9.074536 2.078223 4.679312 34 H 0.976942 1.982272 3.627048 9.493275 7.055635 35 H 3.182783 0.969344 4.297845 9.024785 5.888928 36 H 6.335593 6.727381 4.866742 10.578034 8.150494 37 H 4.899086 2.997376 3.348032 5.785382 2.589791 38 H 4.990803 3.826753 2.589207 6.188216 3.367585 39 H 2.335713 4.183930 2.066750 9.050593 7.273108 40 H 3.064158 2.456228 2.079363 6.611694 4.539233 41 H 2.079636 3.061688 3.237501 10.112677 7.380033 42 H 3.318086 2.091448 2.874424 8.337301 5.213295 43 H 4.228679 6.139478 3.442137 10.126384 8.645487 44 H 6.429994 8.129445 5.322333 11.540440 10.105039 16 17 18 19 20 16 O 0.000000 17 O 11.794370 0.000000 18 O 14.873604 4.569535 0.000000 19 N 11.848008 2.307302 4.061416 0.000000 20 N 13.208790 2.284131 2.286907 2.334462 0.000000 21 C 8.174740 3.680173 7.580867 4.367103 5.490788 22 C 10.836616 2.798540 5.527829 1.469431 3.693973 23 C 8.888026 3.388794 7.213258 3.476023 5.125787 24 C 11.164696 2.929897 6.421945 2.564466 4.403524 25 C 10.121075 2.946702 7.164260 3.460194 4.956982 26 C 12.191100 1.223462 3.591408 1.399560 1.378951 27 C 13.917264 3.619443 1.218556 2.845978 1.414364 28 C 12.530102 3.549198 3.576388 1.383389 2.675351 29 C 13.514562 4.070392 2.395887 2.408688 2.385810 30 H 1.987415 10.437440 13.259018 10.225192 11.688203 31 H 5.452789 7.515262 10.085404 7.905032 8.589605 32 H 2.677209 12.364196 16.014427 12.719481 14.107950 33 H 2.992225 10.723666 13.760895 11.233058 12.117133 34 H 10.858003 4.749194 8.286680 4.369399 6.320673 35 H 10.600392 4.408539 8.771259 5.240819 6.540302 36 H 13.579709 2.471011 2.482236 3.240819 1.014235 37 H 7.989262 4.267685 8.453734 5.231691 6.286419 38 H 8.918592 2.998633 6.821780 4.059621 4.744099 39 H 10.988223 3.843042 5.920144 2.052524 4.385900 40 H 8.293296 4.444936 8.109281 4.229265 6.096544 41 H 12.173708 2.696145 6.027380 2.637329 4.042784 42 H 10.562137 2.324863 6.828375 3.575285 4.550708 43 H 12.337131 4.385198 4.508455 2.081886 3.757069 44 H 14.124897 5.151929 2.704629 3.389514 3.376783 21 22 23 24 25 21 C 0.000000 22 C 3.580514 0.000000 23 C 1.512754 2.345269 0.000000 24 C 3.726716 1.546014 2.411176 0.000000 25 C 2.532950 2.433094 1.537563 1.548077 0.000000 26 C 4.314542 2.475256 3.806120 3.094147 3.588015 27 C 6.545208 4.312151 6.066235 5.247750 6.031453 28 C 5.523365 2.467114 4.617445 3.693772 4.754154 29 C 6.489356 3.731221 5.765856 4.866985 5.866136 30 H 6.947780 9.234613 7.493541 9.719908 8.843938 31 H 4.556631 7.412139 5.737699 8.075818 7.063154 32 H 8.695959 11.580351 9.406494 11.552623 10.343820 33 H 7.289297 10.467726 8.422578 10.826373 9.608637 34 H 4.482148 3.104623 3.119306 1.921806 2.314277 35 H 3.840257 4.242646 3.208604 2.919938 1.962412 36 H 5.794833 4.493368 5.635057 5.024743 5.380502 37 H 1.093399 4.370737 2.147603 4.168211 2.724311 38 H 1.093178 3.639431 2.149165 3.902063 2.845326 39 H 4.365635 1.094234 3.023213 2.144674 3.233231 40 H 2.147559 2.900479 1.098884 2.884034 2.160089 41 H 4.469625 2.204305 3.335697 1.096857 2.214401 42 H 2.612244 2.954670 2.180603 2.178955 1.090494 43 H 5.813616 2.579086 4.749496 3.842614 5.003211 44 H 7.429408 4.591746 6.673671 5.767572 6.840606 26 27 28 29 30 26 C 0.000000 27 C 2.518659 0.000000 28 C 2.418777 2.429700 0.000000 29 C 2.847006 1.454924 1.349339 0.000000 30 H 10.692759 12.287030 10.795183 11.779687 0.000000 31 H 7.865051 9.315843 8.602379 9.271046 4.509631 32 H 12.965878 15.001876 13.602380 14.681101 4.186305 33 H 11.245593 12.938811 12.028169 12.837867 3.665818 34 H 5.015169 7.104629 5.310411 6.568411 9.512980 35 H 5.236073 7.689701 6.519746 7.605569 9.586453 36 H 2.028805 2.072153 3.689480 3.306130 12.149225 37 H 5.085890 7.433127 6.462115 7.442505 6.981192 38 H 3.702210 5.870247 5.233855 6.024560 7.712098 39 H 3.338144 4.712346 2.462278 3.811317 9.293470 40 H 4.776291 6.934137 5.224789 6.462876 6.873635 41 H 2.872619 4.926698 3.739380 4.724393 10.760979 42 H 3.266976 5.783852 4.951679 5.886204 9.372988 43 H 3.359644 3.432008 1.084464 2.131214 10.536018 44 H 3.928539 2.187292 2.125399 1.081593 12.329326 31 32 33 34 35 31 H 0.000000 32 H 6.920410 0.000000 33 H 3.741537 4.110737 0.000000 34 H 8.709328 10.958142 10.935738 0.000000 35 H 8.205002 10.322123 10.182774 2.510151 0.000000 36 H 8.783565 14.409326 12.286891 6.932595 6.818698 37 H 4.808998 8.185444 7.063946 4.604030 3.444784 38 H 4.721946 9.511849 7.737173 5.034002 4.256788 39 H 7.906036 11.821702 10.886308 3.185264 4.878310 40 H 5.823684 8.771625 8.178913 2.928385 3.393507 41 H 8.877152 12.500060 11.701373 2.566156 3.194398 42 H 7.113914 10.740763 9.748382 3.246240 2.187415 43 H 8.781259 13.461792 12.091761 5.161717 6.734363 44 H 9.958630 15.411139 13.541530 7.360209 8.579847 36 37 38 39 40 36 H 0.000000 37 H 6.497405 0.000000 38 H 4.923276 1.791136 0.000000 39 H 5.283883 5.157333 4.569014 0.000000 40 H 6.670402 2.532357 3.052377 3.237901 0.000000 41 H 4.576772 4.853692 4.437216 2.819816 3.930636 42 H 4.785436 2.713842 2.543798 3.929740 3.036767 43 H 4.770692 6.754778 5.713013 2.100752 5.141956 44 H 4.219690 8.412133 7.003963 4.472207 7.287907 41 42 43 44 41 H 0.000000 42 H 2.394826 0.000000 43 H 4.069448 5.413974 0.000000 44 H 5.648828 6.926373 2.487698 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.887575 -0.609369 0.631533 2 15 0 -1.395798 -0.666033 -0.798060 3 15 0 -6.477589 0.174893 0.079041 4 8 0 -2.411528 -0.070066 0.413150 5 8 0 -4.863761 0.522257 -0.027228 6 8 0 0.007881 -0.271883 -0.173769 7 8 0 -4.092479 -0.464683 2.197156 8 8 0 -1.457058 -2.238650 -0.549803 9 8 0 -6.700507 -0.955495 -1.010890 10 8 0 -7.186884 1.423002 -0.605695 11 8 0 3.852070 3.333815 1.169041 12 8 0 2.136236 3.528996 -0.826144 13 8 0 2.687101 0.384374 0.732455 14 8 0 -4.161706 -1.937066 -0.004297 15 8 0 -1.740978 -0.119929 -2.121550 16 8 0 -6.810999 -0.097347 1.502816 17 8 0 4.557982 0.092422 -1.630460 18 8 0 7.682001 -2.943678 -0.250877 19 7 0 5.004592 -0.019660 0.630429 20 7 0 6.113987 -1.404936 -0.886134 21 6 0 0.965374 0.502155 -0.945649 22 6 0 3.960413 0.959478 0.962406 23 6 0 1.841579 1.281546 0.009987 24 6 0 4.014382 2.307919 0.208118 25 6 0 2.777661 2.257515 -0.721679 26 6 0 5.174908 -0.412068 -0.702154 27 6 0 6.891184 -2.079284 0.084250 28 6 0 5.706356 -0.643925 1.646099 29 6 0 6.617733 -1.616589 1.436264 30 1 0 -5.060352 -0.404270 2.392113 31 1 0 -2.391637 -2.552238 -0.540628 32 1 0 -7.534188 2.039503 0.061178 33 1 0 -6.000713 -1.644268 -0.926975 34 1 0 3.229329 3.970491 0.767478 35 1 0 2.464488 3.972171 -1.623311 36 1 0 6.251464 -1.693753 -1.848609 37 1 0 0.433801 1.189609 -1.609245 38 1 0 1.574196 -0.189514 -1.533840 39 1 0 4.090740 1.174663 2.027328 40 1 0 1.211429 1.849154 0.708756 41 1 0 4.953145 2.429740 -0.345941 42 1 0 3.059708 1.868719 -1.700690 43 1 0 5.472018 -0.283954 2.641874 44 1 0 7.154448 -2.075292 2.255637 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3228183 0.0462855 0.0438505 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3633.4311919908 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17359311 A.U. after 10 cycles Convg = 0.7051D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000372176 RMS 0.000078286 Step number 39 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 5.49D-02 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00200 0.00284 0.00389 0.00445 0.00548 Eigenvalues --- 0.00796 0.01152 0.01216 0.01497 0.02068 Eigenvalues --- 0.02436 0.02504 0.02602 0.02603 0.02669 Eigenvalues --- 0.02791 0.02808 0.02831 0.03122 0.03378 Eigenvalues --- 0.03588 0.04229 0.04506 0.04914 0.05070 Eigenvalues --- 0.05333 0.05447 0.05490 0.05525 0.05669 Eigenvalues --- 0.05766 0.05853 0.06003 0.06592 0.06699 Eigenvalues --- 0.06932 0.07677 0.08471 0.08854 0.11243 Eigenvalues --- 0.11677 0.13367 0.13869 0.14304 0.14648 Eigenvalues --- 0.15237 0.15364 0.15579 0.15704 0.15835 Eigenvalues --- 0.15951 0.15986 0.16007 0.16010 0.16083 Eigenvalues --- 0.16157 0.16550 0.17019 0.17302 0.17638 Eigenvalues --- 0.18137 0.18715 0.19238 0.20660 0.20924 Eigenvalues --- 0.21645 0.21771 0.22153 0.22400 0.22452 Eigenvalues --- 0.23049 0.23460 0.23639 0.24461 0.24718 Eigenvalues --- 0.25035 0.25398 0.26703 0.26947 0.28149 Eigenvalues --- 0.28654 0.32064 0.33705 0.33829 0.34008 Eigenvalues --- 0.34312 0.34354 0.34898 0.36077 0.37600 Eigenvalues --- 0.38102 0.40614 0.41752 0.42857 0.46276 Eigenvalues --- 0.48490 0.48536 0.49099 0.51072 0.51290 Eigenvalues --- 0.51540 0.53138 0.55340 0.56428 0.58921 Eigenvalues --- 0.61083 0.61467 0.62487 0.66058 0.74585 Eigenvalues --- 0.76994 0.77757 0.78204 0.87298 0.91069 Eigenvalues --- 0.91991 0.94129 0.94647 0.95640 0.97369 Eigenvalues --- 0.98326 0.99461 0.99976 1.00500 1.01041 Eigenvalues --- 1.055861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.452 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.26117 0.26850 -0.60199 -0.05124 0.24973 DIIS coeff's: -0.12110 0.03050 -0.06064 0.01939 0.00568 Cosine: 0.836 > 0.500 Length: 1.224 GDIIS step was calculated using 10 of the last 39 vectors. Iteration 1 RMS(Cart)= 0.01564196 RMS(Int)= 0.00004174 Iteration 2 RMS(Cart)= 0.00016360 RMS(Int)= 0.00000753 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000753 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99821 -0.00011 -0.00087 -0.00029 -0.00116 2.99705 R2 3.08638 0.00034 -0.00077 0.00017 -0.00060 3.08578 R3 2.99633 -0.00010 0.00028 -0.00000 0.00028 2.99661 R4 2.82968 -0.00007 0.00074 0.00008 0.00081 2.83049 R5 3.19242 0.00016 0.00176 0.00093 0.00269 3.19511 R6 2.99711 -0.00025 -0.00070 -0.00033 -0.00103 2.99608 R7 3.01084 -0.00006 -0.00043 -0.00024 -0.00067 3.01017 R8 2.78310 0.00013 -0.00044 0.00012 -0.00032 2.78278 R9 3.12599 -0.00009 0.00143 0.00019 0.00162 3.12761 R10 2.99712 0.00019 -0.00018 0.00002 -0.00016 2.99696 R11 3.00564 -0.00018 -0.00009 -0.00005 -0.00015 3.00549 R12 2.81081 0.00019 -0.00037 0.00014 -0.00023 2.81058 R13 2.74611 -0.00003 -0.00012 0.00002 -0.00010 2.74601 R14 1.86924 0.00029 -0.00073 0.00027 -0.00046 1.86878 R15 1.86295 0.00012 -0.00124 0.00030 -0.00094 1.86201 R16 1.86228 -0.00018 0.00128 -0.00001 0.00128 1.86356 R17 1.83743 0.00006 -0.00026 0.00013 -0.00014 1.83729 R18 2.67393 -0.00006 -0.00024 -0.00002 -0.00026 2.67367 R19 1.84615 -0.00001 -0.00011 0.00012 0.00001 1.84617 R20 2.69841 -0.00011 0.00023 -0.00020 0.00003 2.69844 R21 1.83179 0.00000 -0.00015 0.00003 -0.00011 1.83168 R22 2.67578 -0.00001 0.00059 -0.00030 0.00029 2.67607 R23 2.70025 0.00002 -0.00086 0.00012 -0.00074 2.69951 R24 2.31201 -0.00010 0.00004 -0.00004 -0.00000 2.31201 R25 2.30274 -0.00001 -0.00000 -0.00003 -0.00003 2.30271 R26 2.77682 -0.00013 -0.00047 0.00004 -0.00044 2.77639 R27 2.64479 0.00015 0.00007 0.00008 0.00015 2.64493 R28 2.61423 -0.00003 0.00017 -0.00008 0.00010 2.61432 R29 2.60584 0.00000 -0.00010 -0.00001 -0.00012 2.60572 R30 2.67276 0.00001 0.00001 0.00004 0.00005 2.67281 R31 1.91663 0.00002 -0.00008 0.00005 -0.00003 1.91659 R32 2.85869 -0.00005 -0.00004 0.00018 0.00014 2.85884 R33 2.06622 -0.00000 -0.00005 0.00004 -0.00001 2.06622 R34 2.06581 0.00001 -0.00002 -0.00007 -0.00009 2.06572 R35 2.92154 -0.00001 0.00018 -0.00008 0.00009 2.92163 R36 2.06780 0.00003 -0.00020 0.00008 -0.00012 2.06768 R37 2.90557 -0.00004 0.00064 -0.00005 0.00060 2.90617 R38 2.07659 -0.00000 0.00024 -0.00012 0.00013 2.07672 R39 2.92544 -0.00000 -0.00060 0.00036 -0.00025 2.92519 R40 2.07276 -0.00002 0.00013 0.00006 0.00020 2.07296 R41 2.06073 -0.00000 0.00009 -0.00012 -0.00003 2.06070 R42 2.74941 0.00004 -0.00013 0.00008 -0.00005 2.74936 R43 2.54988 -0.00000 0.00001 -0.00000 0.00001 2.54989 R44 2.04934 0.00002 -0.00012 0.00005 -0.00007 2.04927 R45 2.04392 0.00001 -0.00008 0.00003 -0.00004 2.04387 A1 1.83902 0.00004 0.00059 0.00032 0.00091 1.83994 A2 1.79786 -0.00006 0.00061 0.00037 0.00098 1.79884 A3 1.99683 0.00002 0.00044 -0.00079 -0.00035 1.99648 A4 1.83154 0.00014 0.00016 0.00015 0.00030 1.83185 A5 1.91097 -0.00012 -0.00105 0.00032 -0.00073 1.91024 A6 2.06750 -0.00000 -0.00057 -0.00025 -0.00082 2.06668 A7 1.73376 0.00000 0.00106 0.00028 0.00135 1.73511 A8 1.78582 -0.00004 -0.00064 -0.00019 -0.00083 1.78499 A9 1.95257 0.00005 -0.00099 -0.00028 -0.00127 1.95130 A10 1.79055 0.00006 -0.00107 0.00015 -0.00092 1.78963 A11 2.05897 -0.00004 0.00034 -0.00004 0.00030 2.05927 A12 2.09095 -0.00003 0.00119 0.00010 0.00129 2.09224 A13 1.81588 -0.00028 -0.00097 -0.00002 -0.00099 1.81489 A14 1.81587 0.00016 0.00043 -0.00012 0.00032 1.81619 A15 1.89506 0.00014 -0.00057 -0.00007 -0.00064 1.89442 A16 1.77292 0.00004 0.00061 0.00048 0.00108 1.77400 A17 2.08962 -0.00003 0.00141 -0.00005 0.00136 2.09098 A18 2.04402 -0.00004 -0.00099 -0.00021 -0.00121 2.04281 A19 2.13902 -0.00016 0.00030 -0.00064 -0.00035 2.13867 A20 1.99512 -0.00037 -0.00211 0.00048 -0.00164 1.99348 A21 2.10185 0.00005 0.00087 0.00023 0.00111 2.10296 A22 1.90354 0.00001 0.00031 0.00012 0.00043 1.90396 A23 1.93037 -0.00013 0.00105 -0.00022 0.00083 1.93120 A24 1.91752 -0.00005 -0.00085 -0.00042 -0.00127 1.91625 A25 1.94075 -0.00009 -0.00014 -0.00037 -0.00051 1.94024 A26 1.84054 -0.00011 -0.00013 0.00008 -0.00005 1.84048 A27 1.89141 0.00001 0.00023 -0.00009 0.00014 1.89154 A28 1.93822 -0.00002 0.00003 0.00058 0.00068 1.93889 A29 2.08107 0.00003 0.00007 -0.00004 0.00003 2.08110 A30 2.08897 -0.00002 0.00018 0.00014 0.00032 2.08929 A31 2.10691 -0.00001 0.00002 -0.00001 0.00001 2.10692 A32 2.24717 0.00001 0.00003 -0.00003 0.00000 2.24718 A33 2.00860 -0.00000 0.00004 0.00004 0.00007 2.00868 A34 2.02731 -0.00000 -0.00004 -0.00000 -0.00005 2.02726 A35 1.89708 0.00006 -0.00001 0.00071 0.00071 1.89778 A36 1.91445 -0.00003 0.00059 -0.00047 0.00011 1.91457 A37 1.89203 -0.00002 -0.00049 -0.00053 -0.00102 1.89101 A38 1.91884 0.00001 -0.00023 0.00029 0.00006 1.91890 A39 1.92123 -0.00002 0.00017 -0.00003 0.00014 1.92136 A40 1.91986 0.00000 -0.00003 0.00002 -0.00000 1.91985 A41 1.90888 -0.00004 0.00025 0.00011 0.00034 1.90923 A42 1.88222 0.00000 -0.00007 0.00002 -0.00002 1.88219 A43 1.92306 0.00002 -0.00076 0.00012 -0.00065 1.92242 A44 2.03326 0.00004 -0.00044 -0.00017 -0.00063 2.03263 A45 1.84032 0.00000 0.00044 0.00005 0.00050 1.84082 A46 1.87459 -0.00003 0.00054 -0.00012 0.00042 1.87501 A47 1.91628 -0.00005 0.00046 -0.00023 0.00022 1.91650 A48 1.85344 0.00002 0.00054 0.00019 0.00075 1.85419 A49 1.91998 0.00001 0.00038 -0.00024 0.00013 1.92010 A50 1.95957 0.00001 -0.00013 -0.00018 -0.00033 1.95923 A51 1.91313 0.00003 -0.00052 0.00035 -0.00016 1.91297 A52 1.90059 -0.00002 -0.00069 0.00011 -0.00059 1.90000 A53 1.87238 -0.00003 0.00081 -0.00014 0.00067 1.87305 A54 1.91755 -0.00000 0.00060 -0.00004 0.00056 1.91811 A55 1.93980 0.00001 -0.00056 0.00008 -0.00047 1.93933 A56 1.80981 0.00001 0.00018 0.00010 0.00030 1.81011 A57 1.95325 0.00001 -0.00067 -0.00014 -0.00082 1.95243 A58 1.96487 0.00000 -0.00025 0.00013 -0.00013 1.96475 A59 1.90344 -0.00002 0.00003 -0.00027 -0.00025 1.90319 A60 1.95390 0.00002 0.00004 -0.00006 -0.00003 1.95387 A61 1.94762 0.00001 -0.00011 0.00013 0.00003 1.94765 A62 1.79386 -0.00001 0.00009 0.00040 0.00052 1.79438 A63 1.93732 0.00000 0.00007 -0.00026 -0.00020 1.93712 A64 1.92218 -0.00001 -0.00010 0.00007 -0.00004 1.92214 A65 2.14774 0.00004 -0.00017 0.00008 -0.00010 2.14764 A66 2.14012 -0.00002 0.00021 -0.00012 0.00009 2.14021 A67 1.99521 -0.00002 -0.00005 0.00005 0.00001 1.99522 A68 2.10150 0.00000 -0.00004 -0.00000 -0.00004 2.10146 A69 2.21822 -0.00000 -0.00001 0.00002 0.00001 2.21823 A70 1.96347 0.00000 0.00005 -0.00002 0.00003 1.96349 A71 2.15765 0.00001 -0.00008 0.00001 -0.00007 2.15758 A72 1.99846 -0.00001 0.00003 -0.00001 0.00002 1.99847 A73 2.12706 -0.00000 0.00005 -0.00000 0.00005 2.12711 A74 2.09520 0.00001 0.00002 0.00002 0.00004 2.09525 A75 2.06672 -0.00001 0.00008 -0.00007 0.00001 2.06673 A76 2.12124 0.00000 -0.00010 0.00004 -0.00006 2.12118 D1 -1.78404 0.00010 0.00166 0.00172 0.00339 -1.78065 D2 2.58366 -0.00004 0.00106 0.00131 0.00237 2.58603 D3 0.31583 -0.00000 0.00101 0.00188 0.00289 0.31872 D4 3.14057 -0.00013 -0.00549 0.00026 -0.00523 3.13534 D5 -1.25139 -0.00013 -0.00454 0.00085 -0.00369 -1.25508 D6 0.98511 -0.00011 -0.00578 0.00084 -0.00495 0.98017 D7 2.72774 -0.00004 -0.00338 -0.00311 -0.00649 2.72125 D8 0.80665 -0.00011 -0.00431 -0.00365 -0.00795 0.79870 D9 -1.33151 -0.00007 -0.00267 -0.00402 -0.00669 -1.33820 D10 -2.74260 -0.00003 0.00111 -0.00074 0.00037 -2.74223 D11 -0.90667 0.00002 0.00012 -0.00054 -0.00042 -0.90709 D12 1.35327 -0.00001 0.00054 -0.00072 -0.00018 1.35308 D13 -2.20903 0.00013 0.01125 0.00560 0.01685 -2.19218 D14 2.24210 0.00015 0.01187 0.00569 0.01756 2.25966 D15 -0.09743 0.00017 0.01095 0.00543 0.01639 -0.08104 D16 0.93976 -0.00013 -0.00063 -0.00370 -0.00433 0.93543 D17 2.73129 -0.00012 0.00002 -0.00341 -0.00339 2.72791 D18 -1.23094 -0.00014 0.00044 -0.00323 -0.00279 -1.23373 D19 -1.30465 -0.00005 0.00922 0.00086 0.01007 -1.29458 D20 3.12825 -0.00005 0.00874 0.00039 0.00913 3.13738 D21 0.93911 -0.00018 0.00997 0.00075 0.01072 0.94983 D22 0.81919 -0.00020 -0.01290 -0.00282 -0.01572 0.80347 D23 2.70156 -0.00010 -0.01253 -0.00279 -0.01532 2.68623 D24 -1.29964 -0.00013 -0.01226 -0.00268 -0.01494 -1.31458 D25 -1.76174 -0.00024 -0.00003 -0.00175 -0.00178 -1.76352 D26 2.63907 0.00000 0.00069 -0.00185 -0.00117 2.63790 D27 0.32923 0.00003 -0.00101 -0.00204 -0.00305 0.32617 D28 2.66832 -0.00011 -0.00831 -0.00761 -0.01591 2.65241 D29 0.56987 -0.00015 -0.00837 -0.00812 -0.01649 0.55338 D30 -1.52674 -0.00012 -0.00839 -0.00754 -0.01593 -1.54267 D31 -2.38232 0.00004 0.00208 0.00193 0.00400 -2.37832 D32 -0.42601 0.00004 0.00300 0.00196 0.00496 -0.42104 D33 1.76041 0.00005 0.00272 0.00215 0.00487 1.76528 D34 -2.63601 -0.00002 0.00189 -0.00058 0.00131 -2.63469 D35 1.67404 -0.00001 0.00174 -0.00088 0.00085 1.67489 D36 -0.48944 -0.00002 0.00192 -0.00102 0.00091 -0.48854 D37 -2.32913 -0.00005 0.00228 0.00192 0.00420 -2.32493 D38 -0.10228 -0.00002 0.00185 0.00179 0.00363 -0.09866 D39 1.93881 -0.00004 0.00204 0.00173 0.00376 1.94257 D40 2.51454 0.00001 -0.00192 -0.00284 -0.00475 2.50979 D41 0.39218 0.00002 -0.00234 -0.00260 -0.00493 0.38725 D42 -1.66183 0.00003 -0.00202 -0.00271 -0.00473 -1.66655 D43 1.17014 -0.00000 -0.00011 -0.00054 -0.00064 1.16950 D44 -0.96895 -0.00001 0.00010 -0.00052 -0.00043 -0.96938 D45 -3.04552 0.00000 -0.00064 -0.00031 -0.00095 -3.04647 D46 -1.85252 0.00001 -0.00277 -0.00136 -0.00411 -1.85663 D47 2.29158 0.00000 -0.00255 -0.00134 -0.00390 2.28768 D48 0.21501 0.00002 -0.00330 -0.00113 -0.00442 0.21058 D49 0.09493 0.00000 -0.00223 -0.00060 -0.00283 0.09210 D50 -3.06270 0.00002 -0.00263 -0.00012 -0.00274 -3.06544 D51 3.11633 -0.00002 0.00046 0.00024 0.00070 3.11703 D52 -0.04129 -0.00000 0.00007 0.00072 0.00079 -0.04050 D53 3.06313 -0.00000 0.00243 0.00064 0.00307 3.06620 D54 -0.08554 -0.00000 0.00246 0.00088 0.00334 -0.08220 D55 0.04226 0.00001 -0.00027 -0.00019 -0.00046 0.04180 D56 -3.10641 0.00001 -0.00024 0.00005 -0.00019 -3.10660 D57 -3.13483 -0.00000 -0.00055 -0.00066 -0.00121 -3.13604 D58 0.02271 -0.00002 -0.00016 -0.00114 -0.00130 0.02142 D59 -0.00883 0.00001 0.00113 0.00025 0.00138 -0.00745 D60 -3.13447 -0.00000 0.00153 -0.00024 0.00129 -3.13317 D61 3.13854 0.00001 0.00015 0.00093 0.00108 3.13962 D62 -0.00162 0.00003 0.00038 0.00089 0.00127 -0.00035 D63 0.01268 -0.00000 -0.00155 0.00002 -0.00153 0.01115 D64 -3.12748 0.00001 -0.00132 -0.00003 -0.00135 -3.12883 D65 1.20157 0.00001 -0.00194 0.00168 -0.00027 1.20129 D66 -3.02409 0.00000 -0.00105 0.00165 0.00061 -3.02349 D67 -0.90938 0.00000 -0.00237 0.00190 -0.00047 -0.90985 D68 -2.98589 0.00001 -0.00137 0.00172 0.00034 -2.98555 D69 -0.92837 0.00001 -0.00048 0.00168 0.00122 -0.92715 D70 1.18634 0.00001 -0.00180 0.00194 0.00014 1.18648 D71 -0.86826 0.00002 -0.00144 0.00192 0.00046 -0.86780 D72 1.18926 0.00001 -0.00055 0.00188 0.00134 1.19061 D73 -2.97921 0.00001 -0.00187 0.00214 0.00027 -2.97894 D74 1.80461 0.00000 0.00041 -0.00029 0.00013 1.80474 D75 -0.22415 0.00002 -0.00070 -0.00023 -0.00093 -0.22508 D76 -2.34648 0.00001 -0.00015 -0.00037 -0.00053 -2.34700 D77 -2.32564 -0.00001 0.00037 -0.00025 0.00012 -2.32552 D78 1.92878 0.00000 -0.00074 -0.00020 -0.00094 1.92784 D79 -0.19354 -0.00001 -0.00020 -0.00034 -0.00054 -0.19408 D80 -0.26772 -0.00000 0.00105 -0.00038 0.00067 -0.26704 D81 -2.29648 0.00001 -0.00005 -0.00032 -0.00038 -2.29686 D82 1.86438 -0.00000 0.00049 -0.00047 0.00002 1.86440 D83 -2.58526 -0.00001 0.00158 0.00235 0.00394 -2.58132 D84 -0.50936 -0.00001 0.00169 0.00237 0.00406 -0.50530 D85 1.54522 -0.00002 0.00165 0.00255 0.00420 1.54942 D86 1.60349 0.00003 0.00075 0.00262 0.00337 1.60686 D87 -2.60380 0.00004 0.00085 0.00264 0.00350 -2.60030 D88 -0.54922 0.00002 0.00081 0.00282 0.00364 -0.54558 D89 -0.51840 0.00000 0.00197 0.00223 0.00420 -0.51421 D90 1.55750 0.00001 0.00207 0.00224 0.00432 1.56182 D91 -2.67111 -0.00000 0.00203 0.00243 0.00447 -2.66665 D92 0.47817 0.00000 -0.00192 -0.00119 -0.00311 0.47507 D93 -1.56211 0.00002 -0.00203 -0.00107 -0.00309 -1.56520 D94 2.65583 0.00003 -0.00211 -0.00101 -0.00312 2.65271 D95 2.47486 -0.00003 -0.00065 -0.00131 -0.00195 2.47291 D96 0.43457 -0.00001 -0.00075 -0.00120 -0.00194 0.43264 D97 -1.63067 -0.00000 -0.00083 -0.00114 -0.00197 -1.63264 D98 -1.69380 -0.00001 -0.00147 -0.00135 -0.00282 -1.69662 D99 2.54910 0.00001 -0.00157 -0.00124 -0.00280 2.54630 D100 0.48385 0.00001 -0.00165 -0.00118 -0.00284 0.48102 D101 -3.14151 -0.00000 -0.00028 -0.00027 -0.00055 3.14112 D102 -0.00783 -0.00001 -0.00010 -0.00055 -0.00065 -0.00847 D103 -0.00147 -0.00002 -0.00053 -0.00021 -0.00075 -0.00222 D104 3.13222 -0.00002 -0.00035 -0.00050 -0.00084 3.13137 D105 -0.01881 0.00000 0.00052 -0.00008 0.00044 -0.01837 D106 3.13094 0.00001 0.00033 0.00022 0.00054 3.13148 D107 3.13036 -0.00000 0.00048 -0.00033 0.00015 3.13052 D108 -0.00307 0.00000 0.00029 -0.00004 0.00025 -0.00282 Item Value Threshold Converged? Maximum Force 0.000372 0.002500 YES RMS Force 0.000078 0.001667 YES Maximum Displacement 0.064722 0.010000 NO RMS Displacement 0.015589 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.873764 0.000000 3 P 2.760966 5.222054 0.000000 4 O 1.585970 1.690779 4.086978 0.000000 5 O 1.632927 3.745232 1.655062 2.561055 0.000000 6 O 3.993125 1.585460 6.505810 2.499879 4.939348 7 O 1.585736 4.037760 3.254818 2.483343 2.552964 8 O 3.155063 1.592913 5.599629 2.557555 4.413578 9 O 3.266536 5.304341 1.585924 4.596460 2.554037 10 O 4.067438 6.154897 1.590438 5.107578 2.558841 11 O 8.684299 6.884005 10.834301 7.153392 9.212754 12 O 7.425507 5.477518 9.255671 5.907565 7.627463 13 O 6.643385 4.485986 9.181566 5.121264 7.580411 14 O 1.497831 3.145748 3.130177 2.592430 2.557088 15 O 3.524157 1.472585 5.225086 2.622328 3.810905 16 O 3.096871 5.914001 1.487295 4.535804 2.552812 17 O 8.761985 6.053672 11.152045 7.252371 9.550209 18 O 11.850678 9.383747 14.512839 10.522759 13.024238 19 N 8.908697 6.590644 11.490214 7.413876 9.896488 20 N 10.151249 7.548962 12.725283 8.725162 11.174784 21 C 5.217637 2.638789 7.512940 3.679485 5.893634 22 C 8.001774 5.868172 10.493405 6.469091 8.877678 23 C 6.051028 3.860227 8.376695 4.467308 6.731395 24 C 8.418395 6.253057 10.687413 6.840429 9.038047 25 C 7.363257 5.092855 9.498085 5.783097 7.843555 26 C 9.159371 6.575566 11.685243 7.669044 10.094802 27 C 10.903078 8.459784 13.563512 9.527229 12.042933 28 C 9.652158 7.516965 12.313080 8.232154 10.764248 29 C 10.594749 8.381567 13.293867 9.222907 11.774406 30 H 2.125608 4.867142 2.774731 3.322461 2.595533 31 H 2.715448 2.148315 4.943201 2.657185 3.974742 32 H 4.545703 6.762636 2.142780 5.556635 3.074019 33 H 2.804875 4.685225 2.132330 4.121651 2.598632 34 H 8.438167 6.727947 10.414886 6.926177 8.802114 35 H 8.122388 6.083697 9.827484 6.629409 8.220051 36 H 10.498848 7.789260 13.007327 9.098027 11.475444 37 H 5.179432 2.725734 7.173451 3.701789 5.555747 38 H 5.894467 3.103552 8.219950 4.439356 6.650091 39 H 8.285045 6.440956 10.782423 6.806098 9.198584 40 H 5.637932 3.915017 7.870776 4.089395 6.237253 41 H 9.384700 7.075579 11.638365 7.800090 9.984228 42 H 7.722436 5.203128 9.828613 6.164021 8.188676 43 H 9.582843 7.697449 12.232182 8.197066 10.705151 44 H 11.271189 9.198339 13.998615 9.954472 12.513995 6 7 8 9 10 6 O 0.000000 7 O 4.744440 0.000000 8 O 2.479434 4.201839 0.000000 9 O 6.783774 4.156022 5.398580 0.000000 10 O 7.405374 4.587405 6.791295 2.462258 0.000000 11 O 5.443715 8.842916 7.892016 11.574121 11.322237 12 O 4.406076 7.961476 6.801446 9.881516 9.528004 13 O 2.904069 6.980305 5.078841 9.626580 10.009879 14 O 4.492136 2.649208 2.773618 2.885478 4.553801 15 O 2.621728 4.929438 2.653828 5.139513 5.849406 16 O 7.029525 2.834971 6.123220 2.659318 2.625375 17 O 4.780543 9.466786 6.550548 11.305455 11.843366 18 O 8.124806 12.297587 9.198460 14.542594 15.503499 19 N 5.064692 9.239138 6.947078 11.843811 12.329489 20 N 6.245413 10.709237 7.643948 12.815915 13.592926 21 C 1.453125 6.028404 3.685428 7.790444 8.202767 22 C 4.293637 8.261040 6.480416 10.993456 11.255351 23 C 2.410891 6.545748 4.860060 8.868625 9.035376 24 C 4.781358 8.777447 7.161851 11.245267 11.245094 25 C 3.791245 7.925197 6.184874 9.989280 9.976458 26 C 5.189215 9.708463 6.895264 11.878877 12.484622 27 C 7.119669 11.314523 8.398239 13.681276 14.523456 28 C 5.995190 9.822079 7.679154 12.685972 13.250116 29 C 6.936195 10.812076 8.362106 13.556532 14.285265 30 H 5.685146 0.988916 5.003358 3.813394 4.108079 31 H 3.328346 3.838703 0.985334 4.598713 6.218066 32 H 7.898204 4.771598 7.452910 3.288806 0.972252 33 H 6.185111 3.833237 4.569400 0.986152 3.302269 34 H 5.411777 8.647373 7.890440 11.196606 10.782615 35 H 5.113750 8.758283 7.424711 10.392679 9.996140 36 H 6.611866 11.181465 7.856795 12.993766 13.841021 37 H 2.092387 6.131411 4.057241 7.457144 7.675540 38 H 2.075213 6.794394 3.805267 8.321379 8.952923 39 H 4.861489 8.337413 7.013775 11.394895 11.575136 40 H 2.594397 5.949858 5.036532 8.540794 8.491550 41 H 5.636842 9.814714 7.941664 12.132202 12.161918 42 H 4.027524 8.457562 6.222775 10.164065 10.290350 43 H 6.151194 9.581965 7.892686 12.720413 13.182041 44 H 7.764014 11.379687 9.083726 14.281688 15.044844 11 12 13 14 15 11 O 0.000000 12 O 2.638284 0.000000 13 O 3.201717 3.551795 0.000000 14 O 9.652121 8.361563 7.267708 0.000000 15 O 7.349580 5.474112 5.292780 3.694318 0.000000 16 O 11.182002 9.895803 9.536022 3.563103 6.230841 17 O 4.341164 4.279519 3.026243 9.098801 6.313670 18 O 7.486504 8.540922 6.085111 11.913695 10.017142 19 N 3.586482 4.788823 2.354879 9.390373 7.284888 20 N 5.637318 6.336421 4.192273 10.340309 8.053403 21 C 4.565842 3.249382 2.407061 5.754281 3.015981 22 C 2.386287 3.622902 1.416115 8.675380 6.570752 23 C 3.100915 2.416043 1.428520 6.803225 4.395159 24 C 1.414847 2.467295 2.395268 9.207356 6.664054 25 C 2.426692 1.427952 2.373674 8.131005 5.290840 26 C 4.390831 4.976928 2.980199 9.491691 7.062623 27 C 6.299553 7.407081 4.918350 11.073894 9.125229 28 C 4.413197 6.021414 3.320200 10.099669 8.365653 29 C 5.674626 7.187296 4.469453 10.898156 9.211311 30 H 9.713331 8.772266 7.953024 2.985860 5.608172 31 H 8.749927 7.582496 6.009467 1.946177 2.975188 32 H 11.493893 9.791641 10.371560 5.210097 6.548824 33 H 11.201652 9.602470 9.048620 2.055045 4.657563 34 H 0.976949 1.980951 3.625263 9.475020 7.050842 35 H 3.181750 0.969284 4.297868 9.006861 5.882313 36 H 6.333892 6.725752 4.868065 10.592784 8.148523 37 H 4.902141 2.999855 3.347873 5.779212 2.586308 38 H 4.991587 3.829600 2.589223 6.197859 3.373858 39 H 2.336869 4.183449 2.066380 9.047442 7.273438 40 H 3.070322 2.454472 2.079167 6.593184 4.532021 41 H 2.079266 3.062776 3.237482 10.106767 7.376498 42 H 3.317593 2.091467 2.877010 8.332973 5.210169 43 H 4.227686 6.138643 3.444519 10.136080 8.649834 44 H 6.427450 8.127852 5.325746 11.562094 10.111443 16 17 18 19 20 16 O 0.000000 17 O 11.784575 0.000000 18 O 14.894877 4.569526 0.000000 19 N 11.846588 2.307310 4.061386 0.000000 20 N 13.215663 2.284132 2.286893 2.334481 0.000000 21 C 8.170945 3.668772 7.576884 4.362815 5.483855 22 C 10.828165 2.798298 5.527803 1.469200 3.693863 23 C 8.873541 3.383039 7.212646 3.474591 5.123250 24 C 11.145206 2.930359 6.419238 2.563815 4.401974 25 C 10.099021 2.944758 7.162440 3.459318 4.955154 26 C 12.189497 1.223461 3.591340 1.399637 1.378890 27 C 13.933004 3.619464 1.218539 2.845968 1.414392 28 C 12.538355 3.549278 3.576384 1.383440 2.675427 29 C 13.530434 4.070413 2.395858 2.408694 2.385833 30 H 1.992488 10.426499 13.279023 10.221170 11.693902 31 H 5.453220 7.524881 10.116160 7.917457 8.610878 32 H 2.674707 12.345471 16.021108 12.713998 14.103107 33 H 2.998402 10.696345 13.757867 11.210749 12.102468 34 H 10.823710 4.749106 8.283807 4.368528 6.319047 35 H 10.561986 4.409491 8.769431 5.240771 6.539606 36 H 13.587067 2.471098 2.482155 3.240857 1.014216 37 H 7.978446 4.255277 8.447779 5.227068 6.277947 38 H 8.923737 2.985238 6.815294 4.053049 4.734743 39 H 10.979839 3.843096 5.920263 2.052659 4.386046 40 H 8.269347 4.440443 8.111024 4.230383 6.095904 41 H 12.154377 2.697730 6.021644 2.635702 4.039546 42 H 10.543889 2.323827 6.826928 3.575303 4.549426 43 H 12.345143 4.385245 4.508431 2.081912 3.757105 44 H 14.146221 5.151926 2.704612 3.389495 3.376787 21 22 23 24 25 21 C 0.000000 22 C 3.579494 0.000000 23 C 1.512831 2.345620 0.000000 24 C 3.726079 1.546061 2.411818 0.000000 25 C 2.532994 2.433311 1.537881 1.547943 0.000000 26 C 4.306837 2.475146 3.802793 3.093534 3.586438 27 C 6.541189 4.312125 6.065541 5.245382 6.029842 28 C 5.522114 2.467184 4.618279 3.692113 4.753559 29 C 6.487679 3.731275 5.766552 4.864678 5.865080 30 H 6.941273 9.222541 7.475249 9.697308 8.819230 31 H 4.561133 7.419173 5.737503 8.079628 7.065464 32 H 8.690899 11.572417 9.394323 11.533801 10.321297 33 H 7.264601 10.440844 8.390691 10.794196 9.575290 34 H 4.483323 3.103777 3.119896 1.921654 2.313513 35 H 3.841082 4.242890 3.208474 2.920249 1.962473 36 H 5.786970 4.493316 5.632063 5.023132 5.378463 37 H 1.093394 4.369759 2.147713 4.167468 2.723737 38 H 1.093132 3.636831 2.149296 3.900291 2.845994 39 H 4.366203 1.094170 3.024669 2.144985 3.233694 40 H 2.147559 2.903170 1.098951 2.886693 2.159982 41 H 4.467302 2.203841 3.335610 1.096961 2.214272 42 H 2.610946 2.955872 2.180731 2.178794 1.090478 43 H 5.814455 2.579246 4.751619 3.841260 5.003189 44 H 7.429004 4.591822 6.675171 5.765063 6.839681 26 27 28 29 30 26 C 0.000000 27 C 2.518632 0.000000 28 C 2.418895 2.429713 0.000000 29 C 2.847026 1.454899 1.349342 0.000000 30 H 10.689562 12.301288 10.800725 11.793399 0.000000 31 H 7.879688 9.342299 8.620375 9.295179 4.510233 32 H 12.955895 15.005789 13.606370 14.688993 4.192275 33 H 11.223987 12.930785 12.012958 12.828875 3.660430 34 H 5.014338 7.102176 5.308641 6.566015 9.474900 35 H 5.236153 7.688281 6.518970 7.604209 9.547006 36 H 2.028782 2.072133 3.689551 3.306115 12.155927 37 H 5.077278 7.427503 6.460245 7.439716 6.968338 38 H 3.692201 5.863630 5.229835 6.020004 7.714970 39 H 3.338331 4.712486 2.462479 3.811507 9.280681 40 H 4.774837 6.935865 5.228705 6.466583 6.844744 41 H 2.871354 4.921566 3.735441 4.719177 10.739325 42 H 3.266210 5.782718 4.951733 5.885667 9.353360 43 H 3.359736 3.431994 1.084427 2.131216 10.540633 44 H 3.928535 2.187261 2.125349 1.081571 12.348291 31 32 33 34 35 31 H 0.000000 32 H 6.913308 0.000000 33 H 3.713315 4.109550 0.000000 34 H 8.703985 10.930476 10.895080 0.000000 35 H 8.201718 10.282676 10.142024 2.508934 0.000000 36 H 8.806796 14.402253 12.273786 6.930823 6.817926 37 H 4.808717 8.173488 7.035477 4.606170 3.445331 38 H 4.738080 9.511185 7.721791 5.034295 4.259408 39 H 7.910944 11.817139 10.858957 3.184760 4.878359 40 H 5.813608 8.755304 8.138800 2.930700 3.391368 41 H 8.883105 12.478745 11.670047 2.567580 3.196243 42 H 7.121628 10.717236 9.718914 3.245159 2.187368 43 H 8.796879 13.468940 12.075919 5.160145 6.733687 44 H 9.985004 15.424610 13.536407 7.357541 8.578209 36 37 38 39 40 36 H 0.000000 37 H 6.487462 0.000000 38 H 4.913338 1.791093 0.000000 39 H 5.284031 5.158309 4.567431 0.000000 40 H 6.668832 2.532433 3.052422 3.242605 0.000000 41 H 4.573557 4.851069 4.433349 2.819665 3.932812 42 H 4.783828 2.710234 2.544211 3.930860 3.035913 43 H 4.770729 6.755364 5.710890 2.101006 5.147666 44 H 4.219651 8.410645 7.000477 4.472383 7.292755 41 42 43 44 41 H 0.000000 42 H 2.393997 0.000000 43 H 4.065956 5.414509 0.000000 44 H 5.643146 6.925891 2.487663 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.885817 -0.601265 0.639858 2 15 0 -1.396186 -0.689029 -0.792816 3 15 0 -6.471759 0.182393 0.072655 4 8 0 -2.407183 -0.073776 0.414695 5 8 0 -4.856306 0.526402 -0.033172 6 8 0 0.011419 -0.299447 -0.175925 7 8 0 -4.090807 -0.436986 2.203683 8 8 0 -1.467756 -2.258043 -0.527399 9 8 0 -6.689231 -0.969117 -0.995933 10 8 0 -7.177251 1.417687 -0.638558 11 8 0 3.835924 3.339327 1.153177 12 8 0 2.114915 3.514928 -0.838765 13 8 0 2.683779 0.381629 0.734157 14 8 0 -4.167545 -1.935596 0.020433 15 8 0 -1.741057 -0.153159 -2.120375 16 8 0 -6.811147 -0.060171 1.500249 17 8 0 4.549054 0.085265 -1.630387 18 8 0 7.702699 -2.917080 -0.244379 19 7 0 5.003311 -0.011201 0.629707 20 7 0 6.119080 -1.395769 -0.882850 21 6 0 0.965559 0.477602 -0.948832 22 6 0 3.954889 0.963923 0.959092 23 6 0 1.833963 1.268391 0.004680 24 6 0 4.001225 2.308825 0.197911 25 6 0 2.764191 2.247731 -0.730606 26 6 0 5.172795 -0.409394 -0.701346 27 6 0 6.905465 -2.057808 0.088649 28 6 0 5.713676 -0.623874 1.646525 29 6 0 6.632369 -1.590134 1.438994 30 1 0 -5.057771 -0.362532 2.397054 31 1 0 -2.403860 -2.565077 -0.509447 32 1 0 -7.528132 2.045804 0.015373 33 1 0 -5.980726 -1.648778 -0.903320 34 1 0 3.206685 3.968945 0.750599 35 1 0 2.439132 3.957188 -1.638015 36 1 0 6.256877 -1.687845 -1.844275 37 1 0 0.431122 1.157583 -1.617798 38 1 0 1.580445 -0.213404 -1.531382 39 1 0 4.085374 1.184679 2.022787 40 1 0 1.197944 1.835577 0.698563 41 1 0 4.939064 2.431721 -0.357678 42 1 0 3.047871 1.857415 -1.708523 43 1 0 5.479543 -0.260411 2.641039 44 1 0 7.175265 -2.040058 2.259133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3239744 0.0463068 0.0438905 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3634.4739531201 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17360041 A.U. after 11 cycles Convg = 0.3764D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000597368 RMS 0.000090536 Step number 40 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.63D-01 RLast= 5.91D-02 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00199 0.00293 0.00373 0.00436 0.00543 Eigenvalues --- 0.00614 0.01180 0.01216 0.01445 0.01990 Eigenvalues --- 0.02455 0.02529 0.02602 0.02603 0.02667 Eigenvalues --- 0.02792 0.02810 0.02848 0.03149 0.03382 Eigenvalues --- 0.03580 0.04218 0.04464 0.04779 0.05012 Eigenvalues --- 0.05341 0.05447 0.05493 0.05519 0.05627 Eigenvalues --- 0.05749 0.05780 0.06003 0.06600 0.06746 Eigenvalues --- 0.06962 0.07682 0.08435 0.08859 0.11254 Eigenvalues --- 0.11679 0.13350 0.13869 0.14303 0.14645 Eigenvalues --- 0.15252 0.15396 0.15592 0.15716 0.15838 Eigenvalues --- 0.15960 0.15995 0.16007 0.16024 0.16097 Eigenvalues --- 0.16144 0.16546 0.17088 0.17382 0.17694 Eigenvalues --- 0.18164 0.18857 0.19155 0.20628 0.20946 Eigenvalues --- 0.21650 0.21986 0.22149 0.22401 0.22449 Eigenvalues --- 0.23166 0.23523 0.23642 0.24498 0.24729 Eigenvalues --- 0.25033 0.25411 0.26709 0.27825 0.28561 Eigenvalues --- 0.28837 0.32162 0.33707 0.33870 0.34028 Eigenvalues --- 0.34313 0.34365 0.34897 0.36510 0.37721 Eigenvalues --- 0.38344 0.40318 0.41709 0.42779 0.46432 Eigenvalues --- 0.48496 0.48635 0.49157 0.51126 0.51313 Eigenvalues --- 0.51603 0.53203 0.55346 0.56903 0.59070 Eigenvalues --- 0.61088 0.61556 0.62498 0.66097 0.76639 Eigenvalues --- 0.77133 0.77892 0.80541 0.87912 0.90826 Eigenvalues --- 0.91570 0.93827 0.94611 0.95529 0.97383 Eigenvalues --- 0.98309 0.99394 0.99973 1.00725 1.01163 Eigenvalues --- 1.073061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.479 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.55555 -0.23965 -0.55260 -0.04154 0.23788 DIIS coeff's: 0.10676 -0.00525 -0.08008 -0.03809 0.06331 DIIS coeff's: -0.03513 0.06902 -0.02692 -0.03770 0.03788 DIIS coeff's: -0.02690 0.00385 -0.01082 0.00753 0.01217 DIIS coeff's: -0.00499 0.00571 Cosine: 0.504 > 0.500 Length: 2.940 GDIIS step was calculated using 22 of the last 40 vectors. Iteration 1 RMS(Cart)= 0.01580345 RMS(Int)= 0.00003869 Iteration 2 RMS(Cart)= 0.00017292 RMS(Int)= 0.00002178 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002178 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99705 0.00012 -0.00032 -0.00004 -0.00036 2.99669 R2 3.08578 0.00040 0.00040 0.00006 0.00045 3.08624 R3 2.99661 -0.00019 0.00042 -0.00025 0.00017 2.99678 R4 2.83049 -0.00012 -0.00001 -0.00003 -0.00004 2.83045 R5 3.19511 -0.00004 0.00090 0.00031 0.00121 3.19632 R6 2.99608 -0.00003 -0.00038 -0.00017 -0.00055 2.99554 R7 3.01017 -0.00002 -0.00013 -0.00022 -0.00034 3.00983 R8 2.78278 0.00029 -0.00004 0.00010 0.00006 2.78285 R9 3.12761 -0.00003 0.00031 -0.00010 0.00022 3.12783 R10 2.99696 0.00009 0.00042 -0.00004 0.00038 2.99734 R11 3.00549 -0.00004 0.00020 -0.00009 0.00011 3.00561 R12 2.81058 0.00028 0.00007 0.00007 0.00013 2.81071 R13 2.74601 0.00007 0.00003 -0.00002 0.00001 2.74601 R14 1.86878 0.00044 0.00004 0.00017 0.00021 1.86899 R15 1.86201 0.00060 -0.00056 0.00052 -0.00005 1.86197 R16 1.86356 -0.00026 0.00042 -0.00019 0.00023 1.86378 R17 1.83729 0.00015 -0.00001 0.00010 0.00009 1.83738 R18 2.67367 -0.00003 0.00013 -0.00006 0.00007 2.67374 R19 1.84617 0.00000 -0.00013 0.00013 0.00000 1.84617 R20 2.69844 -0.00011 -0.00049 0.00013 -0.00036 2.69808 R21 1.83168 0.00006 0.00007 0.00004 0.00011 1.83180 R22 2.67607 -0.00011 0.00030 -0.00015 0.00016 2.67623 R23 2.69951 0.00018 -0.00012 -0.00004 -0.00013 2.69938 R24 2.31201 -0.00007 -0.00012 0.00001 -0.00012 2.31189 R25 2.30271 0.00000 -0.00001 -0.00001 -0.00002 2.30269 R26 2.77639 0.00003 -0.00069 0.00007 -0.00062 2.77577 R27 2.64493 0.00009 0.00031 0.00001 0.00032 2.64525 R28 2.61432 -0.00007 0.00002 -0.00006 -0.00004 2.61428 R29 2.60572 0.00002 0.00002 -0.00002 -0.00000 2.60572 R30 2.67281 0.00000 0.00007 -0.00004 0.00004 2.67285 R31 1.91659 0.00004 0.00003 -0.00001 0.00002 1.91661 R32 2.85884 -0.00004 -0.00010 0.00006 -0.00004 2.85879 R33 2.06622 -0.00000 -0.00002 -0.00001 -0.00003 2.06619 R34 2.06572 -0.00000 0.00002 -0.00009 -0.00007 2.06565 R35 2.92163 0.00002 0.00028 0.00013 0.00040 2.92203 R36 2.06768 0.00005 0.00005 -0.00001 0.00004 2.06773 R37 2.90617 -0.00012 0.00008 0.00002 0.00009 2.90626 R38 2.07672 -0.00003 0.00010 -0.00006 0.00004 2.07675 R39 2.92519 0.00009 -0.00013 0.00033 0.00018 2.92537 R40 2.07296 -0.00006 -0.00021 0.00014 -0.00007 2.07289 R41 2.06070 -0.00001 0.00022 -0.00008 0.00013 2.06084 R42 2.74936 0.00004 0.00007 -0.00002 0.00005 2.74941 R43 2.54989 -0.00000 -0.00002 0.00001 -0.00000 2.54988 R44 2.04927 0.00004 0.00003 -0.00001 0.00002 2.04929 R45 2.04387 0.00002 0.00002 -0.00001 0.00001 2.04388 A1 1.83994 0.00008 -0.00030 0.00033 0.00004 1.83997 A2 1.79884 -0.00008 -0.00010 0.00021 0.00012 1.79896 A3 1.99648 -0.00007 -0.00030 0.00027 -0.00003 1.99645 A4 1.83185 0.00005 0.00058 -0.00013 0.00047 1.83232 A5 1.91024 0.00003 0.00002 -0.00040 -0.00038 1.90986 A6 2.06668 0.00000 0.00008 -0.00022 -0.00015 2.06653 A7 1.73511 -0.00007 0.00018 0.00016 0.00034 1.73545 A8 1.78499 0.00008 -0.00024 0.00029 0.00005 1.78504 A9 1.95130 0.00005 0.00038 -0.00057 -0.00018 1.95111 A10 1.78963 0.00005 -0.00016 -0.00000 -0.00017 1.78947 A11 2.05927 -0.00001 -0.00014 0.00010 -0.00004 2.05923 A12 2.09224 -0.00008 -0.00003 0.00008 0.00006 2.09230 A13 1.81489 0.00008 -0.00033 -0.00028 -0.00061 1.81428 A14 1.81619 -0.00003 0.00023 -0.00016 0.00007 1.81626 A15 1.89442 0.00005 0.00043 0.00032 0.00076 1.89518 A16 1.77400 0.00001 0.00050 0.00054 0.00104 1.77504 A17 2.09098 -0.00015 0.00003 -0.00037 -0.00033 2.09065 A18 2.04281 0.00005 -0.00083 -0.00007 -0.00090 2.04192 A19 2.13867 0.00002 0.00081 -0.00014 0.00067 2.13935 A20 1.99348 0.00034 0.00026 0.00041 0.00066 1.99414 A21 2.10296 0.00011 0.00056 0.00065 0.00120 2.10416 A22 1.90396 0.00004 0.00046 0.00001 0.00046 1.90443 A23 1.93120 -0.00016 0.00016 -0.00013 0.00003 1.93123 A24 1.91625 0.00011 -0.00015 0.00069 0.00054 1.91679 A25 1.94024 -0.00006 -0.00119 0.00039 -0.00080 1.93944 A26 1.84048 -0.00010 0.00007 -0.00010 -0.00003 1.84045 A27 1.89154 0.00000 0.00019 -0.00010 0.00009 1.89163 A28 1.93889 -0.00002 -0.00020 -0.00023 -0.00021 1.93868 A29 2.08110 0.00010 -0.00003 -0.00005 -0.00007 2.08103 A30 2.08929 -0.00008 0.00010 0.00009 0.00020 2.08948 A31 2.10692 -0.00002 0.00007 -0.00007 0.00000 2.10692 A32 2.24718 0.00001 0.00007 -0.00000 0.00007 2.24725 A33 2.00868 -0.00001 -0.00006 0.00004 -0.00002 2.00866 A34 2.02726 -0.00000 -0.00000 -0.00003 -0.00003 2.02723 A35 1.89778 0.00002 0.00032 0.00018 0.00050 1.89828 A36 1.91457 0.00001 0.00020 0.00022 0.00043 1.91499 A37 1.89101 -0.00002 -0.00066 -0.00022 -0.00088 1.89013 A38 1.91890 0.00000 0.00019 0.00008 0.00026 1.91917 A39 1.92136 -0.00002 0.00008 -0.00041 -0.00033 1.92104 A40 1.91985 0.00000 -0.00014 0.00014 0.00001 1.91986 A41 1.90923 -0.00007 -0.00032 0.00027 -0.00008 1.90915 A42 1.88219 -0.00000 -0.00025 0.00020 0.00004 1.88223 A43 1.92242 0.00004 0.00010 -0.00010 -0.00002 1.92239 A44 2.03263 0.00014 0.00053 -0.00029 0.00019 2.03282 A45 1.84082 -0.00006 0.00033 -0.00006 0.00029 1.84112 A46 1.87501 -0.00006 -0.00038 -0.00004 -0.00044 1.87457 A47 1.91650 -0.00003 -0.00005 -0.00022 -0.00032 1.91618 A48 1.85419 0.00003 -0.00044 0.00022 -0.00013 1.85406 A49 1.92010 -0.00002 0.00032 -0.00007 0.00023 1.92033 A50 1.95923 -0.00002 0.00004 -0.00002 -0.00002 1.95921 A51 1.91297 0.00003 0.00016 -0.00004 0.00014 1.91311 A52 1.90000 0.00001 -0.00004 0.00014 0.00010 1.90010 A53 1.87305 -0.00004 -0.00008 0.00047 0.00038 1.87342 A54 1.91811 -0.00004 0.00030 -0.00001 0.00029 1.91840 A55 1.93933 0.00004 -0.00020 -0.00017 -0.00036 1.93897 A56 1.81011 0.00003 -0.00002 -0.00014 -0.00010 1.81001 A57 1.95243 0.00001 -0.00012 -0.00003 -0.00017 1.95226 A58 1.96475 -0.00001 0.00013 -0.00009 0.00001 1.96476 A59 1.90319 -0.00002 -0.00035 -0.00011 -0.00050 1.90269 A60 1.95387 0.00003 0.00056 -0.00003 0.00051 1.95438 A61 1.94765 -0.00000 0.00013 -0.00006 0.00008 1.94773 A62 1.79438 -0.00004 0.00014 -0.00023 -0.00002 1.79436 A63 1.93712 0.00003 -0.00037 0.00012 -0.00026 1.93686 A64 1.92214 -0.00000 -0.00012 0.00030 0.00016 1.92230 A65 2.14764 0.00006 -0.00001 0.00001 0.00001 2.14766 A66 2.14021 -0.00005 0.00013 -0.00006 0.00008 2.14028 A67 1.99522 -0.00001 -0.00012 0.00004 -0.00009 1.99513 A68 2.10146 0.00001 -0.00004 0.00005 0.00000 2.10146 A69 2.21823 0.00001 0.00005 -0.00004 0.00001 2.21824 A70 1.96349 -0.00002 -0.00001 -0.00001 -0.00001 1.96348 A71 2.15758 0.00004 -0.00004 0.00006 0.00002 2.15760 A72 1.99847 -0.00002 -0.00003 -0.00002 -0.00004 1.99843 A73 2.12711 -0.00001 0.00006 -0.00004 0.00003 2.12714 A74 2.09525 0.00000 0.00004 -0.00002 0.00002 2.09527 A75 2.06673 -0.00001 -0.00002 -0.00004 -0.00006 2.06667 A76 2.12118 0.00001 -0.00003 0.00006 0.00003 2.12121 D1 -1.78065 -0.00002 0.00024 0.00049 0.00071 -1.77994 D2 2.58603 -0.00007 -0.00031 0.00044 0.00014 2.58616 D3 0.31872 0.00004 -0.00014 0.00038 0.00025 0.31897 D4 3.13534 0.00004 0.00160 0.00124 0.00284 3.13818 D5 -1.25508 -0.00000 0.00164 0.00154 0.00317 -1.25192 D6 0.98017 0.00006 0.00212 0.00094 0.00307 0.98323 D7 2.72125 0.00008 -0.00398 -0.00110 -0.00508 2.71617 D8 0.79870 0.00000 -0.00384 -0.00149 -0.00533 0.79337 D9 -1.33820 -0.00009 -0.00440 -0.00072 -0.00512 -1.34332 D10 -2.74223 -0.00006 -0.00051 0.00100 0.00049 -2.74174 D11 -0.90709 -0.00001 -0.00070 0.00111 0.00042 -0.90667 D12 1.35308 -0.00003 -0.00064 0.00106 0.00042 1.35350 D13 -2.19218 0.00014 0.00773 0.00509 0.01283 -2.17935 D14 2.25966 0.00007 0.00797 0.00475 0.01272 2.27238 D15 -0.08104 0.00015 0.00827 0.00455 0.01283 -0.06822 D16 0.93543 -0.00007 0.00087 -0.00145 -0.00058 0.93485 D17 2.72791 -0.00011 0.00095 -0.00120 -0.00025 2.72766 D18 -1.23373 -0.00015 0.00059 -0.00100 -0.00042 -1.23415 D19 -1.29458 -0.00015 -0.00161 0.00015 -0.00146 -1.29604 D20 3.13738 -0.00018 -0.00213 -0.00029 -0.00241 3.13496 D21 0.94983 -0.00025 -0.00152 -0.00028 -0.00180 0.94803 D22 0.80347 -0.00000 0.00030 -0.00162 -0.00132 0.80214 D23 2.68623 -0.00001 0.00060 -0.00169 -0.00109 2.68515 D24 -1.31458 -0.00004 -0.00003 -0.00157 -0.00161 -1.31619 D25 -1.76352 -0.00006 -0.00183 -0.00216 -0.00398 -1.76750 D26 2.63790 -0.00014 -0.00171 -0.00198 -0.00369 2.63421 D27 0.32617 0.00001 -0.00159 -0.00191 -0.00349 0.32268 D28 2.65241 -0.00013 -0.00825 -0.00715 -0.01541 2.63700 D29 0.55338 -0.00015 -0.00880 -0.00749 -0.01629 0.53709 D30 -1.54267 -0.00015 -0.00835 -0.00767 -0.01602 -1.55870 D31 -2.37832 0.00003 0.00642 0.00058 0.00697 -2.37135 D32 -0.42104 0.00003 0.00650 0.00066 0.00719 -0.41385 D33 1.76528 0.00002 0.00674 0.00041 0.00716 1.77244 D34 -2.63469 -0.00005 -0.00851 -0.00021 -0.00869 -2.64338 D35 1.67489 -0.00001 -0.00877 0.00014 -0.00865 1.66623 D36 -0.48854 -0.00002 -0.00913 -0.00018 -0.00931 -0.49784 D37 -2.32493 -0.00015 -0.00239 -0.00009 -0.00250 -2.32743 D38 -0.09866 -0.00002 -0.00213 -0.00013 -0.00228 -0.10094 D39 1.94257 -0.00007 -0.00267 -0.00012 -0.00279 1.93978 D40 2.50979 0.00001 0.00145 0.00031 0.00177 2.51156 D41 0.38725 0.00003 0.00168 0.00033 0.00205 0.38930 D42 -1.66655 0.00001 0.00181 0.00008 0.00189 -1.66467 D43 1.16950 0.00000 0.00015 0.00052 0.00070 1.17020 D44 -0.96938 -0.00004 0.00036 0.00024 0.00057 -0.96880 D45 -3.04647 -0.00001 0.00029 0.00051 0.00080 -3.04567 D46 -1.85663 0.00003 -0.00137 0.00076 -0.00058 -1.85721 D47 2.28768 -0.00001 -0.00115 0.00048 -0.00071 2.28697 D48 0.21058 0.00002 -0.00122 0.00075 -0.00048 0.21010 D49 0.09210 0.00002 -0.00138 0.00047 -0.00091 0.09119 D50 -3.06544 0.00004 -0.00123 0.00055 -0.00068 -3.06612 D51 3.11703 -0.00002 0.00015 0.00025 0.00040 3.11743 D52 -0.04050 0.00001 0.00030 0.00032 0.00062 -0.03988 D53 3.06620 -0.00002 0.00159 -0.00035 0.00124 3.06743 D54 -0.08220 -0.00002 0.00171 -0.00020 0.00150 -0.08071 D55 0.04180 0.00001 0.00006 -0.00011 -0.00006 0.04175 D56 -3.10660 0.00001 0.00017 0.00003 0.00020 -3.10639 D57 -3.13604 0.00001 -0.00055 -0.00064 -0.00119 -3.13723 D58 0.02142 -0.00002 -0.00070 -0.00072 -0.00142 0.02000 D59 -0.00745 0.00000 0.00066 -0.00013 0.00053 -0.00692 D60 -3.13317 -0.00002 0.00051 -0.00021 0.00030 -3.13287 D61 3.13962 0.00002 0.00073 0.00049 0.00122 3.14085 D62 -0.00035 0.00002 0.00065 0.00079 0.00144 0.00109 D63 0.01115 0.00002 -0.00049 -0.00002 -0.00051 0.01063 D64 -3.12883 0.00002 -0.00057 0.00028 -0.00029 -3.12912 D65 1.20129 -0.00003 -0.00143 -0.00102 -0.00249 1.19881 D66 -3.02349 -0.00003 -0.00200 -0.00090 -0.00287 -3.02636 D67 -0.90985 -0.00001 -0.00189 -0.00077 -0.00265 -0.91251 D68 -2.98555 -0.00000 -0.00088 -0.00059 -0.00150 -2.98705 D69 -0.92715 -0.00000 -0.00144 -0.00047 -0.00188 -0.92903 D70 1.18648 0.00002 -0.00133 -0.00034 -0.00167 1.18482 D71 -0.86780 -0.00001 -0.00087 -0.00063 -0.00153 -0.86932 D72 1.19061 -0.00001 -0.00144 -0.00051 -0.00191 1.18870 D73 -2.97894 0.00001 -0.00133 -0.00037 -0.00170 -2.98064 D74 1.80474 -0.00002 0.00193 0.00008 0.00201 1.80675 D75 -0.22508 0.00003 0.00163 -0.00005 0.00157 -0.22351 D76 -2.34700 0.00001 0.00155 0.00016 0.00171 -2.34530 D77 -2.32552 -0.00001 0.00168 0.00039 0.00208 -2.32345 D78 1.92784 0.00004 0.00138 0.00027 0.00164 1.92948 D79 -0.19408 0.00001 0.00130 0.00048 0.00177 -0.19231 D80 -0.26704 -0.00004 0.00215 0.00011 0.00225 -0.26479 D81 -2.29686 0.00001 0.00185 -0.00001 0.00181 -2.29505 D82 1.86440 -0.00001 0.00177 0.00019 0.00195 1.86635 D83 -2.58132 -0.00000 -0.00118 -0.00013 -0.00133 -2.58265 D84 -0.50530 0.00000 -0.00063 -0.00033 -0.00098 -0.50628 D85 1.54942 -0.00000 -0.00086 -0.00006 -0.00092 1.54850 D86 1.60686 0.00003 -0.00085 0.00001 -0.00085 1.60602 D87 -2.60030 0.00003 -0.00030 -0.00019 -0.00050 -2.60080 D88 -0.54558 0.00003 -0.00053 0.00008 -0.00044 -0.54602 D89 -0.51421 0.00000 -0.00107 -0.00003 -0.00109 -0.51529 D90 1.56182 0.00001 -0.00052 -0.00023 -0.00074 1.56108 D91 -2.66665 -0.00000 -0.00074 0.00005 -0.00068 -2.66732 D92 0.47507 0.00001 -0.00065 -0.00060 -0.00125 0.47382 D93 -1.56520 0.00004 -0.00056 -0.00032 -0.00089 -1.56609 D94 2.65271 0.00003 -0.00017 -0.00048 -0.00065 2.65205 D95 2.47291 -0.00004 -0.00062 -0.00013 -0.00074 2.47216 D96 0.43264 -0.00001 -0.00053 0.00014 -0.00038 0.43226 D97 -1.63264 -0.00002 -0.00013 -0.00001 -0.00015 -1.63279 D98 -1.69662 -0.00000 -0.00071 -0.00030 -0.00100 -1.69762 D99 2.54630 0.00003 -0.00062 -0.00003 -0.00064 2.54566 D100 0.48102 0.00001 -0.00022 -0.00018 -0.00040 0.48061 D101 3.14112 -0.00000 -0.00029 -0.00016 -0.00046 3.14067 D102 -0.00847 -0.00001 -0.00056 -0.00012 -0.00068 -0.00915 D103 -0.00222 -0.00001 -0.00021 -0.00049 -0.00069 -0.00291 D104 3.13137 -0.00001 -0.00047 -0.00045 -0.00092 3.13045 D105 -0.01837 -0.00001 -0.00010 0.00021 0.00011 -0.01826 D106 3.13148 -0.00000 0.00018 0.00017 0.00034 3.13182 D107 3.13052 -0.00001 -0.00022 0.00005 -0.00017 3.13035 D108 -0.00282 -0.00000 0.00006 0.00001 0.00006 -0.00275 Item Value Threshold Converged? Maximum Force 0.000597 0.002500 YES RMS Force 0.000091 0.001667 YES Maximum Displacement 0.062563 0.010000 NO RMS Displacement 0.015824 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.874697 0.000000 3 P 2.761855 5.224391 0.000000 4 O 1.585780 1.691421 4.087446 0.000000 5 O 1.633166 3.745858 1.655176 2.561133 0.000000 6 O 3.993604 1.585169 6.507307 2.500525 4.939980 7 O 1.585826 4.038717 3.254238 2.483383 2.553688 8 O 3.156064 1.592731 5.602420 2.557977 4.414010 9 O 3.267858 5.308738 1.586125 4.598328 2.553676 10 O 4.068168 6.157042 1.590499 5.107773 2.559049 11 O 8.661242 6.879492 10.801557 7.133841 9.182689 12 O 7.404658 5.470945 9.226917 5.889706 7.600203 13 O 6.632478 4.485081 9.168187 5.109643 7.566225 14 O 1.497809 3.146853 3.132532 2.592227 2.556928 15 O 3.525246 1.472619 5.228036 2.622742 3.811438 16 O 3.097850 5.915965 1.487365 4.535871 2.553656 17 O 8.765462 6.063629 11.156221 7.252194 9.550841 18 O 11.860772 9.398147 14.525941 10.526447 13.031526 19 N 8.901688 6.594497 11.481017 7.405024 9.885593 20 N 10.157533 7.560942 12.733420 8.726350 11.178256 21 C 5.213931 2.639439 7.508931 3.674689 5.887972 22 C 7.987792 5.867356 10.475181 6.455078 8.859249 23 C 6.037409 3.857062 8.359877 4.453832 6.714167 24 C 8.401787 6.251014 10.664699 6.824868 9.015869 25 C 7.349152 5.090658 9.479189 5.769652 7.824540 26 C 9.160790 6.584574 11.686814 7.666843 10.093012 27 C 10.908670 8.471613 13.570558 9.527703 12.045391 28 C 9.644418 7.520751 12.302790 8.222684 10.752474 29 C 10.592950 8.389046 13.291177 9.217837 11.768883 30 H 2.126091 4.868241 2.772775 3.321838 2.594610 31 H 2.716343 2.148154 4.946252 2.657220 3.974981 32 H 4.546666 6.765282 2.142330 5.557414 3.075658 33 H 2.806429 4.689722 2.132968 4.123820 2.598033 34 H 8.407522 6.717169 10.373641 6.900049 8.764162 35 H 8.109073 6.084197 9.806893 6.618638 8.200756 36 H 10.510326 7.804260 13.022389 9.103224 11.484669 37 H 5.172952 2.723029 7.166233 3.695322 5.547259 38 H 5.899124 3.110898 8.225691 4.440994 6.652707 39 H 8.264984 6.436974 10.756231 6.787437 9.173480 40 H 5.616420 3.907470 7.844225 4.069908 6.211635 41 H 9.370425 7.075010 11.618517 7.786200 9.964402 42 H 7.714449 5.204015 9.817984 6.155236 8.176660 43 H 9.568691 7.697373 12.213692 8.182799 10.686621 44 H 11.268257 9.205136 13.994433 9.948503 12.507236 6 7 8 9 10 6 O 0.000000 7 O 4.744964 0.000000 8 O 2.478901 4.203250 0.000000 9 O 6.787387 4.155541 5.403077 0.000000 10 O 7.406605 4.586547 6.793903 2.463505 0.000000 11 O 5.445376 8.812988 7.895590 11.552133 11.283723 12 O 4.406765 7.937239 6.800635 9.860939 9.494489 13 O 2.902729 6.964271 5.086375 9.621760 9.993530 14 O 4.492569 2.649153 2.774767 2.888358 4.556241 15 O 2.621475 4.930392 2.653743 5.145038 5.852373 16 O 7.030351 2.834183 6.126187 2.659299 2.624767 17 O 4.782042 9.463150 6.570489 11.321346 11.844431 18 O 8.126432 12.298130 9.226973 14.570941 15.512873 19 N 5.063757 9.224052 6.962027 11.846597 12.316406 20 N 6.246291 10.706866 7.668502 12.837741 13.597641 21 C 1.453128 6.022706 3.690631 7.791996 8.197141 22 C 4.292622 8.240011 6.489197 10.985871 11.233127 23 C 2.411305 6.528515 4.863580 8.859334 9.015750 24 C 4.781427 8.754269 7.168603 11.233317 11.217628 25 C 3.791731 7.906476 6.189910 9.979447 9.953621 26 C 5.189839 9.701985 6.915640 11.892887 12.482698 27 C 7.120594 11.310855 8.423544 13.702657 14.526697 28 C 5.994027 9.805388 7.694766 12.688310 13.235683 29 C 6.935880 10.800901 8.382493 13.567487 14.278441 30 H 5.685392 0.989027 5.006392 3.812572 4.104923 31 H 3.327787 3.840093 0.985310 4.603165 6.220992 32 H 7.899999 4.770624 7.455603 3.288861 0.972298 33 H 6.188935 3.833461 4.574116 0.986271 3.303424 34 H 5.409064 8.610448 7.886710 11.165656 10.735702 35 H 5.118817 8.740382 7.430483 10.381112 9.970691 36 H 6.613761 11.184300 7.884369 13.022984 13.853009 37 H 2.092684 6.124185 4.057491 7.454424 7.667086 38 H 2.074551 6.795669 3.819153 8.334267 8.956625 39 H 4.859597 8.309493 7.019374 11.379607 11.544537 40 H 2.596221 5.925313 5.034445 8.521094 8.462244 41 H 5.636346 9.793315 7.950473 12.124007 12.137111 42 H 4.027244 8.444842 6.230964 10.162760 10.276275 43 H 6.148910 9.558605 7.903665 12.714104 13.159262 44 H 7.763349 11.366999 9.103523 14.291407 15.036374 11 12 13 14 15 11 O 0.000000 12 O 2.638931 0.000000 13 O 3.203404 3.551591 0.000000 14 O 9.638038 8.347057 7.264534 0.000000 15 O 7.344351 5.465931 5.292433 3.696037 0.000000 16 O 11.144654 9.864677 9.519435 3.565847 6.233318 17 O 4.340923 4.281520 3.026262 9.112723 6.326829 18 O 7.484535 8.542004 6.085877 11.938291 10.035677 19 N 3.586003 4.789421 2.354613 9.394366 7.290860 20 N 5.636222 6.337892 4.192430 10.359357 8.069184 21 C 4.566621 3.248336 2.406718 5.754774 3.016659 22 C 2.386818 3.622910 1.416201 8.670971 6.570890 23 C 3.101831 2.415503 1.428452 6.796058 4.391908 24 C 1.414885 2.467641 2.395542 9.200020 6.662370 25 C 2.427046 1.427760 2.373542 8.124470 5.288599 26 C 4.390189 4.978317 2.980276 9.504522 7.074620 27 C 6.297915 7.408081 4.918915 11.093050 9.140661 28 C 4.412233 6.021611 3.320312 10.103662 8.371626 29 C 5.673137 7.187728 4.469853 10.909208 9.221611 30 H 9.677962 8.743046 7.935501 2.988249 5.608881 31 H 8.749104 7.577812 6.014704 1.947366 2.975270 32 H 11.451141 9.756215 10.352639 5.212205 6.552510 33 H 11.185103 9.585916 9.047124 2.058117 4.662802 34 H 0.976949 1.980428 3.622949 9.452696 7.039383 35 H 3.176347 0.969345 4.297824 9.000371 5.882570 36 H 6.332722 6.727600 4.868421 10.617404 8.168040 37 H 4.903109 2.999272 3.347805 5.775504 2.582807 38 H 4.991755 3.827280 2.589121 6.208562 3.382028 39 H 2.336750 4.182334 2.066456 9.037184 7.270069 40 H 3.071021 2.454236 2.079283 6.577525 4.523691 41 H 2.079018 3.063551 3.237104 10.102489 7.376872 42 H 3.317894 2.091410 2.876296 8.332719 5.212030 43 H 4.227118 6.138339 3.444364 10.133107 8.651493 44 H 6.425929 8.128101 5.326158 11.572254 10.121052 16 17 18 19 20 16 O 0.000000 17 O 11.784512 0.000000 18 O 14.902704 4.569535 0.000000 19 N 11.832534 2.307416 4.061423 0.000000 20 N 13.218858 2.284125 2.286905 2.334557 0.000000 21 C 8.165397 3.672810 7.581600 4.364409 5.487884 22 C 10.805544 2.798140 5.527607 1.468872 3.693618 23 C 8.854219 3.385420 7.214746 3.475103 5.125166 24 C 11.118259 2.930208 6.418527 2.563871 4.401659 25 C 10.077081 2.946759 7.163856 3.460187 4.956770 26 C 12.186444 1.223400 3.591372 1.399807 1.378888 27 C 13.934825 3.619485 1.218529 2.846016 1.414412 28 C 12.522698 3.549341 3.576409 1.383418 2.675471 29 C 13.522284 4.070446 2.395880 2.408684 2.385861 30 H 1.990726 10.422513 13.281082 10.204822 11.692174 31 H 5.456750 7.545267 10.147681 7.931276 8.637079 32 H 2.672517 12.342861 16.024796 12.696478 14.102999 33 H 2.999427 10.715374 13.790167 11.217754 12.127947 34 H 10.778071 4.749569 8.282721 4.367463 6.318757 35 H 10.538277 4.411897 8.769424 5.239751 6.540554 36 H 13.597239 2.471124 2.482143 3.240966 1.014227 37 H 7.970222 4.261313 8.453895 5.229610 6.283605 38 H 8.927539 2.989078 6.821711 4.055640 4.739933 39 H 10.948652 3.843044 5.920339 2.052616 4.386078 40 H 8.240436 4.442469 8.112045 4.229866 6.096987 41 H 12.129963 2.696036 6.019894 2.635606 4.038218 42 H 10.530198 2.326529 6.829409 3.576901 4.551989 43 H 12.320944 4.385313 4.508475 2.081873 3.757153 44 H 14.136311 5.151963 2.704594 3.389499 3.376798 21 22 23 24 25 21 C 0.000000 22 C 3.579738 0.000000 23 C 1.512808 2.345465 0.000000 24 C 3.726296 1.546270 2.411914 0.000000 25 C 2.532998 2.433456 1.537928 1.548040 0.000000 26 C 4.310260 2.474954 3.804575 3.093342 3.587994 27 C 6.545212 4.311929 6.067306 5.244849 6.031172 28 C 5.523666 2.467018 4.618573 3.692015 4.754175 29 C 6.490354 3.731091 5.767464 4.864306 5.865957 30 H 6.934527 9.199095 7.455646 9.670440 8.797213 31 H 4.565084 7.425392 5.738184 8.083333 7.067755 32 H 8.684702 11.546370 9.373005 11.502579 10.296034 33 H 7.267730 10.437554 8.384393 10.786827 9.569105 34 H 4.480066 3.102065 3.116557 1.921666 2.312206 35 H 3.844784 4.240883 3.209890 2.916790 1.962406 36 H 5.791944 4.493122 5.634549 5.022718 5.380345 37 H 1.093379 4.370535 2.147873 4.168495 2.724767 38 H 1.093096 3.637506 2.149013 3.899911 2.844788 39 H 4.365358 1.094193 3.023351 2.144856 3.232974 40 H 2.147658 2.902293 1.098970 2.886457 2.160113 41 H 4.467340 2.203879 3.335512 1.096924 2.214340 42 H 2.610839 2.956222 2.180638 2.179050 1.090548 43 H 5.814702 2.579162 4.751014 3.841424 5.003355 44 H 7.431391 4.591699 6.675844 5.764758 6.840437 26 27 28 29 30 26 C 0.000000 27 C 2.518689 0.000000 28 C 2.419026 2.429751 0.000000 29 C 2.847119 1.454927 1.349340 0.000000 30 H 10.682790 12.298364 10.782874 11.781990 0.000000 31 H 7.900346 9.369396 8.635018 9.315941 4.513861 32 H 12.949696 15.003647 13.586862 14.676697 4.188186 33 H 11.241662 12.956246 12.019913 12.844373 3.661240 34 H 5.014095 7.101135 5.306947 6.564415 9.431838 35 H 5.236935 7.688060 6.517050 7.602729 9.524219 36 H 2.028778 2.072137 3.689609 3.306145 12.160059 37 H 5.082185 7.432791 6.462449 7.443221 6.959348 38 H 3.696337 5.869288 5.232980 6.024487 7.716250 39 H 3.338380 4.712577 2.462631 3.811637 9.249544 40 H 4.775884 6.936524 5.227647 6.466146 6.816738 41 H 2.870082 4.920182 3.735420 4.718526 10.714437 42 H 3.268533 5.785075 4.953233 5.887555 9.338296 43 H 3.359869 3.432047 1.084437 2.131238 10.515282 44 H 3.928631 2.187255 2.125371 1.081576 12.335344 31 32 33 34 35 31 H 0.000000 32 H 6.916162 0.000000 33 H 3.717982 4.109897 0.000000 34 H 8.695273 10.879713 10.869519 0.000000 35 H 8.204329 10.254802 10.134387 2.504149 0.000000 36 H 8.837114 14.409455 12.306256 6.930871 6.819842 37 H 4.807589 8.165312 7.033858 4.603422 3.451396 38 H 4.751918 9.513530 7.736465 5.030987 4.261350 39 H 7.913150 11.782182 10.848566 3.181663 4.874462 40 H 5.807383 8.724624 8.122347 2.926124 3.392611 41 H 8.889530 12.449781 11.666495 2.569966 3.192596 42 H 7.128330 10.700807 9.720703 3.245054 2.189267 43 H 8.805877 13.440955 12.074560 5.158028 6.730829 44 H 10.005244 15.410315 13.550887 7.355735 8.576280 36 37 38 39 40 36 H 0.000000 37 H 6.494410 0.000000 38 H 4.919269 1.791054 0.000000 39 H 5.284065 5.157505 4.567646 0.000000 40 H 6.670679 2.532103 3.052395 3.239971 0.000000 41 H 4.571774 4.852399 4.432485 2.820121 3.932575 42 H 4.786631 2.711917 2.542330 3.930707 3.036055 43 H 4.770793 6.755944 5.712864 2.101258 5.145502 44 H 4.219650 8.413724 7.004868 4.472596 7.291944 41 42 43 44 41 H 0.000000 42 H 2.394196 0.000000 43 H 4.066712 5.415530 0.000000 44 H 5.642763 6.927702 2.487724 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.881511 -0.606337 0.637495 2 15 0 -1.397338 -0.705680 -0.805732 3 15 0 -6.466296 0.193682 0.083692 4 8 0 -2.401265 -0.086491 0.406556 5 8 0 -4.849035 0.526468 -0.031745 6 8 0 0.014411 -0.324414 -0.193882 7 8 0 -4.079373 -0.441981 2.202322 8 8 0 -1.475917 -2.274459 -0.542009 9 8 0 -6.697155 -0.956582 -0.983730 10 8 0 -7.167558 1.434435 -0.622319 11 8 0 3.811810 3.338919 1.152177 12 8 0 2.095764 3.504769 -0.845731 13 8 0 2.677594 0.373495 0.726019 14 8 0 -4.172661 -1.938864 0.018598 15 8 0 -1.744391 -0.166310 -2.131341 16 8 0 -6.799930 -0.046944 1.513042 17 8 0 4.557227 0.090171 -1.628758 18 8 0 7.725127 -2.890076 -0.227620 19 7 0 4.999817 -0.004638 0.633828 20 7 0 6.133105 -1.380718 -0.873561 21 6 0 0.964596 0.461978 -0.962205 22 6 0 3.943910 0.963698 0.957819 23 6 0 1.825265 1.256559 -0.004877 24 6 0 3.985816 2.309390 0.197352 25 6 0 2.752611 2.241835 -0.735959 26 6 0 5.179270 -0.400793 -0.696704 27 6 0 6.919642 -2.037097 0.101676 28 6 0 5.709183 -0.612780 1.654028 29 6 0 6.635906 -1.572269 1.450839 30 1 0 -5.044860 -0.357864 2.399636 31 1 0 -2.413483 -2.576694 -0.520568 32 1 0 -7.512960 2.062289 0.034843 33 1 0 -5.992037 -1.640590 -0.896141 34 1 0 3.175716 3.961956 0.750132 35 1 0 2.426021 3.953160 -1.639144 36 1 0 6.278359 -1.671038 -1.834431 37 1 0 0.427138 1.139526 -1.631193 38 1 0 1.585844 -0.223471 -1.544501 39 1 0 4.067239 1.185275 2.022221 40 1 0 1.183820 1.819378 0.687596 41 1 0 4.925072 2.437465 -0.354588 42 1 0 3.042057 1.853656 -1.713114 43 1 0 5.466964 -0.251761 2.647506 44 1 0 7.177475 -2.018997 2.273605 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3243828 0.0463198 0.0439263 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3634.6620822986 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17361254 A.U. after 10 cycles Convg = 0.3923D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000627090 RMS 0.000091489 Step number 41 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.00D+00 RLast= 4.42D-02 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00144 0.00253 0.00321 0.00435 0.00491 Eigenvalues --- 0.00543 0.01158 0.01216 0.01307 0.01897 Eigenvalues --- 0.02387 0.02488 0.02602 0.02603 0.02666 Eigenvalues --- 0.02791 0.02804 0.02831 0.03146 0.03363 Eigenvalues --- 0.03583 0.04179 0.04267 0.04600 0.05016 Eigenvalues --- 0.05310 0.05423 0.05484 0.05508 0.05632 Eigenvalues --- 0.05731 0.05778 0.06004 0.06578 0.06724 Eigenvalues --- 0.07063 0.07698 0.08335 0.08838 0.11249 Eigenvalues --- 0.11689 0.13336 0.13856 0.14322 0.14648 Eigenvalues --- 0.15107 0.15261 0.15632 0.15719 0.15838 Eigenvalues --- 0.15952 0.16001 0.16007 0.16049 0.16093 Eigenvalues --- 0.16196 0.16579 0.17060 0.17361 0.17443 Eigenvalues --- 0.18198 0.18573 0.19054 0.20658 0.21105 Eigenvalues --- 0.21554 0.21816 0.22158 0.22408 0.22457 Eigenvalues --- 0.22984 0.23568 0.23696 0.24475 0.24730 Eigenvalues --- 0.25042 0.25443 0.26758 0.28114 0.28514 Eigenvalues --- 0.30466 0.32078 0.33685 0.33864 0.34035 Eigenvalues --- 0.34315 0.34360 0.34898 0.36509 0.37635 Eigenvalues --- 0.38316 0.40946 0.41807 0.42752 0.46661 Eigenvalues --- 0.48492 0.48614 0.49115 0.50999 0.51314 Eigenvalues --- 0.51595 0.53233 0.55346 0.56417 0.58379 Eigenvalues --- 0.61069 0.61534 0.62667 0.66272 0.76266 Eigenvalues --- 0.77176 0.77513 0.78143 0.89513 0.90990 Eigenvalues --- 0.92914 0.93838 0.95034 0.95626 0.97357 Eigenvalues --- 0.98301 0.99420 0.99967 1.00728 1.00847 Eigenvalues --- 1.037541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.441 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 3.25516 -0.82840 -2.36983 0.59154 0.39649 DIIS coeff's: 0.10359 -0.24921 0.06220 -0.01175 0.05924 DIIS coeff's: -0.00358 -0.05460 0.12334 -0.06300 -0.05121 DIIS coeff's: 0.04002 Cosine: 0.815 > 0.500 Length: 1.289 GDIIS step was calculated using 16 of the last 41 vectors. Iteration 1 RMS(Cart)= 0.04616840 RMS(Int)= 0.00028238 Iteration 2 RMS(Cart)= 0.00173524 RMS(Int)= 0.00001149 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00001149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001149 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99669 0.00018 -0.00102 0.00006 -0.00096 2.99573 R2 3.08624 0.00029 0.00135 -0.00014 0.00121 3.08744 R3 2.99678 -0.00027 -0.00000 -0.00033 -0.00033 2.99645 R4 2.83045 -0.00012 -0.00009 0.00015 0.00006 2.83051 R5 3.19632 -0.00028 0.00345 0.00060 0.00405 3.20038 R6 2.99554 0.00009 -0.00153 0.00002 -0.00152 2.99402 R7 3.00983 -0.00000 -0.00115 -0.00036 -0.00151 3.00832 R8 2.78285 0.00024 0.00041 -0.00001 0.00041 2.78325 R9 3.12783 -0.00025 0.00041 -0.00041 -0.00001 3.12782 R10 2.99734 -0.00007 0.00070 -0.00017 0.00054 2.99788 R11 3.00561 -0.00008 -0.00008 -0.00011 -0.00019 3.00542 R12 2.81071 0.00021 0.00056 -0.00005 0.00051 2.81122 R13 2.74601 0.00003 0.00002 -0.00006 -0.00004 2.74598 R14 1.86899 0.00038 0.00104 0.00011 0.00115 1.87014 R15 1.86197 0.00063 0.00077 0.00076 0.00153 1.86349 R16 1.86378 -0.00041 0.00003 -0.00032 -0.00029 1.86349 R17 1.83738 0.00012 0.00041 -0.00003 0.00038 1.83775 R18 2.67374 -0.00004 -0.00035 0.00022 -0.00013 2.67362 R19 1.84617 0.00002 0.00019 -0.00005 0.00014 1.84631 R20 2.69808 -0.00003 -0.00084 0.00019 -0.00065 2.69743 R21 1.83180 0.00005 0.00036 -0.00003 0.00033 1.83213 R22 2.67623 -0.00011 -0.00035 -0.00012 -0.00046 2.67578 R23 2.69938 0.00015 -0.00009 0.00026 0.00017 2.69955 R24 2.31189 -0.00001 -0.00027 0.00014 -0.00014 2.31176 R25 2.30269 0.00001 -0.00007 0.00004 -0.00004 2.30265 R26 2.77577 0.00010 -0.00099 0.00050 -0.00050 2.77527 R27 2.64525 0.00000 0.00067 -0.00022 0.00044 2.64569 R28 2.61428 -0.00006 -0.00025 -0.00001 -0.00026 2.61402 R29 2.60572 0.00002 -0.00004 -0.00000 -0.00004 2.60568 R30 2.67285 -0.00000 0.00012 -0.00005 0.00007 2.67292 R31 1.91661 0.00003 0.00014 -0.00006 0.00008 1.91669 R32 2.85879 -0.00002 0.00005 0.00024 0.00029 2.85908 R33 2.06619 -0.00000 0.00000 -0.00005 -0.00005 2.06614 R34 2.06565 0.00002 -0.00018 0.00002 -0.00016 2.06549 R35 2.92203 -0.00000 0.00074 -0.00018 0.00057 2.92260 R36 2.06773 0.00004 0.00023 -0.00005 0.00017 2.06790 R37 2.90626 -0.00014 -0.00021 0.00005 -0.00018 2.90608 R38 2.07675 -0.00002 -0.00014 0.00008 -0.00006 2.07669 R39 2.92537 0.00007 0.00124 -0.00013 0.00111 2.92648 R40 2.07289 -0.00006 -0.00009 -0.00011 -0.00020 2.07268 R41 2.06084 -0.00002 -0.00002 0.00016 0.00013 2.06097 R42 2.74941 0.00003 0.00023 -0.00007 0.00016 2.74958 R43 2.54988 0.00000 -0.00003 0.00005 0.00002 2.54991 R44 2.04929 0.00003 0.00016 -0.00005 0.00010 2.04939 R45 2.04388 0.00002 0.00012 -0.00007 0.00005 2.04393 A1 1.83997 0.00008 0.00099 -0.00006 0.00093 1.84091 A2 1.79896 -0.00002 0.00059 0.00016 0.00075 1.79971 A3 1.99645 -0.00013 -0.00124 -0.00000 -0.00124 1.99521 A4 1.83232 -0.00004 0.00095 0.00009 0.00104 1.83335 A5 1.90986 0.00009 -0.00015 -0.00076 -0.00091 1.90895 A6 2.06653 0.00003 -0.00077 0.00057 -0.00020 2.06633 A7 1.73545 0.00008 0.00123 0.00087 0.00210 1.73755 A8 1.78504 -0.00006 -0.00033 0.00031 -0.00002 1.78503 A9 1.95111 0.00000 -0.00083 -0.00107 -0.00189 1.94922 A10 1.78947 -0.00005 -0.00043 -0.00088 -0.00131 1.78815 A11 2.05923 0.00003 0.00010 0.00008 0.00018 2.05941 A12 2.09230 0.00001 0.00038 0.00077 0.00115 2.09344 A13 1.81428 0.00014 -0.00033 0.00005 -0.00029 1.81400 A14 1.81626 -0.00001 -0.00005 -0.00013 -0.00019 1.81607 A15 1.89518 -0.00004 0.00119 0.00038 0.00157 1.89674 A16 1.77504 -0.00013 0.00187 -0.00025 0.00162 1.77666 A17 2.09065 -0.00009 -0.00105 -0.00019 -0.00123 2.08942 A18 2.04192 0.00015 -0.00148 0.00013 -0.00134 2.04058 A19 2.13935 -0.00032 -0.00057 0.00008 -0.00049 2.13885 A20 1.99414 0.00017 0.00263 0.00049 0.00312 1.99726 A21 2.10416 0.00002 0.00283 0.00059 0.00342 2.10758 A22 1.90443 0.00001 0.00120 0.00024 0.00144 1.90586 A23 1.93123 -0.00019 -0.00126 0.00028 -0.00098 1.93024 A24 1.91679 0.00001 0.00082 0.00110 0.00192 1.91871 A25 1.93944 -0.00001 -0.00198 0.00052 -0.00146 1.93798 A26 1.84045 -0.00008 -0.00074 0.00066 -0.00008 1.84038 A27 1.89163 -0.00002 -0.00003 0.00006 0.00003 1.89166 A28 1.93868 -0.00002 0.00053 -0.00015 0.00032 1.93900 A29 2.08103 0.00001 -0.00048 0.00012 -0.00036 2.08067 A30 2.08948 -0.00002 0.00071 -0.00012 0.00059 2.09007 A31 2.10692 0.00000 0.00000 -0.00002 -0.00003 2.10690 A32 2.24725 -0.00001 0.00008 -0.00000 0.00007 2.24731 A33 2.00866 -0.00000 0.00004 -0.00006 -0.00001 2.00865 A34 2.02723 0.00001 -0.00008 0.00006 -0.00002 2.02721 A35 1.89828 0.00005 0.00194 0.00035 0.00228 1.90056 A36 1.91499 -0.00000 0.00062 0.00043 0.00105 1.91604 A37 1.89013 -0.00003 -0.00248 -0.00094 -0.00342 1.88672 A38 1.91917 -0.00001 0.00075 -0.00002 0.00073 1.91990 A39 1.92104 -0.00001 -0.00104 0.00004 -0.00100 1.92004 A40 1.91986 0.00001 0.00018 0.00013 0.00031 1.92017 A41 1.90915 -0.00007 -0.00036 0.00036 0.00002 1.90917 A42 1.88223 0.00001 -0.00002 0.00031 0.00027 1.88250 A43 1.92239 0.00004 0.00050 -0.00016 0.00034 1.92274 A44 2.03282 0.00009 0.00037 -0.00028 0.00010 2.03293 A45 1.84112 -0.00003 0.00061 -0.00050 0.00010 1.84121 A46 1.87457 -0.00004 -0.00106 0.00023 -0.00083 1.87374 A47 1.91618 -0.00003 -0.00125 0.00007 -0.00117 1.91501 A48 1.85406 0.00002 0.00043 -0.00018 0.00020 1.85426 A49 1.92033 -0.00001 0.00013 0.00014 0.00029 1.92062 A50 1.95921 -0.00003 -0.00101 0.00008 -0.00091 1.95831 A51 1.91311 0.00004 0.00102 0.00008 0.00108 1.91419 A52 1.90010 0.00001 0.00068 -0.00019 0.00050 1.90060 A53 1.87342 -0.00000 0.00060 0.00012 0.00071 1.87414 A54 1.91840 -0.00005 -0.00016 0.00015 0.00001 1.91841 A55 1.93897 0.00003 -0.00046 0.00028 -0.00019 1.93878 A56 1.81001 0.00001 0.00002 -0.00021 -0.00021 1.80980 A57 1.95226 0.00001 -0.00026 -0.00010 -0.00034 1.95193 A58 1.96476 0.00000 0.00030 -0.00025 0.00005 1.96482 A59 1.90269 -0.00001 -0.00149 -0.00004 -0.00149 1.90120 A60 1.95438 0.00001 0.00086 -0.00013 0.00072 1.95510 A61 1.94773 0.00001 0.00025 -0.00026 -0.00003 1.94770 A62 1.79436 -0.00002 0.00023 0.00023 0.00039 1.79476 A63 1.93686 0.00002 -0.00031 0.00031 0.00000 1.93686 A64 1.92230 -0.00001 0.00043 -0.00006 0.00040 1.92270 A65 2.14766 0.00002 0.00012 -0.00015 -0.00003 2.14763 A66 2.14028 -0.00002 -0.00002 0.00009 0.00008 2.14036 A67 1.99513 0.00000 -0.00008 0.00005 -0.00004 1.99509 A68 2.10146 0.00000 0.00001 -0.00001 0.00000 2.10147 A69 2.21824 0.00001 0.00005 0.00001 0.00006 2.21831 A70 1.96348 -0.00001 -0.00006 0.00000 -0.00007 1.96341 A71 2.15760 0.00002 0.00006 0.00003 0.00009 2.15769 A72 1.99843 -0.00001 -0.00017 0.00009 -0.00007 1.99836 A73 2.12714 -0.00001 0.00012 -0.00013 -0.00001 2.12712 A74 2.09527 -0.00001 0.00006 -0.00005 0.00000 2.09527 A75 2.06667 -0.00000 -0.00022 0.00005 -0.00017 2.06651 A76 2.12121 0.00001 0.00016 0.00000 0.00016 2.12138 D1 -1.77994 -0.00005 0.00613 0.00124 0.00737 -1.77258 D2 2.58616 -0.00003 0.00452 0.00110 0.00563 2.59179 D3 0.31897 0.00004 0.00589 0.00025 0.00615 0.32511 D4 3.13818 0.00001 0.00722 0.00163 0.00883 -3.13617 D5 -1.25192 -0.00000 0.00859 0.00181 0.01040 -1.24151 D6 0.98323 0.00006 0.00817 0.00210 0.01028 0.99351 D7 2.71617 0.00013 -0.01375 -0.00079 -0.01454 2.70162 D8 0.79337 0.00006 -0.01538 -0.00082 -0.01620 0.77717 D9 -1.34332 -0.00004 -0.01544 -0.00027 -0.01571 -1.35903 D10 -2.74174 0.00003 -0.00056 0.00158 0.00101 -2.74073 D11 -0.90667 -0.00001 -0.00076 0.00096 0.00020 -0.90648 D12 1.35350 -0.00005 -0.00103 0.00148 0.00045 1.35395 D13 -2.17935 0.00005 0.02973 0.00881 0.03854 -2.14082 D14 2.27238 0.00011 0.02984 0.00844 0.03828 2.31067 D15 -0.06822 0.00013 0.02964 0.00815 0.03779 -0.03043 D16 0.93485 -0.00016 -0.01141 -0.00435 -0.01577 0.91908 D17 2.72766 -0.00011 -0.01032 -0.00358 -0.01391 2.71375 D18 -1.23415 -0.00012 -0.01029 -0.00370 -0.01399 -1.24815 D19 -1.29604 -0.00015 -0.00319 -0.00008 -0.00326 -1.29930 D20 3.13496 -0.00006 -0.00508 0.00022 -0.00486 3.13011 D21 0.94803 -0.00020 -0.00396 -0.00005 -0.00401 0.94401 D22 0.80214 -0.00002 -0.00673 -0.00282 -0.00955 0.79259 D23 2.68515 -0.00003 -0.00629 -0.00303 -0.00931 2.67584 D24 -1.31619 -0.00002 -0.00734 -0.00323 -0.01059 -1.32678 D25 -1.76750 -0.00003 -0.01041 -0.00393 -0.01434 -1.78184 D26 2.63421 -0.00014 -0.01065 -0.00386 -0.01451 2.61970 D27 0.32268 -0.00001 -0.00979 -0.00348 -0.01328 0.30940 D28 2.63700 -0.00013 -0.04181 -0.01526 -0.05707 2.57994 D29 0.53709 -0.00015 -0.04429 -0.01571 -0.06000 0.47709 D30 -1.55870 -0.00013 -0.04338 -0.01555 -0.05893 -1.61763 D31 -2.37135 0.00001 0.01617 -0.00301 0.01318 -2.35816 D32 -0.41385 0.00000 0.01645 -0.00312 0.01331 -0.40055 D33 1.77244 -0.00002 0.01639 -0.00314 0.01325 1.78569 D34 -2.64338 -0.00002 -0.01699 -0.00093 -0.01794 -2.66132 D35 1.66623 0.00000 -0.01685 -0.00111 -0.01794 1.64829 D36 -0.49784 0.00000 -0.01825 -0.00074 -0.01899 -0.51683 D37 -2.32743 -0.00009 -0.00077 -0.00019 -0.00095 -2.32838 D38 -0.10094 -0.00003 -0.00057 -0.00007 -0.00062 -0.10155 D39 1.93978 -0.00004 -0.00158 0.00030 -0.00127 1.93850 D40 2.51156 -0.00001 -0.00216 0.00002 -0.00215 2.50941 D41 0.38930 0.00004 -0.00050 0.00000 -0.00052 0.38877 D42 -1.66467 0.00002 -0.00162 0.00025 -0.00137 -1.66604 D43 1.17020 -0.00001 -0.00134 0.00170 0.00036 1.17056 D44 -0.96880 -0.00002 -0.00129 0.00119 -0.00010 -0.96890 D45 -3.04567 -0.00001 -0.00059 0.00142 0.00083 -3.04485 D46 -1.85721 0.00003 -0.00354 0.00194 -0.00161 -1.85882 D47 2.28697 0.00001 -0.00349 0.00142 -0.00206 2.28491 D48 0.21010 0.00003 -0.00279 0.00165 -0.00114 0.20896 D49 0.09119 0.00002 -0.00203 0.00142 -0.00061 0.09058 D50 -3.06612 0.00004 -0.00089 0.00097 0.00007 -3.06605 D51 3.11743 -0.00001 0.00024 0.00118 0.00142 3.11884 D52 -0.03988 0.00000 0.00138 0.00072 0.00210 -0.03778 D53 3.06743 -0.00003 0.00257 -0.00040 0.00216 3.06959 D54 -0.08071 -0.00003 0.00342 -0.00109 0.00233 -0.07837 D55 0.04175 0.00001 0.00036 -0.00017 0.00019 0.04193 D56 -3.10639 0.00000 0.00122 -0.00086 0.00036 -3.10604 D57 -3.13723 0.00000 -0.00304 -0.00108 -0.00412 -3.14135 D58 0.02000 -0.00002 -0.00417 -0.00063 -0.00480 0.01520 D59 -0.00692 -0.00000 0.00155 -0.00062 0.00093 -0.00599 D60 -3.13287 -0.00002 0.00042 -0.00017 0.00025 -3.13262 D61 3.14085 0.00002 0.00372 0.00129 0.00500 -3.13734 D62 0.00109 0.00001 0.00461 -0.00003 0.00458 0.00567 D63 0.01063 0.00002 -0.00091 0.00082 -0.00009 0.01054 D64 -3.12912 0.00002 -0.00002 -0.00050 -0.00051 -3.12964 D65 1.19881 -0.00001 -0.00510 -0.00039 -0.00547 1.19334 D66 -3.02636 -0.00003 -0.00600 -0.00052 -0.00655 -3.03290 D67 -0.91251 -0.00001 -0.00511 -0.00066 -0.00577 -0.91828 D68 -2.98705 0.00001 -0.00269 0.00034 -0.00232 -2.98937 D69 -0.92903 -0.00000 -0.00359 0.00020 -0.00341 -0.93244 D70 1.18482 0.00001 -0.00269 0.00007 -0.00263 1.18219 D71 -0.86932 0.00001 -0.00264 0.00052 -0.00210 -0.87143 D72 1.18870 -0.00001 -0.00355 0.00039 -0.00318 1.18551 D73 -2.98064 0.00001 -0.00265 0.00025 -0.00240 -2.98305 D74 1.80675 -0.00002 0.00166 0.00019 0.00184 1.80858 D75 -0.22351 0.00003 0.00156 0.00007 0.00162 -0.22189 D76 -2.34530 0.00002 0.00132 0.00056 0.00187 -2.34343 D77 -2.32345 -0.00005 0.00143 0.00073 0.00216 -2.32129 D78 1.92948 0.00001 0.00133 0.00061 0.00194 1.93142 D79 -0.19231 -0.00001 0.00109 0.00110 0.00219 -0.19011 D80 -0.26479 -0.00006 0.00165 0.00009 0.00174 -0.26305 D81 -2.29505 -0.00000 0.00155 -0.00003 0.00152 -2.29352 D82 1.86635 -0.00002 0.00131 0.00046 0.00177 1.86812 D83 -2.58265 0.00000 0.00116 0.00001 0.00117 -2.58149 D84 -0.50628 -0.00000 0.00158 -0.00004 0.00153 -0.50475 D85 1.54850 -0.00001 0.00208 0.00016 0.00222 1.55072 D86 1.60602 0.00004 0.00299 -0.00000 0.00299 1.60900 D87 -2.60080 0.00004 0.00341 -0.00006 0.00335 -2.59745 D88 -0.54602 0.00002 0.00391 0.00015 0.00404 -0.54198 D89 -0.51529 0.00001 0.00190 -0.00002 0.00187 -0.51343 D90 1.56108 0.00000 0.00232 -0.00007 0.00223 1.56331 D91 -2.66732 -0.00001 0.00281 0.00013 0.00292 -2.66441 D92 0.47382 -0.00000 -0.00369 -0.00007 -0.00377 0.47005 D93 -1.56609 0.00001 -0.00246 -0.00010 -0.00258 -1.56867 D94 2.65205 0.00000 -0.00243 -0.00055 -0.00298 2.64907 D95 2.47216 -0.00003 -0.00306 0.00003 -0.00306 2.46911 D96 0.43226 -0.00001 -0.00182 -0.00000 -0.00187 0.43039 D97 -1.63279 -0.00002 -0.00180 -0.00046 -0.00227 -1.63505 D98 -1.69762 -0.00000 -0.00320 -0.00036 -0.00357 -1.70119 D99 2.54566 0.00002 -0.00197 -0.00039 -0.00238 2.54327 D100 0.48061 0.00000 -0.00194 -0.00084 -0.00278 0.47783 D101 3.14067 -0.00000 -0.00137 -0.00079 -0.00217 3.13850 D102 -0.00915 -0.00000 -0.00201 -0.00051 -0.00251 -0.01167 D103 -0.00291 -0.00000 -0.00234 0.00063 -0.00171 -0.00462 D104 3.13045 0.00000 -0.00298 0.00092 -0.00205 3.12840 D105 -0.01826 -0.00001 0.00021 -0.00056 -0.00035 -0.01862 D106 3.13182 -0.00001 0.00086 -0.00086 0.00000 3.13183 D107 3.13035 -0.00000 -0.00071 0.00018 -0.00054 3.12981 D108 -0.00275 -0.00000 -0.00005 -0.00012 -0.00018 -0.00293 Item Value Threshold Converged? Maximum Force 0.000627 0.002500 YES RMS Force 0.000091 0.001667 YES Maximum Displacement 0.192314 0.010000 NO RMS Displacement 0.046304 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.875768 0.000000 3 P 2.765168 5.227547 0.000000 4 O 1.585273 1.693566 4.089644 0.000000 5 O 1.633805 3.743930 1.655172 2.562155 0.000000 6 O 3.995519 1.584367 6.511699 2.503820 4.942088 7 O 1.585652 4.042307 3.252143 2.483586 2.555077 8 O 3.156711 1.591932 5.605559 2.559054 4.410212 9 O 3.273449 5.319634 1.586409 4.606449 2.553608 10 O 4.070052 6.156523 1.590398 5.108020 2.558777 11 O 8.585904 6.862410 10.694758 7.069100 9.084718 12 O 7.335200 5.446626 9.130612 5.830518 7.509697 13 O 6.595830 4.483284 9.122911 5.070337 7.518663 14 O 1.497840 3.146434 3.141597 2.590785 2.556662 15 O 3.524715 1.472834 5.228203 2.623074 3.804633 16 O 3.101745 5.919863 1.487634 4.536615 2.555295 17 O 8.761335 6.081528 11.151015 7.237918 9.536079 18 O 11.878701 9.431734 14.550109 10.525483 13.039096 19 N 8.875380 6.603377 11.446196 7.372691 9.845963 20 N 10.162598 7.585767 12.741220 8.716663 11.173018 21 C 5.202612 2.641281 7.495871 3.661132 5.870724 22 C 7.942214 5.864404 10.415166 6.408913 8.798897 23 C 5.991540 3.844771 8.302938 4.408439 6.656424 24 C 8.346764 6.242336 10.588854 6.773179 8.942427 25 C 7.300471 5.079966 9.413455 5.723687 7.759418 26 C 9.153442 6.602664 11.677320 7.648910 10.074202 27 C 10.914560 8.498797 13.578404 9.518278 12.040103 28 C 9.618631 7.531666 12.267864 8.190658 10.713004 29 C 10.582483 8.408536 13.276371 9.196699 11.745601 30 H 2.127367 4.871384 2.766208 3.320359 2.591004 31 H 2.707758 2.147341 4.944662 2.649953 3.964792 32 H 4.551531 6.768826 2.141397 5.561655 3.081359 33 H 2.812453 4.699853 2.134440 4.131821 2.595604 34 H 8.315261 6.685905 10.246568 6.821712 8.647945 35 H 8.056442 6.075130 9.727829 6.575669 8.127442 36 H 10.526830 7.834156 13.046163 9.102129 11.492371 37 H 5.154976 2.712554 7.144972 3.679319 5.523494 38 H 5.914599 3.136984 8.244094 4.448459 6.662598 39 H 8.205857 6.428546 10.677527 6.731595 9.098076 40 H 5.543966 3.878703 7.755289 4.003184 6.125652 41 H 9.321939 7.070300 11.550269 7.739302 9.897247 42 H 7.684402 5.202961 9.776552 6.123975 8.132297 43 H 9.528653 7.701125 12.159599 8.140778 10.631931 44 H 11.256981 9.224721 13.978075 9.926793 12.482832 6 7 8 9 10 6 O 0.000000 7 O 4.750855 0.000000 8 O 2.476345 4.209248 0.000000 9 O 6.798031 4.153504 5.411034 0.000000 10 O 7.408118 4.584279 6.793269 2.465270 0.000000 11 O 5.451757 8.720918 7.906128 11.478560 11.157058 12 O 4.410019 7.860697 6.795257 9.790753 9.380875 13 O 2.900830 6.914795 5.113697 9.603933 9.936841 14 O 4.490160 2.648868 2.771558 2.899988 4.563693 15 O 2.621100 4.930313 2.654106 5.156877 5.847543 16 O 7.034626 2.831565 6.133307 2.658829 2.623833 17 O 4.774325 9.441911 6.620887 11.352164 11.825937 18 O 8.120194 12.292698 9.305525 14.640188 15.522005 19 N 5.058325 9.177957 7.008098 11.848279 12.266686 20 N 6.236731 10.690856 7.733453 12.886544 13.591393 21 C 1.453108 6.008593 3.704865 7.796064 8.176939 22 C 4.290876 8.177094 6.518883 10.958766 11.158318 23 C 2.413385 6.475378 4.873724 8.826069 8.947913 24 C 4.782495 8.683365 7.189391 11.190849 11.124450 25 C 3.792957 7.847480 6.203116 9.942217 9.872882 26 C 5.182108 9.675411 6.970771 11.921232 12.459065 27 C 7.113730 11.294099 8.494129 13.753146 14.519513 28 C 5.989702 9.757632 7.745620 12.691386 13.185265 29 C 6.930838 10.767460 8.444838 13.593404 14.247966 30 H 5.690139 0.989635 5.015898 3.808274 4.096243 31 H 3.323389 3.833539 0.986119 4.608765 6.217492 32 H 7.906570 4.770861 7.458472 3.286942 0.972498 33 H 6.198471 3.834471 4.582065 0.986117 3.303678 34 H 5.407977 8.503588 7.879469 11.070218 10.588633 35 H 5.130217 8.677876 7.439029 10.330350 9.873194 36 H 6.603493 11.179843 7.953472 13.088928 13.863509 37 H 2.093394 6.107803 4.053289 7.446091 7.639820 38 H 2.071983 6.802654 3.861985 8.375308 8.966659 39 H 4.859807 8.230884 7.043697 11.334158 11.450277 40 H 2.602362 5.848194 5.025303 8.453463 8.363042 41 H 5.634688 9.727384 7.976909 12.091816 12.050424 42 H 4.025338 8.404012 6.253711 10.150802 10.220532 43 H 6.146148 9.495932 7.945664 12.696614 13.089520 44 H 7.759153 11.331858 9.166742 14.316341 15.003959 11 12 13 14 15 11 O 0.000000 12 O 2.639110 0.000000 13 O 3.205197 3.550233 0.000000 14 O 9.587896 8.294958 7.249936 0.000000 15 O 7.321405 5.432901 5.292267 3.698330 0.000000 16 O 11.025349 9.762167 9.465560 3.577556 6.233788 17 O 4.340582 4.284273 3.025666 9.137252 6.355053 18 O 7.481825 8.543323 6.087592 11.995940 10.083098 19 N 3.585728 4.790197 2.354219 9.398666 7.305641 20 N 5.635477 6.340069 4.191992 10.399245 8.106708 21 C 4.568649 3.247810 2.405929 5.752371 3.019490 22 C 2.387637 3.622428 1.415960 8.652245 6.569452 23 C 3.104224 2.413870 1.428541 6.767462 4.377783 24 C 1.414816 2.468457 2.395836 9.170845 6.652338 25 C 2.427487 1.427418 2.373707 8.096482 5.275422 26 C 4.389666 4.980282 2.979927 9.528582 7.102407 27 C 6.296021 7.409418 4.919965 11.136163 9.179737 28 C 4.411209 6.021690 3.320943 10.110574 8.388455 29 C 5.671322 7.188160 4.471021 10.934397 9.249668 30 H 9.569207 8.650835 7.881270 2.995624 5.606584 31 H 8.741396 7.558278 6.030849 1.937847 2.980614 32 H 11.314606 9.639055 10.290933 5.220737 6.551274 33 H 11.127083 9.526491 9.038716 2.070615 4.673201 34 H 0.977025 1.978070 3.617294 9.383425 7.000803 35 H 3.163515 0.969519 4.297496 8.966154 5.867766 36 H 6.331848 6.730328 4.868110 10.669394 8.213235 37 H 4.906768 3.000960 3.347744 5.760888 2.568154 38 H 4.990111 3.824808 2.587934 6.238885 3.415791 39 H 2.336778 4.180336 2.066558 9.005449 7.261251 40 H 3.075831 2.452145 2.079540 6.520826 4.488931 41 H 2.078745 3.065886 3.236493 10.081901 7.372817 42 H 3.317946 2.091146 2.877582 8.323792 5.212299 43 H 4.226630 6.137697 3.444845 10.124398 8.658842 44 H 6.424027 8.128280 5.327677 11.597458 10.148917 16 17 18 19 20 16 O 0.000000 17 O 11.769004 0.000000 18 O 14.914584 4.569519 0.000000 19 N 11.785577 2.307545 4.061486 0.000000 20 N 13.214855 2.284092 2.286921 2.334705 0.000000 21 C 8.149108 3.669883 7.581777 4.362553 5.485116 22 C 10.734069 2.797693 5.527580 1.468609 3.693333 23 C 8.791177 3.385722 7.216633 3.475354 5.125461 24 C 11.031293 2.930032 6.417064 2.563991 4.401525 25 C 10.003648 2.948699 7.165398 3.461534 4.958566 26 C 12.165658 1.223328 3.591384 1.400039 1.378866 27 C 13.930263 3.619497 1.218510 2.846110 1.414447 28 C 12.474495 3.549315 3.576493 1.383280 2.675501 29 C 13.494300 4.070444 2.395981 2.408629 2.385911 30 H 1.984740 10.399278 13.279441 10.154559 11.677280 31 H 5.457292 7.598366 10.235825 7.971586 8.707838 32 H 2.667820 12.316328 16.020840 12.636852 14.085878 33 H 3.004262 10.754633 13.870765 11.231498 12.186918 34 H 10.639376 4.749804 8.281052 4.365750 6.318776 35 H 10.451444 4.416720 8.769048 5.237527 6.542622 36 H 13.609492 2.471142 2.482165 3.241176 1.014269 37 H 7.947674 4.261116 8.455529 5.229675 6.283070 38 H 8.940760 2.982843 6.821046 4.051929 4.735295 39 H 10.856738 3.842753 5.920552 2.052530 4.386154 40 H 8.146061 4.443094 8.113978 4.230488 6.097455 41 H 12.049789 2.694365 6.016391 2.635293 4.037053 42 H 10.481275 2.330823 6.833440 3.580516 4.556258 43 H 12.252531 4.385332 4.508623 2.081748 3.757226 44 H 14.106242 5.151991 2.704592 3.389504 3.376809 21 22 23 24 25 21 C 0.000000 22 C 3.578505 0.000000 23 C 1.512962 2.345593 0.000000 24 C 3.725725 1.546573 2.412678 0.000000 25 C 2.532276 2.433949 1.537833 1.548625 0.000000 26 C 4.307770 2.474662 3.804981 3.093205 3.589765 27 C 6.544479 4.311896 6.068637 5.243938 6.032753 28 C 5.522864 2.467090 4.619327 3.691634 4.755237 29 C 6.490017 3.731143 5.768703 4.863460 5.867204 30 H 6.916957 9.128624 7.395055 9.587963 8.727683 31 H 4.576077 7.443451 5.736622 8.091828 7.070874 32 H 8.665807 11.463193 9.303038 11.400970 10.210632 33 H 7.274461 10.422703 8.358902 10.757207 9.541602 34 H 4.475354 3.098656 3.110897 1.921607 2.309290 35 H 3.853405 4.236459 3.212264 2.909599 1.962249 36 H 5.789132 4.492849 5.634988 5.022477 5.382273 37 H 1.093353 4.370855 2.148520 4.170017 2.725958 38 H 1.093011 3.634259 2.148364 3.895904 2.841551 39 H 4.364718 1.094285 3.023201 2.144560 3.232583 40 H 2.148560 2.903253 1.098939 2.888703 2.160374 41 H 4.465037 2.203825 3.335471 1.096817 2.214817 42 H 2.608604 2.958160 2.180611 2.179911 1.090619 43 H 5.814114 2.579416 4.751517 3.841410 5.004106 44 H 7.431590 4.591945 6.677323 5.763935 6.841659 26 27 28 29 30 26 C 0.000000 27 C 2.518742 0.000000 28 C 2.419092 2.429839 0.000000 29 C 2.847184 1.455014 1.349353 0.000000 30 H 10.654621 12.283230 10.731495 11.747621 0.000000 31 H 7.956417 9.445170 8.679727 9.377247 4.513182 32 H 12.916543 14.984185 13.524967 14.633750 4.179649 33 H 11.280194 13.018408 12.036452 12.883550 3.663230 34 H 5.013683 7.099776 5.304350 6.562057 9.306110 35 H 5.238542 7.687458 6.512819 7.599404 9.445933 36 H 2.028784 2.072189 3.689690 3.306244 12.158390 37 H 5.082027 7.433688 6.463027 7.444219 6.937379 38 H 3.691453 5.867419 5.230940 6.023159 7.722958 39 H 3.338356 4.712826 2.462966 3.811952 9.161237 40 H 4.776575 6.937954 5.228689 6.467552 6.729051 41 H 2.868737 4.917732 3.734500 4.716596 10.637379 42 H 3.272716 5.789166 4.956607 5.891288 9.289509 43 H 3.359986 3.432185 1.084492 2.131289 10.446756 44 H 3.928723 2.187248 2.125500 1.081603 12.299406 31 32 33 34 35 31 H 0.000000 32 H 6.914196 0.000000 33 H 3.724167 4.108900 0.000000 34 H 8.668355 10.723836 10.789378 0.000000 35 H 8.201723 10.152265 10.094205 2.491704 0.000000 36 H 8.916728 14.409164 12.381033 6.931420 6.823950 37 H 4.801423 8.142138 7.025980 4.601165 3.465281 38 H 4.797618 9.522029 7.780740 5.024192 4.267747 39 H 7.921795 11.678221 10.817246 3.176477 4.866434 40 H 5.780254 8.624559 8.063397 2.920458 3.393319 41 H 8.906778 12.353378 11.647347 2.574569 3.185861 42 H 7.146912 10.640404 9.716827 3.243669 2.192946 43 H 8.837189 13.359420 12.071677 5.154737 6.724639 44 H 10.067079 15.364555 13.589907 7.353081 8.571950 36 37 38 39 40 36 H 0.000000 37 H 6.493902 0.000000 38 H 4.914533 1.791160 0.000000 39 H 5.284122 5.157853 4.565441 0.000000 40 H 6.671241 2.532689 3.052594 3.240587 0.000000 41 H 4.570219 4.852721 4.425923 2.820202 3.934333 42 H 4.790887 2.711096 2.537625 3.931893 3.035830 43 H 4.770916 6.756453 5.711223 2.101803 5.146353 44 H 4.219686 8.415033 7.004308 4.473139 7.293601 41 42 43 44 41 H 0.000000 42 H 2.394643 0.000000 43 H 4.066721 5.418432 0.000000 44 H 5.640921 6.931399 2.487919 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.864629 -0.620121 0.634795 2 15 0 -1.399576 -0.757023 -0.839930 3 15 0 -6.444154 0.228453 0.113131 4 8 0 -2.379087 -0.124604 0.388391 5 8 0 -4.822048 0.525638 -0.028461 6 8 0 0.026644 -0.405502 -0.246173 7 8 0 -4.045166 -0.451172 2.201049 8 8 0 -1.502239 -2.324465 -0.581407 9 8 0 -6.715617 -0.921743 -0.945194 10 8 0 -7.128910 1.481984 -0.586250 11 8 0 3.735728 3.341806 1.140199 12 8 0 2.034259 3.470673 -0.873080 13 8 0 2.658440 0.354098 0.708536 14 8 0 -4.181450 -1.948984 0.020570 15 8 0 -1.754999 -0.204465 -2.158108 16 8 0 -6.763173 0.000405 1.548148 17 8 0 4.570154 0.099907 -1.622856 18 8 0 7.781756 -2.811986 -0.178213 19 7 0 4.987744 0.018434 0.645127 20 7 0 6.163751 -1.340046 -0.845641 21 6 0 0.966326 0.406130 -1.001007 22 6 0 3.910667 0.967900 0.953722 23 6 0 1.798088 1.219723 -0.033903 24 6 0 3.937256 2.312724 0.190420 25 6 0 2.714783 2.221405 -0.755867 26 6 0 5.190275 -0.377241 -0.682477 27 6 0 6.954040 -1.976256 0.139924 28 6 0 5.697501 -0.572843 1.674739 29 6 0 6.645751 -1.513814 1.484605 30 1 0 -5.006368 -0.337795 2.407481 31 1 0 -2.445784 -2.607388 -0.535506 32 1 0 -7.461374 2.112443 0.075370 33 1 0 -6.019994 -1.616865 -0.872123 34 1 0 3.083927 3.946186 0.734665 35 1 0 2.375497 3.932650 -1.654170 36 1 0 6.325906 -1.629552 -1.804095 37 1 0 0.421497 1.070912 -1.676764 38 1 0 1.610121 -0.265160 -1.575090 39 1 0 4.017380 1.194915 2.018868 40 1 0 1.137257 1.770793 0.649686 41 1 0 4.879846 2.455432 -0.351952 42 1 0 3.021181 1.838284 -1.729924 43 1 0 5.436499 -0.214626 2.664527 44 1 0 7.186869 -1.947677 2.314557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3253670 0.0464391 0.0441021 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3636.4097839966 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17363814 A.U. after 11 cycles Convg = 0.6547D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000838181 RMS 0.000117979 Step number 42 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 1.40D-01 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00103 0.00246 0.00333 0.00417 0.00476 Eigenvalues --- 0.00554 0.01113 0.01212 0.01295 0.01871 Eigenvalues --- 0.02374 0.02495 0.02603 0.02606 0.02671 Eigenvalues --- 0.02792 0.02803 0.02825 0.03266 0.03367 Eigenvalues --- 0.03593 0.04164 0.04242 0.04581 0.05047 Eigenvalues --- 0.05283 0.05393 0.05471 0.05507 0.05705 Eigenvalues --- 0.05775 0.05930 0.06006 0.06579 0.06725 Eigenvalues --- 0.07187 0.07698 0.08326 0.08839 0.11307 Eigenvalues --- 0.11704 0.13329 0.13863 0.14332 0.14669 Eigenvalues --- 0.14993 0.15265 0.15659 0.15737 0.15847 Eigenvalues --- 0.15954 0.16003 0.16006 0.16045 0.16086 Eigenvalues --- 0.16244 0.16633 0.17043 0.17314 0.17430 Eigenvalues --- 0.18207 0.18456 0.19098 0.20662 0.21150 Eigenvalues --- 0.21520 0.21783 0.22141 0.22401 0.22451 Eigenvalues --- 0.22979 0.23573 0.23697 0.24478 0.24735 Eigenvalues --- 0.25048 0.25451 0.26808 0.28135 0.28472 Eigenvalues --- 0.30540 0.32095 0.33673 0.33834 0.34068 Eigenvalues --- 0.34316 0.34361 0.34902 0.36200 0.37692 Eigenvalues --- 0.38425 0.40579 0.42050 0.42789 0.46689 Eigenvalues --- 0.48486 0.48570 0.49094 0.50963 0.51320 Eigenvalues --- 0.51569 0.53258 0.55345 0.56693 0.58300 Eigenvalues --- 0.61073 0.61497 0.62709 0.66245 0.73666 Eigenvalues --- 0.77170 0.77313 0.78280 0.88814 0.91024 Eigenvalues --- 0.93427 0.93998 0.95083 0.96423 0.97372 Eigenvalues --- 0.98301 0.99918 1.00084 1.00860 1.01282 Eigenvalues --- 1.111491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.401 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.36606 0.12461 -0.24047 -0.55884 0.27414 DIIS coeff's: 0.12766 -0.01894 -0.08670 -0.05693 0.06342 DIIS coeff's: 0.03706 -0.04562 -0.01579 0.04205 -0.01563 DIIS coeff's: -0.02873 0.02313 0.00862 -0.00606 -0.00573 DIIS coeff's: 0.01045 0.00223 Cosine: 0.596 > 0.500 Length: 1.391 GDIIS step was calculated using 22 of the last 42 vectors. Iteration 1 RMS(Cart)= 0.03554554 RMS(Int)= 0.00015991 Iteration 2 RMS(Cart)= 0.00094859 RMS(Int)= 0.00001130 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00001129 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99573 0.00040 -0.00029 0.00018 -0.00011 2.99562 R2 3.08744 -0.00009 0.00064 0.00000 0.00064 3.08809 R3 2.99645 -0.00024 0.00001 -0.00029 -0.00027 2.99617 R4 2.83051 -0.00008 -0.00015 0.00006 -0.00010 2.83041 R5 3.20038 -0.00063 0.00182 0.00028 0.00211 3.20248 R6 2.99402 0.00050 -0.00076 0.00022 -0.00054 2.99347 R7 3.00832 0.00016 -0.00053 -0.00017 -0.00070 3.00762 R8 2.78325 -0.00001 0.00025 -0.00009 0.00016 2.78342 R9 3.12782 -0.00084 -0.00007 -0.00066 -0.00073 3.12709 R10 2.99788 -0.00017 0.00036 -0.00012 0.00024 2.99812 R11 3.00542 0.00000 0.00003 -0.00003 0.00000 3.00542 R12 2.81122 -0.00004 0.00026 -0.00006 0.00021 2.81143 R13 2.74598 -0.00003 0.00002 -0.00009 -0.00008 2.74590 R14 1.87014 0.00004 0.00057 0.00004 0.00061 1.87075 R15 1.86349 0.00031 0.00072 0.00029 0.00101 1.86451 R16 1.86349 -0.00050 -0.00025 -0.00032 -0.00057 1.86292 R17 1.83775 -0.00003 0.00024 -0.00010 0.00014 1.83790 R18 2.67362 -0.00002 -0.00013 0.00001 -0.00012 2.67350 R19 1.84631 -0.00001 0.00011 -0.00008 0.00003 1.84634 R20 2.69743 0.00018 -0.00030 0.00038 0.00008 2.69751 R21 1.83213 -0.00002 0.00016 -0.00003 0.00013 1.83226 R22 2.67578 -0.00005 -0.00033 -0.00001 -0.00033 2.67544 R23 2.69955 0.00007 0.00003 0.00011 0.00016 2.69971 R24 2.31176 0.00009 -0.00007 0.00010 0.00002 2.31178 R25 2.30265 0.00003 -0.00003 0.00004 0.00001 2.30266 R26 2.77527 0.00018 -0.00028 0.00040 0.00012 2.77539 R27 2.64569 -0.00015 0.00024 -0.00021 0.00003 2.64573 R28 2.61402 -0.00000 -0.00017 0.00003 -0.00014 2.61388 R29 2.60568 0.00001 -0.00004 -0.00002 -0.00006 2.60562 R30 2.67292 -0.00001 0.00006 -0.00004 0.00002 2.67294 R31 1.91669 -0.00001 0.00005 -0.00003 0.00002 1.91671 R32 2.85908 0.00001 0.00013 0.00011 0.00025 2.85933 R33 2.06614 -0.00000 -0.00001 -0.00002 -0.00004 2.06610 R34 2.06549 0.00002 -0.00009 0.00001 -0.00009 2.06541 R35 2.92260 -0.00003 0.00016 -0.00001 0.00013 2.92273 R36 2.06790 -0.00000 0.00013 -0.00006 0.00006 2.06796 R37 2.90608 -0.00004 -0.00016 0.00011 -0.00004 2.90604 R38 2.07669 -0.00001 -0.00008 0.00003 -0.00005 2.07664 R39 2.92648 -0.00003 0.00084 -0.00019 0.00063 2.92711 R40 2.07268 -0.00003 -0.00004 -0.00010 -0.00014 2.07254 R41 2.06097 -0.00002 -0.00004 0.00009 0.00005 2.06102 R42 2.74958 -0.00001 0.00008 -0.00007 0.00002 2.74959 R43 2.54991 0.00001 0.00001 0.00003 0.00004 2.54994 R44 2.04939 0.00000 0.00007 -0.00003 0.00004 2.04943 R45 2.04393 -0.00000 0.00004 -0.00003 0.00001 2.04394 A1 1.84091 0.00010 0.00016 -0.00009 0.00007 1.84098 A2 1.79971 0.00007 0.00055 0.00006 0.00062 1.80034 A3 1.99521 -0.00007 -0.00041 -0.00018 -0.00060 1.99461 A4 1.83335 -0.00026 0.00020 -0.00005 0.00017 1.83352 A5 1.90895 0.00011 -0.00002 -0.00005 -0.00008 1.90887 A6 2.06633 0.00004 -0.00039 0.00029 -0.00010 2.06623 A7 1.73755 0.00015 0.00118 0.00060 0.00178 1.73933 A8 1.78503 -0.00015 0.00009 -0.00001 0.00009 1.78512 A9 1.94922 -0.00001 -0.00103 -0.00039 -0.00142 1.94781 A10 1.78815 -0.00009 -0.00105 -0.00045 -0.00150 1.78665 A11 2.05941 0.00002 0.00029 -0.00009 0.00021 2.05962 A12 2.09344 0.00008 0.00060 0.00039 0.00100 2.09445 A13 1.81400 -0.00001 -0.00038 -0.00019 -0.00057 1.81343 A14 1.81607 0.00010 -0.00014 0.00003 -0.00011 1.81595 A15 1.89674 -0.00018 0.00085 0.00024 0.00108 1.89783 A16 1.77666 -0.00016 0.00084 0.00024 0.00108 1.77775 A17 2.08942 0.00004 -0.00074 -0.00026 -0.00099 2.08843 A18 2.04058 0.00020 -0.00043 -0.00005 -0.00047 2.04011 A19 2.13885 -0.00030 -0.00047 0.00042 -0.00005 2.13880 A20 1.99726 -0.00058 0.00207 0.00003 0.00210 1.99937 A21 2.10758 -0.00003 0.00163 0.00051 0.00215 2.10972 A22 1.90586 -0.00003 0.00093 0.00003 0.00096 1.90682 A23 1.93024 -0.00005 -0.00098 0.00061 -0.00037 1.92987 A24 1.91871 -0.00013 0.00054 0.00029 0.00083 1.91954 A25 1.93798 0.00010 -0.00080 0.00057 -0.00023 1.93775 A26 1.84038 -0.00005 -0.00042 0.00008 -0.00034 1.84003 A27 1.89166 -0.00003 -0.00016 0.00012 -0.00004 1.89162 A28 1.93900 -0.00004 0.00020 0.00002 0.00033 1.93933 A29 2.08067 -0.00006 -0.00014 -0.00006 -0.00020 2.08047 A30 2.09007 0.00002 0.00025 -0.00005 0.00019 2.09026 A31 2.10690 0.00004 -0.00001 0.00000 -0.00001 2.10689 A32 2.24731 -0.00002 0.00002 -0.00004 -0.00003 2.24728 A33 2.00865 0.00001 0.00003 -0.00001 0.00002 2.00867 A34 2.02721 0.00001 -0.00003 0.00005 0.00002 2.02723 A35 1.90056 0.00009 0.00121 0.00069 0.00190 1.90246 A36 1.91604 -0.00003 0.00044 0.00012 0.00056 1.91660 A37 1.88672 -0.00004 -0.00168 -0.00074 -0.00242 1.88429 A38 1.91990 -0.00002 0.00044 -0.00007 0.00036 1.92026 A39 1.92004 -0.00001 -0.00061 -0.00003 -0.00064 1.91940 A40 1.92017 0.00001 0.00018 0.00003 0.00021 1.92039 A41 1.90917 -0.00007 -0.00018 -0.00016 -0.00035 1.90882 A42 1.88250 0.00003 0.00008 0.00008 0.00020 1.88271 A43 1.92274 0.00002 0.00041 -0.00013 0.00027 1.92301 A44 2.03293 -0.00001 -0.00000 -0.00006 -0.00008 2.03285 A45 1.84121 0.00002 0.00021 -0.00005 0.00017 1.84138 A46 1.87374 0.00001 -0.00049 0.00030 -0.00019 1.87355 A47 1.91501 -0.00001 -0.00072 0.00001 -0.00072 1.91429 A48 1.85426 0.00001 0.00009 0.00026 0.00040 1.85466 A49 1.92062 -0.00001 0.00009 -0.00013 -0.00006 1.92056 A50 1.95831 -0.00000 -0.00051 0.00004 -0.00050 1.95781 A51 1.91419 0.00002 0.00061 0.00021 0.00083 1.91503 A52 1.90060 -0.00001 0.00044 -0.00040 0.00003 1.90063 A53 1.87414 0.00003 0.00020 0.00013 0.00034 1.87447 A54 1.91841 -0.00003 0.00005 -0.00013 -0.00009 1.91832 A55 1.93878 -0.00001 -0.00009 -0.00015 -0.00024 1.93854 A56 1.80980 0.00001 -0.00009 0.00020 0.00013 1.80993 A57 1.95193 0.00001 -0.00023 0.00021 -0.00003 1.95189 A58 1.96482 -0.00001 0.00016 -0.00022 -0.00007 1.96474 A59 1.90120 0.00005 -0.00077 0.00030 -0.00049 1.90071 A60 1.95510 -0.00003 0.00040 -0.00025 0.00013 1.95523 A61 1.94770 0.00000 -0.00005 -0.00018 -0.00022 1.94748 A62 1.79476 0.00000 0.00016 0.00014 0.00034 1.79510 A63 1.93686 -0.00001 -0.00012 0.00020 0.00007 1.93693 A64 1.92270 -0.00001 0.00039 -0.00018 0.00021 1.92291 A65 2.14763 -0.00003 0.00004 -0.00010 -0.00006 2.14756 A66 2.14036 0.00002 -0.00002 0.00004 0.00002 2.14038 A67 1.99509 0.00002 -0.00001 0.00006 0.00005 1.99515 A68 2.10147 -0.00001 0.00001 -0.00004 -0.00002 2.10144 A69 2.21831 0.00000 0.00002 0.00003 0.00005 2.21835 A70 1.96341 0.00000 -0.00003 0.00001 -0.00002 1.96339 A71 2.15769 -0.00002 0.00005 -0.00004 0.00001 2.15769 A72 1.99836 0.00002 -0.00002 0.00006 0.00003 1.99839 A73 2.12712 0.00000 -0.00002 -0.00002 -0.00004 2.12708 A74 2.09527 -0.00001 0.00000 0.00000 0.00000 2.09527 A75 2.06651 0.00001 -0.00008 0.00005 -0.00003 2.06648 A76 2.12138 -0.00000 0.00007 -0.00005 0.00003 2.12140 D1 -1.77258 -0.00011 -0.00323 0.00068 -0.00256 -1.77513 D2 2.59179 0.00011 -0.00375 0.00074 -0.00300 2.58879 D3 0.32511 0.00005 -0.00340 0.00044 -0.00296 0.32216 D4 -3.13617 -0.00002 0.00723 0.00081 0.00806 -3.12810 D5 -1.24151 -0.00001 0.00803 0.00082 0.00884 -1.23267 D6 0.99351 -0.00006 0.00768 0.00111 0.00878 1.00229 D7 2.70162 0.00018 -0.00767 0.00042 -0.00725 2.69438 D8 0.77717 0.00014 -0.00813 0.00051 -0.00762 0.76956 D9 -1.35903 0.00018 -0.00801 0.00043 -0.00758 -1.36661 D10 -2.74073 0.00014 0.00368 0.00137 0.00505 -2.73568 D11 -0.90648 0.00005 0.00291 0.00106 0.00398 -0.90250 D12 1.35395 0.00004 0.00311 0.00130 0.00442 1.35837 D13 -2.14082 -0.00003 0.01951 0.00830 0.02781 -2.11301 D14 2.31067 0.00011 0.01932 0.00825 0.02758 2.33824 D15 -0.03043 0.00007 0.01922 0.00821 0.02743 -0.00300 D16 0.91908 -0.00012 -0.00347 -0.00219 -0.00566 0.91342 D17 2.71375 -0.00003 -0.00248 -0.00168 -0.00416 2.70959 D18 -1.24815 -0.00003 -0.00258 -0.00193 -0.00451 -1.25266 D19 -1.29930 -0.00004 -0.00613 0.00024 -0.00588 -1.30519 D20 3.13011 0.00010 -0.00686 0.00003 -0.00683 3.12327 D21 0.94401 -0.00010 -0.00674 -0.00005 -0.00680 0.93722 D22 0.79259 -0.00007 -0.00213 -0.00072 -0.00285 0.78975 D23 2.67584 -0.00001 -0.00213 -0.00067 -0.00278 2.67306 D24 -1.32678 0.00015 -0.00246 -0.00071 -0.00318 -1.32996 D25 -1.78184 -0.00003 -0.00967 -0.00301 -0.01269 -1.79453 D26 2.61970 0.00000 -0.00951 -0.00290 -0.01240 2.60730 D27 0.30940 -0.00006 -0.00895 -0.00272 -0.01167 0.29773 D28 2.57994 -0.00014 -0.02745 -0.01520 -0.04264 2.53729 D29 0.47709 -0.00016 -0.02900 -0.01561 -0.04461 0.43248 D30 -1.61763 -0.00013 -0.02846 -0.01527 -0.04373 -1.66136 D31 -2.35816 -0.00003 0.00588 0.00010 0.00598 -2.35219 D32 -0.40055 -0.00002 0.00591 0.00035 0.00627 -0.39428 D33 1.78569 -0.00005 0.00608 -0.00015 0.00594 1.79163 D34 -2.66132 0.00005 -0.00717 0.00002 -0.00713 -2.66845 D35 1.64829 0.00004 -0.00711 -0.00019 -0.00732 1.64097 D36 -0.51683 0.00007 -0.00790 0.00037 -0.00753 -0.52436 D37 -2.32838 0.00001 0.00000 0.00070 0.00070 -2.32769 D38 -0.10155 -0.00002 -0.00006 0.00058 0.00051 -0.10105 D39 1.93850 0.00002 -0.00037 0.00091 0.00054 1.93904 D40 2.50941 0.00000 -0.00162 -0.00096 -0.00258 2.50683 D41 0.38877 0.00001 -0.00066 -0.00117 -0.00181 0.38697 D42 -1.66604 0.00002 -0.00127 -0.00077 -0.00204 -1.66808 D43 1.17056 -0.00002 -0.00050 0.00047 -0.00001 1.17055 D44 -0.96890 0.00001 -0.00046 0.00053 0.00006 -0.96884 D45 -3.04485 -0.00002 0.00001 0.00022 0.00022 -3.04462 D46 -1.85882 0.00003 -0.00140 0.00160 0.00022 -1.85860 D47 2.28491 0.00005 -0.00136 0.00166 0.00029 2.28519 D48 0.20896 0.00002 -0.00089 0.00135 0.00045 0.20941 D49 0.09058 0.00003 -0.00039 0.00103 0.00063 0.09120 D50 -3.06605 0.00003 0.00015 0.00097 0.00112 -3.06493 D51 3.11884 -0.00001 0.00053 -0.00012 0.00041 3.11925 D52 -0.03778 -0.00001 0.00107 -0.00017 0.00090 -0.03688 D53 3.06959 -0.00004 0.00104 -0.00112 -0.00008 3.06951 D54 -0.07837 -0.00005 0.00113 -0.00116 -0.00004 -0.07842 D55 0.04193 0.00000 0.00013 0.00003 0.00016 0.04209 D56 -3.10604 -0.00000 0.00022 -0.00001 0.00020 -3.10583 D57 -3.14135 0.00001 -0.00202 -0.00019 -0.00222 3.13961 D58 0.01520 0.00001 -0.00257 -0.00014 -0.00271 0.01249 D59 -0.00599 -0.00002 0.00052 -0.00009 0.00043 -0.00556 D60 -3.13262 -0.00001 -0.00002 -0.00003 -0.00006 -3.13268 D61 -3.13734 -0.00003 0.00244 -0.00057 0.00188 -3.13546 D62 0.00567 -0.00000 0.00252 0.00053 0.00304 0.00871 D63 0.01054 -0.00001 -0.00012 -0.00068 -0.00080 0.00975 D64 -3.12964 0.00002 -0.00005 0.00042 0.00037 -3.12927 D65 1.19334 -0.00001 -0.00407 -0.00043 -0.00452 1.18882 D66 -3.03290 -0.00001 -0.00475 -0.00007 -0.00480 -3.03771 D67 -0.91828 -0.00001 -0.00411 -0.00041 -0.00452 -0.92280 D68 -2.98937 0.00000 -0.00251 0.00010 -0.00242 -2.99180 D69 -0.93244 -0.00000 -0.00319 0.00046 -0.00271 -0.93514 D70 1.18219 0.00001 -0.00255 0.00013 -0.00242 1.17977 D71 -0.87143 -0.00000 -0.00239 0.00008 -0.00234 -0.87376 D72 1.18551 -0.00000 -0.00307 0.00043 -0.00262 1.18289 D73 -2.98305 0.00000 -0.00244 0.00010 -0.00234 -2.98538 D74 1.80858 0.00001 0.00094 0.00022 0.00117 1.80976 D75 -0.22189 0.00003 0.00084 0.00022 0.00106 -0.22083 D76 -2.34343 0.00003 0.00083 0.00025 0.00108 -2.34234 D77 -2.32129 -0.00006 0.00077 0.00005 0.00082 -2.32047 D78 1.93142 -0.00004 0.00067 0.00004 0.00071 1.93213 D79 -0.19011 -0.00004 0.00066 0.00007 0.00073 -0.18938 D80 -0.26305 -0.00003 0.00068 0.00017 0.00085 -0.26221 D81 -2.29352 -0.00001 0.00058 0.00017 0.00074 -2.29279 D82 1.86812 -0.00001 0.00056 0.00020 0.00076 1.86888 D83 -2.58149 0.00002 0.00101 0.00131 0.00232 -2.57917 D84 -0.50475 0.00001 0.00120 0.00123 0.00242 -0.50233 D85 1.55072 -0.00001 0.00169 0.00120 0.00289 1.55360 D86 1.60900 0.00003 0.00213 0.00111 0.00323 1.61224 D87 -2.59745 0.00002 0.00231 0.00103 0.00334 -2.59411 D88 -0.54198 0.00001 0.00280 0.00099 0.00380 -0.53818 D89 -0.51343 0.00001 0.00139 0.00109 0.00249 -0.51094 D90 1.56331 -0.00000 0.00158 0.00101 0.00259 1.56590 D91 -2.66441 -0.00002 0.00207 0.00098 0.00306 -2.66135 D92 0.47005 -0.00001 -0.00205 -0.00075 -0.00280 0.46725 D93 -1.56867 -0.00005 -0.00141 -0.00108 -0.00248 -1.57115 D94 2.64907 -0.00003 -0.00153 -0.00130 -0.00284 2.64623 D95 2.46911 0.00002 -0.00184 -0.00055 -0.00238 2.46673 D96 0.43039 -0.00002 -0.00120 -0.00087 -0.00206 0.42833 D97 -1.63505 -0.00000 -0.00132 -0.00110 -0.00242 -1.63747 D98 -1.70119 0.00003 -0.00209 -0.00029 -0.00238 -1.70357 D99 2.54327 -0.00001 -0.00144 -0.00062 -0.00205 2.54122 D100 0.47783 0.00000 -0.00157 -0.00084 -0.00241 0.47542 D101 3.13850 0.00003 -0.00093 0.00056 -0.00036 3.13814 D102 -0.01167 0.00004 -0.00109 0.00096 -0.00014 -0.01180 D103 -0.00462 -0.00001 -0.00100 -0.00062 -0.00163 -0.00624 D104 3.12840 0.00001 -0.00117 -0.00023 -0.00140 3.12700 D105 -0.01862 0.00001 -0.00014 0.00040 0.00026 -0.01836 D106 3.13183 -0.00001 0.00003 -0.00001 0.00002 3.13185 D107 3.12981 0.00001 -0.00024 0.00045 0.00021 3.13002 D108 -0.00293 0.00000 -0.00006 0.00004 -0.00002 -0.00296 Item Value Threshold Converged? Maximum Force 0.000838 0.002500 YES RMS Force 0.000118 0.001667 YES Maximum Displacement 0.145471 0.010000 NO RMS Displacement 0.035702 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.876663 0.000000 3 P 2.767000 5.233567 0.000000 4 O 1.585215 1.694681 4.090513 0.000000 5 O 1.634147 3.746566 1.654786 2.562451 0.000000 6 O 3.996589 1.584079 6.516817 2.506357 4.946277 7 O 1.585506 4.042856 3.248592 2.484041 2.555399 8 O 3.155541 1.591561 5.610034 2.559750 4.409934 9 O 3.278856 5.333080 1.586535 4.613409 2.552833 10 O 4.071008 6.162825 1.590400 5.107360 2.558358 11 O 8.529663 6.849375 10.614566 7.021183 9.012823 12 O 7.287161 5.429862 9.065344 5.788628 7.449064 13 O 6.564789 4.480716 9.085836 5.038985 7.481791 14 O 1.497789 3.145530 3.149049 2.590195 2.556836 15 O 3.526430 1.472921 5.237295 2.622841 3.808154 16 O 3.101753 5.921894 1.487743 4.534667 2.556047 17 O 8.753637 6.091679 11.146476 7.223609 9.525618 18 O 11.878855 9.448591 14.556569 10.515709 13.036471 19 N 8.850337 6.607400 11.415549 7.345484 9.814114 20 N 10.157654 7.598857 12.741032 8.703370 11.165362 21 C 5.194596 2.642598 7.490255 3.651046 5.862600 22 C 7.904827 5.860921 10.367071 6.372824 8.752706 23 C 5.956647 3.834944 8.261301 4.374087 6.615324 24 C 8.304586 6.234960 10.532347 6.733994 8.889218 25 C 7.264652 5.071661 9.367648 5.689419 7.714868 26 C 9.141659 6.612318 11.666574 7.631161 10.058410 27 C 10.908112 8.512640 13.574846 9.504045 12.029764 28 C 9.591639 7.536000 12.233517 8.162359 10.678404 29 C 10.564304 8.417385 13.254801 9.174507 11.721150 30 H 2.128134 4.872525 2.759801 3.320036 2.589156 31 H 2.703080 2.147140 4.947219 2.647660 3.961354 32 H 4.555093 6.778216 2.141299 5.564561 3.086738 33 H 2.819438 4.713741 2.134909 4.140794 2.594243 34 H 8.251103 6.665341 10.156344 6.767515 8.567028 35 H 8.017715 6.065714 9.673167 6.542332 8.077015 36 H 10.529833 7.850243 13.058374 9.094459 11.494551 37 H 5.144620 2.705338 7.137332 3.668660 5.514008 38 H 5.925324 3.156127 8.261759 4.453230 6.674494 39 H 8.158565 6.421553 10.613983 6.689000 9.039646 40 H 5.489891 3.856641 7.688653 3.953395 6.062353 41 H 9.284465 7.065648 11.500130 7.703446 9.849310 42 H 7.662466 5.201845 9.750460 6.100451 8.104476 43 H 9.492056 7.701271 12.110525 8.106256 10.585862 44 H 11.237001 9.233174 13.953170 9.903605 12.455902 6 7 8 9 10 6 O 0.000000 7 O 4.751686 0.000000 8 O 2.474341 4.207777 0.000000 9 O 6.810335 4.152796 5.423458 0.000000 10 O 7.413485 4.579375 6.798484 2.466455 0.000000 11 O 5.457047 8.650983 7.912057 11.423776 11.062398 12 O 4.413882 7.807596 6.791408 9.743218 9.304803 13 O 2.899510 6.870011 5.131362 9.590462 9.893126 14 O 4.488178 2.648620 2.768248 2.912222 4.571127 15 O 2.621086 4.931526 2.654621 5.173506 5.857943 16 O 7.034938 2.825410 6.133799 2.658272 2.623548 17 O 4.766467 9.417511 6.653497 11.376260 11.816374 18 O 8.109892 12.268947 9.352228 14.684200 15.522422 19 N 5.053204 9.133351 7.037652 11.848101 12.227709 20 N 6.225977 10.664796 7.773744 12.920072 13.585655 21 C 1.453068 5.996060 3.714433 7.804160 8.169492 22 C 4.289621 8.122907 6.537931 10.937952 11.100912 23 C 2.415095 6.432940 4.879470 8.803263 8.900148 24 C 4.783291 8.627130 7.202249 11.160146 11.057014 25 C 3.794086 7.802491 6.211260 9.917574 9.818657 26 C 5.173944 9.644568 7.005797 11.941407 12.442060 27 C 7.104357 11.264620 8.537129 13.785295 14.509224 28 C 5.984514 9.708608 7.777098 12.689522 13.141718 29 C 6.923544 10.725887 8.482488 13.606590 14.217906 30 H 5.691053 0.989958 5.016571 3.804930 4.087544 31 H 3.321259 3.827896 0.986654 4.619891 6.221363 32 H 7.915545 4.767767 7.465113 3.285256 0.972573 33 H 6.211520 3.836979 4.595589 0.985814 3.304170 34 H 5.410480 8.428717 7.875362 11.002967 10.483532 35 H 5.136835 8.632916 7.441795 10.293849 9.807771 36 H 6.591474 11.161970 7.996063 13.135317 13.871659 37 H 2.093746 6.097519 4.049906 7.447148 7.631814 38 H 2.070148 6.803638 3.892444 8.411448 8.982760 39 H 4.860708 8.165129 7.059260 11.298658 11.375667 40 H 2.607266 5.789824 5.017113 8.403604 8.289097 41 H 5.633196 9.674530 7.993595 12.069222 11.989335 42 H 4.024070 8.372178 6.269011 10.146420 10.187932 43 H 6.143258 9.436869 7.971888 12.679339 13.029965 44 H 7.752223 11.287349 9.204381 14.327139 14.969904 11 12 13 14 15 11 O 0.000000 12 O 2.638642 0.000000 13 O 3.206151 3.549654 0.000000 14 O 9.549637 8.257766 7.235850 0.000000 15 O 7.304051 5.409793 5.291366 3.699395 0.000000 16 O 10.933929 9.691536 9.416851 3.583287 6.239204 17 O 4.339813 4.285667 3.025292 9.149802 6.373375 18 O 7.481396 8.544416 6.087175 12.024763 10.111079 19 N 3.585691 4.790726 2.353840 9.396420 7.314486 20 N 5.635445 6.341446 4.190934 10.419432 8.129875 21 C 4.570434 3.248939 2.405493 5.749898 3.021949 22 C 2.387942 3.622108 1.415784 8.634992 6.567429 23 C 3.106279 2.413462 1.428625 6.744809 4.366740 24 C 1.414753 2.468885 2.395933 9.147017 6.644223 25 C 2.427644 1.427461 2.374110 8.074630 5.265534 26 C 4.389323 4.981453 2.979345 9.539546 7.119842 27 C 6.295711 7.410401 4.919501 11.156919 9.203155 28 C 4.411371 6.021935 3.320537 10.108313 8.397734 29 C 5.671357 7.188705 4.470538 10.942850 9.265604 30 H 9.488327 8.588925 7.833341 2.999294 5.608120 31 H 8.735244 7.544714 6.041169 1.931905 2.982913 32 H 11.213557 9.562809 10.243011 5.228694 6.565245 33 H 11.086079 9.488060 9.034363 2.084495 4.688275 34 H 0.977041 1.976030 3.614710 9.334954 6.974344 35 H 3.157247 0.969588 4.297558 8.938296 5.853581 36 H 6.331672 6.731980 4.867053 10.697557 8.241318 37 H 4.909875 3.003918 3.347771 5.750806 2.558293 38 H 4.988848 3.824331 2.587656 6.259652 3.441240 39 H 2.336917 4.179148 2.066621 8.979128 7.254149 40 H 3.080115 2.450875 2.079553 6.478034 4.462084 41 H 2.078468 3.067232 3.236138 10.063986 7.368993 42 H 3.317653 2.091051 2.879456 8.315818 5.212520 43 H 4.227159 6.137555 3.444617 10.111991 8.662044 44 H 6.424205 8.128698 5.327236 11.604947 10.164266 16 17 18 19 20 16 O 0.000000 17 O 11.750664 0.000000 18 O 14.902591 4.569507 0.000000 19 N 11.739534 2.307532 4.061483 0.000000 20 N 13.198027 2.284086 2.286920 2.334734 0.000000 21 C 8.136847 3.665403 7.577298 4.359928 5.479738 22 C 10.672475 2.797467 5.527651 1.468673 3.693281 23 C 8.741604 3.384534 7.215765 3.475060 5.124001 24 C 10.963150 2.929364 6.416890 2.564045 4.401637 25 C 9.949297 2.949231 7.166127 3.462336 4.959321 26 C 12.139706 1.223341 3.591342 1.400058 1.378834 27 C 13.908888 3.619490 1.218516 2.846105 1.414458 28 C 12.423082 3.549244 3.576540 1.383207 2.675502 29 C 13.454686 4.070401 2.396019 2.408585 2.385908 30 H 1.976330 10.374242 13.257029 10.106744 11.651677 31 H 5.455714 7.631743 10.287747 7.996979 8.750975 32 H 2.665558 12.300968 16.010191 12.589829 14.071351 33 H 3.005289 10.785767 13.924220 11.242132 12.228978 34 H 10.540026 4.748961 8.280746 4.364832 6.318734 35 H 10.390802 4.419484 8.770229 5.237157 6.544664 36 H 13.605080 2.471158 2.482173 3.241216 1.014279 37 H 7.936006 4.258610 8.452465 5.228591 6.279520 38 H 8.948964 2.975645 6.815180 4.047598 4.727900 39 H 10.778636 3.842593 5.920965 2.052736 4.386411 40 H 8.073597 4.442317 8.113749 4.231019 6.096604 41 H 11.987051 2.692901 6.015881 2.635180 4.037087 42 H 10.446016 2.333287 6.836042 3.583143 4.558929 43 H 12.186036 4.385295 4.508674 2.081720 3.757244 44 H 14.062427 5.151954 2.704623 3.389468 3.376798 21 22 23 24 25 21 C 0.000000 22 C 3.577450 0.000000 23 C 1.513092 2.345782 0.000000 24 C 3.725129 1.546643 2.413250 0.000000 25 C 2.531938 2.434396 1.537810 1.548960 0.000000 26 C 4.303502 2.474587 3.803981 3.093000 3.590522 27 C 6.540283 4.311965 6.067841 5.243839 6.033509 28 C 5.520431 2.467219 4.619145 3.691829 4.755966 29 C 6.486760 3.731262 5.768242 4.863598 5.867969 30 H 6.903459 9.069194 7.348481 9.524500 8.676871 31 H 4.583434 7.454712 5.734670 8.096272 7.071932 32 H 8.659963 11.399243 9.254368 11.328055 10.154338 33 H 7.285483 10.413141 8.343532 10.737769 9.525394 34 H 4.474321 3.096861 3.109179 1.921326 2.307549 35 H 3.857900 4.234710 3.213355 2.906703 1.962310 36 H 5.783125 4.492763 5.633280 5.022475 5.382959 37 H 1.093334 4.370988 2.148882 4.171062 2.726991 38 H 1.092966 3.631662 2.147984 3.892511 2.839336 39 H 4.364680 1.094318 3.023786 2.144501 3.232673 40 H 2.149260 2.904353 1.098913 2.890667 2.160359 41 H 4.462892 2.203808 3.335332 1.096743 2.215006 42 H 2.607048 2.960006 2.180664 2.180379 1.090647 43 H 5.812765 2.579647 4.751788 3.841830 5.004830 44 H 7.428603 4.592111 6.676995 5.764174 6.842436 26 27 28 29 30 26 C 0.000000 27 C 2.518706 0.000000 28 C 2.419036 2.429865 0.000000 29 C 2.847127 1.455022 1.349372 0.000000 30 H 10.622773 12.253844 10.678871 11.703997 0.000000 31 H 7.991266 9.490744 8.706943 9.413758 4.510502 32 H 12.892085 14.963539 13.471590 14.592898 4.171367 33 H 11.309107 13.060519 12.046752 12.908468 3.664220 34 H 5.013088 7.099385 5.303549 6.561553 9.219293 35 H 5.240103 7.688303 6.511687 7.598963 9.392400 36 H 2.028777 2.072219 3.689703 3.306260 12.142360 37 H 5.079629 7.430988 6.461884 7.442307 6.925409 38 H 3.684977 5.861709 5.227144 6.018576 7.725003 39 H 3.338450 4.713220 2.463442 3.812445 9.088225 40 H 4.776193 6.937848 5.229439 6.467948 6.664296 41 H 2.868104 4.917360 3.734722 4.716708 10.577718 42 H 3.275450 5.791836 4.959133 5.893940 9.253856 43 H 3.359972 3.432216 1.084511 2.131301 10.382190 44 H 3.928671 2.187241 2.125537 1.081608 12.252386 31 32 33 34 35 31 H 0.000000 32 H 6.918470 0.000000 33 H 3.736658 4.108101 0.000000 34 H 8.651270 10.613920 10.735526 0.000000 35 H 8.196355 10.086321 10.066236 2.485016 0.000000 36 H 8.964968 14.408793 12.434509 6.931502 6.826979 37 H 4.796560 8.138705 7.027681 4.601870 3.472854 38 H 4.829273 9.537193 7.819892 5.020785 4.270554 39 H 7.927175 11.595711 10.794896 3.174132 4.862837 40 H 5.760544 8.550938 8.022146 2.919819 3.393029 41 H 8.916863 12.285986 11.635859 2.576277 3.183573 42 H 7.158653 10.605761 9.719112 3.242097 2.194369 43 H 8.856451 13.289542 12.067899 5.153817 6.722475 44 H 10.103427 15.318660 13.613277 7.352651 8.571083 36 37 38 39 40 36 H 0.000000 37 H 6.489704 0.000000 38 H 4.906414 1.791241 0.000000 39 H 5.284325 5.158610 4.564002 0.000000 40 H 6.670004 2.532826 3.052860 3.242332 0.000000 41 H 4.570038 4.852600 4.420287 2.820348 3.935811 42 H 4.793361 2.710333 2.534381 3.933273 3.035380 43 H 4.770945 6.756129 5.708677 2.102414 5.147687 44 H 4.219692 8.413248 7.000167 4.473711 7.294183 41 42 43 44 41 H 0.000000 42 H 2.394604 0.000000 43 H 4.067315 5.420795 0.000000 44 H 5.641220 6.934040 2.487940 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.849448 -0.631376 0.627097 2 15 0 -1.399372 -0.791187 -0.871828 3 15 0 -6.426253 0.253046 0.143194 4 8 0 -2.361767 -0.149741 0.366835 5 8 0 -4.802603 0.525824 -0.023148 6 8 0 0.036741 -0.461642 -0.290205 7 8 0 -4.012932 -0.466228 2.195482 8 8 0 -1.519194 -2.357618 -0.616865 9 8 0 -6.731384 -0.888648 -0.915354 10 8 0 -7.102503 1.520526 -0.539119 11 8 0 3.679998 3.344738 1.130184 12 8 0 1.993435 3.448112 -0.896452 13 8 0 2.642348 0.342467 0.695380 14 8 0 -4.184916 -1.955035 0.011663 15 8 0 -1.759590 -0.228986 -2.184713 16 8 0 -6.727229 0.022624 1.581839 17 8 0 4.579487 0.107323 -1.616458 18 8 0 7.811806 -2.762618 -0.134587 19 7 0 4.975706 0.035185 0.655658 20 7 0 6.181366 -1.313129 -0.820627 21 6 0 0.970096 0.367596 -1.033590 22 6 0 3.884206 0.972265 0.951476 23 6 0 1.778691 1.195031 -0.058412 24 6 0 3.902080 2.315598 0.185157 25 6 0 2.689285 2.207936 -0.772347 26 6 0 5.195810 -0.360820 -0.669067 27 6 0 6.970809 -1.936533 0.173777 28 6 0 5.682357 -0.545457 1.693330 29 6 0 6.643636 -1.475374 1.514440 30 1 0 -4.970264 -0.337375 2.412115 31 1 0 -2.466301 -2.628039 -0.559022 32 1 0 -7.424597 2.147334 0.131154 33 1 0 -6.044344 -1.593310 -0.858280 34 1 0 3.020779 3.937234 0.719103 35 1 0 2.340351 3.917199 -1.670859 36 1 0 6.356187 -1.602717 -1.776837 37 1 0 0.421636 1.022853 -1.715654 38 1 0 1.630999 -0.293434 -1.600000 39 1 0 3.977711 1.203238 2.017047 40 1 0 1.102736 1.738153 0.616653 41 1 0 4.847819 2.468031 -0.348872 42 1 0 3.009298 1.828542 -1.743512 43 1 0 5.407406 -0.188476 2.679804 44 1 0 7.181770 -1.901094 2.350532 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3253295 0.0465727 0.0442691 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3637.9792001877 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17364852 A.U. after 11 cycles Convg = 0.3941D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001057983 RMS 0.000141684 Step number 43 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.54D+00 RLast= 9.88D-02 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00066 0.00246 0.00333 0.00438 0.00460 Eigenvalues --- 0.00558 0.01047 0.01202 0.01283 0.01806 Eigenvalues --- 0.02327 0.02495 0.02603 0.02606 0.02674 Eigenvalues --- 0.02790 0.02805 0.02870 0.03124 0.03368 Eigenvalues --- 0.03587 0.04236 0.04277 0.04559 0.05082 Eigenvalues --- 0.05264 0.05388 0.05460 0.05506 0.05708 Eigenvalues --- 0.05773 0.06007 0.06346 0.06606 0.06734 Eigenvalues --- 0.07231 0.07706 0.08427 0.08843 0.11268 Eigenvalues --- 0.11719 0.13337 0.13870 0.14350 0.14660 Eigenvalues --- 0.15005 0.15288 0.15619 0.15716 0.15844 Eigenvalues --- 0.15932 0.16002 0.16005 0.16046 0.16066 Eigenvalues --- 0.16237 0.16624 0.17025 0.17374 0.17547 Eigenvalues --- 0.18203 0.18424 0.19140 0.20665 0.21153 Eigenvalues --- 0.21495 0.21755 0.22168 0.22404 0.22441 Eigenvalues --- 0.23098 0.23587 0.23779 0.24481 0.24746 Eigenvalues --- 0.25062 0.25460 0.26770 0.28134 0.28325 Eigenvalues --- 0.29259 0.32143 0.33677 0.33822 0.34049 Eigenvalues --- 0.34316 0.34361 0.34908 0.35965 0.37686 Eigenvalues --- 0.38393 0.40666 0.41936 0.42864 0.46812 Eigenvalues --- 0.48471 0.48533 0.49085 0.50970 0.51331 Eigenvalues --- 0.51504 0.53154 0.55340 0.56922 0.58489 Eigenvalues --- 0.61083 0.61377 0.62667 0.66238 0.70438 Eigenvalues --- 0.77096 0.77347 0.78274 0.88462 0.91089 Eigenvalues --- 0.93226 0.94058 0.94996 0.96164 0.97283 Eigenvalues --- 0.98306 0.99812 1.00067 1.00747 1.01024 Eigenvalues --- 1.127681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.423 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.31800 0.01148 -0.42753 0.17266 -0.20338 DIIS coeff's: 0.09264 0.06106 0.02344 -0.01785 -0.07208 DIIS coeff's: 0.05669 -0.01162 -0.02380 0.00089 0.03907 DIIS coeff's: -0.02528 -0.02833 0.02687 0.02090 -0.02109 DIIS coeff's: -0.00711 0.01810 -0.00373 Cosine: 0.599 > 0.500 Length: 1.543 GDIIS step was calculated using 23 of the last 43 vectors. Iteration 1 RMS(Cart)= 0.03951777 RMS(Int)= 0.00019097 Iteration 2 RMS(Cart)= 0.00130026 RMS(Int)= 0.00001553 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001553 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99562 0.00041 -0.00033 0.00022 -0.00011 2.99551 R2 3.08809 -0.00018 0.00036 0.00013 0.00048 3.08857 R3 2.99617 -0.00023 -0.00023 -0.00028 -0.00051 2.99566 R4 2.83041 -0.00009 0.00013 0.00003 0.00015 2.83056 R5 3.20248 -0.00078 0.00185 0.00031 0.00216 3.20464 R6 2.99347 0.00061 -0.00062 0.00029 -0.00034 2.99314 R7 3.00762 0.00015 -0.00062 -0.00016 -0.00077 3.00684 R8 2.78342 -0.00010 0.00023 -0.00007 0.00016 2.78358 R9 3.12709 -0.00106 0.00015 -0.00072 -0.00058 3.12652 R10 2.99812 -0.00008 0.00011 0.00001 0.00012 2.99824 R11 3.00542 -0.00005 -0.00012 -0.00001 -0.00012 3.00530 R12 2.81143 -0.00009 0.00021 0.00000 0.00022 2.81164 R13 2.74590 -0.00009 0.00002 -0.00011 -0.00009 2.74581 R14 1.87075 -0.00007 0.00059 0.00009 0.00068 1.87143 R15 1.86451 0.00005 0.00100 0.00022 0.00122 1.86573 R16 1.86292 -0.00046 -0.00032 -0.00028 -0.00060 1.86232 R17 1.83790 -0.00010 0.00022 -0.00008 0.00013 1.83803 R18 2.67350 0.00005 -0.00009 0.00007 -0.00002 2.67347 R19 1.84634 0.00000 0.00007 -0.00004 0.00003 1.84637 R20 2.69751 0.00017 -0.00013 0.00027 0.00013 2.69764 R21 1.83226 -0.00004 0.00012 -0.00000 0.00012 1.83237 R22 2.67544 -0.00000 -0.00029 -0.00005 -0.00033 2.67512 R23 2.69971 0.00002 0.00010 0.00014 0.00025 2.69996 R24 2.31178 0.00011 -0.00004 0.00009 0.00005 2.31183 R25 2.30266 0.00002 -0.00002 0.00003 0.00001 2.30267 R26 2.77539 0.00016 -0.00010 0.00040 0.00030 2.77569 R27 2.64573 -0.00018 0.00017 -0.00020 -0.00003 2.64569 R28 2.61388 0.00002 -0.00015 0.00002 -0.00013 2.61375 R29 2.60562 0.00001 -0.00003 -0.00002 -0.00005 2.60557 R30 2.67294 -0.00001 0.00004 -0.00001 0.00003 2.67297 R31 1.91671 -0.00001 0.00004 -0.00002 0.00003 1.91674 R32 2.85933 0.00001 0.00018 0.00005 0.00023 2.85956 R33 2.06610 0.00001 -0.00002 0.00000 -0.00001 2.06609 R34 2.06541 0.00002 -0.00008 -0.00003 -0.00011 2.06529 R35 2.92273 -0.00004 0.00001 0.00001 0.00001 2.92274 R36 2.06796 -0.00003 0.00012 -0.00006 0.00006 2.06802 R37 2.90604 -0.00001 -0.00016 0.00006 -0.00009 2.90595 R38 2.07664 0.00001 -0.00009 0.00005 -0.00004 2.07661 R39 2.92711 -0.00006 0.00075 -0.00007 0.00066 2.92777 R40 2.07254 -0.00000 -0.00006 -0.00011 -0.00017 2.07237 R41 2.06102 -0.00001 -0.00000 0.00004 0.00004 2.06107 R42 2.74959 -0.00002 0.00007 -0.00005 0.00002 2.74961 R43 2.54994 0.00000 0.00000 0.00003 0.00003 2.54998 R44 2.04943 -0.00001 0.00007 -0.00002 0.00005 2.04948 R45 2.04394 -0.00000 0.00003 -0.00001 0.00002 2.04396 A1 1.84098 0.00006 0.00096 -0.00008 0.00089 1.84186 A2 1.80034 0.00003 0.00045 0.00007 0.00053 1.80086 A3 1.99461 0.00008 -0.00059 -0.00000 -0.00059 1.99402 A4 1.83352 -0.00020 0.00016 -0.00001 0.00015 1.83367 A5 1.90887 -0.00005 -0.00048 -0.00030 -0.00079 1.90809 A6 2.06623 0.00006 -0.00027 0.00030 0.00002 2.06626 A7 1.73933 0.00015 0.00135 0.00078 0.00212 1.74145 A8 1.78512 -0.00014 0.00009 -0.00008 0.00001 1.78513 A9 1.94781 -0.00003 -0.00131 -0.00038 -0.00169 1.94612 A10 1.78665 -0.00013 -0.00125 -0.00063 -0.00188 1.78478 A11 2.05962 0.00002 0.00026 0.00000 0.00027 2.05989 A12 2.09445 0.00011 0.00094 0.00038 0.00132 2.09577 A13 1.81343 -0.00011 -0.00040 -0.00014 -0.00054 1.81289 A14 1.81595 0.00016 0.00003 -0.00001 0.00002 1.81597 A15 1.89783 -0.00015 0.00032 0.00028 0.00060 1.89843 A16 1.77775 -0.00018 0.00068 0.00039 0.00106 1.77881 A17 2.08843 0.00010 -0.00048 -0.00035 -0.00083 2.08761 A18 2.04011 0.00017 -0.00014 -0.00013 -0.00027 2.03984 A19 2.13880 -0.00016 -0.00067 0.00076 0.00009 2.13889 A20 1.99937 -0.00095 0.00012 0.00014 0.00026 1.99962 A21 2.10972 -0.00006 0.00175 0.00063 0.00237 2.11209 A22 1.90682 -0.00010 0.00068 -0.00015 0.00054 1.90736 A23 1.92987 -0.00004 -0.00096 0.00045 -0.00052 1.92936 A24 1.91954 -0.00014 0.00016 0.00034 0.00050 1.92004 A25 1.93775 0.00009 -0.00050 0.00047 -0.00003 1.93773 A26 1.84003 0.00001 -0.00043 0.00016 -0.00027 1.83976 A27 1.89162 -0.00004 -0.00015 0.00002 -0.00013 1.89149 A28 1.93933 -0.00003 0.00010 0.00013 0.00039 1.93971 A29 2.08047 -0.00011 -0.00016 -0.00007 -0.00023 2.08024 A30 2.09026 0.00006 0.00012 -0.00003 0.00009 2.09034 A31 2.10689 0.00005 0.00001 -0.00002 -0.00002 2.10687 A32 2.24728 -0.00003 -0.00001 -0.00004 -0.00005 2.24723 A33 2.00867 0.00001 0.00002 0.00001 0.00003 2.00870 A34 2.02723 0.00002 -0.00000 0.00003 0.00003 2.02725 A35 1.90246 0.00008 0.00141 0.00088 0.00228 1.90474 A36 1.91660 -0.00003 0.00046 0.00014 0.00059 1.91719 A37 1.88429 -0.00004 -0.00195 -0.00090 -0.00285 1.88144 A38 1.92026 -0.00001 0.00043 0.00000 0.00043 1.92069 A39 1.91940 -0.00001 -0.00058 -0.00011 -0.00068 1.91872 A40 1.92039 0.00001 0.00021 -0.00001 0.00020 1.92058 A41 1.90882 -0.00003 -0.00026 -0.00000 -0.00028 1.90854 A42 1.88271 0.00003 0.00005 0.00009 0.00019 1.88289 A43 1.92301 0.00000 0.00049 -0.00017 0.00031 1.92331 A44 2.03285 -0.00006 0.00001 -0.00003 -0.00004 2.03281 A45 1.84138 0.00004 0.00018 -0.00020 -0.00001 1.84137 A46 1.87355 0.00003 -0.00043 0.00030 -0.00013 1.87341 A47 1.91429 0.00000 -0.00063 -0.00016 -0.00082 1.91347 A48 1.85466 -0.00002 -0.00006 0.00028 0.00030 1.85495 A49 1.92056 0.00000 0.00005 -0.00004 -0.00000 1.92056 A50 1.95781 0.00001 -0.00039 -0.00008 -0.00051 1.95730 A51 1.91503 0.00001 0.00073 0.00027 0.00102 1.91604 A52 1.90063 -0.00001 0.00028 -0.00027 -0.00001 1.90062 A53 1.87447 0.00005 0.00010 0.00016 0.00026 1.87473 A54 1.91832 -0.00001 -0.00003 -0.00008 -0.00011 1.91821 A55 1.93854 -0.00002 -0.00006 -0.00007 -0.00013 1.93842 A56 1.80993 -0.00001 -0.00007 0.00012 0.00008 1.81001 A57 1.95189 -0.00000 -0.00014 0.00017 0.00001 1.95191 A58 1.96474 -0.00001 0.00020 -0.00027 -0.00008 1.96466 A59 1.90071 0.00004 -0.00046 0.00008 -0.00042 1.90029 A60 1.95523 -0.00005 0.00009 -0.00024 -0.00017 1.95507 A61 1.94748 0.00000 -0.00013 -0.00016 -0.00027 1.94721 A62 1.79510 0.00003 0.00010 0.00021 0.00037 1.79546 A63 1.93693 -0.00002 -0.00001 0.00025 0.00023 1.93716 A64 1.92291 -0.00000 0.00042 -0.00010 0.00030 1.92321 A65 2.14756 -0.00004 0.00002 -0.00005 -0.00002 2.14754 A66 2.14038 0.00003 -0.00001 -0.00004 -0.00005 2.14033 A67 1.99515 0.00001 -0.00000 0.00008 0.00007 1.99522 A68 2.10144 -0.00000 0.00000 -0.00002 -0.00002 2.10142 A69 2.21835 -0.00001 0.00001 0.00004 0.00004 2.21839 A70 1.96339 0.00001 -0.00001 -0.00002 -0.00003 1.96336 A71 2.15769 -0.00004 0.00002 -0.00002 0.00000 2.15769 A72 1.99839 0.00002 0.00001 0.00001 0.00003 1.99841 A73 2.12708 0.00001 -0.00004 0.00001 -0.00003 2.12706 A74 2.09527 -0.00001 -0.00000 0.00001 0.00000 2.09528 A75 2.06648 0.00001 -0.00004 0.00001 -0.00004 2.06644 A76 2.12140 -0.00000 0.00005 -0.00001 0.00003 2.12144 D1 -1.77513 -0.00002 -0.00025 0.00101 0.00076 -1.77437 D2 2.58879 0.00017 -0.00094 0.00103 0.00008 2.58887 D3 0.32216 0.00001 -0.00055 0.00059 0.00004 0.32220 D4 -3.12810 -0.00007 0.00282 0.00081 0.00364 -3.12447 D5 -1.23267 -0.00009 0.00377 0.00085 0.00461 -1.22806 D6 1.00229 -0.00018 0.00324 0.00103 0.00426 1.00655 D7 2.69438 0.00016 -0.00447 0.00065 -0.00382 2.69055 D8 0.76956 0.00016 -0.00575 0.00071 -0.00504 0.76452 D9 -1.36661 0.00034 -0.00506 0.00091 -0.00415 -1.37076 D10 -2.73568 0.00017 0.00246 0.00239 0.00485 -2.73083 D11 -0.90250 0.00005 0.00153 0.00192 0.00346 -0.89904 D12 1.35837 0.00007 0.00197 0.00210 0.00407 1.36244 D13 -2.11301 -0.00005 0.02178 0.01043 0.03220 -2.08081 D14 2.33824 0.00009 0.02160 0.01045 0.03206 2.37030 D15 -0.00300 0.00004 0.02125 0.01052 0.03178 0.02878 D16 0.91342 -0.00011 -0.00647 -0.00293 -0.00939 0.90403 D17 2.70959 -0.00002 -0.00536 -0.00230 -0.00766 2.70194 D18 -1.25266 -0.00002 -0.00542 -0.00260 -0.00803 -1.26069 D19 -1.30519 0.00010 -0.00053 0.00032 -0.00020 -1.30539 D20 3.12327 0.00027 -0.00112 -0.00005 -0.00117 3.12210 D21 0.93722 0.00007 -0.00115 -0.00004 -0.00119 0.93603 D22 0.78975 -0.00006 -0.00839 -0.00065 -0.00904 0.78071 D23 2.67306 0.00002 -0.00827 -0.00057 -0.00884 2.66422 D24 -1.32996 0.00016 -0.00818 -0.00067 -0.00886 -1.33881 D25 -1.79453 -0.00005 -0.00778 -0.00370 -0.01148 -1.80601 D26 2.60730 0.00008 -0.00759 -0.00367 -0.01125 2.59604 D27 0.29773 -0.00003 -0.00744 -0.00343 -0.01087 0.28686 D28 2.53729 -0.00015 -0.03112 -0.02040 -0.05152 2.48577 D29 0.43248 -0.00017 -0.03280 -0.02103 -0.05383 0.37865 D30 -1.66136 -0.00013 -0.03214 -0.02055 -0.05270 -1.71406 D31 -2.35219 -0.00004 0.00430 -0.00029 0.00399 -2.34819 D32 -0.39428 -0.00004 0.00426 -0.00011 0.00417 -0.39011 D33 1.79163 -0.00006 0.00445 -0.00056 0.00389 1.79551 D34 -2.66845 0.00009 -0.00526 0.00132 -0.00392 -2.67237 D35 1.64097 0.00006 -0.00515 0.00114 -0.00403 1.63694 D36 -0.52436 0.00010 -0.00568 0.00158 -0.00410 -0.52846 D37 -2.32769 0.00008 -0.00023 0.00131 0.00107 -2.32661 D38 -0.10105 -0.00000 -0.00035 0.00134 0.00096 -0.10009 D39 1.93904 0.00005 -0.00058 0.00165 0.00107 1.94012 D40 2.50683 -0.00000 -0.00109 -0.00186 -0.00294 2.50389 D41 0.38697 -0.00001 -0.00024 -0.00183 -0.00205 0.38492 D42 -1.66808 0.00001 -0.00056 -0.00165 -0.00221 -1.67029 D43 1.17055 -0.00002 -0.00075 0.00067 -0.00006 1.17049 D44 -0.96884 0.00001 -0.00061 0.00058 -0.00005 -0.96889 D45 -3.04462 -0.00001 -0.00020 0.00036 0.00016 -3.04447 D46 -1.85860 0.00002 -0.00040 0.00191 0.00154 -1.85706 D47 2.28519 0.00005 -0.00026 0.00182 0.00155 2.28674 D48 0.20941 0.00002 0.00015 0.00160 0.00175 0.21116 D49 0.09120 0.00003 0.00048 0.00127 0.00175 0.09295 D50 -3.06493 0.00001 0.00103 0.00104 0.00206 -3.06286 D51 3.11925 -0.00000 0.00013 0.00001 0.00014 3.11940 D52 -0.03688 -0.00002 0.00067 -0.00021 0.00046 -0.03642 D53 3.06951 -0.00004 0.00002 -0.00116 -0.00114 3.06837 D54 -0.07842 -0.00005 -0.00010 -0.00129 -0.00139 -0.07981 D55 0.04209 0.00000 0.00038 0.00011 0.00049 0.04258 D56 -3.10583 -0.00001 0.00026 -0.00002 0.00024 -3.10559 D57 3.13961 0.00002 -0.00161 0.00001 -0.00160 3.13802 D58 0.01249 0.00004 -0.00215 0.00024 -0.00191 0.01058 D59 -0.00556 -0.00002 0.00042 -0.00003 0.00039 -0.00517 D60 -3.13268 0.00000 -0.00012 0.00019 0.00007 -3.13261 D61 -3.13546 -0.00002 0.00217 -0.00007 0.00210 -3.13336 D62 0.00871 -0.00004 0.00228 -0.00013 0.00215 0.01086 D63 0.00975 0.00001 0.00012 -0.00003 0.00010 0.00985 D64 -3.12927 -0.00000 0.00023 -0.00008 0.00014 -3.12912 D65 1.18882 0.00000 -0.00393 -0.00031 -0.00427 1.18455 D66 -3.03771 -0.00001 -0.00465 -0.00012 -0.00475 -3.04246 D67 -0.92280 -0.00001 -0.00406 -0.00033 -0.00439 -0.92719 D68 -2.99180 0.00001 -0.00223 0.00041 -0.00185 -2.99365 D69 -0.93514 -0.00000 -0.00296 0.00060 -0.00233 -0.93747 D70 1.17977 -0.00000 -0.00236 0.00039 -0.00197 1.17780 D71 -0.87376 0.00001 -0.00207 0.00033 -0.00177 -0.87554 D72 1.18289 -0.00001 -0.00280 0.00052 -0.00225 1.18064 D73 -2.98538 -0.00000 -0.00220 0.00031 -0.00189 -2.98728 D74 1.80976 0.00001 0.00086 -0.00026 0.00060 1.81036 D75 -0.22083 0.00000 0.00088 -0.00030 0.00058 -0.22024 D76 -2.34234 0.00002 0.00076 -0.00014 0.00063 -2.34172 D77 -2.32047 -0.00005 0.00057 -0.00022 0.00035 -2.32012 D78 1.93213 -0.00006 0.00058 -0.00025 0.00033 1.93246 D79 -0.18938 -0.00004 0.00046 -0.00009 0.00037 -0.18901 D80 -0.26221 -0.00002 0.00049 -0.00027 0.00021 -0.26199 D81 -2.29279 -0.00003 0.00051 -0.00030 0.00019 -2.29259 D82 1.86888 -0.00001 0.00039 -0.00014 0.00024 1.86912 D83 -2.57917 0.00002 0.00088 0.00167 0.00254 -2.57663 D84 -0.50233 -0.00000 0.00083 0.00153 0.00235 -0.49998 D85 1.55360 0.00000 0.00137 0.00165 0.00301 1.55662 D86 1.61224 0.00002 0.00191 0.00173 0.00364 1.61588 D87 -2.59411 -0.00000 0.00185 0.00160 0.00345 -2.59066 D88 -0.53818 0.00000 0.00239 0.00171 0.00411 -0.53406 D89 -0.51094 0.00001 0.00106 0.00163 0.00269 -0.50824 D90 1.56590 -0.00001 0.00100 0.00150 0.00251 1.56841 D91 -2.66135 -0.00001 0.00154 0.00161 0.00317 -2.65818 D92 0.46725 -0.00000 -0.00150 -0.00085 -0.00234 0.46490 D93 -1.57115 -0.00005 -0.00105 -0.00095 -0.00199 -1.57314 D94 2.64623 -0.00004 -0.00128 -0.00130 -0.00259 2.64364 D95 2.46673 0.00004 -0.00144 -0.00064 -0.00206 2.46467 D96 0.42833 0.00000 -0.00098 -0.00074 -0.00170 0.42663 D97 -1.63747 0.00001 -0.00121 -0.00110 -0.00230 -1.63978 D98 -1.70357 0.00003 -0.00154 -0.00050 -0.00203 -1.70560 D99 2.54122 -0.00001 -0.00108 -0.00060 -0.00168 2.53954 D100 0.47542 -0.00001 -0.00132 -0.00096 -0.00228 0.47314 D101 3.13814 0.00000 -0.00085 -0.00007 -0.00092 3.13722 D102 -0.01180 0.00001 -0.00085 0.00023 -0.00062 -0.01243 D103 -0.00624 0.00002 -0.00097 -0.00000 -0.00097 -0.00721 D104 3.12700 0.00003 -0.00097 0.00029 -0.00067 3.12633 D105 -0.01836 -0.00001 -0.00020 0.00001 -0.00019 -0.01855 D106 3.13185 -0.00002 -0.00020 -0.00030 -0.00050 3.13135 D107 3.13002 0.00001 -0.00007 0.00015 0.00007 3.13009 D108 -0.00296 -0.00000 -0.00007 -0.00016 -0.00023 -0.00319 Item Value Threshold Converged? Maximum Force 0.001058 0.002500 YES RMS Force 0.000142 0.001667 YES Maximum Displacement 0.152023 0.010000 NO RMS Displacement 0.039746 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.877689 0.000000 3 P 2.767188 5.236183 0.000000 4 O 1.585156 1.695821 4.091070 0.000000 5 O 1.634402 3.748137 1.654481 2.563473 0.000000 6 O 3.998156 1.583901 6.520852 2.509358 4.950932 7 O 1.585236 4.044180 3.245840 2.484303 2.555541 8 O 3.154705 1.591153 5.609208 2.560356 4.408148 9 O 3.278577 5.337452 1.586599 4.615002 2.552096 10 O 4.071117 6.165354 1.590335 5.108069 2.558080 11 O 8.458074 6.831208 10.516912 6.960484 8.923586 12 O 7.228569 5.408781 8.987963 5.738067 7.375996 13 O 6.525574 4.476669 9.039193 4.999648 7.436056 14 O 1.497869 3.145477 3.150953 2.589716 2.556404 15 O 3.527842 1.473005 5.241446 2.622389 3.809134 16 O 3.102055 5.923607 1.487858 4.534064 2.556430 17 O 8.743940 6.104923 11.137440 7.206305 9.511710 18 O 11.875261 9.467404 14.556302 10.500809 13.028839 19 N 8.818133 6.611783 11.375400 7.311143 9.773806 20 N 10.149669 7.614440 12.735057 8.685768 11.153319 21 C 5.185026 2.644169 7.481713 3.639086 5.852552 22 C 7.857488 5.855705 10.307170 6.327539 8.695368 23 C 5.913447 3.822108 8.210360 4.331784 6.565163 24 C 8.251440 6.224916 10.462900 6.685089 8.823390 25 C 7.220279 5.060827 9.311725 5.647404 7.660362 26 C 9.125917 6.624006 11.649329 7.608639 10.037284 27 C 10.896655 8.527735 13.563459 9.483827 12.013193 28 C 9.555739 7.539693 12.187826 8.125480 10.633753 29 C 10.538498 8.426232 13.222903 9.144522 11.687920 30 H 2.128521 4.874083 2.755261 3.320041 2.587807 31 H 2.696737 2.146881 4.942438 2.643455 3.954961 32 H 4.559140 6.785680 2.141274 5.570548 3.091783 33 H 2.817535 4.713793 2.135083 4.139252 2.590107 34 H 8.172816 6.640267 10.049819 6.702080 8.469646 35 H 7.967886 6.050727 9.605400 6.499759 8.013344 36 H 10.531792 7.869827 13.066732 9.083962 11.494315 37 H 5.134051 2.697653 7.128368 3.657954 5.504090 38 H 5.937386 3.178921 8.278836 4.458247 6.687224 39 H 8.098870 6.411817 10.536222 6.635582 8.967660 40 H 5.423466 3.828642 7.609385 3.892370 5.985993 41 H 9.237299 7.059491 11.437970 7.658915 9.789836 42 H 7.635475 5.200430 9.717511 6.071992 8.070289 43 H 9.444310 7.699661 12.047977 8.061674 10.527576 44 H 11.208545 9.241243 13.916975 9.872032 12.419381 6 7 8 9 10 6 O 0.000000 7 O 4.753846 0.000000 8 O 2.472016 4.208731 0.000000 9 O 6.814881 4.148738 5.422542 0.000000 10 O 7.419060 4.577349 6.797142 2.467517 0.000000 11 O 5.462335 8.562286 7.915706 11.349482 10.953371 12 O 4.418135 7.742204 6.785015 9.681818 9.218794 13 O 2.898649 6.815040 5.150563 9.562992 9.842117 14 O 4.486496 2.648473 2.764982 2.912936 4.572280 15 O 2.621216 4.932221 2.655344 5.182251 5.861179 16 O 7.036962 2.821849 6.133722 2.657788 2.623373 17 O 4.759092 9.388200 6.693107 11.393191 11.802464 18 O 8.097738 12.238151 9.405817 14.717669 15.516309 19 N 5.048324 9.078437 7.071718 11.834757 12.180824 20 N 6.214288 10.632533 7.821206 12.944461 13.574343 21 C 1.453018 5.981356 3.725093 7.804722 8.160243 22 C 4.288777 8.055809 6.558725 10.901752 11.034060 23 C 2.417116 6.380928 4.884465 8.767205 8.845371 24 C 4.784367 8.556844 7.215570 11.114083 10.978879 25 C 3.795373 7.746828 6.219260 9.880296 9.756164 26 C 5.165609 9.606713 7.047157 11.951848 12.419167 27 C 7.093272 11.226861 8.586094 13.805734 14.491737 28 C 5.978709 9.647311 7.812171 12.672139 13.088811 29 C 6.914935 10.673308 8.524656 13.605174 14.179015 30 H 5.693426 0.990319 5.018271 3.799710 4.083121 31 H 3.318277 3.821979 0.987299 4.616311 6.216488 32 H 7.927175 4.769496 7.467857 3.283725 0.972644 33 H 6.211155 3.833951 4.591933 0.985499 3.303192 34 H 5.414368 8.336826 7.869193 10.917726 10.365100 35 H 5.142126 8.575258 7.440773 10.242898 9.730820 36 H 6.578400 11.139900 8.046875 13.174893 13.875543 37 H 2.094119 6.086735 4.045865 7.442778 7.623427 38 H 2.067980 6.804454 3.927817 8.442872 8.998512 39 H 4.862319 8.083635 7.075428 11.245194 11.289940 40 H 2.612690 5.718365 5.005022 8.337093 8.205883 41 H 5.632035 9.608506 8.012209 12.032697 11.917954 42 H 4.022931 8.333006 6.286333 10.132949 10.149432 43 H 6.140068 9.363118 8.000316 12.644217 12.959631 44 H 7.743877 11.230893 9.246152 14.322078 14.926296 11 12 13 14 15 11 O 0.000000 12 O 2.637950 0.000000 13 O 3.206702 3.549040 0.000000 14 O 9.499699 8.212788 7.216656 0.000000 15 O 7.280802 5.380911 5.289522 3.702346 0.000000 16 O 10.824102 9.608641 9.359580 3.586680 6.242199 17 O 4.338900 4.286447 3.025500 9.165102 6.396700 18 O 7.482077 8.545383 6.086050 12.054983 10.143715 19 N 3.585859 4.791057 2.353595 9.391287 7.324840 20 N 5.636030 6.342500 4.189608 10.441628 8.157896 21 C 4.571970 3.250357 2.405006 5.747569 3.025341 22 C 2.388160 3.621676 1.415611 8.611535 6.564127 23 C 3.108047 2.413119 1.428760 6.716429 4.352604 24 C 1.414740 2.469097 2.395963 9.116131 6.633477 25 C 2.427829 1.427532 2.374440 8.047515 5.252982 26 C 4.389214 4.982225 2.978844 9.551272 7.141144 27 C 6.296488 7.411286 4.918285 11.177524 9.230190 28 C 4.412268 6.022173 3.319590 10.101256 8.407642 29 C 5.672418 7.189249 4.469302 10.948059 9.283333 30 H 9.388270 8.514935 7.775266 3.001387 5.608869 31 H 8.722910 7.526286 6.050224 1.924682 2.986723 32 H 11.098678 9.477032 10.189507 5.231953 6.572785 33 H 11.020548 9.430312 9.011002 2.084403 4.691718 34 H 0.977056 1.974177 3.612881 9.275670 6.941857 35 H 3.153048 0.969651 4.297492 8.902074 5.832179 36 H 6.332064 6.733204 4.865790 10.730049 8.275687 37 H 4.912884 3.007273 3.347780 5.741458 2.547785 38 H 4.987355 3.824334 2.587016 6.284511 3.472565 39 H 2.337069 4.178149 2.066710 8.943926 7.244393 40 H 3.083926 2.449590 2.079652 6.425066 4.428242 41 H 2.078299 3.068195 3.235873 10.040777 7.364104 42 H 3.317483 2.090943 2.881414 8.306381 5.213183 43 H 4.228288 6.137487 3.443890 10.092159 8.664313 44 H 6.425494 8.129188 5.325993 11.608186 10.180985 16 17 18 19 20 16 O 0.000000 17 O 11.728663 0.000000 18 O 14.885075 4.569476 0.000000 19 N 11.684579 2.307523 4.061477 0.000000 20 N 13.176470 2.284055 2.286927 2.334753 0.000000 21 C 8.123369 3.660957 7.571045 4.356995 5.473205 22 C 10.599369 2.797324 5.527741 1.468831 3.693262 23 C 8.683714 3.383524 7.214160 3.474823 5.122106 24 C 10.881812 2.928483 6.417364 2.564149 4.402095 25 C 9.885071 2.949295 7.166593 3.462943 4.959728 26 C 12.108116 1.223365 3.591304 1.400040 1.378808 27 C 13.880723 3.619467 1.218521 2.846102 1.414473 28 C 12.360844 3.549175 3.576588 1.383139 2.675502 29 C 13.405503 4.070350 2.396061 2.408541 2.385908 30 H 1.971159 10.344232 13.226933 10.048234 11.619506 31 H 5.451099 7.671694 10.346102 8.024573 8.800759 32 H 2.663821 12.281820 15.994165 12.536076 14.052163 33 H 3.008349 10.805418 13.963764 11.235179 12.258059 34 H 10.423479 4.747896 8.281319 4.364338 6.319130 35 H 10.316932 4.421218 8.771848 5.237197 6.546622 36 H 13.597995 2.471130 2.482206 3.241244 1.014293 37 H 7.924509 4.255468 8.447382 5.227019 6.274448 38 H 8.958210 2.968555 6.806936 4.042508 4.718894 39 H 10.686211 3.842416 5.921318 2.052884 4.386604 40 H 7.989368 4.441686 8.112989 4.231772 6.095475 41 H 11.911866 2.691233 6.016709 2.635176 4.037956 42 H 10.404281 2.335132 6.838220 3.585472 4.561104 43 H 12.106266 4.385264 4.508739 2.081697 3.757268 44 H 14.008023 5.151917 2.704655 3.389439 3.376797 21 22 23 24 25 21 C 0.000000 22 C 3.576278 0.000000 23 C 1.513212 2.346061 0.000000 24 C 3.724491 1.546647 2.413835 0.000000 25 C 2.531562 2.434749 1.537760 1.549307 0.000000 26 C 4.298644 2.474543 3.802831 3.092878 3.590909 27 C 6.534385 4.312049 6.066323 5.244401 6.034023 28 C 5.517049 2.467360 4.618626 3.692438 4.756573 29 C 6.482071 3.731387 5.767194 4.864333 5.868573 30 H 6.888184 8.996632 7.292676 9.446821 8.615582 31 H 4.591424 7.464669 5.729646 8.098362 7.070891 32 H 8.653872 11.327103 9.200215 11.245076 10.090479 33 H 7.283504 10.383366 8.309464 10.697960 9.491260 34 H 4.474233 3.095640 3.108399 1.921137 2.306389 35 H 3.860942 4.233602 3.213826 2.905015 1.962330 36 H 5.775910 4.492704 5.631104 5.022777 5.383231 37 H 1.093328 4.370983 2.149293 4.172008 2.727891 38 H 1.092907 3.628608 2.147551 3.889058 2.837218 39 H 4.364759 1.094348 3.024700 2.144424 3.232909 40 H 2.150092 2.905657 1.098893 2.892571 2.160296 41 H 4.460794 2.203753 3.335276 1.096653 2.215186 42 H 2.605526 2.961760 2.180801 2.180921 1.090669 43 H 5.810703 2.579861 4.751847 3.842548 5.005504 44 H 7.424130 4.592282 6.676066 5.765036 6.843092 26 27 28 29 30 26 C 0.000000 27 C 2.518666 0.000000 28 C 2.418951 2.429894 0.000000 29 C 2.847051 1.455033 1.349390 0.000000 30 H 10.583657 12.215585 10.613328 11.648619 0.000000 31 H 8.031387 9.541275 8.735003 9.452652 4.505987 32 H 12.862617 14.936890 13.410304 14.544661 4.169302 33 H 11.324062 13.087225 12.037330 12.914909 3.662143 34 H 5.012691 7.099911 5.303654 6.562074 9.115122 35 H 5.241428 7.689684 6.511496 7.599439 9.326323 36 H 2.028782 2.072260 3.689718 3.306286 12.121869 37 H 5.076251 7.426414 6.459807 7.438940 6.913565 38 H 3.677589 5.853673 5.221788 6.011895 7.727143 39 H 3.338464 4.713561 2.463841 3.812868 8.999050 40 H 4.775767 6.937239 5.230101 6.468009 6.586963 41 H 2.867817 4.918345 3.735669 4.717946 10.504627 42 H 3.277699 5.794111 4.961408 5.896282 9.211102 43 H 3.359929 3.432259 1.084538 2.131324 10.302151 44 H 3.928608 2.187239 2.125582 1.081619 12.192472 31 32 33 34 35 31 H 0.000000 32 H 6.916243 0.000000 33 H 3.731331 4.106687 0.000000 34 H 8.628335 10.491057 10.658567 0.000000 35 H 8.185333 10.008944 10.018467 2.480337 0.000000 36 H 9.021764 14.404851 12.477535 6.931876 6.829546 37 H 4.791414 8.136131 7.018211 4.603588 3.478397 38 H 4.866199 9.553215 7.849436 5.018203 4.272230 39 H 7.929237 11.503505 10.749807 3.172668 4.860515 40 H 5.733567 8.469934 7.958583 2.920223 3.392247 41 H 8.926535 12.208556 11.605601 2.577374 3.182529 42 H 7.171563 10.565625 9.707212 3.240821 2.194972 43 H 8.874329 13.210506 12.042015 5.153869 6.721533 44 H 10.141475 15.264818 13.617088 7.353365 8.571347 36 37 38 39 40 36 H 0.000000 37 H 6.483787 0.000000 38 H 4.896739 1.791311 0.000000 39 H 5.284467 5.159624 4.562190 0.000000 40 H 6.668416 2.533350 3.053158 3.244648 0.000000 41 H 4.570663 4.852314 4.414795 2.820306 3.937227 42 H 4.795269 2.709220 2.531483 3.934704 3.034947 43 H 4.770984 6.755214 5.704794 2.102925 5.149079 44 H 4.219718 8.410007 6.993837 4.474217 7.294432 41 42 43 44 41 H 0.000000 42 H 2.394680 0.000000 43 H 4.068358 5.422987 0.000000 44 H 5.642650 6.936403 2.487984 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.830276 -0.639813 0.622294 2 15 0 -1.400189 -0.828553 -0.907460 3 15 0 -6.402177 0.278304 0.175401 4 8 0 -2.339991 -0.176549 0.344527 5 8 0 -4.777992 0.529120 -0.015438 6 8 0 0.048144 -0.526055 -0.342156 7 8 0 -3.973327 -0.475137 2.192451 8 8 0 -1.540820 -2.393478 -0.656460 9 8 0 -6.737460 -0.860462 -0.877259 10 8 0 -7.071499 1.554600 -0.497087 11 8 0 3.612936 3.346684 1.117724 12 8 0 1.946278 3.420651 -0.925695 13 8 0 2.622826 0.328355 0.679197 14 8 0 -4.189046 -1.958399 0.008920 15 8 0 -1.767224 -0.254402 -2.213362 16 8 0 -6.685409 0.052058 1.618424 17 8 0 4.590099 0.116701 -1.609623 18 8 0 7.842296 -2.707286 -0.083707 19 7 0 4.960381 0.054306 0.667143 20 7 0 6.199847 -1.282172 -0.791837 21 6 0 0.974643 0.322382 -1.072234 22 6 0 3.852250 0.976619 0.947943 23 6 0 1.755843 1.165590 -0.088091 24 6 0 3.859954 2.318137 0.178276 25 6 0 2.659385 2.191160 -0.792736 26 6 0 5.201036 -0.341701 -0.653984 27 6 0 6.986418 -1.892298 0.213044 28 6 0 5.662044 -0.515099 1.714291 29 6 0 6.637429 -1.432748 1.548762 30 1 0 -4.926148 -0.331066 2.420722 31 1 0 -2.491693 -2.648151 -0.580688 32 1 0 -7.384287 2.181067 0.177997 33 1 0 -6.054755 -1.569951 -0.835456 34 1 0 2.947422 3.926571 0.698845 35 1 0 2.297226 3.895946 -1.694559 36 1 0 6.389563 -1.571494 -1.745299 37 1 0 0.423123 0.966378 -1.762496 38 1 0 1.654985 -0.327219 -1.628650 39 1 0 3.930329 1.211724 2.013883 40 1 0 1.062542 1.699467 0.576647 41 1 0 4.809316 2.482442 -0.345521 42 1 0 2.995644 1.816086 -1.760108 43 1 0 5.370881 -0.159717 2.696711 44 1 0 7.171364 -1.849536 2.392030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3251831 0.0467616 0.0444998 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3640.4676064187 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17366639 A.U. after 11 cycles Convg = 0.4144D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000970637 RMS 0.000137423 Step number 44 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 1.13D-01 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00023 0.00249 0.00339 0.00426 0.00451 Eigenvalues --- 0.00571 0.01024 0.01193 0.01250 0.01710 Eigenvalues --- 0.02271 0.02546 0.02602 0.02605 0.02675 Eigenvalues --- 0.02775 0.02835 0.02877 0.02981 0.03373 Eigenvalues --- 0.03582 0.04233 0.04465 0.04538 0.05105 Eigenvalues --- 0.05242 0.05383 0.05450 0.05522 0.05704 Eigenvalues --- 0.05771 0.05999 0.06307 0.06612 0.06798 Eigenvalues --- 0.07102 0.07705 0.08586 0.08889 0.11244 Eigenvalues --- 0.11753 0.13352 0.13897 0.14356 0.14658 Eigenvalues --- 0.15099 0.15318 0.15598 0.15726 0.15844 Eigenvalues --- 0.15956 0.16002 0.16009 0.16041 0.16092 Eigenvalues --- 0.16216 0.16572 0.17031 0.17374 0.17701 Eigenvalues --- 0.18226 0.18964 0.19485 0.20654 0.21185 Eigenvalues --- 0.21481 0.21695 0.22183 0.22411 0.22448 Eigenvalues --- 0.23257 0.23536 0.23747 0.24502 0.24741 Eigenvalues --- 0.25068 0.25469 0.26766 0.28053 0.28332 Eigenvalues --- 0.29028 0.32098 0.33695 0.33846 0.34045 Eigenvalues --- 0.34315 0.34362 0.34905 0.36174 0.37675 Eigenvalues --- 0.38419 0.41602 0.42080 0.43709 0.47231 Eigenvalues --- 0.48490 0.48533 0.49082 0.50993 0.51351 Eigenvalues --- 0.51611 0.53247 0.55332 0.56403 0.59268 Eigenvalues --- 0.61106 0.61726 0.62556 0.66119 0.71322 Eigenvalues --- 0.76995 0.77401 0.78147 0.87041 0.91045 Eigenvalues --- 0.92435 0.94102 0.94929 0.95680 0.97334 Eigenvalues --- 0.98307 0.99525 1.00092 1.00787 1.00931 Eigenvalues --- 1.062801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.494 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: -0.00211 1.87866 -0.22322 -0.93726 0.18295 DIIS coeff's: -0.32114 0.30169 0.18896 0.07479 -0.11379 DIIS coeff's: -0.11458 0.11178 0.05979 -0.08652 Cosine: 0.557 > 0.500 Length: 0.988 GDIIS step was calculated using 14 of the last 44 vectors. Iteration 1 RMS(Cart)= 0.03953552 RMS(Int)= 0.00020012 Iteration 2 RMS(Cart)= 0.00134663 RMS(Int)= 0.00000889 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000888 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99551 0.00031 -0.00042 0.00052 0.00010 2.99561 R2 3.08857 -0.00022 0.00021 0.00028 0.00048 3.08906 R3 2.99566 -0.00015 -0.00024 -0.00064 -0.00087 2.99479 R4 2.83056 -0.00003 0.00023 0.00000 0.00023 2.83079 R5 3.20464 -0.00086 0.00126 0.00056 0.00182 3.20645 R6 2.99314 0.00062 -0.00063 0.00051 -0.00012 2.99302 R7 3.00684 0.00015 -0.00042 -0.00031 -0.00073 3.00611 R8 2.78358 -0.00020 0.00050 -0.00015 0.00035 2.78393 R9 3.12652 -0.00097 0.00111 -0.00162 -0.00051 3.12600 R10 2.99824 -0.00005 -0.00007 0.00002 -0.00005 2.99819 R11 3.00530 -0.00003 -0.00014 -0.00010 -0.00024 3.00505 R12 2.81164 -0.00015 0.00033 -0.00001 0.00032 2.81196 R13 2.74581 -0.00014 0.00029 -0.00027 0.00002 2.74582 R14 1.87143 -0.00023 0.00082 0.00022 0.00104 1.87247 R15 1.86573 -0.00027 0.00169 0.00044 0.00213 1.86786 R16 1.86232 -0.00018 -0.00039 -0.00076 -0.00115 1.86118 R17 1.83803 -0.00016 0.00046 -0.00021 0.00026 1.83828 R18 2.67347 0.00007 -0.00019 0.00021 0.00001 2.67348 R19 1.84637 -0.00000 0.00014 -0.00011 0.00003 1.84640 R20 2.69764 0.00017 -0.00041 0.00059 0.00018 2.69783 R21 1.83237 -0.00007 0.00025 -0.00007 0.00018 1.83255 R22 2.67512 0.00004 -0.00049 0.00007 -0.00043 2.67469 R23 2.69996 -0.00004 0.00043 0.00014 0.00059 2.70055 R24 2.31183 0.00013 -0.00015 0.00018 0.00003 2.31186 R25 2.30267 0.00001 -0.00002 0.00005 0.00003 2.30271 R26 2.77569 0.00010 -0.00031 0.00079 0.00048 2.77617 R27 2.64569 -0.00019 0.00031 -0.00035 -0.00004 2.64566 R28 2.61375 0.00005 -0.00022 0.00002 -0.00020 2.61355 R29 2.60557 0.00002 0.00004 -0.00007 -0.00003 2.60554 R30 2.67297 -0.00001 0.00004 -0.00004 -0.00000 2.67297 R31 1.91674 -0.00003 0.00010 -0.00005 0.00005 1.91678 R32 2.85956 0.00004 0.00003 0.00011 0.00014 2.85969 R33 2.06609 0.00002 -0.00005 0.00001 -0.00004 2.06605 R34 2.06529 0.00001 -0.00003 -0.00004 -0.00006 2.06523 R35 2.92274 -0.00004 0.00008 -0.00015 -0.00008 2.92266 R36 2.06802 -0.00004 0.00028 -0.00014 0.00014 2.06816 R37 2.90595 0.00004 -0.00068 0.00021 -0.00045 2.90549 R38 2.07661 0.00001 -0.00017 0.00007 -0.00010 2.07651 R39 2.92777 -0.00010 0.00085 0.00004 0.00089 2.92865 R40 2.07237 0.00003 -0.00017 -0.00016 -0.00033 2.07204 R41 2.06107 0.00000 -0.00009 0.00012 0.00003 2.06110 R42 2.74961 -0.00002 0.00017 -0.00012 0.00004 2.74965 R43 2.54998 -0.00001 0.00001 0.00004 0.00005 2.55002 R44 2.04948 -0.00003 0.00014 -0.00005 0.00009 2.04957 R45 2.04396 -0.00001 0.00008 -0.00004 0.00004 2.04401 A1 1.84186 0.00001 0.00175 -0.00011 0.00164 1.84350 A2 1.80086 0.00000 0.00013 0.00026 0.00039 1.80125 A3 1.99402 0.00014 -0.00114 0.00023 -0.00091 1.99311 A4 1.83367 -0.00018 0.00058 -0.00035 0.00022 1.83390 A5 1.90809 -0.00005 -0.00067 -0.00054 -0.00122 1.90687 A6 2.06626 0.00007 -0.00023 0.00044 0.00021 2.06646 A7 1.74145 0.00009 0.00099 0.00132 0.00231 1.74376 A8 1.78513 -0.00008 -0.00007 0.00013 0.00007 1.78520 A9 1.94612 -0.00003 -0.00095 -0.00077 -0.00173 1.94439 A10 1.78478 -0.00013 -0.00032 -0.00157 -0.00188 1.78290 A11 2.05989 0.00003 0.00028 -0.00010 0.00018 2.06007 A12 2.09577 0.00011 0.00019 0.00108 0.00127 2.09703 A13 1.81289 -0.00004 -0.00086 0.00013 -0.00073 1.81215 A14 1.81597 0.00010 0.00016 0.00005 0.00021 1.81618 A15 1.89843 -0.00014 0.00010 0.00027 0.00037 1.89879 A16 1.77881 -0.00015 0.00067 0.00025 0.00092 1.77973 A17 2.08761 0.00013 -0.00058 -0.00057 -0.00116 2.08645 A18 2.03984 0.00010 0.00047 -0.00005 0.00042 2.04026 A19 2.13889 0.00010 -0.00188 0.00121 -0.00067 2.13822 A20 1.99962 -0.00078 -0.00096 -0.00032 -0.00129 1.99834 A21 2.11209 -0.00010 0.00114 0.00129 0.00243 2.11452 A22 1.90736 -0.00013 0.00019 0.00004 0.00023 1.90759 A23 1.92936 0.00006 -0.00171 0.00047 -0.00124 1.92812 A24 1.92004 -0.00014 -0.00058 0.00081 0.00023 1.92027 A25 1.93773 0.00008 -0.00053 0.00089 0.00035 1.93808 A26 1.83976 0.00005 -0.00057 -0.00000 -0.00057 1.83919 A27 1.89149 -0.00002 -0.00006 -0.00021 -0.00026 1.89123 A28 1.93971 -0.00002 -0.00042 0.00041 0.00006 1.93977 A29 2.08024 -0.00014 -0.00029 -0.00008 -0.00036 2.07988 A30 2.09034 0.00009 0.00017 -0.00020 -0.00003 2.09031 A31 2.10687 0.00006 -0.00004 -0.00000 -0.00004 2.10683 A32 2.24723 -0.00003 0.00006 -0.00011 -0.00006 2.24718 A33 2.00870 0.00001 -0.00004 0.00004 0.00000 2.00870 A34 2.02725 0.00002 -0.00002 0.00007 0.00006 2.02731 A35 1.90474 0.00009 0.00077 0.00171 0.00247 1.90721 A36 1.91719 -0.00005 0.00045 0.00026 0.00069 1.91788 A37 1.88144 -0.00005 -0.00126 -0.00179 -0.00305 1.87840 A38 1.92069 -0.00000 0.00043 0.00011 0.00053 1.92122 A39 1.91872 0.00001 -0.00061 -0.00037 -0.00097 1.91775 A40 1.92058 -0.00000 0.00022 0.00006 0.00028 1.92086 A41 1.90854 0.00001 -0.00077 -0.00014 -0.00091 1.90763 A42 1.88289 0.00003 -0.00003 0.00017 0.00016 1.88305 A43 1.92331 -0.00001 0.00114 -0.00025 0.00089 1.92421 A44 2.03281 -0.00011 0.00024 0.00008 0.00031 2.03312 A45 1.84137 0.00005 0.00011 -0.00012 -0.00001 1.84136 A46 1.87341 0.00004 -0.00059 0.00023 -0.00035 1.87306 A47 1.91347 0.00003 -0.00115 -0.00017 -0.00133 1.91214 A48 1.85495 -0.00002 -0.00065 0.00049 -0.00012 1.85483 A49 1.92056 -0.00000 0.00051 -0.00029 0.00020 1.92076 A50 1.95730 0.00002 -0.00041 -0.00012 -0.00056 1.95674 A51 1.91604 -0.00002 0.00077 0.00072 0.00151 1.91755 A52 1.90062 -0.00001 0.00092 -0.00065 0.00026 1.90088 A53 1.87473 0.00005 -0.00044 0.00039 -0.00005 1.87469 A54 1.91821 0.00002 -0.00093 0.00034 -0.00060 1.91761 A55 1.93842 -0.00002 0.00073 -0.00060 0.00013 1.93854 A56 1.81001 -0.00002 -0.00022 0.00022 0.00001 1.81002 A57 1.95191 -0.00000 0.00039 0.00008 0.00046 1.95237 A58 1.96466 -0.00001 0.00035 -0.00033 0.00002 1.96468 A59 1.90029 0.00005 -0.00045 0.00018 -0.00029 1.90000 A60 1.95507 -0.00005 0.00058 -0.00076 -0.00020 1.95487 A61 1.94721 -0.00000 0.00030 -0.00054 -0.00023 1.94698 A62 1.79546 0.00004 -0.00044 0.00053 0.00013 1.79559 A63 1.93716 -0.00003 -0.00014 0.00049 0.00034 1.93751 A64 1.92321 -0.00000 0.00008 0.00021 0.00028 1.92349 A65 2.14754 -0.00006 0.00006 -0.00005 0.00001 2.14755 A66 2.14033 0.00005 0.00000 -0.00009 -0.00008 2.14025 A67 1.99522 0.00001 -0.00006 0.00014 0.00008 1.99530 A68 2.10142 -0.00000 0.00002 -0.00005 -0.00003 2.10140 A69 2.21839 -0.00001 0.00004 0.00002 0.00006 2.21846 A70 1.96336 0.00002 -0.00006 0.00003 -0.00004 1.96333 A71 2.15769 -0.00005 0.00011 -0.00008 0.00003 2.15772 A72 1.99841 0.00003 -0.00004 0.00009 0.00004 1.99846 A73 2.12706 0.00002 -0.00006 -0.00001 -0.00007 2.12699 A74 2.09528 -0.00001 -0.00003 0.00001 -0.00001 2.09526 A75 2.06644 0.00001 -0.00012 0.00008 -0.00003 2.06641 A76 2.12144 -0.00001 0.00014 -0.00009 0.00005 2.12149 D1 -1.77437 -0.00001 0.00178 0.00146 0.00324 -1.77113 D2 2.58887 0.00019 0.00049 0.00178 0.00227 2.59114 D3 0.32220 0.00001 0.00147 0.00085 0.00232 0.32452 D4 -3.12447 -0.00003 -0.00069 0.00170 0.00101 -3.12346 D5 -1.22806 -0.00010 0.00034 0.00181 0.00215 -1.22591 D6 1.00655 -0.00017 0.00001 0.00179 0.00180 1.00835 D7 2.69055 0.00015 -0.00038 0.00076 0.00039 2.69094 D8 0.76452 0.00021 -0.00254 0.00090 -0.00163 0.76288 D9 -1.37076 0.00038 -0.00196 0.00161 -0.00035 -1.37111 D10 -2.73083 0.00017 0.00013 0.00337 0.00349 -2.72733 D11 -0.89904 0.00004 0.00005 0.00212 0.00216 -0.89687 D12 1.36244 0.00010 -0.00035 0.00307 0.00273 1.36517 D13 -2.08081 -0.00004 0.01225 0.02010 0.03233 -2.04847 D14 2.37030 0.00005 0.01211 0.01997 0.03208 2.40239 D15 0.02878 -0.00001 0.01191 0.02004 0.03195 0.06073 D16 0.90403 -0.00004 -0.00794 -0.00548 -0.01342 0.89061 D17 2.70194 -0.00000 -0.00700 -0.00447 -0.01147 2.69047 D18 -1.26069 0.00000 -0.00675 -0.00527 -0.01202 -1.27270 D19 -1.30539 0.00015 0.00085 0.00050 0.00135 -1.30404 D20 3.12210 0.00029 0.00036 0.00017 0.00053 3.12263 D21 0.93603 0.00020 -0.00035 0.00005 -0.00029 0.93573 D22 0.78071 0.00006 -0.01366 -0.00067 -0.01432 0.76638 D23 2.66422 0.00010 -0.01351 -0.00050 -0.01402 2.65020 D24 -1.33881 0.00019 -0.01271 -0.00076 -0.01347 -1.35228 D25 -1.80601 0.00003 -0.00342 -0.00695 -0.01037 -1.81638 D26 2.59604 0.00009 -0.00277 -0.00719 -0.00995 2.58609 D27 0.28686 -0.00003 -0.00290 -0.00660 -0.00951 0.27735 D28 2.48577 -0.00019 -0.01542 -0.03736 -0.05278 2.43300 D29 0.37865 -0.00021 -0.01668 -0.03872 -0.05541 0.32323 D30 -1.71406 -0.00015 -0.01644 -0.03787 -0.05432 -1.76838 D31 -2.34819 -0.00005 -0.00035 0.00217 0.00182 -2.34637 D32 -0.39011 -0.00004 -0.00128 0.00280 0.00152 -0.38859 D33 1.79551 -0.00006 -0.00099 0.00219 0.00121 1.79672 D34 -2.67237 0.00011 -0.00668 0.00232 -0.00435 -2.67672 D35 1.63694 0.00007 -0.00620 0.00200 -0.00422 1.63272 D36 -0.52846 0.00011 -0.00697 0.00270 -0.00426 -0.53272 D37 -2.32661 0.00013 -0.00415 0.00259 -0.00156 -2.32818 D38 -0.10009 0.00001 -0.00438 0.00271 -0.00169 -0.10178 D39 1.94012 0.00007 -0.00447 0.00295 -0.00152 1.93859 D40 2.50389 0.00000 0.00332 -0.00382 -0.00050 2.50338 D41 0.38492 -0.00003 0.00484 -0.00387 0.00098 0.38590 D42 -1.67029 -0.00000 0.00387 -0.00322 0.00064 -1.66965 D43 1.17049 -0.00002 -0.00011 0.00034 0.00024 1.17073 D44 -0.96889 0.00002 0.00038 0.00017 0.00054 -0.96835 D45 -3.04447 -0.00001 0.00090 -0.00009 0.00081 -3.04365 D46 -1.85706 -0.00000 0.00126 0.00315 0.00442 -1.85265 D47 2.28674 0.00004 0.00175 0.00298 0.00472 2.29146 D48 0.21116 0.00001 0.00227 0.00272 0.00499 0.21615 D49 0.09295 0.00002 0.00113 0.00262 0.00376 0.09671 D50 -3.06286 -0.00001 0.00200 0.00219 0.00419 -3.05868 D51 3.11940 -0.00000 -0.00023 -0.00023 -0.00046 3.11893 D52 -0.03642 -0.00003 0.00063 -0.00066 -0.00003 -0.03645 D53 3.06837 -0.00003 -0.00081 -0.00235 -0.00316 3.06521 D54 -0.07981 -0.00004 -0.00082 -0.00285 -0.00367 -0.08348 D55 0.04258 0.00000 0.00060 0.00051 0.00111 0.04369 D56 -3.10559 -0.00001 0.00059 0.00001 0.00059 -3.10500 D57 3.13802 0.00003 -0.00159 0.00014 -0.00145 3.13656 D58 0.01058 0.00005 -0.00246 0.00057 -0.00189 0.00869 D59 -0.00517 -0.00002 -0.00018 0.00017 -0.00001 -0.00518 D60 -3.13261 0.00001 -0.00105 0.00061 -0.00044 -3.13305 D61 -3.13336 -0.00004 0.00201 0.00020 0.00221 -3.13114 D62 0.01086 -0.00005 0.00272 -0.00025 0.00247 0.01332 D63 0.00985 0.00000 0.00059 0.00017 0.00076 0.01060 D64 -3.12912 -0.00001 0.00129 -0.00028 0.00101 -3.12811 D65 1.18455 0.00000 -0.00225 -0.00136 -0.00363 1.18092 D66 -3.04246 0.00000 -0.00406 -0.00093 -0.00499 -3.04744 D67 -0.92719 -0.00000 -0.00264 -0.00135 -0.00399 -0.93118 D68 -2.99365 -0.00000 -0.00097 0.00010 -0.00089 -2.99454 D69 -0.93747 -0.00000 -0.00279 0.00052 -0.00224 -0.93972 D70 1.17780 -0.00001 -0.00136 0.00011 -0.00124 1.17655 D71 -0.87554 -0.00000 -0.00082 0.00001 -0.00083 -0.87637 D72 1.18064 -0.00000 -0.00264 0.00043 -0.00218 1.17845 D73 -2.98728 -0.00001 -0.00121 0.00002 -0.00119 -2.98846 D74 1.81036 0.00002 0.00091 0.00019 0.00111 1.81147 D75 -0.22024 -0.00001 0.00226 -0.00046 0.00180 -0.21845 D76 -2.34172 0.00001 0.00176 -0.00025 0.00152 -2.34019 D77 -2.32012 -0.00003 0.00004 0.00020 0.00025 -2.31987 D78 1.93246 -0.00006 0.00139 -0.00045 0.00094 1.93340 D79 -0.18901 -0.00004 0.00089 -0.00024 0.00066 -0.18835 D80 -0.26199 -0.00001 -0.00010 0.00027 0.00016 -0.26183 D81 -2.29259 -0.00003 0.00124 -0.00039 0.00085 -2.29174 D82 1.86912 -0.00001 0.00075 -0.00017 0.00058 1.86970 D83 -2.57663 0.00002 -0.00330 0.00388 0.00057 -2.57606 D84 -0.49998 -0.00000 -0.00307 0.00335 0.00028 -0.49970 D85 1.55662 0.00001 -0.00328 0.00411 0.00083 1.55745 D86 1.61588 -0.00001 -0.00125 0.00384 0.00259 1.61847 D87 -2.59066 -0.00003 -0.00102 0.00332 0.00230 -2.58836 D88 -0.53406 -0.00002 -0.00123 0.00408 0.00285 -0.53121 D89 -0.50824 0.00000 -0.00259 0.00346 0.00088 -0.50736 D90 1.56841 -0.00002 -0.00236 0.00294 0.00058 1.56899 D91 -2.65818 -0.00001 -0.00257 0.00370 0.00114 -2.65704 D92 0.46490 0.00001 0.00106 -0.00225 -0.00119 0.46371 D93 -1.57314 -0.00005 0.00157 -0.00241 -0.00083 -1.57396 D94 2.64364 -0.00004 0.00193 -0.00336 -0.00142 2.64222 D95 2.46467 0.00006 0.00003 -0.00154 -0.00150 2.46317 D96 0.42663 0.00000 0.00055 -0.00170 -0.00113 0.42549 D97 -1.63978 0.00001 0.00091 -0.00265 -0.00173 -1.64151 D98 -1.70560 0.00003 0.00056 -0.00149 -0.00093 -1.70653 D99 2.53954 -0.00002 0.00107 -0.00164 -0.00056 2.53898 D100 0.47314 -0.00001 0.00143 -0.00259 -0.00116 0.47198 D101 3.13722 0.00001 -0.00044 -0.00047 -0.00091 3.13631 D102 -0.01243 0.00002 -0.00062 0.00021 -0.00041 -0.01284 D103 -0.00721 0.00002 -0.00120 0.00002 -0.00118 -0.00839 D104 3.12633 0.00003 -0.00138 0.00070 -0.00068 3.12565 D105 -0.01855 -0.00000 -0.00026 -0.00016 -0.00042 -0.01897 D106 3.13135 -0.00001 -0.00007 -0.00086 -0.00094 3.13042 D107 3.13009 0.00001 -0.00025 0.00038 0.00013 3.13022 D108 -0.00319 0.00000 -0.00006 -0.00033 -0.00039 -0.00357 Item Value Threshold Converged? Maximum Force 0.000971 0.002500 YES RMS Force 0.000137 0.001667 YES Maximum Displacement 0.142223 0.010000 NO RMS Displacement 0.039813 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.878061 0.000000 3 P 2.766028 5.235750 0.000000 4 O 1.585209 1.696783 4.091542 0.000000 5 O 1.634658 3.748432 1.654210 2.565320 0.000000 6 O 3.999977 1.583840 6.523741 2.512502 4.955572 7 O 1.584774 4.045467 3.243102 2.484365 2.555601 8 O 3.153681 1.590766 5.604352 2.560895 4.405230 9 O 3.275460 5.335150 1.586571 4.613778 2.551128 10 O 4.070598 6.165804 1.590206 5.110198 2.557972 11 O 8.380436 6.809379 10.414391 6.894493 8.828869 12 O 7.169171 5.386663 8.911134 5.687155 7.302649 13 O 6.483211 4.470811 8.989400 4.957297 7.387767 14 O 1.497991 3.144437 3.149163 2.589101 2.555613 15 O 3.527829 1.473191 5.240876 2.621826 3.807245 16 O 3.100758 5.922941 1.488027 4.533376 2.556673 17 O 8.736838 6.123763 11.129821 7.191976 9.500511 18 O 11.864661 9.484398 14.547132 10.480185 13.015056 19 N 8.781908 6.615815 11.330630 7.273439 9.730041 20 N 10.138631 7.631044 12.724564 8.665861 11.138773 21 C 5.175140 2.645932 7.471966 3.626994 5.842159 22 C 7.805499 5.848638 10.242722 6.278103 8.633982 23 C 5.868262 3.808083 8.157750 4.287617 6.513477 24 C 8.194613 6.213366 10.390360 6.633064 8.754453 25 C 7.174175 5.049152 9.254670 5.604050 7.604664 26 C 9.108897 6.637932 11.629701 7.585397 10.015257 27 C 10.878657 8.541127 13.544021 9.458189 11.990914 28 C 9.511551 7.539693 12.133268 8.081364 10.581770 29 C 10.503545 8.431085 13.180799 9.106696 11.646598 30 H 2.128658 4.875503 2.751618 3.320735 2.587500 31 H 2.687458 2.146496 4.931400 2.636961 3.945655 32 H 4.562911 6.791965 2.141494 5.578589 3.096709 33 H 2.811052 4.703052 2.134781 4.131250 2.583289 34 H 8.090914 6.612809 9.941138 6.633685 8.369053 35 H 7.918133 6.035465 9.539179 6.457724 7.950430 36 H 10.532068 7.891655 13.071676 9.072453 11.492855 37 H 5.125174 2.691420 7.120420 3.649336 5.495840 38 H 5.948498 3.202097 8.293364 4.462552 6.698827 39 H 8.032386 6.398695 10.452008 6.576041 8.889525 40 H 5.355316 3.799352 7.529714 3.829638 5.908679 41 H 9.186942 7.052726 11.372912 7.611851 9.727652 42 H 7.607820 5.199319 9.684082 6.043280 8.036023 43 H 9.386257 7.692663 11.974893 8.008007 10.460079 44 H 11.168680 9.243728 13.868208 9.830709 12.372677 6 7 8 9 10 6 O 0.000000 7 O 4.757367 0.000000 8 O 2.469792 4.210598 0.000000 9 O 6.814016 4.143604 5.413287 0.000000 10 O 7.424929 4.575940 6.792265 2.468312 0.000000 11 O 5.466102 8.467799 7.915092 11.266475 10.842810 12 O 4.422125 7.676862 6.776865 9.616976 9.136293 13 O 2.897939 6.757964 5.167136 9.527634 9.790585 14 O 4.484257 2.648338 2.760613 2.907749 4.570042 15 O 2.621463 4.931718 2.656131 5.183304 5.860081 16 O 7.038865 2.818196 6.130279 2.657013 2.623742 17 O 4.757246 9.361042 6.737609 11.407530 11.792077 18 O 8.084751 12.199521 9.455926 14.737430 15.504159 19 N 5.044735 9.019302 7.104547 11.812436 12.132094 20 N 6.204101 10.596648 7.868562 12.959862 13.561070 21 C 1.453027 5.967050 3.735484 7.799913 8.151599 22 C 4.288106 7.984313 6.576932 10.856684 10.965564 23 C 2.419304 6.327808 4.887732 8.725189 8.791476 24 C 4.785436 8.483096 7.226625 11.060830 10.900693 25 C 3.796581 7.689973 6.225595 9.837727 9.695343 26 C 5.160179 9.567213 7.089887 11.955615 12.396345 27 C 7.081633 11.181889 8.631837 13.813410 14.469083 28 C 5.971380 9.577306 7.842223 12.641324 13.030207 29 C 6.904313 10.610941 8.561164 13.588802 14.133122 30 H 5.697505 0.990870 5.019599 3.794149 4.080399 31 H 3.314812 3.813136 0.988429 4.603447 6.206092 32 H 7.940394 4.772339 7.468174 3.282406 0.972778 33 H 6.201106 3.829713 4.576968 0.984892 3.300525 34 H 5.417814 8.242041 7.860117 10.826461 10.247714 35 H 5.147328 8.518249 7.438549 10.189630 9.658439 36 H 6.567396 11.115467 8.098863 13.206666 13.878379 37 H 2.094603 6.078037 4.042486 7.435579 7.617733 38 H 2.065734 6.804811 3.963064 8.467522 9.013342 39 H 4.863211 7.995479 7.087638 11.181107 11.200837 40 H 2.618556 5.646205 4.991129 8.266053 8.125156 41 H 5.631416 9.539201 8.029452 11.989285 11.846650 42 H 4.021961 8.293407 6.302828 10.114841 10.113103 43 H 6.134266 9.278586 8.022029 12.594069 12.882147 44 H 7.732367 11.162206 9.280401 14.299588 14.873526 11 12 13 14 15 11 O 0.000000 12 O 2.637085 0.000000 13 O 3.207209 3.548826 0.000000 14 O 9.443168 8.166079 7.193240 0.000000 15 O 7.254121 5.350661 5.286343 3.704108 0.000000 16 O 10.710311 9.527620 9.300168 3.585931 6.241256 17 O 4.337044 4.287657 3.026313 9.182903 6.427165 18 O 7.484512 8.547577 6.082482 12.077304 10.177167 19 N 3.586106 4.791972 2.352862 9.381593 7.336178 20 N 5.637392 6.344494 4.186719 10.460279 8.189118 21 C 4.572203 3.251062 2.404189 5.744294 3.029427 22 C 2.388088 3.621430 1.415385 8.582796 6.559767 23 C 3.108428 2.412745 1.429072 6.685286 4.337584 24 C 1.414747 2.469407 2.395887 9.080982 6.621877 25 C 2.427720 1.427628 2.374383 8.017923 5.240088 26 C 4.389038 4.983650 2.977771 9.561359 7.166344 27 C 6.298764 7.413262 4.914814 11.190769 9.257891 28 C 4.414437 6.023160 3.316724 10.085072 8.415591 29 C 5.675243 7.190800 4.465622 10.943115 9.299238 30 H 9.284155 8.443079 7.715997 3.001845 5.608390 31 H 8.704034 7.505439 6.054893 1.914418 2.991770 32 H 10.983920 9.396370 10.137319 5.232281 6.576568 33 H 10.941263 9.363344 8.975193 2.077474 4.683057 34 H 0.977074 1.972131 3.612124 9.212051 6.906595 35 H 3.148996 0.969745 4.297337 8.865040 5.810525 36 H 6.333197 6.735398 4.862953 10.760502 8.314718 37 H 4.914427 3.009648 3.347573 5.733190 2.539202 38 H 4.985065 3.823425 2.585223 6.307966 3.505353 39 H 2.336587 4.177013 2.067199 8.901382 7.231852 40 H 3.084923 2.449053 2.080024 6.369559 4.393059 41 H 2.078259 3.068784 3.235390 10.013957 7.359540 42 H 3.317319 2.090883 2.881973 8.295581 5.215304 43 H 4.230805 6.138048 3.441427 10.061129 8.662738 44 H 6.428915 8.130740 5.322077 11.598794 10.194406 16 17 18 19 20 16 O 0.000000 17 O 11.708281 0.000000 18 O 14.857943 4.569410 0.000000 19 N 11.625191 2.307526 4.061484 0.000000 20 N 13.150162 2.284002 2.286926 2.334783 0.000000 21 C 8.109614 3.661980 7.565329 4.355693 5.468808 22 C 10.522330 2.797202 5.527801 1.469087 3.693212 23 C 8.625207 3.385480 7.212299 3.475206 5.120964 24 C 10.798133 2.926687 6.419331 2.564569 4.403317 25 C 9.820665 2.950238 7.168051 3.464160 4.961080 26 C 12.074225 1.223381 3.591266 1.400021 1.378792 27 C 13.844018 3.619408 1.218540 2.846101 1.414473 28 C 12.289592 3.549057 3.576657 1.383034 2.675476 29 C 13.345643 4.070269 2.396133 2.408487 2.385896 30 H 1.966332 10.316884 13.188462 9.985990 11.583697 31 H 5.439748 7.716150 10.399338 8.048971 8.849369 32 H 2.663459 12.267323 15.973547 12.481983 14.032359 33 H 3.012527 10.817793 13.985789 11.214924 12.273911 34 H 10.306100 4.745848 8.283350 4.364130 6.320093 35 H 10.245739 4.422427 8.774934 5.237532 6.549361 36 H 13.587185 2.471049 2.482255 3.241283 1.014318 37 H 7.914912 4.257624 8.443451 5.227062 6.271879 38 H 8.965625 2.967757 6.799737 4.039500 4.712563 39 H 10.587911 3.842165 5.921953 2.053147 4.386939 40 H 7.905923 4.443348 8.110795 4.231834 6.094169 41 H 11.834336 2.687675 6.020776 2.636018 4.040597 42 H 10.362758 2.337665 6.841449 3.588228 4.564213 43 H 12.015807 4.385223 4.508833 2.081671 3.757290 44 H 13.940330 5.151861 2.704726 3.389408 3.376794 21 22 23 24 25 21 C 0.000000 22 C 3.575401 0.000000 23 C 1.513285 2.346180 0.000000 24 C 3.723923 1.546603 2.414137 0.000000 25 C 2.530946 2.435094 1.537521 1.549776 0.000000 26 C 4.296916 2.474488 3.803163 3.092804 3.592128 27 C 6.529125 4.312099 6.064615 5.246310 6.035443 28 C 5.513258 2.467471 4.617257 3.694290 4.757685 29 C 6.476849 3.731473 5.765215 4.866641 5.869889 30 H 6.874112 8.920645 7.237073 9.367100 8.554652 31 H 4.599052 7.469912 5.721683 8.096574 7.067418 32 H 8.649660 11.254972 9.148546 11.163618 10.029822 33 H 7.271280 10.340165 8.264446 10.645845 9.446397 34 H 4.473415 3.094727 3.107269 1.920759 2.305027 35 H 3.863486 4.232421 3.214272 2.903262 1.962309 36 H 5.771309 4.492583 5.629941 5.023748 5.384497 37 H 1.093304 4.371197 2.149722 4.172969 2.728626 38 H 1.092873 3.626046 2.146884 3.885883 2.834682 39 H 4.364349 1.094422 3.024762 2.144175 3.232841 40 H 2.151211 2.905586 1.098839 2.893289 2.160237 41 H 4.459375 2.203909 3.335210 1.096479 2.215485 42 H 2.604206 2.963190 2.180849 2.181551 1.090686 43 H 5.807332 2.580076 4.750470 3.844554 5.006471 44 H 7.418360 4.592417 6.673726 5.767698 6.844419 26 27 28 29 30 26 C 0.000000 27 C 2.518617 0.000000 28 C 2.418815 2.429924 0.000000 29 C 2.846954 1.455055 1.349414 0.000000 30 H 10.543226 12.169842 10.539301 11.583300 0.000000 31 H 8.071792 9.586830 8.755387 9.483328 4.497024 32 H 12.834545 14.906549 13.344950 14.491026 4.169571 33 H 11.327891 13.097203 12.010466 12.902535 3.660238 34 H 5.012199 7.101707 5.305068 6.564233 9.010093 35 H 5.242940 7.692305 6.512196 7.601209 9.263032 36 H 2.028788 2.072315 3.689714 3.306323 12.098924 37 H 5.076035 7.422985 6.457612 7.435501 6.904928 38 H 3.673915 5.846800 5.216582 6.005260 7.729224 39 H 3.338503 4.714156 2.464547 3.813612 8.904223 40 H 4.775883 6.935226 5.228343 6.465615 6.510723 41 H 2.867821 4.922307 3.739323 4.722598 10.429540 42 H 3.280652 5.797312 4.964105 5.899327 9.169257 43 H 3.359869 3.432312 1.084587 2.131345 10.211657 44 H 3.928536 2.187254 2.125653 1.081641 12.119950 31 32 33 34 35 31 H 0.000000 32 H 6.909062 0.000000 33 H 3.714501 4.104575 0.000000 34 H 8.600577 10.370979 10.570294 0.000000 35 H 8.172929 9.937594 9.962360 2.475297 0.000000 36 H 9.079242 14.401096 12.508481 6.932688 6.832883 37 H 4.787648 8.137267 7.000652 4.604183 3.483389 38 H 4.903322 9.569538 7.867539 5.015030 4.273038 39 H 7.924458 11.409623 10.689850 3.171406 4.857949 40 H 5.703028 8.393134 7.885482 2.919758 3.392323 41 H 8.933480 12.132622 11.563286 2.577419 3.180847 42 H 7.183619 10.529017 9.685128 3.239295 2.195575 43 H 8.882202 13.126023 11.997268 5.155493 6.721471 44 H 10.168940 15.203466 13.599863 7.356095 8.573131 36 37 38 39 40 36 H 0.000000 37 H 6.480969 0.000000 38 H 4.890183 1.791438 0.000000 39 H 5.284712 5.159989 4.560357 0.000000 40 H 6.667147 2.534575 3.053476 3.244374 0.000000 41 H 4.572825 4.852602 4.410401 2.820449 3.937645 42 H 4.798196 2.708768 2.528338 3.935719 3.034873 43 H 4.771024 6.753234 5.700246 2.103819 5.147188 44 H 4.219764 8.405977 6.986853 4.475092 7.291563 41 42 43 44 41 H 0.000000 42 H 2.395140 0.000000 43 H 4.072101 5.425401 0.000000 44 H 5.647922 6.939456 2.488027 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.808824 -0.646644 0.618430 2 15 0 -1.401813 -0.861180 -0.944741 3 15 0 -6.375173 0.300277 0.208421 4 8 0 -2.316183 -0.201809 0.323418 5 8 0 -4.751580 0.534200 -0.005209 6 8 0 0.059343 -0.587513 -0.398229 7 8 0 -3.930918 -0.484599 2.190162 8 8 0 -1.563146 -2.424845 -0.700900 9 8 0 -6.735862 -0.835040 -0.839514 10 8 0 -7.040798 1.583778 -0.453640 11 8 0 3.543218 3.345706 1.108649 12 8 0 1.900266 3.394679 -0.953517 13 8 0 2.602908 0.312551 0.659228 14 8 0 -4.190848 -1.959115 0.005686 15 8 0 -1.777662 -0.271844 -2.241550 16 8 0 -6.640730 0.074718 1.655082 17 8 0 4.604958 0.131732 -1.602999 18 8 0 7.866236 -2.656677 -0.031901 19 7 0 4.943394 0.072344 0.678800 20 7 0 6.217100 -1.250872 -0.762720 21 6 0 0.978939 0.280995 -1.113300 22 6 0 3.818510 0.979255 0.944066 23 6 0 1.732940 1.137051 -0.118976 24 6 0 3.816909 2.320133 0.173339 25 6 0 2.629808 2.175669 -0.812424 26 6 0 5.206994 -0.320600 -0.638837 27 6 0 6.996675 -1.851978 0.252991 28 6 0 5.635595 -0.490451 1.735636 29 6 0 6.623296 -1.397263 1.583782 30 1 0 -4.879531 -0.329240 2.430618 31 1 0 -2.517445 -2.662721 -0.602308 32 1 0 -7.346030 2.208971 0.226261 33 1 0 -6.053180 -1.544562 -0.816362 34 1 0 2.873646 3.914449 0.681008 35 1 0 2.256136 3.877154 -1.715737 36 1 0 6.423088 -1.538083 -1.713467 37 1 0 0.425213 0.915281 -1.810713 38 1 0 1.678159 -0.356253 -1.660453 39 1 0 3.879413 1.216640 2.010696 40 1 0 1.023396 1.660389 0.536853 41 1 0 4.769981 2.497810 -0.338862 42 1 0 2.983016 1.806269 -1.775951 43 1 0 5.326419 -0.138943 2.713992 44 1 0 7.149808 -1.808490 2.434444 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3246922 0.0469872 0.0447681 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3643.5065703515 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17368056 A.U. after 11 cycles Convg = 0.6225D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000882705 RMS 0.000158521 Step number 45 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 1.17D-01 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00027 0.00246 0.00339 0.00402 0.00460 Eigenvalues --- 0.00575 0.00918 0.01184 0.01264 0.01594 Eigenvalues --- 0.02116 0.02482 0.02591 0.02604 0.02660 Eigenvalues --- 0.02729 0.02816 0.02849 0.02943 0.03379 Eigenvalues --- 0.03579 0.04221 0.04338 0.04503 0.04992 Eigenvalues --- 0.05196 0.05371 0.05409 0.05493 0.05519 Eigenvalues --- 0.05729 0.05773 0.06021 0.06568 0.06726 Eigenvalues --- 0.06916 0.07706 0.08368 0.08845 0.11242 Eigenvalues --- 0.11765 0.13354 0.13901 0.14350 0.14668 Eigenvalues --- 0.15069 0.15284 0.15579 0.15701 0.15845 Eigenvalues --- 0.15952 0.16001 0.16008 0.16037 0.16098 Eigenvalues --- 0.16199 0.16546 0.17034 0.17374 0.17555 Eigenvalues --- 0.18235 0.18937 0.19096 0.20634 0.21165 Eigenvalues --- 0.21494 0.21675 0.22145 0.22411 0.22452 Eigenvalues --- 0.23149 0.23563 0.23738 0.24542 0.24720 Eigenvalues --- 0.25059 0.25463 0.26695 0.28045 0.28395 Eigenvalues --- 0.28994 0.32091 0.33683 0.33851 0.34041 Eigenvalues --- 0.34313 0.34362 0.34901 0.36240 0.37651 Eigenvalues --- 0.38403 0.41220 0.42038 0.42847 0.46994 Eigenvalues --- 0.48487 0.48538 0.49087 0.50981 0.51323 Eigenvalues --- 0.51554 0.53263 0.55336 0.56255 0.58876 Eigenvalues --- 0.61080 0.61662 0.62634 0.66165 0.71104 Eigenvalues --- 0.76991 0.77371 0.78056 0.83546 0.90988 Eigenvalues --- 0.91122 0.93943 0.94584 0.95536 0.97241 Eigenvalues --- 0.98307 0.99093 1.00044 1.00360 1.00982 Eigenvalues --- 1.035151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.72153 0.27847 Cosine: 0.996 > 0.500 Length: 0.955 GDIIS step was calculated using 2 of the last 45 vectors. Iteration 1 RMS(Cart)= 0.04875143 RMS(Int)= 0.00028546 Iteration 2 RMS(Cart)= 0.00140017 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99561 0.00014 -0.00003 0.00120 0.00117 2.99678 R2 3.08906 -0.00022 -0.00013 0.00069 0.00056 3.08962 R3 2.99479 0.00001 0.00024 -0.00120 -0.00095 2.99384 R4 2.83079 0.00013 -0.00006 -0.00021 -0.00027 2.83052 R5 3.20645 -0.00075 -0.00051 -0.00079 -0.00130 3.20516 R6 2.99302 0.00056 0.00003 0.00137 0.00140 2.99442 R7 3.00611 0.00017 0.00020 -0.00011 0.00009 3.00620 R8 2.78393 -0.00043 -0.00010 0.00009 -0.00001 2.78392 R9 3.12600 -0.00065 0.00014 -0.00290 -0.00275 3.12325 R10 2.99819 0.00002 0.00001 -0.00003 -0.00001 2.99817 R11 3.00505 0.00004 0.00007 -0.00018 -0.00011 3.00494 R12 2.81196 -0.00027 -0.00009 0.00027 0.00018 2.81215 R13 2.74582 -0.00026 -0.00001 -0.00045 -0.00045 2.74537 R14 1.87247 -0.00052 -0.00029 0.00076 0.00047 1.87294 R15 1.86786 -0.00088 -0.00059 0.00152 0.00092 1.86878 R16 1.86118 0.00044 0.00032 -0.00153 -0.00121 1.85996 R17 1.83828 -0.00027 -0.00007 -0.00007 -0.00014 1.83815 R18 2.67348 0.00015 -0.00000 0.00008 0.00008 2.67356 R19 1.84640 -0.00000 -0.00001 -0.00011 -0.00012 1.84628 R20 2.69783 0.00014 -0.00005 0.00074 0.00069 2.69851 R21 1.83255 -0.00012 -0.00005 -0.00004 -0.00009 1.83246 R22 2.67469 0.00014 0.00012 -0.00052 -0.00040 2.67429 R23 2.70055 -0.00017 -0.00016 0.00084 0.00067 2.70123 R24 2.31186 0.00016 -0.00001 0.00026 0.00025 2.31211 R25 2.30271 -0.00002 -0.00001 0.00004 0.00003 2.30274 R26 2.77617 -0.00005 -0.00013 0.00136 0.00123 2.77740 R27 2.64566 -0.00019 0.00001 -0.00060 -0.00059 2.64507 R28 2.61355 0.00011 0.00006 -0.00004 0.00002 2.61358 R29 2.60554 0.00002 0.00001 0.00005 0.00006 2.60560 R30 2.67297 0.00001 0.00000 -0.00002 -0.00002 2.67295 R31 1.91678 -0.00005 -0.00001 0.00001 -0.00000 1.91678 R32 2.85969 0.00011 -0.00004 0.00042 0.00038 2.86007 R33 2.06605 0.00005 0.00001 0.00012 0.00013 2.06618 R34 2.06523 -0.00000 0.00002 -0.00005 -0.00003 2.06520 R35 2.92266 -0.00005 0.00002 -0.00052 -0.00049 2.92216 R36 2.06816 -0.00007 -0.00004 0.00002 -0.00002 2.06814 R37 2.90549 0.00017 0.00013 -0.00047 -0.00034 2.90515 R38 2.07651 0.00004 0.00003 -0.00006 -0.00003 2.07648 R39 2.92865 -0.00019 -0.00025 0.00036 0.00011 2.92876 R40 2.07204 0.00011 0.00009 -0.00021 -0.00011 2.07193 R41 2.06110 0.00003 -0.00001 -0.00007 -0.00008 2.06102 R42 2.74965 -0.00003 -0.00001 -0.00004 -0.00005 2.74961 R43 2.55002 -0.00003 -0.00001 -0.00001 -0.00002 2.55000 R44 2.04957 -0.00006 -0.00003 0.00005 0.00002 2.04959 R45 2.04401 -0.00003 -0.00001 0.00004 0.00003 2.04403 A1 1.84350 -0.00013 -0.00046 0.00050 0.00005 1.84355 A2 1.80125 -0.00002 -0.00011 -0.00059 -0.00070 1.80055 A3 1.99311 0.00018 0.00025 0.00009 0.00034 1.99345 A4 1.83390 -0.00013 -0.00006 -0.00100 -0.00107 1.83283 A5 1.90687 0.00000 0.00034 -0.00023 0.00011 1.90697 A6 2.06646 0.00006 -0.00006 0.00112 0.00106 2.06753 A7 1.74376 -0.00010 -0.00064 0.00170 0.00105 1.74482 A8 1.78520 0.00009 -0.00002 0.00055 0.00053 1.78573 A9 1.94439 -0.00003 0.00048 -0.00122 -0.00074 1.94366 A10 1.78290 -0.00008 0.00052 -0.00252 -0.00200 1.78090 A11 2.06007 0.00002 -0.00005 0.00039 0.00034 2.06041 A12 2.09703 0.00008 -0.00035 0.00124 0.00088 2.09792 A13 1.81215 0.00020 0.00020 0.00064 0.00084 1.81300 A14 1.81618 -0.00008 -0.00006 -0.00020 -0.00026 1.81592 A15 1.89879 -0.00012 -0.00010 0.00033 0.00022 1.89902 A16 1.77973 -0.00007 -0.00026 -0.00001 -0.00027 1.77946 A17 2.08645 0.00017 0.00032 -0.00150 -0.00117 2.08527 A18 2.04026 -0.00009 -0.00012 0.00086 0.00074 2.04100 A19 2.13822 0.00066 0.00019 0.00189 0.00208 2.14030 A20 1.99834 -0.00009 0.00036 -0.00045 -0.00009 1.99825 A21 2.11452 -0.00022 -0.00068 0.00140 0.00072 2.11524 A22 1.90759 -0.00019 -0.00006 -0.00084 -0.00090 1.90669 A23 1.92812 0.00029 0.00034 -0.00017 0.00018 1.92830 A24 1.92027 -0.00008 -0.00006 0.00037 0.00030 1.92057 A25 1.93808 0.00007 -0.00010 0.00124 0.00114 1.93922 A26 1.83919 0.00018 0.00016 -0.00042 -0.00026 1.83893 A27 1.89123 0.00002 0.00007 -0.00024 -0.00016 1.89106 A28 1.93977 -0.00001 -0.00002 0.00021 0.00019 1.93996 A29 2.07988 -0.00019 0.00010 -0.00015 -0.00005 2.07982 A30 2.09031 0.00011 0.00001 -0.00065 -0.00065 2.08966 A31 2.10683 0.00008 0.00001 -0.00002 -0.00001 2.10682 A32 2.24718 -0.00003 0.00002 -0.00017 -0.00016 2.24702 A33 2.00870 0.00002 -0.00000 0.00005 0.00005 2.00875 A34 2.02731 0.00001 -0.00002 0.00012 0.00011 2.02742 A35 1.90721 0.00011 -0.00069 0.00335 0.00266 1.90987 A36 1.91788 -0.00010 -0.00019 -0.00025 -0.00045 1.91744 A37 1.87840 -0.00006 0.00085 -0.00331 -0.00246 1.87594 A38 1.92122 0.00000 -0.00015 0.00031 0.00016 1.92138 A39 1.91775 0.00007 0.00027 -0.00017 0.00010 1.91785 A40 1.92086 -0.00002 -0.00008 0.00003 -0.00004 1.92082 A41 1.90763 0.00008 0.00025 -0.00033 -0.00008 1.90755 A42 1.88305 0.00003 -0.00004 0.00014 0.00010 1.88315 A43 1.92421 -0.00005 -0.00025 0.00067 0.00042 1.92463 A44 2.03312 -0.00022 -0.00009 -0.00002 -0.00011 2.03301 A45 1.84136 0.00008 0.00000 -0.00079 -0.00078 1.84057 A46 1.87306 0.00007 0.00010 0.00039 0.00049 1.87355 A47 1.91214 0.00007 0.00037 -0.00027 0.00010 1.91224 A48 1.85483 -0.00005 0.00003 0.00036 0.00040 1.85523 A49 1.92076 0.00000 -0.00006 -0.00089 -0.00095 1.91981 A50 1.95674 0.00007 0.00016 0.00003 0.00019 1.95692 A51 1.91755 -0.00007 -0.00042 0.00108 0.00066 1.91821 A52 1.90088 -0.00002 -0.00007 -0.00038 -0.00045 1.90043 A53 1.87469 0.00003 0.00001 -0.00062 -0.00061 1.87408 A54 1.91761 0.00008 0.00017 -0.00061 -0.00045 1.91717 A55 1.93854 -0.00004 -0.00004 0.00018 0.00014 1.93869 A56 1.81002 -0.00004 -0.00000 0.00018 0.00018 1.81020 A57 1.95237 -0.00001 -0.00013 0.00085 0.00073 1.95309 A58 1.96468 -0.00002 -0.00001 -0.00002 -0.00003 1.96465 A59 1.90000 0.00004 0.00008 0.00028 0.00036 1.90036 A60 1.95487 -0.00007 0.00006 -0.00076 -0.00071 1.95416 A61 1.94698 -0.00001 0.00006 -0.00043 -0.00037 1.94662 A62 1.79559 0.00008 -0.00003 0.00005 0.00002 1.79561 A63 1.93751 -0.00005 -0.00010 0.00074 0.00064 1.93815 A64 1.92349 0.00001 -0.00008 0.00018 0.00010 1.92359 A65 2.14755 -0.00009 -0.00000 0.00004 0.00004 2.14759 A66 2.14025 0.00010 0.00002 -0.00023 -0.00020 2.14005 A67 1.99530 -0.00001 -0.00002 0.00018 0.00016 1.99546 A68 2.10140 -0.00000 0.00001 0.00003 0.00003 2.10143 A69 2.21846 -0.00003 -0.00002 -0.00002 -0.00004 2.21842 A70 1.96333 0.00004 0.00001 -0.00000 0.00001 1.96333 A71 2.15772 -0.00007 -0.00001 -0.00003 -0.00004 2.15768 A72 1.99846 0.00003 -0.00001 0.00004 0.00003 1.99848 A73 2.12699 0.00003 0.00002 -0.00001 0.00001 2.12699 A74 2.09526 -0.00001 0.00000 -0.00002 -0.00002 2.09525 A75 2.06641 0.00002 0.00001 0.00002 0.00003 2.06644 A76 2.12149 -0.00001 -0.00001 0.00000 -0.00001 2.12148 D1 -1.77113 0.00001 -0.00090 -0.00337 -0.00428 -1.77541 D2 2.59114 0.00021 -0.00063 -0.00222 -0.00286 2.58829 D3 0.32452 0.00003 -0.00065 -0.00327 -0.00392 0.32061 D4 -3.12346 0.00008 -0.00028 0.00347 0.00318 -3.12027 D5 -1.22591 -0.00004 -0.00060 0.00262 0.00202 -1.22389 D6 1.00835 -0.00006 -0.00050 0.00319 0.00269 1.01104 D7 2.69094 0.00010 -0.00011 0.00963 0.00952 2.70046 D8 0.76288 0.00030 0.00045 0.00965 0.01010 0.77299 D9 -1.37111 0.00036 0.00010 0.01003 0.01013 -1.36098 D10 -2.72733 0.00013 -0.00097 0.01014 0.00917 -2.71817 D11 -0.89687 0.00004 -0.00060 0.00808 0.00748 -0.88939 D12 1.36517 0.00018 -0.00076 0.00925 0.00849 1.37366 D13 -2.04847 0.00004 -0.00900 0.03044 0.02143 -2.02704 D14 2.40239 -0.00002 -0.00893 0.03000 0.02107 2.42345 D15 0.06073 -0.00006 -0.00890 0.03035 0.02145 0.08218 D16 0.89061 0.00014 0.00374 -0.00775 -0.00402 0.88659 D17 2.69047 0.00004 0.00319 -0.00650 -0.00331 2.68716 D18 -1.27270 0.00005 0.00335 -0.00741 -0.00406 -1.27677 D19 -1.30404 0.00019 -0.00038 -0.00272 -0.00309 -1.30713 D20 3.12263 0.00022 -0.00015 -0.00285 -0.00300 3.11964 D21 0.93573 0.00045 0.00008 -0.00393 -0.00384 0.93189 D22 0.76638 0.00032 0.00399 0.00174 0.00573 0.77211 D23 2.65020 0.00027 0.00390 0.00171 0.00562 2.65581 D24 -1.35228 0.00021 0.00375 0.00174 0.00549 -1.34679 D25 -1.81638 0.00021 0.00289 -0.01164 -0.00875 -1.82514 D26 2.58609 0.00004 0.00277 -0.01226 -0.00949 2.57660 D27 0.27735 -0.00006 0.00265 -0.01088 -0.00823 0.26912 D28 2.43300 -0.00025 0.01470 -0.07012 -0.05542 2.37757 D29 0.32323 -0.00026 0.01543 -0.07245 -0.05702 0.26621 D30 -1.76838 -0.00014 0.01513 -0.07037 -0.05524 -1.82362 D31 -2.34637 -0.00006 -0.00051 -0.00650 -0.00701 -2.35338 D32 -0.38859 -0.00005 -0.00042 -0.00691 -0.00734 -0.39593 D33 1.79672 -0.00004 -0.00034 -0.00726 -0.00760 1.78912 D34 -2.67672 0.00016 0.00121 0.00834 0.00955 -2.66717 D35 1.63272 0.00008 0.00117 0.00853 0.00970 1.64242 D36 -0.53272 0.00013 0.00119 0.00918 0.01037 -0.52235 D37 -2.32818 0.00025 0.00044 0.00318 0.00361 -2.32457 D38 -0.10178 0.00005 0.00047 0.00302 0.00349 -0.09829 D39 1.93859 0.00013 0.00042 0.00394 0.00436 1.94295 D40 2.50338 0.00002 0.00014 -0.00297 -0.00283 2.50056 D41 0.38590 -0.00007 -0.00027 -0.00307 -0.00334 0.38256 D42 -1.66965 -0.00002 -0.00018 -0.00236 -0.00254 -1.67219 D43 1.17073 -0.00004 -0.00007 -0.00171 -0.00178 1.16895 D44 -0.96835 0.00001 -0.00015 -0.00161 -0.00176 -0.97011 D45 -3.04365 -0.00001 -0.00023 -0.00152 -0.00175 -3.04540 D46 -1.85265 -0.00004 -0.00123 0.00608 0.00485 -1.84780 D47 2.29146 0.00001 -0.00131 0.00618 0.00487 2.29633 D48 0.21615 -0.00001 -0.00139 0.00627 0.00488 0.22103 D49 0.09671 -0.00001 -0.00105 0.00563 0.00459 0.10129 D50 -3.05868 -0.00005 -0.00117 0.00552 0.00435 -3.05432 D51 3.11893 -0.00000 0.00013 -0.00228 -0.00215 3.11678 D52 -0.03645 -0.00004 0.00001 -0.00239 -0.00239 -0.03883 D53 3.06521 -0.00001 0.00088 -0.00633 -0.00545 3.05976 D54 -0.08348 -0.00002 0.00102 -0.00729 -0.00627 -0.08974 D55 0.04369 0.00000 -0.00031 0.00159 0.00129 0.04497 D56 -3.10500 -0.00001 -0.00017 0.00064 0.00047 -3.10453 D57 3.13656 0.00004 0.00041 0.00203 0.00243 3.13900 D58 0.00869 0.00008 0.00052 0.00214 0.00267 0.01136 D59 -0.00518 -0.00001 0.00000 -0.00057 -0.00057 -0.00575 D60 -3.13305 0.00003 0.00012 -0.00046 -0.00034 -3.13339 D61 -3.13114 -0.00006 -0.00062 -0.00156 -0.00217 -3.13332 D62 0.01332 -0.00007 -0.00069 -0.00083 -0.00152 0.01180 D63 0.01060 -0.00001 -0.00021 0.00107 0.00085 0.01146 D64 -3.12811 -0.00002 -0.00028 0.00179 0.00151 -3.12661 D65 1.18092 0.00002 0.00101 -0.00399 -0.00298 1.17794 D66 -3.04744 0.00004 0.00139 -0.00369 -0.00231 -3.04975 D67 -0.93118 0.00001 0.00111 -0.00340 -0.00229 -0.93347 D68 -2.99454 -0.00003 0.00025 -0.00199 -0.00174 -2.99628 D69 -0.93972 -0.00001 0.00062 -0.00169 -0.00107 -0.94079 D70 1.17655 -0.00003 0.00035 -0.00140 -0.00106 1.17550 D71 -0.87637 -0.00001 0.00023 -0.00186 -0.00163 -0.87799 D72 1.17845 0.00001 0.00061 -0.00156 -0.00095 1.17750 D73 -2.98846 -0.00001 0.00033 -0.00127 -0.00094 -2.98940 D74 1.81147 0.00003 -0.00031 -0.00248 -0.00279 1.80868 D75 -0.21845 -0.00005 -0.00050 -0.00161 -0.00211 -0.22055 D76 -2.34019 -0.00000 -0.00042 -0.00215 -0.00257 -2.34276 D77 -2.31987 0.00001 -0.00007 -0.00283 -0.00289 -2.32277 D78 1.93340 -0.00007 -0.00026 -0.00195 -0.00221 1.93119 D79 -0.18835 -0.00002 -0.00018 -0.00249 -0.00267 -0.19102 D80 -0.26183 0.00003 -0.00005 -0.00356 -0.00360 -0.26543 D81 -2.29174 -0.00005 -0.00024 -0.00269 -0.00292 -2.29466 D82 1.86970 -0.00000 -0.00016 -0.00322 -0.00338 1.86631 D83 -2.57606 0.00002 -0.00016 0.00270 0.00254 -2.57352 D84 -0.49970 -0.00001 -0.00008 0.00198 0.00190 -0.49780 D85 1.55745 0.00003 -0.00023 0.00256 0.00233 1.55978 D86 1.61847 -0.00008 -0.00072 0.00278 0.00206 1.62053 D87 -2.58836 -0.00010 -0.00064 0.00206 0.00142 -2.58694 D88 -0.53121 -0.00007 -0.00079 0.00264 0.00185 -0.52937 D89 -0.50736 -0.00002 -0.00024 0.00165 0.00141 -0.50595 D90 1.56899 -0.00004 -0.00016 0.00093 0.00077 1.56976 D91 -2.65704 -0.00001 -0.00032 0.00151 0.00120 -2.65585 D92 0.46371 0.00003 0.00033 0.00076 0.00109 0.46480 D93 -1.57396 -0.00003 0.00023 0.00075 0.00098 -1.57299 D94 2.64222 -0.00002 0.00040 -0.00022 0.00017 2.64239 D95 2.46317 0.00008 0.00042 -0.00013 0.00028 2.46345 D96 0.42549 0.00002 0.00032 -0.00014 0.00018 0.42567 D97 -1.64151 0.00003 0.00048 -0.00111 -0.00063 -1.64214 D98 -1.70653 0.00004 0.00026 0.00100 0.00126 -1.70527 D99 2.53898 -0.00003 0.00016 0.00099 0.00115 2.54013 D100 0.47198 -0.00002 0.00032 0.00002 0.00035 0.47232 D101 3.13631 0.00001 0.00025 0.00053 0.00079 3.13710 D102 -0.01284 0.00002 0.00011 0.00154 0.00165 -0.01118 D103 -0.00839 0.00003 0.00033 -0.00025 0.00008 -0.00831 D104 3.12565 0.00003 0.00019 0.00076 0.00095 3.12659 D105 -0.01897 0.00001 0.00012 -0.00016 -0.00005 -0.01902 D106 3.13042 -0.00000 0.00026 -0.00120 -0.00094 3.12948 D107 3.13022 0.00002 -0.00004 0.00087 0.00083 3.13105 D108 -0.00357 0.00001 0.00011 -0.00017 -0.00007 -0.00364 Item Value Threshold Converged? Maximum Force 0.000883 0.002500 YES RMS Force 0.000159 0.001667 YES Maximum Displacement 0.181279 0.010000 NO RMS Displacement 0.049056 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.879624 0.000000 3 P 2.764969 5.239845 0.000000 4 O 1.585827 1.696096 4.090858 0.000000 5 O 1.634954 3.752566 1.652752 2.566091 0.000000 6 O 4.000434 1.584580 6.527279 2.513625 4.961144 7 O 1.584269 4.044242 3.239495 2.483768 2.554397 8 O 3.152655 1.590814 5.604241 2.560935 4.405254 9 O 3.277402 5.344599 1.586564 4.616985 2.550803 10 O 4.069584 6.171247 1.590148 5.109322 2.556504 11 O 8.299692 6.782176 10.300882 6.826188 8.726100 12 O 7.117853 5.361058 8.840813 5.642338 7.237295 13 O 6.435830 4.465154 8.931711 4.911602 7.333559 14 O 1.497848 3.147144 3.150060 2.589790 2.555841 15 O 3.533123 1.473188 5.252369 2.620582 3.815968 16 O 3.097720 5.922964 1.488124 4.530516 2.555738 17 O 8.721968 6.136286 11.118548 7.170614 9.487030 18 O 11.839365 9.497391 14.525162 10.448982 12.991168 19 N 8.739683 6.619659 11.277606 7.232099 9.680493 20 N 10.118305 7.645309 12.707463 8.639110 11.119543 21 C 5.168484 2.646915 7.469064 3.617289 5.839519 22 C 7.749415 5.841111 10.169836 6.226457 8.566680 23 C 5.824204 3.792060 8.104589 4.244502 6.462704 24 C 8.136873 6.199370 10.313226 6.580682 8.683246 25 C 7.131746 5.035174 9.200916 5.563583 7.553838 26 C 9.083844 6.648573 11.603854 7.555917 9.988898 27 C 10.848688 8.552141 13.513388 9.424176 11.960033 28 C 9.459657 7.540714 12.066761 8.033032 10.520920 29 C 10.458011 8.435704 13.125399 9.062308 11.595134 30 H 2.127754 4.875465 2.748426 3.322000 2.589129 31 H 2.684712 2.147013 4.929215 2.635753 3.942980 32 H 4.565002 6.800490 2.142158 5.581771 3.099860 33 H 2.815919 4.716721 2.134523 4.138690 2.585954 34 H 8.015666 6.585315 9.831142 6.571669 8.269720 35 H 7.870706 6.008259 9.475669 6.415585 7.891380 36 H 10.521996 7.909356 13.071317 9.052755 11.487633 37 H 5.125744 2.683488 7.127436 3.647874 5.503463 38 H 5.959841 3.224938 8.314808 4.466684 6.718037 39 H 7.962288 6.386604 10.356575 6.515566 8.803338 40 H 5.288390 3.765989 7.445402 3.767892 5.828115 41 H 9.136685 7.044869 11.305685 7.565354 9.665592 42 H 7.585608 5.197740 9.659630 6.018787 8.011852 43 H 9.322277 7.688755 11.888520 7.952226 10.382813 44 H 11.117481 9.246754 13.803874 9.782750 12.314031 6 7 8 9 10 6 O 0.000000 7 O 4.753057 0.000000 8 O 2.468412 4.209335 0.000000 9 O 6.822698 4.143256 5.417974 0.000000 10 O 7.431410 4.571261 6.793350 2.467993 0.000000 11 O 5.467852 8.368417 7.912387 11.178187 10.714384 12 O 4.425939 7.621595 6.765204 9.558233 9.057215 13 O 2.899253 6.687386 5.186244 9.495071 9.728519 14 O 4.484189 2.648618 2.759400 2.912161 4.571462 15 O 2.622374 4.933571 2.656844 5.201192 5.873114 16 O 7.036412 2.812432 6.126529 2.656182 2.624369 17 O 4.750901 9.318058 6.771920 11.426298 11.780712 18 O 8.068669 12.132527 9.499622 14.758332 15.481649 19 N 5.042579 8.944490 7.138325 11.793319 12.073258 20 N 6.192693 10.540057 7.911070 12.980463 13.543333 21 C 1.452787 5.950991 3.741601 7.807526 8.151095 22 C 4.289096 7.901220 6.597023 10.813196 10.884984 23 C 2.421553 6.272062 4.889902 8.688765 8.734666 24 C 4.786847 8.404286 7.236463 11.009422 10.814271 25 C 3.798067 7.634372 6.228882 9.802173 9.636247 26 C 5.152957 9.509907 7.127332 11.963562 12.368477 27 C 7.068532 11.112108 8.673974 13.823443 14.436422 28 C 5.966256 9.488250 7.875950 12.612111 12.956750 29 C 6.894323 10.525205 8.598926 13.573570 14.072515 30 H 5.695290 0.991119 5.015675 3.790260 4.078169 31 H 3.313711 3.811510 0.988917 4.605868 6.204714 32 H 7.950313 4.770280 7.471598 3.280350 0.972706 33 H 6.213223 3.831441 4.585089 0.984249 3.300948 34 H 5.424786 8.155115 7.854085 10.736918 10.121319 35 H 5.145703 8.467642 7.423196 10.135850 9.587371 36 H 6.553450 11.069411 8.142244 13.244172 13.879915 37 H 2.094129 6.076522 4.032564 7.444809 7.629398 38 H 2.063709 6.798158 3.991214 8.506044 9.038875 39 H 4.867150 7.896296 7.104934 11.116685 11.094692 40 H 2.623114 5.574890 4.977251 8.195597 8.034258 41 H 5.632460 9.465065 8.045778 11.950124 11.770638 42 H 4.022467 8.255433 6.315300 10.109239 10.087125 43 H 6.132704 9.177187 8.051639 12.544781 12.786209 44 H 7.722032 11.068571 9.317736 14.277159 14.802945 11 12 13 14 15 11 O 0.000000 12 O 2.636178 0.000000 13 O 3.204945 3.549093 0.000000 14 O 9.385082 8.124196 7.169712 0.000000 15 O 7.214962 5.308571 5.281084 3.712622 0.000000 16 O 10.586379 9.456093 9.227554 3.584161 6.248779 17 O 4.337317 4.285607 3.026843 9.194224 6.452052 18 O 7.490151 8.547685 6.078277 12.089623 10.209324 19 N 3.587069 4.791640 2.353162 9.370563 7.345623 20 N 5.640624 6.343684 4.184629 10.473397 8.219630 21 C 4.571596 3.252974 2.404729 5.744142 3.032208 22 C 2.387372 3.621434 1.415175 8.554114 6.551425 23 C 3.107411 2.413198 1.429428 6.656421 4.316116 24 C 1.414788 2.469166 2.395588 9.046464 6.602801 25 C 2.427423 1.427993 2.374868 7.991252 5.219855 26 C 4.390591 4.982556 2.977000 9.566582 7.188682 27 C 6.303474 7.413214 4.911259 11.197025 9.284786 28 C 4.417431 6.023546 3.314367 10.067429 8.422907 29 C 5.679837 7.191274 4.461954 10.933907 9.314785 30 H 9.178616 8.387327 7.644542 2.997617 5.613228 31 H 8.685769 7.483443 6.063520 1.911623 2.994501 32 H 10.847457 9.318941 10.069047 5.234998 6.592247 33 H 10.872287 9.317111 8.955968 2.084168 4.705218 34 H 0.977008 1.971921 3.613760 9.154780 6.862140 35 H 3.154922 0.969698 4.297745 8.824994 5.767328 36 H 6.336579 6.734192 4.860611 10.783304 8.352444 37 H 4.914959 3.012688 3.348342 5.730890 2.526368 38 H 4.983986 3.824948 2.586476 6.331921 3.541152 39 H 2.336660 4.178566 2.067306 8.860253 7.215754 40 H 3.083773 2.448639 2.079651 6.316318 4.346242 41 H 2.078347 3.067916 3.236188 9.988588 7.349662 42 H 3.317159 2.090915 2.883979 8.288832 5.214424 43 H 4.232866 6.138737 3.439704 10.031361 8.661122 44 H 6.433969 8.131531 5.318031 11.585288 10.208092 16 17 18 19 20 16 O 0.000000 17 O 11.677261 0.000000 18 O 14.806041 4.569471 0.000000 19 N 11.550701 2.307385 4.061425 0.000000 20 N 13.107552 2.284020 2.286953 2.334672 0.000000 21 C 8.098546 3.656382 7.553737 4.353050 5.459988 22 C 10.432385 2.797511 5.527994 1.469737 3.693538 23 C 8.564170 3.382467 7.206932 3.474589 5.116823 24 C 10.708061 2.926753 6.422616 2.564805 4.405215 25 C 9.758557 2.947864 7.166829 3.463442 4.959444 26 C 12.026215 1.223514 3.591272 1.399711 1.378825 27 C 13.785412 3.619402 1.218558 2.846016 1.414462 28 C 12.198349 3.548944 3.576622 1.383045 2.675428 29 C 13.262649 4.070209 2.396102 2.408461 2.385871 30 H 1.960155 10.276109 13.120122 9.908703 11.527471 31 H 5.434715 7.749213 10.443962 8.074808 8.891410 32 H 2.664390 12.247618 15.935279 12.411584 14.001972 33 H 3.009336 10.847364 14.020062 11.211416 12.307098 34 H 10.190819 4.744952 8.287521 4.365452 6.321976 35 H 10.181383 4.420092 8.777621 5.239205 6.549981 36 H 13.560835 2.471002 2.482391 3.241131 1.014318 37 H 7.917889 4.252143 8.432843 5.225027 6.263765 38 H 8.973170 2.961194 6.785962 4.035612 4.701763 39 H 10.474483 3.842169 5.921753 2.053108 4.386805 40 H 7.819103 4.440677 8.106670 4.232292 6.091055 41 H 11.751980 2.690011 6.028115 2.636985 4.045770 42 H 10.327316 2.335145 6.839731 3.587314 4.562199 43 H 11.904917 4.385086 4.508807 2.081708 3.757260 44 H 13.846606 5.151815 2.704706 3.389397 3.376802 21 22 23 24 25 21 C 0.000000 22 C 3.574915 0.000000 23 C 1.513484 2.346456 0.000000 24 C 3.723719 1.546341 2.414058 0.000000 25 C 2.531119 2.435102 1.537341 1.549835 0.000000 26 C 4.290750 2.474749 3.800160 3.093681 3.590462 27 C 6.519307 4.312295 6.060094 5.249032 6.034251 28 C 5.508525 2.467584 4.615510 3.695795 4.757267 29 C 6.469013 3.731568 5.761796 4.869168 5.869227 30 H 6.861509 8.834519 7.181972 9.285614 8.499425 31 H 4.603746 7.478648 5.714845 8.095229 7.062489 32 H 8.650720 11.165176 9.090708 11.070015 9.968605 33 H 7.284322 10.312794 8.238987 10.610468 9.422855 34 H 4.476757 3.096165 3.110219 1.920568 2.305959 35 H 3.860209 4.234847 3.212691 2.907279 1.962487 36 H 5.760833 4.492824 5.624865 5.025773 5.382464 37 H 1.093376 4.371383 2.150067 4.173675 2.729536 38 H 1.092857 3.624954 2.147122 3.885068 2.834550 39 H 4.365879 1.094413 3.027110 2.144307 3.234159 40 H 2.151858 2.906406 1.098824 2.893308 2.159734 41 H 4.459328 2.204150 3.335344 1.096418 2.215470 42 H 2.604495 2.963588 2.181121 2.181646 1.090643 43 H 5.804908 2.579997 4.750174 3.845318 5.006493 44 H 7.410376 4.592422 6.670335 5.770373 6.843947 26 27 28 29 30 26 C 0.000000 27 C 2.518541 0.000000 28 C 2.418549 2.429880 0.000000 29 C 2.846766 1.455030 1.349402 0.000000 30 H 10.486205 12.098323 10.445432 11.493113 0.000000 31 H 8.106037 9.627358 8.780240 9.515171 4.491328 32 H 12.795966 14.859082 13.257339 14.414900 4.170366 33 H 11.348745 13.121386 11.998427 12.903753 3.655920 34 H 5.012914 7.105257 5.308408 6.568428 8.917475 35 H 5.242976 7.694731 6.515594 7.604852 9.212939 36 H 2.028847 2.072371 3.689656 3.306326 12.054947 37 H 5.070517 7.414201 6.453933 7.428885 6.908169 38 H 3.666278 5.834895 5.210285 5.995545 7.727079 39 H 3.338270 4.713920 2.464167 3.813277 8.799101 40 H 4.773727 6.932000 5.228079 6.463701 6.438510 41 H 2.871214 4.928539 3.742268 4.727785 10.353075 42 H 3.278854 5.795668 4.963339 5.898218 9.133736 43 H 3.359597 3.432287 1.084598 2.131346 10.102985 44 H 3.928364 2.187266 2.125647 1.081657 12.020008 31 32 33 34 35 31 H 0.000000 32 H 6.909543 0.000000 33 H 3.720103 4.103783 0.000000 34 H 8.579035 10.239450 10.499514 0.000000 35 H 8.148882 9.869085 9.919951 2.480040 0.000000 36 H 9.125469 14.390410 12.556722 6.934262 6.832560 37 H 4.778883 8.154563 7.012191 4.608274 3.479545 38 H 4.933032 9.593082 7.911485 5.017054 4.269558 39 H 7.927363 11.292395 10.643941 3.174732 4.862643 40 H 5.676046 8.303441 7.827475 2.923645 3.390475 41 H 8.940407 12.048012 11.540134 2.574516 3.184821 42 H 7.192136 10.500595 9.689145 3.238897 2.193183 43 H 8.899854 13.015137 11.966978 5.158912 6.725519 44 H 10.199716 15.115777 13.594931 7.360964 8.577521 36 37 38 39 40 36 H 0.000000 37 H 6.470944 0.000000 38 H 4.877633 1.791456 0.000000 39 H 5.284582 5.162348 4.560616 0.000000 40 H 6.662895 2.535058 3.054040 3.248099 0.000000 41 H 4.578636 4.853290 4.409861 2.819762 3.937573 42 H 4.795769 2.709305 2.528602 3.936771 3.034575 43 H 4.770979 6.751760 5.696343 2.103199 5.148537 44 H 4.219816 8.399254 6.976984 4.474676 7.289775 41 42 43 44 41 H 0.000000 42 H 2.395297 0.000000 43 H 4.073224 5.425058 0.000000 44 H 5.653134 6.938482 2.488022 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.784384 -0.662048 0.605800 2 15 0 -1.402568 -0.884552 -0.997222 3 15 0 -6.344412 0.323052 0.258106 4 8 0 -2.291298 -0.230407 0.290798 5 8 0 -4.723877 0.538659 0.015266 6 8 0 0.070237 -0.644332 -0.464272 7 8 0 -3.876796 -0.518533 2.180847 8 8 0 -1.584721 -2.449210 -0.775059 9 8 0 -6.742669 -0.791063 -0.798929 10 8 0 -7.005494 1.625288 -0.370958 11 8 0 3.467324 3.344704 1.099314 12 8 0 1.860675 3.368934 -0.990549 13 8 0 2.579087 0.299701 0.640327 14 8 0 -4.192913 -1.961203 -0.017777 15 8 0 -1.784228 -0.268785 -2.279972 16 8 0 -6.584015 0.077635 1.706165 17 8 0 4.617734 0.143434 -1.591550 18 8 0 7.878970 -2.613855 0.033800 19 7 0 4.922338 0.091003 0.695040 20 7 0 6.230425 -1.222026 -0.724663 21 6 0 0.987981 0.239887 -1.161762 22 6 0 3.780883 0.983226 0.942320 23 6 0 1.711284 1.109507 -0.156163 24 6 0 3.772704 2.322752 0.169808 25 6 0 2.604675 2.159938 -0.835770 26 6 0 5.209494 -0.301500 -0.617466 27 6 0 6.998546 -1.815882 0.303942 28 6 0 5.602116 -0.465202 1.763380 29 6 0 6.599863 -1.363592 1.628176 30 1 0 -4.820890 -0.364085 2.439979 31 1 0 -2.541421 -2.674030 -0.664889 32 1 0 -7.295941 2.241158 0.323666 33 1 0 -6.073033 -1.512403 -0.797189 34 1 0 2.801670 3.906562 0.656860 35 1 0 2.216973 3.851211 -1.752634 36 1 0 6.453199 -1.508986 -1.671693 37 1 0 0.436364 0.864090 -1.869971 38 1 0 1.706349 -0.387317 -1.695521 39 1 0 3.823323 1.222238 2.009471 40 1 0 0.982932 1.623868 0.485983 41 1 0 4.731413 2.514628 -0.326371 42 1 0 2.979464 1.795234 -1.792862 43 1 0 5.274680 -0.115181 2.736327 44 1 0 7.116619 -1.769149 2.487518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3230492 0.0472619 0.0450933 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3646.6271987231 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17373175 A.U. after 11 cycles Convg = 0.6743D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001234671 RMS 0.000163898 Step number 46 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 1.13D-01 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00001 0.00247 0.00339 0.00391 0.00460 Eigenvalues --- 0.00574 0.00809 0.01163 0.01291 0.01423 Eigenvalues --- 0.02026 0.02472 0.02589 0.02604 0.02658 Eigenvalues --- 0.02710 0.02811 0.02864 0.02983 0.03378 Eigenvalues --- 0.03605 0.04182 0.04250 0.04687 0.04929 Eigenvalues --- 0.05172 0.05289 0.05384 0.05492 0.05630 Eigenvalues --- 0.05721 0.05769 0.06021 0.06583 0.06725 Eigenvalues --- 0.07149 0.07712 0.08309 0.08846 0.11242 Eigenvalues --- 0.11782 0.13359 0.14025 0.14350 0.14675 Eigenvalues --- 0.15192 0.15313 0.15620 0.15689 0.15848 Eigenvalues --- 0.15954 0.16002 0.16009 0.16062 0.16136 Eigenvalues --- 0.16439 0.16587 0.17110 0.17405 0.17523 Eigenvalues --- 0.18258 0.19026 0.19143 0.20629 0.21151 Eigenvalues --- 0.21568 0.21705 0.22108 0.22436 0.22459 Eigenvalues --- 0.23104 0.23599 0.23754 0.24525 0.24700 Eigenvalues --- 0.25044 0.25449 0.26672 0.28136 0.28553 Eigenvalues --- 0.30693 0.32172 0.33681 0.33870 0.34059 Eigenvalues --- 0.34316 0.34361 0.34902 0.36790 0.37709 Eigenvalues --- 0.38435 0.40774 0.42483 0.42709 0.46757 Eigenvalues --- 0.48494 0.48785 0.49216 0.51018 0.51299 Eigenvalues --- 0.51541 0.53559 0.55350 0.56117 0.58542 Eigenvalues --- 0.61060 0.61608 0.62770 0.66229 0.76431 Eigenvalues --- 0.77294 0.77723 0.80241 0.89617 0.91038 Eigenvalues --- 0.92456 0.94473 0.95230 0.96705 0.98303 Eigenvalues --- 0.98631 0.99898 0.99979 1.00989 1.02930 Eigenvalues --- 1.409291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.84470 -2.04547 0.20078 Cosine: 0.979 > 0.500 Length: 1.393 GDIIS step was calculated using 3 of the last 46 vectors. Iteration 1 RMS(Cart)= 0.16374170 RMS(Int)= 0.00645238 Iteration 2 RMS(Cart)= 0.06033127 RMS(Int)= 0.00038048 Iteration 3 RMS(Cart)= 0.00122039 RMS(Int)= 0.00001325 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00001325 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99678 -0.00035 0.00213 0.00125 0.00339 3.00016 R2 3.08962 -0.00016 0.00094 0.00136 0.00230 3.09191 R3 2.99384 0.00030 -0.00158 -0.00187 -0.00346 2.99038 R4 2.83052 0.00018 -0.00054 0.00003 -0.00052 2.83001 R5 3.20516 -0.00047 -0.00276 -0.00055 -0.00331 3.20185 R6 2.99442 0.00007 0.00260 0.00193 0.00453 2.99895 R7 3.00620 0.00004 0.00032 -0.00058 -0.00026 3.00594 R8 2.78392 -0.00041 -0.00008 0.00004 -0.00004 2.78388 R9 3.12325 -0.00006 -0.00498 -0.00452 -0.00950 3.11375 R10 2.99817 0.00019 -0.00002 0.00006 0.00005 2.99822 R11 3.00494 0.00001 -0.00015 -0.00036 -0.00051 3.00443 R12 2.81215 -0.00023 0.00027 0.00051 0.00078 2.81293 R13 2.74537 -0.00019 -0.00084 -0.00074 -0.00158 2.74379 R14 1.87294 -0.00056 0.00066 0.00118 0.00184 1.87479 R15 1.86878 -0.00123 0.00127 0.00199 0.00326 1.87204 R16 1.85996 0.00086 -0.00201 -0.00179 -0.00380 1.85616 R17 1.83815 -0.00024 -0.00030 -0.00017 -0.00048 1.83767 R18 2.67356 0.00018 0.00014 0.00027 0.00040 2.67397 R19 1.84628 0.00005 -0.00024 -0.00006 -0.00029 1.84598 R20 2.69851 -0.00003 0.00123 0.00101 0.00224 2.70075 R21 1.83246 -0.00013 -0.00020 -0.00013 -0.00033 1.83213 R22 2.67429 0.00017 -0.00065 -0.00066 -0.00132 2.67298 R23 2.70123 -0.00026 0.00113 0.00110 0.00222 2.70345 R24 2.31211 0.00006 0.00045 0.00041 0.00087 2.31297 R25 2.30274 -0.00005 0.00006 0.00006 0.00011 2.30286 R26 2.77740 -0.00022 0.00217 0.00213 0.00430 2.78170 R27 2.64507 -0.00004 -0.00107 -0.00092 -0.00198 2.64309 R28 2.61358 0.00012 0.00008 0.00006 0.00015 2.61372 R29 2.60560 0.00001 0.00012 0.00005 0.00017 2.60578 R30 2.67295 0.00001 -0.00004 -0.00003 -0.00008 2.67287 R31 1.91678 -0.00006 -0.00001 -0.00001 -0.00002 1.91676 R32 2.86007 0.00008 0.00067 0.00079 0.00146 2.86153 R33 2.06618 0.00003 0.00026 0.00014 0.00040 2.06658 R34 2.06520 -0.00002 -0.00004 -0.00018 -0.00022 2.06498 R35 2.92216 -0.00006 -0.00089 -0.00091 -0.00181 2.92036 R36 2.06814 -0.00007 -0.00006 -0.00005 -0.00011 2.06803 R37 2.90515 0.00022 -0.00053 -0.00055 -0.00109 2.90407 R38 2.07648 0.00004 -0.00003 -0.00005 -0.00008 2.07640 R39 2.92876 -0.00020 0.00003 0.00037 0.00040 2.92917 R40 2.07193 0.00016 -0.00014 -0.00017 -0.00032 2.07161 R41 2.06102 0.00004 -0.00016 -0.00012 -0.00027 2.06074 R42 2.74961 -0.00002 -0.00009 -0.00009 -0.00020 2.74941 R43 2.55000 -0.00003 -0.00005 -0.00002 -0.00007 2.54993 R44 2.04959 -0.00007 0.00002 0.00003 0.00005 2.04964 R45 2.04403 -0.00004 0.00005 0.00004 0.00008 2.04412 A1 1.84355 -0.00016 -0.00024 0.00155 0.00131 1.84486 A2 1.80055 -0.00005 -0.00136 -0.00042 -0.00178 1.79878 A3 1.99345 0.00026 0.00081 0.00011 0.00092 1.99436 A4 1.83283 0.00005 -0.00201 -0.00176 -0.00377 1.82906 A5 1.90697 -0.00018 0.00044 -0.00149 -0.00105 1.90593 A6 2.06753 0.00005 0.00192 0.00195 0.00387 2.07139 A7 1.74482 -0.00007 0.00148 0.00465 0.00613 1.75095 A8 1.78573 0.00013 0.00097 0.00044 0.00142 1.78715 A9 1.94366 -0.00003 -0.00102 -0.00276 -0.00378 1.93988 A10 1.78090 -0.00006 -0.00331 -0.00560 -0.00891 1.77199 A11 2.06041 -0.00001 0.00060 0.00086 0.00145 2.06187 A12 2.09792 0.00005 0.00137 0.00277 0.00414 2.10206 A13 1.81300 0.00000 0.00170 0.00077 0.00248 1.81548 A14 1.81592 -0.00002 -0.00052 -0.00004 -0.00056 1.81536 A15 1.89902 0.00001 0.00034 -0.00005 0.00029 1.89931 A16 1.77946 0.00003 -0.00068 0.00042 -0.00026 1.77920 A17 2.08527 0.00017 -0.00193 -0.00209 -0.00402 2.08126 A18 2.04100 -0.00019 0.00128 0.00118 0.00246 2.04346 A19 2.14030 0.00074 0.00397 0.00360 0.00756 2.14786 A20 1.99825 -0.00013 0.00010 -0.00287 -0.00277 1.99548 A21 2.11524 -0.00011 0.00084 0.00390 0.00474 2.11998 A22 1.90669 -0.00010 -0.00171 -0.00114 -0.00285 1.90384 A23 1.92830 0.00037 0.00058 0.00120 0.00178 1.93008 A24 1.92057 -0.00008 0.00051 -0.00031 0.00020 1.92077 A25 1.93922 -0.00004 0.00203 0.00150 0.00353 1.94275 A26 1.83893 0.00024 -0.00036 -0.00029 -0.00065 1.83828 A27 1.89106 0.00005 -0.00025 -0.00025 -0.00050 1.89057 A28 1.93996 0.00001 0.00034 0.00050 0.00080 1.94077 A29 2.07982 -0.00015 -0.00003 -0.00014 -0.00027 2.07955 A30 2.08966 0.00012 -0.00119 -0.00102 -0.00232 2.08734 A31 2.10682 0.00004 -0.00001 -0.00014 -0.00021 2.10661 A32 2.24702 -0.00001 -0.00028 -0.00026 -0.00056 2.24646 A33 2.00875 0.00001 0.00009 0.00011 0.00018 2.00892 A34 2.02742 -0.00000 0.00019 0.00015 0.00032 2.02773 A35 1.90987 0.00011 0.00441 0.00726 0.01166 1.92154 A36 1.91744 -0.00004 -0.00096 0.00054 -0.00046 1.91698 A37 1.87594 -0.00009 -0.00393 -0.00807 -0.01200 1.86393 A38 1.92138 -0.00005 0.00019 0.00002 0.00019 1.92157 A39 1.91785 0.00009 0.00039 -0.00013 0.00028 1.91813 A40 1.92082 -0.00001 -0.00014 0.00027 0.00012 1.92094 A41 1.90755 0.00012 0.00004 -0.00010 -0.00005 1.90750 A42 1.88315 0.00002 0.00015 0.00018 0.00030 1.88345 A43 1.92463 -0.00007 0.00060 0.00051 0.00111 1.92574 A44 2.03301 -0.00023 -0.00026 -0.00020 -0.00045 2.03255 A45 1.84057 0.00010 -0.00144 -0.00084 -0.00228 1.83829 A46 1.87355 0.00006 0.00097 0.00050 0.00147 1.87502 A47 1.91224 0.00007 0.00046 -0.00032 0.00014 1.91238 A48 1.85523 -0.00006 0.00076 0.00054 0.00128 1.85651 A49 1.91981 0.00002 -0.00179 -0.00138 -0.00317 1.91665 A50 1.95692 0.00008 0.00045 -0.00003 0.00043 1.95735 A51 1.91821 -0.00010 0.00092 0.00163 0.00255 1.92077 A52 1.90043 -0.00000 -0.00089 -0.00053 -0.00142 1.89901 A53 1.87408 0.00001 -0.00111 -0.00087 -0.00199 1.87209 A54 1.91717 0.00011 -0.00070 -0.00085 -0.00155 1.91562 A55 1.93869 -0.00003 0.00024 0.00029 0.00052 1.93921 A56 1.81020 -0.00005 0.00032 0.00020 0.00050 1.81070 A57 1.95309 -0.00002 0.00125 0.00099 0.00225 1.95534 A58 1.96465 -0.00001 -0.00006 0.00017 0.00011 1.96476 A59 1.90036 0.00003 0.00073 0.00043 0.00116 1.90152 A60 1.95416 -0.00006 -0.00126 -0.00118 -0.00244 1.95172 A61 1.94662 -0.00000 -0.00063 -0.00057 -0.00121 1.94541 A62 1.79561 0.00008 0.00000 0.00018 0.00017 1.79578 A63 1.93815 -0.00005 0.00112 0.00098 0.00210 1.94025 A64 1.92359 0.00002 0.00014 0.00026 0.00039 1.92399 A65 2.14759 -0.00007 0.00007 0.00001 0.00006 2.14765 A66 2.14005 0.00009 -0.00036 -0.00036 -0.00072 2.13932 A67 1.99546 -0.00002 0.00028 0.00034 0.00065 1.99611 A68 2.10143 -0.00000 0.00007 0.00002 0.00009 2.10153 A69 2.21842 -0.00003 -0.00009 -0.00001 -0.00010 2.21832 A70 1.96333 0.00004 0.00002 -0.00001 0.00000 1.96333 A71 2.15768 -0.00004 -0.00008 -0.00001 -0.00006 2.15762 A72 1.99848 0.00002 0.00004 0.00004 0.00007 1.99855 A73 2.12699 0.00002 0.00002 -0.00004 -0.00003 2.12696 A74 2.09525 0.00000 -0.00003 -0.00003 -0.00006 2.09519 A75 2.06644 0.00001 0.00007 0.00004 0.00011 2.06655 A76 2.12148 -0.00001 -0.00003 -0.00000 -0.00004 2.12144 D1 -1.77541 0.00010 -0.00854 -0.00181 -0.01035 -1.78576 D2 2.58829 0.00011 -0.00572 -0.00027 -0.00600 2.58229 D3 0.32061 -0.00009 -0.00769 -0.00254 -0.01022 0.31039 D4 -3.12027 -0.00003 0.00567 0.00003 0.00570 -3.11457 D5 -1.22389 -0.00013 0.00329 -0.00052 0.00277 -1.22112 D6 1.01104 -0.00014 0.00460 -0.00020 0.00440 1.01544 D7 2.70046 -0.00004 0.01748 0.01648 0.03397 2.73443 D8 0.77299 0.00013 0.01897 0.01555 0.03451 0.80750 D9 -1.36098 0.00030 0.01875 0.01765 0.03640 -1.32458 D10 -2.71817 0.00004 0.01621 0.01667 0.03288 -2.68529 D11 -0.88939 -0.00001 0.01337 0.01216 0.02553 -0.86387 D12 1.37366 0.00012 0.01511 0.01421 0.02932 1.40298 D13 -2.02704 0.00004 0.03304 0.06886 0.10189 -1.92515 D14 2.42345 -0.00006 0.03242 0.06849 0.10093 2.52438 D15 0.08218 -0.00006 0.03316 0.06925 0.10240 0.18459 D16 0.88659 0.00011 -0.00471 -0.01888 -0.02359 0.86300 D17 2.68716 0.00005 -0.00380 -0.01537 -0.01916 2.66800 D18 -1.27677 0.00001 -0.00508 -0.01740 -0.02249 -1.29926 D19 -1.30713 0.00021 -0.00597 0.00122 -0.00475 -1.31188 D20 3.11964 0.00019 -0.00563 0.00053 -0.00511 3.11453 D21 0.93189 0.00042 -0.00703 -0.00083 -0.00787 0.92402 D22 0.77211 0.00028 0.01344 -0.00124 0.01220 0.78431 D23 2.65581 0.00027 0.01317 -0.00091 0.01226 2.66808 D24 -1.34679 0.00016 0.01283 -0.00048 0.01235 -1.33444 D25 -1.82514 0.00013 -0.01406 -0.02018 -0.03425 -1.85939 D26 2.57660 0.00013 -0.01551 -0.02114 -0.03666 2.53994 D27 0.26912 0.00002 -0.01327 -0.01958 -0.03285 0.23627 D28 2.37757 -0.00031 -0.09164 -0.15350 -0.24512 2.13246 D29 0.26621 -0.00029 -0.09406 -0.15846 -0.25252 0.01370 D30 -1.82362 -0.00020 -0.09100 -0.15429 -0.24533 -2.06894 D31 -2.35338 -0.00004 -0.01330 -0.00875 -0.02204 -2.37542 D32 -0.39593 -0.00004 -0.01384 -0.00938 -0.02322 -0.41915 D33 1.78912 0.00001 -0.01426 -0.00957 -0.02383 1.76529 D34 -2.66717 0.00014 0.01849 0.01215 0.03063 -2.63654 D35 1.64242 0.00006 0.01874 0.01233 0.03107 1.67350 D36 -0.52235 0.00009 0.01998 0.01331 0.03329 -0.48906 D37 -2.32457 0.00024 0.00698 0.00633 0.01330 -2.31126 D38 -0.09829 0.00005 0.00677 0.00613 0.01290 -0.08539 D39 1.94295 0.00010 0.00835 0.00711 0.01546 1.95841 D40 2.50056 0.00003 -0.00512 -0.00586 -0.01098 2.48958 D41 0.38256 -0.00007 -0.00636 -0.00597 -0.01234 0.37022 D42 -1.67219 -0.00004 -0.00481 -0.00492 -0.00973 -1.68192 D43 1.16895 -0.00003 -0.00333 -0.00325 -0.00657 1.16238 D44 -0.97011 0.00001 -0.00336 -0.00325 -0.00660 -0.97671 D45 -3.04540 0.00000 -0.00339 -0.00317 -0.00655 -3.05195 D46 -1.84780 -0.00007 0.00806 0.00851 0.01656 -1.83124 D47 2.29633 -0.00003 0.00803 0.00851 0.01653 2.31286 D48 0.22103 -0.00004 0.00800 0.00859 0.01658 0.23762 D49 0.10129 -0.00004 0.00771 0.00826 0.01598 0.11727 D50 -3.05432 -0.00008 0.00719 0.00778 0.01498 -3.03934 D51 3.11678 0.00001 -0.00388 -0.00369 -0.00757 3.10921 D52 -0.03883 -0.00003 -0.00440 -0.00416 -0.00856 -0.04740 D53 3.05976 0.00003 -0.00942 -0.00922 -0.01862 3.04114 D54 -0.08974 0.00003 -0.01082 -0.01097 -0.02178 -0.11153 D55 0.04497 0.00000 0.00215 0.00273 0.00488 0.04986 D56 -3.10453 -0.00000 0.00075 0.00098 0.00172 -3.10281 D57 3.13900 0.00004 0.00478 0.00389 0.00868 -3.13551 D58 0.01136 0.00008 0.00529 0.00436 0.00966 0.02102 D59 -0.00575 0.00000 -0.00105 -0.00051 -0.00155 -0.00730 D60 -3.13339 0.00004 -0.00053 -0.00004 -0.00057 -3.13396 D61 -3.13332 -0.00004 -0.00446 -0.00222 -0.00667 -3.13999 D62 0.01180 -0.00008 -0.00330 -0.00255 -0.00585 0.00595 D63 0.01146 0.00000 0.00142 0.00223 0.00365 0.01511 D64 -3.12661 -0.00004 0.00258 0.00189 0.00447 -3.12213 D65 1.17794 -0.00000 -0.00477 -0.00830 -0.01306 1.16488 D66 -3.04975 0.00001 -0.00325 -0.00785 -0.01111 -3.06086 D67 -0.93347 -0.00001 -0.00343 -0.00741 -0.01085 -0.94432 D68 -2.99628 -0.00002 -0.00304 -0.00299 -0.00601 -3.00229 D69 -0.94079 -0.00000 -0.00152 -0.00254 -0.00406 -0.94485 D70 1.17550 -0.00002 -0.00170 -0.00211 -0.00380 1.17170 D71 -0.87799 -0.00000 -0.00283 -0.00273 -0.00556 -0.88355 D72 1.17750 0.00001 -0.00132 -0.00228 -0.00361 1.17389 D73 -2.98940 -0.00001 -0.00150 -0.00184 -0.00334 -2.99275 D74 1.80868 0.00003 -0.00537 -0.00487 -0.01025 1.79843 D75 -0.22055 -0.00007 -0.00425 -0.00363 -0.00789 -0.22844 D76 -2.34276 -0.00002 -0.00505 -0.00448 -0.00953 -2.35230 D77 -2.32277 0.00005 -0.00539 -0.00501 -0.01040 -2.33316 D78 1.93119 -0.00005 -0.00427 -0.00377 -0.00804 1.92315 D79 -0.19102 -0.00000 -0.00507 -0.00462 -0.00969 -0.20071 D80 -0.26543 0.00007 -0.00668 -0.00583 -0.01251 -0.27795 D81 -2.29466 -0.00003 -0.00556 -0.00459 -0.01015 -2.30482 D82 1.86631 0.00002 -0.00636 -0.00544 -0.01180 1.85451 D83 -2.57352 0.00000 0.00457 0.00454 0.00912 -2.56440 D84 -0.49780 -0.00002 0.00345 0.00347 0.00692 -0.49088 D85 1.55978 0.00002 0.00413 0.00432 0.00845 1.56823 D86 1.62053 -0.00009 0.00328 0.00461 0.00788 1.62841 D87 -2.58694 -0.00011 0.00216 0.00353 0.00569 -2.58125 D88 -0.52937 -0.00007 0.00283 0.00439 0.00722 -0.52215 D89 -0.50595 -0.00001 0.00242 0.00293 0.00536 -0.50060 D90 1.56976 -0.00003 0.00130 0.00186 0.00316 1.57293 D91 -2.65585 0.00000 0.00198 0.00271 0.00469 -2.65115 D92 0.46480 0.00005 0.00225 0.00155 0.00379 0.46859 D93 -1.57299 -0.00000 0.00197 0.00149 0.00345 -1.56953 D94 2.64239 0.00001 0.00061 0.00013 0.00074 2.64313 D95 2.46345 0.00008 0.00083 0.00027 0.00110 2.46455 D96 0.42567 0.00003 0.00055 0.00022 0.00076 0.42643 D97 -1.64214 0.00005 -0.00081 -0.00114 -0.00195 -1.64409 D98 -1.70527 0.00002 0.00251 0.00169 0.00419 -1.70108 D99 2.54013 -0.00003 0.00223 0.00163 0.00385 2.54398 D100 0.47232 -0.00002 0.00087 0.00027 0.00114 0.47346 D101 3.13710 -0.00001 0.00163 0.00016 0.00179 3.13889 D102 -0.01118 -0.00001 0.00313 0.00149 0.00463 -0.00655 D103 -0.00831 0.00004 0.00039 0.00052 0.00091 -0.00740 D104 3.12659 0.00003 0.00189 0.00186 0.00374 3.13034 D105 -0.01902 -0.00001 -0.00000 -0.00077 -0.00077 -0.01978 D106 3.12948 0.00000 -0.00155 -0.00214 -0.00369 3.12578 D107 3.13105 -0.00000 0.00151 0.00111 0.00262 3.13367 D108 -0.00364 0.00001 -0.00004 -0.00027 -0.00031 -0.00395 Item Value Threshold Converged? Maximum Force 0.001235 0.002500 YES RMS Force 0.000164 0.001667 YES Maximum Displacement 0.786849 0.010000 NO RMS Displacement 0.216804 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.885560 0.000000 3 P 2.759292 5.250070 0.000000 4 O 1.587619 1.694345 4.087944 0.000000 5 O 1.636171 3.765954 1.647725 2.569756 0.000000 6 O 4.003842 1.586978 6.539365 2.520494 4.982773 7 O 1.582439 4.042040 3.227263 2.481987 2.550239 8 O 3.149639 1.590676 5.597191 2.560901 4.403420 9 O 3.277292 5.365961 1.586588 4.621137 2.549286 10 O 4.065314 6.186614 1.589878 5.108331 2.551728 11 O 7.915437 6.645170 9.769761 6.507501 8.242415 12 O 6.894039 5.248846 8.538258 5.450253 6.953512 13 O 6.185909 4.412246 8.631395 4.677207 7.051142 14 O 1.497575 3.157477 3.146100 2.591854 2.555688 15 O 3.550712 1.473166 5.285541 2.615715 3.842411 16 O 3.086759 5.922214 1.488539 4.521521 2.552141 17 O 8.621203 6.177289 11.019275 7.051343 9.385390 18 O 11.675450 9.536257 14.350021 10.276870 12.822871 19 N 8.500845 6.608029 10.978435 7.011211 9.404496 20 N 9.980959 7.689183 12.563910 8.488102 10.978290 21 C 5.134595 2.651833 7.446493 3.572033 5.819042 22 C 7.456406 5.780657 9.795501 5.964640 8.221042 23 C 5.612059 3.707892 7.851481 4.040485 6.219571 24 C 7.851222 6.120349 9.937318 6.328245 8.335395 25 C 6.930594 4.966660 8.948169 5.376426 7.314021 26 C 8.928616 6.674990 11.429403 7.393879 9.821028 27 C 10.662885 8.578808 13.302299 9.237732 11.761329 28 C 9.171692 7.514491 11.698978 7.778063 10.188234 29 C 10.198376 8.428683 12.802485 8.826238 11.302272 30 H 2.124816 4.876691 2.739335 3.326660 2.595161 31 H 2.671981 2.149351 4.912649 2.627829 3.930149 32 H 4.573978 6.830825 2.144108 5.598981 3.112429 33 H 2.821617 4.746074 2.133245 4.150546 2.590921 34 H 7.661458 6.447848 9.325438 6.284206 7.808885 35 H 7.675860 5.901130 9.217017 6.245532 7.649213 36 H 10.435112 7.974230 13.004613 8.937292 11.411852 37 H 5.146075 2.671285 7.173317 3.659377 5.552113 38 H 5.992103 3.319565 8.380649 4.470884 6.777442 39 H 7.598872 6.300209 9.874336 6.208845 8.366197 40 H 4.980700 3.604051 7.065749 3.485720 5.460757 41 H 8.882101 6.993669 10.968979 7.337973 9.355365 42 H 7.473742 5.187421 9.532774 5.902010 7.888089 43 H 8.976284 7.636514 11.429895 7.661212 9.974155 44 H 10.829224 9.231142 13.436176 9.529240 11.985629 6 7 8 9 10 6 O 0.000000 7 O 4.742650 0.000000 8 O 2.461241 4.208837 0.000000 9 O 6.843105 4.137659 5.417449 0.000000 10 O 7.456239 4.557475 6.789724 2.467540 0.000000 11 O 5.476846 7.910554 7.868180 10.740925 10.124412 12 O 4.441955 7.386031 6.704807 9.293838 8.723027 13 O 2.904581 6.343823 5.231314 9.286552 9.413442 14 O 4.483934 2.649837 2.755212 2.913132 4.569036 15 O 2.625582 4.939241 2.659858 5.252600 5.910216 16 O 7.030781 2.794007 6.111858 2.653446 2.626463 17 O 4.724714 9.094933 6.904720 11.445144 11.680182 18 O 8.008276 11.785596 9.667409 14.752028 15.301400 19 N 5.033631 8.565800 7.245859 11.624482 11.751519 20 N 6.148495 10.244082 8.073044 12.985233 13.395426 21 C 1.451950 5.879812 3.768481 7.819625 8.139043 22 C 4.293173 7.495240 6.644793 10.549837 10.481712 23 C 2.431460 6.017012 4.878075 8.493351 8.469955 24 C 4.793157 8.031461 7.250660 10.730900 10.402410 25 C 3.804652 7.380068 6.228396 9.616264 9.364179 26 C 5.124256 9.214818 7.264175 11.920981 12.185265 27 C 7.018769 10.752311 8.829027 13.771457 14.215428 28 C 5.947194 9.039895 7.978619 12.387408 12.561836 29 C 6.857190 10.090898 8.724679 13.405885 13.728252 30 H 5.691294 0.992095 5.004889 3.775629 4.073831 31 H 3.306777 3.803444 0.990641 4.597078 6.190716 32 H 7.992779 4.768518 7.480237 3.272453 0.972454 33 H 6.237453 3.830324 4.591230 0.982239 3.301276 34 H 5.451037 7.758233 7.796632 10.305227 9.551427 35 H 5.143129 8.260076 7.359173 9.910482 9.302848 36 H 6.499654 10.823980 8.317824 13.328179 13.817918 37 H 2.093231 6.086006 4.008140 7.493991 7.694962 38 H 2.054057 6.753865 4.114365 8.636425 9.120192 39 H 4.882245 7.411018 7.131415 10.751342 10.571861 40 H 2.643073 5.262276 4.890894 7.858402 7.632959 41 H 5.636730 9.109008 8.090113 11.721893 11.399137 42 H 4.023916 8.075765 6.362539 10.054801 9.955241 43 H 6.127560 8.670200 8.128785 12.227291 12.290832 44 H 7.684178 10.595895 9.438632 14.070866 14.409637 11 12 13 14 15 11 O 0.000000 12 O 2.633057 0.000000 13 O 3.196869 3.549702 0.000000 14 O 9.092871 7.937501 7.019331 0.000000 15 O 7.028291 5.130668 5.232090 3.743941 0.000000 16 O 10.016621 9.152659 8.870474 3.573963 6.270670 17 O 4.338571 4.277831 3.028455 9.208116 6.550402 18 O 7.509353 8.547061 6.064005 12.086833 10.330379 19 N 3.590617 4.790141 2.354427 9.263211 7.360522 20 N 5.651902 6.340120 4.177486 10.480227 8.335021 21 C 4.569656 3.259819 2.406437 5.739818 3.049169 22 C 2.385011 3.621300 1.414478 8.375700 6.489946 23 C 3.104044 2.414669 1.430602 6.507177 4.211750 24 C 1.415001 2.468277 2.394511 8.858128 6.505673 25 C 2.426459 1.429178 2.376456 7.856836 5.129905 26 C 4.396219 4.978184 2.974331 9.541549 7.268149 27 C 6.319776 7.412288 4.899044 11.165500 9.380190 28 C 4.427861 6.024528 3.306473 9.922242 8.424706 29 C 5.695613 7.192323 4.449541 10.826428 9.354860 30 H 8.688086 8.145822 7.294089 2.982972 5.628692 31 H 8.565753 7.378410 6.053631 1.899787 3.008714 32 H 10.227569 8.995570 9.732317 5.238691 6.641810 33 H 10.505309 9.091903 8.793321 2.089807 4.766074 34 H 0.976853 1.971378 3.618078 8.872158 6.654592 35 H 3.173547 0.969522 4.298812 8.660584 5.601375 36 H 6.348231 6.729060 4.852620 10.840288 8.505225 37 H 4.916837 3.023315 3.350664 5.742458 2.505622 38 H 4.979849 3.830210 2.590504 6.423211 3.694099 39 H 2.336879 4.183673 2.067435 8.616540 7.113597 40 H 3.080407 2.447130 2.078388 6.061665 4.126453 41 H 2.078768 3.065091 3.238982 9.839358 7.294537 42 H 3.316722 2.091002 2.890925 8.245521 5.214899 43 H 4.240133 6.141062 3.434150 9.826118 8.619235 44 H 6.451207 8.133679 5.304412 11.453583 10.237532 16 17 18 19 20 16 O 0.000000 17 O 11.496534 0.000000 18 O 14.505264 4.569594 0.000000 19 N 11.163403 2.306882 4.061310 0.000000 20 N 12.857688 2.284045 2.287030 2.334356 0.000000 21 C 8.046435 3.634573 7.511683 4.342821 5.427283 22 C 9.990145 2.798533 5.528586 1.472012 3.694630 23 C 8.284340 3.371091 7.187801 3.472295 5.101808 24 C 10.281320 2.927219 6.433532 2.565541 4.411677 25 C 9.474388 2.939001 7.161735 3.460585 4.953077 26 C 11.760252 1.223972 3.591241 1.398664 1.378918 27 C 13.457314 3.619332 1.218619 2.845832 1.414421 28 C 11.727915 3.548482 3.576503 1.383122 2.675221 29 C 12.824409 4.069934 2.396002 2.408458 2.385751 30 H 1.941720 10.057511 12.760119 9.513808 11.227012 31 H 5.411433 7.867646 10.597625 8.134275 9.036922 32 H 2.666860 12.112321 15.688402 12.043107 13.800987 33 H 3.000481 10.904159 14.066439 11.100164 12.359239 34 H 9.668611 4.742281 8.301793 4.369899 6.328691 35 H 9.920146 4.411658 8.785169 5.243949 6.551031 36 H 13.385439 2.470798 2.482789 3.240651 1.014307 37 H 7.948415 4.230515 8.393791 5.216761 6.233233 38 H 8.984473 2.935391 6.735748 4.020314 4.661490 39 H 9.920144 3.842258 5.921425 2.053294 4.386652 40 H 7.438775 4.430693 8.092223 4.234235 6.079936 41 H 11.353630 2.698846 6.052778 2.640001 4.063565 42 H 10.155972 2.325557 6.832671 3.583561 4.554270 43 H 11.344421 4.384569 4.508694 2.081842 3.757104 44 H 13.355551 5.151579 2.704653 3.389425 3.376786 21 22 23 24 25 21 C 0.000000 22 C 3.572833 0.000000 23 C 1.514257 2.347499 0.000000 24 C 3.722869 1.545386 2.413943 0.000000 25 C 2.531647 2.435002 1.536767 1.550049 0.000000 26 C 4.267415 2.475634 3.789123 3.096781 3.584120 27 C 6.483309 4.312922 6.043842 5.258231 6.029409 28 C 5.491207 2.467975 4.609409 3.700772 4.755437 29 C 6.440605 3.731863 5.749736 4.877558 5.866359 30 H 6.802080 8.410631 6.926531 8.895926 8.242553 31 H 4.623025 7.465804 5.659624 8.053004 7.022954 32 H 8.647092 10.726348 8.826108 10.630652 9.690263 33 H 7.309043 10.107651 8.078015 10.388940 9.276064 34 H 4.487723 3.100594 3.119463 1.920194 2.309199 35 H 3.850091 4.242315 3.207395 2.919984 1.963074 36 H 5.722184 4.493592 5.606499 5.032598 5.374599 37 H 1.093585 4.371497 2.151039 4.175794 2.732367 38 H 1.092739 3.620153 2.147917 3.881554 2.833748 39 H 4.370848 1.094354 3.035198 2.144539 3.238466 40 H 2.154357 2.909844 1.098782 2.893912 2.158150 41 H 4.458951 2.204775 3.336032 1.096249 2.215608 42 H 2.604989 2.964749 2.182010 2.182014 1.090499 43 H 5.796219 2.579816 4.749483 3.847770 5.006434 44 H 7.381721 4.592406 6.658517 5.779172 6.841750 26 27 28 29 30 26 C 0.000000 27 C 2.518250 0.000000 28 C 2.417563 2.429719 0.000000 29 C 2.846058 1.454926 1.349367 0.000000 30 H 10.186925 11.724210 9.969798 11.032466 0.000000 31 H 8.216833 9.758106 8.827377 9.596666 4.468820 32 H 12.568517 14.576093 12.804710 14.006433 4.178158 33 H 11.353292 13.123996 11.838809 12.799487 3.638819 34 H 5.015634 7.117579 5.319668 6.582658 8.490545 35 H 5.242298 7.701682 6.525963 7.615829 9.004173 36 H 2.029031 2.072522 3.689395 3.306277 11.812439 37 H 5.049251 7.381513 6.440108 7.404466 6.934967 38 H 3.637108 5.790962 5.186748 5.959875 7.698900 39 H 3.337697 4.713501 2.463319 3.812554 8.282554 40 H 4.765975 6.920658 5.227729 6.457410 6.119112 41 H 2.883148 4.949731 3.751818 4.744979 9.980994 42 H 3.271830 5.789016 4.960065 5.893560 8.960367 43 H 3.358603 3.432157 1.084625 2.131319 9.557559 44 H 3.927705 2.187274 2.125629 1.081700 11.512119 31 32 33 34 35 31 H 0.000000 32 H 6.904626 0.000000 33 H 3.718089 4.099474 0.000000 34 H 8.448656 9.652587 10.134678 0.000000 35 H 8.049440 9.597246 9.728619 2.495507 0.000000 36 H 9.299907 14.276350 12.681267 6.939909 6.830353 37 H 4.763578 8.243294 7.060399 4.621924 3.467745 38 H 5.058677 9.666735 8.056713 5.023260 4.258699 39 H 7.877785 10.726459 10.347149 3.185183 4.877491 40 H 5.528981 7.914731 7.529358 2.935957 3.383915 41 H 8.935725 11.641754 11.369451 2.565635 3.197679 42 H 7.219503 10.359103 9.664963 3.238006 2.185747 43 H 8.906982 12.459210 11.721946 5.170290 6.738198 44 H 10.271625 14.651546 13.457095 7.377362 8.590901 36 37 38 39 40 36 H 0.000000 37 H 6.433462 0.000000 38 H 4.831221 1.791605 0.000000 39 H 5.284376 5.170079 4.560537 0.000000 40 H 6.647603 2.536643 3.056097 3.261574 0.000000 41 H 4.598624 4.855318 4.407177 2.817000 3.937884 42 H 4.786303 2.710357 2.528845 3.940102 3.033509 43 H 4.770757 6.746235 5.681672 2.101605 5.154280 44 H 4.219930 8.374708 6.941036 4.473670 7.284115 41 42 43 44 41 H 0.000000 42 H 2.396097 0.000000 43 H 4.076371 5.423484 0.000000 44 H 5.670204 6.934295 2.487960 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.657210 -0.714472 0.562357 2 15 0 -1.403513 -0.974276 -1.220844 3 15 0 -6.176038 0.408672 0.474354 4 8 0 -2.170330 -0.340145 0.150534 5 8 0 -4.577204 0.559058 0.105422 6 8 0 0.114853 -0.870804 -0.771002 7 8 0 -3.620160 -0.639968 2.142607 8 8 0 -1.673486 -2.534802 -1.072104 9 8 0 -6.721688 -0.627489 -0.596114 10 8 0 -6.817725 1.772606 -0.031247 11 8 0 3.129436 3.332454 1.029206 12 8 0 1.700609 3.258127 -1.181205 13 8 0 2.453580 0.246369 0.540056 14 8 0 -4.180977 -1.958426 -0.086471 15 8 0 -1.817233 -0.258138 -2.439942 16 8 0 -6.307044 0.094251 1.923397 17 8 0 4.655605 0.185599 -1.538147 18 8 0 7.888614 -2.436072 0.347506 19 7 0 4.795815 0.162980 0.764359 20 7 0 6.254594 -1.106628 -0.543034 21 6 0 1.025736 0.075739 -1.389473 22 6 0 3.591708 0.995203 0.920399 23 6 0 1.610976 0.996668 -0.339541 24 6 0 3.568575 2.326585 0.136113 25 6 0 2.495115 2.091476 -0.957074 26 6 0 5.192337 -0.227745 -0.518749 27 6 0 6.962896 -1.668488 0.544720 28 6 0 5.411849 -0.364060 1.884965 29 6 0 6.448927 -1.225706 1.831805 30 1 0 -4.539363 -0.483694 2.481573 31 1 0 -2.632598 -2.706900 -0.893623 32 1 0 -7.046302 2.353461 0.714426 33 1 0 -6.100778 -1.384000 -0.679508 34 1 0 2.485389 3.864266 0.522629 35 1 0 2.073033 3.740202 -1.935445 36 1 0 6.555915 -1.392002 -1.468554 37 1 0 0.496119 0.659054 -2.147877 38 1 0 1.821615 -0.510318 -1.855513 39 1 0 3.546346 1.241458 1.985722 40 1 0 0.804776 1.474234 0.234301 41 1 0 4.550439 2.573256 -0.284431 42 1 0 2.964596 1.745369 -1.878479 43 1 0 5.000675 -0.020405 2.827964 44 1 0 6.915182 -1.606320 2.730589 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3121367 0.0488786 0.0469930 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3664.6920905802 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17390742 A.U. after 12 cycles Convg = 0.7368D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002447013 RMS 0.000432130 Step number 47 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.88D-01 DXMaxT set to 8.09D-01 Eigenvalues --- 0.00003 0.00245 0.00318 0.00362 0.00480 Eigenvalues --- 0.00521 0.00601 0.01143 0.01243 0.01375 Eigenvalues --- 0.01980 0.02432 0.02593 0.02604 0.02672 Eigenvalues --- 0.02725 0.02808 0.02861 0.02995 0.03375 Eigenvalues --- 0.03633 0.04173 0.04230 0.04678 0.04980 Eigenvalues --- 0.05158 0.05276 0.05349 0.05493 0.05629 Eigenvalues --- 0.05729 0.05768 0.06024 0.06605 0.06782 Eigenvalues --- 0.07645 0.07784 0.08355 0.08853 0.11243 Eigenvalues --- 0.11853 0.13406 0.14065 0.14365 0.14674 Eigenvalues --- 0.15180 0.15325 0.15624 0.15742 0.15892 Eigenvalues --- 0.15953 0.16001 0.16011 0.16062 0.16148 Eigenvalues --- 0.16484 0.16570 0.17157 0.17315 0.17558 Eigenvalues --- 0.18385 0.18897 0.19113 0.20641 0.21174 Eigenvalues --- 0.21555 0.21766 0.22112 0.22436 0.22469 Eigenvalues --- 0.23083 0.23645 0.23761 0.24665 0.24736 Eigenvalues --- 0.25057 0.25648 0.26649 0.28133 0.28550 Eigenvalues --- 0.30703 0.32154 0.33676 0.33860 0.34056 Eigenvalues --- 0.34315 0.34371 0.34906 0.36686 0.37915 Eigenvalues --- 0.38452 0.40379 0.42236 0.42855 0.46634 Eigenvalues --- 0.48493 0.48795 0.49262 0.51044 0.51280 Eigenvalues --- 0.51569 0.53514 0.55348 0.56724 0.58569 Eigenvalues --- 0.61072 0.61546 0.62815 0.66300 0.75659 Eigenvalues --- 0.77285 0.77484 0.79145 0.89459 0.91030 Eigenvalues --- 0.92614 0.94435 0.95231 0.96766 0.98307 Eigenvalues --- 0.98450 0.99945 1.00060 1.01130 1.02760 Eigenvalues --- 1.670541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.78277 1.33741 -1.12018 Cosine: 0.952 > 0.500 Length: 0.960 GDIIS step was calculated using 3 of the last 47 vectors. Iteration 1 RMS(Cart)= 0.13305021 RMS(Int)= 0.00186901 Iteration 2 RMS(Cart)= 0.00992553 RMS(Int)= 0.00001124 Iteration 3 RMS(Cart)= 0.00002501 RMS(Int)= 0.00000971 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000971 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00016 -0.00203 0.00057 0.00098 0.00155 3.00172 R2 3.09191 0.00021 0.00013 0.00120 0.00133 3.09325 R3 2.99038 0.00133 -0.00032 -0.00116 -0.00148 2.98890 R4 2.83001 0.00039 -0.00019 -0.00008 -0.00027 2.82973 R5 3.20185 0.00064 -0.00073 -0.00195 -0.00268 3.19917 R6 2.99895 -0.00173 0.00058 0.00179 0.00238 3.00133 R7 3.00594 -0.00029 0.00016 0.00003 0.00019 3.00613 R8 2.78388 -0.00042 0.00000 -0.00021 -0.00020 2.78368 R9 3.11375 0.00245 -0.00102 -0.00415 -0.00517 3.10858 R10 2.99822 0.00056 -0.00003 -0.00007 -0.00010 2.99812 R11 3.00443 -0.00001 -0.00001 -0.00021 -0.00022 3.00421 R12 2.81293 -0.00025 0.00004 0.00030 0.00033 2.81326 R13 2.74379 -0.00023 -0.00017 -0.00097 -0.00114 2.74265 R14 1.87479 -0.00082 0.00013 0.00046 0.00058 1.87537 R15 1.87204 -0.00243 0.00032 0.00040 0.00073 1.87277 R16 1.85616 0.00233 -0.00054 -0.00093 -0.00147 1.85470 R17 1.83767 -0.00010 -0.00005 -0.00038 -0.00043 1.83724 R18 2.67397 0.00021 -0.00000 0.00051 0.00051 2.67448 R19 1.84598 0.00026 -0.00008 0.00012 0.00004 1.84602 R20 2.70075 -0.00063 0.00028 0.00069 0.00098 2.70173 R21 1.83213 -0.00012 -0.00003 -0.00028 -0.00031 1.83182 R22 2.67298 0.00023 -0.00016 -0.00057 -0.00073 2.67224 R23 2.70345 -0.00055 0.00027 0.00083 0.00110 2.70455 R24 2.31297 -0.00032 0.00009 0.00043 0.00052 2.31349 R25 2.30286 -0.00012 0.00001 0.00005 0.00007 2.30292 R26 2.78170 -0.00073 0.00044 0.00180 0.00224 2.78394 R27 2.64309 0.00051 -0.00023 -0.00092 -0.00114 2.64195 R28 2.61372 0.00020 -0.00001 0.00024 0.00024 2.61396 R29 2.60578 -0.00004 0.00003 0.00002 0.00005 2.60583 R30 2.67287 0.00001 -0.00001 -0.00007 -0.00008 2.67279 R31 1.91676 -0.00006 0.00000 -0.00009 -0.00009 1.91667 R32 2.86153 0.00027 0.00011 0.00145 0.00156 2.86309 R33 2.06658 0.00006 0.00006 0.00031 0.00037 2.06695 R34 2.06498 -0.00020 0.00002 -0.00047 -0.00045 2.06453 R35 2.92036 -0.00002 -0.00016 -0.00101 -0.00117 2.91919 R36 2.06803 -0.00007 0.00000 -0.00020 -0.00020 2.06783 R37 2.90407 0.00051 -0.00014 0.00028 0.00013 2.90420 R38 2.07640 0.00002 -0.00002 -0.00005 -0.00007 2.07633 R39 2.92917 -0.00044 0.00004 -0.00088 -0.00084 2.92833 R40 2.07161 0.00031 -0.00006 0.00003 -0.00003 2.07158 R41 2.06074 -0.00006 -0.00003 -0.00026 -0.00030 2.06045 R42 2.74941 0.00001 -0.00001 -0.00016 -0.00018 2.74923 R43 2.54993 -0.00005 -0.00001 -0.00004 -0.00005 2.54989 R44 2.04964 -0.00009 0.00001 -0.00009 -0.00008 2.04957 R45 2.04412 -0.00007 0.00001 -0.00006 -0.00004 2.04408 A1 1.84486 -0.00058 -0.00023 -0.00046 -0.00069 1.84416 A2 1.79878 -0.00012 -0.00039 0.00030 -0.00010 1.79868 A3 1.99436 0.00033 0.00018 0.00007 0.00025 1.99461 A4 1.82906 0.00087 -0.00038 -0.00231 -0.00268 1.82638 A5 1.90593 -0.00042 0.00035 0.00075 0.00109 1.90702 A6 2.07139 -0.00009 0.00035 0.00126 0.00161 2.07301 A7 1.75095 -0.00037 -0.00015 0.00321 0.00306 1.75401 A8 1.78715 0.00062 0.00029 0.00111 0.00141 1.78856 A9 1.93988 0.00001 -0.00001 -0.00133 -0.00134 1.93854 A10 1.77199 0.00015 -0.00030 -0.00485 -0.00515 1.76684 A11 2.06187 -0.00014 0.00007 0.00055 0.00062 2.06249 A12 2.10206 -0.00020 0.00009 0.00167 0.00176 2.10382 A13 1.81548 -0.00028 0.00041 0.00224 0.00265 1.81813 A14 1.81536 -0.00013 -0.00017 -0.00074 -0.00091 1.81445 A15 1.89931 0.00065 0.00019 -0.00042 -0.00023 1.89909 A16 1.77920 0.00018 -0.00024 -0.00090 -0.00114 1.77805 A17 2.08126 0.00018 -0.00044 -0.00048 -0.00092 2.08033 A18 2.04346 -0.00064 0.00029 0.00047 0.00076 2.04423 A19 2.14786 0.00116 0.00068 0.00281 0.00349 2.15135 A20 1.99548 0.00135 0.00050 -0.00287 -0.00236 1.99311 A21 2.11998 -0.00065 -0.00022 0.00028 0.00006 2.12004 A22 1.90384 0.00025 -0.00039 -0.00145 -0.00184 1.90199 A23 1.93008 0.00060 -0.00019 0.00163 0.00144 1.93151 A24 1.92077 0.00015 0.00030 -0.00023 0.00007 1.92084 A25 1.94275 -0.00037 0.00051 0.00097 0.00147 1.94423 A26 1.83828 0.00054 -0.00015 0.00082 0.00067 1.83895 A27 1.89057 0.00019 -0.00007 0.00029 0.00022 1.89079 A28 1.94077 0.00008 0.00004 0.00044 0.00045 1.94121 A29 2.07955 0.00026 -0.00000 0.00002 -0.00006 2.07949 A30 2.08734 -0.00011 -0.00022 -0.00126 -0.00156 2.08579 A31 2.10661 -0.00013 0.00004 -0.00013 -0.00014 2.10648 A32 2.24646 0.00010 -0.00006 -0.00024 -0.00031 2.24615 A33 2.00892 -0.00003 0.00001 0.00007 0.00007 2.00899 A34 2.02773 -0.00007 0.00005 0.00010 0.00014 2.02787 A35 1.92154 0.00021 0.00044 0.00689 0.00734 1.92887 A36 1.91698 -0.00008 -0.00040 -0.00121 -0.00163 1.91534 A37 1.86393 -0.00017 -0.00015 -0.00717 -0.00733 1.85660 A38 1.92157 -0.00018 0.00014 -0.00042 -0.00029 1.92128 A39 1.91813 0.00013 0.00005 0.00089 0.00096 1.91909 A40 1.92094 0.00010 -0.00007 0.00089 0.00080 1.92174 A41 1.90750 0.00017 -0.00007 -0.00011 -0.00018 1.90732 A42 1.88345 -0.00005 0.00004 0.00038 0.00040 1.88386 A43 1.92574 -0.00008 0.00023 0.00032 0.00055 1.92629 A44 2.03255 -0.00001 -0.00002 -0.00028 -0.00030 2.03225 A45 1.83829 0.00000 -0.00038 -0.00081 -0.00119 1.83710 A46 1.87502 -0.00004 0.00023 0.00053 0.00075 1.87578 A47 1.91238 -0.00000 0.00008 0.00009 0.00018 1.91256 A48 1.85651 -0.00008 0.00017 0.00082 0.00097 1.85749 A49 1.91665 0.00005 -0.00037 -0.00212 -0.00249 1.91415 A50 1.95735 0.00023 0.00011 0.00114 0.00126 1.95861 A51 1.92077 -0.00022 0.00019 0.00033 0.00052 1.92128 A52 1.89901 0.00001 -0.00020 -0.00033 -0.00053 1.89848 A53 1.87209 -0.00015 -0.00025 -0.00089 -0.00114 1.87095 A54 1.91562 0.00017 -0.00016 -0.00022 -0.00038 1.91524 A55 1.93921 0.00002 0.00004 -0.00031 -0.00026 1.93895 A56 1.81070 0.00001 0.00009 0.00069 0.00077 1.81147 A57 1.95534 -0.00008 0.00033 0.00044 0.00077 1.95611 A58 1.96476 0.00002 -0.00006 0.00029 0.00023 1.96499 A59 1.90152 0.00001 0.00015 0.00070 0.00086 1.90239 A60 1.95172 0.00002 -0.00026 -0.00059 -0.00085 1.95087 A61 1.94541 0.00001 -0.00015 -0.00033 -0.00049 1.94492 A62 1.79578 0.00004 -0.00002 0.00062 0.00059 1.79637 A63 1.94025 -0.00007 0.00027 0.00035 0.00061 1.94087 A64 1.92399 -0.00001 0.00003 -0.00066 -0.00063 1.92336 A65 2.14765 0.00011 0.00003 -0.00009 -0.00007 2.14758 A66 2.13932 -0.00003 -0.00007 -0.00018 -0.00025 2.13907 A67 1.99611 -0.00008 0.00004 0.00026 0.00031 1.99642 A68 2.10153 -0.00001 0.00002 0.00001 0.00003 2.10156 A69 2.21832 -0.00003 -0.00002 -0.00009 -0.00011 2.21821 A70 1.96333 0.00004 0.00001 0.00008 0.00007 1.96341 A71 2.15762 0.00007 -0.00003 -0.00002 -0.00004 2.15758 A72 1.99855 -0.00004 0.00002 0.00013 0.00013 1.99868 A73 2.12696 -0.00003 0.00001 -0.00012 -0.00011 2.12685 A74 2.09519 0.00001 -0.00001 -0.00009 -0.00009 2.09510 A75 2.06655 -0.00001 0.00002 0.00017 0.00018 2.06673 A76 2.12144 -0.00000 -0.00001 -0.00008 -0.00008 2.12135 D1 -1.78576 0.00044 -0.00254 -0.00477 -0.00732 -1.79307 D2 2.58229 -0.00027 -0.00190 -0.00220 -0.00410 2.57819 D3 0.31039 -0.00028 -0.00217 -0.00412 -0.00628 0.30410 D4 -3.11457 -0.00065 0.00233 -0.01015 -0.00782 -3.12239 D5 -1.22112 -0.00066 0.00166 -0.01087 -0.00921 -1.23032 D6 1.01544 -0.00046 0.00206 -0.01038 -0.00832 1.00712 D7 2.73443 -0.00052 0.00329 0.01908 0.02237 2.75680 D8 0.80750 -0.00015 0.00382 0.02027 0.02409 0.83158 D9 -1.32458 -0.00025 0.00344 0.02034 0.02377 -1.30081 D10 -2.68529 -0.00039 0.00313 0.01115 0.01427 -2.67101 D11 -0.86387 -0.00018 0.00283 0.00719 0.01003 -0.85383 D12 1.40298 0.00000 0.00314 0.00921 0.01235 1.41533 D13 -1.92515 0.00038 0.00187 0.06347 0.06534 -1.85981 D14 2.52438 -0.00022 0.00167 0.06265 0.06433 2.58871 D15 0.18459 0.00004 0.00179 0.06446 0.06624 0.25083 D16 0.86300 0.00028 0.00062 -0.00665 -0.00602 0.85698 D17 2.66800 0.00010 0.00046 -0.00429 -0.00384 2.66416 D18 -1.29926 -0.00013 0.00033 -0.00693 -0.00660 -1.30586 D19 -1.31188 -0.00016 -0.00243 0.00001 -0.00242 -1.31431 D20 3.11453 -0.00022 -0.00225 0.00048 -0.00176 3.11277 D21 0.92402 0.00027 -0.00260 0.00059 -0.00201 0.92201 D22 0.78431 0.00048 0.00377 0.01103 0.01479 0.79911 D23 2.66808 0.00031 0.00363 0.01061 0.01424 2.68232 D24 -1.33444 -0.00027 0.00347 0.01007 0.01354 -1.32091 D25 -1.85939 -0.00002 -0.00236 -0.01119 -0.01356 -1.87295 D26 2.53994 0.00027 -0.00267 -0.01308 -0.01575 2.52419 D27 0.23627 0.00034 -0.00208 -0.01199 -0.01407 0.22220 D28 2.13246 -0.00049 -0.00884 -0.14010 -0.14892 1.98354 D29 0.01370 -0.00034 -0.00902 -0.14324 -0.15224 -0.13855 D30 -2.06894 -0.00032 -0.00859 -0.13946 -0.14808 -2.21702 D31 -2.37542 0.00001 -0.00307 -0.00554 -0.00860 -2.38402 D32 -0.41915 0.00003 -0.00317 -0.00529 -0.00847 -0.42762 D33 1.76529 0.00019 -0.00333 -0.00531 -0.00864 1.75665 D34 -2.63654 0.00009 0.00404 0.01482 0.01886 -2.61769 D35 1.67350 0.00001 0.00412 0.01398 0.01810 1.69160 D36 -0.48906 0.00001 0.00438 0.01552 0.01991 -0.46916 D37 -2.31126 -0.00000 0.00116 0.00635 0.00751 -2.30375 D38 -0.08539 0.00006 0.00110 0.00619 0.00729 -0.07809 D39 1.95841 -0.00006 0.00153 0.00722 0.00874 1.96715 D40 2.48958 0.00011 -0.00078 -0.00581 -0.00660 2.48298 D41 0.37022 -0.00012 -0.00106 -0.00772 -0.00879 0.36143 D42 -1.68192 -0.00012 -0.00073 -0.00669 -0.00742 -1.68934 D43 1.16238 -0.00001 -0.00056 -0.00512 -0.00568 1.15670 D44 -0.97671 -0.00008 -0.00054 -0.00533 -0.00586 -0.98256 D45 -3.05195 -0.00002 -0.00054 -0.00524 -0.00577 -3.05772 D46 -1.83124 -0.00016 0.00184 0.00528 0.00710 -1.82413 D47 2.31286 -0.00023 0.00186 0.00507 0.00693 2.31979 D48 0.23762 -0.00017 0.00186 0.00515 0.00701 0.24462 D49 0.11727 -0.00015 0.00167 0.00626 0.00794 0.12521 D50 -3.03934 -0.00014 0.00162 0.00574 0.00737 -3.03197 D51 3.10921 -0.00000 -0.00077 -0.00435 -0.00512 3.10409 D52 -0.04740 0.00001 -0.00081 -0.00488 -0.00569 -0.05309 D53 3.04114 0.00017 -0.00206 -0.00805 -0.01010 3.03103 D54 -0.11153 0.00019 -0.00229 -0.00974 -0.01202 -0.12354 D55 0.04986 -0.00002 0.00038 0.00250 0.00288 0.05273 D56 -3.10281 0.00000 0.00015 0.00081 0.00096 -3.10184 D57 -3.13551 0.00006 0.00084 0.00578 0.00663 -3.12888 D58 0.02102 0.00005 0.00089 0.00631 0.00720 0.02822 D59 -0.00730 0.00006 -0.00030 -0.00044 -0.00073 -0.00803 D60 -3.13396 0.00005 -0.00025 0.00009 -0.00017 -3.13412 D61 -3.13999 0.00001 -0.00099 -0.00457 -0.00555 3.13764 D62 0.00595 -0.00008 -0.00043 -0.00452 -0.00495 0.00101 D63 0.01511 0.00000 0.00016 0.00171 0.00187 0.01698 D64 -3.12213 -0.00008 0.00072 0.00176 0.00248 -3.11965 D65 1.16488 -0.00001 -0.00050 -0.00456 -0.00506 1.15982 D66 -3.06086 0.00004 -0.00017 -0.00277 -0.00295 -3.06381 D67 -0.94432 0.00006 -0.00021 -0.00220 -0.00241 -0.94673 D68 -3.00229 -0.00009 -0.00065 -0.00187 -0.00250 -3.00479 D69 -0.94485 -0.00004 -0.00032 -0.00008 -0.00039 -0.94524 D70 1.17170 -0.00002 -0.00036 0.00050 0.00014 1.17184 D71 -0.88355 0.00000 -0.00061 -0.00045 -0.00106 -0.88461 D72 1.17389 0.00005 -0.00028 0.00133 0.00104 1.17494 D73 -2.99275 0.00007 -0.00033 0.00191 0.00158 -2.99116 D74 1.79843 0.00004 -0.00090 -0.00255 -0.00345 1.79498 D75 -0.22844 -0.00009 -0.00065 -0.00224 -0.00289 -0.23134 D76 -2.35230 -0.00009 -0.00081 -0.00326 -0.00407 -2.35637 D77 -2.33316 0.00022 -0.00098 -0.00259 -0.00358 -2.33674 D78 1.92315 0.00008 -0.00073 -0.00229 -0.00302 1.92013 D79 -0.20071 0.00009 -0.00089 -0.00330 -0.00420 -0.20490 D80 -0.27795 0.00018 -0.00132 -0.00342 -0.00473 -0.28268 D81 -2.30482 0.00005 -0.00107 -0.00311 -0.00417 -2.30899 D82 1.85451 0.00006 -0.00123 -0.00412 -0.00535 1.84916 D83 -2.56440 -0.00003 0.00086 0.00594 0.00681 -2.55759 D84 -0.49088 0.00003 0.00063 0.00591 0.00654 -0.48434 D85 1.56823 0.00000 0.00077 0.00565 0.00642 1.57465 D86 1.62841 -0.00011 0.00059 0.00466 0.00525 1.63366 D87 -2.58125 -0.00006 0.00035 0.00462 0.00498 -2.57628 D88 -0.52215 -0.00008 0.00050 0.00437 0.00486 -0.51729 D89 -0.50060 0.00000 0.00041 0.00373 0.00414 -0.49646 D90 1.57293 0.00006 0.00018 0.00369 0.00386 1.57679 D91 -2.65115 0.00003 0.00032 0.00343 0.00375 -2.64740 D92 0.46859 0.00014 0.00039 -0.00045 -0.00006 0.46853 D93 -1.56953 0.00009 0.00035 -0.00136 -0.00102 -1.57055 D94 2.64313 0.00015 0.00003 -0.00180 -0.00176 2.64137 D95 2.46455 0.00004 0.00008 -0.00122 -0.00114 2.46341 D96 0.42643 -0.00001 0.00003 -0.00213 -0.00210 0.42433 D97 -1.64409 0.00006 -0.00028 -0.00257 -0.00285 -1.64694 D98 -1.70108 -0.00003 0.00050 -0.00009 0.00040 -1.70068 D99 2.54398 -0.00008 0.00045 -0.00100 -0.00055 2.54343 D100 0.47346 -0.00001 0.00014 -0.00144 -0.00130 0.47216 D101 3.13889 -0.00003 0.00049 0.00137 0.00186 3.14075 D102 -0.00655 -0.00009 0.00085 0.00232 0.00317 -0.00338 D103 -0.00740 0.00006 -0.00011 0.00131 0.00121 -0.00620 D104 3.13034 0.00000 0.00025 0.00226 0.00251 3.13285 D105 -0.01978 -0.00002 0.00012 -0.00060 -0.00048 -0.02026 D106 3.12578 0.00003 -0.00025 -0.00158 -0.00183 3.12396 D107 3.13367 -0.00004 0.00036 0.00121 0.00157 3.13524 D108 -0.00395 0.00001 -0.00001 0.00022 0.00022 -0.00373 Item Value Threshold Converged? Maximum Force 0.002447 0.002500 YES RMS Force 0.000432 0.001667 YES Maximum Displacement 0.513511 0.010000 NO RMS Displacement 0.136151 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.887739 0.000000 3 P 2.755478 5.249738 0.000000 4 O 1.588440 1.692927 4.084966 0.000000 5 O 1.636876 3.771826 1.644991 2.570296 0.000000 6 O 4.005361 1.588236 6.541589 2.523536 4.991404 7 O 1.581656 4.040706 3.226303 2.481924 2.547553 8 O 3.149763 1.590774 5.591190 2.561294 4.405623 9 O 3.277727 5.364997 1.586535 4.618347 2.549695 10 O 4.062206 6.190093 1.589760 5.106000 2.548555 11 O 7.664480 6.551561 9.419946 6.304663 7.918630 12 O 6.754345 5.178712 8.345383 5.333273 6.770657 13 O 6.006373 4.361594 8.414496 4.512311 6.843589 14 O 1.497430 3.161377 3.138788 2.592642 2.557150 15 O 3.558005 1.473058 5.293489 2.613230 3.854861 16 O 3.080520 5.919599 1.488715 4.519616 2.549794 17 O 8.526107 6.183701 10.910998 6.952439 9.279813 18 O 11.531852 9.539484 14.179612 10.141069 12.663877 19 N 8.318650 6.580222 10.746544 6.849565 9.188470 20 N 9.857928 7.696609 12.419831 8.367199 10.841213 21 C 5.107221 2.652469 7.419714 3.538824 5.794713 22 C 7.246972 5.725051 9.526683 5.782261 7.968816 23 C 5.469626 3.646228 7.679243 3.905515 6.051471 24 C 7.654185 6.058655 9.675179 6.158608 8.089392 25 C 6.794113 4.917602 8.772097 5.252826 7.145308 26 C 8.797427 6.671387 11.271873 7.267527 9.671316 27 C 10.507714 8.574585 13.113689 9.094194 11.586013 28 C 8.956933 7.477370 11.421420 7.595089 9.934243 29 C 9.998771 8.403373 12.547890 8.653580 11.070034 30 H 2.123045 4.876504 2.743994 3.330044 2.600037 31 H 2.671181 2.150705 4.904608 2.627565 3.930873 32 H 4.576096 6.842726 2.144826 5.606185 3.116028 33 H 2.827381 4.751641 2.132689 4.154171 2.598556 34 H 7.433082 6.355634 8.997135 6.103429 7.504644 35 H 7.555709 5.836666 9.052528 6.143283 7.494540 36 H 10.342955 7.995585 12.906039 8.838013 11.314749 37 H 5.163934 2.674792 7.200972 3.671846 5.583741 38 H 5.993292 3.368089 8.392708 4.457581 6.788531 39 H 7.343909 6.227062 9.537141 5.998391 8.054627 40 H 4.785053 3.493982 6.825481 3.307179 5.222761 41 H 8.701072 6.948019 10.725548 7.181554 9.128821 42 H 7.389565 5.175002 9.428607 5.819244 7.787577 43 H 8.726847 7.583622 11.098333 7.457848 9.674088 44 H 10.611058 9.200283 13.152331 9.346015 11.730097 6 7 8 9 10 6 O 0.000000 7 O 4.738402 0.000000 8 O 2.457102 4.208840 0.000000 9 O 6.843645 4.143605 5.411872 0.000000 10 O 7.464283 4.552880 6.787420 2.466263 0.000000 11 O 5.485697 7.625949 7.822110 10.434915 9.731037 12 O 4.451340 7.246951 6.661172 9.109910 8.507002 13 O 2.910053 6.114182 5.234048 9.115701 9.183205 14 O 4.484039 2.650296 2.755681 2.911320 4.564944 15 O 2.627071 4.941735 2.661185 5.259211 5.922581 16 O 7.029611 2.792610 6.101803 2.652831 2.627120 17 O 4.706796 8.927900 6.964544 11.398534 11.565200 18 O 7.976143 11.530694 9.744272 14.676083 15.119634 19 N 5.030679 8.302382 7.283503 11.462432 11.499065 20 N 6.124857 10.025596 8.148336 12.922424 13.241368 21 C 1.451347 5.832718 3.782516 7.805156 8.116066 22 C 4.297595 7.223520 6.647553 10.338312 10.189061 23 C 2.437866 5.856607 4.856255 8.344733 8.287248 24 C 4.798176 7.789189 7.239277 10.515960 10.111616 25 C 3.809648 7.217799 6.217015 9.468903 9.171287 26 C 5.108128 9.001011 7.323295 11.834075 12.015786 27 C 6.993114 10.492138 8.897320 13.671181 14.012930 28 C 5.940389 8.730683 8.011293 12.188274 12.260277 29 C 6.840216 9.786872 8.772271 13.237467 13.452740 30 H 5.689651 0.992404 4.998117 3.781411 4.078007 31 H 3.303733 3.803711 0.991026 4.590607 6.186232 32 H 8.010981 4.768093 7.483470 3.267861 0.972226 33 H 6.242694 3.839058 4.590414 0.981463 3.302314 34 H 5.467516 7.515510 7.744510 10.007573 9.177139 35 H 5.141308 8.138053 7.316853 9.752092 9.119001 36 H 6.469433 10.635561 8.404425 13.312311 13.714838 37 H 2.091688 6.097062 4.003041 7.515291 7.732629 38 H 2.047931 6.709923 4.183347 8.680116 9.138323 39 H 4.892903 7.089087 7.117281 10.475395 10.203223 40 H 2.652933 5.077347 4.820613 7.630014 7.377372 41 H 5.639771 8.872845 8.096711 11.532180 11.127003 42 H 4.026011 7.954167 6.384275 9.983963 9.842440 43 H 6.129733 8.326810 8.144417 11.973202 11.929162 44 H 7.667518 10.267321 9.482082 13.877325 14.101820 11 12 13 14 15 11 O 0.000000 12 O 2.631366 0.000000 13 O 3.193808 3.549898 0.000000 14 O 8.892350 7.816360 6.898522 0.000000 15 O 6.902564 5.022497 5.182072 3.755776 0.000000 16 O 9.661998 8.973730 8.632631 3.559616 6.276498 17 O 4.341412 4.277085 3.026855 9.182571 6.588937 18 O 7.518290 8.548129 6.055643 12.040215 10.377408 19 N 3.591735 4.789594 2.354942 9.159132 7.345307 20 N 5.657490 6.340234 4.173032 10.444450 8.380998 21 C 4.571512 3.265667 2.407741 5.731073 3.058454 22 C 2.383715 3.620679 1.414089 8.233495 6.431185 23 C 3.104847 2.415881 1.431187 6.400493 4.137676 24 C 1.415272 2.467617 2.394043 8.717160 6.431322 25 C 2.425975 1.429695 2.377835 7.759034 5.067910 26 C 4.399730 4.977895 2.971679 9.488782 7.293099 27 C 6.327063 7.412890 4.892054 11.102948 9.412163 28 C 4.431172 6.024475 3.302754 9.791813 8.400069 29 C 5.701750 7.192830 4.443150 10.717091 9.352765 30 H 8.382188 8.003041 7.059242 2.972859 5.636034 31 H 8.472664 7.308402 6.020942 1.899405 3.014037 32 H 9.819398 8.789714 9.490781 5.235499 6.662550 33 H 10.245631 8.935114 8.653124 2.092046 4.780581 34 H 0.976874 1.971537 3.620547 8.681228 6.519332 35 H 3.183637 0.969357 4.299667 8.555870 5.504600 36 H 6.354569 6.729146 4.847318 10.835966 8.574898 37 H 4.920571 3.031234 3.352070 5.756778 2.511597 38 H 4.980774 3.837363 2.593004 6.462745 3.776725 39 H 2.336518 4.184843 2.067405 8.430871 7.028012 40 H 3.083484 2.446812 2.077093 5.892674 3.980698 41 H 2.078808 3.064377 3.240081 9.719549 7.244667 42 H 3.315596 2.090996 2.895692 8.203292 5.209053 43 H 4.240959 6.140734 3.432444 9.658857 8.568016 44 H 6.457473 8.134224 5.297539 11.327678 10.228097 16 17 18 19 20 16 O 0.000000 17 O 11.349619 0.000000 18 O 14.267820 4.569692 0.000000 19 N 10.890667 2.306535 4.061194 0.000000 20 N 12.659202 2.284150 2.287044 2.334107 0.000000 21 C 8.010563 3.618361 7.487568 4.336831 5.408176 22 C 9.694634 2.799036 5.528642 1.473199 3.695145 23 C 8.109439 3.362592 7.176656 3.470716 5.093000 24 C 10.004058 2.929611 6.439375 2.565774 4.415517 25 C 9.293007 2.936688 7.160358 3.459644 4.951417 26 C 11.558363 1.224247 3.591169 1.398061 1.378945 27 C 13.207744 3.619322 1.218655 2.845670 1.414378 28 C 11.400330 3.548235 3.576355 1.383249 2.675077 29 C 12.510880 4.069837 2.395883 2.408523 2.385695 30 H 1.943718 9.890317 12.491422 9.237396 11.001409 31 H 5.398399 7.912306 10.655299 8.137252 9.093426 32 H 2.667655 11.976716 15.464885 11.762757 13.614184 33 H 2.994160 10.885811 14.028326 10.977438 12.330772 34 H 9.349064 4.744712 8.309582 4.372025 6.333448 35 H 9.767173 4.412656 8.792477 5.248064 6.555389 36 H 13.230147 2.470782 2.482926 3.240272 1.014259 37 H 7.973319 4.214522 8.371006 5.211435 6.215006 38 H 8.971406 2.917215 6.707221 4.011776 4.638472 39 H 9.554700 3.842414 5.920769 2.053335 4.386355 40 H 7.214742 4.423637 8.083353 4.235217 6.073247 41 H 11.087920 2.706486 6.065671 2.640910 4.073031 42 H 10.036556 2.324027 6.831691 3.582845 4.553041 43 H 10.964127 4.384275 4.508457 2.082007 3.756937 44 H 13.007713 5.151455 2.704630 3.389445 3.376776 21 22 23 24 25 21 C 0.000000 22 C 3.571858 0.000000 23 C 1.515081 2.348022 0.000000 24 C 3.722864 1.544767 2.414217 0.000000 25 C 2.533456 2.434900 1.536835 1.549603 0.000000 26 C 4.252700 2.476106 3.782027 3.099401 3.582472 27 C 6.462919 4.313027 6.034490 5.262995 6.028020 28 C 5.482341 2.468002 4.606272 3.702525 4.754660 29 C 6.425441 3.731823 5.743212 4.881313 5.865407 30 H 6.761040 8.126046 6.765366 8.641721 8.077674 31 H 4.631503 7.428538 5.611377 8.004975 6.986465 32 H 8.629510 10.413683 8.645983 10.325466 9.495786 33 H 7.305583 9.935150 7.952926 10.212774 9.156525 34 H 4.496274 3.102448 3.126133 1.920910 2.311424 35 H 3.845789 4.246729 3.204468 2.927522 1.963559 36 H 5.699075 4.493915 5.595538 5.037009 5.372533 37 H 1.093781 4.371315 2.151701 4.176839 2.734535 38 H 1.092500 3.618030 2.149155 3.881070 2.836986 39 H 4.373818 1.094250 3.039583 2.144489 3.240082 40 H 2.155428 2.912130 1.098747 2.895966 2.157793 41 H 4.458247 2.204764 3.336195 1.096234 2.215362 42 H 2.606310 2.965681 2.182392 2.181048 1.090342 43 H 5.792982 2.579611 4.749852 3.847659 5.006044 44 H 7.366788 4.592093 6.652249 5.782796 6.840848 26 27 28 29 30 26 C 0.000000 27 C 2.518048 0.000000 28 C 2.417053 2.429552 0.000000 29 C 2.845714 1.454832 1.349341 0.000000 30 H 9.967183 11.450192 9.639858 10.707362 0.000000 31 H 8.253258 9.802333 8.820025 9.609380 4.459693 32 H 12.372369 14.335058 12.467973 13.691191 4.186038 33 H 11.300034 13.062272 11.683462 12.674299 3.641699 34 H 5.018928 7.124048 5.323756 6.588686 8.228848 35 H 5.245719 7.708205 6.532168 7.623061 8.881374 36 H 2.029062 2.072534 3.689171 3.306192 11.621166 37 H 5.035497 7.362574 6.432635 7.391008 6.955793 38 H 3.619482 5.766325 5.174492 5.940736 7.662948 39 H 3.337383 4.712818 2.462363 3.811641 7.939269 40 H 4.760961 6.913793 5.227673 6.453823 5.930416 41 H 2.890403 4.960443 3.755361 4.752793 9.732800 42 H 3.270846 5.787999 4.959505 5.892873 8.840900 43 H 3.358076 3.431928 1.084584 2.131195 9.186464 44 H 3.927339 2.187286 2.125538 1.081678 11.156296 31 32 33 34 35 31 H 0.000000 32 H 6.903739 0.000000 33 H 3.715745 4.097329 0.000000 34 H 8.352273 9.272224 9.881025 0.000000 35 H 7.986114 9.424151 9.594664 2.504978 0.000000 36 H 9.376015 14.140944 12.696156 6.945009 6.833987 37 H 4.764510 8.294313 7.084929 4.632147 3.461777 38 H 5.124864 9.679966 8.113763 5.030301 4.257090 39 H 7.814523 10.333218 10.116186 3.188910 4.884861 40 H 5.423884 7.671603 7.325760 2.945645 3.380132 41 H 8.908996 11.350326 11.219566 2.562932 3.206795 42 H 7.226100 10.241510 9.617702 3.237686 2.181939 43 H 8.874654 12.060693 11.515719 5.173026 6.744389 44 H 10.276947 14.299564 13.309763 7.383672 8.598803 36 37 38 39 40 36 H 0.000000 37 H 6.410758 0.000000 38 H 4.804104 1.792074 0.000000 39 H 5.284066 5.174255 4.560786 0.000000 40 H 6.638318 2.537710 3.057138 3.269385 0.000000 41 H 4.609865 4.855328 4.406179 2.815488 3.939569 42 H 4.784739 2.710331 2.533355 3.941620 3.032799 43 H 4.770507 6.744132 5.674996 2.100198 5.158148 44 H 4.219937 8.361518 6.922013 4.472431 7.280906 41 42 43 44 41 H 0.000000 42 H 2.394946 0.000000 43 H 4.075918 5.423167 0.000000 44 H 5.677582 6.933617 2.487718 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.564842 -0.738485 0.549002 2 15 0 -1.401195 -1.032978 -1.340692 3 15 0 -6.045814 0.459430 0.598375 4 8 0 -2.087474 -0.401841 0.072350 5 8 0 -4.463240 0.574708 0.164596 6 8 0 0.138754 -1.002038 -0.953275 7 8 0 -3.449806 -0.696597 2.125912 8 8 0 -1.721382 -2.586059 -1.214270 9 8 0 -6.671625 -0.527944 -0.474261 10 8 0 -6.666535 1.855565 0.159230 11 8 0 2.920200 3.327145 0.947937 12 8 0 1.603681 3.184789 -1.325959 13 8 0 2.364255 0.218633 0.469932 14 8 0 -4.159597 -1.950694 -0.098387 15 8 0 -1.835648 -0.273175 -2.525534 16 8 0 -6.123182 0.106387 2.042552 17 8 0 4.657065 0.195160 -1.506005 18 8 0 7.856624 -2.330214 0.559760 19 7 0 4.695906 0.208557 0.800164 20 7 0 6.240386 -1.043978 -0.422045 21 6 0 1.045569 -0.026380 -1.529632 22 6 0 3.460663 1.006208 0.890957 23 6 0 1.545029 0.928446 -0.464589 24 6 0 3.433874 2.326326 0.089162 25 6 0 2.422579 2.045590 -1.050899 26 6 0 5.157635 -0.190820 -0.457564 27 6 0 6.908058 -1.578905 0.704247 28 6 0 5.269834 -0.292363 1.954748 29 6 0 6.325969 -1.132164 1.960483 30 1 0 -4.350782 -0.539417 2.511141 31 1 0 -2.677104 -2.729427 -0.994785 32 1 0 -6.856923 2.417135 0.929694 33 1 0 -6.086354 -1.306153 -0.597216 34 1 0 2.290656 3.837809 0.402795 35 1 0 1.987397 3.661827 -2.077524 36 1 0 6.588663 -1.335316 -1.328989 37 1 0 0.535843 0.528630 -2.322412 38 1 0 1.882645 -0.591929 -1.945583 39 1 0 3.360815 1.262903 1.949976 40 1 0 0.695183 1.385370 0.060984 41 1 0 4.426557 2.600369 -0.286619 42 1 0 2.947265 1.706869 -1.944666 43 1 0 4.809299 0.054571 2.873370 44 1 0 6.758576 -1.491047 2.884649 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3030907 0.0502295 0.0485633 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3679.2776178842 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17397490 A.U. after 12 cycles Convg = 0.4347D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003932220 RMS 0.000572324 Step number 48 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.48D-01 RLast= 2.95D-01 DXMaxT set to 8.09D-01 Eigenvalues --- 0.00012 0.00205 0.00277 0.00372 0.00456 Eigenvalues --- 0.00490 0.00586 0.01121 0.01216 0.01374 Eigenvalues --- 0.01950 0.02410 0.02595 0.02605 0.02671 Eigenvalues --- 0.02727 0.02804 0.02859 0.03014 0.03383 Eigenvalues --- 0.03611 0.04173 0.04228 0.04671 0.05000 Eigenvalues --- 0.05173 0.05279 0.05334 0.05470 0.05629 Eigenvalues --- 0.05733 0.05756 0.06028 0.06606 0.06829 Eigenvalues --- 0.07550 0.07739 0.08410 0.08851 0.11251 Eigenvalues --- 0.11926 0.13427 0.14099 0.14345 0.14706 Eigenvalues --- 0.15180 0.15316 0.15627 0.15741 0.15890 Eigenvalues --- 0.15968 0.16000 0.16012 0.16061 0.16187 Eigenvalues --- 0.16393 0.16571 0.17106 0.17374 0.17564 Eigenvalues --- 0.18444 0.18947 0.19140 0.20645 0.21267 Eigenvalues --- 0.21612 0.21805 0.22052 0.22439 0.22477 Eigenvalues --- 0.23067 0.23615 0.23804 0.24546 0.24663 Eigenvalues --- 0.25026 0.25560 0.26703 0.28120 0.28500 Eigenvalues --- 0.30819 0.32148 0.33673 0.33853 0.34055 Eigenvalues --- 0.34311 0.34366 0.34910 0.36448 0.37812 Eigenvalues --- 0.38513 0.41290 0.42016 0.42782 0.46462 Eigenvalues --- 0.48493 0.48812 0.49284 0.51041 0.51279 Eigenvalues --- 0.51569 0.53501 0.55346 0.56683 0.58576 Eigenvalues --- 0.61078 0.61475 0.62748 0.66289 0.74430 Eigenvalues --- 0.77314 0.77401 0.78809 0.89319 0.91094 Eigenvalues --- 0.92608 0.94415 0.95201 0.96730 0.98271 Eigenvalues --- 0.98330 0.99925 1.00111 1.01121 1.02672 Eigenvalues --- 1.398871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.499 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.22333 -0.22333 Cosine: 0.993 > 0.970 Length: 1.005 GDIIS step was calculated using 2 of the last 48 vectors. Iteration 1 RMS(Cart)= 0.03580498 RMS(Int)= 0.00029183 Iteration 2 RMS(Cart)= 0.00102259 RMS(Int)= 0.00001357 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00001357 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00172 -0.00273 0.00035 -0.00105 -0.00070 3.00101 R2 3.09325 0.00024 0.00030 -0.00015 0.00015 3.09340 R3 2.98890 0.00184 -0.00033 0.00177 0.00144 2.99034 R4 2.82973 0.00033 -0.00006 0.00012 0.00006 2.82979 R5 3.19917 0.00137 -0.00060 -0.00289 -0.00348 3.19568 R6 3.00133 -0.00254 0.00053 0.00055 0.00108 3.00241 R7 3.00613 -0.00057 0.00004 0.00141 0.00145 3.00758 R8 2.78368 -0.00034 -0.00005 -0.00107 -0.00112 2.78256 R9 3.10858 0.00393 -0.00115 0.00024 -0.00091 3.10767 R10 2.99812 0.00081 -0.00002 0.00008 0.00006 2.99818 R11 3.00421 0.00008 -0.00005 0.00045 0.00040 3.00461 R12 2.81326 -0.00033 0.00007 -0.00079 -0.00072 2.81255 R13 2.74265 -0.00013 -0.00025 -0.00066 -0.00091 2.74174 R14 1.87537 -0.00108 0.00013 -0.00267 -0.00254 1.87283 R15 1.87277 -0.00287 0.00016 -0.00505 -0.00489 1.86788 R16 1.85470 0.00281 -0.00033 0.00277 0.00244 1.85714 R17 1.83724 0.00005 -0.00010 -0.00086 -0.00096 1.83628 R18 2.67448 -0.00010 0.00011 -0.00008 0.00003 2.67451 R19 1.84602 0.00021 0.00001 0.00033 0.00033 1.84636 R20 2.70173 -0.00083 0.00022 0.00013 0.00035 2.70208 R21 1.83182 -0.00006 -0.00007 -0.00061 -0.00068 1.83114 R22 2.67224 0.00016 -0.00016 -0.00030 -0.00046 2.67178 R23 2.70455 -0.00065 0.00025 -0.00101 -0.00077 2.70378 R24 2.31349 -0.00062 0.00012 0.00028 0.00040 2.31389 R25 2.30292 -0.00014 0.00002 -0.00001 0.00000 2.30293 R26 2.78394 -0.00095 0.00050 0.00036 0.00086 2.78480 R27 2.64195 0.00078 -0.00025 -0.00067 -0.00093 2.64103 R28 2.61396 0.00021 0.00005 0.00068 0.00074 2.61470 R29 2.60583 -0.00008 0.00001 -0.00032 -0.00031 2.60552 R30 2.67279 0.00001 -0.00002 0.00003 0.00001 2.67280 R31 1.91667 -0.00002 -0.00002 -0.00024 -0.00026 1.91642 R32 2.86309 0.00018 0.00035 0.00188 0.00223 2.86532 R33 2.06695 0.00006 0.00008 0.00055 0.00064 2.06758 R34 2.06453 -0.00026 -0.00010 -0.00098 -0.00108 2.06345 R35 2.91919 0.00008 -0.00026 -0.00115 -0.00139 2.91780 R36 2.06783 -0.00005 -0.00004 -0.00067 -0.00071 2.06712 R37 2.90420 0.00053 0.00003 0.00270 0.00271 2.90691 R38 2.07633 0.00005 -0.00001 0.00016 0.00014 2.07647 R39 2.92833 -0.00027 -0.00019 -0.00252 -0.00270 2.92562 R40 2.07158 0.00037 -0.00001 0.00096 0.00095 2.07253 R41 2.06045 -0.00003 -0.00007 -0.00045 -0.00052 2.05993 R42 2.74923 0.00008 -0.00004 -0.00031 -0.00035 2.74889 R43 2.54989 -0.00000 -0.00001 0.00007 0.00006 2.54994 R44 2.04957 -0.00007 -0.00002 -0.00037 -0.00039 2.04918 R45 2.04408 -0.00005 -0.00001 -0.00023 -0.00024 2.04383 A1 1.84416 -0.00062 -0.00015 -0.00342 -0.00357 1.84059 A2 1.79868 -0.00017 -0.00002 0.00205 0.00203 1.80071 A3 1.99461 0.00021 0.00006 -0.00091 -0.00085 1.99377 A4 1.82638 0.00136 -0.00060 -0.00215 -0.00275 1.82363 A5 1.90702 -0.00056 0.00024 0.00556 0.00581 1.91283 A6 2.07301 -0.00016 0.00036 -0.00177 -0.00141 2.07159 A7 1.75401 -0.00001 0.00068 0.00024 0.00093 1.75494 A8 1.78856 0.00063 0.00031 0.00133 0.00165 1.79021 A9 1.93854 -0.00012 -0.00030 0.00171 0.00141 1.93994 A10 1.76684 0.00012 -0.00115 -0.00069 -0.00184 1.76500 A11 2.06249 -0.00019 0.00014 -0.00050 -0.00037 2.06212 A12 2.10382 -0.00027 0.00039 -0.00166 -0.00127 2.10255 A13 1.81813 -0.00068 0.00059 0.00403 0.00462 1.82274 A14 1.81445 -0.00007 -0.00020 -0.00132 -0.00152 1.81293 A15 1.89909 0.00099 -0.00005 -0.00288 -0.00294 1.89614 A16 1.77805 0.00032 -0.00026 -0.00415 -0.00440 1.77365 A17 2.08033 0.00014 -0.00021 0.00515 0.00494 2.08528 A18 2.04423 -0.00077 0.00017 -0.00094 -0.00077 2.04346 A19 2.15135 0.00046 0.00078 -0.00317 -0.00239 2.14896 A20 1.99311 0.00200 -0.00053 -0.00226 -0.00279 1.99032 A21 2.12004 -0.00084 0.00001 -0.00906 -0.00905 2.11099 A22 1.90199 0.00035 -0.00041 -0.00175 -0.00216 1.89984 A23 1.93151 0.00046 0.00032 0.00302 0.00334 1.93485 A24 1.92084 0.00017 0.00002 -0.00138 -0.00137 1.91948 A25 1.94423 -0.00051 0.00033 -0.00093 -0.00060 1.94363 A26 1.83895 0.00005 0.00015 -0.00073 -0.00058 1.83837 A27 1.89079 0.00023 0.00005 0.00163 0.00168 1.89246 A28 1.94121 0.00017 0.00010 0.00237 0.00236 1.94357 A29 2.07949 0.00018 -0.00001 0.00041 0.00039 2.07988 A30 2.08579 0.00009 -0.00035 0.00023 -0.00012 2.08566 A31 2.10648 -0.00023 -0.00003 -0.00014 -0.00018 2.10629 A32 2.24615 0.00013 -0.00007 -0.00014 -0.00023 2.24592 A33 2.00899 -0.00004 0.00002 0.00016 0.00017 2.00916 A34 2.02787 -0.00009 0.00003 -0.00014 -0.00011 2.02776 A35 1.92887 0.00024 0.00164 0.00237 0.00401 1.93288 A36 1.91534 -0.00000 -0.00037 -0.00265 -0.00301 1.91233 A37 1.85660 -0.00016 -0.00164 -0.00168 -0.00332 1.85328 A38 1.92128 -0.00017 -0.00006 -0.00097 -0.00104 1.92024 A39 1.91909 -0.00006 0.00021 0.00125 0.00147 1.92056 A40 1.92174 0.00015 0.00018 0.00168 0.00186 1.92360 A41 1.90732 0.00022 -0.00004 0.00085 0.00082 1.90814 A42 1.88386 -0.00010 0.00009 0.00029 0.00035 1.88421 A43 1.92629 -0.00012 0.00012 -0.00197 -0.00183 1.92446 A44 2.03225 0.00001 -0.00007 -0.00123 -0.00128 2.03098 A45 1.83710 0.00003 -0.00027 0.00058 0.00031 1.83741 A46 1.87578 -0.00005 0.00017 0.00134 0.00151 1.87729 A47 1.91256 -0.00014 0.00004 0.00025 0.00031 1.91287 A48 1.85749 -0.00005 0.00022 0.00265 0.00280 1.86028 A49 1.91415 0.00012 -0.00056 -0.00157 -0.00211 1.91204 A50 1.95861 0.00024 0.00028 0.00203 0.00234 1.96095 A51 1.92128 -0.00015 0.00012 -0.00280 -0.00270 1.91858 A52 1.89848 -0.00002 -0.00012 -0.00046 -0.00056 1.89792 A53 1.87095 -0.00007 -0.00025 0.00027 0.00002 1.87096 A54 1.91524 0.00008 -0.00009 0.00105 0.00096 1.91620 A55 1.93895 0.00006 -0.00006 -0.00088 -0.00095 1.93800 A56 1.81147 0.00001 0.00017 0.00211 0.00225 1.81373 A57 1.95611 -0.00013 0.00017 -0.00234 -0.00215 1.95396 A58 1.96499 0.00005 0.00005 0.00002 0.00009 1.96507 A59 1.90239 0.00004 0.00019 0.00089 0.00112 1.90350 A60 1.95087 0.00003 -0.00019 -0.00060 -0.00077 1.95010 A61 1.94492 0.00003 -0.00011 -0.00013 -0.00026 1.94466 A62 1.79637 -0.00003 0.00013 0.00211 0.00218 1.79855 A63 1.94087 -0.00007 0.00014 -0.00075 -0.00060 1.94027 A64 1.92336 0.00000 -0.00014 -0.00136 -0.00148 1.92188 A65 2.14758 0.00013 -0.00002 -0.00041 -0.00042 2.14716 A66 2.13907 -0.00008 -0.00006 0.00015 0.00009 2.13916 A67 1.99642 -0.00005 0.00007 0.00026 0.00032 1.99675 A68 2.10156 -0.00002 0.00001 -0.00009 -0.00008 2.10148 A69 2.21821 0.00000 -0.00002 -0.00003 -0.00005 2.21816 A70 1.96341 0.00002 0.00002 0.00012 0.00013 1.96354 A71 2.15758 0.00010 -0.00001 -0.00013 -0.00014 2.15744 A72 1.99868 -0.00006 0.00003 0.00029 0.00032 1.99901 A73 2.12685 -0.00004 -0.00003 -0.00016 -0.00019 2.12666 A74 2.09510 0.00004 -0.00002 -0.00002 -0.00005 2.09506 A75 2.06673 -0.00005 0.00004 0.00028 0.00032 2.06705 A76 2.12135 0.00001 -0.00002 -0.00026 -0.00028 2.12107 D1 -1.79307 0.00082 -0.00163 0.01066 0.00903 -1.78404 D2 2.57819 -0.00039 -0.00092 0.01342 0.01250 2.59069 D3 0.30410 -0.00019 -0.00140 0.01472 0.01331 0.31742 D4 -3.12239 -0.00099 -0.00175 -0.03710 -0.03885 3.12195 D5 -1.23032 -0.00089 -0.00206 -0.03691 -0.03897 -1.26929 D6 1.00712 -0.00054 -0.00186 -0.03710 -0.03895 0.96817 D7 2.75680 -0.00063 0.00500 0.01206 0.01706 2.77386 D8 0.83158 -0.00036 0.00538 0.01578 0.02116 0.85274 D9 -1.30081 -0.00061 0.00531 0.01137 0.01667 -1.28413 D10 -2.67101 -0.00037 0.00319 -0.01133 -0.00815 -2.67916 D11 -0.85383 -0.00009 0.00224 -0.01166 -0.00942 -0.86325 D12 1.41533 -0.00007 0.00276 -0.01175 -0.00899 1.40634 D13 -1.85981 0.00045 0.01459 0.00446 0.01905 -1.84076 D14 2.58871 -0.00024 0.01437 0.00317 0.01754 2.60625 D15 0.25083 0.00018 0.01479 0.00651 0.02130 0.27213 D16 0.85698 0.00007 -0.00134 0.01272 0.01138 0.86837 D17 2.66416 0.00025 -0.00086 0.01313 0.01227 2.67644 D18 -1.30586 -0.00013 -0.00147 0.01040 0.00893 -1.29693 D19 -1.31431 -0.00031 -0.00054 0.00583 0.00529 -1.30901 D20 3.11277 -0.00040 -0.00039 0.00943 0.00904 3.12181 D21 0.92201 0.00002 -0.00045 0.01291 0.01246 0.93447 D22 0.79911 0.00042 0.00330 0.03165 0.03497 0.83408 D23 2.68232 0.00025 0.00318 0.03007 0.03325 2.71557 D24 -1.32091 -0.00042 0.00302 0.02888 0.03189 -1.28901 D25 -1.87295 -0.00024 -0.00303 0.02312 0.02009 -1.85285 D26 2.52419 0.00041 -0.00352 0.02056 0.01704 2.54123 D27 0.22220 0.00051 -0.00314 0.01796 0.01481 0.23701 D28 1.98354 -0.00023 -0.03326 -0.01955 -0.05281 1.93073 D29 -0.13855 -0.00018 -0.03400 -0.01813 -0.05212 -0.19067 D30 -2.21702 -0.00027 -0.03307 -0.01775 -0.05083 -2.26785 D31 -2.38402 0.00004 -0.00192 0.00358 0.00167 -2.38234 D32 -0.42762 0.00005 -0.00189 0.00668 0.00477 -0.42285 D33 1.75665 0.00021 -0.00193 0.00684 0.00491 1.76156 D34 -2.61769 0.00001 0.00421 0.02376 0.02794 -2.58975 D35 1.69160 0.00001 0.00404 0.02101 0.02508 1.71668 D36 -0.46916 -0.00004 0.00445 0.02333 0.02778 -0.44138 D37 -2.30375 -0.00003 0.00168 0.01656 0.01825 -2.28550 D38 -0.07809 0.00006 0.00163 0.01579 0.01744 -0.06065 D39 1.96715 -0.00013 0.00195 0.01648 0.01844 1.98559 D40 2.48298 0.00009 -0.00147 -0.01802 -0.01950 2.46348 D41 0.36143 -0.00008 -0.00196 -0.02219 -0.02417 0.33726 D42 -1.68934 -0.00010 -0.00166 -0.02231 -0.02396 -1.71330 D43 1.15670 0.00002 -0.00127 -0.00561 -0.00689 1.14981 D44 -0.98256 -0.00003 -0.00131 -0.00579 -0.00709 -0.98965 D45 -3.05772 0.00000 -0.00129 -0.00717 -0.00846 -3.06618 D46 -1.82413 -0.00018 0.00159 -0.00906 -0.00749 -1.83162 D47 2.31979 -0.00023 0.00155 -0.00924 -0.00769 2.31210 D48 0.24462 -0.00020 0.00157 -0.01063 -0.00906 0.23557 D49 0.12521 -0.00021 0.00177 -0.00602 -0.00424 0.12097 D50 -3.03197 -0.00019 0.00165 -0.00642 -0.00477 -3.03675 D51 3.10409 0.00003 -0.00114 -0.00249 -0.00363 3.10046 D52 -0.05309 0.00004 -0.00127 -0.00289 -0.00416 -0.05725 D53 3.03103 0.00021 -0.00226 0.00248 0.00023 3.03126 D54 -0.12354 0.00026 -0.00268 0.00314 0.00046 -0.12309 D55 0.05273 -0.00003 0.00064 -0.00108 -0.00044 0.05230 D56 -3.10184 0.00002 0.00022 -0.00042 -0.00021 -3.10205 D57 -3.12888 0.00004 0.00148 0.00815 0.00963 -3.11925 D58 0.02822 0.00002 0.00161 0.00855 0.01016 0.03838 D59 -0.00803 0.00007 -0.00016 0.00113 0.00097 -0.00706 D60 -3.13412 0.00005 -0.00004 0.00154 0.00150 -3.13262 D61 3.13764 0.00004 -0.00124 -0.00792 -0.00916 3.12848 D62 0.00101 -0.00007 -0.00110 -0.00906 -0.01016 -0.00915 D63 0.01698 0.00001 0.00042 -0.00084 -0.00043 0.01656 D64 -3.11965 -0.00010 0.00055 -0.00198 -0.00143 -3.12108 D65 1.15982 -0.00006 -0.00113 -0.00309 -0.00420 1.15562 D66 -3.06381 -0.00006 -0.00066 0.00163 0.00095 -3.06286 D67 -0.94673 -0.00002 -0.00054 0.00046 -0.00008 -0.94681 D68 -3.00479 -0.00001 -0.00056 -0.00550 -0.00603 -3.01082 D69 -0.94524 -0.00002 -0.00009 -0.00077 -0.00088 -0.94613 D70 1.17184 0.00002 0.00003 -0.00195 -0.00192 1.16993 D71 -0.88461 0.00003 -0.00024 -0.00322 -0.00343 -0.88805 D72 1.17494 0.00003 0.00023 0.00150 0.00171 1.17665 D73 -2.99116 0.00006 0.00035 0.00033 0.00068 -2.99048 D74 1.79498 -0.00004 -0.00077 -0.00128 -0.00205 1.79292 D75 -0.23134 -0.00011 -0.00065 -0.00356 -0.00420 -0.23553 D76 -2.35637 -0.00010 -0.00091 -0.00365 -0.00455 -2.36092 D77 -2.33674 0.00017 -0.00080 -0.00079 -0.00159 -2.33834 D78 1.92013 0.00011 -0.00067 -0.00307 -0.00374 1.91639 D79 -0.20490 0.00012 -0.00094 -0.00316 -0.00410 -0.20900 D80 -0.28268 0.00018 -0.00106 0.00016 -0.00090 -0.28358 D81 -2.30899 0.00012 -0.00093 -0.00212 -0.00304 -2.31204 D82 1.84916 0.00013 -0.00120 -0.00221 -0.00340 1.84576 D83 -2.55759 -0.00002 0.00152 0.01796 0.01949 -2.53810 D84 -0.48434 0.00001 0.00146 0.01877 0.02024 -0.46410 D85 1.57465 -0.00004 0.00143 0.01801 0.01945 1.59410 D86 1.63366 0.00004 0.00117 0.01479 0.01596 1.64962 D87 -2.57628 0.00008 0.00111 0.01560 0.01671 -2.55957 D88 -0.51729 0.00003 0.00109 0.01484 0.01592 -0.50137 D89 -0.49646 0.00008 0.00092 0.01732 0.01823 -0.47822 D90 1.57679 0.00012 0.00086 0.01813 0.01899 1.59578 D91 -2.64740 0.00007 0.00084 0.01737 0.01819 -2.62921 D92 0.46853 0.00009 -0.00001 -0.00902 -0.00903 0.45950 D93 -1.57055 0.00005 -0.00023 -0.01098 -0.01121 -1.58176 D94 2.64137 0.00015 -0.00039 -0.01063 -0.01101 2.63036 D95 2.46341 0.00005 -0.00026 -0.00719 -0.00746 2.45595 D96 0.42433 0.00000 -0.00047 -0.00915 -0.00964 0.41469 D97 -1.64694 0.00010 -0.00064 -0.00880 -0.00944 -1.65638 D98 -1.70068 -0.00008 0.00009 -0.00867 -0.00858 -1.70926 D99 2.54343 -0.00012 -0.00012 -0.01063 -0.01076 2.53267 D100 0.47216 -0.00002 -0.00029 -0.01028 -0.01056 0.46160 D101 3.14075 -0.00006 0.00042 0.00283 0.00324 -3.13919 D102 -0.00338 -0.00014 0.00071 0.00172 0.00243 -0.00095 D103 -0.00620 0.00007 0.00027 0.00406 0.00433 -0.00187 D104 3.13285 -0.00002 0.00056 0.00295 0.00351 3.13636 D105 -0.02026 -0.00003 -0.00011 0.00035 0.00024 -0.02002 D106 3.12396 0.00006 -0.00041 0.00149 0.00108 3.12504 D107 3.13524 -0.00009 0.00035 -0.00036 -0.00001 3.13523 D108 -0.00373 0.00000 0.00005 0.00078 0.00083 -0.00290 Item Value Threshold Converged? Maximum Force 0.003932 0.002500 NO RMS Force 0.000572 0.001667 YES Maximum Displacement 0.163768 0.010000 NO RMS Displacement 0.036224 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.883917 0.000000 3 P 2.752648 5.221717 0.000000 4 O 1.588068 1.691083 4.080275 0.000000 5 O 1.636955 3.759594 1.644508 2.566582 0.000000 6 O 4.006045 1.588805 6.527030 2.523485 4.982750 7 O 1.582418 4.043695 3.246649 2.484229 2.545508 8 O 3.152349 1.591542 5.568029 2.562106 4.402856 9 O 3.276215 5.311534 1.586567 4.598495 2.553909 10 O 4.059780 6.161179 1.589971 5.101129 2.546825 11 O 7.602250 6.531019 9.327389 6.257121 7.813847 12 O 6.696183 5.154180 8.247466 5.291844 6.674077 13 O 5.944298 4.338846 8.336141 4.450374 6.753745 14 O 1.497460 3.158043 3.120063 2.591641 2.562487 15 O 3.550525 1.472466 5.247585 2.612442 3.835885 16 O 3.079864 5.908725 1.488335 4.529459 2.546412 17 O 8.453337 6.133250 10.817750 6.877322 9.184117 18 O 11.476846 9.511328 14.113650 10.078236 12.586004 19 N 8.258285 6.554175 10.669968 6.788044 9.098670 20 N 9.800060 7.665001 12.346332 8.303467 10.759482 21 C 5.090976 2.645825 7.383151 3.522716 5.762707 22 C 7.184617 5.701697 9.445333 5.723163 7.873697 23 C 5.417417 3.618935 7.605481 3.856176 5.971425 24 C 7.592015 6.033085 9.585656 6.104588 7.990432 25 C 6.739996 4.893959 8.686725 5.206897 7.057181 26 C 8.732875 6.634446 11.189932 7.199552 9.581702 27 C 10.452713 8.548448 13.046520 9.032728 11.506306 28 C 8.904650 7.461576 11.356262 7.540940 9.851491 29 C 9.948467 8.386529 12.486594 8.598639 10.991529 30 H 2.121264 4.875101 2.776598 3.332488 2.604157 31 H 2.683696 2.151817 4.887639 2.636449 3.938747 32 H 4.568325 6.816362 2.144251 5.600917 3.104758 33 H 2.833142 4.711871 2.132704 4.143618 2.617717 34 H 7.371177 6.334045 8.899771 6.059701 7.398674 35 H 7.488972 5.798181 8.941396 6.093703 7.389483 36 H 10.283871 7.959011 12.830238 8.772306 11.234259 37 H 5.154898 2.664811 7.166506 3.668228 5.561741 38 H 5.986278 3.377553 8.366371 4.446631 6.767278 39 H 7.281645 6.208388 9.457818 5.942502 7.957161 40 H 4.713020 3.447359 6.732567 3.241909 5.118591 41 H 8.640547 6.921945 10.636813 7.128232 9.032428 42 H 7.345992 5.157560 9.351552 5.781122 7.712485 43 H 8.679700 7.576172 11.038861 7.411256 9.593533 44 H 10.565395 9.188712 13.097780 9.295370 11.655434 6 7 8 9 10 6 O 0.000000 7 O 4.748868 0.000000 8 O 2.456279 4.219563 0.000000 9 O 6.801363 4.171781 5.367794 0.000000 10 O 7.446329 4.566190 6.764671 2.462042 0.000000 11 O 5.502590 7.570514 7.821485 10.325391 9.611722 12 O 4.463905 7.200131 6.648533 8.982799 8.386803 13 O 2.912581 6.053129 5.237178 9.025936 9.088946 14 O 4.482774 2.649878 2.756138 2.898599 4.553110 15 O 2.626775 4.938672 2.660387 5.180756 5.874595 16 O 7.039119 2.823462 6.090003 2.656368 2.626366 17 O 4.656290 8.857867 6.934072 11.283861 11.457614 18 O 7.940334 11.469957 9.744205 14.604400 15.036100 19 N 5.016199 8.241010 7.285249 11.375594 11.402892 20 N 6.088622 9.965133 8.142792 12.837013 13.150894 21 C 1.450865 5.824416 3.782890 7.739805 8.072102 22 C 4.298358 7.162351 6.650130 10.245358 10.087369 23 C 2.441836 5.815120 4.847796 8.248085 8.199174 24 C 4.801188 7.732436 7.235352 10.407823 9.999226 25 C 3.814833 7.172212 6.211141 9.358699 9.066103 26 C 5.072603 8.936166 7.310924 11.737233 11.917155 27 C 6.963333 10.432355 8.900060 13.597496 13.927431 28 C 5.935491 8.674575 8.026620 12.119031 12.173702 29 C 6.826969 9.731306 8.787275 13.173589 13.370666 30 H 5.697566 0.991058 5.000343 3.824304 4.103808 31 H 3.304590 3.823298 0.988440 4.555849 6.171033 32 H 7.997748 4.775152 7.462133 3.267808 0.971719 33 H 6.211593 3.865176 4.553370 0.982754 3.305704 34 H 5.486397 7.463336 7.739283 9.889088 9.052349 35 H 5.138711 8.085744 7.289250 9.605856 8.984533 36 H 6.423566 10.574204 8.391072 13.221875 13.623713 37 H 2.089369 6.099090 3.990615 7.442243 7.693035 38 H 2.044632 6.703353 4.202218 8.630163 9.104056 39 H 4.903342 7.026581 7.124772 10.388571 10.101752 40 H 2.655695 5.025498 4.792698 7.512260 7.270237 41 H 5.636359 8.816627 8.091939 11.423435 11.014873 42 H 4.027281 7.917567 6.384573 9.880100 9.746008 43 H 6.139302 8.275600 8.169121 11.912769 11.846238 44 H 7.659722 10.215213 9.504251 13.824078 14.025250 11 12 13 14 15 11 O 0.000000 12 O 2.627589 0.000000 13 O 3.192238 3.547453 0.000000 14 O 8.843279 7.765052 6.856175 0.000000 15 O 6.861608 4.977555 5.151827 3.750932 0.000000 16 O 9.610490 8.914890 8.585623 3.530566 6.247526 17 O 4.347614 4.278489 3.018903 9.125677 6.538491 18 O 7.518357 8.546474 6.056715 12.010240 10.351196 19 N 3.591494 4.786957 2.355806 9.120140 7.312624 20 N 5.657685 6.338932 4.174227 10.408771 8.349961 21 C 4.581697 3.279925 2.408648 5.719455 3.049726 22 C 2.383135 3.617963 1.413845 8.190549 6.396791 23 C 3.114791 2.418180 1.430777 6.358962 4.097875 24 C 1.415288 2.465920 2.393545 8.670220 6.390611 25 C 2.425613 1.429881 2.381166 7.716609 5.028871 26 C 4.402291 4.977390 2.969402 9.444052 7.254720 27 C 6.326458 7.410905 4.893921 11.072472 9.385731 28 C 4.428139 6.021226 3.307370 9.763606 8.376620 29 C 5.699168 7.189891 4.447450 10.692319 9.331261 30 H 8.323817 7.953069 6.996870 2.963335 5.628906 31 H 8.462847 7.285945 6.015572 1.907905 3.011049 32 H 9.700769 8.674813 9.396228 5.217526 6.618183 33 H 10.161355 8.836956 8.582413 2.083618 4.724617 34 H 0.977051 1.966424 3.617832 8.629045 6.475075 35 H 3.193069 0.968998 4.300741 8.492955 5.443170 36 H 6.355734 6.728700 4.847353 10.797918 8.541683 37 H 4.934705 3.050896 3.352880 5.744351 2.496592 38 H 4.983952 3.853857 2.596732 6.467193 3.792079 39 H 2.337499 4.182322 2.065618 8.388226 6.995662 40 H 3.108212 2.444178 2.075288 5.827613 3.914111 41 H 2.078549 3.066834 3.240286 9.674518 7.205432 42 H 3.312028 2.090767 2.907883 8.172236 5.179264 43 H 4.235961 6.136870 3.438959 9.635844 8.549218 44 H 6.453546 8.130594 5.302550 11.308926 10.210916 16 17 18 19 20 16 O 0.000000 17 O 11.287939 0.000000 18 O 14.230246 4.569640 0.000000 19 N 10.847452 2.306015 4.061114 0.000000 20 N 12.615726 2.284244 2.286999 2.333799 0.000000 21 C 8.001810 3.569329 7.454056 4.318483 5.373318 22 C 9.648319 2.798679 5.528959 1.473655 3.695637 23 C 8.070845 3.337934 7.165366 3.465202 5.079780 24 C 9.952968 2.935594 6.438525 2.564510 4.414986 25 C 9.244774 2.933249 7.157383 3.457641 4.948198 26 C 11.507985 1.224458 3.590875 1.397570 1.378782 27 C 13.170297 3.619298 1.218656 2.845586 1.414384 28 C 11.367928 3.548116 3.576193 1.383639 2.675014 29 C 12.480782 4.069777 2.395686 2.408806 2.385652 30 H 1.985293 9.819385 12.429110 9.174631 10.939683 31 H 5.387492 7.876920 10.652697 8.132883 9.083981 32 H 2.667563 11.871510 15.378645 11.665478 13.522787 33 H 2.985602 10.792134 13.973454 10.910144 12.264499 34 H 9.293817 4.749315 8.309024 4.371042 6.332807 35 H 9.697098 4.422869 8.800266 5.255018 6.562574 36 H 13.183118 2.470935 2.482693 3.239811 1.014124 37 H 7.967001 4.167187 8.336370 5.194772 6.179661 38 H 8.968778 2.859583 6.664221 3.985630 4.594437 39 H 9.511118 3.842616 5.920508 2.053687 4.386344 40 H 7.162420 4.404375 8.080339 4.239956 6.067083 41 H 11.037484 2.720666 6.062641 2.637177 4.071417 42 H 9.994772 2.325626 6.831876 3.584281 4.553314 43 H 10.938442 4.384069 4.508008 2.082398 3.756692 44 H 12.984164 5.151247 2.704646 3.389556 3.376732 21 22 23 24 25 21 C 0.000000 22 C 3.567532 0.000000 23 C 1.516261 2.349376 0.000000 24 C 3.721343 1.544031 2.416307 0.000000 25 C 2.537618 2.435341 1.538271 1.548172 0.000000 26 C 4.217485 2.476368 3.766789 3.101284 3.579764 27 C 6.433402 4.313422 6.025000 5.261616 6.025277 28 C 5.471300 2.468645 4.606776 3.699132 4.753498 29 C 6.407999 3.732471 5.740660 4.878317 5.863655 30 H 6.751581 8.063244 6.722728 8.582942 8.029940 31 H 4.629426 7.423340 5.596150 7.992725 6.972316 32 H 8.590464 10.311431 8.562259 10.214509 9.394351 33 H 7.257734 9.862860 7.876676 10.129163 9.071955 34 H 4.509676 3.101182 3.135373 1.920648 2.310141 35 H 3.845241 4.253039 3.201063 2.937923 1.964586 36 H 5.657393 4.494279 5.578694 5.037444 5.368944 37 H 1.094118 4.368853 2.152239 4.177543 2.738666 38 H 1.091929 3.608795 2.150827 3.875058 2.843143 39 H 4.376891 1.093874 3.047022 2.144706 3.241722 40 H 2.154558 2.923224 1.098822 2.908166 2.158688 41 H 4.450832 2.202961 3.335848 1.096737 2.214535 42 H 2.606297 2.969955 2.183024 2.178501 1.090067 43 H 5.792752 2.580363 4.757034 3.843025 5.005936 44 H 7.353165 4.592469 6.652153 5.778807 6.839140 26 27 28 29 30 26 C 0.000000 27 C 2.517770 0.000000 28 C 2.416839 2.429384 0.000000 29 C 2.845475 1.454648 1.349371 0.000000 30 H 9.901260 11.388891 9.581852 10.649922 0.000000 31 H 8.235816 9.801632 8.830004 9.620328 4.469137 32 H 12.273967 14.247106 12.378291 13.605555 4.204934 33 H 11.223145 13.006123 11.632072 12.627409 3.674617 34 H 5.020324 7.122884 5.320799 6.586014 8.173404 35 H 5.254295 7.715600 6.538566 7.629774 8.825684 36 H 2.028914 2.072363 3.688967 3.305953 11.558601 37 H 5.001805 7.332706 6.422521 7.373851 6.956805 38 H 3.575572 5.727183 5.154174 5.913416 7.655438 39 H 3.337535 4.712555 2.462022 3.811361 7.874666 40 H 4.753151 6.913157 5.240073 6.462441 5.877581 41 H 2.894070 4.956239 3.746473 4.744515 9.674689 42 H 3.272327 5.788524 4.961337 5.894134 8.801976 43 H 3.357788 3.431496 1.084378 2.130940 9.132794 44 H 3.926965 2.187221 2.125292 1.081550 11.101978 31 32 33 34 35 31 H 0.000000 32 H 6.888763 0.000000 33 H 3.685039 4.099274 0.000000 34 H 8.337319 9.149621 9.789698 0.000000 35 H 7.948402 9.297154 9.479070 2.512051 0.000000 36 H 9.359427 14.049577 12.625121 6.945206 6.841343 37 H 4.751340 8.262597 7.030641 4.650438 3.460064 38 H 5.140594 9.647812 8.082080 5.038153 4.262535 39 H 7.814114 10.229856 10.048789 3.189413 4.892432 40 H 5.388114 7.571772 7.227656 2.966725 3.371254 41 H 8.896498 11.239596 11.136179 2.564255 3.224538 42 H 7.218836 10.148684 9.540490 3.232364 2.177917 43 H 8.893798 11.973655 11.472540 5.168745 6.749983 44 H 10.295754 14.218317 13.272368 7.379902 8.604929 36 37 38 39 40 36 H 0.000000 37 H 6.367316 0.000000 38 H 4.753755 1.793044 0.000000 39 H 5.284027 5.179897 4.556258 0.000000 40 H 6.626661 2.535151 3.056901 3.290749 0.000000 41 H 4.610917 4.850219 4.392759 2.813445 3.949921 42 H 4.784585 2.705082 2.540156 3.945374 3.030019 43 H 4.770133 6.744889 5.664947 2.099775 5.179297 44 H 4.219740 8.348003 6.898069 4.471718 7.292990 41 42 43 44 41 H 0.000000 42 H 2.390212 0.000000 43 H 4.064452 5.425499 0.000000 44 H 5.667345 6.934727 2.487141 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.532255 -0.740597 0.580212 2 15 0 -1.396272 -1.070163 -1.329222 3 15 0 -5.999317 0.480314 0.587631 4 8 0 -2.053133 -0.431075 0.091996 5 8 0 -4.406081 0.588918 0.194933 6 8 0 0.150052 -1.061985 -0.964367 7 8 0 -3.409486 -0.690328 2.157060 8 8 0 -1.734025 -2.620121 -1.200534 9 8 0 -6.611809 -0.488849 -0.509078 10 8 0 -6.597899 1.884936 0.144071 11 8 0 2.872745 3.342190 0.898073 12 8 0 1.553147 3.156550 -1.366529 13 8 0 2.332120 0.224934 0.472832 14 8 0 -4.149040 -1.948387 -0.054772 15 8 0 -1.835881 -0.305635 -2.508372 16 8 0 -6.110927 0.120453 2.027487 17 8 0 4.608622 0.165022 -1.509016 18 8 0 7.838978 -2.293979 0.588536 19 7 0 4.665739 0.231974 0.795319 20 7 0 6.213294 -1.032693 -0.409800 21 6 0 1.047829 -0.079462 -1.541995 22 6 0 3.425886 1.024229 0.877509 23 6 0 1.517807 0.903920 -0.487894 24 6 0 3.390999 2.330454 0.054958 25 6 0 2.383864 2.028217 -1.081338 26 6 0 5.121546 -0.191865 -0.456002 27 6 0 6.888624 -1.543119 0.723284 28 6 0 5.251071 -0.239834 1.956886 29 6 0 6.312569 -1.072750 1.973449 30 1 0 -4.308346 -0.532194 2.543377 31 1 0 -2.687707 -2.755276 -0.978643 32 1 0 -6.786713 2.448012 0.913182 33 1 0 -6.047013 -1.287406 -0.604559 34 1 0 2.238667 3.839314 0.345406 35 1 0 1.917742 3.618641 -2.136269 36 1 0 6.558133 -1.340404 -1.312489 37 1 0 0.537361 0.453062 -2.350039 38 1 0 1.898055 -0.639194 -1.937123 39 1 0 3.326810 1.295802 1.932494 40 1 0 0.651828 1.354282 0.016750 41 1 0 4.383573 2.603389 -0.323375 42 1 0 2.913712 1.688821 -1.971461 43 1 0 4.794950 0.124046 2.870900 44 1 0 6.753131 -1.409062 2.902184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3022477 0.0508442 0.0491476 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3686.9906231887 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17402630 A.U. after 12 cycles Convg = 0.3128D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004555773 RMS 0.000520432 Step number 49 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.53D-01 RLast= 1.74D-01 DXMaxT set to 8.09D-01 Eigenvalues --- 0.00005 0.00262 0.00333 0.00442 0.00484 Eigenvalues --- 0.00581 0.00772 0.01177 0.01213 0.01378 Eigenvalues --- 0.01928 0.02401 0.02596 0.02606 0.02671 Eigenvalues --- 0.02726 0.02806 0.02858 0.03009 0.03386 Eigenvalues --- 0.03598 0.04223 0.04279 0.04671 0.05018 Eigenvalues --- 0.05250 0.05307 0.05319 0.05458 0.05725 Eigenvalues --- 0.05751 0.05838 0.06032 0.06613 0.06868 Eigenvalues --- 0.07502 0.07755 0.08421 0.08858 0.11287 Eigenvalues --- 0.11995 0.13515 0.14112 0.14383 0.14721 Eigenvalues --- 0.15166 0.15349 0.15636 0.15710 0.15957 Eigenvalues --- 0.15987 0.16009 0.16034 0.16067 0.16195 Eigenvalues --- 0.16516 0.16607 0.17213 0.17469 0.17573 Eigenvalues --- 0.18458 0.18961 0.19206 0.20649 0.21273 Eigenvalues --- 0.21629 0.21749 0.22219 0.22442 0.22486 Eigenvalues --- 0.23070 0.23633 0.23902 0.24651 0.24898 Eigenvalues --- 0.25140 0.25666 0.26877 0.28262 0.28497 Eigenvalues --- 0.31776 0.32187 0.33675 0.33844 0.34076 Eigenvalues --- 0.34342 0.34364 0.34920 0.36413 0.37754 Eigenvalues --- 0.38543 0.41267 0.41881 0.42780 0.46806 Eigenvalues --- 0.48493 0.48878 0.49386 0.51047 0.51318 Eigenvalues --- 0.51607 0.53543 0.55373 0.56547 0.58583 Eigenvalues --- 0.61081 0.61509 0.62756 0.66317 0.73606 Eigenvalues --- 0.77347 0.77760 0.79074 0.89418 0.91442 Eigenvalues --- 0.93131 0.94491 0.95157 0.96701 0.98106 Eigenvalues --- 0.98468 0.99905 1.00441 1.01044 1.02622 Eigenvalues --- 1.240181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.59462 0.50962 -0.10424 Cosine: 0.992 > 0.840 Length: 0.944 GDIIS step was calculated using 3 of the last 49 vectors. Iteration 1 RMS(Cart)= 0.09971469 RMS(Int)= 0.00092663 Iteration 2 RMS(Cart)= 0.00593900 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00001101 RMS(Int)= 0.00000389 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00101 -0.00200 0.00045 -0.00120 -0.00076 3.00026 R2 3.09340 -0.00048 0.00008 0.00050 0.00058 3.09398 R3 2.99034 0.00166 -0.00074 0.00034 -0.00039 2.98994 R4 2.82979 0.00011 -0.00005 0.00032 0.00027 2.83006 R5 3.19568 0.00200 0.00113 0.00486 0.00599 3.20167 R6 3.00241 -0.00243 -0.00019 -0.00124 -0.00143 3.00098 R7 3.00758 -0.00119 -0.00057 -0.00153 -0.00210 3.00548 R8 2.78256 0.00046 0.00043 -0.00004 0.00040 2.78295 R9 3.10767 0.00456 -0.00017 0.00045 0.00028 3.10795 R10 2.99818 0.00047 -0.00003 0.00043 0.00040 2.99857 R11 3.00461 0.00032 -0.00019 0.00027 0.00008 3.00469 R12 2.81255 -0.00014 0.00033 -0.00019 0.00013 2.81268 R13 2.74174 0.00069 0.00025 -0.00021 0.00004 2.74178 R14 1.87283 -0.00091 0.00109 -0.00041 0.00068 1.87351 R15 1.86788 -0.00132 0.00206 0.00010 0.00216 1.87004 R16 1.85714 0.00160 -0.00114 0.00022 -0.00092 1.85621 R17 1.83628 0.00044 0.00034 0.00014 0.00049 1.83677 R18 2.67451 -0.00015 0.00004 -0.00067 -0.00063 2.67388 R19 1.84636 0.00008 -0.00013 0.00015 0.00001 1.84637 R20 2.70208 -0.00094 -0.00004 -0.00001 -0.00005 2.70203 R21 1.83114 0.00013 0.00024 0.00017 0.00042 1.83156 R22 2.67178 0.00004 0.00011 -0.00106 -0.00096 2.67083 R23 2.70378 -0.00029 0.00043 -0.00023 0.00020 2.70398 R24 2.31389 -0.00064 -0.00011 0.00008 -0.00003 2.31386 R25 2.30293 -0.00012 0.00001 -0.00001 -0.00000 2.30292 R26 2.78480 -0.00088 -0.00012 0.00028 0.00016 2.78497 R27 2.64103 0.00086 0.00026 -0.00004 0.00022 2.64124 R28 2.61470 -0.00009 -0.00027 -0.00007 -0.00035 2.61435 R29 2.60552 -0.00001 0.00013 -0.00027 -0.00014 2.60538 R30 2.67280 0.00003 -0.00001 0.00016 0.00015 2.67295 R31 1.91642 0.00010 0.00009 0.00007 0.00016 1.91658 R32 2.86532 -0.00023 -0.00074 0.00139 0.00065 2.86597 R33 2.06758 -0.00013 -0.00022 0.00020 -0.00002 2.06757 R34 2.06345 -0.00004 0.00039 -0.00076 -0.00038 2.06307 R35 2.91780 0.00032 0.00044 0.00012 0.00055 2.91835 R36 2.06712 0.00010 0.00027 -0.00009 0.00017 2.06730 R37 2.90691 -0.00002 -0.00109 0.00089 -0.00020 2.90671 R38 2.07647 0.00003 -0.00006 0.00004 -0.00002 2.07645 R39 2.92562 0.00045 0.00101 0.00126 0.00227 2.92789 R40 2.07253 0.00015 -0.00039 0.00014 -0.00024 2.07229 R41 2.05993 0.00016 0.00018 -0.00001 0.00017 2.06010 R42 2.74889 0.00019 0.00012 0.00007 0.00019 2.74908 R43 2.54994 0.00001 -0.00003 0.00012 0.00009 2.55003 R44 2.04918 0.00007 0.00015 0.00005 0.00020 2.04938 R45 2.04383 0.00004 0.00009 0.00004 0.00013 2.04396 A1 1.84059 0.00010 0.00138 0.00052 0.00190 1.84249 A2 1.80071 -0.00061 -0.00083 0.00139 0.00056 1.80127 A3 1.99377 0.00054 0.00037 -0.00119 -0.00082 1.99295 A4 1.82363 0.00115 0.00083 0.00074 0.00157 1.82520 A5 1.91283 -0.00102 -0.00224 0.00012 -0.00212 1.91071 A6 2.07159 -0.00007 0.00074 -0.00123 -0.00049 2.07110 A7 1.75494 0.00018 -0.00006 0.00553 0.00547 1.76041 A8 1.79021 0.00035 -0.00052 0.00106 0.00055 1.79076 A9 1.93994 -0.00032 -0.00071 -0.00425 -0.00496 1.93499 A10 1.76500 -0.00005 0.00021 -0.00474 -0.00453 1.76047 A11 2.06212 0.00001 0.00021 0.00069 0.00090 2.06303 A12 2.10255 -0.00007 0.00070 0.00247 0.00317 2.10571 A13 1.82274 -0.00099 -0.00160 -0.00123 -0.00282 1.81992 A14 1.81293 0.00024 0.00052 -0.00030 0.00022 1.81315 A15 1.89614 0.00065 0.00117 0.00116 0.00233 1.89847 A16 1.77365 0.00059 0.00166 0.00087 0.00253 1.77618 A17 2.08528 -0.00022 -0.00210 0.00049 -0.00161 2.08367 A18 2.04346 -0.00031 0.00039 -0.00117 -0.00078 2.04268 A19 2.14896 0.00103 0.00133 -0.00113 0.00020 2.14916 A20 1.99032 0.00081 0.00089 0.00172 0.00261 1.99293 A21 2.11099 0.00092 0.00367 0.00107 0.00474 2.11573 A22 1.89984 0.00006 0.00068 0.00023 0.00091 1.90075 A23 1.93485 -0.00010 -0.00120 -0.00101 -0.00221 1.93264 A24 1.91948 -0.00021 0.00056 0.00002 0.00058 1.92006 A25 1.94363 -0.00052 0.00040 -0.00116 -0.00076 1.94287 A26 1.83837 0.00005 0.00030 -0.00173 -0.00143 1.83695 A27 1.89246 0.00005 -0.00066 0.00033 -0.00032 1.89214 A28 1.94357 0.00017 -0.00091 0.00210 0.00122 1.94480 A29 2.07988 0.00002 -0.00017 -0.00079 -0.00096 2.07892 A30 2.08566 0.00020 -0.00011 0.00119 0.00107 2.08674 A31 2.10629 -0.00019 0.00006 -0.00007 -0.00001 2.10628 A32 2.24592 0.00010 0.00006 -0.00003 0.00003 2.24595 A33 2.00916 -0.00003 -0.00006 0.00015 0.00008 2.00924 A34 2.02776 -0.00007 0.00006 -0.00006 -0.00000 2.02776 A35 1.93288 -0.00025 -0.00086 0.00572 0.00486 1.93774 A36 1.91233 0.00039 0.00105 0.00086 0.00189 1.91422 A37 1.85328 0.00009 0.00058 -0.00651 -0.00593 1.84736 A38 1.92024 -0.00012 0.00039 0.00076 0.00113 1.92138 A39 1.92056 -0.00013 -0.00050 -0.00225 -0.00273 1.91782 A40 1.92360 0.00003 -0.00067 0.00124 0.00057 1.92417 A41 1.90814 0.00028 -0.00035 0.00032 -0.00004 1.90810 A42 1.88421 -0.00012 -0.00010 0.00045 0.00036 1.88456 A43 1.92446 -0.00007 0.00080 -0.00052 0.00028 1.92474 A44 2.03098 -0.00001 0.00049 -0.00054 -0.00006 2.03091 A45 1.83741 -0.00002 -0.00025 0.00019 -0.00006 1.83735 A46 1.87729 -0.00007 -0.00053 0.00005 -0.00048 1.87681 A47 1.91287 0.00000 -0.00011 -0.00239 -0.00250 1.91037 A48 1.86028 0.00009 -0.00103 0.00207 0.00105 1.86134 A49 1.91204 0.00005 0.00060 0.00014 0.00073 1.91278 A50 1.96095 -0.00026 -0.00082 -0.00126 -0.00208 1.95887 A51 1.91858 0.00010 0.00115 0.00178 0.00293 1.92152 A52 1.89792 0.00003 0.00017 -0.00032 -0.00015 1.89777 A53 1.87096 -0.00000 -0.00013 0.00107 0.00095 1.87191 A54 1.91620 0.00009 -0.00043 0.00052 0.00009 1.91629 A55 1.93800 0.00004 0.00036 -0.00032 0.00004 1.93803 A56 1.81373 -0.00011 -0.00083 0.00097 0.00014 1.81387 A57 1.95396 -0.00006 0.00095 -0.00135 -0.00040 1.95356 A58 1.96507 0.00004 -0.00001 -0.00071 -0.00072 1.96435 A59 1.90350 -0.00001 -0.00036 -0.00046 -0.00083 1.90267 A60 1.95010 -0.00002 0.00022 -0.00066 -0.00044 1.94966 A61 1.94466 -0.00002 0.00005 -0.00086 -0.00080 1.94386 A62 1.79855 -0.00009 -0.00082 0.00164 0.00083 1.79938 A63 1.94027 0.00000 0.00031 0.00004 0.00034 1.94061 A64 1.92188 0.00013 0.00054 0.00048 0.00101 1.92289 A65 2.14716 0.00017 0.00016 -0.00015 0.00002 2.14718 A66 2.13916 -0.00011 -0.00006 -0.00007 -0.00014 2.13903 A67 1.99675 -0.00006 -0.00010 0.00023 0.00013 1.99688 A68 2.10148 0.00000 0.00003 -0.00008 -0.00005 2.10143 A69 2.21816 0.00004 0.00001 0.00018 0.00019 2.21835 A70 1.96354 -0.00004 -0.00005 -0.00010 -0.00014 1.96339 A71 2.15744 0.00013 0.00005 -0.00002 0.00003 2.15748 A72 1.99901 -0.00012 -0.00012 0.00005 -0.00007 1.99894 A73 2.12666 -0.00001 0.00006 -0.00002 0.00004 2.12671 A74 2.09506 0.00006 0.00001 0.00006 0.00006 2.09512 A75 2.06705 -0.00009 -0.00011 -0.00009 -0.00020 2.06685 A76 2.12107 0.00003 0.00011 0.00003 0.00014 2.12121 D1 -1.78404 0.00043 -0.00442 0.00580 0.00138 -1.78266 D2 2.59069 -0.00063 -0.00550 0.00429 -0.00120 2.58949 D3 0.31742 -0.00044 -0.00605 0.00561 -0.00044 0.31698 D4 3.12195 0.00031 0.01493 -0.00252 0.01241 3.13436 D5 -1.26929 0.00012 0.01484 -0.00052 0.01431 -1.25498 D6 0.96817 0.00017 0.01492 -0.00148 0.01344 0.98161 D7 2.77386 -0.00045 -0.00458 -0.00846 -0.01304 2.76082 D8 0.85274 -0.00074 -0.00607 -0.00978 -0.01585 0.83690 D9 -1.28413 -0.00029 -0.00428 -0.00973 -0.01401 -1.29814 D10 -2.67916 -0.00044 0.00479 0.00693 0.01171 -2.66745 D11 -0.86325 -0.00036 0.00486 0.00372 0.00858 -0.85467 D12 1.40634 -0.00040 0.00493 0.00489 0.00983 1.41617 D13 -1.84076 0.00028 -0.00091 0.07389 0.07296 -1.76779 D14 2.60625 -0.00012 -0.00040 0.07253 0.07213 2.67839 D15 0.27213 0.00002 -0.00173 0.07300 0.07127 0.34340 D16 0.86837 -0.00023 -0.00524 -0.01515 -0.02039 0.84798 D17 2.67644 0.00004 -0.00538 -0.01035 -0.01572 2.66071 D18 -1.29693 -0.00005 -0.00431 -0.01203 -0.01633 -1.31326 D19 -1.30901 0.00013 -0.00240 -0.00136 -0.00375 -1.31277 D20 3.12181 -0.00026 -0.00385 -0.00179 -0.00564 3.11617 D21 0.93447 -0.00039 -0.00526 -0.00085 -0.00611 0.92837 D22 0.83408 -0.00012 -0.01263 -0.00727 -0.01990 0.81417 D23 2.71557 0.00003 -0.01200 -0.00767 -0.01966 2.69591 D24 -1.28901 -0.00001 -0.01152 -0.00810 -0.01962 -1.30863 D25 -1.85285 -0.00037 -0.00956 -0.01800 -0.02756 -1.88041 D26 2.54123 0.00044 -0.00855 -0.01688 -0.02543 2.51580 D27 0.23701 0.00045 -0.00747 -0.01744 -0.02491 0.21210 D28 1.93073 -0.00023 0.00588 -0.11556 -0.10967 1.82106 D29 -0.19067 -0.00017 0.00526 -0.12080 -0.11554 -0.30621 D30 -2.26785 -0.00047 0.00517 -0.11903 -0.11386 -2.38171 D31 -2.38234 0.00009 -0.00157 0.00956 0.00798 -2.37436 D32 -0.42285 -0.00000 -0.00282 0.01149 0.00868 -0.41417 D33 1.76156 0.00014 -0.00289 0.01073 0.00784 1.76939 D34 -2.58975 -0.00012 -0.00936 0.00175 -0.00760 -2.59735 D35 1.71668 0.00001 -0.00828 0.00041 -0.00788 1.70880 D36 -0.44138 -0.00013 -0.00919 0.00090 -0.00828 -0.44966 D37 -2.28550 -0.00004 -0.00662 0.00968 0.00306 -2.28244 D38 -0.06065 0.00005 -0.00631 0.00952 0.00320 -0.05745 D39 1.98559 -0.00014 -0.00657 0.00956 0.00299 1.98858 D40 2.46348 -0.00017 0.00722 -0.01688 -0.00966 2.45382 D41 0.33726 0.00008 0.00888 -0.01525 -0.00636 0.33090 D42 -1.71330 -0.00002 0.00894 -0.01609 -0.00715 -1.72045 D43 1.14981 0.00004 0.00220 -0.00240 -0.00020 1.14961 D44 -0.98965 -0.00003 0.00226 -0.00287 -0.00060 -0.99025 D45 -3.06618 0.00008 0.00283 -0.00275 0.00008 -3.06610 D46 -1.83162 -0.00017 0.00378 -0.00471 -0.00093 -1.83256 D47 2.31210 -0.00024 0.00384 -0.00517 -0.00134 2.31076 D48 0.23557 -0.00013 0.00440 -0.00505 -0.00065 0.23491 D49 0.12097 -0.00018 0.00255 -0.00163 0.00092 0.12189 D50 -3.03675 -0.00017 0.00270 -0.00091 0.00179 -3.03495 D51 3.10046 0.00008 0.00094 0.00082 0.00176 3.10222 D52 -0.05725 0.00008 0.00109 0.00154 0.00263 -0.05462 D53 3.03126 0.00020 -0.00114 0.00152 0.00037 3.03163 D54 -0.12309 0.00025 -0.00144 0.00259 0.00115 -0.12193 D55 0.05230 -0.00004 0.00048 -0.00076 -0.00028 0.05201 D56 -3.10205 0.00002 0.00018 0.00031 0.00049 -3.10155 D57 -3.11925 -0.00005 -0.00321 -0.00156 -0.00477 -3.12402 D58 0.03838 -0.00007 -0.00337 -0.00227 -0.00564 0.03274 D59 -0.00706 0.00001 -0.00047 0.00121 0.00075 -0.00632 D60 -3.13262 -0.00001 -0.00063 0.00050 -0.00012 -3.13275 D61 3.12848 0.00010 0.00313 0.00180 0.00493 3.13341 D62 -0.00915 0.00000 0.00360 0.00190 0.00550 -0.00365 D63 0.01656 0.00004 0.00037 -0.00101 -0.00064 0.01592 D64 -3.12108 -0.00006 0.00084 -0.00090 -0.00007 -3.12114 D65 1.15562 -0.00009 0.00117 -0.01359 -0.01243 1.14319 D66 -3.06286 -0.00014 -0.00069 -0.01336 -0.01405 -3.07691 D67 -0.94681 -0.00021 -0.00022 -0.01337 -0.01359 -0.96041 D68 -3.01082 0.00015 0.00218 -0.00825 -0.00607 -3.01690 D69 -0.94613 0.00010 0.00032 -0.00802 -0.00770 -0.95382 D70 1.16993 0.00003 0.00079 -0.00803 -0.00724 1.16269 D71 -0.88805 0.00003 0.00128 -0.00767 -0.00640 -0.89445 D72 1.17665 -0.00003 -0.00059 -0.00745 -0.00802 1.16863 D73 -2.99048 -0.00010 -0.00011 -0.00746 -0.00757 -2.99805 D74 1.79292 -0.00006 0.00047 0.00160 0.00207 1.79500 D75 -0.23553 -0.00011 0.00140 0.00011 0.00150 -0.23403 D76 -2.36092 -0.00006 0.00142 0.00108 0.00251 -2.35842 D77 -2.33834 0.00021 0.00027 0.00200 0.00227 -2.33607 D78 1.91639 0.00016 0.00120 0.00050 0.00170 1.91809 D79 -0.20900 0.00021 0.00122 0.00148 0.00270 -0.20630 D80 -0.28358 0.00013 -0.00013 0.00194 0.00181 -0.28177 D81 -2.31204 0.00008 0.00080 0.00044 0.00124 -2.31080 D82 1.84576 0.00013 0.00082 0.00142 0.00224 1.84800 D83 -2.53810 -0.00005 -0.00719 0.01474 0.00755 -2.53055 D84 -0.46410 -0.00012 -0.00752 0.01462 0.00710 -0.45700 D85 1.59410 -0.00002 -0.00721 0.01612 0.00890 1.60300 D86 1.64962 0.00005 -0.00592 0.01706 0.01114 1.66076 D87 -2.55957 -0.00003 -0.00626 0.01695 0.01069 -2.54888 D88 -0.50137 0.00008 -0.00595 0.01844 0.01250 -0.48887 D89 -0.47822 0.00007 -0.00696 0.01586 0.00890 -0.46932 D90 1.59578 -0.00000 -0.00729 0.01574 0.00845 1.60423 D91 -2.62921 0.00010 -0.00698 0.01724 0.01026 -2.61895 D92 0.45950 0.00006 0.00366 -0.01065 -0.00700 0.45250 D93 -1.58176 0.00013 0.00444 -0.01073 -0.00629 -1.58805 D94 2.63036 0.00012 0.00428 -0.01188 -0.00760 2.62275 D95 2.45595 0.00003 0.00290 -0.00870 -0.00580 2.45015 D96 0.41469 0.00011 0.00369 -0.00878 -0.00509 0.40960 D97 -1.65638 0.00010 0.00353 -0.00993 -0.00641 -1.66278 D98 -1.70926 -0.00009 0.00352 -0.01011 -0.00659 -1.71584 D99 2.53267 -0.00001 0.00431 -0.01019 -0.00588 2.52679 D100 0.46160 -0.00002 0.00415 -0.01134 -0.00719 0.45441 D101 -3.13919 -0.00006 -0.00112 -0.00069 -0.00181 -3.14100 D102 -0.00095 -0.00015 -0.00065 -0.00119 -0.00184 -0.00279 D103 -0.00187 0.00004 -0.00163 -0.00080 -0.00243 -0.00430 D104 3.13636 -0.00005 -0.00116 -0.00130 -0.00246 3.13390 D105 -0.02002 -0.00003 -0.00015 0.00037 0.00022 -0.01980 D106 3.12504 0.00006 -0.00063 0.00088 0.00025 3.12529 D107 3.13523 -0.00010 0.00017 -0.00078 -0.00061 3.13462 D108 -0.00290 -0.00001 -0.00031 -0.00027 -0.00058 -0.00348 Item Value Threshold Converged? Maximum Force 0.004556 0.002500 NO RMS Force 0.000520 0.001667 YES Maximum Displacement 0.340587 0.010000 NO RMS Displacement 0.102358 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.886538 0.000000 3 P 2.755357 5.231290 0.000000 4 O 1.587667 1.694252 4.083024 0.000000 5 O 1.637263 3.763354 1.644656 2.568364 0.000000 6 O 4.009625 1.588048 6.538379 2.531130 4.993162 7 O 1.582210 4.046471 3.241729 2.484301 2.547138 8 O 3.151293 1.590430 5.571057 2.564339 4.399009 9 O 3.278637 5.327530 1.586777 4.605498 2.551399 10 O 4.061582 6.169702 1.590016 5.102946 2.547194 11 O 7.408898 6.471287 9.080308 6.105901 7.596056 12 O 6.594535 5.121702 8.125446 5.205867 6.559966 13 O 5.772744 4.278210 8.151519 4.298504 6.581781 14 O 1.497604 3.158607 3.128661 2.590733 2.560946 15 O 3.553219 1.472675 5.260275 2.610888 3.837616 16 O 3.082800 5.915434 1.488405 4.529168 2.548710 17 O 8.349131 6.119756 10.717157 6.777925 9.086122 18 O 11.323317 9.485357 13.946801 9.948601 12.436914 19 N 8.075239 6.504874 10.464627 6.633962 8.914217 20 N 9.660878 7.639739 12.202306 8.179954 10.626393 21 C 5.063144 2.648712 7.365133 3.491255 5.740944 22 C 6.991158 5.641366 9.224007 5.560754 7.673590 23 C 5.293874 3.569687 7.474260 3.741156 5.844729 24 C 7.425100 5.984578 9.389005 5.964388 7.812101 25 C 6.625811 4.861701 8.559895 5.104464 6.936840 26 C 8.592916 6.605892 11.043515 7.074645 9.445819 27 C 10.288960 8.515468 12.866783 8.895031 11.345926 28 C 8.694172 7.403973 11.111406 7.372123 9.637524 29 C 9.748997 8.336912 12.255969 8.438601 10.790859 30 H 2.121971 4.878325 2.765514 3.331062 2.600218 31 H 2.670629 2.150126 4.882636 2.627526 3.924569 32 H 4.578105 6.834222 2.143968 5.613170 3.117139 33 H 2.831182 4.718370 2.132943 4.143677 2.606551 34 H 7.194000 6.273822 8.670308 5.920966 7.194861 35 H 7.414677 5.785606 8.854282 6.029736 7.307646 36 H 10.171064 7.946684 12.722187 8.667070 11.130488 37 H 5.172000 2.687065 7.200101 3.678220 5.588765 38 H 5.974182 3.410453 8.369294 4.425921 6.762761 39 H 7.050491 6.133967 9.181157 5.758591 7.712895 40 H 4.559019 3.369681 6.560441 3.102921 4.951813 41 H 8.482618 6.881399 10.452548 6.994727 8.866092 42 H 7.266831 5.147893 9.272207 5.704714 7.633623 43 H 8.440772 7.506136 10.751320 7.226601 9.346264 44 H 10.350374 9.134091 12.842017 9.128098 11.436912 6 7 8 9 10 6 O 0.000000 7 O 4.753351 0.000000 8 O 2.450251 4.221875 0.000000 9 O 6.816321 4.164721 5.373574 0.000000 10 O 7.459843 4.562323 6.765874 2.464777 0.000000 11 O 5.515879 7.335423 7.774479 10.122353 9.352335 12 O 4.475424 7.080015 6.626628 8.892065 8.257716 13 O 2.908235 5.841812 5.195809 8.877664 8.906817 14 O 4.478898 2.649431 2.750192 2.906117 4.559898 15 O 2.627004 4.939551 2.661991 5.206080 5.884851 16 O 7.045233 2.816763 6.094175 2.655368 2.625839 17 O 4.629299 8.694592 6.947898 11.239378 11.359621 18 O 7.908599 11.234281 9.748008 14.502276 14.872467 19 N 4.999231 7.991334 7.258089 11.222892 11.198572 20 N 6.054954 9.752860 8.146369 12.754196 13.010417 21 C 1.450889 5.779710 3.796837 7.744960 8.055659 22 C 4.293123 6.914088 6.608595 10.070163 9.865145 23 C 2.446228 5.672262 4.816505 8.145298 8.068108 24 C 4.801858 7.518331 7.204686 10.258175 9.797284 25 C 3.817044 7.026180 6.196031 9.270955 8.936126 26 C 5.045694 8.730369 7.309130 11.647536 11.773158 27 C 6.933917 10.189466 8.894590 13.479112 13.750612 28 C 5.919881 8.388686 7.988894 11.927362 11.929932 29 C 6.805166 9.451678 8.760073 12.999687 13.141886 30 H 5.702092 0.991418 5.005539 3.812964 4.092207 31 H 3.296429 3.811128 0.989581 4.556319 6.165172 32 H 8.022817 4.779188 7.470672 3.263793 0.971978 33 H 6.215982 3.859414 4.553190 0.982265 3.304147 34 H 5.498210 7.256656 7.689482 9.698237 8.808586 35 H 5.151874 7.986347 7.287515 9.554940 8.891402 36 H 6.385748 10.388404 8.410356 13.178413 13.520111 37 H 2.090736 6.103221 4.012646 7.494424 7.728974 38 H 2.040089 6.657148 4.256095 8.670488 9.108071 39 H 4.904504 6.735274 7.065068 10.157704 9.822511 40 H 2.669727 4.873944 4.730442 7.358078 7.096762 41 H 5.629852 8.603754 8.070936 11.292081 10.825830 42 H 4.022538 7.799835 6.395099 9.845526 9.665493 43 H 6.130875 7.959847 8.114367 11.675342 11.558725 44 H 7.639807 9.916450 9.470005 13.624263 13.770873 11 12 13 14 15 11 O 0.000000 12 O 2.626100 0.000000 13 O 3.194045 3.545389 0.000000 14 O 8.681616 7.684246 6.716646 0.000000 15 O 6.802536 4.944001 5.107791 3.757792 0.000000 16 O 9.328786 8.774726 8.369793 3.542234 6.256620 17 O 4.346058 4.281491 3.017674 9.065983 6.565464 18 O 7.516933 8.548482 6.057221 11.906169 10.368942 19 N 3.591348 4.787978 2.355440 8.978867 7.291919 20 N 5.657222 6.341508 4.172485 10.317541 8.367883 21 C 4.586066 3.284038 2.406899 5.706783 3.067450 22 C 2.383945 3.616844 1.413340 8.034743 6.354260 23 C 3.120317 2.417357 1.430885 6.259123 4.056074 24 C 1.414954 2.466545 2.393698 8.539525 6.356387 25 C 2.426423 1.429855 2.382098 7.632263 5.009395 26 C 4.401394 4.979680 2.968248 9.349149 7.264202 27 C 6.325551 7.412797 4.894033 10.955864 9.393084 28 C 4.428078 6.021542 3.308013 9.593809 8.345869 29 C 5.698692 7.190745 4.448034 10.535500 9.314074 30 H 8.059320 7.817140 6.776411 2.969271 5.629426 31 H 8.372164 7.241558 5.936984 1.893696 3.018022 32 H 9.431584 8.548872 9.211300 5.227935 6.636621 33 H 9.971325 8.745755 8.438956 2.088825 4.738120 34 H 0.977058 1.961721 3.614378 8.478161 6.409762 35 H 3.184146 0.969218 4.300519 8.442408 5.437985 36 H 6.354996 6.731873 4.845487 10.735818 8.577783 37 H 4.943547 3.060773 3.352518 5.769093 2.534660 38 H 4.977850 3.852228 2.594449 6.484605 3.854268 39 H 2.338047 4.179318 2.065448 8.193482 6.932039 40 H 3.120565 2.440549 2.075897 5.690239 3.824345 41 H 2.078184 3.069724 3.239281 9.556312 7.186712 42 H 3.311701 2.090261 2.913375 8.127065 5.194195 43 H 4.236726 6.136340 3.439905 9.434109 8.498827 44 H 6.453385 8.131248 5.303585 11.134463 10.186629 16 17 18 19 20 16 O 0.000000 17 O 11.142332 0.000000 18 O 14.000562 4.569575 0.000000 19 N 10.591691 2.306115 4.061224 0.000000 20 N 12.416447 2.284082 2.287036 2.333931 0.000000 21 C 7.967470 3.552630 7.439623 4.309236 5.355724 22 C 9.385115 2.797747 5.529261 1.473741 3.695295 23 C 7.920617 3.333418 7.163356 3.464482 5.075603 24 C 9.718593 2.934412 6.437819 2.564786 4.414986 25 C 9.090900 2.934092 7.158984 3.459809 4.949599 26 C 11.311781 1.224444 3.590870 1.397684 1.378708 27 C 12.930294 3.619282 1.218653 2.845710 1.414462 28 C 11.065659 3.548045 3.576418 1.383455 2.675071 29 C 12.188587 4.069697 2.395889 2.408708 2.385687 30 H 1.973835 9.650133 12.179586 8.909118 10.717722 31 H 5.382798 7.873378 10.628959 8.067950 9.063476 32 H 2.663566 11.760548 15.191053 11.445949 13.363399 33 H 2.992173 10.750148 13.882791 10.767399 12.189080 34 H 9.038241 4.746839 8.307241 4.369396 6.331675 35 H 9.587130 4.429136 8.803972 5.256334 6.567737 36 H 13.020014 2.470828 2.482751 3.240046 1.014210 37 H 7.986730 4.155389 8.324801 5.189789 6.166220 38 H 8.945926 2.833320 6.644704 3.969470 4.569757 39 H 9.188700 3.841880 5.921443 2.053781 4.386604 40 H 6.984232 4.401230 8.080941 4.242566 6.065161 41 H 10.809366 2.717533 6.060169 2.636699 4.070529 42 H 9.884066 2.332120 6.838669 3.591675 4.560150 43 H 10.591876 4.384078 4.508364 2.082278 3.756844 44 H 12.662863 5.151242 2.704769 3.389555 3.376776 21 22 23 24 25 21 C 0.000000 22 C 3.563337 0.000000 23 C 1.516606 2.350030 0.000000 24 C 3.718783 1.544324 2.417965 0.000000 25 C 2.536047 2.436654 1.538167 1.549374 0.000000 26 C 4.202435 2.475845 3.763448 3.100843 3.581288 27 C 6.419543 4.313714 6.023050 5.261298 6.027059 28 C 5.463844 2.469335 4.607286 3.699378 4.755656 29 C 6.398024 3.733040 5.740325 4.878284 5.865686 30 H 6.706096 7.797690 6.571532 8.349292 7.871715 31 H 4.635204 7.340483 5.537914 7.926717 6.933371 32 H 8.579075 10.079042 8.435251 10.003240 9.262352 33 H 7.255903 9.697220 7.773426 9.987502 8.985265 34 H 4.511095 3.098712 3.135385 1.919371 2.307170 35 H 3.852252 4.251222 3.202101 2.934912 1.964506 36 H 5.637611 4.493833 5.573586 5.037221 5.370007 37 H 1.094108 4.368301 2.153356 4.179839 2.740963 38 H 1.091731 3.598183 2.149002 3.862784 2.835066 39 H 4.376033 1.093966 3.049057 2.144670 3.242418 40 H 2.156985 2.927662 1.098811 2.914171 2.158476 41 H 4.443234 2.202836 3.335303 1.096608 2.214992 42 H 2.600923 2.975226 2.183244 2.180365 1.090159 43 H 5.788869 2.581401 4.758999 3.843810 5.008252 44 H 7.344572 4.593355 6.652600 5.779021 6.841381 26 27 28 29 30 26 C 0.000000 27 C 2.517794 0.000000 28 C 2.416770 2.429561 0.000000 29 C 2.845394 1.454750 1.349420 0.000000 30 H 9.685685 11.131507 9.274534 10.349562 0.000000 31 H 8.208079 9.765156 8.747219 9.551535 4.461787 32 H 12.114525 14.048468 12.115556 13.354968 4.198184 33 H 11.139749 12.898874 11.454376 12.467800 3.669844 34 H 5.018462 7.121388 5.319334 6.584597 7.938206 35 H 5.258671 7.718945 6.538493 7.630843 8.712391 36 H 2.028969 2.072501 3.689123 3.306098 11.366640 37 H 4.991478 7.322221 6.418476 7.367109 6.961487 38 H 3.552432 5.707568 5.140805 5.897905 7.611143 39 H 3.337336 4.713431 2.463113 3.812502 7.558456 40 H 4.752115 6.914021 5.244512 6.465725 5.713340 41 H 2.892230 4.954503 3.746005 4.743465 9.442350 42 H 3.279553 5.795648 4.968500 5.901402 8.676536 43 H 3.357811 3.431778 1.084485 2.131100 8.789302 44 H 3.926954 2.187241 2.125476 1.081619 10.777801 31 32 33 34 35 31 H 0.000000 32 H 6.887334 0.000000 33 H 3.681749 4.095727 0.000000 34 H 8.247905 8.900913 9.609339 0.000000 35 H 7.930347 9.203960 9.425800 2.500584 0.000000 36 H 9.362458 13.926623 12.587004 6.944012 6.848046 37 H 4.776878 8.305831 7.070470 4.657035 3.473895 38 H 5.188369 9.649488 8.118514 5.030074 4.263794 39 H 7.703399 9.938050 9.832189 3.186490 4.887468 40 H 5.291758 7.410526 7.073544 2.971705 3.368722 41 H 8.843691 11.037281 11.012594 2.565891 3.223521 42 H 7.214496 10.063185 9.504645 3.228302 2.178472 43 H 8.785884 11.666644 11.252139 5.167666 6.748132 44 H 10.215402 13.939868 13.089541 7.378813 8.605367 36 37 38 39 40 36 H 0.000000 37 H 6.351292 0.000000 38 H 4.727025 1.793233 0.000000 39 H 5.284186 5.181919 4.549166 0.000000 40 H 6.623165 2.536038 3.057467 3.297720 0.000000 41 H 4.609605 4.848288 4.373343 2.813879 3.954317 42 H 4.790721 2.701232 2.529175 3.949571 3.028329 43 H 4.770379 6.743970 5.655444 2.101298 5.185860 44 H 4.219866 8.342257 6.884397 4.473272 7.297395 41 42 43 44 41 H 0.000000 42 H 2.390281 0.000000 43 H 4.065047 5.432340 0.000000 44 H 5.666649 6.942082 2.487453 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.443194 -0.743605 0.574413 2 15 0 -1.385325 -1.121139 -1.414240 3 15 0 -5.894548 0.510357 0.676579 4 8 0 -1.981369 -0.456261 0.025607 5 8 0 -4.320754 0.588454 0.205445 6 8 0 0.173154 -1.145213 -1.110171 7 8 0 -3.259378 -0.677035 2.144499 8 8 0 -1.744857 -2.662659 -1.259579 9 8 0 -6.569448 -0.468337 -0.374387 10 8 0 -6.493603 1.917243 0.240739 11 8 0 2.731031 3.344202 0.820460 12 8 0 1.492693 3.114895 -1.483958 13 8 0 2.247195 0.213893 0.409373 14 8 0 -4.095858 -1.952451 -0.021858 15 8 0 -1.855164 -0.353995 -2.580223 16 8 0 -5.944687 0.173205 2.125428 17 8 0 4.597070 0.166335 -1.483292 18 8 0 7.781544 -2.222926 0.759825 19 7 0 4.566018 0.257035 0.820829 20 7 0 6.173515 -0.999864 -0.312040 21 6 0 1.061548 -0.136181 -1.655779 22 6 0 3.313095 1.032556 0.846612 23 6 0 1.462498 0.868139 -0.592448 24 6 0 3.292246 2.329890 0.009100 25 6 0 2.331407 2.002665 -1.161485 26 6 0 5.074299 -0.173214 -0.408015 27 6 0 6.815219 -1.486023 0.850959 28 6 0 5.114267 -0.193737 2.008338 29 6 0 6.186134 -1.010912 2.073588 30 1 0 -4.138826 -0.492476 2.563331 31 1 0 -2.688660 -2.776383 -0.984673 32 1 0 -6.659378 2.484965 1.012069 33 1 0 -6.011237 -1.267323 -0.496317 34 1 0 2.106673 3.821564 0.239990 35 1 0 1.881095 3.582443 -2.238892 36 1 0 6.556119 -1.312069 -1.197910 37 1 0 0.570720 0.374935 -2.489399 38 1 0 1.943041 -0.674704 -2.009108 39 1 0 3.169972 1.314100 1.893995 40 1 0 0.567099 1.306961 -0.130839 41 1 0 4.294590 2.610994 -0.335627 42 1 0 2.897957 1.667178 -2.030345 43 1 0 4.618776 0.172649 2.900727 44 1 0 6.596515 -1.331123 3.021719 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2937392 0.0521645 0.0506482 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3700.0848449380 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17414480 A.U. after 11 cycles Convg = 0.8012D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004086360 RMS 0.000481424 Step number 50 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.73D-01 RLast= 2.51D-01 DXMaxT set to 8.09D-01 Eigenvalues --- 0.00125 0.00195 0.00283 0.00335 0.00448 Eigenvalues --- 0.00570 0.00737 0.00860 0.01186 0.01363 Eigenvalues --- 0.01584 0.02286 0.02553 0.02602 0.02634 Eigenvalues --- 0.02711 0.02792 0.02842 0.02950 0.03330 Eigenvalues --- 0.03502 0.04051 0.04230 0.04637 0.04759 Eigenvalues --- 0.05061 0.05299 0.05340 0.05355 0.05532 Eigenvalues --- 0.05739 0.05758 0.06042 0.06614 0.06837 Eigenvalues --- 0.06948 0.07765 0.08347 0.08852 0.11302 Eigenvalues --- 0.11888 0.13507 0.14101 0.14199 0.14530 Eigenvalues --- 0.14780 0.15298 0.15536 0.15635 0.15928 Eigenvalues --- 0.15969 0.16005 0.16026 0.16068 0.16168 Eigenvalues --- 0.16456 0.16599 0.17133 0.17378 0.17466 Eigenvalues --- 0.18455 0.19072 0.19194 0.20177 0.20685 Eigenvalues --- 0.21303 0.21672 0.22264 0.22383 0.22488 Eigenvalues --- 0.23065 0.23406 0.23730 0.24657 0.24938 Eigenvalues --- 0.25056 0.25365 0.26823 0.28097 0.28342 Eigenvalues --- 0.29867 0.32103 0.33675 0.33799 0.34066 Eigenvalues --- 0.34323 0.34356 0.34901 0.35846 0.37473 Eigenvalues --- 0.38549 0.40366 0.41395 0.42541 0.46656 Eigenvalues --- 0.48493 0.48876 0.49317 0.51021 0.51316 Eigenvalues --- 0.51612 0.52243 0.53980 0.55385 0.58533 Eigenvalues --- 0.60264 0.61169 0.61888 0.63543 0.66410 Eigenvalues --- 0.77239 0.77703 0.78400 0.80603 0.89922 Eigenvalues --- 0.91700 0.93903 0.94492 0.95342 0.96849 Eigenvalues --- 0.98467 0.98604 0.99974 1.00449 1.01414 Eigenvalues --- 1.033131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.832 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.24544 -0.24544 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 50 vectors. Iteration 1 RMS(Cart)= 0.21827156 RMS(Int)= 0.00643300 Iteration 2 RMS(Cart)= 0.01819158 RMS(Int)= 0.00033477 Iteration 3 RMS(Cart)= 0.00010582 RMS(Int)= 0.00033273 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00033273 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.00026 -0.00206 -0.00019 -0.02437 -0.02456 2.97570 R2 3.09398 -0.00062 0.00014 -0.00933 -0.00919 3.08479 R3 2.98994 0.00169 -0.00010 0.02359 0.02349 3.01344 R4 2.83006 0.00017 0.00007 0.00335 0.00342 2.83348 R5 3.20167 0.00151 0.00147 0.02820 0.02967 3.23134 R6 3.00098 -0.00210 -0.00035 -0.02443 -0.02478 2.97620 R7 3.00548 -0.00075 -0.00052 -0.00652 -0.00703 2.99844 R8 2.78295 0.00014 0.00010 -0.00238 -0.00229 2.78067 R9 3.10795 0.00409 0.00007 0.04730 0.04737 3.15532 R10 2.99857 0.00061 0.00010 0.00358 0.00368 3.00225 R11 3.00469 0.00023 0.00002 0.00670 0.00672 3.01141 R12 2.81268 -0.00019 0.00003 -0.00790 -0.00786 2.80481 R13 2.74178 0.00015 0.00001 0.00404 0.00405 2.74583 R14 1.87351 -0.00090 0.00017 -0.02216 -0.02199 1.85152 R15 1.87004 -0.00174 0.00053 -0.03121 -0.03068 1.83936 R16 1.85621 0.00205 -0.00023 0.02645 0.02622 1.88243 R17 1.83677 0.00024 0.00012 0.00176 0.00188 1.83865 R18 2.67388 -0.00005 -0.00015 -0.00638 -0.00654 2.66734 R19 1.84637 0.00013 0.00000 0.00262 0.00262 1.84900 R20 2.70203 -0.00081 -0.00001 -0.01389 -0.01391 2.68813 R21 1.83156 -0.00000 0.00010 0.00108 0.00118 1.83274 R22 2.67083 0.00014 -0.00023 0.00158 0.00146 2.67228 R23 2.70398 -0.00043 0.00005 -0.01527 -0.01528 2.68870 R24 2.31386 -0.00052 -0.00001 -0.00378 -0.00379 2.31008 R25 2.30292 -0.00016 -0.00000 -0.00092 -0.00092 2.30200 R26 2.78497 -0.00097 0.00004 -0.02009 -0.02005 2.76492 R27 2.64124 0.00068 0.00005 0.00914 0.00948 2.65072 R28 2.61435 -0.00004 -0.00008 0.00107 0.00128 2.61563 R29 2.60538 -0.00001 -0.00003 -0.00177 -0.00185 2.60353 R30 2.67295 0.00002 0.00004 0.00159 0.00134 2.67428 R31 1.91658 0.00003 0.00004 0.00077 0.00081 1.91739 R32 2.86597 0.00008 0.00016 0.00713 0.00729 2.87326 R33 2.06757 -0.00002 -0.00000 0.00044 0.00043 2.06800 R34 2.06307 -0.00007 -0.00009 -0.00570 -0.00579 2.05728 R35 2.91835 0.00022 0.00014 0.01062 0.01089 2.92924 R36 2.06730 0.00006 0.00004 -0.00102 -0.00098 2.06632 R37 2.90671 0.00021 -0.00005 0.01256 0.01238 2.91909 R38 2.07645 -0.00004 -0.00000 0.00159 0.00159 2.07804 R39 2.92789 0.00017 0.00056 0.00203 0.00254 2.93043 R40 2.07229 0.00022 -0.00006 0.00566 0.00560 2.07789 R41 2.06010 0.00017 0.00004 0.00126 0.00130 2.06140 R42 2.74908 0.00014 0.00005 0.00201 0.00179 2.75087 R43 2.55003 -0.00004 0.00002 0.00038 0.00044 2.55048 R44 2.04938 0.00001 0.00005 0.00005 0.00010 2.04948 R45 2.04396 -0.00001 0.00003 0.00018 0.00021 2.04417 A1 1.84249 -0.00023 0.00047 -0.00933 -0.00893 1.83356 A2 1.80127 -0.00042 0.00014 0.00646 0.00660 1.80787 A3 1.99295 0.00050 -0.00020 0.00404 0.00382 1.99677 A4 1.82520 0.00111 0.00039 0.02318 0.02359 1.84879 A5 1.91071 -0.00089 -0.00052 -0.00235 -0.00282 1.90789 A6 2.07110 -0.00001 -0.00012 -0.01972 -0.01982 2.05128 A7 1.76041 -0.00002 0.00134 0.01602 0.01736 1.77777 A8 1.79076 0.00045 0.00013 0.00596 0.00609 1.79685 A9 1.93499 -0.00010 -0.00122 -0.01318 -0.01440 1.92059 A10 1.76047 0.00023 -0.00111 -0.00315 -0.00431 1.75616 A11 2.06303 -0.00017 0.00022 0.00106 0.00130 2.06433 A12 2.10571 -0.00027 0.00078 -0.00235 -0.00158 2.10414 A13 1.81992 -0.00066 -0.00069 -0.02460 -0.02525 1.79467 A14 1.81315 0.00002 0.00005 0.00247 0.00250 1.81565 A15 1.89847 0.00056 0.00057 0.00726 0.00791 1.90638 A16 1.77618 0.00057 0.00062 0.00034 0.00094 1.77712 A17 2.08367 -0.00012 -0.00039 0.02646 0.02612 2.10979 A18 2.04268 -0.00042 -0.00019 -0.01616 -0.01638 2.02630 A19 2.14916 0.00101 0.00005 -0.01335 -0.01330 2.13586 A20 1.99293 0.00095 0.00064 0.01250 0.01314 2.00608 A21 2.11573 -0.00047 0.00116 -0.02667 -0.02551 2.09022 A22 1.90075 0.00022 0.00022 0.00167 0.00189 1.90264 A23 1.93264 0.00041 -0.00054 -0.00028 -0.00083 1.93182 A24 1.92006 0.00005 0.00014 -0.01808 -0.01794 1.90212 A25 1.94287 -0.00046 -0.00019 -0.02751 -0.02770 1.91518 A26 1.83695 0.00019 -0.00035 0.00048 0.00013 1.83708 A27 1.89214 0.00014 -0.00008 0.00625 0.00617 1.89832 A28 1.94480 0.00014 0.00030 0.00908 0.00902 1.95382 A29 2.07892 0.00002 -0.00023 -0.00292 -0.00611 2.07281 A30 2.08674 0.00014 0.00026 0.02029 0.01765 2.10439 A31 2.10628 -0.00012 -0.00000 0.00078 -0.00072 2.10556 A32 2.24595 0.00008 0.00001 0.00300 0.00297 2.24893 A33 2.00924 -0.00002 0.00002 0.00015 0.00003 2.00928 A34 2.02776 -0.00006 -0.00000 -0.00265 -0.00279 2.02498 A35 1.93774 0.00026 0.00119 0.00081 0.00199 1.93973 A36 1.91422 -0.00008 0.00046 0.00495 0.00541 1.91963 A37 1.84736 -0.00007 -0.00145 0.00040 -0.00108 1.84628 A38 1.92138 -0.00008 0.00028 -0.00290 -0.00264 1.91874 A39 1.91782 -0.00006 -0.00067 -0.01314 -0.01383 1.90399 A40 1.92417 0.00003 0.00014 0.01019 0.01031 1.93448 A41 1.90810 0.00027 -0.00001 0.01471 0.01466 1.92276 A42 1.88456 -0.00008 0.00009 0.00077 0.00077 1.88533 A43 1.92474 -0.00011 0.00007 -0.01768 -0.01761 1.90713 A44 2.03091 -0.00007 -0.00001 -0.00217 -0.00217 2.02875 A45 1.83735 0.00003 -0.00001 0.00917 0.00919 1.84653 A46 1.87681 -0.00005 -0.00012 -0.00663 -0.00680 1.87001 A47 1.91037 0.00003 -0.00061 -0.00949 -0.00993 1.90044 A48 1.86134 0.00003 0.00026 0.00768 0.00753 1.86887 A49 1.91278 0.00001 0.00018 0.01314 0.01335 1.92612 A50 1.95887 -0.00007 -0.00051 -0.00853 -0.00889 1.94998 A51 1.92152 0.00004 0.00072 -0.00125 -0.00059 1.92093 A52 1.89777 -0.00005 -0.00004 -0.00068 -0.00076 1.89701 A53 1.87191 -0.00001 0.00023 0.01449 0.01471 1.88662 A54 1.91629 0.00007 0.00002 0.01587 0.01576 1.93205 A55 1.93803 0.00005 0.00001 -0.00154 -0.00145 1.93658 A56 1.81387 -0.00009 0.00003 0.00202 0.00165 1.81551 A57 1.95356 -0.00004 -0.00010 -0.02190 -0.02200 1.93155 A58 1.96435 0.00002 -0.00018 -0.00730 -0.00747 1.95688 A59 1.90267 0.00002 -0.00020 0.00066 0.00053 1.90320 A60 1.94966 -0.00008 -0.00011 0.00395 0.00398 1.95365 A61 1.94386 -0.00002 -0.00020 0.00084 0.00053 1.94439 A62 1.79938 -0.00005 0.00020 0.00756 0.00731 1.80669 A63 1.94061 0.00001 0.00008 -0.01206 -0.01184 1.92877 A64 1.92289 0.00011 0.00025 -0.00074 -0.00037 1.92252 A65 2.14718 0.00003 0.00000 -0.00046 -0.00079 2.14639 A66 2.13903 0.00005 -0.00003 0.00294 0.00258 2.14161 A67 1.99688 -0.00007 0.00003 -0.00247 -0.00178 1.99509 A68 2.10143 0.00001 -0.00001 -0.00075 -0.00068 2.10075 A69 2.21835 -0.00000 0.00005 0.00136 0.00149 2.21984 A70 1.96339 -0.00001 -0.00004 -0.00054 -0.00085 1.96254 A71 2.15748 0.00010 0.00001 0.00012 0.00073 2.15821 A72 1.99894 -0.00009 -0.00002 -0.00132 -0.00177 1.99717 A73 2.12671 -0.00000 0.00001 0.00146 0.00103 2.12774 A74 2.09512 0.00004 0.00002 0.00063 0.00070 2.09582 A75 2.06685 -0.00006 -0.00005 -0.00136 -0.00155 2.06530 A76 2.12121 0.00003 0.00003 0.00066 0.00055 2.12176 D1 -1.78266 0.00054 0.00034 0.04904 0.04937 -1.73329 D2 2.58949 -0.00043 -0.00030 0.02446 0.02417 2.61366 D3 0.31698 -0.00043 -0.00011 0.04211 0.04201 0.35899 D4 3.13436 0.00003 0.00305 -0.07691 -0.07383 3.06053 D5 -1.25498 -0.00010 0.00351 -0.06439 -0.06091 -1.31589 D6 0.98161 0.00007 0.00330 -0.07477 -0.07147 0.91014 D7 2.76082 -0.00050 -0.00320 -0.11303 -0.11616 2.64466 D8 0.83690 -0.00048 -0.00389 -0.11323 -0.11725 0.71965 D9 -1.29814 -0.00020 -0.00344 -0.11606 -0.11944 -1.41758 D10 -2.66745 -0.00059 0.00287 -0.07613 -0.07333 -2.74078 D11 -0.85467 -0.00024 0.00211 -0.07351 -0.07137 -0.92604 D12 1.41617 -0.00033 0.00241 -0.08039 -0.07794 1.33822 D13 -1.76779 0.00016 0.01791 0.07903 0.09692 -1.67087 D14 2.67839 -0.00037 0.01770 0.06955 0.08725 2.76564 D15 0.34340 -0.00007 0.01749 0.07488 0.09239 0.43579 D16 0.84798 0.00002 -0.00500 0.04120 0.03620 0.88418 D17 2.66071 0.00017 -0.00386 0.05874 0.05487 2.71558 D18 -1.31326 -0.00006 -0.00401 0.05528 0.05128 -1.26199 D19 -1.31277 0.00014 -0.00092 0.00846 0.00754 -1.30522 D20 3.11617 -0.00027 -0.00138 0.01541 0.01401 3.13018 D21 0.92837 -0.00009 -0.00150 0.02920 0.02771 0.95608 D22 0.81417 0.00013 -0.00488 0.00120 -0.00377 0.81041 D23 2.69591 0.00015 -0.00483 -0.00342 -0.00827 2.68764 D24 -1.30863 0.00001 -0.00482 -0.00532 -0.01003 -1.31866 D25 -1.88041 -0.00009 -0.00676 0.06001 0.05324 -1.82717 D26 2.51580 0.00042 -0.00624 0.08555 0.07927 2.59507 D27 0.21210 0.00039 -0.00611 0.06164 0.05557 0.26767 D28 1.82106 -0.00016 -0.02692 0.07148 0.04458 1.86564 D29 -0.30621 -0.00018 -0.02836 0.07126 0.04290 -0.26331 D30 -2.38171 -0.00013 -0.02795 0.05639 0.02843 -2.35328 D31 -2.37436 0.00010 0.00196 0.08672 0.08867 -2.28569 D32 -0.41417 0.00002 0.00213 0.10423 0.10636 -0.30781 D33 1.76939 0.00013 0.00192 0.10523 0.10716 1.87655 D34 -2.59735 -0.00009 -0.00187 -0.01870 -0.02076 -2.61810 D35 1.70880 0.00000 -0.00193 -0.03037 -0.03211 1.67669 D36 -0.44966 -0.00007 -0.00203 -0.03293 -0.03497 -0.48463 D37 -2.28244 0.00003 0.00075 0.00278 0.00350 -2.27895 D38 -0.05745 0.00007 0.00079 0.01056 0.01138 -0.04607 D39 1.98858 -0.00010 0.00073 -0.00678 -0.00590 1.98269 D40 2.45382 -0.00003 -0.00237 -0.05070 -0.05310 2.40072 D41 0.33090 0.00001 -0.00156 -0.03963 -0.04125 0.28965 D42 -1.72045 0.00005 -0.00176 -0.04998 -0.05178 -1.77223 D43 1.14961 0.00003 -0.00005 -0.00454 -0.00443 1.14519 D44 -0.99025 -0.00003 -0.00015 -0.01593 -0.01588 -1.00613 D45 -3.06610 0.00006 0.00002 -0.01288 -0.01261 -3.07872 D46 -1.83256 -0.00017 -0.00023 -0.13226 -0.13273 -1.96529 D47 2.31076 -0.00023 -0.00033 -0.14365 -0.14418 2.16658 D48 0.23491 -0.00015 -0.00016 -0.14060 -0.14092 0.09399 D49 0.12189 -0.00019 0.00023 -0.09779 -0.09677 0.02512 D50 -3.03495 -0.00019 0.00044 -0.09731 -0.09594 -3.13089 D51 3.10222 0.00005 0.00043 0.03322 0.03335 3.13557 D52 -0.05462 0.00004 0.00065 0.03370 0.03418 -0.02044 D53 3.03163 0.00020 0.00009 0.10016 0.10092 3.13255 D54 -0.12193 0.00024 0.00028 0.12474 0.12553 0.00360 D55 0.05201 -0.00002 -0.00007 -0.02930 -0.02935 0.02267 D56 -3.10155 0.00002 0.00012 -0.00472 -0.00474 -3.10629 D57 -3.12402 -0.00002 -0.00117 -0.01744 -0.01829 3.14087 D58 0.03274 -0.00001 -0.00138 -0.01788 -0.01909 0.01365 D59 -0.00632 0.00002 0.00018 0.00876 0.00914 0.00282 D60 -3.13275 0.00002 -0.00003 0.00831 0.00834 -3.12440 D61 3.13341 0.00007 0.00121 0.01089 0.01204 -3.13774 D62 -0.00365 -0.00004 0.00135 -0.00419 -0.00284 -0.00649 D63 0.01592 0.00004 -0.00016 -0.01557 -0.01563 0.00029 D64 -3.12114 -0.00007 -0.00002 -0.03065 -0.03051 3.13153 D65 1.14319 0.00001 -0.00305 -0.01148 -0.01444 1.12875 D66 -3.07691 0.00002 -0.00345 -0.01341 -0.01693 -3.09384 D67 -0.96041 -0.00005 -0.00334 -0.02091 -0.02425 -0.98466 D68 -3.01690 0.00003 -0.00149 -0.00666 -0.00807 -3.02497 D69 -0.95382 0.00005 -0.00189 -0.00859 -0.01056 -0.96438 D70 1.16269 -0.00003 -0.00178 -0.01609 -0.01788 1.14481 D71 -0.89445 -0.00002 -0.00157 -0.00440 -0.00589 -0.90034 D72 1.16863 -0.00000 -0.00197 -0.00633 -0.00838 1.16025 D73 -2.99805 -0.00008 -0.00186 -0.01384 -0.01570 -3.01375 D74 1.79500 -0.00010 0.00051 0.04651 0.04712 1.84212 D75 -0.23403 -0.00013 0.00037 0.02138 0.02189 -0.21215 D76 -2.35842 -0.00007 0.00061 0.04076 0.04140 -2.31701 D77 -2.33607 0.00014 0.00056 0.06507 0.06566 -2.27041 D78 1.91809 0.00011 0.00042 0.03994 0.04042 1.95851 D79 -0.20630 0.00017 0.00066 0.05932 0.05994 -0.14635 D80 -0.28177 0.00010 0.00044 0.07062 0.07110 -0.21067 D81 -2.31080 0.00007 0.00030 0.04549 0.04586 -2.26493 D82 1.84800 0.00013 0.00055 0.06486 0.06538 1.91338 D83 -2.53055 0.00002 0.00185 0.04159 0.04353 -2.48702 D84 -0.45700 -0.00009 0.00174 0.05038 0.05222 -0.40478 D85 1.60300 0.00002 0.00218 0.04811 0.05030 1.65330 D86 1.66076 -0.00000 0.00273 0.05324 0.05602 1.71678 D87 -2.54888 -0.00011 0.00262 0.06203 0.06471 -2.48417 D88 -0.48887 0.00000 0.00307 0.05975 0.06278 -0.42609 D89 -0.46932 0.00002 0.00218 0.06088 0.06305 -0.40627 D90 1.60423 -0.00008 0.00207 0.06967 0.07174 1.67597 D91 -2.61895 0.00003 0.00252 0.06740 0.06982 -2.54914 D92 0.45250 0.00008 -0.00172 -0.06199 -0.06374 0.38877 D93 -1.58805 0.00012 -0.00154 -0.06886 -0.07041 -1.65846 D94 2.62275 0.00008 -0.00187 -0.05861 -0.06045 2.56230 D95 2.45015 0.00005 -0.00142 -0.03740 -0.03880 2.41135 D96 0.40960 0.00009 -0.00125 -0.04427 -0.04547 0.36413 D97 -1.66278 0.00005 -0.00157 -0.03402 -0.03551 -1.69830 D98 -1.71584 -0.00005 -0.00162 -0.06661 -0.06823 -1.78407 D99 2.52679 -0.00001 -0.00144 -0.07347 -0.07490 2.45189 D100 0.45441 -0.00005 -0.00177 -0.06323 -0.06495 0.38946 D101 -3.14100 -0.00006 -0.00044 -0.00521 -0.00571 3.13648 D102 -0.00279 -0.00014 -0.00045 -0.02799 -0.02836 -0.03115 D103 -0.00430 0.00006 -0.00060 0.01109 0.01040 0.00610 D104 3.13390 -0.00002 -0.00060 -0.01169 -0.01225 3.12165 D105 -0.01980 -0.00004 0.00005 0.00486 0.00501 -0.01479 D106 3.12529 0.00004 0.00006 0.02837 0.02842 -3.12948 D107 3.13462 -0.00007 -0.00015 -0.02145 -0.02137 3.11325 D108 -0.00348 0.00000 -0.00014 0.00206 0.00204 -0.00144 Item Value Threshold Converged? Maximum Force 0.004086 0.002500 NO RMS Force 0.000481 0.001667 YES Maximum Displacement 0.978061 0.010000 NO RMS Displacement 0.227454 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.878744 0.000000 3 P 2.784121 5.180825 0.000000 4 O 1.574672 1.709951 4.090435 0.000000 5 O 1.632401 3.714883 1.669723 2.545526 0.000000 6 O 4.024292 1.574935 6.517130 2.551709 4.949173 7 O 1.594643 4.069742 3.341910 2.490373 2.576114 8 O 3.185728 1.586708 5.579721 2.580270 4.405691 9 O 3.276456 5.177771 1.588724 4.544954 2.547523 10 O 4.085239 6.101328 1.593571 5.102905 2.572445 11 O 7.527338 6.604347 9.269750 6.230520 7.728862 12 O 6.438025 5.157188 7.906587 5.109913 6.336314 13 O 5.808434 4.267255 8.221871 4.323496 6.592848 14 O 1.499414 3.151013 3.112512 2.584388 2.555794 15 O 3.489972 1.471465 5.094145 2.610307 3.716601 16 O 3.141142 5.933552 1.484244 4.590719 2.573570 17 O 8.219864 5.929873 10.545994 6.649676 8.881706 18 O 11.570793 9.550569 14.195706 10.130199 12.591868 19 N 8.137564 6.461394 10.570781 6.667657 8.945612 20 N 9.744419 7.597806 12.266963 8.231478 10.626838 21 C 4.993240 2.619847 7.228892 3.438473 5.585392 22 C 7.052684 5.639502 9.342215 5.605752 7.722562 23 C 5.240963 3.571133 7.414529 3.705004 5.748873 24 C 7.433032 6.001783 9.418122 5.980247 7.792371 25 C 6.531092 4.858892 8.419824 5.042180 6.773082 26 C 8.594405 6.511711 11.035676 7.057975 9.382297 27 C 10.500865 8.561220 13.090551 9.050286 11.479970 28 C 8.919194 7.473389 11.408087 7.541938 9.832973 29 C 10.032144 8.436792 12.596105 8.652412 11.021813 30 H 2.126235 4.878102 2.873320 3.302844 2.591004 31 H 2.732880 2.134506 4.925975 2.652523 3.970546 32 H 4.568122 6.756225 2.129105 5.589733 3.103133 33 H 2.793549 4.536428 2.132125 4.042589 2.576461 34 H 7.197619 6.368221 8.722910 5.953732 7.209525 35 H 7.230209 5.816446 8.556130 5.918169 7.022903 36 H 10.220323 7.881098 12.720022 8.691796 11.077482 37 H 5.013629 2.649115 6.927965 3.559044 5.317115 38 H 5.937990 3.375208 8.244022 4.398058 6.618114 39 H 7.152542 6.151299 9.390977 5.831468 7.835585 40 H 4.487403 3.395161 6.521167 3.056711 4.875557 41 H 8.465124 6.848176 10.445972 6.981199 8.811858 42 H 7.126188 5.088004 9.033222 5.599915 7.383555 43 H 8.709180 7.605948 11.133838 7.430316 9.613101 44 H 10.712241 9.280273 13.287633 9.400897 11.753270 6 7 8 9 10 6 O 0.000000 7 O 4.822440 0.000000 8 O 2.432943 4.264529 0.000000 9 O 6.686603 4.244512 5.302617 0.000000 10 O 7.400518 4.653659 6.761179 2.469986 0.000000 11 O 5.603518 7.456539 7.850327 10.225060 9.538591 12 O 4.508684 6.892666 6.649971 8.637421 7.990092 13 O 2.891912 5.942305 5.141249 8.832270 8.948862 14 O 4.494850 2.646023 2.797845 2.874039 4.554192 15 O 2.615604 4.914702 2.656485 4.920496 5.700215 16 O 7.125850 2.969630 6.159549 2.673513 2.612173 17 O 4.455341 8.674144 6.744600 10.918263 11.125820 18 O 7.984690 11.641409 9.825415 14.595077 15.028944 19 N 4.949112 8.157506 7.169365 11.186937 11.267277 20 N 6.031259 9.971966 8.096921 12.662907 12.997491 21 C 1.453031 5.763047 3.792595 7.509559 7.861810 22 C 4.273515 7.045555 6.554854 10.064817 9.960387 23 C 2.452864 5.648405 4.794064 7.995899 7.974336 24 C 4.802801 7.565706 7.184936 10.184281 9.795212 25 C 3.824373 6.954983 6.186334 9.050507 8.741853 26 C 4.961956 8.848139 7.192197 11.489689 11.705105 27 C 6.987970 10.549012 8.936606 13.549334 13.895585 28 C 5.976304 8.735080 8.018889 12.082214 12.184193 29 C 6.897274 9.877077 8.841885 13.193666 13.420242 30 H 5.739037 0.979780 5.069814 3.954301 4.164437 31 H 3.274821 3.869010 0.973347 4.532973 6.203153 32 H 7.960280 4.835124 7.452021 3.277456 0.972974 33 H 6.056386 3.896699 4.449765 0.996139 3.312884 34 H 5.551563 7.225686 7.730849 9.691705 8.862219 35 H 5.192646 7.775377 7.326026 9.226759 8.515631 36 H 6.349557 10.577688 8.351140 13.015928 13.426553 37 H 2.096637 5.985561 4.025909 7.140045 7.386785 38 H 2.038886 6.695178 4.266677 8.433231 8.904463 39 H 4.892148 6.901690 7.013371 10.244501 10.030428 40 H 2.686900 4.794269 4.707076 7.246878 7.051240 41 H 5.581062 8.647009 8.004791 11.166715 10.780352 42 H 3.998684 7.712199 6.360429 9.512067 9.342581 43 H 6.203720 8.342729 8.159785 11.919944 11.917250 44 H 7.768726 10.430762 9.601119 13.925021 14.156020 11 12 13 14 15 11 O 0.000000 12 O 2.630893 0.000000 13 O 3.234334 3.528232 0.000000 14 O 8.800184 7.589031 6.737818 0.000000 15 O 7.016728 5.074695 5.130766 3.686225 0.000000 16 O 9.588013 8.596192 8.560434 3.532349 6.153599 17 O 4.372223 4.341154 2.967587 8.920863 6.371658 18 O 7.399144 8.538836 6.145902 12.141696 10.373991 19 N 3.568637 4.789529 2.359452 9.012228 7.264476 20 N 5.592184 6.355152 4.213365 10.382609 8.290574 21 C 4.641150 3.311996 2.395142 5.664308 3.044095 22 C 2.398798 3.605532 1.414110 8.074855 6.392703 23 C 3.187095 2.417374 1.422798 6.224689 4.108642 24 C 1.411494 2.465019 2.399746 8.549874 6.426469 25 C 2.438093 1.422497 2.387759 7.570605 5.054887 26 C 4.381636 5.005930 2.969849 9.329459 7.161929 27 C 6.224027 7.406059 4.973784 11.149626 9.395764 28 C 4.346220 5.999570 3.383097 9.787328 8.413783 29 C 5.586566 7.166454 4.543606 10.794400 9.386940 30 H 8.103936 7.518562 6.832323 3.007641 5.559862 31 H 8.466367 7.239361 5.896737 1.972289 2.984705 32 H 9.607824 8.237234 9.257989 5.192725 6.451725 33 H 10.023535 8.493089 8.346097 2.028383 4.437581 34 H 0.978447 1.956954 3.604447 8.503976 6.610179 35 H 3.145161 0.969843 4.296937 8.329081 5.548733 36 H 6.293674 6.757609 4.882610 10.771578 8.461534 37 H 5.006656 3.104752 3.341205 5.662747 2.502789 38 H 4.971735 3.864318 2.571301 6.474468 3.786615 39 H 2.343061 4.135596 2.053275 8.262535 7.002673 40 H 3.252256 2.428064 2.078992 5.640174 3.933942 41 H 2.076452 3.094932 3.223209 9.534231 7.194869 42 H 3.307248 2.084731 2.936080 8.021739 5.139725 43 H 4.162897 6.103653 3.512022 9.662640 8.612613 44 H 6.327251 8.098040 5.412155 11.471759 10.301991 16 17 18 19 20 16 O 0.000000 17 O 11.128056 0.000000 18 O 14.473847 4.568333 0.000000 19 N 10.856192 2.308393 4.063440 0.000000 20 N 12.673387 2.283088 2.286809 2.335996 0.000000 21 C 7.937780 3.419834 7.497343 4.273940 5.346569 22 C 9.630626 2.784214 5.526445 1.463131 3.686735 23 C 7.950618 3.287873 7.222973 3.462585 5.098515 24 C 9.849905 2.966474 6.369206 2.559086 4.378219 25 C 9.039406 2.979183 7.172761 3.478145 4.972464 26 C 11.472969 1.222441 3.590781 1.402701 1.377728 27 C 13.362908 3.619596 1.218167 2.848486 1.415170 28 C 11.541774 3.550299 3.577800 1.384133 2.676187 29 C 12.732231 4.070716 2.397211 2.409985 2.386386 30 H 2.155263 9.578746 12.581094 9.042238 10.908391 31 H 5.465264 7.668074 10.732272 8.000910 9.026320 32 H 2.625164 11.548400 15.385225 11.538736 13.380504 33 H 3.010752 10.402939 13.942517 10.678983 12.066211 34 H 9.126452 4.788689 8.214139 4.344602 6.288613 35 H 9.334460 4.531584 8.792242 5.271943 6.595859 36 H 13.214810 2.471464 2.480011 3.243334 1.014641 37 H 7.808641 4.048701 8.369497 5.162709 6.156018 38 H 8.951228 2.644896 6.685109 3.899806 4.535790 39 H 9.521678 3.836151 5.926171 2.051225 4.386116 40 H 7.001063 4.369876 8.157223 4.263079 6.100524 41 H 10.922059 2.734163 5.901810 2.606136 3.964911 42 H 9.759402 2.419328 6.885006 3.642868 4.617535 43 H 11.146805 4.386282 4.510311 2.081754 3.757803 44 H 13.324738 5.152288 2.705599 3.391038 3.377078 21 22 23 24 25 21 C 0.000000 22 C 3.541916 0.000000 23 C 1.520464 2.351155 0.000000 24 C 3.706836 1.550089 2.431161 0.000000 25 C 2.537071 2.443823 1.544716 1.550716 0.000000 26 C 4.145734 2.466469 3.758470 3.096289 3.611426 27 C 6.462585 4.311393 6.074770 5.202385 6.043040 28 C 5.503470 2.473194 4.653200 3.653682 4.765752 29 C 6.462718 3.735305 5.802319 4.813423 5.874940 30 H 6.630710 7.882924 6.481341 8.324609 7.712910 31 H 4.608577 7.307042 5.508888 7.914068 6.907860 32 H 8.378765 10.186273 8.329309 9.998903 9.050444 33 H 7.009125 9.637914 7.595818 9.876221 8.753377 34 H 4.542794 3.083810 3.158306 1.917427 2.302345 35 H 3.889342 4.245386 3.210764 2.923222 1.962578 36 H 5.622420 4.485560 5.595279 5.003411 5.397455 37 H 1.094337 4.353485 2.155006 4.174367 2.740976 38 H 1.088665 3.539497 2.140041 3.804013 2.816640 39 H 4.354929 1.093448 3.036216 2.144211 3.228101 40 H 2.160576 2.961630 1.099650 2.965410 2.164271 41 H 4.385536 2.194335 3.326141 1.099572 2.213131 42 H 2.570902 3.000285 2.181031 2.181792 1.090847 43 H 5.836344 2.591202 4.805751 3.806435 5.013904 44 H 7.431735 4.599240 6.726574 5.708328 6.848117 26 27 28 29 30 26 C 0.000000 27 C 2.519347 0.000000 28 C 2.421227 2.431083 0.000000 29 C 2.848338 1.455699 1.349654 0.000000 30 H 9.764681 11.478146 9.604180 10.768370 0.000000 31 H 8.101147 9.832336 8.812298 9.670408 4.560294 32 H 12.071318 14.227983 12.399826 13.668205 4.221527 33 H 10.945809 12.930344 11.550088 12.609380 3.786187 34 H 5.011733 7.040896 5.240496 6.485274 7.813793 35 H 5.307808 7.713107 6.513712 7.599363 8.377820 36 H 2.028455 2.071744 3.690775 3.306418 11.523863 37 H 4.945370 7.355188 6.450775 7.418863 6.768884 38 H 3.458369 5.729188 5.149328 5.936367 7.595683 39 H 3.336838 4.718264 2.471027 3.820212 7.687970 40 H 4.762292 6.982853 5.315864 6.551197 5.563766 41 H 2.844403 4.814121 3.649671 4.604756 9.415681 42 H 3.345161 5.845098 5.010032 5.943312 8.499138 43 H 3.362059 3.433488 1.084539 2.131960 9.162255 44 H 3.929891 2.187204 2.126101 1.081729 11.299920 31 32 33 34 35 31 H 0.000000 32 H 6.908299 0.000000 33 H 3.624345 4.101492 0.000000 34 H 8.294621 8.926056 9.563688 0.000000 35 H 7.933814 8.779367 9.118882 2.465124 0.000000 36 H 9.307133 13.863212 12.403779 6.910177 6.892783 37 H 4.746942 7.950849 6.726151 4.705472 3.524882 38 H 5.176435 9.446291 7.876851 5.016160 4.292196 39 H 7.682034 10.162577 9.849364 3.143318 4.846525 40 H 5.264456 7.342437 6.924770 3.036696 3.357470 41 H 8.785610 10.999307 10.851300 2.604213 3.241848 42 H 7.153368 9.730330 9.176081 3.219847 2.184558 43 H 8.875123 12.057185 11.424769 5.084051 6.708478 44 H 10.393622 14.365116 13.331719 7.262946 8.558664 36 37 38 39 40 36 H 0.000000 37 H 6.335269 0.000000 38 H 4.691024 1.797318 0.000000 39 H 5.283484 5.164537 4.495442 0.000000 40 H 6.653365 2.530536 3.051666 3.319925 0.000000 41 H 4.504393 4.802099 4.254125 2.825309 3.992965 42 H 4.851183 2.653321 2.494094 3.958150 3.014954 43 H 4.771972 6.784319 5.669376 2.114882 5.263970 44 H 4.219343 8.413651 6.944883 4.484631 7.398579 41 42 43 44 41 H 0.000000 42 H 2.373731 0.000000 43 H 3.995290 5.467059 0.000000 44 H 5.521466 6.980962 2.489229 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.481230 -0.622298 0.757959 2 15 0 -1.379934 -1.374549 -1.060239 3 15 0 -5.953489 0.596885 0.366993 4 8 0 -2.003083 -0.456713 0.240990 5 8 0 -4.309492 0.607570 0.075214 6 8 0 0.169932 -1.312050 -0.787418 7 8 0 -3.376734 -0.271206 2.309958 8 8 0 -1.693582 -2.867688 -0.624576 9 8 0 -6.472034 -0.569414 -0.578999 10 8 0 -6.488561 1.893253 -0.389708 11 8 0 2.880508 3.397391 0.581290 12 8 0 1.347009 2.979008 -1.515119 13 8 0 2.258992 0.224581 0.492328 14 8 0 -4.126498 -1.922948 0.383552 15 8 0 -1.884796 -0.846150 -2.337391 16 8 0 -6.189696 0.551683 1.831623 17 8 0 4.394197 -0.112854 -1.540800 18 8 0 8.013743 -1.931504 0.571323 19 7 0 4.606405 0.277144 0.724493 20 7 0 6.182706 -1.000163 -0.433368 21 6 0 0.981114 -0.312270 -1.461008 22 6 0 3.368775 1.056295 0.768627 23 6 0 1.407755 0.785970 -0.499938 24 6 0 3.296622 2.282177 -0.177303 25 6 0 2.214091 1.891541 -1.216654 26 6 0 5.013586 -0.274254 -0.499326 27 6 0 6.999591 -1.267334 0.690921 28 6 0 5.341400 0.057351 1.876577 29 6 0 6.484573 -0.659348 1.909186 30 1 0 -4.234409 0.092505 2.613397 31 1 0 -2.627627 -2.961827 -0.367474 32 1 0 -6.688029 2.592243 0.257055 33 1 0 -5.878021 -1.361850 -0.471826 34 1 0 2.153582 3.802230 0.066467 35 1 0 1.664046 3.419271 -2.319017 36 1 0 6.497024 -1.391646 -1.315094 37 1 0 0.423696 0.119897 -2.297722 38 1 0 1.865693 -0.838532 -1.815635 39 1 0 3.290954 1.433752 1.791906 40 1 0 0.523418 1.242068 -0.031800 41 1 0 4.273379 2.468186 -0.646774 42 1 0 2.684079 1.497869 -2.118918 43 1 0 4.917372 0.501258 2.770653 44 1 0 7.026548 -0.819321 2.831580 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3141496 0.0516215 0.0496038 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3699.1445607213 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17208808 A.U. after 15 cycles Convg = 0.3486D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011298699 RMS 0.001767417 Step number 51 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.66D+00 RLast= 6.23D-01 DXMaxT set to 4.04D-01 Eigenvalues --- 0.00124 0.00270 0.00333 0.00401 0.00463 Eigenvalues --- 0.00580 0.00763 0.01068 0.01201 0.01364 Eigenvalues --- 0.01663 0.02375 0.02564 0.02605 0.02643 Eigenvalues --- 0.02713 0.02805 0.02853 0.02980 0.03435 Eigenvalues --- 0.03601 0.04222 0.04265 0.04669 0.04872 Eigenvalues --- 0.05202 0.05318 0.05356 0.05364 0.05558 Eigenvalues --- 0.05724 0.05823 0.06061 0.06566 0.06837 Eigenvalues --- 0.07609 0.07683 0.08292 0.08852 0.11418 Eigenvalues --- 0.12013 0.13606 0.14136 0.14350 0.14799 Eigenvalues --- 0.14891 0.15312 0.15610 0.15688 0.15961 Eigenvalues --- 0.15979 0.16004 0.16036 0.16081 0.16254 Eigenvalues --- 0.16454 0.16654 0.17169 0.17402 0.17477 Eigenvalues --- 0.18487 0.19085 0.19244 0.20595 0.21327 Eigenvalues --- 0.21666 0.22052 0.22272 0.22479 0.22548 Eigenvalues --- 0.23174 0.23631 0.24089 0.24761 0.24940 Eigenvalues --- 0.25299 0.25905 0.26873 0.28080 0.28362 Eigenvalues --- 0.29830 0.32149 0.33681 0.33832 0.34072 Eigenvalues --- 0.34326 0.34387 0.34915 0.36175 0.37646 Eigenvalues --- 0.38623 0.40770 0.41469 0.42560 0.46904 Eigenvalues --- 0.48493 0.48875 0.49469 0.51042 0.51320 Eigenvalues --- 0.51595 0.52834 0.54446 0.55442 0.58554 Eigenvalues --- 0.60987 0.61381 0.62262 0.64660 0.66798 Eigenvalues --- 0.77178 0.77686 0.78448 0.80339 0.89917 Eigenvalues --- 0.92088 0.94329 0.94574 0.95430 0.96851 Eigenvalues --- 0.98467 0.98641 0.99971 1.00545 1.01418 Eigenvalues --- 1.034371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.594 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.14441094 RMS(Int)= 0.00267332 Iteration 2 RMS(Cart)= 0.00663221 RMS(Int)= 0.00009575 Iteration 3 RMS(Cart)= 0.00000972 RMS(Int)= 0.00009566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009566 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.97570 0.00675 0.00000 0.01673 0.01673 2.99243 R2 3.08479 -0.00315 0.00000 0.00504 0.00504 3.08983 R3 3.01344 -0.00413 0.00000 -0.01569 -0.01569 2.99775 R4 2.83348 -0.00073 0.00000 -0.00258 -0.00258 2.83091 R5 3.23134 -0.00461 0.00000 -0.01738 -0.01738 3.21396 R6 2.97620 0.00746 0.00000 0.01704 0.01704 2.99323 R7 2.99844 0.00221 0.00000 0.00396 0.00396 3.00241 R8 2.78067 0.00169 0.00000 0.00235 0.00235 2.78302 R9 3.15532 -0.00708 0.00000 -0.03156 -0.03156 3.12376 R10 3.00225 -0.00199 0.00000 -0.00278 -0.00278 2.99947 R11 3.01141 -0.00026 0.00000 -0.00406 -0.00406 3.00735 R12 2.80481 0.00137 0.00000 0.00581 0.00581 2.81062 R13 2.74583 0.00112 0.00000 -0.00188 -0.00188 2.74395 R14 1.85152 0.00499 0.00000 0.01658 0.01658 1.86809 R15 1.83936 0.01130 0.00000 0.02441 0.02441 1.86377 R16 1.88243 -0.00758 0.00000 -0.01943 -0.01943 1.86300 R17 1.83865 -0.00020 0.00000 -0.00093 -0.00093 1.83773 R18 2.66734 0.00033 0.00000 0.00431 0.00431 2.67165 R19 1.84900 -0.00082 0.00000 -0.00186 -0.00186 1.84713 R20 2.68813 0.00274 0.00000 0.01031 0.01031 2.69843 R21 1.83274 -0.00049 0.00000 -0.00075 -0.00075 1.83199 R22 2.67228 -0.00003 0.00000 -0.00204 -0.00202 2.67026 R23 2.68870 0.00245 0.00000 0.01137 0.01134 2.70004 R24 2.31008 0.00244 0.00000 0.00302 0.00302 2.31309 R25 2.30200 0.00021 0.00000 0.00053 0.00053 2.30253 R26 2.76492 0.00181 0.00000 0.01347 0.01347 2.77839 R27 2.65072 -0.00217 0.00000 -0.00711 -0.00703 2.64369 R28 2.61563 -0.00152 0.00000 -0.00228 -0.00220 2.61343 R29 2.60353 0.00044 0.00000 0.00132 0.00130 2.60483 R30 2.67428 -0.00008 0.00000 -0.00077 -0.00086 2.67343 R31 1.91739 -0.00027 0.00000 -0.00068 -0.00068 1.91671 R32 2.87326 -0.00045 0.00000 -0.00487 -0.00487 2.86839 R33 2.06800 -0.00043 0.00000 -0.00068 -0.00068 2.06731 R34 2.05728 0.00158 0.00000 0.00491 0.00491 2.06219 R35 2.92924 -0.00102 0.00000 -0.00741 -0.00737 2.92188 R36 2.06632 0.00069 0.00000 0.00147 0.00147 2.06779 R37 2.91909 -0.00153 0.00000 -0.00936 -0.00939 2.90970 R38 2.07804 -0.00041 0.00000 -0.00163 -0.00163 2.07640 R39 2.93043 0.00022 0.00000 -0.00013 -0.00013 2.93030 R40 2.07789 -0.00142 0.00000 -0.00477 -0.00477 2.07312 R41 2.06140 0.00050 0.00000 -0.00008 -0.00008 2.06132 R42 2.75087 -0.00029 0.00000 -0.00107 -0.00115 2.74972 R43 2.55048 -0.00031 0.00000 -0.00047 -0.00046 2.55002 R44 2.04948 0.00006 0.00000 -0.00003 -0.00003 2.04945 R45 2.04417 -0.00009 0.00000 -0.00027 -0.00027 2.04390 A1 1.83356 0.00278 0.00000 0.00986 0.00983 1.84339 A2 1.80787 -0.00036 0.00000 -0.00567 -0.00564 1.80223 A3 1.99677 -0.00165 0.00000 -0.00497 -0.00498 1.99179 A4 1.84879 -0.00372 0.00000 -0.01731 -0.01728 1.83151 A5 1.90789 0.00170 0.00000 0.00337 0.00340 1.91129 A6 2.05128 0.00120 0.00000 0.01344 0.01345 2.06473 A7 1.77777 -0.00260 0.00000 -0.01401 -0.01401 1.76377 A8 1.79685 -0.00280 0.00000 -0.00791 -0.00790 1.78894 A9 1.92059 0.00161 0.00000 0.01007 0.01008 1.93066 A10 1.75616 0.00197 0.00000 0.00561 0.00557 1.76173 A11 2.06433 0.00092 0.00000 0.00083 0.00083 2.06516 A12 2.10414 -0.00004 0.00000 0.00135 0.00135 2.10548 A13 1.79467 0.00324 0.00000 0.01982 0.01984 1.81451 A14 1.81565 -0.00107 0.00000 -0.00242 -0.00245 1.81320 A15 1.90638 -0.00301 0.00000 -0.00884 -0.00879 1.89759 A16 1.77712 0.00034 0.00000 0.00145 0.00143 1.77856 A17 2.10979 -0.00133 0.00000 -0.02072 -0.02069 2.08910 A18 2.02630 0.00208 0.00000 0.01388 0.01388 2.04018 A19 2.13586 -0.00152 0.00000 0.00559 0.00559 2.14145 A20 2.00608 -0.00466 0.00000 -0.00800 -0.00800 1.99807 A21 2.09022 0.00547 0.00000 0.02192 0.02192 2.11214 A22 1.90264 0.00089 0.00000 0.00412 0.00412 1.90676 A23 1.93182 0.00083 0.00000 0.00129 0.00129 1.93311 A24 1.90212 0.00016 0.00000 0.01454 0.01454 1.91667 A25 1.91518 0.00191 0.00000 0.01897 0.01897 1.93415 A26 1.83708 0.00079 0.00000 0.00082 0.00082 1.83790 A27 1.89832 -0.00032 0.00000 -0.00427 -0.00427 1.89404 A28 1.95382 -0.00081 0.00000 -0.00531 -0.00534 1.94848 A29 2.07281 -0.00032 0.00000 0.00529 0.00445 2.07726 A30 2.10439 -0.00089 0.00000 -0.00976 -0.01054 2.09384 A31 2.10556 0.00121 0.00000 0.00260 0.00220 2.10776 A32 2.24893 -0.00072 0.00000 -0.00272 -0.00272 2.24621 A33 2.00928 0.00028 0.00000 0.00041 0.00037 2.00965 A34 2.02498 0.00045 0.00000 0.00235 0.00232 2.02729 A35 1.93973 -0.00189 0.00000 -0.00288 -0.00288 1.93685 A36 1.91963 -0.00032 0.00000 -0.00623 -0.00623 1.91341 A37 1.84628 0.00053 0.00000 0.00156 0.00155 1.84782 A38 1.91874 0.00126 0.00000 0.00381 0.00379 1.92253 A39 1.90399 0.00141 0.00000 0.01204 0.01202 1.91602 A40 1.93448 -0.00105 0.00000 -0.00841 -0.00844 1.92605 A41 1.92276 -0.00084 0.00000 -0.01262 -0.01266 1.91010 A42 1.88533 0.00075 0.00000 0.00103 0.00099 1.88632 A43 1.90713 0.00037 0.00000 0.01355 0.01351 1.92063 A44 2.02875 -0.00095 0.00000 -0.00153 -0.00156 2.02718 A45 1.84653 0.00035 0.00000 -0.00466 -0.00462 1.84191 A46 1.87001 0.00042 0.00000 0.00604 0.00600 1.87601 A47 1.90044 0.00137 0.00000 0.00949 0.00951 1.90995 A48 1.86887 -0.00037 0.00000 -0.00317 -0.00328 1.86559 A49 1.92612 -0.00067 0.00000 -0.01176 -0.01177 1.91436 A50 1.94998 -0.00038 0.00000 0.00549 0.00550 1.95548 A51 1.92093 -0.00026 0.00000 0.00030 0.00031 1.92123 A52 1.89701 0.00029 0.00000 -0.00075 -0.00078 1.89623 A53 1.88662 0.00008 0.00000 -0.00759 -0.00762 1.87899 A54 1.93205 -0.00033 0.00000 -0.01111 -0.01117 1.92088 A55 1.93658 -0.00015 0.00000 0.00008 0.00011 1.93669 A56 1.81551 -0.00026 0.00000 -0.00039 -0.00046 1.81506 A57 1.93155 0.00084 0.00000 0.01553 0.01550 1.94705 A58 1.95688 -0.00016 0.00000 0.00325 0.00320 1.96008 A59 1.90320 -0.00026 0.00000 -0.00312 -0.00314 1.90006 A60 1.95365 -0.00066 0.00000 -0.00495 -0.00495 1.94870 A61 1.94439 0.00019 0.00000 -0.00145 -0.00145 1.94294 A62 1.80669 0.00076 0.00000 -0.00222 -0.00228 1.80441 A63 1.92877 0.00012 0.00000 0.01038 0.01041 1.93918 A64 1.92252 -0.00012 0.00000 0.00158 0.00158 1.92409 A65 2.14639 -0.00069 0.00000 -0.00009 -0.00018 2.14620 A66 2.14161 0.00079 0.00000 -0.00063 -0.00073 2.14088 A67 1.99509 -0.00010 0.00000 0.00071 0.00090 1.99600 A68 2.10075 0.00009 0.00000 0.00035 0.00035 2.10110 A69 2.21984 -0.00023 0.00000 -0.00140 -0.00140 2.21844 A70 1.96254 0.00015 0.00000 0.00118 0.00109 1.96364 A71 2.15821 -0.00049 0.00000 -0.00158 -0.00141 2.15680 A72 1.99717 0.00025 0.00000 0.00176 0.00162 1.99879 A73 2.12774 0.00024 0.00000 -0.00001 -0.00015 2.12759 A74 2.09582 -0.00004 0.00000 -0.00041 -0.00040 2.09543 A75 2.06530 0.00018 0.00000 0.00116 0.00111 2.06641 A76 2.12176 -0.00014 0.00000 -0.00042 -0.00047 2.12129 D1 -1.73329 -0.00234 0.00000 -0.02396 -0.02397 -1.75726 D2 2.61366 0.00086 0.00000 -0.00639 -0.00637 2.60729 D3 0.35899 0.00071 0.00000 -0.01594 -0.01594 0.34304 D4 3.06053 0.00327 0.00000 0.05260 0.05264 3.11317 D5 -1.31589 0.00255 0.00000 0.04357 0.04354 -1.27235 D6 0.91014 0.00264 0.00000 0.05081 0.05079 0.96094 D7 2.64466 0.00244 0.00000 0.06087 0.06092 2.70557 D8 0.71965 0.00086 0.00000 0.05852 0.05846 0.77811 D9 -1.41758 0.00080 0.00000 0.05893 0.05895 -1.35863 D10 -2.74078 0.00033 0.00000 0.03344 0.03338 -2.70740 D11 -0.92604 0.00090 0.00000 0.03318 0.03322 -0.89282 D12 1.33822 -0.00004 0.00000 0.03563 0.03565 1.37387 D13 -1.67087 -0.00144 0.00000 -0.04183 -0.04184 -1.71272 D14 2.76564 0.00163 0.00000 -0.03146 -0.03144 2.73420 D15 0.43579 -0.00084 0.00000 -0.03910 -0.03910 0.39668 D16 0.88418 0.00093 0.00000 -0.01884 -0.01883 0.86535 D17 2.71558 -0.00196 0.00000 -0.03406 -0.03407 2.68151 D18 -1.26199 0.00120 0.00000 -0.02642 -0.02641 -1.28840 D19 -1.30522 0.00256 0.00000 0.01345 0.01346 -1.29176 D20 3.13018 0.00146 0.00000 0.00621 0.00620 3.13639 D21 0.95608 0.00126 0.00000 -0.00407 -0.00407 0.95200 D22 0.81041 -0.00032 0.00000 0.00569 0.00564 0.81605 D23 2.68764 -0.00041 0.00000 0.00934 0.00936 2.69699 D24 -1.31866 0.00180 0.00000 0.01396 0.01400 -1.30466 D25 -1.82717 0.00220 0.00000 -0.02730 -0.02730 -1.85447 D26 2.59507 -0.00107 0.00000 -0.04830 -0.04831 2.54676 D27 0.26767 -0.00114 0.00000 -0.03215 -0.03214 0.23553 D28 1.86564 -0.00089 0.00000 -0.04415 -0.04414 1.82149 D29 -0.26331 -0.00100 0.00000 -0.04279 -0.04279 -0.30610 D30 -2.35328 0.00011 0.00000 -0.03036 -0.03037 -2.38365 D31 -2.28569 0.00038 0.00000 -0.01954 -0.01958 -2.30528 D32 -0.30781 -0.00005 0.00000 -0.02996 -0.02992 -0.33773 D33 1.87655 -0.00061 0.00000 -0.03385 -0.03385 1.84270 D34 -2.61810 0.00006 0.00000 -0.00732 -0.00734 -2.62544 D35 1.67669 -0.00034 0.00000 -0.00002 -0.00001 1.67668 D36 -0.48463 0.00016 0.00000 0.00267 0.00267 -0.48196 D37 -2.27895 0.00085 0.00000 0.00315 0.00312 -2.27583 D38 -0.04607 -0.00041 0.00000 -0.00688 -0.00688 -0.05295 D39 1.98269 0.00070 0.00000 0.00811 0.00818 1.99087 D40 2.40072 0.00029 0.00000 0.02875 0.02876 2.42949 D41 0.28965 0.00019 0.00000 0.01868 0.01869 0.30834 D42 -1.77223 0.00042 0.00000 0.02787 0.02783 -1.74440 D43 1.14519 0.00018 0.00000 0.00343 0.00353 1.14871 D44 -1.00613 0.00060 0.00000 0.01370 0.01374 -0.99239 D45 -3.07872 0.00038 0.00000 0.01032 0.01041 -3.06831 D46 -1.96529 0.00049 0.00000 0.07146 0.07140 -1.89389 D47 2.16658 0.00090 0.00000 0.08172 0.08161 2.24819 D48 0.09399 0.00068 0.00000 0.07834 0.07828 0.17227 D49 0.02512 0.00060 0.00000 0.05482 0.05508 0.08020 D50 -3.13089 0.00040 0.00000 0.05426 0.05457 -3.07632 D51 3.13557 0.00025 0.00000 -0.01348 -0.01358 3.12199 D52 -0.02044 0.00005 0.00000 -0.01404 -0.01409 -0.03453 D53 3.13255 -0.00034 0.00000 -0.05540 -0.05517 3.07738 D54 0.00360 -0.00059 0.00000 -0.07073 -0.07055 -0.06695 D55 0.02267 0.00000 0.00000 0.01386 0.01387 0.03654 D56 -3.10629 -0.00025 0.00000 -0.00147 -0.00151 -3.10780 D57 3.14087 -0.00045 0.00000 0.00334 0.00344 -3.13888 D58 0.01365 -0.00024 0.00000 0.00389 0.00394 0.01758 D59 0.00282 -0.00046 0.00000 -0.00999 -0.00994 -0.00712 D60 -3.12440 -0.00025 0.00000 -0.00944 -0.00944 -3.13384 D61 -3.13774 -0.00015 0.00000 -0.00652 -0.00655 3.13890 D62 -0.00649 0.00030 0.00000 0.00659 0.00658 0.00009 D63 0.00029 -0.00014 0.00000 0.00691 0.00693 0.00722 D64 3.13153 0.00031 0.00000 0.02003 0.02007 -3.13159 D65 1.12875 0.00037 0.00000 0.00715 0.00716 1.13591 D66 -3.09384 0.00055 0.00000 0.01255 0.01256 -3.08128 D67 -0.98466 0.00049 0.00000 0.01545 0.01546 -0.96920 D68 -3.02497 -0.00043 0.00000 -0.00005 -0.00006 -3.02502 D69 -0.96438 -0.00025 0.00000 0.00535 0.00535 -0.95903 D70 1.14481 -0.00031 0.00000 0.00825 0.00824 1.15305 D71 -0.90034 -0.00003 0.00000 -0.00033 -0.00033 -0.90067 D72 1.16025 0.00015 0.00000 0.00507 0.00508 1.16533 D73 -3.01375 0.00009 0.00000 0.00797 0.00797 -3.00578 D74 1.84212 0.00013 0.00000 -0.02321 -0.02317 1.81895 D75 -0.21215 0.00060 0.00000 -0.00684 -0.00679 -0.21894 D76 -2.31701 0.00051 0.00000 -0.01843 -0.01843 -2.33544 D77 -2.27041 -0.00108 0.00000 -0.04032 -0.04031 -2.31071 D78 1.95851 -0.00061 0.00000 -0.02395 -0.02393 1.93458 D79 -0.14635 -0.00070 0.00000 -0.03554 -0.03556 -0.18192 D80 -0.21067 -0.00091 0.00000 -0.04282 -0.04281 -0.25348 D81 -2.26493 -0.00044 0.00000 -0.02645 -0.02644 -2.29137 D82 1.91338 -0.00053 0.00000 -0.03804 -0.03807 1.87531 D83 -2.48702 0.00053 0.00000 -0.01337 -0.01337 -2.50039 D84 -0.40478 0.00005 0.00000 -0.02175 -0.02174 -0.42652 D85 1.65330 0.00039 0.00000 -0.01625 -0.01624 1.63706 D86 1.71678 -0.00069 0.00000 -0.02611 -0.02610 1.69068 D87 -2.48417 -0.00117 0.00000 -0.03448 -0.03447 -2.51864 D88 -0.42609 -0.00083 0.00000 -0.02898 -0.02897 -0.45506 D89 -0.40627 -0.00032 0.00000 -0.02951 -0.02951 -0.43578 D90 1.67597 -0.00080 0.00000 -0.03788 -0.03788 1.63809 D91 -2.54914 -0.00046 0.00000 -0.03238 -0.03238 -2.58152 D92 0.38877 -0.00016 0.00000 0.02479 0.02478 0.41355 D93 -1.65846 0.00002 0.00000 0.03212 0.03212 -1.62634 D94 2.56230 -0.00048 0.00000 0.02050 0.02050 2.58280 D95 2.41135 -0.00036 0.00000 0.01062 0.01064 2.42199 D96 0.36413 -0.00018 0.00000 0.01795 0.01797 0.38211 D97 -1.69830 -0.00068 0.00000 0.00633 0.00635 -1.69194 D98 -1.78407 0.00041 0.00000 0.03065 0.03066 -1.75342 D99 2.45189 0.00059 0.00000 0.03798 0.03800 2.48989 D100 0.38946 0.00009 0.00000 0.02637 0.02638 0.41584 D101 3.13648 0.00029 0.00000 0.00682 0.00679 -3.13991 D102 -0.03115 0.00056 0.00000 0.02101 0.02103 -0.01012 D103 0.00610 -0.00020 0.00000 -0.00739 -0.00742 -0.00133 D104 3.12165 0.00007 0.00000 0.00679 0.00682 3.12847 D105 -0.01479 0.00009 0.00000 -0.00211 -0.00207 -0.01685 D106 -3.12948 -0.00019 0.00000 -0.01679 -0.01679 3.13692 D107 3.11325 0.00036 0.00000 0.01435 0.01443 3.12768 D108 -0.00144 0.00008 0.00000 -0.00033 -0.00029 -0.00173 Item Value Threshold Converged? Maximum Force 0.011299 0.002500 NO RMS Force 0.001767 0.001667 NO Maximum Displacement 0.546047 0.010000 NO RMS Displacement 0.144079 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.882664 0.000000 3 P 2.765137 5.213466 0.000000 4 O 1.583527 1.700755 4.088835 0.000000 5 O 1.635070 3.744582 1.653023 2.564213 0.000000 6 O 4.016262 1.583951 6.531655 2.536676 4.975968 7 O 1.586341 4.055986 3.271682 2.485235 2.554829 8 O 3.162101 1.588805 5.576051 2.566415 4.400945 9 O 3.269252 5.277203 1.587252 4.586631 2.553064 10 O 4.069024 6.138230 1.591422 5.106094 2.554999 11 O 7.417975 6.525894 9.102345 6.129379 7.606979 12 O 6.492225 5.131585 7.986279 5.136956 6.424134 13 O 5.751502 4.267578 8.140850 4.275258 6.552240 14 O 1.498051 3.151492 3.127000 2.586617 2.559999 15 O 3.522949 1.472710 5.192915 2.612571 3.785058 16 O 3.106739 5.924780 1.487318 4.551442 2.554025 17 O 8.269272 6.037719 10.621465 6.696380 8.976529 18 O 11.401090 9.511271 14.025939 9.997174 12.479663 19 N 8.061714 6.479272 10.464951 6.611677 8.890149 20 N 9.667643 7.618186 12.202664 8.171641 10.601791 21 C 5.030003 2.643407 7.306354 3.462530 5.672828 22 C 6.974401 5.634405 9.223239 5.542912 7.652392 23 C 5.244106 3.565222 7.418509 3.699764 5.777206 24 C 7.391430 5.988847 9.355499 5.940492 7.765903 25 C 6.556778 4.858211 8.466410 5.052623 6.837143 26 C 8.562739 6.561971 11.009351 7.036323 9.391017 27 C 10.349276 8.532817 12.931080 8.931228 11.376787 28 C 8.748942 7.428052 11.189001 7.408714 9.682240 29 C 9.833747 8.376252 12.359284 8.497223 10.856452 30 H 2.127841 4.882125 2.794753 3.321470 2.590913 31 H 2.690798 2.146586 4.899767 2.634692 3.941043 32 H 4.576455 6.798175 2.139726 5.606734 3.108796 33 H 2.810346 4.665469 2.133605 4.114316 2.603657 34 H 7.130005 6.289328 8.609936 5.882367 7.130525 35 H 7.312954 5.807762 8.694277 5.966106 7.157750 36 H 10.167016 7.915052 12.701182 8.649175 11.087599 37 H 5.108805 2.680334 7.093099 3.629586 5.479139 38 H 5.959859 3.406175 8.321712 4.410212 6.704184 39 H 7.045844 6.135380 9.209203 5.751750 7.717134 40 H 4.491494 3.367797 6.500427 3.050365 4.881293 41 H 8.439847 6.864433 10.407692 6.958887 8.807941 42 H 7.190136 5.127380 9.151296 5.643835 7.508672 43 H 8.509707 7.542861 10.856772 7.276615 9.416126 44 H 10.468596 9.194226 12.988141 9.212894 11.538531 6 7 8 9 10 6 O 0.000000 7 O 4.783410 0.000000 8 O 2.447119 4.236209 0.000000 9 O 6.774011 4.174429 5.347178 0.000000 10 O 7.433535 4.597206 6.758299 2.468613 0.000000 11 O 5.558886 7.329449 7.803165 10.133307 9.380359 12 O 4.486785 6.953818 6.633882 8.768053 8.097954 13 O 2.903342 5.836300 5.165777 8.835095 8.890525 14 O 4.484263 2.648382 2.763378 2.883826 4.554782 15 O 2.625143 4.925846 2.660415 5.105828 5.799715 16 O 7.076523 2.864382 6.126162 2.659052 2.624125 17 O 4.547900 8.647007 6.866678 11.107252 11.238698 18 O 7.937301 11.363555 9.781852 14.535776 14.918785 19 N 4.974406 8.005658 7.213325 11.183381 11.190758 20 N 6.037710 9.801806 8.125308 12.711467 12.982617 21 C 1.452035 5.764319 3.805648 7.663649 7.969750 22 C 4.286001 6.910793 6.578681 10.037911 9.862665 23 C 2.447479 5.627645 4.802990 8.071257 8.000830 24 C 4.802669 7.486016 7.193419 10.206933 9.756631 25 C 3.818217 6.956078 6.192404 9.170324 8.821450 26 C 5.003805 8.734465 7.259186 11.573534 11.717869 27 C 6.954374 10.296142 8.912662 13.498723 13.788087 28 C 5.944897 8.477463 7.994557 11.962190 11.999437 29 C 6.845433 9.579645 8.791192 13.058395 13.228221 30 H 5.722145 0.988551 5.035919 3.845224 4.115837 31 H 3.294278 3.828838 0.986266 4.543258 6.172733 32 H 7.993396 4.806573 7.460256 3.271810 0.972483 33 H 6.170559 3.849813 4.521839 0.985859 3.309696 34 H 5.505099 7.163498 7.681000 9.640239 8.755929 35 H 5.176558 7.858986 7.317497 9.418021 8.695672 36 H 6.359861 10.428985 8.386641 13.114352 13.463572 37 H 2.091049 6.052905 4.031703 7.375298 7.586901 38 H 2.041078 6.667996 4.277805 8.596598 9.023895 39 H 4.904848 6.739587 7.033595 10.152011 9.860736 40 H 2.674125 4.799086 4.706929 7.284643 7.039126 41 H 5.606615 8.570355 8.041169 11.225101 10.770322 42 H 4.014133 7.735163 6.391826 9.713944 9.507174 43 H 6.166286 8.058873 8.124388 11.737393 11.665963 44 H 7.698352 10.081920 9.522272 13.724221 13.901837 11 12 13 14 15 11 O 0.000000 12 O 2.619757 0.000000 13 O 3.214554 3.534938 0.000000 14 O 8.697646 7.615705 6.694406 0.000000 15 O 6.901531 5.005409 5.122628 3.720571 0.000000 16 O 9.349423 8.630190 8.389150 3.555794 6.214423 17 O 4.350693 4.305575 2.993435 8.988327 6.497230 18 O 7.466845 8.546315 6.093178 11.985990 10.384602 19 N 3.582498 4.786745 2.353996 8.959447 7.287207 20 N 5.628892 6.348951 4.187172 10.323999 8.347135 21 C 4.614095 3.297049 2.405923 5.688036 3.072425 22 C 2.390743 3.607901 1.413040 8.015649 6.376890 23 C 3.154338 2.414897 1.428798 6.221474 4.082961 24 C 1.413775 2.465266 2.396532 8.514142 6.396001 25 C 2.430445 1.427950 2.385510 7.584219 5.038265 26 C 4.390590 4.990712 2.965930 9.317709 7.232210 27 C 6.281654 7.410361 4.926475 11.015470 9.406925 28 C 4.394451 6.009541 3.338982 9.640651 8.382281 29 C 5.651827 7.179322 4.488149 10.615588 9.355384 30 H 8.010814 7.638246 6.750690 2.994936 5.599396 31 H 8.401177 7.233013 5.908149 1.916169 3.005782 32 H 9.438996 8.353850 9.189206 5.218650 6.548035 33 H 9.972041 8.635993 8.384870 2.055788 4.645589 34 H 0.977461 1.944218 3.596150 8.430817 6.481560 35 H 3.143133 0.969445 4.298406 8.381419 5.507528 36 H 6.328312 6.746260 4.857899 10.734132 8.541354 37 H 4.976020 3.085111 3.352098 5.730110 2.539552 38 H 4.982665 3.863400 2.594757 6.485726 3.845392 39 H 2.343018 4.155753 2.062501 8.180764 6.966999 40 H 3.184438 2.427897 2.075195 5.635186 3.865096 41 H 2.076563 3.082254 3.231802 9.519338 7.201899 42 H 3.307295 2.088455 2.932664 8.073347 5.186989 43 H 4.206522 6.117403 3.470657 9.490713 8.552824 44 H 6.400724 8.115473 5.350052 11.247204 10.246281 16 17 18 19 20 16 O 0.000000 17 O 11.092410 0.000000 18 O 14.151516 4.570059 0.000000 19 N 10.633425 2.306321 4.060515 0.000000 20 N 12.475861 2.284626 2.286871 2.334117 0.000000 21 C 7.942660 3.486626 7.460370 4.290917 5.344752 22 C 9.411651 2.791831 5.528710 1.470261 3.693010 23 C 7.885331 3.304781 7.185243 3.460354 5.079690 24 C 9.700966 2.940893 6.405727 2.560487 4.396419 25 C 9.013302 2.947419 7.164942 3.466898 4.958324 26 C 11.326479 1.224037 3.590542 1.398982 1.378417 27 C 13.059170 3.619876 1.218446 2.845183 1.414717 28 C 11.191783 3.548762 3.576678 1.382969 2.676187 29 C 12.351738 4.070228 2.396076 2.407836 2.386376 30 H 2.026591 9.581205 12.307324 8.906644 10.755229 31 H 5.422194 7.790972 10.672715 8.027897 9.046831 32 H 2.655557 11.636569 15.244002 11.437971 13.337888 33 H 2.994275 10.617966 13.909597 10.714129 12.141679 34 H 8.962965 4.757018 8.267542 4.354907 6.312044 35 H 9.422375 4.476166 8.802784 5.259801 6.584174 36 H 13.061608 2.472564 2.482106 3.240765 1.014280 37 H 7.909505 4.102569 8.341682 5.176812 6.156917 38 H 8.942432 2.746670 6.660868 3.941233 4.550648 39 H 9.238889 3.839885 5.923212 2.054433 4.387656 40 H 6.930841 4.378941 8.109427 4.247601 6.074329 41 H 10.786690 2.716342 5.989242 2.622938 4.022399 42 H 9.792550 2.371949 6.867428 3.621684 4.592439 43 H 10.740628 4.384363 4.509018 2.081780 3.757915 44 H 12.873329 5.151739 2.704656 3.388827 3.377194 21 22 23 24 25 21 C 0.000000 22 C 3.556250 0.000000 23 C 1.517884 2.351000 0.000000 24 C 3.714197 1.546190 2.425026 0.000000 25 C 2.535525 2.440262 1.539746 1.550646 0.000000 26 C 4.171538 2.472723 3.755080 3.094696 3.591871 27 C 6.434739 4.313227 6.041844 5.232663 6.033329 28 C 5.481258 2.470961 4.626391 3.677769 4.760064 29 C 6.425805 3.734291 5.765999 4.848059 5.869965 30 H 6.668301 7.770310 6.497802 8.280772 7.761464 31 H 4.635727 7.312998 5.518703 7.913342 6.919784 32 H 8.483477 10.070543 8.354194 9.947095 9.126543 33 H 7.180956 9.651291 7.697628 9.931135 8.891652 34 H 4.512188 3.082932 3.132200 1.919290 2.296739 35 H 3.878798 4.241916 3.207393 2.920481 1.964258 36 H 5.621282 4.491787 5.575623 5.020368 5.380683 37 H 1.093976 4.365220 2.155216 4.180376 2.742595 38 H 1.091262 3.581261 2.148465 3.841599 2.830438 39 H 4.372911 1.094226 3.048473 2.145890 3.238495 40 H 2.157885 2.940637 1.098786 2.938257 2.158703 41 H 4.415485 2.200171 3.330137 1.097047 2.213426 42 H 2.589164 2.994756 2.184105 2.182847 1.090805 43 H 5.812354 2.584600 4.780542 3.825684 5.010622 44 H 7.383859 4.595886 6.684740 5.746252 6.844860 26 27 28 29 30 26 C 0.000000 27 C 2.517914 0.000000 28 C 2.418492 2.430066 0.000000 29 C 2.846244 1.455091 1.349411 0.000000 30 H 9.672911 11.232518 9.352366 10.472297 0.000000 31 H 8.160658 9.791864 8.762003 9.593880 4.503878 32 H 12.058694 14.090965 12.188377 13.447074 4.209096 33 H 11.059951 12.909762 11.471361 12.511180 3.691031 34 H 5.011381 7.085390 5.282021 6.540146 7.795317 35 H 5.281647 7.717736 6.522489 7.614646 8.526935 36 H 2.029015 2.072494 3.690391 3.306696 11.395635 37 H 4.967331 7.334647 6.433857 7.390524 6.882130 38 H 3.509095 5.716981 5.149855 5.918816 7.602962 39 H 3.338213 4.715317 2.465929 3.815167 7.539762 40 H 4.750114 6.939639 5.273746 6.500833 5.606193 41 H 2.867407 4.890400 3.703179 4.681400 9.373944 42 H 3.314641 5.825207 4.995068 5.928577 8.572378 43 H 3.359376 3.432563 1.084522 2.131638 8.877879 44 H 3.927751 2.187243 2.125486 1.081586 10.943389 31 32 33 34 35 31 H 0.000000 32 H 6.892435 0.000000 33 H 3.661755 4.100919 0.000000 34 H 8.233357 8.819119 9.546452 0.000000 35 H 7.941206 8.967250 9.312784 2.461056 0.000000 36 H 9.341352 13.872102 12.523191 6.929539 6.875637 37 H 4.780299 8.149877 6.967897 4.668269 3.513228 38 H 5.202691 9.558015 8.053992 5.017758 4.291555 39 H 7.676367 9.972470 9.805315 3.159555 4.859296 40 H 5.261720 7.336044 6.993766 2.983548 3.359839 41 H 8.813328 10.969135 10.941178 2.591975 3.223255 42 H 7.198621 9.886463 9.388063 3.217656 2.183997 43 H 8.806742 11.778437 11.290343 5.126375 6.721308 44 H 10.282390 14.079529 13.170764 7.327296 8.581124 36 37 38 39 40 36 H 0.000000 37 H 6.336980 0.000000 38 H 4.702876 1.793909 0.000000 39 H 5.285298 5.180989 4.537299 0.000000 40 H 6.628652 2.534132 3.057281 3.310686 0.000000 41 H 4.562296 4.827992 4.321785 2.821087 3.971301 42 H 4.823737 2.680869 2.520404 3.961955 3.021699 43 H 4.771621 6.764917 5.669693 2.105182 5.220100 44 H 4.220041 8.375665 6.916629 4.476918 7.340646 41 42 43 44 41 H 0.000000 42 H 2.381887 0.000000 43 H 4.033454 5.455145 0.000000 44 H 5.601441 6.968065 2.488330 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.439982 -0.682514 0.665016 2 15 0 -1.382536 -1.287963 -1.261146 3 15 0 -5.896670 0.582011 0.557102 4 8 0 -1.971606 -0.472963 0.110474 5 8 0 -4.299377 0.602308 0.131982 6 8 0 0.176452 -1.264846 -0.981997 7 8 0 -3.276842 -0.446511 2.225198 8 8 0 -1.725057 -2.804426 -0.933547 9 8 0 -6.530714 -0.523843 -0.388649 10 8 0 -6.476532 1.923800 -0.072172 11 8 0 2.762900 3.385542 0.625915 12 8 0 1.405043 3.008465 -1.582515 13 8 0 2.235117 0.220887 0.426508 14 8 0 -4.094095 -1.948465 0.202783 15 8 0 -1.881085 -0.655470 -2.494141 16 8 0 -5.995895 0.433690 2.033675 17 8 0 4.505906 0.022180 -1.513772 18 8 0 7.878063 -2.052142 0.769031 19 7 0 4.561945 0.291165 0.776125 20 7 0 6.171974 -0.991723 -0.323925 21 6 0 1.032377 -0.267413 -1.599188 22 6 0 3.311165 1.063918 0.784422 23 6 0 1.427929 0.803230 -0.598571 24 6 0 3.272359 2.307447 -0.133639 25 6 0 2.266203 1.919643 -1.247983 26 6 0 5.038607 -0.215465 -0.437658 27 6 0 6.886306 -1.348288 0.843986 28 6 0 5.186277 -0.025473 1.968833 29 6 0 6.295045 -0.790218 2.050741 30 1 0 -4.143565 -0.158798 2.603676 31 1 0 -2.665767 -2.897427 -0.652232 32 1 0 -6.642226 2.586665 0.619838 33 1 0 -5.964807 -1.331094 -0.385055 34 1 0 2.075994 3.795176 0.063964 35 1 0 1.771303 3.464451 -2.355661 36 1 0 6.531940 -1.359494 -1.197958 37 1 0 0.514995 0.184894 -2.450373 38 1 0 1.920754 -0.803965 -1.936460 39 1 0 3.188460 1.411796 1.814594 40 1 0 0.530059 1.252554 -0.152177 41 1 0 4.265990 2.544216 -0.533828 42 1 0 2.798728 1.550985 -2.125688 43 1 0 4.713613 0.394894 2.849780 44 1 0 6.759100 -1.013888 3.001768 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3007615 0.0522197 0.0504934 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3702.7804172363 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17419193 A.U. after 13 cycles Convg = 0.4220D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001647291 RMS 0.000289856 Step number 52 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 3.29D-01 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00106 0.00268 0.00332 0.00410 0.00462 Eigenvalues --- 0.00579 0.00768 0.01063 0.01211 0.01371 Eigenvalues --- 0.01665 0.02384 0.02563 0.02606 0.02642 Eigenvalues --- 0.02713 0.02803 0.02869 0.02964 0.03406 Eigenvalues --- 0.03615 0.04219 0.04246 0.04657 0.04872 Eigenvalues --- 0.05256 0.05315 0.05356 0.05364 0.05539 Eigenvalues --- 0.05744 0.05765 0.06052 0.06627 0.06843 Eigenvalues --- 0.07192 0.07726 0.08315 0.08845 0.11367 Eigenvalues --- 0.12008 0.13526 0.14141 0.14391 0.14757 Eigenvalues --- 0.14863 0.15338 0.15629 0.15702 0.15962 Eigenvalues --- 0.15975 0.16005 0.16031 0.16099 0.16208 Eigenvalues --- 0.16526 0.16613 0.17151 0.17421 0.17471 Eigenvalues --- 0.18488 0.19058 0.19211 0.20655 0.21299 Eigenvalues --- 0.21663 0.21739 0.22274 0.22451 0.22561 Eigenvalues --- 0.23077 0.23637 0.23904 0.24720 0.24941 Eigenvalues --- 0.25253 0.25860 0.26829 0.28055 0.28372 Eigenvalues --- 0.29770 0.32170 0.33690 0.33833 0.34072 Eigenvalues --- 0.34325 0.34398 0.34907 0.36187 0.37533 Eigenvalues --- 0.38600 0.40548 0.41880 0.42576 0.46749 Eigenvalues --- 0.48494 0.48850 0.49306 0.51045 0.51321 Eigenvalues --- 0.51570 0.52655 0.54167 0.55380 0.58547 Eigenvalues --- 0.60967 0.61417 0.62251 0.64881 0.67712 Eigenvalues --- 0.77009 0.77663 0.78468 0.80138 0.89912 Eigenvalues --- 0.91799 0.93840 0.94507 0.95348 0.96848 Eigenvalues --- 0.98459 0.98609 0.99964 1.00469 1.01450 Eigenvalues --- 1.033701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.19944 -0.19944 Cosine: 0.951 > 0.500 Length: 1.052 GDIIS step was calculated using 2 of the last 52 vectors. Iteration 1 RMS(Cart)= 0.16643765 RMS(Int)= 0.00293732 Iteration 2 RMS(Cart)= 0.00978626 RMS(Int)= 0.00003406 Iteration 3 RMS(Cart)= 0.00001740 RMS(Int)= 0.00003356 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003356 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99243 0.00063 0.00334 0.00055 0.00388 2.99631 R2 3.08983 -0.00133 0.00101 0.00066 0.00167 3.09150 R3 2.99775 -0.00051 -0.00313 -0.00106 -0.00419 2.99356 R4 2.83091 0.00026 -0.00051 0.00000 -0.00051 2.83040 R5 3.21396 -0.00057 -0.00347 -0.00312 -0.00659 3.20738 R6 2.99323 0.00023 0.00340 0.00050 0.00390 2.99713 R7 3.00241 0.00008 0.00079 0.00016 0.00095 3.00335 R8 2.78302 0.00011 0.00047 -0.00041 0.00006 2.78308 R9 3.12376 0.00007 -0.00629 -0.00113 -0.00742 3.11634 R10 2.99947 -0.00048 -0.00055 0.00054 -0.00001 2.99946 R11 3.00735 -0.00035 -0.00081 -0.00068 -0.00149 3.00586 R12 2.81062 0.00018 0.00116 -0.00006 0.00109 2.81172 R13 2.74395 0.00009 -0.00038 -0.00141 -0.00179 2.74216 R14 1.86809 0.00006 0.00331 -0.00088 0.00243 1.87052 R15 1.86377 0.00062 0.00487 -0.00146 0.00341 1.86718 R16 1.86300 -0.00021 -0.00387 0.00037 -0.00350 1.85950 R17 1.83773 -0.00005 -0.00019 -0.00014 -0.00033 1.83740 R18 2.67165 0.00006 0.00086 -0.00062 0.00024 2.67189 R19 1.84713 -0.00003 -0.00037 -0.00007 -0.00044 1.84669 R20 2.69843 0.00035 0.00206 0.00004 0.00209 2.70053 R21 1.83199 -0.00004 -0.00015 -0.00013 -0.00028 1.83170 R22 2.67026 0.00024 -0.00040 0.00153 0.00115 2.67141 R23 2.70004 0.00006 0.00226 -0.00082 0.00144 2.70148 R24 2.31309 0.00033 0.00060 -0.00020 0.00040 2.31350 R25 2.30253 0.00009 0.00010 0.00012 0.00023 2.30276 R26 2.77839 0.00009 0.00269 0.00008 0.00277 2.78116 R27 2.64369 -0.00039 -0.00140 0.00006 -0.00132 2.64237 R28 2.61343 -0.00020 -0.00044 0.00063 0.00022 2.61365 R29 2.60483 0.00010 0.00026 0.00017 0.00043 2.60526 R30 2.67343 0.00009 -0.00017 0.00012 -0.00007 2.67335 R31 1.91671 -0.00002 -0.00014 0.00015 0.00001 1.91672 R32 2.86839 -0.00020 -0.00097 0.00058 -0.00039 2.86800 R33 2.06731 0.00005 -0.00014 0.00075 0.00062 2.06793 R34 2.06219 0.00006 0.00098 -0.00084 0.00014 2.06233 R35 2.92188 0.00007 -0.00147 0.00087 -0.00058 2.92130 R36 2.06779 -0.00008 0.00029 -0.00064 -0.00035 2.06744 R37 2.90970 -0.00010 -0.00187 0.00002 -0.00188 2.90782 R38 2.07640 -0.00002 -0.00033 0.00031 -0.00002 2.07638 R39 2.93030 0.00048 -0.00003 0.00044 0.00040 2.93070 R40 2.07312 -0.00014 -0.00095 0.00042 -0.00053 2.07259 R41 2.06132 0.00005 -0.00002 -0.00046 -0.00047 2.06085 R42 2.74972 -0.00006 -0.00023 -0.00004 -0.00029 2.74943 R43 2.55002 0.00010 -0.00009 0.00019 0.00010 2.55012 R44 2.04945 0.00001 -0.00001 0.00010 0.00010 2.04954 R45 2.04390 0.00001 -0.00005 0.00022 0.00016 2.04406 A1 1.84339 0.00048 0.00196 -0.00141 0.00054 1.84394 A2 1.80223 -0.00006 -0.00113 -0.00199 -0.00311 1.79912 A3 1.99179 0.00018 -0.00099 0.00298 0.00199 1.99377 A4 1.83151 -0.00080 -0.00345 0.00167 -0.00177 1.82975 A5 1.91129 0.00017 0.00068 -0.00388 -0.00320 1.90809 A6 2.06473 0.00001 0.00268 0.00232 0.00500 2.06973 A7 1.76377 -0.00068 -0.00279 0.00191 -0.00088 1.76289 A8 1.78894 0.00004 -0.00158 0.00415 0.00257 1.79152 A9 1.93066 0.00034 0.00201 -0.00041 0.00160 1.93226 A10 1.76173 0.00020 0.00111 -0.00370 -0.00260 1.75914 A11 2.06516 0.00010 0.00017 -0.00101 -0.00085 2.06431 A12 2.10548 -0.00011 0.00027 0.00001 0.00027 2.10575 A13 1.81451 0.00035 0.00396 -0.00313 0.00084 1.81535 A14 1.81320 0.00005 -0.00049 0.00054 0.00005 1.81325 A15 1.89759 -0.00069 -0.00175 0.00365 0.00191 1.89950 A16 1.77856 -0.00005 0.00029 -0.00063 -0.00034 1.77821 A17 2.08910 0.00017 -0.00413 0.00052 -0.00360 2.08551 A18 2.04018 0.00020 0.00277 -0.00133 0.00144 2.04162 A19 2.14145 0.00087 0.00111 0.00758 0.00869 2.15014 A20 1.99807 -0.00165 -0.00160 -0.00236 -0.00395 1.99412 A21 2.11214 0.00027 0.00437 -0.00471 -0.00034 2.11181 A22 1.90676 -0.00055 0.00082 -0.00602 -0.00520 1.90156 A23 1.93311 -0.00017 0.00026 0.00133 0.00159 1.93470 A24 1.91667 -0.00019 0.00290 -0.00250 0.00040 1.91707 A25 1.93415 0.00024 0.00378 0.00131 0.00510 1.93924 A26 1.83790 0.00023 0.00016 -0.00028 -0.00011 1.83779 A27 1.89404 -0.00001 -0.00085 0.00031 -0.00055 1.89349 A28 1.94848 -0.00008 -0.00106 -0.00216 -0.00328 1.94520 A29 2.07726 -0.00037 0.00089 -0.00009 0.00051 2.07778 A30 2.09384 0.00020 -0.00210 -0.00024 -0.00261 2.09124 A31 2.10776 0.00017 0.00044 -0.00070 -0.00041 2.10735 A32 2.24621 -0.00004 -0.00054 0.00059 0.00004 2.24625 A33 2.00965 0.00003 0.00007 -0.00019 -0.00013 2.00952 A34 2.02729 0.00001 0.00046 -0.00044 0.00001 2.02730 A35 1.93685 -0.00003 -0.00058 0.00812 0.00755 1.94439 A36 1.91341 0.00001 -0.00124 -0.00106 -0.00231 1.91110 A37 1.84782 -0.00008 0.00031 -0.00618 -0.00588 1.84194 A38 1.92253 -0.00011 0.00076 -0.00204 -0.00129 1.92125 A39 1.91602 0.00032 0.00240 0.00006 0.00246 1.91848 A40 1.92605 -0.00012 -0.00168 0.00103 -0.00067 1.92538 A41 1.91010 0.00008 -0.00252 0.00355 0.00102 1.91113 A42 1.88632 0.00015 0.00020 -0.00047 -0.00030 1.88602 A43 1.92063 -0.00004 0.00269 -0.00215 0.00055 1.92118 A44 2.02718 -0.00026 -0.00031 0.00248 0.00218 2.02936 A45 1.84191 0.00006 -0.00092 -0.00224 -0.00316 1.83875 A46 1.87601 0.00001 0.00120 -0.00156 -0.00037 1.87564 A47 1.90995 0.00011 0.00190 -0.00039 0.00153 1.91148 A48 1.86559 0.00001 -0.00065 -0.00087 -0.00161 1.86398 A49 1.91436 0.00000 -0.00235 0.00080 -0.00153 1.91282 A50 1.95548 -0.00003 0.00110 0.00130 0.00243 1.95791 A51 1.92123 -0.00012 0.00006 0.00033 0.00038 1.92162 A52 1.89623 0.00003 -0.00015 -0.00119 -0.00135 1.89488 A53 1.87899 0.00010 -0.00152 -0.00049 -0.00201 1.87698 A54 1.92088 0.00023 -0.00223 0.00055 -0.00168 1.91920 A55 1.93669 -0.00021 0.00002 0.00059 0.00062 1.93731 A56 1.81506 -0.00027 -0.00009 -0.00203 -0.00219 1.81286 A57 1.94705 0.00010 0.00309 0.00007 0.00318 1.95023 A58 1.96008 0.00004 0.00064 0.00110 0.00175 1.96183 A59 1.90006 -0.00023 -0.00063 0.00098 0.00039 1.90045 A60 1.94870 0.00015 -0.00099 0.00220 0.00123 1.94993 A61 1.94294 -0.00009 -0.00029 -0.00026 -0.00057 1.94237 A62 1.80441 0.00010 -0.00046 -0.00303 -0.00359 1.80082 A63 1.93918 0.00009 0.00208 0.00085 0.00295 1.94213 A64 1.92409 -0.00001 0.00031 -0.00085 -0.00051 1.92358 A65 2.14620 -0.00018 -0.00004 0.00020 0.00013 2.14633 A66 2.14088 0.00021 -0.00014 -0.00012 -0.00029 2.14059 A67 1.99600 -0.00003 0.00018 -0.00009 0.00015 1.99615 A68 2.10110 0.00004 0.00007 0.00021 0.00028 2.10139 A69 2.21844 -0.00002 -0.00028 0.00018 -0.00009 2.21835 A70 1.96364 -0.00003 0.00022 -0.00037 -0.00019 1.96345 A71 2.15680 -0.00003 -0.00028 0.00058 0.00036 2.15716 A72 1.99879 -0.00000 0.00032 -0.00056 -0.00028 1.99851 A73 2.12759 0.00003 -0.00003 -0.00003 -0.00010 2.12749 A74 2.09543 -0.00004 -0.00008 -0.00016 -0.00023 2.09520 A75 2.06641 0.00000 0.00022 -0.00025 -0.00004 2.06637 A76 2.12129 0.00004 -0.00009 0.00041 0.00030 2.12159 D1 -1.75726 -0.00064 -0.00478 -0.00569 -0.01047 -1.76773 D2 2.60729 0.00009 -0.00127 -0.00627 -0.00754 2.59975 D3 0.34304 0.00001 -0.00318 -0.00973 -0.01291 0.33013 D4 3.11317 0.00137 0.01050 0.01597 0.02648 3.13965 D5 -1.27235 0.00117 0.00868 0.01389 0.02257 -1.24978 D6 0.96094 0.00077 0.01013 0.01544 0.02557 0.98651 D7 2.70557 0.00039 0.01215 0.02665 0.03881 2.74438 D8 0.77811 0.00017 0.01166 0.02834 0.03998 0.81809 D9 -1.35863 0.00058 0.01176 0.03056 0.04233 -1.31630 D10 -2.70740 -0.00008 0.00666 0.02231 0.02896 -2.67844 D11 -0.89282 -0.00005 0.00663 0.02000 0.02663 -0.86618 D12 1.37387 0.00005 0.00711 0.02256 0.02968 1.40355 D13 -1.71272 -0.00033 -0.00834 0.02363 0.01528 -1.69743 D14 2.73420 -0.00025 -0.00627 0.01973 0.01346 2.74766 D15 0.39668 -0.00035 -0.00780 0.02398 0.01618 0.41286 D16 0.86535 0.00040 -0.00376 -0.01716 -0.02091 0.84443 D17 2.68151 -0.00026 -0.00680 -0.01511 -0.02191 2.65960 D18 -1.28840 -0.00002 -0.00527 -0.02017 -0.02544 -1.31384 D19 -1.29176 0.00017 0.00269 -0.02282 -0.02013 -1.31189 D20 3.13639 0.00009 0.00124 -0.02129 -0.02006 3.11633 D21 0.95200 0.00020 -0.00081 -0.02202 -0.02283 0.92917 D22 0.81605 -0.00022 0.00112 -0.00044 0.00068 0.81672 D23 2.69699 -0.00008 0.00187 -0.00100 0.00087 2.69786 D24 -1.30466 0.00029 0.00279 -0.00302 -0.00022 -1.30488 D25 -1.85447 0.00052 -0.00544 -0.01684 -0.02228 -1.87675 D26 2.54676 0.00014 -0.00964 -0.01344 -0.02308 2.52367 D27 0.23553 -0.00020 -0.00641 -0.01260 -0.01901 0.21652 D28 1.82149 -0.00059 -0.00880 -0.11572 -0.12451 1.69698 D29 -0.30610 -0.00045 -0.00853 -0.11779 -0.12631 -0.43241 D30 -2.38365 -0.00026 -0.00606 -0.11495 -0.12103 -2.50468 D31 -2.30528 -0.00006 -0.00391 -0.03842 -0.04231 -2.34758 D32 -0.33773 -0.00020 -0.00597 -0.04079 -0.04678 -0.38451 D33 1.84270 -0.00013 -0.00675 -0.03855 -0.04530 1.79741 D34 -2.62544 0.00004 -0.00146 0.01644 0.01494 -2.61050 D35 1.67668 -0.00002 -0.00000 0.01833 0.01837 1.69505 D36 -0.48196 -0.00006 0.00053 0.01802 0.01855 -0.46341 D37 -2.27583 0.00029 0.00062 -0.00632 -0.00570 -2.28152 D38 -0.05295 0.00012 -0.00137 -0.00111 -0.00247 -0.05542 D39 1.99087 0.00020 0.00163 -0.00444 -0.00279 1.98808 D40 2.42949 0.00007 0.00574 0.01253 0.01827 2.44776 D41 0.30834 0.00003 0.00373 0.01171 0.01543 0.32377 D42 -1.74440 -0.00001 0.00555 0.01319 0.01874 -1.72566 D43 1.14871 0.00008 0.00070 0.00172 0.00244 1.15115 D44 -0.99239 0.00000 0.00274 -0.00235 0.00041 -0.99198 D45 -3.06831 0.00010 0.00208 -0.00025 0.00185 -3.06645 D46 -1.89389 0.00013 0.01424 0.01353 0.02774 -1.86615 D47 2.24819 0.00006 0.01628 0.00946 0.02571 2.27391 D48 0.17227 0.00016 0.01561 0.01156 0.02716 0.19943 D49 0.08020 0.00008 0.01098 0.00674 0.01780 0.09799 D50 -3.07632 0.00008 0.01088 0.00615 0.01712 -3.05920 D51 3.12199 0.00002 -0.00271 -0.00514 -0.00788 3.11411 D52 -0.03453 0.00003 -0.00281 -0.00574 -0.00856 -0.04308 D53 3.07738 -0.00006 -0.01100 -0.00787 -0.01881 3.05858 D54 -0.06695 -0.00013 -0.01407 -0.00948 -0.02349 -0.09045 D55 0.03654 0.00002 0.00277 0.00412 0.00689 0.04342 D56 -3.10780 -0.00004 -0.00030 0.00251 0.00220 -3.10560 D57 -3.13888 -0.00005 0.00069 0.00639 0.00710 -3.13178 D58 0.01758 -0.00005 0.00078 0.00698 0.00778 0.02536 D59 -0.00712 -0.00004 -0.00198 0.00186 -0.00010 -0.00722 D60 -3.13384 -0.00004 -0.00188 0.00245 0.00057 -3.13327 D61 3.13890 0.00008 -0.00131 0.00127 -0.00004 3.13886 D62 0.00009 0.00002 0.00131 -0.00549 -0.00418 -0.00410 D63 0.00722 0.00007 0.00138 0.00583 0.00722 0.01445 D64 -3.13159 0.00001 0.00400 -0.00093 0.00308 -3.12851 D65 1.13591 0.00005 0.00143 0.00143 0.00288 1.13879 D66 -3.08128 0.00012 0.00251 0.00090 0.00339 -3.07789 D67 -0.96920 0.00005 0.00308 0.00049 0.00357 -0.96563 D68 -3.02502 -0.00003 -0.00001 0.00413 0.00413 -3.02089 D69 -0.95903 0.00004 0.00107 0.00359 0.00464 -0.95439 D70 1.15305 -0.00003 0.00164 0.00318 0.00482 1.15787 D71 -0.90067 -0.00004 -0.00007 0.00413 0.00407 -0.89659 D72 1.16533 0.00003 0.00101 0.00359 0.00458 1.16991 D73 -3.00578 -0.00004 0.00159 0.00318 0.00476 -3.00102 D74 1.81895 0.00003 -0.00462 -0.01013 -0.01474 1.80421 D75 -0.21894 -0.00015 -0.00135 -0.00956 -0.01090 -0.22984 D76 -2.33544 -0.00010 -0.00367 -0.00967 -0.01334 -2.34878 D77 -2.31071 0.00007 -0.00804 -0.00403 -0.01207 -2.32278 D78 1.93458 -0.00011 -0.00477 -0.00347 -0.00823 1.92635 D79 -0.18192 -0.00006 -0.00709 -0.00358 -0.01067 -0.19259 D80 -0.25348 -0.00001 -0.00854 -0.00648 -0.01502 -0.26850 D81 -2.29137 -0.00019 -0.00527 -0.00592 -0.01118 -2.30255 D82 1.87531 -0.00014 -0.00759 -0.00603 -0.01362 1.86169 D83 -2.50039 -0.00029 -0.00267 -0.01853 -0.02119 -2.52158 D84 -0.42652 -0.00017 -0.00434 -0.01713 -0.02146 -0.44798 D85 1.63706 -0.00008 -0.00324 -0.01944 -0.02268 1.61438 D86 1.69068 -0.00042 -0.00521 -0.01825 -0.02345 1.66723 D87 -2.51864 -0.00030 -0.00688 -0.01685 -0.02372 -2.54236 D88 -0.45506 -0.00021 -0.00578 -0.01915 -0.02494 -0.48000 D89 -0.43578 -0.00026 -0.00589 -0.01869 -0.02458 -0.46035 D90 1.63809 -0.00014 -0.00756 -0.01729 -0.02485 1.61324 D91 -2.58152 -0.00005 -0.00646 -0.01960 -0.02607 -2.60759 D92 0.41355 -0.00005 0.00494 0.01731 0.02224 0.43579 D93 -1.62634 0.00010 0.00641 0.01684 0.02324 -1.60310 D94 2.58280 -0.00006 0.00409 0.01792 0.02202 2.60482 D95 2.42199 0.00003 0.00212 0.01593 0.01804 2.44003 D96 0.38211 0.00018 0.00358 0.01546 0.01904 0.40115 D97 -1.69194 0.00002 0.00127 0.01655 0.01782 -1.67412 D98 -1.75342 0.00002 0.00611 0.01533 0.02143 -1.73198 D99 2.48989 0.00016 0.00758 0.01486 0.02243 2.51232 D100 0.41584 0.00000 0.00526 0.01595 0.02121 0.43705 D101 -3.13991 -0.00004 0.00136 -0.00448 -0.00313 3.14014 D102 -0.01012 -0.00000 0.00419 -0.00397 0.00023 -0.00988 D103 -0.00133 0.00003 -0.00148 0.00284 0.00135 0.00002 D104 3.12847 0.00006 0.00136 0.00335 0.00471 3.13318 D105 -0.01685 -0.00005 -0.00041 -0.00257 -0.00297 -0.01982 D106 3.13692 -0.00008 -0.00335 -0.00309 -0.00644 3.13048 D107 3.12768 0.00002 0.00288 -0.00085 0.00206 3.12974 D108 -0.00173 -0.00002 -0.00006 -0.00137 -0.00142 -0.00315 Item Value Threshold Converged? Maximum Force 0.001647 0.002500 YES RMS Force 0.000290 0.001667 YES Maximum Displacement 0.653161 0.010000 NO RMS Displacement 0.170098 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.888162 0.000000 3 P 2.759051 5.232485 0.000000 4 O 1.585581 1.697270 4.086143 0.000000 5 O 1.635954 3.756727 1.649096 2.567075 0.000000 6 O 4.013296 1.586013 6.541166 2.534558 4.988818 7 O 1.584124 4.050877 3.247412 2.482046 2.552059 8 O 3.160225 1.589307 5.581137 2.566663 4.399278 9 O 3.277132 5.325958 1.587247 4.605107 2.550763 10 O 4.064485 6.165608 1.590632 5.105829 2.551306 11 O 7.182283 6.399047 8.757230 5.937596 7.302230 12 O 6.448076 5.060397 7.920096 5.094649 6.364908 13 O 5.580355 4.209028 7.927046 4.124876 6.361150 14 O 1.497781 3.163362 3.131245 2.589798 2.557634 15 O 3.545999 1.472743 5.247774 2.611069 3.817995 16 O 3.088967 5.920868 1.487897 4.531945 2.552945 17 O 8.215256 6.093430 10.561951 6.650809 8.929510 18 O 11.211178 9.521883 13.790621 9.849763 12.287184 19 N 7.870162 6.454197 10.209447 6.458433 8.673106 20 N 9.532293 7.647110 12.039805 8.062905 10.467262 21 C 5.023862 2.644163 7.320054 3.450785 5.687848 22 C 6.768045 5.569984 8.945153 5.372594 7.409388 23 C 5.147492 3.505827 7.299420 3.608138 5.668235 24 C 7.222534 5.920362 9.120330 5.799574 7.559434 25 C 6.478549 4.811569 8.367470 4.980642 6.749173 26 C 8.439660 6.584146 10.856562 6.935989 9.263362 27 C 10.152797 8.531700 12.683833 8.777397 11.172446 28 C 8.488449 7.372270 10.839870 7.205560 9.388316 29 C 9.576811 8.335052 12.020245 8.298975 10.574768 30 H 2.123136 4.880595 2.768113 3.325079 2.599313 31 H 2.681392 2.149428 4.897943 2.629076 3.929744 32 H 4.577555 6.826296 2.142325 5.611067 3.117796 33 H 2.824720 4.717670 2.132553 4.139802 2.602636 34 H 6.965698 6.185788 8.344771 5.751858 6.897243 35 H 7.295723 5.748168 8.678756 5.942847 7.143595 36 H 10.072680 7.971008 12.600287 8.571739 11.005848 37 H 5.177687 2.701687 7.204035 3.685194 5.585589 38 H 5.947780 3.436107 8.342374 4.390840 6.724189 39 H 6.780064 6.041704 8.835792 5.541118 7.393396 40 H 4.377442 3.270334 6.341357 2.944426 4.730469 41 H 8.287940 6.823754 10.193443 6.835279 8.623999 42 H 7.160516 5.126402 9.132894 5.611503 7.494374 43 H 8.201053 7.455852 10.430913 7.040052 9.057743 44 H 10.175105 9.137540 12.592980 8.990998 11.213177 6 7 8 9 10 6 O 0.000000 7 O 4.761952 0.000000 8 O 2.446468 4.234683 0.000000 9 O 6.814840 4.164210 5.377983 0.000000 10 O 7.457051 4.570049 6.769884 2.467651 0.000000 11 O 5.540601 7.082948 7.726457 9.838809 8.991446 12 O 4.480033 6.933476 6.580974 8.706256 8.024746 13 O 2.914045 5.617093 5.158801 8.685961 8.670089 14 O 4.484274 2.650171 2.762868 2.902258 4.560797 15 O 2.626299 4.935102 2.661086 5.194783 5.864843 16 O 7.053436 2.824056 6.112586 2.656764 2.625089 17 O 4.602879 8.504621 6.959488 11.137438 11.188483 18 O 7.949410 11.032720 9.851166 14.425870 14.687774 19 N 5.000410 7.721783 7.247674 11.022083 10.922955 20 N 6.067898 9.547568 8.207152 12.659890 12.825603 21 C 1.451090 5.730467 3.806898 7.714257 8.001520 22 C 4.298242 6.643510 6.570987 9.835922 9.565840 23 C 2.452862 5.518697 4.778809 7.990822 7.879951 24 C 4.809664 7.280496 7.170615 10.032231 9.500344 25 C 3.821654 6.860401 6.171616 9.109673 8.720886 26 C 5.041827 8.511724 7.331381 11.518967 11.566762 27 C 6.967137 9.969035 8.970546 13.369089 13.541150 28 C 5.949341 8.107299 8.003457 11.716108 11.633277 29 C 6.847019 9.196260 8.813876 12.832181 12.878056 30 H 5.707345 0.989837 5.022832 3.815086 4.094177 31 H 3.292046 3.823294 0.988070 4.565801 6.175767 32 H 8.016145 4.783505 7.472940 3.267165 0.972309 33 H 6.214149 3.851191 4.557394 0.984004 3.307405 34 H 5.507676 7.016963 7.620429 9.404665 8.443991 35 H 5.162109 7.858962 7.265164 9.403802 8.686189 36 H 6.395593 10.212073 8.490036 13.128349 13.376951 37 H 2.088818 6.103929 4.026105 7.505326 7.725066 38 H 2.035923 6.600624 4.306545 8.674046 9.070586 39 H 4.911024 6.412223 7.003482 9.857923 9.455010 40 H 2.680277 4.713468 4.653790 7.146403 6.865427 41 H 5.627680 8.365275 8.045075 11.081344 10.537278 42 H 4.023994 7.665661 6.401923 9.743223 9.504352 43 H 6.162221 7.644655 8.105241 11.411823 11.212694 44 H 7.692073 9.654152 9.531720 13.445504 13.490923 11 12 13 14 15 11 O 0.000000 12 O 2.626042 0.000000 13 O 3.204950 3.541614 0.000000 14 O 8.494268 7.559535 6.570994 0.000000 15 O 6.710325 4.863657 5.045174 3.755830 0.000000 16 O 8.990909 8.570890 8.129720 3.550385 6.247532 17 O 4.348703 4.291280 3.006650 8.993362 6.574752 18 O 7.490165 8.546648 6.081341 11.882866 10.434807 19 N 3.587842 4.788240 2.356549 8.836589 7.257862 20 N 5.642507 6.344159 4.184120 10.266127 8.407640 21 C 4.598819 3.285762 2.407665 5.690667 3.075858 22 C 2.388832 3.614257 1.413649 7.865208 6.287016 23 C 3.134447 2.415290 1.429562 6.144636 3.989893 24 C 1.413901 2.467371 2.396496 8.384465 6.289966 25 C 2.429298 1.429057 2.383879 7.522509 4.957665 26 C 4.396368 4.984409 2.969891 9.263078 7.271341 27 C 6.302803 7.411348 4.915262 10.901507 9.435087 28 C 4.410834 6.016839 3.327249 9.455747 8.323931 29 C 5.674022 7.185746 4.473385 10.439351 9.326524 30 H 7.758815 7.639123 6.533717 2.976992 5.619709 31 H 8.279733 7.170368 5.863206 1.909386 3.018109 32 H 9.035015 8.298819 8.950969 5.227370 6.612353 33 H 9.720590 8.581212 8.264664 2.080199 4.732348 34 H 0.977228 1.957680 3.610446 8.280260 6.296545 35 H 3.169281 0.969296 4.300468 8.348198 5.390346 36 H 6.341168 6.737453 4.856192 10.718064 8.642330 37 H 4.955880 3.064501 3.353082 5.785867 2.563341 38 H 4.985412 3.855584 2.597243 6.499160 3.909660 39 H 2.342127 4.170773 2.063272 7.975330 6.835060 40 H 3.142019 2.432705 2.074757 5.528942 3.700380 41 H 2.076885 3.075986 3.237298 9.413037 7.135156 42 H 3.310714 2.088833 2.922011 8.063944 5.184947 43 H 4.220840 6.128636 3.457664 9.256605 8.449487 44 H 6.425427 8.124496 5.332763 11.036234 10.200221 16 17 18 19 20 16 O 0.000000 17 O 10.955760 0.000000 18 O 13.795503 4.570495 0.000000 19 N 10.301006 2.305961 4.060808 0.000000 20 N 12.212111 2.284830 2.287122 2.333834 0.000000 21 C 7.918502 3.532010 7.468663 4.308040 5.366363 22 C 9.080878 2.793576 5.529205 1.471728 3.693866 23 C 7.742881 3.322000 7.180815 3.463702 5.082709 24 C 9.430460 2.938364 6.420381 2.563191 4.405287 25 C 8.889263 2.939313 7.161740 3.462985 4.953414 26 C 11.089012 1.224249 3.590992 1.398284 1.378643 27 C 12.701245 3.620092 1.218567 2.845382 1.414677 28 C 10.752062 3.548314 3.576569 1.383084 2.675528 29 C 11.906665 4.070250 2.395987 2.408215 2.386066 30 H 1.980714 9.444591 11.954864 8.612375 10.492830 31 H 5.405420 7.862749 10.701503 8.017337 9.095200 32 H 2.659679 11.553253 14.951956 11.129676 13.132134 33 H 2.990987 10.668956 13.839296 10.592936 12.122233 34 H 8.706781 4.752040 8.285585 4.364277 6.321179 35 H 9.407756 4.448995 8.800450 5.258603 6.573094 36 H 12.855520 2.472506 2.482461 3.240329 1.014287 37 H 7.988667 4.140850 8.351129 5.189911 6.176832 38 H 8.904931 2.808695 6.676642 3.968699 4.582217 39 H 8.814190 3.839609 5.921404 2.053171 4.386062 40 H 6.777133 4.391521 8.099534 4.243076 6.072709 41 H 10.524675 2.718348 6.020949 2.630393 4.044843 42 H 9.730228 2.348503 6.850607 3.604420 4.573572 43 H 10.228233 4.383803 4.508961 2.081739 3.757322 44 H 12.364447 5.151860 2.704487 3.389316 3.377015 21 22 23 24 25 21 C 0.000000 22 C 3.562529 0.000000 23 C 1.517678 2.349511 0.000000 24 C 3.719901 1.545884 2.420976 0.000000 25 C 2.536600 2.438095 1.538751 1.550858 0.000000 26 C 4.199786 2.473775 3.762772 3.098199 3.585887 27 C 6.443105 4.313599 6.037624 5.246232 6.030003 28 C 5.482076 2.470483 4.619218 3.687758 4.757730 29 C 6.425490 3.734093 5.757526 4.861884 5.867771 30 H 6.649457 7.497464 6.399695 8.076481 7.680222 31 H 4.636256 7.260670 5.473703 7.855074 6.882469 32 H 8.512483 9.745626 8.231867 9.672268 9.023441 33 H 7.232621 9.488038 7.632966 9.789098 8.844814 34 H 4.512525 3.094952 3.135466 1.919156 2.304597 35 H 3.861170 4.248534 3.204050 2.930387 1.964762 36 H 5.647551 4.492599 5.580605 5.028614 5.374930 37 H 1.094301 4.368124 2.154348 4.181554 2.741427 38 H 1.091337 3.596920 2.150126 3.861598 2.836372 39 H 4.374472 1.094041 3.046271 2.145210 3.240433 40 H 2.157972 2.929570 1.098775 2.919960 2.156820 41 H 4.435701 2.201962 3.333210 1.096767 2.214646 42 H 2.600252 2.983028 2.185147 2.182476 1.090554 43 H 5.806548 2.583129 4.770266 3.833433 5.009036 44 H 7.378151 4.595421 6.673443 5.761052 6.843305 26 27 28 29 30 26 C 0.000000 27 C 2.518108 0.000000 28 C 2.417704 2.429819 0.000000 29 C 2.846072 1.454938 1.349467 0.000000 30 H 9.447023 10.886432 8.959422 10.062000 0.000000 31 H 8.200026 9.806836 8.715657 9.562603 4.481698 32 H 11.867339 13.787864 11.772127 13.039904 4.195948 33 H 11.035766 12.820191 11.274027 12.333320 3.666536 34 H 5.015485 7.102762 5.301839 6.562159 7.650742 35 H 5.268134 7.716498 6.531278 7.622320 8.554386 36 H 2.029143 2.072468 3.689711 3.306410 11.174952 37 H 4.991078 7.343411 6.434100 7.390885 6.955502 38 H 3.549643 5.733697 5.160112 5.927282 7.550596 39 H 3.336823 4.713452 2.463638 3.812995 7.196699 40 H 4.752328 6.929521 5.257889 6.484458 5.529213 41 H 2.880015 4.920051 3.722600 4.709196 9.168877 42 H 3.294240 5.808065 4.979725 5.912837 8.522009 43 H 3.358513 3.432368 1.084572 2.131673 8.432962 44 H 3.927683 2.187148 2.125784 1.081672 10.478788 31 32 33 34 35 31 H 0.000000 32 H 6.896535 0.000000 33 H 3.690004 4.097734 0.000000 34 H 8.137159 8.506631 9.347328 0.000000 35 H 7.886502 8.977425 9.297145 2.485772 0.000000 36 H 9.419749 13.736630 12.563402 6.935697 6.857945 37 H 4.792134 8.292661 7.085875 4.659933 3.485802 38 H 5.229371 9.591485 8.133149 5.029622 4.275471 39 H 7.590876 9.533445 9.560802 3.178188 4.877235 40 H 5.183590 7.173961 6.874446 2.973702 3.363300 41 H 8.782972 10.709993 10.830539 2.575627 3.224574 42 H 7.201965 9.875316 9.422489 3.224716 2.180272 43 H 8.724222 11.273526 11.020944 5.148618 6.736495 44 H 10.231731 13.605573 12.946311 7.352661 8.593194 36 37 38 39 40 36 H 0.000000 37 H 6.361991 0.000000 38 H 4.738674 1.793822 0.000000 39 H 5.283817 5.180128 4.547945 0.000000 40 H 6.630427 2.535211 3.058416 3.297017 0.000000 41 H 4.584528 4.842625 4.361071 2.817350 3.957539 42 H 4.804692 2.697172 2.531751 3.954339 3.026240 43 H 4.770998 6.758759 5.673577 2.102171 5.199301 44 H 4.219898 8.371347 6.919554 4.474622 7.320535 41 42 43 44 41 H 0.000000 42 H 2.386925 0.000000 43 H 4.047056 5.441663 0.000000 44 H 5.630094 6.953122 2.488644 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.350312 -0.720153 0.625607 2 15 0 -1.387656 -1.291998 -1.414602 3 15 0 -5.757088 0.624530 0.733393 4 8 0 -1.903170 -0.523509 0.008210 5 8 0 -4.198322 0.611022 0.195262 6 8 0 0.179596 -1.347729 -1.177847 7 8 0 -3.101501 -0.557153 2.181555 8 8 0 -1.782223 -2.809188 -1.153170 9 8 0 -6.501170 -0.404939 -0.218388 10 8 0 -6.326820 2.017480 0.218412 11 8 0 2.558732 3.361041 0.514919 12 8 0 1.388530 2.921793 -1.794580 13 8 0 2.147427 0.188241 0.325515 14 8 0 -4.065683 -1.942537 0.138403 15 8 0 -1.888950 -0.579780 -2.602214 16 8 0 -5.759628 0.396349 2.203687 17 8 0 4.556818 0.046034 -1.467403 18 8 0 7.781362 -1.980311 1.059584 19 7 0 4.447632 0.325871 0.818910 20 7 0 6.147211 -0.941158 -0.157230 21 6 0 1.058477 -0.347099 -1.754016 22 6 0 3.177239 1.064473 0.737956 23 6 0 1.388726 0.743376 -0.751447 24 6 0 3.160402 2.296754 -0.195294 25 6 0 2.246726 1.860857 -1.370177 26 6 0 5.014794 -0.180065 -0.354783 27 6 0 6.777146 -1.290055 1.060458 28 6 0 4.984624 0.014550 2.054887 29 6 0 6.092912 -0.737551 2.219512 30 1 0 -3.951620 -0.298584 2.617695 31 1 0 -2.713436 -2.879806 -0.830466 32 1 0 -6.437100 2.644090 0.953655 33 1 0 -5.970768 -1.229960 -0.297621 34 1 0 1.927679 3.765309 -0.112228 35 1 0 1.793148 3.356747 -2.560500 36 1 0 6.572642 -1.307840 -1.001819 37 1 0 0.585667 0.087727 -2.639947 38 1 0 1.967305 -0.882586 -2.033840 39 1 0 2.983420 1.419686 1.754412 40 1 0 0.463849 1.188693 -0.359525 41 1 0 4.169527 2.567615 -0.528759 42 1 0 2.849995 1.484681 -2.197140 43 1 0 4.444955 0.432068 2.897936 44 1 0 6.490397 -0.952449 3.202283 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2865636 0.0536471 0.0524110 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3716.0646794831 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17432367 A.U. after 12 cycles Convg = 0.7375D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001835048 RMS 0.000221326 Step number 53 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.90D-01 RLast= 2.90D-01 DXMaxT set to 5.72D-01 Eigenvalues --- 0.00194 0.00250 0.00343 0.00419 0.00452 Eigenvalues --- 0.00596 0.00731 0.01078 0.01227 0.01305 Eigenvalues --- 0.01603 0.02378 0.02575 0.02605 0.02641 Eigenvalues --- 0.02718 0.02801 0.02879 0.02948 0.03394 Eigenvalues --- 0.03606 0.04194 0.04238 0.04345 0.04714 Eigenvalues --- 0.05212 0.05284 0.05304 0.05358 0.05525 Eigenvalues --- 0.05732 0.05765 0.06041 0.06649 0.06719 Eigenvalues --- 0.06993 0.07753 0.08327 0.08833 0.11360 Eigenvalues --- 0.12095 0.13560 0.14152 0.14364 0.14747 Eigenvalues --- 0.14890 0.15359 0.15628 0.15704 0.15961 Eigenvalues --- 0.15979 0.16007 0.16043 0.16104 0.16229 Eigenvalues --- 0.16477 0.16610 0.17216 0.17470 0.17523 Eigenvalues --- 0.18495 0.18931 0.19262 0.20674 0.21193 Eigenvalues --- 0.21623 0.21723 0.22300 0.22455 0.22543 Eigenvalues --- 0.23162 0.23642 0.23905 0.24700 0.24954 Eigenvalues --- 0.25240 0.26175 0.26851 0.28192 0.28437 Eigenvalues --- 0.29896 0.32160 0.33692 0.33831 0.34080 Eigenvalues --- 0.34327 0.34393 0.34912 0.36237 0.37583 Eigenvalues --- 0.38572 0.40853 0.41785 0.42785 0.46559 Eigenvalues --- 0.48494 0.48667 0.49130 0.51068 0.51318 Eigenvalues --- 0.51484 0.52915 0.54645 0.55319 0.58566 Eigenvalues --- 0.60992 0.61414 0.62307 0.64487 0.66921 Eigenvalues --- 0.76200 0.77587 0.78475 0.79647 0.89875 Eigenvalues --- 0.91581 0.93797 0.94518 0.95390 0.96871 Eigenvalues --- 0.98525 0.98693 0.99949 1.00445 1.01400 Eigenvalues --- 1.034141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.65909 0.24216 0.05739 -0.41293 0.01178 DIIS coeff's: 0.57383 -0.13132 Cosine: 0.828 > 0.500 Length: 1.580 GDIIS step was calculated using 7 of the last 53 vectors. Iteration 1 RMS(Cart)= 0.10197985 RMS(Int)= 0.00074581 Iteration 2 RMS(Cart)= 0.00320206 RMS(Int)= 0.00002046 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00002045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99631 -0.00097 -0.00110 -0.00077 -0.00187 2.99444 R2 3.09150 -0.00040 -0.00084 -0.00058 -0.00142 3.09008 R3 2.99356 0.00071 0.00135 0.00074 0.00209 2.99565 R4 2.83040 0.00012 0.00010 0.00028 0.00038 2.83077 R5 3.20738 0.00041 0.00120 0.00032 0.00152 3.20890 R6 2.99713 -0.00052 -0.00150 -0.00047 -0.00197 2.99516 R7 3.00335 -0.00014 -0.00009 -0.00011 -0.00019 3.00316 R8 2.78308 0.00002 0.00013 0.00009 0.00022 2.78330 R9 3.11634 0.00184 0.00328 0.00271 0.00600 3.12234 R10 2.99946 0.00011 -0.00009 0.00005 -0.00005 2.99941 R11 3.00586 -0.00017 0.00039 0.00003 0.00041 3.00627 R12 2.81172 0.00009 -0.00032 0.00002 -0.00030 2.81142 R13 2.74216 0.00035 0.00086 0.00077 0.00163 2.74379 R14 1.87052 0.00009 -0.00066 -0.00005 -0.00071 1.86981 R15 1.86718 -0.00073 -0.00103 -0.00028 -0.00131 1.86587 R16 1.85950 0.00091 0.00118 0.00099 0.00217 1.86167 R17 1.83740 0.00003 0.00027 0.00017 0.00044 1.83784 R18 2.67189 0.00026 0.00010 -0.00013 -0.00003 2.67186 R19 1.84669 0.00009 0.00008 -0.00004 0.00004 1.84673 R20 2.70053 -0.00052 -0.00116 -0.00084 -0.00201 2.69852 R21 1.83170 0.00000 0.00019 0.00000 0.00020 1.83190 R22 2.67141 -0.00009 0.00029 0.00052 0.00079 2.67220 R23 2.70148 -0.00018 -0.00058 -0.00005 -0.00062 2.70086 R24 2.31350 -0.00016 -0.00037 -0.00024 -0.00061 2.31289 R25 2.30276 -0.00009 -0.00008 -0.00005 -0.00013 2.30262 R26 2.78116 -0.00048 -0.00161 -0.00067 -0.00228 2.77889 R27 2.64237 0.00029 0.00091 0.00067 0.00157 2.64395 R28 2.61365 -0.00007 -0.00005 -0.00009 -0.00015 2.61350 R29 2.60526 -0.00003 0.00001 0.00008 0.00009 2.60534 R30 2.67335 -0.00001 -0.00003 0.00007 0.00005 2.67340 R31 1.91672 -0.00003 0.00006 0.00003 0.00008 1.91681 R32 2.86800 -0.00012 -0.00077 -0.00042 -0.00118 2.86681 R33 2.06793 -0.00008 -0.00038 -0.00014 -0.00052 2.06741 R34 2.06233 -0.00002 0.00029 -0.00006 0.00023 2.06256 R35 2.92130 -0.00015 0.00068 0.00024 0.00090 2.92220 R36 2.06744 0.00008 0.00022 0.00016 0.00039 2.06783 R37 2.90782 -0.00010 -0.00004 -0.00060 -0.00061 2.90721 R38 2.07638 -0.00005 0.00004 0.00001 0.00005 2.07643 R39 2.93070 -0.00032 -0.00017 -0.00071 -0.00088 2.92982 R40 2.07259 0.00011 0.00011 0.00000 0.00011 2.07270 R41 2.06085 0.00010 0.00023 -0.00012 0.00011 2.06096 R42 2.74943 0.00005 0.00018 0.00005 0.00024 2.74968 R43 2.55012 -0.00000 -0.00008 0.00001 -0.00007 2.55005 R44 2.04954 -0.00003 0.00004 0.00003 0.00007 2.04961 R45 2.04406 -0.00004 0.00001 0.00001 0.00002 2.04408 A1 1.84394 -0.00022 -0.00016 0.00073 0.00058 1.84451 A2 1.79912 0.00015 0.00018 -0.00026 -0.00008 1.79904 A3 1.99377 -0.00001 0.00044 -0.00091 -0.00047 1.99330 A4 1.82975 0.00026 0.00148 0.00064 0.00212 1.83187 A5 1.90809 -0.00008 -0.00059 0.00002 -0.00057 1.90752 A6 2.06973 -0.00010 -0.00115 -0.00003 -0.00118 2.06855 A7 1.76289 0.00047 -0.00153 0.00036 -0.00117 1.76171 A8 1.79152 -0.00027 -0.00114 -0.00097 -0.00211 1.78941 A9 1.93226 0.00005 0.00051 0.00053 0.00104 1.93330 A10 1.75914 0.00036 0.00271 0.00150 0.00421 1.76335 A11 2.06431 -0.00037 -0.00001 -0.00045 -0.00047 2.06384 A12 2.10575 -0.00013 -0.00080 -0.00086 -0.00167 2.10408 A13 1.81535 -0.00006 -0.00161 -0.00006 -0.00168 1.81367 A14 1.81325 0.00001 0.00057 -0.00033 0.00025 1.81350 A15 1.89950 0.00009 0.00011 -0.00019 -0.00009 1.89941 A16 1.77821 0.00019 0.00058 0.00074 0.00133 1.77954 A17 2.08551 -0.00001 0.00061 0.00060 0.00121 2.08671 A18 2.04162 -0.00020 -0.00039 -0.00079 -0.00118 2.04043 A19 2.15014 -0.00031 -0.00154 -0.00117 -0.00271 2.14743 A20 1.99412 0.00041 0.00134 -0.00094 0.00039 1.99451 A21 2.11181 -0.00032 0.00086 0.00001 0.00087 2.11268 A22 1.90156 0.00033 0.00159 0.00064 0.00223 1.90379 A23 1.93470 0.00002 -0.00092 -0.00004 -0.00096 1.93374 A24 1.91707 0.00018 -0.00048 -0.00033 -0.00081 1.91626 A25 1.93924 -0.00017 -0.00166 -0.00037 -0.00203 1.93721 A26 1.83779 0.00046 0.00094 0.00123 0.00217 1.83996 A27 1.89349 0.00004 -0.00021 -0.00005 -0.00026 1.89323 A28 1.94520 -0.00003 -0.00027 -0.00073 -0.00092 1.94428 A29 2.07778 -0.00006 -0.00011 0.00120 0.00123 2.07901 A30 2.09124 0.00004 0.00056 -0.00073 -0.00004 2.09119 A31 2.10735 0.00002 0.00002 -0.00015 -0.00007 2.10728 A32 2.24625 -0.00003 0.00018 0.00015 0.00033 2.24658 A33 2.00952 0.00002 -0.00010 -0.00003 -0.00012 2.00940 A34 2.02730 0.00001 -0.00005 -0.00011 -0.00016 2.02715 A35 1.94439 0.00025 -0.00539 0.00053 -0.00486 1.93954 A36 1.91110 -0.00003 0.00144 0.00069 0.00214 1.91324 A37 1.84194 0.00004 0.00510 -0.00058 0.00451 1.84645 A38 1.92125 -0.00005 0.00008 0.00015 0.00024 1.92148 A39 1.91848 -0.00028 -0.00074 -0.00099 -0.00174 1.91674 A40 1.92538 0.00007 -0.00034 0.00018 -0.00016 1.92522 A41 1.91113 0.00001 -0.00008 0.00007 -0.00000 1.91112 A42 1.88602 -0.00001 -0.00029 -0.00091 -0.00118 1.88484 A43 1.92118 0.00003 -0.00004 0.00056 0.00052 1.92170 A44 2.02936 -0.00019 0.00006 0.00061 0.00065 2.03001 A45 1.83875 0.00015 0.00089 -0.00001 0.00088 1.83964 A46 1.87564 0.00001 -0.00054 -0.00027 -0.00080 1.87484 A47 1.91148 -0.00011 -0.00003 -0.00001 -0.00007 1.91141 A48 1.86398 -0.00002 -0.00103 -0.00120 -0.00216 1.86183 A49 1.91282 0.00008 0.00141 0.00046 0.00185 1.91467 A50 1.95791 0.00007 -0.00093 0.00092 -0.00004 1.95787 A51 1.92162 0.00012 -0.00021 0.00020 0.00001 1.92163 A52 1.89488 -0.00013 0.00082 -0.00040 0.00041 1.89530 A53 1.87698 -0.00022 0.00024 -0.00091 -0.00067 1.87631 A54 1.91920 0.00019 0.00051 -0.00011 0.00041 1.91961 A55 1.93731 0.00007 0.00021 -0.00042 -0.00021 1.93709 A56 1.81286 0.00000 -0.00023 -0.00072 -0.00090 1.81196 A57 1.95023 0.00002 -0.00047 0.00074 0.00026 1.95049 A58 1.96183 -0.00008 -0.00028 0.00132 0.00102 1.96285 A59 1.90045 -0.00005 0.00015 -0.00101 -0.00088 1.89957 A60 1.94993 -0.00002 0.00033 0.00112 0.00143 1.95136 A61 1.94237 0.00004 0.00073 0.00165 0.00240 1.94477 A62 1.80082 0.00002 -0.00012 -0.00143 -0.00146 1.79936 A63 1.94213 -0.00001 -0.00135 -0.00050 -0.00188 1.94025 A64 1.92358 0.00002 0.00015 -0.00008 0.00004 1.92362 A65 2.14633 0.00004 0.00018 0.00054 0.00073 2.14707 A66 2.14059 -0.00001 0.00005 -0.00043 -0.00036 2.14023 A67 1.99615 -0.00003 -0.00023 -0.00009 -0.00035 1.99579 A68 2.10139 -0.00005 -0.00004 -0.00003 -0.00008 2.10131 A69 2.21835 0.00001 0.00003 0.00011 0.00014 2.21849 A70 1.96345 0.00005 0.00001 -0.00008 -0.00006 1.96339 A71 2.15716 -0.00004 0.00003 0.00017 0.00017 2.15733 A72 1.99851 0.00003 -0.00009 -0.00014 -0.00020 1.99831 A73 2.12749 0.00001 0.00005 -0.00003 0.00004 2.12753 A74 2.09520 0.00003 0.00007 0.00005 0.00012 2.09532 A75 2.06637 -0.00001 -0.00006 -0.00009 -0.00014 2.06622 A76 2.12159 -0.00002 -0.00003 0.00004 0.00002 2.12160 D1 -1.76773 0.00017 -0.00169 0.00773 0.00605 -1.76169 D2 2.59975 -0.00010 -0.00333 0.00687 0.00355 2.60330 D3 0.33013 -0.00008 -0.00228 0.00773 0.00545 0.33558 D4 3.13965 -0.00013 -0.00064 -0.00158 -0.00222 3.13742 D5 -1.24978 0.00006 0.00006 -0.00134 -0.00128 -1.25106 D6 0.98651 0.00006 -0.00074 -0.00094 -0.00168 0.98483 D7 2.74438 -0.00021 -0.01313 0.00228 -0.01085 2.73353 D8 0.81809 -0.00012 -0.01355 0.00135 -0.01219 0.80590 D9 -1.31630 -0.00016 -0.01320 0.00082 -0.01239 -1.32869 D10 -2.67844 -0.00035 -0.00998 -0.00540 -0.01537 -2.69381 D11 -0.86618 0.00009 -0.00782 -0.00396 -0.01179 -0.87797 D12 1.40355 -0.00022 -0.00928 -0.00536 -0.01464 1.38891 D13 -1.69743 -0.00021 -0.03809 0.00465 -0.03343 -1.73086 D14 2.74766 -0.00013 -0.03718 0.00519 -0.03199 2.71568 D15 0.41286 0.00000 -0.03858 0.00534 -0.03325 0.37962 D16 0.84443 -0.00020 0.01093 -0.00189 0.00904 0.85347 D17 2.65960 0.00033 0.00977 -0.00134 0.00844 2.66804 D18 -1.31384 0.00005 0.01176 -0.00120 0.01056 -1.30328 D19 -1.31189 0.00005 0.00427 0.00215 0.00641 -1.30548 D20 3.11633 -0.00014 0.00397 0.00148 0.00545 3.12178 D21 0.92917 0.00005 0.00404 0.00272 0.00676 0.93593 D22 0.81672 -0.00000 -0.00512 -0.00188 -0.00700 0.80973 D23 2.69786 0.00005 -0.00479 -0.00201 -0.00680 2.69106 D24 -1.30488 -0.00006 -0.00432 -0.00196 -0.00628 -1.31116 D25 -1.87675 0.00022 0.00994 0.00865 0.01859 -1.85816 D26 2.52367 0.00022 0.01131 0.00858 0.01989 2.54356 D27 0.21652 0.00022 0.01027 0.00771 0.01798 0.23450 D28 1.69698 0.00023 0.09860 -0.01231 0.08628 1.78326 D29 -0.43241 0.00015 0.10107 -0.01333 0.08774 -0.34467 D30 -2.50468 0.00005 0.09786 -0.01358 0.08429 -2.42038 D31 -2.34758 0.00003 0.00719 -0.00028 0.00690 -2.34068 D32 -0.38451 0.00002 0.00733 -0.00165 0.00570 -0.37881 D33 1.79741 0.00011 0.00749 -0.00033 0.00715 1.80456 D34 -2.61050 -0.00001 -0.00994 -0.01371 -0.02362 -2.63411 D35 1.69505 0.00001 -0.01008 -0.01201 -0.02212 1.67293 D36 -0.46341 -0.00004 -0.01106 -0.01395 -0.02500 -0.48842 D37 -2.28152 0.00024 -0.00699 -0.00183 -0.00883 -2.29035 D38 -0.05542 0.00001 -0.00717 -0.00165 -0.00883 -0.06425 D39 1.98808 0.00004 -0.00799 -0.00218 -0.01018 1.97790 D40 2.44776 0.00003 0.00528 0.00756 0.01284 2.46060 D41 0.32377 0.00003 0.00703 0.00717 0.01423 0.33799 D42 -1.72566 0.00016 0.00588 0.00808 0.01397 -1.71169 D43 1.15115 -0.00009 0.00140 0.00295 0.00435 1.15550 D44 -0.99198 0.00005 0.00180 0.00366 0.00545 -0.98653 D45 -3.06645 0.00004 0.00181 0.00365 0.00544 -3.06101 D46 -1.86615 -0.00012 -0.00635 0.00007 -0.00626 -1.87241 D47 2.27391 0.00002 -0.00594 0.00077 -0.00517 2.26874 D48 0.19943 0.00000 -0.00593 0.00076 -0.00517 0.19426 D49 0.09799 -0.00008 -0.00500 -0.00225 -0.00729 0.09070 D50 -3.05920 -0.00004 -0.00499 -0.00133 -0.00637 -3.06557 D51 3.11411 -0.00004 0.00278 0.00062 0.00342 3.11753 D52 -0.04308 -0.00000 0.00279 0.00155 0.00434 -0.03874 D53 3.05858 0.00004 0.00609 0.00238 0.00842 3.06700 D54 -0.09045 0.00004 0.00748 0.00224 0.00968 -0.08077 D55 0.04342 0.00001 -0.00180 -0.00066 -0.00246 0.04096 D56 -3.10560 0.00001 -0.00041 -0.00080 -0.00120 -3.10680 D57 -3.13178 -0.00002 -0.00323 -0.00158 -0.00482 -3.13660 D58 0.02536 -0.00006 -0.00324 -0.00250 -0.00575 0.01961 D59 -0.00722 0.00001 -0.00023 -0.00058 -0.00082 -0.00804 D60 -3.13327 -0.00003 -0.00024 -0.00151 -0.00175 -3.13502 D61 3.13886 -0.00006 0.00125 -0.00017 0.00108 3.13994 D62 -0.00410 0.00010 0.00224 0.00222 0.00447 0.00037 D63 0.01445 -0.00008 -0.00178 -0.00117 -0.00296 0.01149 D64 -3.12851 0.00007 -0.00078 0.00122 0.00043 -3.12808 D65 1.13879 0.00008 0.00575 0.01400 0.01972 1.15852 D66 -3.07789 0.00002 0.00388 0.01306 0.01696 -3.06093 D67 -0.96563 -0.00002 0.00415 0.01331 0.01747 -0.94816 D68 -3.02089 0.00018 0.00403 0.01534 0.01934 -3.00155 D69 -0.95439 0.00012 0.00216 0.01440 0.01658 -0.93780 D70 1.15787 0.00008 0.00244 0.01465 0.01709 1.17496 D71 -0.89659 0.00005 0.00317 0.01501 0.01817 -0.87843 D72 1.16991 -0.00001 0.00131 0.01408 0.01540 1.18532 D73 -3.00102 -0.00005 0.00158 0.01433 0.01591 -2.98510 D74 1.80421 0.00006 0.00488 -0.00532 -0.00045 1.80376 D75 -0.22984 -0.00006 0.00428 -0.00446 -0.00020 -0.23004 D76 -2.34878 0.00002 0.00500 -0.00599 -0.00100 -2.34979 D77 -2.32278 -0.00006 0.00458 -0.00552 -0.00094 -2.32372 D78 1.92635 -0.00019 0.00398 -0.00466 -0.00069 1.92567 D79 -0.19259 -0.00010 0.00470 -0.00620 -0.00149 -0.19408 D80 -0.26850 0.00003 0.00536 -0.00535 0.00000 -0.26850 D81 -2.30255 -0.00010 0.00476 -0.00449 0.00026 -2.30229 D82 1.86169 -0.00001 0.00548 -0.00603 -0.00055 1.86114 D83 -2.52158 -0.00004 -0.00442 -0.00966 -0.01409 -2.53567 D84 -0.44798 -0.00008 -0.00402 -0.00957 -0.01361 -0.46159 D85 1.61438 -0.00006 -0.00455 -0.01072 -0.01527 1.59911 D86 1.66723 0.00007 -0.00318 -0.00941 -0.01260 1.65464 D87 -2.54236 0.00003 -0.00279 -0.00932 -0.01211 -2.55447 D88 -0.48000 0.00006 -0.00332 -0.01047 -0.01377 -0.49377 D89 -0.46035 -0.00003 -0.00288 -0.00999 -0.01287 -0.47322 D90 1.61324 -0.00007 -0.00249 -0.00990 -0.01238 1.60086 D91 -2.60759 -0.00005 -0.00302 -0.01105 -0.01405 -2.62164 D92 0.43579 0.00018 -0.00023 0.00834 0.00812 0.44391 D93 -1.60310 0.00024 -0.00050 0.00981 0.00932 -1.59378 D94 2.60482 0.00024 0.00107 0.01122 0.01228 2.61710 D95 2.44003 0.00002 0.00019 0.00687 0.00706 2.44710 D96 0.40115 0.00008 -0.00008 0.00834 0.00826 0.40941 D97 -1.67412 0.00008 0.00148 0.00975 0.01123 -1.66290 D98 -1.73198 -0.00000 -0.00067 0.00802 0.00736 -1.72462 D99 2.51232 0.00006 -0.00094 0.00949 0.00855 2.52087 D100 0.43705 0.00006 0.00062 0.01090 0.01152 0.44857 D101 3.14014 0.00008 0.00026 0.00159 0.00186 -3.14119 D102 -0.00988 0.00008 -0.00081 0.00148 0.00067 -0.00921 D103 0.00002 -0.00008 -0.00081 -0.00101 -0.00181 -0.00179 D104 3.13318 -0.00008 -0.00188 -0.00111 -0.00299 3.13019 D105 -0.01982 0.00003 0.00074 0.00038 0.00111 -0.01871 D106 3.13048 0.00004 0.00185 0.00049 0.00233 3.13281 D107 3.12974 0.00003 -0.00075 0.00053 -0.00024 3.12949 D108 -0.00315 0.00004 0.00035 0.00064 0.00098 -0.00216 Item Value Threshold Converged? Maximum Force 0.001835 0.002500 YES RMS Force 0.000221 0.001667 YES Maximum Displacement 0.319423 0.010000 NO RMS Displacement 0.100676 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.885898 0.000000 3 P 2.761440 5.228950 0.000000 4 O 1.584589 1.698075 4.088374 0.000000 5 O 1.635202 3.751261 1.652270 2.566249 0.000000 6 O 4.013524 1.584972 6.538172 2.533186 4.981279 7 O 1.585232 4.051749 3.253084 2.482058 2.554413 8 O 3.160296 1.589205 5.582768 2.565060 4.398684 9 O 3.273396 5.315425 1.587221 4.601402 2.551599 10 O 4.066519 6.159344 1.590851 5.108140 2.554251 11 O 7.301831 6.442578 8.927922 6.029145 7.453355 12 O 6.478127 5.075345 7.963917 5.120164 6.403262 13 O 5.731427 4.268253 8.098614 4.258675 6.520285 14 O 1.497981 3.159681 3.131343 2.588729 2.556648 15 O 3.537261 1.472860 5.232906 2.612777 3.805057 16 O 3.095404 5.923088 1.487739 4.537097 2.555390 17 O 8.321396 6.127699 10.663142 6.749716 9.021809 18 O 11.402161 9.584964 13.997812 10.006442 12.466429 19 N 8.038355 6.509199 10.403516 6.598325 8.845471 20 N 9.688970 7.698439 12.202444 8.197766 10.611247 21 C 5.039755 2.644632 7.329469 3.470256 5.694606 22 C 6.928358 5.627214 9.138021 5.506399 7.583591 23 C 5.231688 3.547923 7.396612 3.687356 5.760075 24 C 7.337945 5.961699 9.264180 5.896190 7.688847 25 C 6.543877 4.836388 8.443888 5.040086 6.819084 26 C 8.582437 6.631373 11.006436 7.061004 9.397594 27 C 10.342031 8.595078 12.891629 8.933260 11.353406 28 C 8.692399 7.439406 11.083489 7.367606 9.600773 29 C 9.787874 8.405003 12.267139 8.466539 10.788135 30 H 2.125419 4.880904 2.773851 3.323646 2.599341 31 H 2.684219 2.148180 4.902182 2.629663 3.932442 32 H 4.573189 6.812148 2.141322 5.603946 3.111407 33 H 2.815729 4.701945 2.132792 4.129818 2.598976 34 H 7.045620 6.215427 8.471362 5.810320 7.008466 35 H 7.315193 5.764874 8.699406 5.963668 7.161712 36 H 10.211904 8.015628 12.734887 8.695072 11.125815 37 H 5.150384 2.687800 7.161029 3.665892 5.541465 38 H 5.963051 3.416987 8.345630 4.411405 6.725973 39 H 6.967648 6.106852 9.075624 5.688736 7.607095 40 H 4.470985 3.333413 6.462366 3.029496 4.848671 41 H 8.398758 6.860951 10.325987 6.929035 8.741838 42 H 7.203099 5.133437 9.172941 5.654277 7.530642 43 H 8.419963 7.526039 10.706239 7.207346 9.295898 44 H 10.403805 9.212211 12.868740 9.167396 11.448419 6 7 8 9 10 6 O 0.000000 7 O 4.767784 0.000000 8 O 2.449847 4.233588 0.000000 9 O 6.805268 4.162617 5.372927 0.000000 10 O 7.448862 4.578277 6.769136 2.469129 0.000000 11 O 5.525946 7.218804 7.752855 9.986023 9.181732 12 O 4.463133 6.965592 6.589117 8.744451 8.073678 13 O 2.920008 5.800518 5.195616 8.826491 8.842721 14 O 4.486201 2.650376 2.763971 2.894674 4.559031 15 O 2.625128 4.931574 2.659835 5.172076 5.846893 16 O 7.058906 2.833446 6.119834 2.657540 2.624194 17 O 4.643739 8.662760 6.984531 11.199723 11.277755 18 O 8.006424 11.305015 9.906256 14.579462 14.882023 19 N 5.022795 7.947841 7.285367 11.173310 11.116063 20 N 6.118272 9.773510 8.248734 12.774457 12.975945 21 C 1.451951 5.761717 3.804361 7.709573 8.004628 22 C 4.305672 6.845489 6.608084 9.992928 9.763777 23 C 2.448977 5.612364 4.803173 8.071453 7.978944 24 C 4.810038 7.425036 7.196352 10.148019 9.651013 25 C 3.818423 6.943821 6.185199 9.167224 8.798453 26 C 5.081751 8.714021 7.366487 11.625709 11.707691 27 C 7.018246 10.234836 9.023688 13.525871 13.738780 28 C 5.974622 8.379403 8.053153 11.912582 11.877833 29 C 6.885268 9.483440 8.869754 13.028754 13.121509 30 H 5.711338 0.989462 5.026058 3.818120 4.100498 31 H 3.295362 3.824236 0.987378 4.562662 6.177713 32 H 7.998889 4.786025 7.466585 3.272713 0.972543 33 H 6.200516 3.844310 4.547860 0.985151 3.308085 34 H 5.483016 7.099373 7.635521 9.517632 8.591859 35 H 5.159360 7.882552 7.278594 9.420876 8.705381 36 H 6.452883 10.421230 8.528010 13.214108 13.494806 37 H 2.090891 6.087554 4.022392 7.457050 7.672003 38 H 2.040125 6.647487 4.281664 8.651050 9.064983 39 H 4.909846 6.643259 7.046478 10.059682 9.706837 40 H 2.667563 4.789243 4.693745 7.261803 6.996282 41 H 5.636654 8.513312 8.069407 11.182685 10.672505 42 H 4.025738 7.735943 6.401281 9.759913 9.538916 43 H 6.174892 7.930637 8.155343 11.640112 11.495366 44 H 7.728586 9.963411 9.592145 13.669248 13.765471 11 12 13 14 15 11 O 0.000000 12 O 2.629811 0.000000 13 O 3.203893 3.542492 0.000000 14 O 8.595256 7.585818 6.692581 0.000000 15 O 6.775163 4.898519 5.102129 3.741574 0.000000 16 O 9.167923 8.613234 8.322097 3.557093 6.238185 17 O 4.349783 4.288511 3.009882 9.069963 6.575904 18 O 7.484741 8.542512 6.087555 12.038373 10.456947 19 N 3.587330 4.787145 2.355891 8.970688 7.296809 20 N 5.639739 6.340510 4.188521 10.388283 8.421073 21 C 4.592072 3.276286 2.406823 5.697888 3.069077 22 C 2.388626 3.615982 1.414067 7.994662 6.343020 23 C 3.126866 2.413416 1.429233 6.213622 4.041592 24 C 1.413886 2.467309 2.396199 8.476848 6.335288 25 C 2.429247 1.427996 2.381446 7.572509 4.986614 26 C 4.395273 4.981369 2.972899 9.373026 7.288462 27 C 6.297916 7.407835 4.921120 11.055444 9.463028 28 C 4.407836 6.015928 3.329386 9.624082 8.376029 29 C 5.669196 7.183516 4.477823 10.614869 9.372373 30 H 7.904217 7.667972 6.719655 2.983522 5.613119 31 H 8.331335 7.186332 5.927783 1.912682 3.011616 32 H 9.224101 8.333730 9.124268 5.223681 6.587083 33 H 9.843624 8.608928 8.386829 2.068129 4.705075 34 H 0.977247 1.963227 3.606444 8.349860 6.355246 35 H 3.161334 0.969400 4.299285 8.365811 5.420247 36 H 6.338667 6.733237 4.861132 10.823127 8.641593 37 H 4.944014 3.047514 3.351121 5.760049 2.540883 38 H 4.986528 3.853640 2.587357 6.494547 3.867421 39 H 2.340927 4.173737 2.064155 8.130659 6.908392 40 H 3.124774 2.434591 2.075809 5.615146 3.798785 41 H 2.076768 3.073516 3.237641 9.499584 7.167038 42 H 3.313251 2.089616 2.911068 8.088465 5.181059 43 H 4.218709 6.129195 3.457846 9.439889 8.515010 44 H 6.420232 8.122645 5.337105 11.229735 10.253123 16 17 18 19 20 16 O 0.000000 17 O 11.095512 0.000000 18 O 14.065953 4.569931 0.000000 19 N 10.534696 2.306883 4.061076 0.000000 20 N 12.426763 2.284366 2.287034 2.334307 0.000000 21 C 7.941060 3.558127 7.497995 4.318664 5.393650 22 C 9.299937 2.795528 5.528854 1.470523 3.693943 23 C 7.846719 3.334389 7.191930 3.465694 5.093445 24 C 9.591845 2.939510 6.416567 2.563102 4.403255 25 C 8.976928 2.940584 7.160407 3.461252 4.952676 26 C 11.282112 1.223927 3.591070 1.399115 1.378689 27 C 12.966921 3.619825 1.218496 2.845705 1.414705 28 C 11.043209 3.548861 3.576681 1.383003 2.675719 29 C 12.209425 4.070337 2.396125 2.408220 2.386149 30 H 1.990971 9.601360 12.240721 8.846875 10.724691 31 H 5.415397 7.900629 10.784404 8.084143 9.158501 32 H 2.658344 11.648893 15.166375 11.333649 13.296503 33 H 2.994298 10.720033 13.975238 10.723480 12.221688 34 H 8.829202 4.755316 8.282269 4.363960 6.320547 35 H 9.429524 4.441490 8.786296 5.249432 6.561420 36 H 13.044044 2.471906 2.482223 3.240932 1.014331 37 H 7.956279 4.153684 8.369915 5.192433 6.192449 38 H 8.932223 2.842455 6.706817 3.979518 4.612712 39 H 9.080011 3.841678 5.920904 2.052952 4.386273 40 H 6.886059 4.401514 8.106504 4.239871 6.079747 41 H 10.681584 2.719025 6.014230 2.631439 4.041159 42 H 9.789711 2.341497 6.842178 3.595994 4.565476 43 H 10.549182 4.384573 4.509121 2.081564 3.757543 44 H 12.700517 5.151954 2.704572 3.389306 3.377045 21 22 23 24 25 21 C 0.000000 22 C 3.565875 0.000000 23 C 1.517052 2.348850 0.000000 24 C 3.721470 1.546359 2.418956 0.000000 25 C 2.535779 2.437243 1.538427 1.550393 0.000000 26 C 4.222222 2.474332 3.771860 3.097350 3.585089 27 C 6.469581 4.313288 6.047577 5.242739 6.028631 28 C 5.493631 2.469328 4.621379 3.685798 4.755686 29 C 6.444112 3.733161 5.763242 4.858564 5.865770 30 H 6.675990 7.706741 6.492462 8.225328 7.761830 31 H 4.636263 7.327100 5.513703 7.902142 6.907946 32 H 8.508499 9.948845 8.322479 9.823193 9.094681 33 H 7.221993 9.623258 7.700611 9.885919 8.889936 34 H 4.500413 3.093736 3.124365 1.920663 2.305632 35 H 3.864878 4.242690 3.207309 2.920332 1.963725 36 H 5.679360 4.493098 5.593696 5.026841 5.374902 37 H 1.094024 4.366167 2.153761 4.175348 2.733533 38 H 1.091460 3.599800 2.148407 3.869969 2.841514 39 H 4.372867 1.094246 3.041937 2.145173 3.239328 40 H 2.157450 2.923723 1.098800 2.911586 2.156863 41 H 4.443388 2.202616 3.334214 1.096825 2.214998 42 H 2.601204 2.976444 2.183561 2.182138 1.090612 43 H 5.810789 2.581681 4.768179 3.832300 5.006784 44 H 7.395332 4.594388 6.678168 5.757647 6.841183 26 27 28 29 30 26 C 0.000000 27 C 2.518370 0.000000 28 C 2.418311 2.429983 0.000000 29 C 2.846478 1.455067 1.349430 0.000000 30 H 9.652811 11.164442 9.247256 10.366626 0.000000 31 H 8.255924 9.888631 8.801694 9.654341 4.488517 32 H 12.018330 14.003466 12.032782 13.302507 4.197142 33 H 11.127237 12.958485 11.446058 12.506690 3.667322 34 H 5.016021 7.099711 5.298894 6.558201 7.739117 35 H 5.257948 7.703122 6.520498 7.609544 8.571135 36 H 2.029142 2.072431 3.689951 3.306495 11.387372 37 H 5.001760 7.359399 6.438574 7.401080 6.931249 38 H 3.575624 5.761014 5.170303 5.944831 7.592196 39 H 3.337780 4.713075 2.462806 3.812049 7.441780 40 H 4.757658 6.934936 5.253928 6.484483 5.607121 41 H 2.878483 4.913930 3.720167 4.704038 9.320375 42 H 3.285528 5.799470 4.971198 5.903969 8.587750 43 H 3.359165 3.432571 1.084609 2.131697 8.740282 44 H 3.928093 2.187181 2.125767 1.081681 10.811445 31 32 33 34 35 31 H 0.000000 32 H 6.894622 0.000000 33 H 3.682578 4.100915 0.000000 34 H 8.171888 8.646468 9.438968 0.000000 35 H 7.902906 8.981515 9.307906 2.483531 0.000000 36 H 9.474078 13.868275 12.637165 6.935874 6.846642 37 H 4.780684 8.229169 7.037094 4.643434 3.484528 38 H 5.207901 9.585269 8.102892 5.028000 4.286880 39 H 7.670126 9.793545 9.735452 3.174798 4.871129 40 H 5.242201 7.287814 6.974915 2.951969 3.370173 41 H 8.826214 10.847992 10.914499 2.579525 3.209561 42 H 7.207759 9.906579 9.429948 3.231858 2.186252 43 H 8.815978 11.573829 11.220482 5.145302 6.727025 44 H 10.332413 13.902624 13.144147 7.347987 8.580156 36 37 38 39 40 36 H 0.000000 37 H 6.381516 0.000000 38 H 4.775405 1.793597 0.000000 39 H 5.284333 5.175392 4.545955 0.000000 40 H 6.640807 2.541284 3.056381 3.285199 0.000000 41 H 4.580868 4.839813 4.378755 2.817337 3.951386 42 H 4.797646 2.690917 2.539021 3.948906 3.027803 43 H 4.771269 6.758340 5.675757 2.100937 5.190085 44 H 4.219886 8.381078 6.934804 4.473467 7.319155 41 42 43 44 41 H 0.000000 42 H 2.389694 0.000000 43 H 4.046252 5.433708 0.000000 44 H 5.624854 6.944323 2.488685 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.430219 -0.696965 0.647960 2 15 0 -1.400394 -1.304589 -1.311379 3 15 0 -5.855422 0.623523 0.632079 4 8 0 -1.965245 -0.504155 0.075599 5 8 0 -4.274996 0.611688 0.150300 6 8 0 0.159917 -1.323080 -1.033491 7 8 0 -3.236111 -0.489847 2.207571 8 8 0 -1.780205 -2.818842 -1.014136 9 8 0 -6.550022 -0.447578 -0.311078 10 8 0 -6.422133 1.991566 0.050611 11 8 0 2.644544 3.353173 0.546183 12 8 0 1.399886 2.907849 -1.727232 13 8 0 2.227087 0.181077 0.377454 14 8 0 -4.117146 -1.939995 0.171560 15 8 0 -1.883152 -0.637390 -2.532488 16 8 0 -5.908737 0.445898 2.108213 17 8 0 4.576063 0.035382 -1.498840 18 8 0 7.897955 -1.965077 0.919312 19 7 0 4.542427 0.318808 0.790319 20 7 0 6.214716 -0.940947 -0.241889 21 6 0 1.041844 -0.347885 -1.649414 22 6 0 3.271492 1.057541 0.752441 23 6 0 1.425605 0.740857 -0.665129 24 6 0 3.221502 2.287959 -0.182867 25 6 0 2.267271 1.847990 -1.322862 26 6 0 5.072383 -0.185850 -0.402154 27 6 0 6.890837 -1.280047 0.953628 28 6 0 5.125627 0.015689 2.007156 29 6 0 6.244044 -0.728530 2.134605 30 1 0 -4.099171 -0.217496 2.607557 31 1 0 -2.720339 -2.893544 -0.721764 32 1 0 -6.549868 2.645104 0.759421 33 1 0 -6.002207 -1.265583 -0.346968 34 1 0 1.986486 3.753366 -0.055329 35 1 0 1.790724 3.347644 -2.497662 36 1 0 6.612442 -1.307849 -1.099831 37 1 0 0.551010 0.091204 -2.523011 38 1 0 1.931505 -0.902232 -1.953531 39 1 0 3.113117 1.416012 1.774102 40 1 0 0.522917 1.196036 -0.234631 41 1 0 4.218241 2.558911 -0.551810 42 1 0 2.840571 1.459006 -2.165153 43 1 0 4.613068 0.431971 2.867604 44 1 0 6.676784 -0.938806 3.103394 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2971658 0.0522882 0.0508540 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3703.6974488900 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17438104 A.U. after 12 cycles Convg = 0.4267D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000485669 RMS 0.000104723 Step number 54 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 1.92D-01 DXMaxT set to 5.75D-01 Eigenvalues --- 0.00184 0.00227 0.00351 0.00425 0.00448 Eigenvalues --- 0.00586 0.00768 0.00916 0.01207 0.01315 Eigenvalues --- 0.01601 0.02371 0.02574 0.02605 0.02635 Eigenvalues --- 0.02711 0.02803 0.02868 0.02884 0.03384 Eigenvalues --- 0.03589 0.03854 0.04244 0.04259 0.04686 Eigenvalues --- 0.05220 0.05298 0.05322 0.05349 0.05532 Eigenvalues --- 0.05747 0.05754 0.06039 0.06636 0.06698 Eigenvalues --- 0.07026 0.07787 0.08339 0.08814 0.11331 Eigenvalues --- 0.12087 0.13564 0.14115 0.14369 0.14680 Eigenvalues --- 0.14888 0.15378 0.15625 0.15715 0.15973 Eigenvalues --- 0.15979 0.16011 0.16057 0.16116 0.16206 Eigenvalues --- 0.16483 0.16593 0.17200 0.17482 0.17601 Eigenvalues --- 0.18481 0.18921 0.19181 0.20681 0.21182 Eigenvalues --- 0.21656 0.21815 0.22296 0.22459 0.22660 Eigenvalues --- 0.23195 0.23650 0.23892 0.24745 0.24918 Eigenvalues --- 0.25241 0.26164 0.26924 0.28225 0.28432 Eigenvalues --- 0.30470 0.32171 0.33698 0.33852 0.34081 Eigenvalues --- 0.34323 0.34409 0.34911 0.36166 0.37548 Eigenvalues --- 0.38564 0.40647 0.41960 0.42681 0.46740 Eigenvalues --- 0.48466 0.48500 0.49051 0.51073 0.51323 Eigenvalues --- 0.51402 0.52548 0.54440 0.55274 0.58397 Eigenvalues --- 0.60904 0.61208 0.61656 0.63166 0.66701 Eigenvalues --- 0.75712 0.77600 0.77859 0.79653 0.89876 Eigenvalues --- 0.91413 0.93665 0.94517 0.95366 0.96888 Eigenvalues --- 0.98483 0.98708 0.99934 1.00501 1.01369 Eigenvalues --- 1.033671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: -0.266 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.16028 0.21389 -0.16563 0.01053 -0.33343 DIIS coeff's: 0.06226 0.30747 -0.25537 Cosine: 0.923 > 0.500 Length: 1.321 GDIIS step was calculated using 8 of the last 54 vectors. Iteration 1 RMS(Cart)= 0.07229257 RMS(Int)= 0.00051832 Iteration 2 RMS(Cart)= 0.00217227 RMS(Int)= 0.00000803 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000802 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99444 -0.00021 -0.00022 -0.00069 -0.00091 2.99353 R2 3.09008 -0.00049 -0.00030 -0.00085 -0.00115 3.08893 R3 2.99565 -0.00003 0.00024 0.00027 0.00050 2.99616 R4 2.83077 0.00022 -0.00002 0.00046 0.00044 2.83121 R5 3.20890 0.00005 -0.00053 0.00062 0.00009 3.20899 R6 2.99516 -0.00018 -0.00002 -0.00042 -0.00044 2.99473 R7 3.00316 -0.00004 -0.00018 -0.00023 -0.00041 3.00275 R8 2.78330 -0.00009 0.00001 -0.00001 -0.00000 2.78330 R9 3.12234 0.00046 0.00068 0.00198 0.00265 3.12499 R10 2.99941 -0.00023 0.00014 -0.00037 -0.00023 2.99918 R11 3.00627 -0.00028 0.00005 -0.00041 -0.00036 3.00591 R12 2.81142 0.00005 -0.00004 0.00009 0.00005 2.81147 R13 2.74379 -0.00006 -0.00016 0.00036 0.00020 2.74399 R14 1.86981 0.00010 -0.00036 0.00029 -0.00007 1.86974 R15 1.86587 -0.00018 -0.00037 -0.00022 -0.00059 1.86528 R16 1.86167 0.00020 0.00033 0.00070 0.00103 1.86270 R17 1.83784 -0.00013 0.00005 -0.00008 -0.00003 1.83781 R18 2.67186 0.00024 -0.00025 0.00045 0.00020 2.67206 R19 1.84673 -0.00003 0.00002 -0.00023 -0.00022 1.84651 R20 2.69852 -0.00004 -0.00020 -0.00060 -0.00079 2.69773 R21 1.83190 -0.00000 -0.00006 -0.00007 -0.00014 1.83177 R22 2.67220 -0.00000 0.00040 -0.00014 0.00027 2.67247 R23 2.70086 0.00007 -0.00024 0.00042 0.00018 2.70104 R24 2.31289 0.00001 -0.00003 -0.00015 -0.00018 2.31270 R25 2.30262 -0.00000 -0.00001 -0.00003 -0.00004 2.30258 R26 2.77889 -0.00012 -0.00040 -0.00011 -0.00051 2.77838 R27 2.64395 -0.00018 0.00010 0.00002 0.00012 2.64407 R28 2.61350 0.00003 -0.00006 0.00007 0.00001 2.61351 R29 2.60534 -0.00000 0.00008 0.00004 0.00012 2.60546 R30 2.67340 -0.00002 0.00006 -0.00005 0.00000 2.67341 R31 1.91681 -0.00007 0.00003 -0.00009 -0.00006 1.91675 R32 2.86681 -0.00005 0.00045 -0.00051 -0.00005 2.86676 R33 2.06741 -0.00002 0.00016 -0.00025 -0.00008 2.06732 R34 2.06256 0.00002 -0.00017 0.00005 -0.00012 2.06244 R35 2.92220 -0.00014 0.00049 -0.00047 0.00003 2.92222 R36 2.06783 -0.00004 -0.00001 -0.00001 -0.00002 2.06780 R37 2.90721 0.00005 -0.00013 -0.00023 -0.00038 2.90683 R38 2.07643 0.00004 -0.00002 0.00017 0.00015 2.07658 R39 2.92982 -0.00029 0.00020 -0.00180 -0.00160 2.92822 R40 2.07270 0.00005 0.00002 0.00028 0.00030 2.07300 R41 2.06096 0.00010 0.00004 0.00016 0.00020 2.06116 R42 2.74968 -0.00007 0.00003 -0.00008 -0.00004 2.74963 R43 2.55005 -0.00001 0.00000 -0.00002 -0.00001 2.55004 R44 2.04961 -0.00006 0.00004 -0.00011 -0.00007 2.04954 R45 2.04408 -0.00005 0.00004 -0.00010 -0.00006 2.04402 A1 1.84451 0.00004 0.00018 0.00052 0.00070 1.84521 A2 1.79904 0.00017 -0.00110 0.00068 -0.00042 1.79861 A3 1.99330 -0.00001 0.00067 -0.00099 -0.00032 1.99298 A4 1.83187 -0.00029 0.00052 -0.00041 0.00012 1.83199 A5 1.90752 0.00024 -0.00098 0.00167 0.00069 1.90821 A6 2.06855 -0.00016 0.00069 -0.00131 -0.00063 2.06793 A7 1.76171 -0.00015 0.00047 0.00036 0.00084 1.76255 A8 1.78941 0.00001 0.00052 -0.00104 -0.00051 1.78889 A9 1.93330 0.00011 -0.00014 0.00046 0.00032 1.93363 A10 1.76335 -0.00002 -0.00078 0.00070 -0.00008 1.76327 A11 2.06384 0.00001 0.00014 -0.00029 -0.00015 2.06370 A12 2.10408 0.00001 -0.00008 -0.00021 -0.00030 2.10379 A13 1.81367 0.00020 -0.00059 0.00061 0.00002 1.81369 A14 1.81350 0.00006 -0.00008 0.00013 0.00005 1.81355 A15 1.89941 -0.00028 0.00043 -0.00117 -0.00074 1.89867 A16 1.77954 -0.00012 0.00024 -0.00003 0.00020 1.77974 A17 2.08671 0.00011 -0.00005 0.00077 0.00071 2.08743 A18 2.04043 0.00005 -0.00002 -0.00024 -0.00026 2.04017 A19 2.14743 0.00014 0.00206 -0.00151 0.00055 2.14798 A20 1.99451 -0.00020 -0.00096 0.00030 -0.00067 1.99384 A21 2.11268 -0.00009 -0.00106 -0.00024 -0.00130 2.11138 A22 1.90379 -0.00004 -0.00078 0.00087 0.00010 1.90388 A23 1.93374 -0.00003 0.00098 -0.00067 0.00031 1.93406 A24 1.91626 0.00005 -0.00085 0.00060 -0.00025 1.91601 A25 1.93721 -0.00000 -0.00004 -0.00016 -0.00019 1.93702 A26 1.83996 -0.00004 0.00087 -0.00024 0.00063 1.84059 A27 1.89323 0.00005 0.00022 0.00031 0.00053 1.89376 A28 1.94428 -0.00010 -0.00066 -0.00037 -0.00108 1.94320 A29 2.07901 -0.00012 0.00005 0.00075 0.00078 2.07978 A30 2.09119 0.00008 0.00017 -0.00046 -0.00031 2.09088 A31 2.10728 0.00004 0.00011 -0.00016 -0.00006 2.10722 A32 2.24658 -0.00001 0.00008 0.00000 0.00008 2.24666 A33 2.00940 -0.00000 0.00002 -0.00009 -0.00007 2.00933 A34 2.02715 0.00002 -0.00011 0.00010 -0.00001 2.02713 A35 1.93954 0.00012 0.00299 0.00066 0.00365 1.94319 A36 1.91324 -0.00004 -0.00111 0.00004 -0.00108 1.91216 A37 1.84645 -0.00012 -0.00241 -0.00064 -0.00305 1.84340 A38 1.92148 -0.00007 -0.00038 -0.00016 -0.00054 1.92094 A39 1.91674 0.00013 0.00060 0.00002 0.00063 1.91737 A40 1.92522 -0.00002 0.00027 0.00007 0.00033 1.92555 A41 1.91112 -0.00010 0.00087 -0.00103 -0.00015 1.91097 A42 1.88484 0.00004 0.00012 -0.00093 -0.00083 1.88401 A43 1.92170 0.00003 -0.00055 0.00081 0.00026 1.92196 A44 2.03001 -0.00001 0.00011 0.00021 0.00033 2.03034 A45 1.83964 0.00007 -0.00031 0.00068 0.00037 1.84000 A46 1.87484 -0.00002 -0.00034 0.00041 0.00008 1.87492 A47 1.91141 0.00011 0.00068 0.00066 0.00136 1.91276 A48 1.86183 -0.00003 0.00000 -0.00083 -0.00086 1.86096 A49 1.91467 -0.00003 -0.00042 -0.00016 -0.00057 1.91411 A50 1.95787 -0.00004 0.00054 0.00015 0.00071 1.95858 A51 1.92163 -0.00005 0.00002 0.00027 0.00028 1.92191 A52 1.89530 0.00004 -0.00085 -0.00014 -0.00099 1.89430 A53 1.87631 -0.00007 0.00037 -0.00160 -0.00123 1.87508 A54 1.91961 -0.00002 0.00040 -0.00104 -0.00063 1.91899 A55 1.93709 0.00006 -0.00012 0.00047 0.00034 1.93744 A56 1.81196 0.00007 -0.00064 0.00036 -0.00030 1.81166 A57 1.95049 -0.00000 -0.00000 0.00054 0.00055 1.95104 A58 1.96285 -0.00003 -0.00001 0.00112 0.00111 1.96396 A59 1.89957 -0.00001 -0.00028 -0.00058 -0.00084 1.89873 A60 1.95136 -0.00001 0.00040 0.00030 0.00072 1.95208 A61 1.94477 -0.00003 -0.00003 0.00104 0.00099 1.94576 A62 1.79936 0.00001 -0.00051 -0.00115 -0.00170 1.79766 A63 1.94025 -0.00001 0.00053 -0.00061 -0.00007 1.94018 A64 1.92362 0.00005 -0.00013 0.00080 0.00068 1.92430 A65 2.14707 -0.00013 -0.00004 -0.00011 -0.00015 2.14691 A66 2.14023 0.00014 0.00019 0.00005 0.00024 2.14046 A67 1.99579 -0.00001 -0.00015 0.00007 -0.00008 1.99571 A68 2.10131 0.00000 0.00003 -0.00002 0.00001 2.10132 A69 2.21849 -0.00002 -0.00002 0.00003 0.00001 2.21849 A70 1.96339 0.00002 -0.00001 -0.00001 -0.00002 1.96337 A71 2.15733 -0.00002 0.00002 0.00008 0.00011 2.15744 A72 1.99831 0.00005 -0.00016 0.00023 0.00007 1.99837 A73 2.12753 -0.00002 0.00014 -0.00032 -0.00018 2.12736 A74 2.09532 -0.00002 -0.00002 0.00000 -0.00002 2.09529 A75 2.06622 0.00003 -0.00009 0.00010 0.00000 2.06623 A76 2.12160 -0.00001 0.00011 -0.00009 0.00002 2.12163 D1 -1.76169 -0.00027 0.00037 0.00309 0.00346 -1.75822 D2 2.60330 -0.00002 0.00015 0.00310 0.00325 2.60655 D3 0.33558 0.00006 -0.00033 0.00494 0.00461 0.34019 D4 3.13742 0.00027 0.00296 -0.00047 0.00250 3.13992 D5 -1.25106 0.00035 0.00202 0.00032 0.00234 -1.24873 D6 0.98483 0.00011 0.00260 -0.00053 0.00207 0.98690 D7 2.73353 -0.00003 0.00635 -0.00134 0.00501 2.73853 D8 0.80590 -0.00003 0.00637 -0.00202 0.00436 0.81026 D9 -1.32869 -0.00001 0.00678 -0.00302 0.00377 -1.32492 D10 -2.69381 -0.00004 0.00200 -0.00352 -0.00152 -2.69532 D11 -0.87797 -0.00010 0.00144 -0.00294 -0.00150 -0.87947 D12 1.38891 -0.00002 0.00161 -0.00364 -0.00202 1.38689 D13 -1.73086 -0.00014 0.02022 0.00045 0.02066 -1.71021 D14 2.71568 -0.00011 0.01974 0.00127 0.02101 2.73668 D15 0.37962 -0.00011 0.02047 0.00114 0.02161 0.40122 D16 0.85347 0.00016 -0.00217 -0.00099 -0.00316 0.85031 D17 2.66804 -0.00000 -0.00175 -0.00067 -0.00243 2.66561 D18 -1.30328 0.00000 -0.00238 -0.00057 -0.00295 -1.30623 D19 -1.30548 -0.00003 -0.00251 0.00201 -0.00050 -1.30598 D20 3.12178 0.00001 -0.00254 0.00180 -0.00075 3.12104 D21 0.93593 0.00007 -0.00270 0.00264 -0.00006 0.93587 D22 0.80973 -0.00006 0.00371 -0.00301 0.00071 0.81043 D23 2.69106 0.00002 0.00353 -0.00269 0.00083 2.69189 D24 -1.31116 0.00007 0.00367 -0.00246 0.00121 -1.30995 D25 -1.85816 0.00032 -0.00074 0.00807 0.00732 -1.85084 D26 2.54356 0.00013 -0.00016 0.00738 0.00722 2.55078 D27 0.23450 0.00004 -0.00028 0.00655 0.00627 0.24077 D28 1.78326 -0.00027 -0.05494 -0.00943 -0.06436 1.71890 D29 -0.34467 -0.00022 -0.05567 -0.00969 -0.06536 -0.41003 D30 -2.42038 -0.00011 -0.05403 -0.00944 -0.06348 -2.48386 D31 -2.34068 -0.00005 -0.00258 -0.00418 -0.00674 -2.34742 D32 -0.37881 -0.00001 -0.00293 -0.00510 -0.00805 -0.38686 D33 1.80456 -0.00003 -0.00274 -0.00408 -0.00683 1.79773 D34 -2.63411 0.00005 -0.00004 -0.00238 -0.00244 -2.63656 D35 1.67293 0.00005 0.00051 -0.00082 -0.00029 1.67264 D36 -0.48842 0.00002 0.00041 -0.00287 -0.00246 -0.49087 D37 -2.29035 0.00000 -0.00151 0.00096 -0.00055 -2.29090 D38 -0.06425 -0.00005 -0.00069 -0.00012 -0.00081 -0.06506 D39 1.97790 -0.00004 -0.00133 0.00028 -0.00105 1.97685 D40 2.46060 0.00002 0.00370 0.00347 0.00717 2.46776 D41 0.33799 0.00003 0.00266 0.00341 0.00605 0.34405 D42 -1.71169 0.00001 0.00388 0.00412 0.00801 -1.70368 D43 1.15550 -0.00008 0.00031 -0.00402 -0.00372 1.15178 D44 -0.98653 -0.00004 -0.00064 -0.00209 -0.00273 -0.98926 D45 -3.06101 -0.00006 -0.00007 -0.00322 -0.00329 -3.06430 D46 -1.87241 -0.00006 -0.00250 -0.00536 -0.00787 -1.88028 D47 2.26874 -0.00001 -0.00345 -0.00343 -0.00688 2.26187 D48 0.19426 -0.00003 -0.00288 -0.00456 -0.00743 0.18683 D49 0.09070 -0.00003 -0.00208 -0.00183 -0.00391 0.08678 D50 -3.06557 0.00001 -0.00233 -0.00156 -0.00389 -3.06946 D51 3.11753 -0.00005 0.00076 -0.00050 0.00026 3.11779 D52 -0.03874 -0.00002 0.00051 -0.00022 0.00028 -0.03846 D53 3.06700 -0.00001 0.00228 0.00194 0.00422 3.07122 D54 -0.08077 -0.00003 0.00232 0.00146 0.00378 -0.07698 D55 0.04096 0.00003 -0.00057 0.00052 -0.00004 0.04092 D56 -3.10680 0.00001 -0.00052 0.00004 -0.00048 -3.10729 D57 -3.13660 0.00003 0.00033 -0.00113 -0.00080 -3.13740 D58 0.01961 -0.00001 0.00058 -0.00141 -0.00083 0.01878 D59 -0.00804 0.00004 -0.00056 -0.00000 -0.00057 -0.00861 D60 -3.13502 0.00000 -0.00031 -0.00028 -0.00059 -3.13561 D61 3.13994 0.00002 -0.00008 -0.00039 -0.00047 3.13947 D62 0.00037 0.00002 -0.00146 0.00246 0.00100 0.00137 D63 0.01149 0.00001 0.00082 -0.00153 -0.00071 0.01078 D64 -3.12808 0.00001 -0.00056 0.00132 0.00076 -3.12731 D65 1.15852 -0.00002 0.00292 -0.00454 -0.00161 1.15690 D66 -3.06093 -0.00001 0.00370 -0.00505 -0.00136 -3.06228 D67 -0.94816 -0.00002 0.00299 -0.00494 -0.00195 -0.95011 D68 -3.00155 -0.00005 0.00324 -0.00416 -0.00091 -3.00245 D69 -0.93780 -0.00004 0.00402 -0.00466 -0.00065 -0.93846 D70 1.17496 -0.00005 0.00331 -0.00455 -0.00124 1.17372 D71 -0.87843 -0.00003 0.00372 -0.00416 -0.00044 -0.87886 D72 1.18532 -0.00002 0.00450 -0.00467 -0.00018 1.18514 D73 -2.98510 -0.00003 0.00379 -0.00456 -0.00077 -2.98588 D74 1.80376 -0.00001 -0.00111 -0.00503 -0.00614 1.79762 D75 -0.23004 0.00002 -0.00142 -0.00333 -0.00475 -0.23479 D76 -2.34979 0.00001 -0.00101 -0.00518 -0.00619 -2.35598 D77 -2.32372 -0.00012 0.00022 -0.00699 -0.00677 -2.33050 D78 1.92567 -0.00010 -0.00009 -0.00530 -0.00539 1.92028 D79 -0.19408 -0.00010 0.00032 -0.00714 -0.00683 -0.20091 D80 -0.26850 -0.00005 -0.00034 -0.00570 -0.00604 -0.27454 D81 -2.30229 -0.00003 -0.00066 -0.00401 -0.00466 -2.30695 D82 1.86114 -0.00003 -0.00025 -0.00586 -0.00610 1.85505 D83 -2.53567 -0.00002 -0.00358 -0.00468 -0.00825 -2.54392 D84 -0.46159 -0.00003 -0.00350 -0.00519 -0.00868 -0.47027 D85 1.59911 0.00003 -0.00369 -0.00518 -0.00888 1.59023 D86 1.65464 -0.00011 -0.00473 -0.00504 -0.00977 1.64487 D87 -2.55447 -0.00012 -0.00465 -0.00555 -0.01020 -2.56467 D88 -0.49377 -0.00007 -0.00484 -0.00555 -0.01040 -0.50417 D89 -0.47322 -0.00005 -0.00451 -0.00539 -0.00990 -0.48312 D90 1.60086 -0.00006 -0.00443 -0.00590 -0.01033 1.59053 D91 -2.62164 -0.00001 -0.00463 -0.00589 -0.01052 -2.63216 D92 0.44391 0.00006 0.00208 0.00608 0.00816 0.45207 D93 -1.59378 0.00007 0.00251 0.00727 0.00977 -1.58401 D94 2.61710 0.00005 0.00223 0.00823 0.01047 2.62757 D95 2.44710 0.00000 0.00236 0.00397 0.00632 2.45341 D96 0.40941 0.00001 0.00278 0.00516 0.00793 0.41733 D97 -1.66290 -0.00001 0.00251 0.00612 0.00863 -1.65427 D98 -1.72462 0.00002 0.00195 0.00544 0.00738 -1.71724 D99 2.52087 0.00003 0.00237 0.00663 0.00899 2.52986 D100 0.44857 0.00002 0.00210 0.00759 0.00969 0.45826 D101 -3.14119 -0.00001 -0.00019 0.00113 0.00094 -3.14025 D102 -0.00921 0.00001 -0.00074 0.00167 0.00093 -0.00828 D103 -0.00179 -0.00001 0.00131 -0.00195 -0.00065 -0.00243 D104 3.13019 0.00000 0.00076 -0.00142 -0.00065 3.12953 D105 -0.01871 -0.00001 -0.00043 0.00068 0.00025 -0.01846 D106 3.13281 -0.00002 0.00014 0.00012 0.00026 3.13307 D107 3.12949 0.00001 -0.00047 0.00119 0.00072 3.13021 D108 -0.00216 -0.00000 0.00009 0.00063 0.00073 -0.00144 Item Value Threshold Converged? Maximum Force 0.000486 0.002500 YES RMS Force 0.000105 0.001667 YES Maximum Displacement 0.284779 0.010000 NO RMS Displacement 0.072949 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.885951 0.000000 3 P 2.761519 5.229574 0.000000 4 O 1.584110 1.698122 4.089034 0.000000 5 O 1.634593 3.749572 1.653675 2.566062 0.000000 6 O 4.014204 1.584741 6.539251 2.533925 4.980719 7 O 1.585497 4.052424 3.251463 2.481472 2.554247 8 O 3.160644 1.588987 5.583197 2.564403 4.396897 9 O 3.273793 5.318142 1.587098 4.603210 2.552644 10 O 4.066404 6.159464 1.590659 5.109188 2.555269 11 O 7.168166 6.377896 8.738847 5.922944 7.277630 12 O 6.432449 5.040012 7.894961 5.085775 6.336926 13 O 5.639508 4.234591 7.986704 4.175009 6.410829 14 O 1.498212 3.160585 3.132913 2.588243 2.556951 15 O 3.536746 1.472857 5.233147 2.613104 3.802221 16 O 3.094620 5.922438 1.487765 4.535393 2.555907 17 O 8.267923 6.129689 10.599843 6.700005 8.959408 18 O 11.327664 9.600522 13.897345 9.943539 12.374384 19 N 7.935890 6.488446 10.269986 6.511407 8.720801 20 N 9.621313 7.708220 12.115890 8.138299 10.529562 21 C 5.028103 2.643550 7.317635 3.458064 5.680493 22 C 6.816675 5.590395 8.992238 5.411681 7.445816 23 C 5.170333 3.515626 7.319862 3.631016 5.682711 24 C 7.238356 5.923776 9.127583 5.814043 7.560092 25 C 6.487714 4.811856 8.367971 4.992707 6.745008 26 C 8.509531 6.629412 10.914560 6.996542 9.310132 27 C 10.259992 8.602477 12.781674 8.864293 11.252474 28 C 8.575140 7.418472 10.925153 7.272195 9.456585 29 C 9.681484 8.397151 12.121477 8.380329 10.656613 30 H 2.125698 4.881538 2.772567 3.323944 2.601236 31 H 2.683455 2.147972 4.902463 2.627625 3.930377 32 H 4.570065 6.807699 2.141008 5.600170 3.108973 33 H 2.816020 4.705397 2.132900 4.131647 2.599912 34 H 6.931550 6.153484 8.303288 5.722132 6.851823 35 H 7.284956 5.741547 8.652056 5.942335 7.116868 36 H 10.161176 8.035722 12.672807 8.648357 11.065585 37 H 5.168521 2.697574 7.184241 3.683982 5.562853 38 H 5.953117 3.431130 8.339982 4.397947 6.716767 39 H 6.827429 6.055789 8.888464 5.574493 7.433378 40 H 4.396591 3.282542 6.364804 2.963818 4.749169 41 H 8.307102 6.835884 10.196841 6.855050 8.622105 42 H 7.170579 5.129875 9.132252 5.625716 7.489909 43 H 8.282853 7.492962 10.517721 7.098995 9.126153 44 H 10.288482 9.202697 12.706945 9.076347 11.304649 6 7 8 9 10 6 O 0.000000 7 O 4.769451 0.000000 8 O 2.449418 4.235711 0.000000 9 O 6.807898 4.160957 5.374368 0.000000 10 O 7.449794 4.576795 6.768719 2.469085 0.000000 11 O 5.518256 7.084274 7.708226 9.814934 8.968806 12 O 4.460696 6.934728 6.562074 8.673921 7.993236 13 O 2.924301 5.694911 5.184731 8.734444 8.723124 14 O 4.486560 2.650307 2.764037 2.896495 4.560272 15 O 2.624809 4.931185 2.659418 5.175628 5.846294 16 O 7.058234 2.829919 6.120473 2.658005 2.623841 17 O 4.646043 8.578985 7.006535 11.166713 11.209519 18 O 8.025163 11.176832 9.958009 14.527940 14.770092 19 N 5.030456 7.812027 7.292307 11.073139 10.970308 20 N 6.131350 9.661679 8.288417 12.729098 12.880710 21 C 1.452057 5.746226 3.807937 7.704810 7.992156 22 C 4.310361 6.713116 6.595969 9.873306 9.604692 23 C 2.452099 5.553077 4.787438 8.004055 7.895455 24 C 4.812401 7.314759 7.179082 10.032519 9.498168 25 C 3.820767 6.885791 6.174020 9.102761 8.713248 26 C 5.089817 8.605308 7.390429 11.568623 11.607415 27 C 7.035414 10.103427 9.065388 13.460990 13.617005 28 C 5.987180 8.221165 8.063776 11.792386 11.704301 29 C 6.901799 9.329318 8.896416 12.926162 12.960859 30 H 5.713170 0.989426 5.026811 3.814942 4.100335 31 H 3.294308 3.824566 0.987066 4.564229 6.177349 32 H 7.994625 4.781515 7.463299 3.274300 0.972528 33 H 6.203497 3.842440 4.549672 0.985698 3.308551 34 H 5.477403 6.996186 7.590156 9.359584 8.398800 35 H 5.158366 7.862216 7.260104 9.372655 8.649331 36 H 6.465299 10.324874 8.576774 13.194653 13.426544 37 H 2.090177 6.105222 4.025047 7.480567 7.697132 38 H 2.037885 6.621459 4.302976 8.661492 9.060054 39 H 4.912485 6.480928 7.020832 9.900158 9.502926 40 H 2.672650 4.734749 4.660947 7.166234 6.889144 41 H 5.644636 8.403581 8.065618 11.079324 10.526338 42 H 4.028938 7.691888 6.407085 9.734647 9.494122 43 H 6.186597 7.753836 8.153350 11.488581 11.288995 44 H 7.746753 9.797150 9.618948 13.552623 13.586539 11 12 13 14 15 11 O 0.000000 12 O 2.631332 0.000000 13 O 3.199064 3.543452 0.000000 14 O 8.479089 7.538937 6.624130 0.000000 15 O 6.687238 4.838055 5.064703 3.743280 0.000000 16 O 8.978810 8.553271 8.201254 3.558774 6.237167 17 O 4.355249 4.282311 3.005282 9.045803 6.593241 18 O 7.485684 8.536457 6.090770 12.010662 10.489097 19 N 3.588934 4.784864 2.355657 8.902060 7.278321 20 N 5.642510 6.334501 4.189261 10.360630 8.446759 21 C 4.584599 3.270057 2.408028 5.692562 3.071463 22 C 2.387649 3.617416 1.414208 7.910807 6.299889 23 C 3.117775 2.412195 1.429327 6.163890 3.999058 24 C 1.413994 2.466850 2.395597 8.398602 6.285949 25 C 2.428094 1.427575 2.380593 7.528070 4.952368 26 C 4.398910 4.976320 2.971475 9.334496 7.298041 27 C 6.298748 7.402562 4.924197 11.017081 9.483280 28 C 4.406985 6.014335 3.332574 9.544751 8.355355 29 C 5.668429 7.180335 4.481851 10.550477 9.369696 30 H 7.754124 7.633144 6.609086 2.981909 5.613080 31 H 8.262693 7.150511 5.898259 1.912221 3.012348 32 H 8.992550 8.248837 8.989102 5.223674 6.581587 33 H 9.692414 8.545504 8.306393 2.069474 4.709974 34 H 0.977132 1.966935 3.605626 8.245448 6.263592 35 H 3.165725 0.969329 4.299313 8.334337 5.378748 36 H 6.342378 6.726047 4.861043 10.813104 8.683490 37 H 4.934604 3.038084 3.351782 5.775410 2.554661 38 H 4.985817 3.847412 2.589612 6.499897 3.897772 39 H 2.340494 4.178709 2.064453 8.019321 6.845373 40 H 3.105871 2.434807 2.075546 5.546528 3.722553 41 H 2.077222 3.070750 3.239440 9.432654 7.135658 42 H 3.314891 2.090019 2.905957 8.070126 5.182186 43 H 4.216076 6.129759 3.461868 9.339297 8.476023 44 H 6.418360 8.119953 5.341988 11.157808 10.246980 16 17 18 19 20 16 O 0.000000 17 O 11.011302 0.000000 18 O 13.929666 4.570045 0.000000 19 N 10.379775 2.306763 4.061138 0.000000 20 N 12.310959 2.284487 2.287023 2.334351 0.000000 21 C 7.924425 3.560711 7.511398 4.323865 5.403761 22 C 9.141160 2.796008 5.528911 1.470254 3.694218 23 C 7.769640 3.331370 7.195122 3.465122 5.094739 24 C 9.448246 2.944575 6.415121 2.563154 4.403926 25 C 8.898683 2.936067 7.155396 3.457468 4.947804 26 C 11.166552 1.223831 3.591147 1.399180 1.378752 27 C 12.824435 3.619924 1.218472 2.845785 1.414705 28 C 10.858591 3.548743 3.576623 1.383010 2.675636 29 C 12.032568 4.070336 2.396086 2.408290 2.386111 30 H 1.987470 9.513976 12.100257 8.700429 10.604731 31 H 5.415913 7.911240 10.818097 8.069367 9.182025 32 H 2.658348 11.557912 15.019239 11.161730 13.171435 33 H 2.994453 10.697778 13.943310 10.640612 12.192246 34 H 8.669286 4.759155 8.282046 4.365719 6.321920 35 H 9.387500 4.434312 8.775706 5.244972 6.552075 36 H 12.951247 2.472073 2.482197 3.240936 1.014298 37 H 7.976255 4.157520 8.382682 5.196633 6.202287 38 H 8.914292 2.848545 6.724609 3.989278 4.627471 39 H 8.879276 3.842521 5.920319 2.052991 4.386310 40 H 6.799026 4.397654 8.107999 4.236396 6.079359 41 H 10.540365 2.733211 6.013050 2.633017 4.045003 42 H 9.739537 2.330829 6.830105 3.586356 4.553766 43 H 10.335213 4.384478 4.508949 2.081583 3.757433 44 H 12.504908 5.151922 2.704527 3.389335 3.376984 21 22 23 24 25 21 C 0.000000 22 C 3.568669 0.000000 23 C 1.517025 2.348175 0.000000 24 C 3.722889 1.546373 2.416503 0.000000 25 C 2.536195 2.436299 1.538227 1.549548 0.000000 26 C 4.228730 2.474718 3.771284 3.099558 3.580498 27 C 6.481878 4.313345 6.050384 5.241324 6.023839 28 C 5.501818 2.468879 4.623053 3.683282 4.752184 29 C 6.455259 3.732910 5.766103 4.855848 5.861621 30 H 6.661155 7.564150 6.429885 8.104658 7.699399 31 H 4.636815 7.292686 5.485852 7.865512 6.885597 32 H 8.487583 9.768356 8.229654 9.651100 8.997390 33 H 7.219570 9.520089 7.640830 9.786359 8.834493 34 H 4.494072 3.095346 3.118828 1.921115 2.306846 35 H 3.861011 4.242862 3.206942 2.920086 1.963654 36 H 5.689410 4.493478 5.594703 5.028443 5.369929 37 H 1.093980 4.367884 2.153311 4.175512 2.733951 38 H 1.091397 3.606612 2.148792 3.876535 2.842492 39 H 4.373820 1.094235 3.041059 2.145235 3.240110 40 H 2.157687 2.919026 1.098880 2.902980 2.156008 41 H 4.451089 2.203139 3.335077 1.096982 2.215155 42 H 2.604563 2.971576 2.183412 2.181967 1.090720 43 H 5.817836 2.581075 4.770027 3.828798 5.004323 44 H 7.407221 4.593996 6.681637 5.754046 6.837183 26 27 28 29 30 26 C 0.000000 27 C 2.518479 0.000000 28 C 2.418334 2.429941 0.000000 29 C 2.846571 1.455044 1.349423 0.000000 30 H 9.537100 11.020958 9.073698 10.196606 0.000000 31 H 8.263539 9.910716 8.786742 9.656676 4.487343 32 H 11.891999 13.848557 11.828958 13.108557 4.195499 33 H 11.084581 12.912827 11.346756 12.425711 3.663212 34 H 5.018480 7.099697 5.298974 6.557656 7.622236 35 H 5.250661 7.693718 6.515712 7.602388 8.548567 36 H 2.029129 2.072399 3.689832 3.306421 11.285069 37 H 5.008118 7.370754 6.445103 7.410657 6.951356 38 H 3.586722 5.777984 5.183018 5.960612 7.567810 39 H 3.338280 4.712562 2.461852 3.811081 7.264555 40 H 4.755266 6.935743 5.252537 6.484758 5.547210 41 H 2.885769 4.912731 3.715868 4.699488 9.199405 42 H 3.274320 5.787661 4.961525 5.893052 8.542098 43 H 3.359207 3.432435 1.084570 2.131554 8.544362 44 H 3.928155 2.187137 2.125748 1.081650 10.625774 31 32 33 34 35 31 H 0.000000 32 H 6.892053 0.000000 33 H 3.684400 4.102099 0.000000 34 H 8.105537 8.440283 9.298833 0.000000 35 H 7.878372 8.919904 9.265164 2.489735 0.000000 36 H 9.510383 13.770143 12.631873 6.937676 6.836150 37 H 4.787144 8.248530 7.059245 4.634171 3.479032 38 H 5.225714 9.567276 8.116827 5.027053 4.281896 39 H 7.617331 9.566257 9.595751 3.178113 4.874790 40 H 5.194969 7.176986 6.887440 2.938046 3.371439 41 H 8.803476 10.678654 10.828234 2.577785 3.206398 42 H 7.206706 9.847274 9.411167 3.235957 2.187776 43 H 8.784909 11.336763 11.091996 5.144897 6.724512 44 H 10.332886 13.688067 13.051378 7.346697 8.573131 36 37 38 39 40 36 H 0.000000 37 H 6.392039 0.000000 38 H 4.789599 1.793716 0.000000 39 H 5.284525 5.175218 4.550991 0.000000 40 H 6.640662 2.540583 3.056882 3.279515 0.000000 41 H 4.587062 4.846404 4.393254 2.815649 3.944970 42 H 4.786150 2.698449 2.540477 3.945857 3.029027 43 H 4.771124 6.763442 5.687064 2.099510 5.188473 44 H 4.219792 8.391219 6.951183 4.472159 7.320029 41 42 43 44 41 H 0.000000 42 H 2.392571 0.000000 43 H 4.039385 5.425620 0.000000 44 H 5.618232 6.933527 2.488496 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.383219 -0.691886 0.663478 2 15 0 -1.403943 -1.366216 -1.325607 3 15 0 -5.781937 0.676309 0.676818 4 8 0 -1.926019 -0.537643 0.061665 5 8 0 -4.211328 0.625113 0.161836 6 8 0 0.160695 -1.413207 -1.078418 7 8 0 -3.155267 -0.465333 2.216061 8 8 0 -1.808133 -2.868347 -1.001392 9 8 0 -6.517493 -0.395037 -0.234256 10 8 0 -6.333578 2.046275 0.085987 11 8 0 2.535362 3.343425 0.400286 12 8 0 1.372892 2.800827 -1.897139 13 8 0 2.180777 0.164875 0.328872 14 8 0 -4.102810 -1.928873 0.219979 15 8 0 -1.897190 -0.705231 -2.545900 16 8 0 -5.806205 0.523314 2.156496 17 8 0 4.572811 -0.014490 -1.481576 18 8 0 7.876592 -1.856641 1.082956 19 7 0 4.482333 0.354284 0.793721 20 7 0 6.200904 -0.910481 -0.152894 21 6 0 1.045526 -0.447104 -1.704668 22 6 0 3.201633 1.070337 0.700322 23 6 0 1.397394 0.678662 -0.750622 24 6 0 3.155068 2.267893 -0.276897 25 6 0 2.242918 1.771315 -1.426894 26 6 0 5.048454 -0.184505 -0.366847 27 6 0 6.856637 -1.190178 1.069061 28 6 0 5.043783 0.108985 2.033607 29 6 0 6.172967 -0.607560 2.213746 30 1 0 -4.005954 -0.173874 2.628792 31 1 0 -2.742523 -2.920181 -0.687500 32 1 0 -6.426904 2.714941 0.785978 33 1 0 -5.986744 -1.224961 -0.267898 34 1 0 1.891646 3.714488 -0.234324 35 1 0 1.780255 3.217975 -2.671504 36 1 0 6.624395 -1.302039 -0.987243 37 1 0 0.569444 -0.042835 -2.602834 38 1 0 1.946380 -1.002894 -1.970577 39 1 0 3.012005 1.459807 1.705163 40 1 0 0.481362 1.139922 -0.356084 41 1 0 4.156679 2.547762 -0.625922 42 1 0 2.846474 1.357923 -2.235903 43 1 0 4.504584 0.547576 2.866191 44 1 0 6.587602 -0.772600 3.199042 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2919899 0.0530505 0.0518084 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3711.9076570693 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17441437 A.U. after 11 cycles Convg = 0.8413D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000263563 RMS 0.000075377 Step number 55 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.92D+00 RLast= 1.29D-01 DXMaxT set to 5.75D-01 Eigenvalues --- 0.00189 0.00209 0.00347 0.00403 0.00465 Eigenvalues --- 0.00584 0.00762 0.00859 0.01208 0.01348 Eigenvalues --- 0.01598 0.02395 0.02570 0.02605 0.02622 Eigenvalues --- 0.02692 0.02805 0.02878 0.03041 0.03392 Eigenvalues --- 0.03454 0.03694 0.04248 0.04250 0.04683 Eigenvalues --- 0.05227 0.05286 0.05326 0.05350 0.05540 Eigenvalues --- 0.05743 0.05774 0.06046 0.06642 0.06661 Eigenvalues --- 0.07025 0.07782 0.08364 0.08857 0.11318 Eigenvalues --- 0.12097 0.13578 0.14136 0.14411 0.14737 Eigenvalues --- 0.14907 0.15480 0.15629 0.15721 0.15974 Eigenvalues --- 0.15979 0.16013 0.16057 0.16173 0.16201 Eigenvalues --- 0.16480 0.16790 0.17234 0.17493 0.17568 Eigenvalues --- 0.18487 0.18978 0.19204 0.20706 0.21327 Eigenvalues --- 0.21666 0.21841 0.22293 0.22458 0.22671 Eigenvalues --- 0.23225 0.23648 0.23984 0.24744 0.24960 Eigenvalues --- 0.25270 0.26218 0.26984 0.28287 0.28384 Eigenvalues --- 0.30579 0.32113 0.33709 0.33845 0.34097 Eigenvalues --- 0.34329 0.34413 0.34913 0.36144 0.37532 Eigenvalues --- 0.38534 0.41281 0.42102 0.42901 0.46800 Eigenvalues --- 0.48491 0.48585 0.49038 0.51075 0.51326 Eigenvalues --- 0.51698 0.53117 0.54553 0.55388 0.58628 Eigenvalues --- 0.60999 0.61498 0.61939 0.63536 0.66610 Eigenvalues --- 0.75569 0.77627 0.77801 0.79589 0.90083 Eigenvalues --- 0.91226 0.93849 0.94571 0.95413 0.96963 Eigenvalues --- 0.98478 0.98688 0.99995 1.00505 1.01491 Eigenvalues --- 1.033591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.97521 0.08012 -0.09389 0.01375 0.02222 DIIS coeff's: -0.13882 0.02842 0.25376 -0.14076 Cosine: 0.816 > 0.500 Length: 1.104 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.01025988 RMS(Int)= 0.00001353 Iteration 2 RMS(Cart)= 0.00005120 RMS(Int)= 0.00000634 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000634 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99353 0.00009 -0.00018 -0.00013 -0.00031 2.99323 R2 3.08893 -0.00023 -0.00013 -0.00067 -0.00079 3.08814 R3 2.99616 -0.00018 0.00028 0.00005 0.00032 2.99648 R4 2.83121 0.00002 0.00000 0.00018 0.00018 2.83139 R5 3.20899 0.00018 -0.00014 0.00027 0.00013 3.20912 R6 2.99473 0.00013 -0.00019 -0.00002 -0.00022 2.99451 R7 3.00275 0.00009 0.00004 0.00007 0.00011 3.00286 R8 2.78330 -0.00008 -0.00000 0.00002 0.00002 2.78332 R9 3.12499 -0.00009 0.00055 0.00097 0.00152 3.12651 R10 2.99918 -0.00022 -0.00001 -0.00035 -0.00036 2.99882 R11 3.00591 -0.00020 0.00008 -0.00017 -0.00008 3.00583 R12 2.81147 -0.00002 -0.00007 0.00002 -0.00005 2.81141 R13 2.74399 -0.00007 0.00013 0.00013 0.00025 2.74424 R14 1.86974 0.00012 -0.00021 0.00025 0.00003 1.86978 R15 1.86528 0.00011 -0.00037 0.00028 -0.00009 1.86520 R16 1.86270 -0.00021 0.00029 -0.00001 0.00029 1.86299 R17 1.83781 -0.00010 0.00003 -0.00007 -0.00004 1.83777 R18 2.67206 0.00026 0.00005 0.00075 0.00081 2.67287 R19 1.84651 0.00009 0.00003 0.00008 0.00011 1.84662 R20 2.69773 0.00011 -0.00029 0.00007 -0.00021 2.69751 R21 1.83177 0.00006 0.00001 0.00010 0.00012 1.83188 R22 2.67247 0.00004 0.00012 0.00015 0.00027 2.67274 R23 2.70104 -0.00005 -0.00012 0.00015 0.00003 2.70107 R24 2.31270 0.00005 -0.00008 0.00003 -0.00004 2.31266 R25 2.30258 0.00003 -0.00002 0.00004 0.00002 2.30260 R26 2.77838 0.00019 -0.00031 0.00026 -0.00004 2.77833 R27 2.64407 -0.00004 0.00020 -0.00005 0.00014 2.64421 R28 2.61351 0.00006 0.00003 0.00003 0.00006 2.61357 R29 2.60546 -0.00003 0.00002 -0.00001 0.00001 2.60547 R30 2.67341 -0.00004 -0.00001 -0.00007 -0.00007 2.67333 R31 1.91675 -0.00003 0.00001 -0.00008 -0.00006 1.91668 R32 2.86676 -0.00004 -0.00007 -0.00040 -0.00047 2.86629 R33 2.06732 0.00001 -0.00005 -0.00006 -0.00011 2.06721 R34 2.06244 -0.00001 0.00001 0.00005 0.00006 2.06250 R35 2.92222 -0.00012 0.00014 -0.00050 -0.00036 2.92187 R36 2.06780 -0.00005 0.00003 -0.00010 -0.00007 2.06773 R37 2.90683 0.00015 -0.00001 0.00039 0.00037 2.90720 R38 2.07658 -0.00001 0.00001 -0.00001 0.00001 2.07659 R39 2.92822 -0.00015 -0.00016 -0.00062 -0.00078 2.92744 R40 2.07300 0.00003 0.00005 0.00002 0.00007 2.07307 R41 2.06116 -0.00008 0.00001 -0.00011 -0.00010 2.06107 R42 2.74963 -0.00010 0.00004 -0.00019 -0.00014 2.74949 R43 2.55004 -0.00001 -0.00002 0.00001 -0.00001 2.55003 R44 2.04954 -0.00003 0.00001 -0.00008 -0.00007 2.04947 R45 2.04402 -0.00002 0.00001 -0.00007 -0.00007 2.04396 A1 1.84521 -0.00001 -0.00019 0.00046 0.00027 1.84549 A2 1.79861 0.00014 -0.00007 0.00050 0.00043 1.79904 A3 1.99298 0.00007 0.00027 -0.00006 0.00020 1.99318 A4 1.83199 -0.00015 0.00026 -0.00044 -0.00018 1.83180 A5 1.90821 0.00003 -0.00021 0.00036 0.00015 1.90837 A6 2.06793 -0.00009 -0.00007 -0.00073 -0.00080 2.06713 A7 1.76255 0.00006 -0.00020 -0.00006 -0.00025 1.76230 A8 1.78889 0.00018 -0.00009 0.00044 0.00035 1.78924 A9 1.93363 -0.00011 0.00013 -0.00014 -0.00001 1.93361 A10 1.76327 -0.00016 0.00033 -0.00044 -0.00011 1.76316 A11 2.06370 -0.00004 -0.00001 -0.00009 -0.00010 2.06359 A12 2.10379 0.00009 -0.00018 0.00030 0.00012 2.10391 A13 1.81369 0.00003 -0.00030 0.00024 -0.00007 1.81362 A14 1.81355 0.00008 0.00008 0.00013 0.00021 1.81376 A15 1.89867 -0.00009 0.00011 -0.00048 -0.00038 1.89830 A16 1.77974 -0.00016 0.00002 -0.00044 -0.00042 1.77932 A17 2.08743 0.00003 0.00017 0.00013 0.00030 2.08773 A18 2.04017 0.00011 -0.00011 0.00043 0.00032 2.04049 A19 2.14798 0.00004 0.00013 -0.00072 -0.00059 2.14739 A20 1.99384 -0.00014 -0.00003 -0.00050 -0.00053 1.99331 A21 2.11138 -0.00013 -0.00002 -0.00001 -0.00004 2.11134 A22 1.90388 -0.00005 0.00007 -0.00013 -0.00006 1.90382 A23 1.93406 -0.00003 -0.00001 -0.00055 -0.00056 1.93350 A24 1.91601 0.00008 -0.00029 0.00048 0.00019 1.91620 A25 1.93702 0.00004 -0.00032 0.00022 -0.00010 1.93692 A26 1.84059 0.00003 0.00045 -0.00016 0.00029 1.84088 A27 1.89376 0.00004 -0.00003 0.00025 0.00022 1.89398 A28 1.94320 -0.00003 -0.00016 -0.00054 -0.00072 1.94248 A29 2.07978 0.00015 0.00002 0.00045 0.00052 2.08031 A30 2.09088 -0.00012 -0.00004 -0.00041 -0.00040 2.09049 A31 2.10722 -0.00003 -0.00004 -0.00002 -0.00003 2.10719 A32 2.24666 0.00002 0.00005 0.00005 0.00011 2.24677 A33 2.00933 -0.00002 -0.00003 -0.00011 -0.00014 2.00919 A34 2.02713 -0.00000 -0.00003 0.00006 0.00004 2.02717 A35 1.94319 0.00003 -0.00069 -0.00032 -0.00101 1.94217 A36 1.91216 -0.00002 0.00022 -0.00002 0.00020 1.91235 A37 1.84340 -0.00002 0.00070 -0.00047 0.00023 1.84363 A38 1.92094 0.00000 -0.00010 0.00022 0.00012 1.92106 A39 1.91737 -0.00003 -0.00011 0.00022 0.00011 1.91748 A40 1.92555 0.00003 0.00001 0.00035 0.00036 1.92592 A41 1.91097 0.00003 0.00013 0.00003 0.00016 1.91113 A42 1.88401 -0.00002 -0.00009 -0.00012 -0.00022 1.88379 A43 1.92196 -0.00001 -0.00004 0.00015 0.00011 1.92207 A44 2.03034 0.00005 0.00010 0.00039 0.00049 2.03083 A45 1.84000 -0.00006 0.00006 -0.00024 -0.00018 1.83982 A46 1.87492 -0.00000 -0.00016 -0.00021 -0.00037 1.87455 A47 1.91276 -0.00014 0.00004 -0.00111 -0.00107 1.91169 A48 1.86096 0.00002 -0.00030 -0.00078 -0.00108 1.85988 A49 1.91411 0.00003 0.00022 0.00037 0.00059 1.91469 A50 1.95858 0.00012 -0.00002 0.00077 0.00075 1.95933 A51 1.92191 0.00003 -0.00006 0.00031 0.00025 1.92216 A52 1.89430 -0.00006 0.00013 0.00042 0.00055 1.89486 A53 1.87508 -0.00007 -0.00007 -0.00064 -0.00072 1.87436 A54 1.91899 -0.00004 0.00016 -0.00053 -0.00036 1.91862 A55 1.93744 0.00006 0.00002 0.00003 0.00005 1.93749 A56 1.81166 0.00011 -0.00012 0.00002 -0.00009 1.81157 A57 1.95104 -0.00005 -0.00004 0.00034 0.00030 1.95134 A58 1.96396 -0.00001 0.00003 0.00072 0.00074 1.96470 A59 1.89873 0.00010 0.00015 0.00068 0.00083 1.89956 A60 1.95208 0.00001 0.00016 0.00023 0.00038 1.95246 A61 1.94576 -0.00004 0.00024 0.00005 0.00029 1.94606 A62 1.79766 -0.00008 -0.00014 -0.00068 -0.00082 1.79684 A63 1.94018 0.00002 -0.00034 -0.00025 -0.00059 1.93958 A64 1.92430 -0.00001 -0.00010 -0.00007 -0.00017 1.92413 A65 2.14691 0.00010 0.00008 0.00024 0.00033 2.14725 A66 2.14046 -0.00009 -0.00003 -0.00019 -0.00021 2.14025 A67 1.99571 -0.00001 -0.00005 -0.00005 -0.00012 1.99559 A68 2.10132 -0.00001 -0.00000 -0.00001 -0.00002 2.10130 A69 2.21849 -0.00001 0.00001 -0.00004 -0.00004 2.21846 A70 1.96337 0.00002 -0.00000 0.00006 0.00006 1.96343 A71 2.15744 0.00002 0.00003 0.00008 0.00010 2.15753 A72 1.99837 0.00002 -0.00005 0.00019 0.00015 1.99852 A73 2.12736 -0.00003 0.00001 -0.00026 -0.00024 2.12711 A74 2.09529 -0.00002 0.00001 -0.00009 -0.00008 2.09521 A75 2.06623 0.00004 -0.00001 0.00020 0.00019 2.06642 A76 2.12163 -0.00001 -0.00000 -0.00011 -0.00011 2.12151 D1 -1.75822 -0.00007 -0.00113 -0.00127 -0.00239 -1.76062 D2 2.60655 0.00004 -0.00132 -0.00113 -0.00245 2.60410 D3 0.34019 0.00001 -0.00135 -0.00054 -0.00189 0.33830 D4 3.13992 0.00000 -0.00079 -0.00121 -0.00199 3.13793 D5 -1.24873 0.00010 -0.00084 -0.00065 -0.00149 -1.25021 D6 0.98690 -0.00009 -0.00088 -0.00161 -0.00249 0.98441 D7 2.73853 -0.00016 -0.00037 -0.00132 -0.00168 2.73685 D8 0.81026 -0.00015 -0.00023 -0.00185 -0.00208 0.80818 D9 -1.32492 -0.00001 -0.00012 -0.00148 -0.00160 -1.32652 D10 -2.69532 -0.00004 -0.00129 -0.00205 -0.00334 -2.69867 D11 -0.87947 -0.00014 -0.00102 -0.00242 -0.00344 -0.88291 D12 1.38689 0.00003 -0.00122 -0.00184 -0.00306 1.38383 D13 -1.71021 0.00010 -0.00544 0.00349 -0.00194 -1.71215 D14 2.73668 -0.00007 -0.00538 0.00316 -0.00222 2.73446 D15 0.40122 -0.00001 -0.00543 0.00322 -0.00221 0.39902 D16 0.85031 0.00006 0.00251 0.00443 0.00694 0.85726 D17 2.66561 0.00013 0.00237 0.00436 0.00674 2.67234 D18 -1.30623 -0.00001 0.00253 0.00405 0.00658 -1.29965 D19 -1.30598 -0.00008 0.00038 0.00181 0.00220 -1.30379 D20 3.12104 0.00006 0.00043 0.00217 0.00260 3.12364 D21 0.93587 -0.00008 0.00046 0.00184 0.00230 0.93817 D22 0.81043 -0.00005 0.00038 -0.00141 -0.00102 0.80941 D23 2.69189 -0.00001 0.00039 -0.00134 -0.00096 2.69093 D24 -1.30995 0.00002 0.00039 -0.00105 -0.00067 -1.31062 D25 -1.85084 0.00014 0.00196 0.00591 0.00787 -1.84296 D26 2.55078 0.00014 0.00226 0.00576 0.00802 2.55880 D27 0.24077 0.00015 0.00209 0.00564 0.00773 0.24851 D28 1.71890 0.00006 0.01266 -0.00121 0.01146 1.73036 D29 -0.41003 0.00005 0.01309 -0.00125 0.01185 -0.39818 D30 -2.48386 0.00003 0.01259 -0.00140 0.01119 -2.47267 D31 -2.34742 -0.00007 -0.00009 -0.00226 -0.00235 -2.34977 D32 -0.38686 0.00000 -0.00017 -0.00283 -0.00301 -0.38986 D33 1.79773 0.00000 -0.00001 -0.00227 -0.00228 1.79545 D34 -2.63656 0.00000 -0.00101 -0.00206 -0.00308 -2.63963 D35 1.67264 0.00003 -0.00101 -0.00176 -0.00277 1.66986 D36 -0.49087 0.00007 -0.00118 -0.00188 -0.00306 -0.49393 D37 -2.29090 -0.00010 -0.00178 -0.00319 -0.00497 -2.29587 D38 -0.06506 -0.00003 -0.00163 -0.00277 -0.00440 -0.06946 D39 1.97685 -0.00004 -0.00189 -0.00301 -0.00491 1.97194 D40 2.46776 0.00008 0.00189 0.00419 0.00609 2.47385 D41 0.34405 0.00001 0.00208 0.00437 0.00645 0.35050 D42 -1.70368 0.00005 0.00197 0.00412 0.00609 -1.69759 D43 1.15178 0.00001 0.00017 0.00096 0.00113 1.15291 D44 -0.98926 -0.00003 0.00012 0.00082 0.00093 -0.98833 D45 -3.06430 -0.00002 0.00022 0.00103 0.00124 -3.06306 D46 -1.88028 0.00003 -0.00067 0.00086 0.00019 -1.88009 D47 2.26187 -0.00001 -0.00073 0.00071 -0.00001 2.26186 D48 0.18683 0.00001 -0.00062 0.00092 0.00030 0.18713 D49 0.08678 0.00003 -0.00064 0.00072 0.00006 0.08685 D50 -3.06946 0.00004 -0.00070 0.00100 0.00028 -3.06918 D51 3.11779 -0.00001 0.00018 0.00080 0.00098 3.11877 D52 -0.03846 0.00001 0.00012 0.00108 0.00120 -0.03725 D53 3.07122 -0.00002 0.00069 -0.00034 0.00034 3.07156 D54 -0.07698 -0.00002 0.00087 -0.00041 0.00044 -0.07654 D55 0.04092 -0.00000 -0.00017 -0.00048 -0.00065 0.04027 D56 -3.10729 -0.00000 -0.00000 -0.00055 -0.00055 -3.10783 D57 -3.13740 0.00002 -0.00004 -0.00047 -0.00052 -3.13792 D58 0.01878 0.00000 0.00002 -0.00075 -0.00074 0.01804 D59 -0.00861 0.00003 -0.00012 0.00016 0.00004 -0.00857 D60 -3.13561 0.00001 -0.00007 -0.00012 -0.00019 -3.13580 D61 3.13947 0.00005 -0.00024 0.00189 0.00166 3.14113 D62 0.00137 -0.00002 -0.00010 -0.00020 -0.00030 0.00107 D63 0.01078 0.00004 -0.00015 0.00126 0.00110 0.01188 D64 -3.12731 -0.00003 -0.00001 -0.00084 -0.00085 -3.12817 D65 1.15690 -0.00002 0.00240 -0.00108 0.00132 1.15823 D66 -3.06228 -0.00002 0.00204 -0.00230 -0.00026 -3.06255 D67 -0.95011 0.00001 0.00215 -0.00103 0.00112 -0.94899 D68 -3.00245 -0.00002 0.00214 -0.00117 0.00097 -3.00148 D69 -0.93846 -0.00002 0.00178 -0.00239 -0.00061 -0.93907 D70 1.17372 0.00001 0.00189 -0.00112 0.00077 1.17449 D71 -0.87886 0.00001 0.00203 -0.00045 0.00158 -0.87728 D72 1.18514 0.00000 0.00166 -0.00167 -0.00001 1.18513 D73 -2.98588 0.00004 0.00177 -0.00040 0.00138 -2.98450 D74 1.79762 -0.00003 0.00060 -0.00096 -0.00037 1.79725 D75 -0.23479 0.00000 0.00049 -0.00009 0.00040 -0.23439 D76 -2.35598 -0.00003 0.00055 -0.00114 -0.00059 -2.35657 D77 -2.33050 0.00003 0.00077 -0.00074 0.00002 -2.33048 D78 1.92028 0.00006 0.00066 0.00013 0.00079 1.92106 D79 -0.20091 0.00003 0.00072 -0.00092 -0.00021 -0.20112 D80 -0.27454 -0.00001 0.00079 -0.00096 -0.00018 -0.27472 D81 -2.30695 0.00002 0.00068 -0.00009 0.00059 -2.30636 D82 1.85505 -0.00002 0.00073 -0.00114 -0.00040 1.85464 D83 -2.54392 -0.00000 -0.00185 -0.00435 -0.00621 -2.55012 D84 -0.47027 0.00001 -0.00168 -0.00414 -0.00581 -0.47608 D85 1.59023 -0.00004 -0.00203 -0.00472 -0.00675 1.58348 D86 1.64487 0.00009 -0.00169 -0.00294 -0.00463 1.64024 D87 -2.56467 0.00011 -0.00152 -0.00272 -0.00424 -2.56891 D88 -0.50417 0.00006 -0.00187 -0.00331 -0.00518 -0.50935 D89 -0.48312 0.00002 -0.00169 -0.00413 -0.00581 -0.48894 D90 1.59053 0.00003 -0.00151 -0.00391 -0.00542 1.58510 D91 -2.63216 -0.00002 -0.00187 -0.00450 -0.00636 -2.63852 D92 0.45207 0.00011 0.00094 0.00402 0.00496 0.45703 D93 -1.58401 0.00003 0.00078 0.00350 0.00427 -1.57974 D94 2.62757 0.00005 0.00129 0.00420 0.00549 2.63306 D95 2.45341 0.00006 0.00088 0.00305 0.00393 2.45734 D96 0.41733 -0.00001 0.00071 0.00254 0.00324 0.42058 D97 -1.65427 0.00001 0.00123 0.00324 0.00446 -1.64981 D98 -1.71724 0.00007 0.00077 0.00385 0.00463 -1.71261 D99 2.52986 -0.00000 0.00061 0.00334 0.00394 2.53381 D100 0.45826 0.00002 0.00112 0.00404 0.00516 0.46342 D101 -3.14025 -0.00005 0.00020 -0.00140 -0.00120 -3.14144 D102 -0.00828 -0.00004 -0.00001 -0.00115 -0.00116 -0.00945 D103 -0.00243 0.00002 0.00005 0.00087 0.00092 -0.00152 D104 3.12953 0.00003 -0.00016 0.00111 0.00095 3.13048 D105 -0.01846 -0.00001 0.00008 -0.00058 -0.00050 -0.01896 D106 3.13307 -0.00002 0.00030 -0.00084 -0.00054 3.13254 D107 3.13021 -0.00001 -0.00010 -0.00050 -0.00061 3.12960 D108 -0.00144 -0.00002 0.00011 -0.00076 -0.00065 -0.00209 Item Value Threshold Converged? Maximum Force 0.000264 0.002500 YES RMS Force 0.000075 0.001667 YES Maximum Displacement 0.030044 0.010000 NO RMS Displacement 0.010235 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.885415 0.000000 3 P 2.761366 5.229748 0.000000 4 O 1.583948 1.698194 4.089289 0.000000 5 O 1.634174 3.750485 1.654479 2.565860 0.000000 6 O 4.014307 1.584626 6.538966 2.533631 4.980014 7 O 1.585669 4.051983 3.251941 2.481905 2.553867 8 O 3.162181 1.589047 5.586260 2.564868 4.400793 9 O 3.271983 5.315535 1.586905 4.601262 2.553070 10 O 4.066422 6.160437 1.590615 5.109993 2.556087 11 O 7.171793 6.378319 8.747129 5.924923 7.282745 12 O 6.436286 5.044576 7.900055 5.089672 6.340584 13 O 5.656130 4.240258 8.005675 4.189494 6.427394 14 O 1.498306 3.159590 3.131174 2.588355 2.556815 15 O 3.534602 1.472868 5.231684 2.613161 3.802563 16 O 3.095261 5.922908 1.487737 4.536364 2.556213 17 O 8.287117 6.143793 10.617466 6.718553 8.975494 18 O 11.351445 9.612869 13.921494 9.963744 12.394970 19 N 7.953774 6.496160 10.289741 6.526615 8.737397 20 N 9.642716 7.720653 12.136777 8.157446 10.547831 21 C 5.028549 2.643538 7.316909 3.458979 5.679274 22 C 6.831304 5.595619 9.009962 5.423787 7.460471 23 C 5.178377 3.520729 7.329074 3.638740 5.690573 24 C 7.246955 5.927912 9.138519 5.821386 7.568534 25 C 6.493941 4.816439 8.375098 4.998768 6.750650 26 C 8.529254 6.641159 10.933954 7.014543 9.327178 27 C 10.282046 8.613289 12.804507 8.883022 11.271852 28 C 8.594213 7.425040 10.947465 7.287338 9.474783 29 C 9.702665 8.405493 12.145253 8.397383 10.676177 30 H 2.125820 4.881076 2.772581 3.323966 2.600013 31 H 2.688077 2.147610 4.907362 2.630747 3.936649 32 H 4.567868 6.805568 2.140886 5.597625 3.106135 33 H 2.813461 4.701109 2.132966 4.128456 2.599891 34 H 6.933346 6.154695 8.309064 5.722994 6.854883 35 H 7.288802 5.747636 8.656212 5.946750 7.119983 36 H 10.183170 8.050031 12.693172 8.668513 11.083778 37 H 5.161918 2.695359 7.175295 3.678726 5.553860 38 H 5.954197 3.428404 8.338994 4.399526 6.715452 39 H 6.841515 6.058866 8.907860 5.584844 7.448752 40 H 4.405362 3.290797 6.376653 2.972138 4.759806 41 H 8.316114 6.841549 10.206825 6.863253 8.629819 42 H 7.175644 5.133801 9.137236 5.631048 7.493884 43 H 8.300343 7.496915 10.540365 7.111777 9.143987 44 H 10.310037 9.210233 12.732096 9.093019 11.324930 6 7 8 9 10 6 O 0.000000 7 O 4.770147 0.000000 8 O 2.449265 4.234373 0.000000 9 O 6.805376 4.159804 5.376096 0.000000 10 O 7.449504 4.578202 6.772564 2.468484 0.000000 11 O 5.512154 7.090280 7.705035 9.819871 8.980103 12 O 4.459744 6.940524 6.565238 8.676376 7.999347 13 O 2.922790 5.716398 5.185578 8.748180 8.742911 14 O 4.487811 2.649906 2.767154 2.892740 4.558235 15 O 2.624638 4.930497 2.659571 5.169934 5.846196 16 O 7.059064 2.831062 6.122532 2.658048 2.624036 17 O 4.660209 8.603108 7.018546 11.179774 11.225689 18 O 8.036957 11.207684 9.967723 14.546857 14.792787 19 N 5.034493 7.835939 7.295855 11.087671 10.990300 20 N 6.143481 9.689356 8.298277 12.744902 12.900237 21 C 1.452191 5.749276 3.807482 7.700774 7.991104 22 C 4.309621 6.732826 6.596719 9.886030 9.623625 23 C 2.451152 5.563215 4.789345 8.009842 7.905437 24 C 4.811327 7.327068 7.179894 10.039443 9.510414 25 C 3.820776 6.894877 6.176210 9.106364 8.721071 26 C 5.100485 8.630779 7.399274 11.583067 11.625845 27 C 7.045050 10.132385 9.072940 13.478492 13.638889 28 C 5.989570 8.246997 8.065609 11.809235 11.727207 29 C 6.907202 9.357605 8.900456 12.944477 12.984610 30 H 5.713585 0.989443 5.026648 3.814454 4.100834 31 H 3.295241 3.826819 0.987021 4.566784 6.182455 32 H 7.990682 4.781035 7.464519 3.275610 0.972508 33 H 6.199948 3.840541 4.550133 0.985850 3.308070 34 H 5.472194 6.999406 7.588552 9.362862 8.407472 35 H 5.159684 7.867841 7.265226 9.374499 8.653999 36 H 6.480484 10.352930 8.589484 13.210120 13.444893 37 H 2.090390 6.100962 4.024920 7.469165 7.687467 38 H 2.038197 6.627106 4.299516 8.655734 9.058209 39 H 4.908267 6.500231 7.018835 9.914415 9.524547 40 H 2.671161 4.742335 4.665214 7.176078 6.902929 41 H 5.646675 8.416612 8.068512 11.085449 10.536824 42 H 4.030128 7.700203 6.408918 9.735762 9.499322 43 H 6.184959 7.778056 8.151849 11.505662 11.313197 44 H 7.750975 9.826063 9.621889 13.572288 13.611931 11 12 13 14 15 11 O 0.000000 12 O 2.632529 0.000000 13 O 3.198389 3.545113 0.000000 14 O 8.481848 7.542398 6.638062 0.000000 15 O 6.693291 4.847042 5.071689 3.738309 0.000000 16 O 8.988344 8.559478 8.223565 3.557927 6.236220 17 O 4.356523 4.283311 3.007749 9.064066 6.605037 18 O 7.485627 8.536969 6.091504 12.033813 10.498607 19 N 3.588871 4.785403 2.355888 8.918111 7.286222 20 N 5.643073 6.335188 4.190155 10.381088 8.456601 21 C 4.581453 3.268620 2.406927 5.692861 3.070802 22 C 2.387202 3.618380 1.414351 7.923323 6.307239 23 C 3.114041 2.412986 1.429343 6.171032 4.006851 24 C 1.414420 2.466731 2.395368 8.405961 6.293237 25 C 2.427781 1.427463 2.379809 7.533429 4.959794 26 C 4.399450 4.976939 2.972797 9.352987 7.308006 27 C 6.298870 7.403155 4.924578 11.038070 9.492023 28 C 4.406253 6.014797 3.332484 9.561945 8.362452 29 C 5.667871 7.180838 4.482038 10.570179 9.377443 30 H 7.760167 7.637882 6.630707 2.982014 5.611862 31 H 8.263738 7.155430 5.905063 1.917442 3.009602 32 H 8.999538 8.249720 9.005983 5.221001 6.578726 33 H 9.694638 8.546328 8.317512 2.065009 4.702026 34 H 0.977191 1.969064 3.606476 8.246950 6.270959 35 H 3.166997 0.969390 4.299776 8.338078 5.389099 36 H 6.343142 6.726712 4.862195 10.834567 8.694228 37 H 4.931197 3.035709 3.350911 5.769579 2.551574 38 H 4.985584 3.845559 2.587677 6.499642 3.891803 39 H 2.339216 4.179876 2.064622 8.031107 6.851980 40 H 3.097923 2.438097 2.075981 5.555234 3.737141 41 H 2.077659 3.069161 3.239625 9.440778 7.143480 42 H 3.315706 2.090085 2.901470 8.074207 5.187766 43 H 4.214929 6.130315 3.461418 9.354615 8.481936 44 H 6.417221 8.120243 5.342012 11.177963 10.254239 16 17 18 19 20 16 O 0.000000 17 O 11.033182 0.000000 18 O 13.960092 4.569852 0.000000 19 N 10.404090 2.307018 4.061132 0.000000 20 N 12.337222 2.284339 2.286989 2.334332 0.000000 21 C 7.925904 3.574529 7.522103 4.328851 5.415057 22 C 9.162393 2.797051 5.528908 1.470231 3.694415 23 C 7.780430 3.339041 7.199404 3.466881 5.099783 24 C 9.461686 2.945504 6.415552 2.563360 4.404654 25 C 8.907788 2.938805 7.156749 3.457657 4.949504 26 C 11.190684 1.223807 3.591162 1.399256 1.378757 27 C 12.853136 3.619815 1.218485 2.845775 1.414667 28 C 10.886077 3.548927 3.576514 1.383039 2.675519 29 C 12.062117 4.070438 2.396007 2.408372 2.386063 30 H 1.988359 9.537405 12.132090 8.724752 10.632561 31 H 5.420460 7.925672 10.832648 8.078316 9.195803 32 H 2.659417 11.570533 15.039819 11.179015 13.188230 33 H 2.995009 10.709695 13.960723 10.652880 12.206638 34 H 8.675534 4.761264 8.282573 4.366333 6.323147 35 H 9.392729 4.432779 8.773809 5.243561 6.550433 36 H 12.977061 2.471709 2.482176 3.240862 1.014264 37 H 7.969264 4.171504 8.394043 5.201496 6.214047 38 H 8.916937 2.864945 6.738298 3.996585 4.641755 39 H 8.902128 3.843272 5.919766 2.052807 4.386079 40 H 6.810126 4.404127 8.109747 4.235479 6.082350 41 H 10.553293 2.733551 6.014101 2.633757 4.046286 42 H 9.746914 2.330540 6.829430 3.583915 4.553167 43 H 10.362849 4.384822 4.508700 2.081675 3.757290 44 H 12.536154 5.151996 2.704594 3.389323 3.376970 21 22 23 24 25 21 C 0.000000 22 C 3.569513 0.000000 23 C 1.516776 2.347733 0.000000 24 C 3.723523 1.546185 2.415542 0.000000 25 C 2.536790 2.435737 1.538425 1.549135 0.000000 26 C 4.239154 2.475140 3.776384 3.100112 3.581998 27 C 6.491124 4.313302 6.053975 5.241881 6.024992 28 C 5.505562 2.468600 4.623617 3.683235 4.752008 29 C 6.461337 3.732748 5.767877 4.856011 5.861988 30 H 6.663280 7.584217 6.439454 8.116666 7.707667 31 H 4.637011 7.299031 5.491046 7.870199 6.890167 32 H 8.482756 9.784246 8.235357 9.659286 9.000705 33 H 7.214423 9.530179 7.644749 9.791068 8.836343 34 H 4.491315 3.095914 3.116426 1.921729 2.307520 35 H 3.861737 4.242311 3.208357 2.918918 1.963744 36 H 5.702916 4.493729 5.600903 5.029220 5.372087 37 H 1.093923 4.368612 2.153138 4.176147 2.735034 38 H 1.091429 3.609060 2.148676 3.879293 2.843275 39 H 4.372150 1.094196 3.038671 2.144763 3.239130 40 H 2.157652 2.916154 1.098883 2.899477 2.156596 41 H 4.454727 2.203213 3.335670 1.097019 2.215341 42 H 2.606306 2.968593 2.183124 2.181441 1.090669 43 H 5.818564 2.580744 4.768734 3.828588 5.003581 44 H 7.412388 4.593627 6.682677 5.753871 6.837181 26 27 28 29 30 26 C 0.000000 27 C 2.518513 0.000000 28 C 2.418403 2.429813 0.000000 29 C 2.846697 1.454968 1.349416 0.000000 30 H 9.562420 11.050754 9.100740 10.226257 0.000000 31 H 8.276241 9.923313 8.795056 9.666983 4.490763 32 H 11.907374 13.868234 11.849797 13.130425 4.194710 33 H 11.097471 12.928572 11.361014 12.441712 3.662665 34 H 5.019737 7.100399 5.298860 6.557660 7.624994 35 H 5.248952 7.692066 6.514277 7.600799 8.552832 36 H 2.029020 2.072361 3.689684 3.306346 11.313025 37 H 5.018546 7.380445 6.448760 7.416829 6.945615 38 H 3.599866 5.790220 5.189498 5.969667 7.572533 39 H 3.338385 4.712033 2.461220 3.810433 7.284971 40 H 4.758389 6.936689 5.249748 6.483252 5.554502 41 H 2.886495 4.914089 3.716512 4.700393 9.211806 42 H 3.273018 5.786647 4.959099 5.891245 8.549475 43 H 3.359326 3.432194 1.084531 2.131372 8.570406 44 H 3.928250 2.187162 2.125646 1.081615 10.656637 31 32 33 34 35 31 H 0.000000 32 H 6.895560 0.000000 33 H 3.685693 4.102849 0.000000 34 H 8.107313 8.443884 9.299736 0.000000 35 H 7.884450 8.919076 9.265716 2.492323 0.000000 36 H 9.526032 13.785587 12.646345 6.939140 6.834395 37 H 4.785094 8.234709 7.047351 4.630766 3.480268 38 H 5.223035 9.562504 8.109876 5.026729 4.281506 39 H 7.621969 9.585274 9.606811 3.177933 4.874623 40 H 5.203035 7.185371 6.895176 2.932375 3.375507 41 H 8.809591 10.684899 10.832599 2.577580 3.203155 42 H 7.209948 9.848214 9.410725 3.238155 2.188753 43 H 8.790701 11.359261 11.105960 5.144359 6.723449 44 H 10.342693 13.711972 13.068525 7.346079 8.571358 36 37 38 39 40 36 H 0.000000 37 H 6.406435 0.000000 38 H 4.806049 1.793922 0.000000 39 H 5.284345 5.173322 4.551523 0.000000 40 H 6.645333 2.540936 3.056838 3.273576 0.000000 41 H 4.588228 4.850179 4.399790 2.815282 3.942556 42 H 4.786234 2.702851 2.541272 3.943088 3.030220 43 H 4.770952 6.763994 5.690571 2.098852 5.183302 44 H 4.219782 8.396447 6.959462 4.471231 7.317434 41 42 43 44 41 H 0.000000 42 H 2.393712 0.000000 43 H 4.039861 5.422881 0.000000 44 H 5.618785 6.931510 2.488121 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.391879 -0.688781 0.664927 2 15 0 -1.406696 -1.369717 -1.315223 3 15 0 -5.791504 0.677576 0.667780 4 8 0 -1.932871 -0.536074 0.067542 5 8 0 -4.217873 0.627528 0.159371 6 8 0 0.157585 -1.411002 -1.065497 7 8 0 -3.169297 -0.460535 2.218216 8 8 0 -1.806811 -2.871671 -0.984903 9 8 0 -6.521450 -0.396639 -0.244091 10 8 0 -6.343037 2.045100 0.071334 11 8 0 2.537164 3.337959 0.407192 12 8 0 1.374776 2.798967 -1.892492 13 8 0 2.190203 0.159404 0.329131 14 8 0 -4.110762 -1.926289 0.221416 15 8 0 -1.899892 -0.715587 -2.539237 16 8 0 -5.821306 0.527785 2.147657 17 8 0 4.582405 -0.010430 -1.486104 18 8 0 7.892724 -1.849616 1.071774 19 7 0 4.492384 0.352945 0.790337 20 7 0 6.212998 -0.905902 -0.160397 21 6 0 1.040866 -0.446667 -1.696948 22 6 0 3.210006 1.066377 0.700332 23 6 0 1.400353 0.677101 -0.743784 24 6 0 3.158536 2.265574 -0.274329 25 6 0 2.244701 1.769368 -1.422592 26 6 0 5.058919 -0.181814 -0.371983 27 6 0 6.870496 -1.186574 1.060342 28 6 0 5.055985 0.106870 2.029127 29 6 0 6.187152 -0.607157 2.206749 30 1 0 -4.020956 -0.166682 2.627269 31 1 0 -2.743410 -2.925191 -0.678099 32 1 0 -6.433694 2.717407 0.768152 33 1 0 -5.988915 -1.225722 -0.274573 34 1 0 1.892486 3.710493 -0.225667 35 1 0 1.782474 3.217154 -2.666197 36 1 0 6.636651 -1.294629 -0.995946 37 1 0 0.560216 -0.040578 -2.591785 38 1 0 1.938994 -1.004217 -1.968466 39 1 0 3.021513 1.453793 1.706136 40 1 0 0.487664 1.139180 -0.342505 41 1 0 4.158684 2.549034 -0.624765 42 1 0 2.846947 1.354664 -2.231838 43 1 0 4.516797 0.542498 2.863221 44 1 0 6.603496 -0.772350 3.191259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2930798 0.0528926 0.0516383 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3710.4092842333 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17442215 A.U. after 10 cycles Convg = 0.3314D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000339871 RMS 0.000059323 Step number 56 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 3.96D-02 DXMaxT set to 5.75D-01 Eigenvalues --- 0.00187 0.00196 0.00344 0.00398 0.00467 Eigenvalues --- 0.00624 0.00708 0.00791 0.01211 0.01329 Eigenvalues --- 0.01587 0.02291 0.02401 0.02606 0.02610 Eigenvalues --- 0.02667 0.02808 0.02873 0.03040 0.03143 Eigenvalues --- 0.03439 0.03726 0.04248 0.04262 0.04676 Eigenvalues --- 0.05165 0.05278 0.05303 0.05388 0.05549 Eigenvalues --- 0.05740 0.05781 0.06026 0.06613 0.06660 Eigenvalues --- 0.07043 0.07789 0.08364 0.08850 0.11245 Eigenvalues --- 0.12104 0.13580 0.14131 0.14410 0.14737 Eigenvalues --- 0.14895 0.15382 0.15633 0.15742 0.15958 Eigenvalues --- 0.15982 0.16011 0.16054 0.16180 0.16269 Eigenvalues --- 0.16513 0.16805 0.17299 0.17502 0.17736 Eigenvalues --- 0.18519 0.18972 0.19214 0.20701 0.21257 Eigenvalues --- 0.21649 0.21841 0.22328 0.22462 0.22624 Eigenvalues --- 0.23220 0.23650 0.23969 0.24774 0.24956 Eigenvalues --- 0.25257 0.26029 0.26970 0.28154 0.28376 Eigenvalues --- 0.30281 0.32092 0.33710 0.33845 0.34107 Eigenvalues --- 0.34336 0.34431 0.34917 0.36128 0.37569 Eigenvalues --- 0.38684 0.40962 0.42563 0.44202 0.46812 Eigenvalues --- 0.48494 0.48842 0.49257 0.51081 0.51339 Eigenvalues --- 0.51557 0.53287 0.54781 0.55335 0.58660 Eigenvalues --- 0.60993 0.61465 0.62452 0.65070 0.67082 Eigenvalues --- 0.76987 0.77640 0.77900 0.79602 0.89938 Eigenvalues --- 0.91119 0.93680 0.94550 0.95378 0.96804 Eigenvalues --- 0.98282 0.98669 0.99987 1.00446 1.01606 Eigenvalues --- 1.033771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.61272 -0.37257 -0.38555 -0.03915 0.06250 DIIS coeff's: 0.00957 0.02115 0.00859 0.02669 0.05605 Cosine: 0.742 > 0.500 Length: 1.427 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.01955660 RMS(Int)= 0.00003416 Iteration 2 RMS(Cart)= 0.00020704 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000557 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99323 0.00019 -0.00009 0.00001 -0.00008 2.99315 R2 3.08814 -0.00004 -0.00059 -0.00015 -0.00074 3.08740 R3 2.99648 -0.00023 0.00006 -0.00016 -0.00010 2.99638 R4 2.83139 -0.00003 0.00017 -0.00003 0.00014 2.83153 R5 3.20912 0.00003 -0.00023 0.00010 -0.00013 3.20899 R6 2.99451 0.00017 -0.00005 0.00005 -0.00001 2.99450 R7 3.00286 0.00009 0.00019 0.00004 0.00024 3.00310 R8 2.78332 -0.00008 0.00001 -0.00010 -0.00009 2.78323 R9 3.12651 -0.00034 0.00093 0.00001 0.00094 3.12745 R10 2.99882 -0.00021 -0.00038 -0.00022 -0.00060 2.99822 R11 3.00583 -0.00015 -0.00021 -0.00020 -0.00041 3.00541 R12 2.81141 -0.00003 0.00002 -0.00008 -0.00005 2.81136 R13 2.74424 -0.00011 0.00021 -0.00017 0.00004 2.74428 R14 1.86978 0.00007 0.00022 0.00001 0.00023 1.87001 R15 1.86520 0.00005 0.00000 -0.00012 -0.00011 1.86509 R16 1.86299 -0.00026 0.00014 -0.00018 -0.00003 1.86295 R17 1.83777 -0.00007 -0.00007 -0.00010 -0.00017 1.83760 R18 2.67287 0.00007 0.00074 0.00019 0.00093 2.67379 R19 1.84662 -0.00000 -0.00001 0.00007 0.00007 1.84669 R20 2.69751 0.00007 -0.00019 0.00007 -0.00011 2.69740 R21 1.83188 -0.00000 0.00006 -0.00003 0.00002 1.83190 R22 2.67274 0.00003 0.00015 0.00029 0.00044 2.67318 R23 2.70107 -0.00000 0.00020 -0.00025 -0.00005 2.70101 R24 2.31266 0.00002 -0.00006 0.00001 -0.00005 2.31261 R25 2.30260 0.00003 0.00002 0.00004 0.00006 2.30266 R26 2.77833 0.00007 0.00007 -0.00014 -0.00007 2.77826 R27 2.64421 -0.00009 0.00004 -0.00004 -0.00000 2.64421 R28 2.61357 0.00005 0.00010 0.00006 0.00016 2.61372 R29 2.60547 -0.00000 0.00003 -0.00000 0.00002 2.60550 R30 2.67333 -0.00003 -0.00009 -0.00006 -0.00014 2.67319 R31 1.91668 -0.00001 -0.00007 -0.00002 -0.00008 1.91660 R32 2.86629 0.00004 -0.00061 0.00022 -0.00040 2.86589 R33 2.06721 0.00003 -0.00016 0.00014 -0.00002 2.06720 R34 2.06250 -0.00001 0.00015 -0.00004 0.00011 2.06261 R35 2.92187 -0.00006 -0.00043 -0.00016 -0.00060 2.92127 R36 2.06773 -0.00001 -0.00006 0.00001 -0.00005 2.06768 R37 2.90720 0.00001 0.00011 0.00002 0.00014 2.90734 R38 2.07659 -0.00000 0.00005 -0.00004 0.00001 2.07660 R39 2.92744 -0.00007 -0.00101 -0.00008 -0.00109 2.92635 R40 2.07307 -0.00000 0.00009 -0.00003 0.00006 2.07313 R41 2.06107 -0.00002 -0.00003 -0.00007 -0.00010 2.06097 R42 2.74949 -0.00004 -0.00012 -0.00009 -0.00020 2.74929 R43 2.55003 0.00000 -0.00002 0.00002 -0.00001 2.55002 R44 2.04947 -0.00001 -0.00008 -0.00002 -0.00010 2.04936 R45 2.04396 -0.00000 -0.00007 -0.00001 -0.00007 2.04388 A1 1.84549 -0.00003 0.00012 -0.00014 -0.00003 1.84546 A2 1.79904 0.00008 0.00048 0.00001 0.00049 1.79953 A3 1.99318 -0.00004 0.00006 -0.00012 -0.00007 1.99312 A4 1.83180 -0.00009 -0.00038 0.00014 -0.00024 1.83157 A5 1.90837 0.00010 0.00049 0.00001 0.00050 1.90886 A6 2.06713 -0.00002 -0.00073 0.00010 -0.00064 2.06649 A7 1.76230 0.00008 -0.00061 0.00007 -0.00054 1.76176 A8 1.78924 -0.00003 -0.00006 -0.00002 -0.00008 1.78916 A9 1.93361 -0.00006 0.00042 -0.00038 0.00005 1.93366 A10 1.76316 -0.00010 0.00044 -0.00017 0.00027 1.76343 A11 2.06359 0.00003 -0.00021 0.00019 -0.00002 2.06358 A12 2.10391 0.00007 -0.00007 0.00026 0.00019 2.10410 A13 1.81362 0.00007 0.00020 0.00011 0.00031 1.81394 A14 1.81376 0.00006 0.00027 0.00027 0.00054 1.81430 A15 1.89830 -0.00013 -0.00052 -0.00048 -0.00100 1.89729 A16 1.77932 -0.00014 -0.00042 -0.00051 -0.00093 1.77839 A17 2.08773 0.00007 0.00022 0.00037 0.00059 2.08832 A18 2.04049 0.00008 0.00028 0.00025 0.00053 2.04102 A19 2.14739 -0.00023 -0.00064 -0.00062 -0.00126 2.14613 A20 1.99331 -0.00000 -0.00019 0.00041 0.00022 1.99353 A21 2.11134 -0.00007 0.00011 0.00000 0.00011 2.11145 A22 1.90382 -0.00007 0.00010 -0.00032 -0.00022 1.90360 A23 1.93350 -0.00007 -0.00064 -0.00008 -0.00073 1.93277 A24 1.91620 -0.00000 0.00040 -0.00006 0.00034 1.91654 A25 1.93692 0.00008 0.00008 0.00061 0.00069 1.93761 A26 1.84088 -0.00007 0.00006 0.00002 0.00008 1.84096 A27 1.89398 -0.00003 0.00010 -0.00022 -0.00012 1.89386 A28 1.94248 -0.00001 -0.00065 -0.00012 -0.00077 1.94171 A29 2.08031 -0.00001 0.00043 -0.00015 0.00034 2.08064 A30 2.09049 0.00000 -0.00053 0.00002 -0.00046 2.09003 A31 2.10719 0.00001 -0.00011 0.00007 -0.00001 2.10718 A32 2.24677 0.00001 0.00006 0.00004 0.00010 2.24687 A33 2.00919 -0.00001 -0.00013 -0.00001 -0.00015 2.00904 A34 2.02717 -0.00000 0.00007 -0.00002 0.00005 2.02723 A35 1.94217 0.00004 -0.00149 0.00006 -0.00143 1.94074 A36 1.91235 -0.00003 0.00030 -0.00010 0.00020 1.91256 A37 1.84363 -0.00002 0.00100 -0.00021 0.00078 1.84441 A38 1.92106 0.00001 -0.00002 0.00030 0.00028 1.92134 A39 1.91748 -0.00002 0.00018 -0.00013 0.00005 1.91753 A40 1.92592 0.00000 0.00007 0.00006 0.00013 1.92604 A41 1.91113 -0.00002 -0.00028 0.00001 -0.00028 1.91086 A42 1.88379 -0.00003 -0.00040 -0.00017 -0.00056 1.88323 A43 1.92207 0.00002 0.00038 0.00001 0.00039 1.92245 A44 2.03083 0.00004 0.00045 -0.00001 0.00043 2.03126 A45 1.83982 -0.00002 0.00001 -0.00009 -0.00008 1.83974 A46 1.87455 0.00001 -0.00012 0.00027 0.00015 1.87470 A47 1.91169 -0.00003 -0.00045 -0.00037 -0.00082 1.91088 A48 1.85988 0.00000 -0.00109 -0.00032 -0.00140 1.85848 A49 1.91469 0.00001 0.00042 0.00055 0.00096 1.91566 A50 1.95933 0.00003 0.00044 0.00039 0.00083 1.96015 A51 1.92216 0.00001 0.00010 0.00002 0.00013 1.92228 A52 1.89486 -0.00002 0.00056 -0.00027 0.00029 1.89515 A53 1.87436 -0.00003 -0.00101 -0.00041 -0.00142 1.87294 A54 1.91862 -0.00003 -0.00060 -0.00002 -0.00062 1.91801 A55 1.93749 0.00003 0.00027 -0.00001 0.00026 1.93775 A56 1.81157 0.00006 0.00003 0.00015 0.00019 1.81176 A57 1.95134 -0.00001 0.00044 0.00019 0.00063 1.95196 A58 1.96470 -0.00001 0.00075 0.00009 0.00083 1.96553 A59 1.89956 0.00003 0.00062 0.00037 0.00099 1.90056 A60 1.95246 -0.00001 0.00028 -0.00016 0.00012 1.95258 A61 1.94606 -0.00000 0.00041 0.00014 0.00055 1.94661 A62 1.79684 -0.00002 -0.00087 -0.00015 -0.00102 1.79582 A63 1.93958 0.00000 -0.00061 -0.00004 -0.00065 1.93893 A64 1.92413 -0.00000 0.00006 -0.00017 -0.00011 1.92402 A65 2.14725 -0.00001 0.00019 0.00005 0.00024 2.14748 A66 2.14025 0.00001 -0.00015 0.00004 -0.00011 2.14014 A67 1.99559 -0.00000 -0.00003 -0.00008 -0.00012 1.99547 A68 2.10130 -0.00000 -0.00001 -0.00002 -0.00002 2.10128 A69 2.21846 -0.00000 -0.00003 -0.00002 -0.00005 2.21841 A70 1.96343 0.00001 0.00003 0.00004 0.00007 1.96350 A71 2.15753 -0.00001 0.00010 -0.00006 0.00003 2.15756 A72 1.99852 0.00001 0.00016 -0.00003 0.00014 1.99866 A73 2.12711 0.00001 -0.00026 0.00009 -0.00016 2.12695 A74 2.09521 -0.00001 -0.00006 -0.00001 -0.00007 2.09515 A75 2.06642 0.00002 0.00017 0.00008 0.00025 2.06667 A76 2.12151 -0.00001 -0.00011 -0.00007 -0.00018 2.12133 D1 -1.76062 -0.00005 -0.00267 0.00156 -0.00111 -1.76173 D2 2.60410 0.00004 -0.00248 0.00145 -0.00103 2.60307 D3 0.33830 0.00003 -0.00195 0.00140 -0.00055 0.33775 D4 3.13793 0.00004 -0.00079 0.00094 0.00015 3.13808 D5 -1.25021 0.00008 -0.00036 0.00095 0.00059 -1.24962 D6 0.98441 0.00006 -0.00120 0.00117 -0.00004 0.98437 D7 2.73685 -0.00008 -0.00126 -0.00271 -0.00397 2.73288 D8 0.80818 -0.00005 -0.00143 -0.00261 -0.00404 0.80414 D9 -1.32652 -0.00009 -0.00128 -0.00280 -0.00409 -1.33061 D10 -2.69867 0.00006 -0.00254 -0.00105 -0.00359 -2.70226 D11 -0.88291 -0.00004 -0.00226 -0.00121 -0.00348 -0.88639 D12 1.38383 -0.00000 -0.00214 -0.00113 -0.00327 1.38056 D13 -1.71215 -0.00001 -0.01189 0.00041 -0.01147 -1.72362 D14 2.73446 0.00003 -0.01177 0.00046 -0.01132 2.72314 D15 0.39902 -0.00001 -0.01192 0.00010 -0.01182 0.38720 D16 0.85726 -0.00001 0.00553 0.00020 0.00572 0.86298 D17 2.67234 0.00004 0.00498 0.00022 0.00521 2.67755 D18 -1.29965 0.00005 0.00506 0.00054 0.00560 -1.29405 D19 -1.30379 -0.00008 0.00156 0.00018 0.00173 -1.30205 D20 3.12364 0.00003 0.00185 0.00060 0.00246 3.12610 D21 0.93817 -0.00003 0.00164 0.00041 0.00206 0.94023 D22 0.80941 -0.00005 -0.00174 0.00002 -0.00171 0.80770 D23 2.69093 -0.00001 -0.00152 0.00018 -0.00134 2.68959 D24 -1.31062 0.00003 -0.00135 0.00033 -0.00103 -1.31165 D25 -1.84296 0.00017 0.00695 0.00484 0.01179 -1.83118 D26 2.55880 0.00012 0.00679 0.00480 0.01159 2.57039 D27 0.24851 0.00009 0.00665 0.00457 0.01122 0.25973 D28 1.73036 0.00002 0.02511 -0.00174 0.02336 1.75372 D29 -0.39818 -0.00001 0.02591 -0.00210 0.02381 -0.37437 D30 -2.47267 0.00001 0.02510 -0.00199 0.02312 -2.44956 D31 -2.34977 -0.00006 -0.00422 -0.00251 -0.00674 -2.35651 D32 -0.38986 -0.00002 -0.00500 -0.00256 -0.00755 -0.39742 D33 1.79545 -0.00004 -0.00428 -0.00247 -0.00674 1.78871 D34 -2.63963 0.00003 -0.00124 0.00283 0.00159 -2.63804 D35 1.66986 0.00004 -0.00070 0.00288 0.00218 1.67204 D36 -0.49393 0.00005 -0.00130 0.00312 0.00182 -0.49211 D37 -2.29587 -0.00005 -0.00383 -0.00254 -0.00637 -2.30224 D38 -0.06946 -0.00004 -0.00373 -0.00267 -0.00641 -0.07586 D39 1.97194 -0.00002 -0.00389 -0.00244 -0.00633 1.96561 D40 2.47385 0.00003 0.00554 0.00270 0.00824 2.48209 D41 0.35050 0.00002 0.00592 0.00262 0.00854 0.35904 D42 -1.69759 0.00004 0.00564 0.00284 0.00848 -1.68911 D43 1.15291 -0.00003 -0.00031 0.00019 -0.00012 1.15279 D44 -0.98833 -0.00000 0.00012 0.00042 0.00054 -0.98779 D45 -3.06306 -0.00003 -0.00000 0.00015 0.00015 -3.06291 D46 -1.88009 0.00001 0.00054 0.00074 0.00128 -1.87880 D47 2.26186 0.00003 0.00097 0.00097 0.00195 2.26380 D48 0.18713 0.00001 0.00085 0.00070 0.00156 0.18869 D49 0.08685 0.00002 0.00086 0.00036 0.00121 0.08806 D50 -3.06918 0.00003 0.00095 0.00061 0.00155 -3.06762 D51 3.11877 -0.00002 -0.00005 -0.00020 -0.00024 3.11853 D52 -0.03725 -0.00001 0.00005 0.00005 0.00010 -0.03715 D53 3.07156 -0.00003 -0.00064 -0.00080 -0.00144 3.07011 D54 -0.07654 -0.00003 -0.00087 -0.00034 -0.00122 -0.07776 D55 0.04027 0.00001 0.00019 -0.00022 -0.00004 0.04023 D56 -3.10783 0.00001 -0.00005 0.00024 0.00019 -3.10764 D57 -3.13792 0.00000 -0.00021 -0.00016 -0.00037 -3.13829 D58 0.01804 0.00000 -0.00031 -0.00041 -0.00072 0.01732 D59 -0.00857 0.00002 0.00010 0.00070 0.00080 -0.00777 D60 -3.13580 0.00001 0.00000 0.00045 0.00045 -3.13535 D61 3.14113 -0.00001 0.00082 -0.00018 0.00064 -3.14142 D62 0.00107 0.00002 0.00031 0.00081 0.00112 0.00220 D63 0.01188 -0.00002 0.00050 -0.00104 -0.00054 0.01134 D64 -3.12817 0.00000 -0.00000 -0.00005 -0.00006 -3.12823 D65 1.15823 -0.00001 -0.00046 0.00223 0.00177 1.16000 D66 -3.06255 -0.00001 -0.00184 0.00184 0.00000 -3.06254 D67 -0.94899 -0.00001 -0.00076 0.00178 0.00102 -0.94797 D68 -3.00148 -0.00000 -0.00109 0.00235 0.00126 -3.00021 D69 -0.93907 -0.00000 -0.00247 0.00196 -0.00050 -0.93957 D70 1.17449 -0.00001 -0.00138 0.00190 0.00051 1.17500 D71 -0.87728 0.00000 -0.00090 0.00254 0.00164 -0.87565 D72 1.18513 0.00000 -0.00228 0.00214 -0.00013 1.18500 D73 -2.98450 -0.00000 -0.00120 0.00208 0.00089 -2.98361 D74 1.79725 0.00000 -0.00121 0.00145 0.00023 1.79749 D75 -0.23439 0.00003 -0.00012 0.00157 0.00145 -0.23294 D76 -2.35657 0.00001 -0.00128 0.00127 -0.00000 -2.35658 D77 -2.33048 -0.00002 -0.00159 0.00131 -0.00028 -2.33076 D78 1.92106 0.00001 -0.00050 0.00143 0.00094 1.92200 D79 -0.20112 -0.00001 -0.00165 0.00114 -0.00052 -0.20163 D80 -0.27472 -0.00001 -0.00139 0.00138 -0.00001 -0.27473 D81 -2.30636 0.00001 -0.00029 0.00150 0.00121 -2.30515 D82 1.85464 -0.00000 -0.00145 0.00120 -0.00025 1.85440 D83 -2.55012 0.00001 -0.00577 -0.00136 -0.00713 -2.55725 D84 -0.47608 0.00001 -0.00562 -0.00146 -0.00708 -0.48316 D85 1.58348 -0.00000 -0.00632 -0.00176 -0.00808 1.57540 D86 1.64024 0.00003 -0.00477 -0.00093 -0.00571 1.63453 D87 -2.56891 0.00003 -0.00462 -0.00103 -0.00565 -2.57456 D88 -0.50935 0.00001 -0.00532 -0.00134 -0.00665 -0.51600 D89 -0.48894 0.00002 -0.00558 -0.00103 -0.00661 -0.49554 D90 1.58510 0.00001 -0.00542 -0.00113 -0.00655 1.57855 D91 -2.63852 -0.00000 -0.00612 -0.00143 -0.00755 -2.64608 D92 0.45703 0.00003 0.00525 0.00064 0.00589 0.46292 D93 -1.57974 0.00001 0.00488 0.00037 0.00525 -1.57449 D94 2.63306 0.00002 0.00603 0.00058 0.00661 2.63967 D95 2.45734 0.00001 0.00384 0.00024 0.00409 2.46143 D96 0.42058 -0.00002 0.00348 -0.00003 0.00345 0.42402 D97 -1.64981 -0.00001 0.00463 0.00018 0.00481 -1.64500 D98 -1.71261 0.00003 0.00480 0.00061 0.00542 -1.70720 D99 2.53381 0.00000 0.00444 0.00034 0.00477 2.53858 D100 0.46342 0.00001 0.00559 0.00055 0.00614 0.46956 D101 -3.14144 0.00000 -0.00059 0.00018 -0.00042 3.14132 D102 -0.00945 0.00001 -0.00022 0.00044 0.00023 -0.00922 D103 -0.00152 -0.00002 -0.00005 -0.00089 -0.00094 -0.00246 D104 3.13048 -0.00001 0.00033 -0.00063 -0.00030 3.13018 D105 -0.01896 0.00001 -0.00018 0.00068 0.00050 -0.01846 D106 3.13254 0.00000 -0.00057 0.00041 -0.00017 3.13237 D107 3.12960 0.00001 0.00006 0.00019 0.00025 3.12985 D108 -0.00209 -0.00000 -0.00033 -0.00009 -0.00041 -0.00250 Item Value Threshold Converged? Maximum Force 0.000340 0.002500 YES RMS Force 0.000059 0.001667 YES Maximum Displacement 0.058251 0.010000 NO RMS Displacement 0.019466 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.884332 0.000000 3 P 2.761657 5.229371 0.000000 4 O 1.583907 1.698126 4.089559 0.000000 5 O 1.633783 3.749875 1.654976 2.565488 0.000000 6 O 4.014063 1.584622 6.538200 2.533010 4.978321 7 O 1.585616 4.051493 3.251465 2.482313 2.553281 8 O 3.162370 1.589173 5.588611 2.564828 4.402526 9 O 3.271385 5.314856 1.586590 4.601266 2.553534 10 O 4.066721 6.159880 1.590397 5.110416 2.556851 11 O 7.201317 6.385627 8.788096 5.945826 7.318608 12 O 6.457487 5.054285 7.926106 5.107458 6.365026 13 O 5.693474 4.252849 8.046995 4.221832 6.465729 14 O 1.498380 3.157611 3.131976 2.588327 2.556999 15 O 3.531739 1.472820 5.229025 2.613110 3.800671 16 O 3.095676 5.922295 1.487709 4.536123 2.555692 17 O 8.319709 6.159935 10.650038 6.749557 9.006476 18 O 11.389530 9.626016 13.963425 9.995898 12.432157 19 N 7.993131 6.509790 10.334293 6.559445 8.777458 20 N 9.678799 7.734877 12.174893 8.189449 10.582642 21 C 5.033834 2.643636 7.320712 3.465222 5.682792 22 C 6.869465 5.607919 9.054692 5.454927 7.500926 23 C 5.203132 3.531958 7.356116 3.661559 5.716423 24 C 7.278171 5.938113 9.176454 5.846792 7.602941 25 C 6.517347 4.825586 8.402009 5.019492 6.776002 26 C 8.565297 6.656101 10.972040 7.046824 9.362300 27 C 10.320636 8.626503 12.847337 8.915428 11.309900 28 C 8.635691 7.437061 10.996732 7.319770 9.517781 29 C 9.743506 8.417395 12.193322 8.429614 10.717932 30 H 2.125710 4.880237 2.770547 3.323623 2.597627 31 H 2.690293 2.147185 4.911166 2.632618 3.940029 32 H 4.564972 6.799672 2.141089 5.592417 3.101838 33 H 2.812491 4.699757 2.132905 4.128044 2.599876 34 H 6.963236 6.165525 8.349665 5.745039 6.891146 35 H 7.306169 5.754547 8.677647 5.961552 7.139982 36 H 10.217152 8.064829 12.727404 8.699840 11.115609 37 H 5.155822 2.691057 7.166050 3.674849 5.544844 38 H 5.958412 3.422930 8.340641 4.405382 6.717209 39 H 6.882574 6.069937 8.959127 5.615561 7.493896 40 H 4.435425 3.308804 6.411063 2.999080 4.793505 41 H 8.346883 6.852534 10.243085 6.888920 8.662633 42 H 7.193705 5.139783 9.157043 5.648142 7.512847 43 H 8.343247 7.507593 10.593985 7.143239 9.189889 44 H 10.351628 9.221053 12.782802 9.124509 11.368116 6 7 8 9 10 6 O 0.000000 7 O 4.771219 0.000000 8 O 2.449631 4.232684 0.000000 9 O 6.804757 4.157844 5.379057 0.000000 10 O 7.447864 4.579029 6.774737 2.467137 0.000000 11 O 5.504075 7.127580 7.708202 9.854833 9.025728 12 O 4.458085 6.965944 6.572340 8.699128 8.027334 13 O 2.921317 5.763861 5.191988 8.782780 8.784505 14 O 4.487949 2.649421 2.767827 2.892433 4.558045 15 O 2.624581 4.929124 2.659785 5.166102 5.843594 16 O 7.058557 2.830111 6.124064 2.658205 2.624249 17 O 4.676171 8.647500 7.028923 11.204529 11.257121 18 O 8.048845 11.262119 9.974066 14.578589 14.834226 19 N 5.039871 7.889139 7.303300 11.123799 11.035338 20 N 6.156747 9.740120 8.306037 12.773717 12.937585 21 C 1.452212 5.759658 3.805557 7.701709 7.993904 22 C 4.309132 6.782792 6.603229 9.923206 9.669712 23 C 2.449797 5.592754 4.795755 8.033131 7.932816 24 C 4.809762 7.367897 7.185182 10.070668 9.550562 25 C 3.820397 6.925160 6.180980 9.128186 8.749153 26 C 5.112667 8.680223 7.408032 11.612661 11.663352 27 C 7.055397 10.186879 9.079426 13.511559 13.681478 28 C 5.992008 8.303945 8.071202 11.849470 11.777541 29 C 6.912191 9.414659 8.905557 12.982960 13.033420 30 H 5.714116 0.989567 5.026357 3.811891 4.099634 31 H 3.296238 3.827317 0.986962 4.570327 6.185670 32 H 7.982722 4.779385 7.462907 3.277323 0.972418 33 H 6.199300 3.838303 4.552672 0.985832 3.306769 34 H 5.467547 7.034759 7.596256 9.398849 8.452590 35 H 5.157919 7.890621 7.269578 9.391963 8.677293 36 H 6.497167 10.401355 8.598104 13.234955 13.477702 37 H 2.090547 6.099135 4.021837 7.458559 7.676712 38 H 2.038845 6.640368 4.290462 8.651467 9.058510 39 H 4.903323 6.553948 7.024480 9.957836 9.578255 40 H 2.669121 4.771336 4.678455 7.209306 6.938497 41 H 5.648907 8.458107 8.074686 11.114571 10.574732 42 H 4.031370 7.726262 6.409939 9.749649 9.519816 43 H 6.182834 7.836600 8.156361 11.550378 11.368778 44 H 7.753987 9.884394 9.625814 13.613235 13.663850 11 12 13 14 15 11 O 0.000000 12 O 2.633246 0.000000 13 O 3.197227 3.546837 0.000000 14 O 8.506010 7.559718 6.667753 0.000000 15 O 6.704978 4.860251 5.083253 3.732759 0.000000 16 O 9.031403 8.585778 8.269208 3.559946 6.233566 17 O 4.357199 4.283973 3.008783 9.088768 6.615773 18 O 7.486316 8.537667 6.090400 12.063236 10.506132 19 N 3.588325 4.785875 2.355815 8.949502 7.297305 20 N 5.643787 6.335878 4.189472 10.408614 8.465234 21 C 4.577288 3.266739 2.406036 5.694652 3.068517 22 C 2.386086 3.619293 1.414583 7.953928 6.319351 23 C 3.109119 2.413856 1.429315 6.190873 4.019098 24 C 1.414911 2.466292 2.394802 8.430500 6.304499 25 C 2.427168 1.427402 2.378605 7.551094 4.969899 26 C 4.399714 4.977448 2.972854 9.380837 7.318194 27 C 6.299327 7.403800 4.923517 11.068172 9.500342 28 C 4.405804 6.015425 3.331600 9.595565 8.372610 29 C 5.668051 7.181592 4.480799 10.602930 9.386346 30 H 7.799961 7.662890 6.678824 2.982988 5.609223 31 H 8.275118 7.166901 5.920189 1.919450 3.007169 32 H 9.039622 8.269458 9.043086 5.220241 6.570708 33 H 9.724861 8.566366 8.348904 2.064367 4.696978 34 H 0.977226 1.971228 3.609200 8.272618 6.286777 35 H 3.171288 0.969401 4.299773 8.350973 5.398374 36 H 6.343976 6.727294 4.861692 10.859882 8.702253 37 H 4.926582 3.032736 3.350282 5.761738 2.544504 38 H 4.985123 3.843077 2.585958 6.497318 3.880423 39 H 2.337487 4.180980 2.065077 8.064948 6.864656 40 H 3.087527 2.441453 2.076647 5.582419 3.760858 41 H 2.078293 3.066969 3.239529 9.464702 7.154098 42 H 3.316536 2.090376 2.895870 8.085665 5.192967 43 H 4.214035 6.131021 3.460602 9.390158 8.492489 44 H 6.417148 8.120878 5.340463 11.211771 10.262634 16 17 18 19 20 16 O 0.000000 17 O 11.072029 0.000000 18 O 14.011941 4.569708 0.000000 19 N 10.455691 2.307142 4.061086 0.000000 20 N 12.383678 2.284261 2.286932 2.334250 0.000000 21 C 7.931796 3.590319 7.533505 4.335585 5.427783 22 C 9.212337 2.797730 5.528752 1.470194 3.694426 23 C 7.808712 3.346745 7.203023 3.468881 5.104576 24 C 9.503316 2.945789 6.416564 2.563400 4.405504 25 C 8.936893 2.941216 7.158173 3.457921 4.951186 26 C 11.235951 1.223782 3.591167 1.399255 1.378770 27 C 12.905251 3.619718 1.218516 2.845703 1.414591 28 C 10.943648 3.549063 3.576400 1.383123 2.675393 29 C 12.119443 4.070504 2.395905 2.408461 2.385970 30 H 1.986302 9.581638 12.189572 8.779954 10.684815 31 H 5.424153 7.940135 10.845658 8.093982 9.209326 32 H 2.661721 11.597760 15.080193 11.220997 13.223123 33 H 2.995881 10.732186 13.989104 10.685429 12.232544 34 H 8.716660 4.762694 8.283555 4.367026 6.324335 35 H 9.415245 4.430351 8.772856 5.242911 6.549071 36 H 13.019738 2.471442 2.482125 3.240706 1.014220 37 H 7.961671 4.187928 8.406687 5.208112 6.227732 38 H 8.923157 2.884105 6.753603 4.006705 4.658399 39 H 8.958964 3.843770 5.919337 2.052696 4.385868 40 H 6.842065 4.410313 8.110253 4.234011 6.084605 41 H 10.594241 2.733696 6.016865 2.634672 4.048538 42 H 9.769852 2.329886 6.828754 3.581450 4.552480 43 H 10.424782 4.385040 4.508463 2.081795 3.757117 44 H 12.596765 5.152023 2.704678 3.389304 3.376920 21 22 23 24 25 21 C 0.000000 22 C 3.571251 0.000000 23 C 1.516566 2.347282 0.000000 24 C 3.724290 1.545869 2.414169 0.000000 25 C 2.537385 2.435216 1.538500 1.548558 0.000000 26 C 4.251382 2.475352 3.781502 3.100460 3.583437 27 C 6.501522 4.313110 6.057181 5.242752 6.026173 28 C 5.510130 2.468312 4.623836 3.683724 4.752027 29 C 6.467884 3.732512 5.768988 4.856933 5.862538 30 H 6.672231 7.635954 6.468487 8.158700 7.737668 31 H 4.636469 7.314344 5.502974 7.882602 6.899777 32 H 8.479358 9.826298 8.255853 9.694127 9.022139 33 H 7.214514 9.563508 7.665864 9.818521 8.855413 34 H 4.489382 3.097196 3.115300 1.922233 2.308685 35 H 3.859477 4.242731 3.208680 2.919431 1.963620 36 H 5.718010 4.493757 5.606897 5.029956 5.374132 37 H 1.093913 4.370141 2.153150 4.176876 2.736284 38 H 1.091487 3.613208 2.148569 3.882734 2.843994 39 H 4.370660 1.094169 3.035851 2.144585 3.238208 40 H 2.157562 2.912404 1.098887 2.894783 2.156880 41 H 4.459109 2.203407 3.336133 1.097054 2.215443 42 H 2.608402 2.965521 2.182684 2.180812 1.090618 43 H 5.819744 2.580432 4.767003 3.828964 5.003029 44 H 7.417507 4.593168 6.682772 5.754690 6.837392 26 27 28 29 30 26 C 0.000000 27 C 2.518517 0.000000 28 C 2.418466 2.429669 0.000000 29 C 2.846793 1.454861 1.349412 0.000000 30 H 9.612793 11.108070 9.161337 10.287285 0.000000 31 H 8.290934 9.936991 8.810290 9.681162 4.492881 32 H 11.941552 13.909306 11.898320 13.178079 4.192333 33 H 11.124219 12.958212 11.397074 12.476109 3.660697 34 H 5.020770 7.101318 5.299523 6.558556 7.662077 35 H 5.247306 7.691206 6.514380 7.600796 8.574943 36 H 2.028906 2.072292 3.689518 3.306217 11.362362 37 H 5.031091 7.391713 6.453377 7.423810 6.941445 38 H 3.615806 5.804635 5.197951 5.980311 7.584366 39 H 3.338429 4.711591 2.460761 3.809980 7.342025 40 H 4.761012 6.936630 5.245734 6.480291 5.583312 41 H 2.887620 4.916658 3.718432 4.703116 9.254313 42 H 3.271592 5.785577 4.956786 5.889538 8.574844 43 H 3.359392 3.431949 1.084476 2.131227 8.633826 44 H 3.928305 2.187194 2.125503 1.081575 10.720124 31 32 33 34 35 31 H 0.000000 32 H 6.896452 0.000000 33 H 3.688795 4.103727 0.000000 34 H 8.122415 8.482002 9.331413 0.000000 35 H 7.892188 8.934591 9.280478 2.497393 0.000000 36 H 9.538961 13.815825 12.668711 6.940295 6.832407 37 H 4.780217 8.216997 7.036755 4.627642 3.477683 38 H 5.215452 9.558360 8.104285 5.027315 4.277841 39 H 7.638118 9.635683 9.645591 3.178903 4.876110 40 H 5.222890 7.211850 6.926205 2.927696 3.378840 41 H 8.822045 10.717748 10.858225 2.575772 3.201611 42 H 7.214261 9.862719 9.422069 3.240428 2.188729 43 H 8.806228 11.413451 11.145905 5.144898 6.724268 44 H 10.356481 13.763495 13.105000 7.346704 8.571569 36 37 38 39 40 36 H 0.000000 37 H 6.423043 0.000000 38 H 4.824854 1.794041 0.000000 39 H 5.284141 5.171449 4.553231 0.000000 40 H 6.649444 2.541280 3.056777 3.266061 0.000000 41 H 4.590125 4.854671 4.407756 2.815450 3.939134 42 H 4.786131 2.708242 2.541997 3.940324 3.031326 43 H 4.770740 6.765009 5.695709 2.098377 5.176675 44 H 4.219734 8.401994 6.968849 4.470504 7.313024 41 42 43 44 41 H 0.000000 42 H 2.395037 0.000000 43 H 4.041517 5.420245 0.000000 44 H 5.621524 6.929633 2.487750 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.410785 -0.693743 0.658872 2 15 0 -1.410392 -1.349828 -1.312765 3 15 0 -5.814399 0.666179 0.658723 4 8 0 -1.947805 -0.530600 0.074205 5 8 0 -4.236399 0.625445 0.161528 6 8 0 0.152728 -1.384409 -1.054914 7 8 0 -3.201289 -0.481799 2.216231 8 8 0 -1.804258 -2.856660 -0.996860 9 8 0 -6.534523 -0.401578 -0.267876 10 8 0 -6.366648 2.036532 0.070067 11 8 0 2.557520 3.330760 0.454722 12 8 0 1.387813 2.824819 -1.849577 13 8 0 2.209823 0.154728 0.335593 14 8 0 -4.122537 -1.928770 0.197070 15 8 0 -1.900683 -0.687980 -2.533735 16 8 0 -5.853265 0.503222 2.136969 17 8 0 4.595410 0.007747 -1.492013 18 8 0 7.911792 -1.869838 1.029597 19 7 0 4.513962 0.341381 0.789425 20 7 0 6.228881 -0.907836 -0.183835 21 6 0 1.035720 -0.418702 -1.684722 22 6 0 3.231700 1.056654 0.714201 23 6 0 1.411036 0.690918 -0.721470 24 6 0 3.175918 2.267720 -0.244923 25 6 0 2.255559 1.787131 -1.393838 26 6 0 5.075443 -0.178889 -0.381888 27 6 0 6.890462 -1.205260 1.030626 28 6 0 5.081518 0.077862 2.022902 29 6 0 6.211988 -0.640476 2.187048 30 1 0 -4.056323 -0.191217 2.620858 31 1 0 -2.743635 -2.917543 -0.700283 32 1 0 -6.454999 2.706177 0.769613 33 1 0 -5.998876 -1.228430 -0.303416 34 1 0 1.913919 3.715818 -0.171759 35 1 0 1.793085 3.247848 -2.621937 36 1 0 6.649082 -1.285805 -1.025983 37 1 0 0.548529 0.000906 -2.569718 38 1 0 1.927861 -0.978159 -1.971839 39 1 0 3.048001 1.431305 1.725684 40 1 0 0.505119 1.152821 -0.304920 41 1 0 4.174250 2.556085 -0.596641 42 1 0 2.852717 1.377673 -2.209432 43 1 0 4.546087 0.503077 2.864682 44 1 0 6.631403 -0.819212 3.167838 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2948912 0.0525705 0.0512900 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3707.2145214045 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17442595 A.U. after 10 cycles Convg = 0.7796D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000496793 RMS 0.000061385 Step number 57 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 6.22D-02 DXMaxT set to 5.75D-01 Eigenvalues --- 0.00163 0.00198 0.00344 0.00391 0.00468 Eigenvalues --- 0.00629 0.00648 0.00803 0.01218 0.01321 Eigenvalues --- 0.01586 0.02016 0.02405 0.02606 0.02608 Eigenvalues --- 0.02661 0.02806 0.02853 0.03049 0.03104 Eigenvalues --- 0.03437 0.03720 0.04248 0.04270 0.04696 Eigenvalues --- 0.05149 0.05276 0.05319 0.05401 0.05549 Eigenvalues --- 0.05758 0.05794 0.06039 0.06648 0.06713 Eigenvalues --- 0.07015 0.07792 0.08383 0.08856 0.11275 Eigenvalues --- 0.12092 0.13581 0.14130 0.14444 0.14740 Eigenvalues --- 0.14836 0.15406 0.15630 0.15704 0.15964 Eigenvalues --- 0.15986 0.16011 0.16061 0.16193 0.16264 Eigenvalues --- 0.16549 0.16892 0.17359 0.17511 0.17722 Eigenvalues --- 0.18510 0.19070 0.19288 0.20729 0.21152 Eigenvalues --- 0.21682 0.21854 0.22307 0.22468 0.22616 Eigenvalues --- 0.23184 0.23667 0.23913 0.24723 0.24940 Eigenvalues --- 0.25254 0.25599 0.27207 0.28137 0.28466 Eigenvalues --- 0.29943 0.32151 0.33713 0.33848 0.34108 Eigenvalues --- 0.34330 0.34430 0.34916 0.36312 0.37598 Eigenvalues --- 0.38729 0.40907 0.42627 0.45236 0.46984 Eigenvalues --- 0.48495 0.48834 0.49630 0.51087 0.51335 Eigenvalues --- 0.51662 0.52800 0.54484 0.55309 0.58733 Eigenvalues --- 0.60962 0.61445 0.62383 0.64611 0.68017 Eigenvalues --- 0.77274 0.77610 0.78273 0.80394 0.89851 Eigenvalues --- 0.91711 0.93635 0.94609 0.95345 0.96804 Eigenvalues --- 0.98223 0.98729 0.99954 1.00468 1.01420 Eigenvalues --- 1.033591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.34908 -0.35246 0.18999 -0.30654 0.10690 DIIS coeff's: -0.02028 0.00263 -0.00355 0.03264 -0.07222 DIIS coeff's: 0.07381 Cosine: 0.887 > 0.500 Length: 0.932 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00713264 RMS(Int)= 0.00001209 Iteration 2 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99315 0.00032 0.00009 0.00025 0.00034 2.99349 R2 3.08740 0.00014 -0.00033 0.00009 -0.00023 3.08717 R3 2.99638 -0.00015 -0.00022 -0.00004 -0.00025 2.99613 R4 2.83153 -0.00009 0.00008 -0.00010 -0.00001 2.83151 R5 3.20899 -0.00003 -0.00046 0.00008 -0.00038 3.20861 R6 2.99450 0.00014 0.00017 0.00017 0.00034 2.99484 R7 3.00310 0.00004 0.00016 0.00011 0.00026 3.00337 R8 2.78323 0.00000 -0.00006 0.00002 -0.00005 2.78318 R9 3.12745 -0.00050 0.00017 -0.00019 -0.00002 3.12743 R10 2.99822 -0.00009 -0.00027 -0.00005 -0.00032 2.99790 R11 3.00541 -0.00003 -0.00030 -0.00005 -0.00035 3.00507 R12 2.81136 -0.00001 0.00003 -0.00000 0.00003 2.81139 R13 2.74428 -0.00009 -0.00010 0.00000 -0.00010 2.74419 R14 1.87001 0.00002 0.00018 0.00009 0.00028 1.87029 R15 1.86509 0.00006 -0.00003 0.00005 0.00002 1.86511 R16 1.86295 -0.00020 -0.00006 -0.00019 -0.00024 1.86271 R17 1.83760 0.00002 -0.00012 0.00002 -0.00011 1.83750 R18 2.67379 -0.00009 0.00040 0.00010 0.00050 2.67430 R19 1.84669 -0.00009 -0.00004 -0.00005 -0.00009 1.84660 R20 2.69740 0.00005 0.00004 -0.00002 0.00002 2.69742 R21 1.83190 -0.00004 -0.00004 -0.00003 -0.00007 1.83183 R22 2.67318 0.00001 0.00020 0.00011 0.00031 2.67349 R23 2.70101 0.00003 0.00007 -0.00007 0.00001 2.70102 R24 2.31261 -0.00003 -0.00001 -0.00005 -0.00005 2.31256 R25 2.30266 0.00002 0.00003 0.00000 0.00004 2.30270 R26 2.77826 -0.00004 0.00011 -0.00012 -0.00001 2.77825 R27 2.64421 -0.00007 -0.00013 0.00006 -0.00007 2.64414 R28 2.61372 0.00001 0.00010 0.00001 0.00011 2.61383 R29 2.60550 0.00003 0.00003 0.00002 0.00005 2.60555 R30 2.67319 -0.00000 -0.00007 -0.00002 -0.00008 2.67310 R31 1.91660 0.00003 -0.00005 0.00003 -0.00002 1.91658 R32 2.86589 0.00003 -0.00020 0.00001 -0.00019 2.86571 R33 2.06720 0.00002 0.00001 0.00000 0.00002 2.06721 R34 2.06261 -0.00000 0.00005 -0.00002 0.00003 2.06264 R35 2.92127 0.00006 -0.00032 0.00012 -0.00020 2.92107 R36 2.06768 0.00001 -0.00007 0.00006 -0.00001 2.06767 R37 2.90734 -0.00006 0.00000 -0.00015 -0.00015 2.90719 R38 2.07660 0.00003 0.00004 0.00003 0.00006 2.07666 R39 2.92635 0.00008 -0.00066 0.00006 -0.00060 2.92575 R40 2.07313 -0.00004 0.00007 -0.00005 0.00001 2.07315 R41 2.06097 0.00007 -0.00002 0.00012 0.00009 2.06106 R42 2.74929 0.00005 -0.00011 0.00005 -0.00007 2.74922 R43 2.55002 0.00000 0.00000 -0.00001 -0.00000 2.55001 R44 2.04936 0.00002 -0.00006 0.00003 -0.00004 2.04933 R45 2.04388 0.00003 -0.00004 0.00003 -0.00001 2.04387 A1 1.84546 -0.00003 -0.00002 -0.00024 -0.00026 1.84520 A2 1.79953 -0.00000 0.00011 0.00014 0.00025 1.79979 A3 1.99312 -0.00004 0.00001 -0.00003 -0.00002 1.99309 A4 1.83157 0.00000 -0.00029 0.00016 -0.00013 1.83143 A5 1.90886 0.00002 0.00037 -0.00027 0.00010 1.90896 A6 2.06649 0.00005 -0.00020 0.00022 0.00002 2.06651 A7 1.76176 0.00005 -0.00036 0.00047 0.00011 1.76187 A8 1.78916 -0.00009 0.00005 -0.00013 -0.00009 1.78908 A9 1.93366 0.00001 0.00030 -0.00007 0.00023 1.93390 A10 1.76343 -0.00008 0.00009 -0.00022 -0.00012 1.76330 A11 2.06358 0.00008 -0.00011 0.00007 -0.00004 2.06354 A12 2.10410 0.00002 -0.00003 -0.00006 -0.00008 2.10401 A13 1.81394 -0.00001 0.00031 -0.00008 0.00023 1.81417 A14 1.81430 0.00004 0.00023 0.00026 0.00049 1.81479 A15 1.89729 -0.00004 -0.00051 -0.00013 -0.00064 1.89666 A16 1.77839 -0.00005 -0.00051 -0.00027 -0.00078 1.77761 A17 2.08832 0.00003 0.00024 0.00005 0.00029 2.08862 A18 2.04102 0.00003 0.00027 0.00018 0.00045 2.04147 A19 2.14613 -0.00020 -0.00016 -0.00042 -0.00058 2.14554 A20 1.99353 0.00003 -0.00009 0.00025 0.00016 1.99369 A21 2.11145 0.00003 -0.00040 0.00014 -0.00026 2.11119 A22 1.90360 -0.00000 -0.00034 0.00026 -0.00008 1.90352 A23 1.93277 -0.00007 -0.00015 -0.00029 -0.00045 1.93232 A24 1.91654 -0.00002 0.00021 0.00019 0.00039 1.91694 A25 1.93761 0.00007 0.00052 0.00032 0.00084 1.93845 A26 1.84096 -0.00014 -0.00015 -0.00015 -0.00029 1.84066 A27 1.89386 -0.00002 0.00004 -0.00000 0.00004 1.89390 A28 1.94171 -0.00001 -0.00049 -0.00021 -0.00071 1.94100 A29 2.08064 -0.00014 0.00018 -0.00015 0.00003 2.08067 A30 2.09003 0.00011 -0.00029 0.00003 -0.00025 2.08978 A31 2.10718 0.00003 -0.00004 0.00003 -0.00001 2.10716 A32 2.24687 -0.00001 0.00003 -0.00000 0.00003 2.24690 A33 2.00904 0.00001 -0.00007 0.00003 -0.00004 2.00901 A34 2.02723 -0.00000 0.00003 -0.00002 0.00001 2.02724 A35 1.94074 0.00006 -0.00001 0.00036 0.00035 1.94110 A36 1.91256 -0.00001 -0.00026 0.00026 0.00001 1.91257 A37 1.84441 -0.00003 -0.00003 -0.00009 -0.00012 1.84429 A38 1.92134 -0.00003 -0.00008 -0.00014 -0.00021 1.92113 A39 1.91753 0.00003 0.00035 -0.00026 0.00009 1.91762 A40 1.92604 -0.00001 0.00002 -0.00013 -0.00012 1.92593 A41 1.91086 -0.00008 -0.00015 -0.00037 -0.00053 1.91033 A42 1.88323 0.00002 -0.00031 -0.00002 -0.00033 1.88290 A43 1.92245 0.00002 0.00016 0.00007 0.00023 1.92269 A44 2.03126 0.00003 0.00025 0.00013 0.00038 2.03164 A45 1.83974 0.00003 -0.00006 0.00019 0.00013 1.83987 A46 1.87470 -0.00001 0.00014 0.00002 0.00015 1.87486 A47 1.91088 0.00006 0.00002 -0.00000 0.00002 1.91090 A48 1.85848 0.00002 -0.00060 -0.00016 -0.00077 1.85771 A49 1.91566 -0.00002 0.00017 0.00029 0.00046 1.91611 A50 1.96015 -0.00008 0.00046 -0.00011 0.00035 1.96051 A51 1.92228 -0.00001 -0.00004 0.00016 0.00012 1.92240 A52 1.89515 0.00002 -0.00002 -0.00017 -0.00020 1.89495 A53 1.87294 0.00005 -0.00076 -0.00016 -0.00092 1.87202 A54 1.91801 -0.00001 -0.00045 0.00003 -0.00042 1.91759 A55 1.93775 -0.00002 0.00023 0.00009 0.00033 1.93808 A56 1.81176 -0.00004 0.00005 -0.00007 -0.00003 1.81173 A57 1.95196 0.00003 0.00037 0.00023 0.00060 1.95257 A58 1.96553 -0.00000 0.00048 -0.00014 0.00034 1.96587 A59 1.90056 -0.00001 0.00034 0.00027 0.00061 1.90117 A60 1.95258 -0.00002 0.00011 -0.00020 -0.00008 1.95249 A61 1.94661 -0.00000 0.00019 -0.00013 0.00006 1.94667 A62 1.79582 0.00002 -0.00067 -0.00010 -0.00078 1.79504 A63 1.93893 -0.00001 -0.00009 -0.00000 -0.00010 1.93883 A64 1.92402 0.00002 0.00006 0.00016 0.00023 1.92425 A65 2.14748 -0.00007 -0.00000 0.00006 0.00006 2.14754 A66 2.14014 0.00006 0.00002 -0.00006 -0.00004 2.14010 A67 1.99547 0.00001 -0.00002 -0.00001 -0.00003 1.99544 A68 2.10128 0.00001 0.00001 -0.00001 0.00000 2.10128 A69 2.21841 0.00000 -0.00003 0.00002 -0.00001 2.21839 A70 1.96350 -0.00001 0.00002 -0.00001 0.00001 1.96351 A71 2.15756 -0.00002 0.00003 -0.00005 -0.00002 2.15754 A72 1.99866 -0.00001 0.00008 -0.00006 0.00002 1.99868 A73 2.12695 0.00003 -0.00011 0.00012 0.00000 2.12695 A74 2.09515 0.00001 -0.00004 0.00005 0.00000 2.09515 A75 2.06667 -0.00002 0.00011 -0.00004 0.00007 2.06674 A76 2.12133 0.00001 -0.00006 -0.00000 -0.00007 2.12126 D1 -1.76173 0.00001 -0.00056 0.00150 0.00094 -1.76078 D2 2.60307 0.00001 -0.00028 0.00136 0.00108 2.60415 D3 0.33775 -0.00002 -0.00011 0.00099 0.00088 0.33863 D4 3.13808 0.00003 0.00117 -0.00011 0.00107 3.13914 D5 -1.24962 0.00002 0.00118 0.00002 0.00120 -1.24843 D6 0.98437 0.00009 0.00097 0.00023 0.00119 0.98556 D7 2.73288 -0.00005 0.00065 -0.00212 -0.00147 2.73141 D8 0.80414 -0.00002 0.00073 -0.00196 -0.00123 0.80291 D9 -1.33061 -0.00007 0.00061 -0.00188 -0.00127 -1.33188 D10 -2.70226 0.00010 -0.00036 -0.00118 -0.00154 -2.70380 D11 -0.88639 0.00001 -0.00035 -0.00131 -0.00167 -0.88806 D12 1.38056 -0.00003 -0.00017 -0.00152 -0.00169 1.37887 D13 -1.72362 -0.00008 -0.00526 -0.00057 -0.00583 -1.72945 D14 2.72314 0.00003 -0.00524 -0.00050 -0.00574 2.71741 D15 0.38720 0.00001 -0.00520 -0.00027 -0.00548 0.38172 D16 0.86298 -0.00001 0.00121 -0.00016 0.00106 0.86404 D17 2.67755 -0.00001 0.00087 0.00025 0.00112 2.67867 D18 -1.29405 0.00004 0.00079 0.00009 0.00088 -1.29317 D19 -1.30205 -0.00004 -0.00038 0.00006 -0.00032 -1.30237 D20 3.12610 0.00001 -0.00001 0.00029 0.00028 3.12638 D21 0.94023 -0.00003 -0.00019 -0.00000 -0.00019 0.94003 D22 0.80770 -0.00003 -0.00017 0.00025 0.00008 0.80778 D23 2.68959 -0.00001 0.00000 0.00042 0.00043 2.69001 D24 -1.31165 0.00002 0.00009 0.00045 0.00054 -1.31111 D25 -1.83118 0.00010 0.00470 0.00440 0.00910 -1.82208 D26 2.57039 0.00011 0.00447 0.00449 0.00896 2.57935 D27 0.25973 0.00009 0.00439 0.00453 0.00892 0.26864 D28 1.75372 -0.00009 0.00231 -0.00222 0.00009 1.75381 D29 -0.37437 -0.00008 0.00258 -0.00246 0.00012 -0.37425 D30 -2.44956 -0.00004 0.00270 -0.00239 0.00032 -2.44924 D31 -2.35651 -0.00003 -0.00559 -0.00258 -0.00817 -2.36468 D32 -0.39742 -0.00006 -0.00615 -0.00274 -0.00888 -0.40630 D33 1.78871 -0.00008 -0.00569 -0.00283 -0.00851 1.78019 D34 -2.63804 0.00005 0.00245 0.00321 0.00566 -2.63238 D35 1.67204 0.00004 0.00301 0.00328 0.00629 1.67833 D36 -0.49211 0.00003 0.00270 0.00331 0.00601 -0.48610 D37 -2.30224 -0.00001 -0.00208 -0.00174 -0.00381 -2.30606 D38 -0.07586 -0.00002 -0.00208 -0.00185 -0.00392 -0.07979 D39 1.96561 -0.00001 -0.00200 -0.00180 -0.00380 1.96181 D40 2.48209 -0.00003 0.00393 0.00173 0.00566 2.48775 D41 0.35904 0.00002 0.00373 0.00196 0.00569 0.36473 D42 -1.68911 -0.00001 0.00401 0.00211 0.00612 -1.68300 D43 1.15279 -0.00001 -0.00084 0.00038 -0.00046 1.15233 D44 -0.98779 0.00001 -0.00049 0.00062 0.00013 -0.98767 D45 -3.06291 -0.00002 -0.00077 0.00038 -0.00038 -3.06329 D46 -1.87880 0.00002 0.00058 0.00134 0.00192 -1.87688 D47 2.26380 0.00004 0.00093 0.00158 0.00251 2.26631 D48 0.18869 0.00001 0.00066 0.00134 0.00200 0.19069 D49 0.08806 0.00003 0.00086 0.00120 0.00206 0.09011 D50 -3.06762 0.00001 0.00088 0.00098 0.00186 -3.06576 D51 3.11853 0.00001 -0.00059 0.00023 -0.00037 3.11817 D52 -0.03715 -0.00002 -0.00057 0.00001 -0.00056 -0.03771 D53 3.07011 -0.00003 -0.00101 -0.00086 -0.00187 3.06824 D54 -0.07776 -0.00003 -0.00123 -0.00099 -0.00221 -0.07997 D55 0.04023 0.00001 0.00042 0.00012 0.00055 0.04078 D56 -3.10764 0.00001 0.00020 0.00000 0.00020 -3.10744 D57 -3.13829 -0.00001 0.00031 -0.00019 0.00012 -3.13817 D58 0.01732 0.00001 0.00029 0.00003 0.00031 0.01763 D59 -0.00777 -0.00000 0.00035 0.00027 0.00062 -0.00716 D60 -3.13535 0.00002 0.00032 0.00048 0.00081 -3.13454 D61 -3.14142 -0.00000 0.00011 0.00060 0.00071 -3.14071 D62 0.00220 -0.00000 0.00016 -0.00016 -0.00000 0.00219 D63 0.01134 -0.00001 0.00007 0.00014 0.00021 0.01155 D64 -3.12823 -0.00001 0.00012 -0.00063 -0.00050 -3.12873 D65 1.16000 -0.00001 -0.00108 0.00192 0.00084 1.16084 D66 -3.06254 0.00000 -0.00153 0.00165 0.00011 -3.06243 D67 -0.94797 -0.00002 -0.00128 0.00146 0.00018 -0.94779 D68 -3.00021 0.00000 -0.00145 0.00240 0.00095 -2.99927 D69 -0.93957 0.00002 -0.00191 0.00213 0.00022 -0.93935 D70 1.17500 -0.00001 -0.00165 0.00194 0.00029 1.17529 D71 -0.87565 -0.00002 -0.00125 0.00197 0.00072 -0.87492 D72 1.18500 -0.00001 -0.00170 0.00170 -0.00000 1.18499 D73 -2.98361 -0.00003 -0.00145 0.00152 0.00007 -2.98355 D74 1.79749 0.00001 -0.00130 0.00092 -0.00038 1.79710 D75 -0.23294 0.00003 -0.00049 0.00099 0.00050 -0.23244 D76 -2.35658 0.00004 -0.00129 0.00108 -0.00022 -2.35679 D77 -2.33076 -0.00005 -0.00157 0.00050 -0.00107 -2.33183 D78 1.92200 -0.00004 -0.00076 0.00057 -0.00019 1.92181 D79 -0.20163 -0.00003 -0.00157 0.00066 -0.00091 -0.20254 D80 -0.27473 -0.00001 -0.00140 0.00084 -0.00057 -0.27529 D81 -2.30515 0.00000 -0.00059 0.00091 0.00032 -2.30484 D82 1.85440 0.00002 -0.00139 0.00099 -0.00040 1.85400 D83 -2.55725 0.00000 -0.00372 -0.00109 -0.00482 -2.56207 D84 -0.48316 -0.00001 -0.00379 -0.00125 -0.00504 -0.48820 D85 1.57540 0.00002 -0.00414 -0.00111 -0.00525 1.57014 D86 1.63453 -0.00004 -0.00363 -0.00092 -0.00455 1.62998 D87 -2.57456 -0.00005 -0.00370 -0.00108 -0.00477 -2.57933 D88 -0.51600 -0.00003 -0.00404 -0.00094 -0.00499 -0.52099 D89 -0.49554 0.00000 -0.00386 -0.00093 -0.00480 -0.50034 D90 1.57855 -0.00001 -0.00393 -0.00109 -0.00502 1.57353 D91 -2.64608 0.00002 -0.00428 -0.00095 -0.00523 -2.65131 D92 0.46292 -0.00005 0.00369 0.00053 0.00421 0.46713 D93 -1.57449 -0.00004 0.00362 0.00035 0.00397 -1.57052 D94 2.63967 -0.00005 0.00406 0.00034 0.00440 2.64407 D95 2.46143 -0.00002 0.00264 0.00032 0.00296 2.46439 D96 0.42402 -0.00001 0.00257 0.00015 0.00272 0.42674 D97 -1.64500 -0.00002 0.00302 0.00013 0.00315 -1.64185 D98 -1.70720 -0.00001 0.00337 0.00049 0.00386 -1.70334 D99 2.53858 -0.00001 0.00330 0.00031 0.00362 2.54219 D100 0.46956 -0.00001 0.00375 0.00030 0.00405 0.47360 D101 3.14132 -0.00000 -0.00028 -0.00055 -0.00083 3.14049 D102 -0.00922 -0.00000 0.00017 -0.00060 -0.00044 -0.00966 D103 -0.00246 -0.00000 -0.00034 0.00028 -0.00006 -0.00252 D104 3.13018 -0.00000 0.00011 0.00023 0.00034 3.13052 D105 -0.01846 -0.00000 0.00007 -0.00028 -0.00021 -0.01867 D106 3.13237 -0.00000 -0.00039 -0.00022 -0.00062 3.13175 D107 3.12985 0.00000 0.00031 -0.00015 0.00016 3.13001 D108 -0.00250 0.00000 -0.00016 -0.00009 -0.00025 -0.00275 Item Value Threshold Converged? Maximum Force 0.000497 0.002500 YES RMS Force 0.000061 0.001667 YES Maximum Displacement 0.026986 0.010000 NO RMS Displacement 0.007129 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.883852 0.000000 3 P 2.761686 5.228589 0.000000 4 O 1.584087 1.697925 4.089528 0.000000 5 O 1.633660 3.748546 1.654964 2.565282 0.000000 6 O 4.014464 1.584800 6.537863 2.533099 4.977476 7 O 1.585482 4.051611 3.250490 2.482599 2.552946 8 O 3.162419 1.589313 5.589232 2.564685 4.402233 9 O 3.271846 5.315287 1.586419 4.602220 2.553622 10 O 4.066880 6.158826 1.590212 5.110533 2.557193 11 O 7.199806 6.378406 8.781417 5.942806 7.311550 12 O 6.467122 5.052880 7.933830 5.116019 6.372753 13 O 5.699178 4.253936 8.049870 4.225602 6.467700 14 O 1.498373 3.157017 3.132842 2.588453 2.556980 15 O 3.530536 1.472796 5.226993 2.613128 3.798394 16 O 3.094931 5.920914 1.487724 4.535008 2.555114 17 O 8.330353 6.170228 10.658427 6.759740 9.014696 18 O 11.392137 9.632387 13.963243 9.997807 12.431804 19 N 7.997213 6.513443 10.334472 6.562207 8.777187 20 N 9.684596 7.742607 12.178142 8.194498 10.585623 21 C 5.036879 2.643551 7.322485 3.468588 5.684524 22 C 6.872714 5.608077 9.053875 5.456491 7.499479 23 C 5.209096 3.532157 7.359384 3.666750 5.719340 24 C 7.281840 5.936779 9.176070 5.849254 7.602287 25 C 6.524428 4.825653 8.406809 5.025813 6.780706 26 C 8.572362 6.663540 10.976239 7.053072 9.366206 27 C 10.323079 8.631814 12.846737 8.917029 11.309075 28 C 8.635661 7.438060 10.992412 7.318310 9.513043 29 C 9.743058 8.419469 12.188948 8.428059 10.713311 30 H 2.125635 4.880114 2.768781 3.323729 2.596725 31 H 2.690385 2.147016 4.912143 2.632610 3.940001 32 H 4.562409 6.794094 2.141448 5.587809 3.098447 33 H 2.813568 4.701118 2.132931 4.129851 2.600350 34 H 6.969547 6.163141 8.350894 5.749701 6.892082 35 H 7.314441 5.750505 8.685432 5.968664 7.147668 36 H 10.224977 8.074949 12.733317 8.707086 11.121259 37 H 5.159601 2.690790 7.168934 3.679706 5.548158 38 H 5.960220 3.422774 8.341790 4.407476 6.718334 39 H 6.882258 6.066825 8.953854 5.613104 7.487818 40 H 4.443199 3.309222 6.415108 3.005840 4.797144 41 H 8.351350 6.853439 10.243156 6.892609 8.662745 42 H 7.201451 5.141900 9.163992 5.655475 7.519833 43 H 8.340708 7.505850 10.586428 7.139012 9.181853 44 H 10.348916 9.221722 12.775738 9.120773 11.360936 6 7 8 9 10 6 O 0.000000 7 O 4.772735 0.000000 8 O 2.449750 4.232967 0.000000 9 O 6.805601 4.157009 5.380994 0.000000 10 O 7.447039 4.578562 6.775019 2.466081 0.000000 11 O 5.499410 7.133452 7.704422 9.847184 9.015367 12 O 4.457006 6.982887 6.571185 8.702989 8.033627 13 O 2.922066 5.773718 5.195682 8.786352 8.785101 14 O 4.488281 2.649314 2.767977 2.893795 4.558510 15 O 2.624688 4.928465 2.659824 5.165085 5.841267 16 O 7.057735 2.827942 6.124125 2.658295 2.624461 17 O 4.686576 8.659741 7.039503 11.214341 11.263949 18 O 8.055192 11.263831 9.982964 14.582436 14.832099 19 N 5.044501 7.895707 7.310127 11.126152 11.032673 20 N 6.164535 9.746258 8.315527 12.779877 12.939029 21 C 1.452161 5.765345 3.804353 7.703233 7.995163 22 C 4.310366 6.790410 6.606708 9.923444 9.665890 23 C 2.449969 5.603160 4.797235 8.035934 7.934317 24 C 4.809820 7.377245 7.186172 10.069806 9.547342 25 C 3.820591 6.937607 6.181358 9.131319 8.752468 26 C 5.120526 8.688765 7.417150 11.618991 11.665515 27 C 7.060993 10.189209 9.087393 13.514523 13.678746 28 C 5.994174 8.305665 8.076230 11.848160 11.770123 29 C 6.915152 9.414714 8.911319 12.982182 13.026287 30 H 5.715405 0.989713 5.027032 3.810265 4.098229 31 H 3.296436 3.827443 0.986975 4.572495 6.186287 32 H 7.976632 4.776641 7.460222 3.278745 0.972362 33 H 6.201232 3.838096 4.555355 0.985705 3.305979 34 H 5.467241 7.049609 7.596920 9.397745 8.449813 35 H 5.154161 7.906783 7.264574 9.394627 8.684777 36 H 6.506831 10.408996 8.609269 13.243839 13.482241 37 H 2.090517 6.105712 4.019078 7.460167 7.679610 38 H 2.038717 6.644446 4.288146 8.652506 9.059561 39 H 4.901888 6.558603 7.025968 9.954017 9.569254 40 H 2.669430 4.784235 4.681391 7.212802 6.940006 41 H 5.651441 8.467548 8.077626 11.114516 10.571859 42 H 4.032557 7.737899 6.410455 9.755151 9.526465 43 H 6.182711 7.836371 8.159503 11.545917 11.357580 44 H 7.755757 9.881704 9.630651 13.610246 13.653791 11 12 13 14 15 11 O 0.000000 12 O 2.633668 0.000000 13 O 3.196258 3.548043 0.000000 14 O 8.503580 7.564803 6.673570 0.000000 15 O 6.691965 4.852793 5.081164 3.731022 0.000000 16 O 9.028667 8.597179 8.273489 3.560680 6.231140 17 O 4.357108 4.282872 3.009013 9.099628 6.625136 18 O 7.488138 8.537641 6.088474 12.069052 10.512868 19 N 3.588395 4.785968 2.355507 8.955354 7.298422 20 N 5.645006 6.335531 4.188044 10.416402 8.472730 21 C 4.574043 3.264802 2.405973 5.695830 3.067206 22 C 2.385407 3.619954 1.414750 7.957930 6.315827 23 C 3.105349 2.414326 1.429318 6.195283 4.015669 24 C 1.415176 2.465963 2.394562 8.433235 6.298707 25 C 2.426758 1.427413 2.377860 7.555498 4.966125 26 C 4.400161 4.976938 2.972167 9.389166 7.324384 27 C 6.300990 7.403856 4.921593 11.073494 9.505354 28 C 4.406709 6.016013 3.330301 9.598431 8.371360 29 C 5.669607 7.182094 4.478941 10.605790 9.387135 30 H 7.804831 7.679423 6.688116 2.983400 5.607875 31 H 8.271819 7.167296 5.924851 1.919638 3.006543 32 H 9.022520 8.270378 9.037354 5.220027 6.563598 33 H 9.719508 8.570643 8.354290 2.066214 4.696776 34 H 0.977178 1.973048 3.612705 8.276613 6.277201 35 H 3.177320 0.969363 4.299808 8.353544 5.388592 36 H 6.345089 6.726568 4.860453 10.869499 8.712968 37 H 4.922221 3.029195 3.350081 5.762300 2.542885 38 H 4.984860 3.840772 2.585683 6.497288 3.880413 39 H 2.336596 4.182079 2.065381 8.066244 6.857270 40 H 3.079261 2.443251 2.077002 5.588600 3.756308 41 H 2.078757 3.065209 3.239731 9.468510 7.150951 42 H 3.317289 2.090467 2.892536 8.090545 5.193633 43 H 4.214571 6.131939 3.459656 9.390938 8.487789 44 H 6.418791 8.121539 5.338496 11.212981 10.262021 16 17 18 19 20 16 O 0.000000 17 O 11.080227 0.000000 18 O 14.009954 4.569662 0.000000 19 N 10.456404 2.307123 4.061088 0.000000 20 N 12.385921 2.284238 2.286910 2.334221 0.000000 21 C 7.933901 3.600266 7.539501 4.340127 5.435005 22 C 9.213215 2.797868 5.528634 1.470188 3.694357 23 C 7.813560 3.350652 7.203968 3.469742 5.106387 24 C 9.505515 2.945449 6.417881 2.563606 4.406400 25 C 8.943876 2.941319 7.158333 3.457716 4.951332 26 C 11.239924 1.223753 3.591188 1.399218 1.378799 27 C 12.903400 3.619666 1.218535 2.845692 1.414546 28 C 10.939461 3.549075 3.576386 1.383180 2.675357 29 C 12.114346 4.070479 2.395881 2.408495 2.385912 30 H 1.983464 9.593315 12.190784 8.785780 10.690458 31 H 5.424686 7.950867 10.854163 8.100920 9.218631 32 H 2.663908 11.597218 15.069997 11.210810 13.216794 33 H 2.996026 10.743666 13.995566 10.690361 12.240933 34 H 8.722812 4.762449 8.284824 4.367996 6.325140 35 H 9.426957 4.427125 8.772743 5.243453 6.548026 36 H 13.024236 2.471377 2.482099 3.240650 1.014208 37 H 7.964989 4.197860 8.413403 5.212161 6.235389 38 H 8.924246 2.896844 6.762331 4.013967 4.668447 39 H 8.955900 3.843873 5.919409 2.052784 4.385929 40 H 6.848284 4.413108 8.109256 4.232459 6.084797 41 H 10.596504 2.733746 6.020195 2.635756 4.051147 42 H 9.777804 2.327990 6.827326 3.579542 4.550942 43 H 10.417836 4.385054 4.508430 2.081841 3.757064 44 H 12.588723 5.151994 2.704705 3.389313 3.376881 21 22 23 24 25 21 C 0.000000 22 C 3.572758 0.000000 23 C 1.516467 2.346851 0.000000 24 C 3.724927 1.545765 2.413110 0.000000 25 C 2.537534 2.434855 1.538419 1.548242 0.000000 26 C 4.258795 2.475337 3.783753 3.100763 3.583426 27 C 6.506971 4.312968 6.057909 5.244025 6.026266 28 C 5.512777 2.468175 4.623344 3.684667 4.751878 29 C 6.471276 3.732358 5.768699 4.858245 5.862516 30 H 6.677381 7.642761 6.478082 8.167156 7.749495 31 H 4.635854 7.318316 5.505410 7.884197 6.901240 32 H 8.474940 9.815422 8.251177 9.684004 9.019233 33 H 7.216803 9.566111 7.669990 9.819615 8.859500 34 H 4.489218 3.099049 3.116122 1.922227 2.310014 35 H 3.854907 4.244357 3.207860 2.921949 1.963627 36 H 5.726653 4.493698 5.609409 5.030651 5.374318 37 H 1.093922 4.370996 2.152916 4.176764 2.736251 38 H 1.091500 3.616791 2.148559 3.885592 2.844294 39 H 4.370050 1.094165 3.034020 2.144605 3.237811 40 H 2.157589 2.909450 1.098921 2.890896 2.156686 41 H 4.462267 2.203750 3.336305 1.097061 2.215410 42 H 2.609971 2.963722 2.182580 2.180734 1.090667 43 H 5.820549 2.580283 4.765601 3.829721 5.002749 44 H 7.420022 4.592957 6.681955 5.756053 6.837316 26 27 28 29 30 26 C 0.000000 27 C 2.518521 0.000000 28 C 2.418473 2.429639 0.000000 29 C 2.846797 1.454825 1.349410 0.000000 30 H 9.620734 11.109869 9.162355 10.286700 0.000000 31 H 8.300061 9.944651 8.815244 9.686653 4.493550 32 H 11.936160 13.898654 11.883227 13.163086 4.189880 33 H 11.132685 12.963782 11.398738 12.478304 3.659828 34 H 5.021236 7.102680 5.301294 6.560383 7.676003 35 H 5.245997 7.691381 6.516194 7.602298 8.591127 36 H 2.028900 2.072248 3.689473 3.306153 11.369599 37 H 5.038406 7.397627 6.455798 7.427327 6.947424 38 H 3.626095 5.812936 5.203538 5.986693 7.588134 39 H 3.338483 4.711648 2.460826 3.810056 7.345810 40 H 4.761585 6.935295 5.242425 6.477376 5.595028 41 H 2.889092 4.919931 3.720771 4.706277 9.262744 42 H 3.269726 5.784037 4.955073 5.887917 8.586166 43 H 3.359382 3.431901 1.084457 2.131212 8.632818 44 H 3.928306 2.187201 2.125456 1.081570 10.716726 31 32 33 34 35 31 H 0.000000 32 H 6.895080 0.000000 33 H 3.691601 4.104605 0.000000 34 H 8.124064 8.472951 9.332295 0.000000 35 H 7.888888 8.937420 9.282818 2.503255 0.000000 36 H 9.549928 13.812562 12.679575 6.940668 6.830235 37 H 4.778101 8.214455 7.038601 4.625590 3.471147 38 H 5.213602 9.553782 8.105917 5.028739 4.272411 39 H 7.640031 9.619554 9.644608 3.181145 4.879228 40 H 5.227003 7.207074 6.931306 2.926119 3.379912 41 H 8.825305 10.707533 10.860305 2.572862 3.202899 42 H 7.215861 9.863072 9.427992 3.241887 2.187640 43 H 8.809339 11.394642 11.144724 5.146971 6.727063 44 H 10.360936 13.745490 13.105257 7.348717 8.573622 36 37 38 39 40 36 H 0.000000 37 H 6.432480 0.000000 38 H 4.836121 1.793986 0.000000 39 H 5.284182 5.170080 4.555187 0.000000 40 H 6.650769 2.541251 3.056852 3.260765 0.000000 41 H 4.592353 4.857111 4.413819 2.815712 3.936090 42 H 4.784720 2.711438 2.542588 3.938858 3.032041 43 H 4.770681 6.765391 5.699501 2.098408 5.171990 44 H 4.219700 8.404647 6.974436 4.470516 7.309327 41 42 43 44 41 H 0.000000 42 H 2.396101 0.000000 43 H 4.043312 5.418562 0.000000 44 H 5.624745 6.928019 2.487676 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.413157 -0.701052 0.654463 2 15 0 -1.412920 -1.338597 -1.322704 3 15 0 -5.813506 0.664626 0.667292 4 8 0 -1.949048 -0.534228 0.073184 5 8 0 -4.235384 0.625032 0.170431 6 8 0 0.150391 -1.378070 -1.065619 7 8 0 -3.205497 -0.506323 2.214178 8 8 0 -1.808537 -2.848471 -1.023237 9 8 0 -6.536184 -0.391245 -0.270578 10 8 0 -6.362807 2.041799 0.092456 11 8 0 2.552853 3.325017 0.468220 12 8 0 1.393839 2.830515 -1.844433 13 8 0 2.212841 0.149864 0.330872 14 8 0 -4.126639 -1.929622 0.178353 15 8 0 -1.902556 -0.662997 -2.536355 16 8 0 -5.852567 0.486311 2.143774 17 8 0 4.604067 0.017614 -1.490861 18 8 0 7.912144 -1.874379 1.030805 19 7 0 4.515054 0.338143 0.792153 20 7 0 6.233031 -0.905693 -0.182533 21 6 0 1.034981 -0.410863 -1.690746 22 6 0 3.231944 1.051912 0.717208 23 6 0 1.413457 0.692942 -0.722220 24 6 0 3.176214 2.267536 -0.235967 25 6 0 2.259692 1.791008 -1.389206 26 6 0 5.080286 -0.175501 -0.380234 27 6 0 6.890422 -1.210370 1.032354 28 6 0 5.078221 0.066987 2.026051 29 6 0 6.208051 -0.652449 2.189770 30 1 0 -4.060409 -0.217269 2.620511 31 1 0 -2.748260 -2.911169 -0.728094 32 1 0 -6.442515 2.707516 0.796696 33 1 0 -6.003171 -1.219227 -0.314809 34 1 0 1.915497 3.716623 -0.160508 35 1 0 1.799081 3.252130 -2.617534 36 1 0 6.656333 -1.278285 -1.025509 37 1 0 0.548130 0.014536 -2.573171 38 1 0 1.925641 -0.970788 -1.981575 39 1 0 3.044814 1.420994 1.730104 40 1 0 0.508932 1.154667 -0.302373 41 1 0 4.174656 2.560429 -0.583633 42 1 0 2.859221 1.383701 -2.204202 43 1 0 4.540032 0.487337 2.868492 44 1 0 6.624231 -0.836744 3.170904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2945944 0.0525352 0.0512805 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3706.8251175826 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17442913 A.U. after 10 cycles Convg = 0.4802D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000462791 RMS 0.000058342 Step number 58 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 3.51D-02 DXMaxT set to 5.75D-01 Eigenvalues --- 0.00151 0.00211 0.00344 0.00364 0.00471 Eigenvalues --- 0.00542 0.00639 0.00778 0.01221 0.01316 Eigenvalues --- 0.01534 0.01745 0.02404 0.02605 0.02611 Eigenvalues --- 0.02663 0.02788 0.02838 0.02965 0.03150 Eigenvalues --- 0.03410 0.03731 0.04252 0.04274 0.04706 Eigenvalues --- 0.05130 0.05265 0.05321 0.05386 0.05557 Eigenvalues --- 0.05725 0.05802 0.06037 0.06635 0.06789 Eigenvalues --- 0.07026 0.07795 0.08396 0.08862 0.11331 Eigenvalues --- 0.12111 0.13552 0.14134 0.14450 0.14705 Eigenvalues --- 0.14813 0.15468 0.15610 0.15719 0.15979 Eigenvalues --- 0.15992 0.16011 0.16062 0.16190 0.16294 Eigenvalues --- 0.16516 0.16972 0.17379 0.17520 0.17667 Eigenvalues --- 0.18518 0.18948 0.19247 0.20719 0.21139 Eigenvalues --- 0.21641 0.21810 0.22237 0.22468 0.22682 Eigenvalues --- 0.23189 0.23675 0.23845 0.24757 0.24937 Eigenvalues --- 0.25249 0.26140 0.27345 0.28221 0.28686 Eigenvalues --- 0.30574 0.32180 0.33717 0.33848 0.34145 Eigenvalues --- 0.34331 0.34431 0.34919 0.36211 0.37529 Eigenvalues --- 0.38653 0.40923 0.42680 0.46082 0.46887 Eigenvalues --- 0.48495 0.48793 0.49678 0.51130 0.51338 Eigenvalues --- 0.52070 0.52235 0.53904 0.55306 0.58755 Eigenvalues --- 0.60896 0.61416 0.62070 0.63701 0.67948 Eigenvalues --- 0.76578 0.77617 0.78208 0.80272 0.89855 Eigenvalues --- 0.92593 0.93825 0.94566 0.95470 0.97101 Eigenvalues --- 0.98287 0.98976 1.00017 1.00666 1.01334 Eigenvalues --- 1.032921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.40389 -1.37222 -0.48480 0.35047 0.03230 DIIS coeff's: 0.09554 0.03258 -0.00645 -0.02231 0.00210 DIIS coeff's: -0.08073 0.04963 Cosine: 0.703 > 0.500 Length: 1.817 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.01216293 RMS(Int)= 0.00002660 Iteration 2 RMS(Cart)= 0.00004234 RMS(Int)= 0.00000738 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000738 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99349 0.00027 0.00052 0.00023 0.00075 2.99424 R2 3.08717 0.00025 0.00004 0.00009 0.00013 3.08730 R3 2.99613 -0.00008 -0.00040 -0.00000 -0.00040 2.99572 R4 2.83151 -0.00011 -0.00013 -0.00005 -0.00018 2.83133 R5 3.20861 -0.00002 -0.00017 -0.00004 -0.00021 3.20840 R6 2.99484 0.00005 0.00044 0.00001 0.00045 2.99529 R7 3.00337 -0.00000 0.00025 0.00005 0.00030 3.00366 R8 2.78318 0.00005 -0.00008 0.00009 0.00001 2.78319 R9 3.12743 -0.00046 -0.00073 -0.00013 -0.00086 3.12657 R10 2.99790 -0.00000 -0.00023 -0.00003 -0.00026 2.99764 R11 3.00507 0.00006 -0.00036 0.00005 -0.00031 3.00476 R12 2.81139 -0.00000 0.00000 0.00003 0.00003 2.81143 R13 2.74419 -0.00007 -0.00030 -0.00002 -0.00032 2.74387 R14 1.87029 -0.00003 0.00024 -0.00003 0.00021 1.87050 R15 1.86511 0.00005 0.00002 0.00007 0.00008 1.86520 R16 1.86271 -0.00013 -0.00047 0.00002 -0.00045 1.86226 R17 1.83750 0.00006 -0.00012 0.00007 -0.00006 1.83744 R18 2.67430 -0.00018 0.00023 -0.00020 0.00003 2.67432 R19 1.84660 -0.00007 -0.00013 0.00001 -0.00012 1.84648 R20 2.69742 0.00004 0.00024 0.00006 0.00030 2.69772 R21 1.83183 -0.00004 -0.00014 -0.00005 -0.00018 1.83165 R22 2.67349 0.00002 0.00023 0.00017 0.00039 2.67388 R23 2.70102 0.00002 -0.00015 -0.00003 -0.00017 2.70085 R24 2.31256 -0.00005 -0.00002 -0.00005 -0.00007 2.31249 R25 2.30270 0.00000 0.00004 -0.00002 0.00002 2.30272 R26 2.77825 -0.00007 -0.00005 -0.00022 -0.00027 2.77798 R27 2.64414 0.00000 -0.00021 0.00016 -0.00004 2.64410 R28 2.61383 0.00000 0.00009 -0.00003 0.00006 2.61390 R29 2.60555 0.00003 0.00003 0.00003 0.00006 2.60561 R30 2.67310 0.00000 -0.00007 -0.00000 -0.00007 2.67303 R31 1.91658 0.00004 -0.00000 0.00002 0.00002 1.91660 R32 2.86571 0.00002 0.00012 -0.00022 -0.00009 2.86561 R33 2.06721 0.00001 0.00012 -0.00007 0.00005 2.06726 R34 2.06264 0.00001 -0.00003 0.00007 0.00004 2.06268 R35 2.92107 0.00008 -0.00005 0.00007 0.00000 2.92108 R36 2.06767 0.00002 0.00001 0.00003 0.00004 2.06771 R37 2.90719 -0.00006 -0.00018 0.00002 -0.00015 2.90704 R38 2.07666 0.00003 0.00006 0.00007 0.00013 2.07679 R39 2.92575 0.00013 -0.00014 0.00020 0.00007 2.92582 R40 2.07315 -0.00004 -0.00002 -0.00003 -0.00006 2.07309 R41 2.06106 0.00002 0.00019 -0.00009 0.00010 2.06116 R42 2.74922 0.00007 -0.00003 0.00009 0.00006 2.74928 R43 2.55001 -0.00000 0.00001 -0.00003 -0.00001 2.55000 R44 2.04933 0.00003 -0.00001 0.00003 0.00002 2.04934 R45 2.04387 0.00003 0.00002 0.00002 0.00004 2.04391 A1 1.84520 -0.00001 -0.00049 0.00009 -0.00041 1.84480 A2 1.79979 -0.00006 0.00024 -0.00012 0.00013 1.79991 A3 1.99309 -0.00005 -0.00017 -0.00006 -0.00023 1.99286 A4 1.83143 0.00009 -0.00001 0.00015 0.00014 1.83157 A5 1.90896 -0.00002 0.00009 -0.00010 -0.00001 1.90896 A6 2.06651 0.00006 0.00026 0.00006 0.00033 2.06684 A7 1.76187 0.00003 0.00034 0.00005 0.00039 1.76226 A8 1.78908 -0.00009 -0.00017 0.00003 -0.00013 1.78894 A9 1.93390 0.00002 0.00008 0.00021 0.00028 1.93418 A10 1.76330 -0.00004 -0.00030 -0.00004 -0.00035 1.76296 A11 2.06354 0.00006 0.00012 -0.00017 -0.00004 2.06350 A12 2.10401 0.00000 -0.00005 -0.00005 -0.00010 2.10391 A13 1.81417 -0.00006 0.00028 -0.00009 0.00019 1.81436 A14 1.81479 0.00003 0.00059 0.00018 0.00077 1.81556 A15 1.89666 0.00005 -0.00074 0.00025 -0.00049 1.89617 A16 1.77761 -0.00001 -0.00093 -0.00016 -0.00109 1.77652 A17 2.08862 -0.00001 0.00034 -0.00009 0.00026 2.08887 A18 2.04147 -0.00001 0.00052 -0.00007 0.00045 2.04191 A19 2.14554 -0.00020 -0.00084 -0.00023 -0.00107 2.14447 A20 1.99369 0.00009 0.00073 -0.00019 0.00054 1.99423 A21 2.11119 0.00008 -0.00048 0.00022 -0.00026 2.11093 A22 1.90352 0.00001 -0.00001 0.00000 -0.00001 1.90351 A23 1.93232 -0.00004 -0.00032 -0.00013 -0.00045 1.93188 A24 1.91694 -0.00005 0.00046 -0.00016 0.00030 1.91723 A25 1.93845 0.00002 0.00110 -0.00019 0.00091 1.93936 A26 1.84066 -0.00012 -0.00080 0.00010 -0.00070 1.83996 A27 1.89390 -0.00001 0.00000 0.00018 0.00019 1.89408 A28 1.94100 0.00001 -0.00036 -0.00014 -0.00046 1.94054 A29 2.08067 -0.00010 -0.00040 -0.00010 -0.00054 2.08013 A30 2.08978 0.00009 0.00018 0.00003 0.00017 2.08995 A31 2.10716 0.00001 0.00009 -0.00001 0.00006 2.10722 A32 2.24690 -0.00000 -0.00003 0.00003 -0.00000 2.24690 A33 2.00901 0.00000 0.00005 -0.00002 0.00003 2.00903 A34 2.02724 -0.00000 -0.00001 -0.00001 -0.00002 2.02722 A35 1.94110 0.00005 0.00091 0.00034 0.00125 1.94235 A36 1.91257 -0.00000 -0.00020 0.00016 -0.00004 1.91252 A37 1.84429 -0.00003 -0.00028 -0.00027 -0.00056 1.84373 A38 1.92113 -0.00003 -0.00024 -0.00021 -0.00045 1.92068 A39 1.91762 0.00001 0.00011 -0.00005 0.00005 1.91767 A40 1.92593 -0.00001 -0.00029 0.00003 -0.00025 1.92567 A41 1.91033 -0.00005 -0.00072 -0.00000 -0.00073 1.90960 A42 1.88290 0.00001 -0.00012 0.00016 0.00005 1.88296 A43 1.92269 0.00001 0.00004 0.00018 0.00021 1.92290 A44 2.03164 0.00003 0.00007 0.00003 0.00010 2.03174 A45 1.83987 0.00001 0.00035 0.00003 0.00038 1.84025 A46 1.87486 -0.00001 0.00042 -0.00040 0.00002 1.87487 A47 1.91090 0.00006 0.00036 -0.00009 0.00025 1.91115 A48 1.85771 0.00001 -0.00017 -0.00018 -0.00031 1.85740 A49 1.91611 -0.00002 0.00038 0.00008 0.00046 1.91657 A50 1.96051 -0.00009 -0.00002 -0.00029 -0.00032 1.96018 A51 1.92240 -0.00000 0.00001 0.00024 0.00026 1.92266 A52 1.89495 0.00004 -0.00056 0.00023 -0.00033 1.89461 A53 1.87202 0.00007 -0.00048 0.00015 -0.00034 1.87168 A54 1.91759 -0.00003 -0.00024 -0.00004 -0.00028 1.91730 A55 1.93808 -0.00002 0.00035 0.00023 0.00059 1.93866 A56 1.81173 -0.00005 0.00014 -0.00022 -0.00006 1.81166 A57 1.95257 0.00002 0.00038 -0.00001 0.00037 1.95293 A58 1.96587 0.00001 -0.00020 -0.00012 -0.00032 1.96555 A59 1.90117 -0.00001 0.00049 0.00027 0.00074 1.90191 A60 1.95249 -0.00002 -0.00051 -0.00005 -0.00058 1.95192 A61 1.94667 0.00002 -0.00038 0.00020 -0.00017 1.94650 A62 1.79504 0.00003 -0.00026 0.00013 -0.00008 1.79496 A63 1.93883 -0.00001 0.00028 -0.00008 0.00019 1.93903 A64 1.92425 -0.00000 0.00039 -0.00046 -0.00008 1.92417 A65 2.14754 -0.00005 -0.00015 0.00008 -0.00007 2.14748 A66 2.14010 0.00004 0.00014 -0.00004 0.00009 2.14020 A67 1.99544 0.00001 0.00001 -0.00004 -0.00003 1.99542 A68 2.10128 0.00002 0.00000 0.00004 0.00005 2.10133 A69 2.21839 0.00000 -0.00001 -0.00004 -0.00005 2.21834 A70 1.96351 -0.00002 0.00001 -0.00000 0.00000 1.96351 A71 2.15754 -0.00001 -0.00013 0.00004 -0.00009 2.15745 A72 1.99868 -0.00002 -0.00003 -0.00004 -0.00008 1.99860 A73 2.12695 0.00002 0.00017 0.00000 0.00017 2.12712 A74 2.09515 0.00001 0.00005 -0.00001 0.00004 2.09519 A75 2.06674 -0.00002 0.00000 -0.00008 -0.00007 2.06667 A76 2.12126 0.00001 -0.00005 0.00009 0.00004 2.12130 D1 -1.76078 0.00006 0.00316 -0.00012 0.00303 -1.75775 D2 2.60415 -0.00001 0.00325 -0.00028 0.00297 2.60713 D3 0.33863 -0.00001 0.00284 -0.00023 0.00261 0.34124 D4 3.13914 -0.00002 0.00176 -0.00044 0.00132 3.14046 D5 -1.24843 -0.00005 0.00184 -0.00048 0.00136 -1.24706 D6 0.98556 0.00007 0.00221 -0.00036 0.00185 0.98741 D7 2.73141 -0.00002 -0.00359 -0.00061 -0.00420 2.72721 D8 0.80291 -0.00002 -0.00314 -0.00072 -0.00385 0.79905 D9 -1.33188 -0.00010 -0.00342 -0.00075 -0.00417 -1.33605 D10 -2.70380 0.00009 -0.00126 -0.00060 -0.00185 -2.70566 D11 -0.88806 0.00003 -0.00152 -0.00062 -0.00214 -0.89020 D12 1.37887 -0.00001 -0.00165 -0.00054 -0.00219 1.37669 D13 -1.72945 -0.00006 -0.00503 -0.00060 -0.00563 -1.73508 D14 2.71741 0.00004 -0.00487 -0.00063 -0.00550 2.71191 D15 0.38172 0.00002 -0.00461 -0.00039 -0.00500 0.37672 D16 0.86404 -0.00001 -0.00149 0.00167 0.00018 0.86422 D17 2.67867 -0.00001 -0.00125 0.00172 0.00046 2.67913 D18 -1.29317 0.00004 -0.00142 0.00140 -0.00002 -1.29319 D19 -1.30237 -0.00002 -0.00095 0.00055 -0.00041 -1.30278 D20 3.12638 0.00000 -0.00023 0.00069 0.00046 3.12684 D21 0.94003 -0.00003 -0.00080 0.00053 -0.00026 0.93977 D22 0.80778 -0.00002 0.00087 -0.00075 0.00012 0.80790 D23 2.69001 -0.00001 0.00128 -0.00063 0.00065 2.69066 D24 -1.31111 -0.00003 0.00139 -0.00095 0.00044 -1.31067 D25 -1.82208 0.00003 0.00862 0.00356 0.01218 -1.80990 D26 2.57935 0.00009 0.00844 0.00366 0.01210 2.59145 D27 0.26864 0.00011 0.00841 0.00397 0.01238 0.28103 D28 1.75381 -0.00006 -0.00462 -0.00088 -0.00550 1.74831 D29 -0.37425 -0.00006 -0.00478 -0.00095 -0.00573 -0.37998 D30 -2.44924 -0.00004 -0.00418 -0.00092 -0.00509 -2.45433 D31 -2.36468 -0.00001 -0.00735 -0.00134 -0.00870 -2.37338 D32 -0.40630 -0.00005 -0.00755 -0.00154 -0.00909 -0.41539 D33 1.78019 -0.00007 -0.00773 -0.00156 -0.00929 1.77090 D34 -2.63238 0.00003 0.00990 0.00162 0.01154 -2.62084 D35 1.67833 0.00001 0.01021 0.00134 0.01153 1.68985 D36 -0.48610 0.00002 0.01035 0.00183 0.01218 -0.47392 D37 -2.30606 -0.00002 -0.00213 -0.00132 -0.00345 -2.30951 D38 -0.07979 -0.00001 -0.00261 -0.00117 -0.00379 -0.08358 D39 1.96181 -0.00001 -0.00216 -0.00146 -0.00362 1.95819 D40 2.48775 -0.00005 0.00265 0.00058 0.00323 2.49099 D41 0.36473 0.00001 0.00257 0.00109 0.00367 0.36840 D42 -1.68300 -0.00003 0.00313 0.00088 0.00400 -1.67900 D43 1.15233 0.00000 -0.00099 0.00085 -0.00013 1.15219 D44 -0.98767 0.00001 -0.00029 0.00060 0.00032 -0.98735 D45 -3.06329 0.00000 -0.00111 0.00107 -0.00004 -3.06333 D46 -1.87688 0.00002 0.00130 0.00163 0.00293 -1.87395 D47 2.26631 0.00003 0.00200 0.00139 0.00338 2.26970 D48 0.19069 0.00002 0.00118 0.00185 0.00302 0.19371 D49 0.09011 0.00002 0.00198 0.00061 0.00259 0.09270 D50 -3.06576 0.00000 0.00158 0.00076 0.00235 -3.06341 D51 3.11817 0.00001 -0.00032 -0.00018 -0.00050 3.11767 D52 -0.03771 -0.00001 -0.00071 -0.00002 -0.00073 -0.03844 D53 3.06824 -0.00002 -0.00181 -0.00074 -0.00255 3.06569 D54 -0.07997 -0.00002 -0.00200 -0.00073 -0.00272 -0.08269 D55 0.04078 0.00001 0.00054 0.00006 0.00060 0.04138 D56 -3.10744 0.00001 0.00036 0.00007 0.00043 -3.10701 D57 -3.13817 -0.00002 0.00008 -0.00026 -0.00018 -3.13835 D58 0.01763 0.00000 0.00048 -0.00042 0.00006 0.01769 D59 -0.00716 -0.00001 0.00097 -0.00025 0.00072 -0.00643 D60 -3.13454 0.00001 0.00137 -0.00041 0.00096 -3.13358 D61 -3.14071 -0.00002 0.00061 -0.00088 -0.00027 -3.14098 D62 0.00219 0.00001 -0.00003 0.00075 0.00071 0.00290 D63 0.01155 -0.00003 -0.00028 -0.00089 -0.00118 0.01037 D64 -3.12873 0.00000 -0.00093 0.00073 -0.00020 -3.12893 D65 1.16084 -0.00001 -0.00108 -0.00041 -0.00150 1.15933 D66 -3.06243 -0.00001 -0.00107 -0.00087 -0.00193 -3.06436 D67 -0.94779 -0.00002 -0.00179 -0.00061 -0.00239 -0.95018 D68 -2.99927 0.00001 -0.00089 -0.00013 -0.00103 -3.00030 D69 -0.93935 0.00001 -0.00088 -0.00059 -0.00145 -0.94081 D70 1.17529 -0.00001 -0.00160 -0.00032 -0.00192 1.17337 D71 -0.87492 -0.00001 -0.00134 -0.00025 -0.00160 -0.87653 D72 1.18499 -0.00001 -0.00132 -0.00071 -0.00203 1.18297 D73 -2.98355 -0.00003 -0.00205 -0.00045 -0.00249 -2.98604 D74 1.79710 0.00000 0.00117 0.00068 0.00186 1.79896 D75 -0.23244 0.00003 0.00158 0.00077 0.00235 -0.23009 D76 -2.35679 0.00004 0.00153 0.00106 0.00258 -2.35421 D77 -2.33183 -0.00003 0.00017 0.00084 0.00100 -2.33083 D78 1.92181 -0.00001 0.00057 0.00093 0.00150 1.92331 D79 -0.20254 0.00000 0.00052 0.00121 0.00173 -0.20081 D80 -0.27529 -0.00001 0.00096 0.00061 0.00157 -0.27372 D81 -2.30484 0.00001 0.00137 0.00070 0.00206 -2.30277 D82 1.85400 0.00002 0.00132 0.00098 0.00229 1.85629 D83 -2.56207 0.00001 -0.00092 -0.00073 -0.00166 -2.56373 D84 -0.48820 -0.00000 -0.00142 -0.00061 -0.00203 -0.49023 D85 1.57014 0.00001 -0.00097 -0.00111 -0.00208 1.56806 D86 1.62998 -0.00002 -0.00124 -0.00034 -0.00158 1.62840 D87 -2.57933 -0.00004 -0.00174 -0.00021 -0.00196 -2.58129 D88 -0.52099 -0.00003 -0.00129 -0.00072 -0.00200 -0.52299 D89 -0.50034 0.00001 -0.00085 -0.00061 -0.00146 -0.50180 D90 1.57353 -0.00000 -0.00135 -0.00049 -0.00184 1.57170 D91 -2.65131 0.00001 -0.00090 -0.00099 -0.00188 -2.65319 D92 0.46713 -0.00006 0.00069 0.00022 0.00091 0.46804 D93 -1.57052 -0.00006 0.00049 -0.00014 0.00035 -1.57016 D94 2.64407 -0.00006 0.00012 0.00009 0.00021 2.64429 D95 2.46439 -0.00002 0.00010 0.00026 0.00036 2.46475 D96 0.42674 -0.00001 -0.00009 -0.00011 -0.00019 0.42655 D97 -1.64185 -0.00001 -0.00047 0.00013 -0.00034 -1.64219 D98 -1.70334 -0.00002 0.00055 0.00004 0.00059 -1.70275 D99 2.54219 -0.00002 0.00035 -0.00032 0.00004 2.54223 D100 0.47360 -0.00002 -0.00002 -0.00009 -0.00011 0.47349 D101 3.14049 0.00002 -0.00089 0.00111 0.00022 3.14071 D102 -0.00966 0.00002 -0.00059 0.00102 0.00043 -0.00923 D103 -0.00252 -0.00002 -0.00019 -0.00064 -0.00084 -0.00336 D104 3.13052 -0.00002 0.00011 -0.00074 -0.00063 3.12989 D105 -0.01867 0.00001 -0.00005 0.00031 0.00026 -0.01841 D106 3.13175 0.00001 -0.00036 0.00041 0.00005 3.13180 D107 3.13001 0.00001 0.00015 0.00030 0.00044 3.13046 D108 -0.00275 0.00001 -0.00016 0.00040 0.00023 -0.00252 Item Value Threshold Converged? Maximum Force 0.000463 0.002500 YES RMS Force 0.000058 0.001667 YES Maximum Displacement 0.040897 0.010000 NO RMS Displacement 0.012159 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.883260 0.000000 3 P 2.761849 5.226454 0.000000 4 O 1.584482 1.697815 4.089489 0.000000 5 O 1.633730 3.745870 1.654510 2.565256 0.000000 6 O 4.015329 1.585038 6.537171 2.533600 4.976423 7 O 1.585268 4.052133 3.249963 2.482866 2.552973 8 O 3.162322 1.589470 5.588675 2.564581 4.400565 9 O 3.272480 5.314524 1.586282 4.603392 2.553342 10 O 4.067345 6.155787 1.590050 5.110692 2.557474 11 O 7.203360 6.374142 8.777067 5.944377 7.307343 12 O 6.480579 5.052546 7.943597 5.128322 6.383329 13 O 5.696989 4.251142 8.042994 4.221482 6.460302 14 O 1.498276 3.156064 3.134286 2.588514 2.556953 15 O 3.528946 1.472799 5.222370 2.613291 3.793710 16 O 3.094500 5.919144 1.487742 4.534164 2.554306 17 O 8.333971 6.175685 10.660214 6.762881 9.016877 18 O 11.379016 9.630076 13.947468 9.985563 12.417322 19 N 7.991772 6.512278 10.323981 6.555954 8.767067 20 N 9.678424 7.743303 12.169796 8.188303 10.577961 21 C 5.040211 2.643423 7.323624 3.472158 5.685963 22 C 6.869454 5.604935 9.044496 5.451741 7.490071 23 C 5.212717 3.530137 7.358364 3.669472 5.718307 24 C 7.284877 5.934396 9.173500 5.850813 7.599947 25 C 6.531450 4.824484 8.410128 5.031915 6.784479 26 C 8.569912 6.665300 10.970934 7.050130 9.361346 27 C 10.311489 8.629643 12.831914 8.905848 11.295291 28 C 8.623331 7.433286 10.974127 7.305664 9.495503 29 C 9.728175 8.414415 12.168974 8.413533 10.694483 30 H 2.125518 4.880052 2.767132 3.323390 2.595199 31 H 2.689749 2.146885 4.911742 2.632232 3.938279 32 H 4.559121 6.785064 2.141890 5.581576 3.093648 33 H 2.814792 4.701866 2.132840 4.132047 2.600454 34 H 6.984965 6.165704 8.358727 5.762722 6.900171 35 H 7.324852 5.744163 8.694527 5.977520 7.157275 36 H 10.221180 8.077864 12.728567 8.703376 11.117151 37 H 5.166599 2.691522 7.174256 3.687933 5.554506 38 H 5.961969 3.423772 8.342488 4.409230 6.719246 39 H 6.874837 6.060687 8.938138 5.604060 7.472030 40 H 4.449542 3.306857 6.414265 3.011285 4.796104 41 H 8.354528 6.851610 10.241687 6.894405 8.661647 42 H 7.208815 5.142529 9.169732 5.662220 7.526133 43 H 8.325988 7.498953 10.563980 7.123961 9.160211 44 H 10.330240 9.214749 12.751087 9.103014 11.337877 6 7 8 9 10 6 O 0.000000 7 O 4.775569 0.000000 8 O 2.449704 4.234346 0.000000 9 O 6.805836 4.156495 5.381342 0.000000 10 O 7.445413 4.578859 6.773401 2.464755 0.000000 11 O 5.499948 7.146474 7.705602 9.841668 9.005452 12 O 4.458298 7.004928 6.571330 8.708313 8.041029 13 O 2.922549 5.775505 5.197943 8.781376 8.775212 14 O 4.488203 2.649305 2.767221 2.895777 4.559411 15 O 2.624861 4.927448 2.659888 5.162185 5.835234 16 O 7.057638 2.826515 6.124438 2.658389 2.624696 17 O 4.691297 8.663756 7.044630 11.218247 11.264988 18 O 8.053453 11.246582 9.982216 14.571996 14.815908 19 N 5.046197 7.891307 7.313388 11.119140 11.019338 20 N 6.165230 9.738120 8.317304 12.775543 12.930060 21 C 1.451991 5.771746 3.802933 7.704148 7.995357 22 C 4.311221 6.791335 6.608982 9.916183 9.652706 23 C 2.450834 5.612396 4.798083 8.034621 7.930595 24 C 4.810547 7.386849 7.187304 10.066853 9.541182 25 C 3.820905 6.950954 6.181074 9.132812 8.753668 26 C 5.122875 8.686165 7.420535 11.616824 11.658884 27 C 7.059953 10.174652 9.087638 13.504663 13.662872 28 C 5.993221 8.292935 8.077092 11.834547 11.748712 29 C 6.913089 9.397529 8.910794 12.967452 13.004076 30 H 5.717614 0.989825 5.029219 3.809345 4.096770 31 H 3.296410 3.827821 0.987019 4.573065 6.184972 32 H 7.968167 4.773851 7.454925 3.280669 0.972332 33 H 6.202869 3.838016 4.556838 0.985464 3.304875 34 H 5.473521 7.076140 7.604124 9.402425 8.451658 35 H 5.149126 7.927078 7.256947 9.397152 8.693275 36 H 6.508401 10.402646 8.611728 13.242996 13.477681 37 H 2.090357 6.116013 4.015755 7.463676 7.684630 38 H 2.038171 6.647983 4.286659 8.653707 9.059939 39 H 4.901550 6.556180 7.027546 9.941184 9.548275 40 H 2.671908 4.798677 4.684157 7.211098 6.934787 41 H 5.651792 8.476538 8.078195 11.112579 10.567507 42 H 4.032564 7.749744 6.409386 9.759285 9.531644 43 H 6.181139 7.821983 8.159981 11.528466 11.330866 44 H 7.752513 9.859873 9.628829 13.591448 13.626643 11 12 13 14 15 11 O 0.000000 12 O 2.632961 0.000000 13 O 3.197220 3.548757 0.000000 14 O 8.505718 7.572508 6.672678 0.000000 15 O 6.678168 4.843856 5.074437 3.729320 0.000000 16 O 9.030257 8.611939 8.268557 3.562366 6.226961 17 O 4.354894 4.283010 3.008572 9.103313 6.632248 18 O 7.488962 8.538787 6.085379 12.059298 10.514532 19 N 3.587728 4.786390 2.354947 8.952548 7.295452 20 N 5.644758 6.336378 4.185728 10.412376 8.476388 21 C 4.573349 3.264253 2.406073 5.696670 3.066009 22 C 2.385122 3.619892 1.414955 7.956270 6.307928 23 C 3.104792 2.415020 1.429227 6.197187 4.008135 24 C 1.415191 2.465643 2.394773 8.435005 6.290169 25 C 2.426558 1.427572 2.377446 7.559122 4.959621 26 C 4.399102 4.977446 2.970814 9.388246 7.327183 27 C 6.301527 7.404805 4.918843 11.065262 9.505769 28 C 4.407461 6.016664 3.328536 9.590244 8.364963 29 C 5.670750 7.182985 4.476270 10.595203 9.382474 30 H 7.814705 7.699290 6.688002 2.985158 5.605407 31 H 8.273088 7.169131 5.926279 1.918550 3.006287 32 H 9.003249 8.269997 9.018442 5.219929 6.551021 33 H 9.717187 8.576853 8.352170 2.068733 4.695767 34 H 0.977117 1.973292 3.618246 8.288556 6.268274 35 H 3.184399 0.969266 4.299809 8.356265 5.373979 36 H 6.344465 6.727404 4.858336 10.867283 8.720478 37 H 4.920432 3.027800 3.349995 5.764637 2.542502 38 H 4.984755 3.838725 2.586581 6.497160 3.883213 39 H 2.335942 4.181012 2.065724 8.061831 6.844535 40 H 3.077062 2.444226 2.077300 5.592824 3.744324 41 H 2.079156 3.064391 3.239328 9.470174 7.144343 42 H 3.317196 2.090530 2.891285 8.094209 5.192468 43 H 4.215610 6.132306 3.458391 9.381207 8.477406 44 H 6.420591 8.122572 5.335664 11.199315 10.255273 16 17 18 19 20 16 O 0.000000 17 O 11.081247 0.000000 18 O 13.990264 4.569731 0.000000 19 N 10.445976 2.307030 4.061071 0.000000 20 N 12.375209 2.284295 2.286918 2.334210 0.000000 21 C 7.936172 3.606549 7.541237 4.343090 5.438299 22 C 9.206018 2.797131 5.528309 1.470044 3.693904 23 C 7.815439 3.353045 7.203327 3.470303 5.106757 24 C 9.506597 2.943282 6.418893 2.563564 4.406470 25 C 8.950468 2.941701 7.159329 3.458437 4.952199 26 C 11.233604 1.223717 3.591223 1.399197 1.378832 27 C 12.885631 3.619663 1.218548 2.845657 1.414508 28 C 10.920400 3.549052 3.576420 1.383214 2.675416 29 C 12.092145 4.070438 2.395893 2.408460 2.385909 30 H 1.981244 9.596031 12.172119 8.779328 10.681066 31 H 5.425019 7.955645 10.851055 8.102604 9.218906 32 H 2.666652 11.588189 15.042717 11.186935 13.197164 33 H 2.996081 10.749336 13.987884 10.686663 12.238964 34 H 8.737904 4.760093 8.285062 4.368311 6.324491 35 H 9.441612 4.426372 8.776548 5.246749 6.550393 36 H 13.016542 2.471510 2.482100 3.240658 1.014220 37 H 7.971556 4.205667 8.417170 5.215498 6.240529 38 H 8.925115 2.904380 6.766418 4.019287 4.673771 39 H 8.943148 3.843269 5.919997 2.052965 4.386132 40 H 6.852177 4.414780 8.107331 4.231401 6.084151 41 H 10.598099 2.729579 6.022515 2.635999 4.051522 42 H 9.785334 2.328815 6.829063 3.580805 4.552474 43 H 10.395315 4.384943 4.508537 2.081827 3.757124 44 H 12.561299 5.151969 2.704634 3.389332 3.376860 21 22 23 24 25 21 C 0.000000 22 C 3.573775 0.000000 23 C 1.516417 2.346575 0.000000 24 C 3.725220 1.545767 2.412993 0.000000 25 C 2.537150 2.434823 1.538339 1.548276 0.000000 26 C 4.262992 2.474802 3.784841 3.100034 3.584126 27 C 6.508938 4.312651 6.057432 5.244854 6.027171 28 C 5.513823 2.468203 4.622517 3.685915 4.752647 29 C 6.472055 3.732224 5.767569 4.859683 5.863382 30 H 6.682462 7.641215 6.485024 8.174203 7.760712 31 H 4.635028 7.319536 5.506437 7.885378 6.901825 32 H 8.467396 9.792285 8.238997 9.668341 9.011796 33 H 7.218893 9.562201 7.670759 9.819204 8.862429 34 H 4.492452 3.101161 3.120621 1.921711 2.311181 35 H 3.848263 4.247328 3.206013 2.926851 1.963821 36 H 5.730815 4.493205 5.610271 5.030287 5.375150 37 H 1.093947 4.371700 2.152566 4.176815 2.736026 38 H 1.091521 3.619476 2.148569 3.886188 2.842954 39 H 4.369584 1.094185 3.032401 2.144637 3.237074 40 H 2.157784 2.907652 1.098990 2.889588 2.156418 41 H 4.462575 2.203992 3.336043 1.097032 2.215191 42 H 2.610222 2.963846 2.182687 2.180749 1.090720 43 H 5.820605 2.580468 4.764234 3.831181 5.003265 44 H 7.419971 4.592967 6.680356 5.757977 6.838245 26 27 28 29 30 26 C 0.000000 27 C 2.518515 0.000000 28 C 2.418523 2.429687 0.000000 29 C 2.846792 1.454859 1.349402 0.000000 30 H 9.616657 11.093797 9.147408 10.267524 0.000000 31 H 8.302330 9.942685 8.813760 9.683498 4.495236 32 H 11.919126 13.871804 11.850946 13.129828 4.186712 33 H 11.132943 12.956868 11.389028 12.467261 3.659776 34 H 5.020255 7.102921 5.302906 6.561785 7.699559 35 H 5.247687 7.695090 6.520931 7.607154 8.610022 36 H 2.028955 2.072212 3.689548 3.306161 11.362287 37 H 5.043869 7.401265 6.457346 7.429174 6.956348 38 H 3.632258 5.817382 5.207467 5.990376 7.590870 39 H 3.338365 4.712191 2.461612 3.810850 7.340348 40 H 4.761605 6.933467 5.239690 6.474481 5.606157 41 H 2.887881 4.921932 3.723524 4.709494 9.269466 42 H 3.271022 5.785658 4.956484 5.889499 8.596496 43 H 3.359380 3.432012 1.084466 2.131309 8.615721 44 H 3.928318 2.187199 2.125488 1.081589 10.692620 31 32 33 34 35 31 H 0.000000 32 H 6.891281 0.000000 33 H 3.693140 4.105623 0.000000 34 H 8.132380 8.466143 9.339677 0.000000 35 H 7.883471 8.939440 9.285031 2.508751 0.000000 36 H 9.551213 13.797402 12.680596 6.939281 6.831532 37 H 4.776222 8.212114 7.042521 4.626955 3.462157 38 H 5.212510 9.546198 8.108151 5.030816 4.263961 39 H 7.640063 9.588326 9.636051 3.183314 4.882733 40 H 5.230025 7.193623 6.932265 2.931275 3.378985 41 H 8.826041 10.693503 10.860588 2.569326 3.208257 42 H 7.215922 9.859581 9.432857 3.241416 2.185394 43 H 8.807204 11.356990 11.131844 5.149457 6.732305 44 H 10.356014 13.707127 13.090535 7.350832 8.579242 36 37 38 39 40 36 H 0.000000 37 H 6.438951 0.000000 38 H 4.841870 1.793866 0.000000 39 H 5.284282 5.168744 4.557126 0.000000 40 H 6.650906 2.540361 3.057188 3.256821 0.000000 41 H 4.591748 4.857611 4.414183 2.816783 3.934829 42 H 4.786154 2.713140 2.540867 3.938614 3.032307 43 H 4.770757 6.765420 5.702643 2.099376 5.168363 44 H 4.219674 8.405593 6.977495 4.471557 7.305772 41 42 43 44 41 H 0.000000 42 H 2.395735 0.000000 43 H 4.046480 5.419684 0.000000 44 H 5.628833 6.929674 2.487871 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.411214 -0.715527 0.644992 2 15 0 -1.414391 -1.313879 -1.346956 3 15 0 -5.807710 0.656685 0.685638 4 8 0 -1.946310 -0.539640 0.067325 5 8 0 -4.230354 0.621927 0.187497 6 8 0 0.149611 -1.362491 -1.094211 7 8 0 -3.203730 -0.553010 2.208199 8 8 0 -1.812288 -2.829392 -1.079910 9 8 0 -6.534307 -0.378023 -0.272343 10 8 0 -6.354285 2.045696 0.137769 11 8 0 2.553095 3.321055 0.498614 12 8 0 1.402073 2.853765 -1.822867 13 8 0 2.211000 0.146945 0.324792 14 8 0 -4.126777 -1.932545 0.143330 15 8 0 -1.905010 -0.611081 -2.544663 16 8 0 -5.846010 0.449519 2.158388 17 8 0 4.610290 0.036192 -1.487015 18 8 0 7.899927 -1.895750 1.028602 19 7 0 4.510457 0.329364 0.799132 20 7 0 6.229933 -0.907589 -0.181626 21 6 0 1.035397 -0.387697 -1.705307 22 6 0 3.228363 1.044836 0.725868 23 6 0 1.414390 0.703716 -0.723114 24 6 0 3.177735 2.270456 -0.214710 25 6 0 2.264233 1.807424 -1.375863 26 6 0 5.080219 -0.171799 -0.376435 27 6 0 6.880193 -1.228679 1.032826 28 6 0 5.066028 0.041176 2.032651 29 6 0 6.192881 -0.683553 2.193452 30 1 0 -4.057331 -0.266885 2.619602 31 1 0 -2.751677 -2.896419 -0.784508 32 1 0 -6.421878 2.701868 0.852122 33 1 0 -6.004437 -1.206674 -0.333284 34 1 0 1.924513 3.724904 -0.131106 35 1 0 1.805592 3.275872 -2.596478 36 1 0 6.657014 -1.270553 -1.026907 37 1 0 0.549887 0.049489 -2.582728 38 1 0 1.925680 -0.944829 -2.002658 39 1 0 3.036365 1.403285 1.741689 40 1 0 0.510163 1.162961 -0.299739 41 1 0 4.177579 2.565482 -0.556397 42 1 0 2.865909 1.407968 -2.193232 43 1 0 4.524419 0.452724 2.877254 44 1 0 6.603187 -0.881408 3.174440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2934542 0.0525829 0.0513599 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3707.0556574369 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17443033 A.U. after 10 cycles Convg = 0.9729D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000255605 RMS 0.000041897 Step number 59 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.04D-01 RLast= 4.04D-02 DXMaxT set to 5.75D-01 Eigenvalues --- 0.00136 0.00216 0.00323 0.00358 0.00456 Eigenvalues --- 0.00478 0.00629 0.00775 0.01200 0.01261 Eigenvalues --- 0.01433 0.01730 0.02401 0.02604 0.02610 Eigenvalues --- 0.02667 0.02790 0.02838 0.02909 0.03185 Eigenvalues --- 0.03403 0.03771 0.04252 0.04280 0.04693 Eigenvalues --- 0.05098 0.05258 0.05318 0.05403 0.05557 Eigenvalues --- 0.05720 0.05809 0.06039 0.06635 0.06758 Eigenvalues --- 0.07020 0.07801 0.08382 0.08871 0.11306 Eigenvalues --- 0.12143 0.13505 0.14149 0.14405 0.14702 Eigenvalues --- 0.14811 0.15500 0.15611 0.15734 0.15968 Eigenvalues --- 0.16002 0.16015 0.16069 0.16183 0.16310 Eigenvalues --- 0.16438 0.16971 0.17336 0.17532 0.17644 Eigenvalues --- 0.18549 0.18757 0.19174 0.20715 0.21227 Eigenvalues --- 0.21609 0.21794 0.22169 0.22444 0.22727 Eigenvalues --- 0.23237 0.23648 0.23780 0.24771 0.24934 Eigenvalues --- 0.25245 0.26183 0.27146 0.28258 0.28662 Eigenvalues --- 0.31124 0.32282 0.33720 0.33855 0.34158 Eigenvalues --- 0.34329 0.34449 0.34919 0.36184 0.37458 Eigenvalues --- 0.38559 0.40946 0.42487 0.45576 0.46622 Eigenvalues --- 0.48284 0.48498 0.49047 0.51117 0.51328 Eigenvalues --- 0.51680 0.52718 0.53793 0.55336 0.58781 Eigenvalues --- 0.60258 0.61121 0.61548 0.63015 0.67103 Eigenvalues --- 0.75640 0.77622 0.77993 0.79927 0.89941 Eigenvalues --- 0.91993 0.94154 0.94437 0.95496 0.97216 Eigenvalues --- 0.98559 0.99058 1.00062 1.00758 1.01530 Eigenvalues --- 1.033101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.55570 -0.52654 -0.45064 0.60194 -0.20314 DIIS coeff's: 0.02991 -0.03112 0.01571 -0.00321 0.01404 DIIS coeff's: 0.00260 -0.05919 0.05394 Cosine: 0.828 > 0.500 Length: 1.200 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00473973 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00000930 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99424 0.00013 0.00037 0.00009 0.00046 2.99470 R2 3.08730 0.00026 0.00021 0.00010 0.00031 3.08761 R3 2.99572 0.00002 -0.00008 -0.00003 -0.00011 2.99561 R4 2.83133 -0.00008 -0.00013 -0.00002 -0.00014 2.83119 R5 3.20840 -0.00004 0.00006 -0.00011 -0.00004 3.20836 R6 2.99529 -0.00006 0.00014 -0.00010 0.00004 2.99533 R7 3.00366 -0.00006 0.00012 -0.00005 0.00007 3.00373 R8 2.78319 0.00007 0.00006 0.00002 0.00008 2.78327 R9 3.12657 -0.00025 -0.00044 -0.00015 -0.00059 3.12598 R10 2.99764 0.00009 0.00003 -0.00001 0.00001 2.99765 R11 3.00476 0.00014 -0.00000 0.00007 0.00007 3.00483 R12 2.81143 0.00001 0.00002 -0.00001 0.00002 2.81144 R13 2.74387 -0.00003 -0.00008 -0.00009 -0.00017 2.74370 R14 1.87050 -0.00005 0.00004 -0.00006 -0.00002 1.87048 R15 1.86520 0.00002 0.00009 -0.00003 0.00006 1.86526 R16 1.86226 0.00002 -0.00017 0.00008 -0.00009 1.86217 R17 1.83744 0.00007 0.00005 0.00003 0.00007 1.83752 R18 2.67432 -0.00017 -0.00022 -0.00025 -0.00047 2.67385 R19 1.84648 -0.00002 -0.00007 0.00003 -0.00004 1.84644 R20 2.69772 -0.00002 0.00015 -0.00006 0.00009 2.69781 R21 1.83165 -0.00001 -0.00007 -0.00001 -0.00009 1.83156 R22 2.67388 -0.00002 0.00010 -0.00003 0.00006 2.67394 R23 2.70085 0.00001 -0.00009 -0.00000 -0.00010 2.70075 R24 2.31249 -0.00004 -0.00004 -0.00001 -0.00006 2.31243 R25 2.30272 -0.00002 -0.00001 -0.00001 -0.00002 2.30270 R26 2.77798 -0.00006 -0.00020 -0.00011 -0.00031 2.77767 R27 2.64410 0.00006 0.00005 0.00010 0.00015 2.64424 R28 2.61390 -0.00001 -0.00003 -0.00000 -0.00003 2.61386 R29 2.60561 0.00001 0.00002 0.00000 0.00002 2.60564 R30 2.67303 0.00001 0.00000 -0.00001 -0.00001 2.67303 R31 1.91660 0.00003 0.00004 0.00000 0.00004 1.91664 R32 2.86561 0.00001 -0.00009 0.00006 -0.00003 2.86558 R33 2.06726 -0.00000 -0.00002 0.00003 0.00001 2.06727 R34 2.06268 0.00001 0.00003 0.00002 0.00005 2.06273 R35 2.92108 0.00008 0.00020 0.00008 0.00027 2.92135 R36 2.06771 0.00002 0.00005 0.00003 0.00008 2.06778 R37 2.90704 -0.00004 -0.00009 -0.00003 -0.00012 2.90692 R38 2.07679 0.00001 0.00007 -0.00003 0.00004 2.07683 R39 2.92582 0.00011 0.00037 0.00014 0.00051 2.92633 R40 2.07309 -0.00002 -0.00006 -0.00001 -0.00007 2.07302 R41 2.06116 -0.00001 0.00009 -0.00009 -0.00000 2.06116 R42 2.74928 0.00006 0.00010 0.00004 0.00014 2.74943 R43 2.55000 -0.00001 -0.00001 -0.00002 -0.00003 2.54997 R44 2.04934 0.00002 0.00004 0.00001 0.00005 2.04939 R45 2.04391 0.00002 0.00004 -0.00000 0.00003 2.04394 A1 1.84480 0.00000 -0.00015 -0.00001 -0.00016 1.84464 A2 1.79991 -0.00006 0.00002 -0.00008 -0.00006 1.79986 A3 1.99286 -0.00003 -0.00013 -0.00004 -0.00017 1.99269 A4 1.83157 0.00009 0.00020 0.00007 0.00027 1.83185 A5 1.90896 -0.00004 -0.00016 0.00004 -0.00012 1.90883 A6 2.06684 0.00004 0.00021 0.00002 0.00023 2.06707 A7 1.76226 0.00001 0.00017 -0.00016 0.00001 1.76227 A8 1.78894 -0.00006 -0.00011 -0.00010 -0.00022 1.78873 A9 1.93418 0.00002 0.00025 -0.00001 0.00025 1.93443 A10 1.76296 0.00001 0.00002 0.00007 0.00009 1.76305 A11 2.06350 0.00002 -0.00007 0.00007 -0.00000 2.06350 A12 2.10391 -0.00001 -0.00022 0.00007 -0.00015 2.10377 A13 1.81436 -0.00005 -0.00007 0.00006 -0.00001 1.81435 A14 1.81556 0.00000 0.00029 0.00007 0.00036 1.81592 A15 1.89617 0.00007 0.00002 -0.00010 -0.00008 1.89609 A16 1.77652 0.00003 -0.00028 -0.00001 -0.00029 1.77623 A17 2.08887 -0.00003 -0.00002 0.00002 -0.00000 2.08887 A18 2.04191 -0.00002 0.00009 -0.00001 0.00008 2.04199 A19 2.14447 -0.00013 -0.00052 -0.00031 -0.00083 2.14365 A20 1.99423 0.00011 0.00026 0.00016 0.00042 1.99465 A21 2.11093 0.00009 -0.00009 0.00027 0.00018 2.11111 A22 1.90351 0.00004 0.00025 -0.00004 0.00020 1.90372 A23 1.93188 0.00001 -0.00018 0.00007 -0.00011 1.93177 A24 1.91723 -0.00001 0.00013 -0.00004 0.00009 1.91732 A25 1.93936 -0.00002 0.00016 -0.00008 0.00009 1.93944 A26 1.83996 -0.00002 -0.00042 0.00029 -0.00013 1.83983 A27 1.89408 -0.00001 0.00015 -0.00014 0.00002 1.89410 A28 1.94054 0.00003 -0.00005 0.00018 0.00014 1.94069 A29 2.08013 -0.00003 -0.00033 -0.00000 -0.00034 2.07979 A30 2.08995 0.00004 0.00025 -0.00001 0.00023 2.09019 A31 2.10722 -0.00001 0.00004 -0.00003 0.00001 2.10723 A32 2.24690 -0.00000 -0.00002 0.00001 -0.00001 2.24688 A33 2.00903 0.00000 0.00005 -0.00002 0.00002 2.00906 A34 2.02722 0.00000 -0.00002 0.00002 -0.00001 2.02721 A35 1.94235 0.00001 0.00047 -0.00007 0.00040 1.94274 A36 1.91252 0.00000 0.00009 -0.00013 -0.00004 1.91249 A37 1.84373 -0.00000 0.00000 0.00001 0.00001 1.84375 A38 1.92068 -0.00000 -0.00030 0.00017 -0.00013 1.92055 A39 1.91767 -0.00001 -0.00005 -0.00010 -0.00015 1.91752 A40 1.92567 0.00000 -0.00021 0.00012 -0.00009 1.92559 A41 1.90960 -0.00002 -0.00035 -0.00003 -0.00037 1.90923 A42 1.88296 -0.00001 0.00020 -0.00012 0.00008 1.88304 A43 1.92290 0.00001 0.00002 0.00008 0.00009 1.92299 A44 2.03174 0.00003 -0.00004 0.00009 0.00006 2.03179 A45 1.84025 0.00000 0.00029 -0.00001 0.00028 1.84053 A46 1.87487 -0.00001 -0.00012 0.00000 -0.00012 1.87475 A47 1.91115 0.00003 0.00025 -0.00006 0.00018 1.91133 A48 1.85740 0.00001 0.00015 0.00004 0.00019 1.85759 A49 1.91657 -0.00001 0.00010 0.00002 0.00012 1.91669 A50 1.96018 -0.00006 -0.00046 -0.00015 -0.00062 1.95956 A51 1.92266 0.00001 0.00009 0.00006 0.00015 1.92281 A52 1.89461 0.00003 -0.00012 0.00010 -0.00002 1.89460 A53 1.87168 0.00005 0.00028 0.00006 0.00035 1.87203 A54 1.91730 -0.00001 0.00002 0.00008 0.00010 1.91740 A55 1.93866 -0.00002 0.00024 0.00001 0.00025 1.93891 A56 1.81166 -0.00004 -0.00012 0.00008 -0.00004 1.81162 A57 1.95293 0.00001 -0.00001 -0.00007 -0.00008 1.95285 A58 1.96555 0.00000 -0.00040 -0.00015 -0.00055 1.96500 A59 1.90191 -0.00001 0.00014 0.00007 0.00020 1.90211 A60 1.95192 -0.00000 -0.00030 -0.00000 -0.00031 1.95161 A61 1.94650 0.00002 -0.00024 0.00024 0.00000 1.94650 A62 1.79496 0.00001 0.00024 0.00001 0.00026 1.79522 A63 1.93903 -0.00001 0.00020 -0.00008 0.00012 1.93915 A64 1.92417 -0.00001 -0.00000 -0.00025 -0.00026 1.92392 A65 2.14748 -0.00002 -0.00006 -0.00003 -0.00009 2.14739 A66 2.14020 0.00001 0.00005 0.00004 0.00009 2.14029 A67 1.99542 0.00000 0.00001 -0.00001 -0.00000 1.99541 A68 2.10133 0.00001 0.00003 -0.00000 0.00003 2.10136 A69 2.21834 0.00000 -0.00001 -0.00001 -0.00002 2.21832 A70 1.96351 -0.00001 -0.00002 0.00001 -0.00001 1.96351 A71 2.15745 0.00001 -0.00005 0.00003 -0.00002 2.15743 A72 1.99860 -0.00001 -0.00007 -0.00003 -0.00010 1.99850 A73 2.12712 0.00001 0.00012 0.00000 0.00012 2.12724 A74 2.09519 0.00001 0.00004 -0.00002 0.00002 2.09521 A75 2.06667 -0.00002 -0.00011 -0.00003 -0.00014 2.06653 A76 2.12130 0.00001 0.00007 0.00005 0.00012 2.12142 D1 -1.75775 0.00005 0.00205 -0.00096 0.00108 -1.75667 D2 2.60713 -0.00003 0.00187 -0.00101 0.00086 2.60799 D3 0.34124 -0.00002 0.00167 -0.00094 0.00072 0.34196 D4 3.14046 -0.00005 0.00030 0.00005 0.00035 3.14081 D5 -1.24706 -0.00007 0.00034 -0.00001 0.00033 -1.24673 D6 0.98741 0.00001 0.00064 0.00008 0.00072 0.98813 D7 2.72721 0.00001 -0.00245 -0.00010 -0.00255 2.72466 D8 0.79905 -0.00001 -0.00236 -0.00008 -0.00245 0.79660 D9 -1.33605 -0.00005 -0.00246 -0.00020 -0.00266 -1.33871 D10 -2.70566 0.00004 -0.00115 -0.00002 -0.00117 -2.70682 D11 -0.89020 0.00004 -0.00111 -0.00001 -0.00112 -0.89132 D12 1.37669 -0.00000 -0.00130 -0.00000 -0.00130 1.37538 D13 -1.73508 -0.00004 -0.00388 -0.00036 -0.00424 -1.73931 D14 2.71191 0.00001 -0.00381 -0.00023 -0.00403 2.70787 D15 0.37672 0.00000 -0.00348 -0.00044 -0.00392 0.37280 D16 0.86422 0.00001 -0.00032 0.00149 0.00117 0.86539 D17 2.67913 0.00000 -0.00017 0.00132 0.00116 2.68029 D18 -1.29319 0.00004 -0.00042 0.00154 0.00113 -1.29207 D19 -1.30278 -0.00000 -0.00008 0.00002 -0.00006 -1.30283 D20 3.12684 -0.00002 0.00015 -0.00000 0.00014 3.12698 D21 0.93977 -0.00003 -0.00013 0.00002 -0.00011 0.93966 D22 0.80790 -0.00002 -0.00015 -0.00082 -0.00097 0.80693 D23 2.69066 -0.00003 0.00005 -0.00073 -0.00068 2.68998 D24 -1.31067 -0.00005 -0.00011 -0.00074 -0.00085 -1.31152 D25 -1.80990 0.00001 0.00437 0.00190 0.00627 -1.80364 D26 2.59145 0.00005 0.00444 0.00182 0.00627 2.59772 D27 0.28103 0.00008 0.00465 0.00182 0.00647 0.28750 D28 1.74831 -0.00002 0.00155 -0.00007 0.00147 1.74978 D29 -0.37998 -0.00002 0.00155 -0.00015 0.00140 -0.37858 D30 -2.45433 -0.00003 0.00174 -0.00023 0.00151 -2.45282 D31 -2.37338 0.00001 -0.00180 0.00014 -0.00166 -2.37504 D32 -0.41539 -0.00001 -0.00179 0.00031 -0.00148 -0.41686 D33 1.77090 -0.00002 -0.00212 0.00019 -0.00194 1.76897 D34 -2.62084 -0.00000 0.00429 0.00040 0.00468 -2.61616 D35 1.68985 -0.00001 0.00408 0.00034 0.00442 1.69427 D36 -0.47392 -0.00000 0.00448 0.00050 0.00498 -0.46893 D37 -2.30951 -0.00001 -0.00052 0.00023 -0.00030 -2.30981 D38 -0.08358 0.00001 -0.00067 0.00024 -0.00043 -0.08400 D39 1.95819 -0.00000 -0.00069 0.00021 -0.00047 1.95772 D40 2.49099 -0.00005 -0.00032 -0.00057 -0.00089 2.49010 D41 0.36840 -0.00000 0.00001 -0.00037 -0.00036 0.36804 D42 -1.67900 -0.00003 0.00001 -0.00053 -0.00051 -1.67951 D43 1.15219 0.00001 0.00052 -0.00009 0.00043 1.15262 D44 -0.98735 0.00001 0.00056 0.00002 0.00058 -0.98677 D45 -3.06333 0.00001 0.00052 -0.00002 0.00050 -3.06283 D46 -1.87395 0.00001 0.00115 0.00025 0.00140 -1.87255 D47 2.26970 0.00002 0.00119 0.00036 0.00155 2.27125 D48 0.19371 0.00001 0.00116 0.00032 0.00147 0.19518 D49 0.09270 0.00001 0.00081 0.00005 0.00086 0.09356 D50 -3.06341 -0.00000 0.00062 0.00013 0.00075 -3.06266 D51 3.11767 0.00001 0.00019 -0.00029 -0.00010 3.11756 D52 -0.03844 -0.00000 -0.00000 -0.00021 -0.00021 -0.03866 D53 3.06569 -0.00000 -0.00054 0.00001 -0.00053 3.06516 D54 -0.08269 -0.00000 -0.00064 -0.00024 -0.00088 -0.08357 D55 0.04138 0.00000 0.00013 0.00035 0.00048 0.04186 D56 -3.10701 0.00000 0.00003 0.00010 0.00013 -3.10688 D57 -3.13835 -0.00000 -0.00036 0.00025 -0.00010 -3.13846 D58 0.01769 0.00000 -0.00016 0.00017 0.00001 0.01770 D59 -0.00643 -0.00001 0.00012 0.00007 0.00019 -0.00624 D60 -3.13358 0.00000 0.00032 -0.00001 0.00031 -3.13327 D61 -3.14098 0.00000 0.00010 0.00031 0.00041 -3.14057 D62 0.00290 -0.00001 0.00018 -0.00022 -0.00004 0.00287 D63 0.01037 0.00001 -0.00038 0.00049 0.00011 0.01048 D64 -3.12893 -0.00001 -0.00030 -0.00004 -0.00034 -3.12927 D65 1.15933 -0.00000 -0.00089 0.00024 -0.00065 1.15869 D66 -3.06436 -0.00001 -0.00083 0.00015 -0.00067 -3.06503 D67 -0.95018 -0.00001 -0.00122 0.00022 -0.00101 -0.95119 D68 -3.00030 0.00001 -0.00066 0.00015 -0.00052 -3.00082 D69 -0.94081 0.00000 -0.00060 0.00006 -0.00054 -0.94135 D70 1.17337 0.00000 -0.00100 0.00012 -0.00088 1.17249 D71 -0.87653 0.00000 -0.00114 0.00033 -0.00081 -0.87734 D72 1.18297 -0.00000 -0.00108 0.00024 -0.00083 1.18213 D73 -2.98604 -0.00000 -0.00148 0.00031 -0.00117 -2.98721 D74 1.79896 -0.00000 0.00118 0.00016 0.00134 1.80030 D75 -0.23009 0.00000 0.00109 0.00000 0.00110 -0.22899 D76 -2.35421 0.00002 0.00166 0.00017 0.00183 -2.35238 D77 -2.33083 -0.00001 0.00086 0.00009 0.00095 -2.32988 D78 1.92331 -0.00001 0.00077 -0.00006 0.00071 1.92402 D79 -0.20081 0.00000 0.00134 0.00010 0.00144 -0.19938 D80 -0.27372 -0.00000 0.00112 0.00013 0.00125 -0.27247 D81 -2.30277 0.00000 0.00103 -0.00002 0.00101 -2.30176 D82 1.85629 0.00002 0.00160 0.00014 0.00174 1.85803 D83 -2.56373 0.00001 0.00078 0.00036 0.00114 -2.56259 D84 -0.49023 0.00000 0.00062 0.00039 0.00102 -0.48922 D85 1.56806 -0.00000 0.00085 0.00007 0.00092 1.56898 D86 1.62840 -0.00000 0.00065 0.00050 0.00115 1.62955 D87 -2.58129 -0.00001 0.00049 0.00053 0.00103 -2.58026 D88 -0.52299 -0.00001 0.00072 0.00021 0.00093 -0.52206 D89 -0.50180 0.00001 0.00092 0.00046 0.00138 -0.50042 D90 1.57170 0.00001 0.00076 0.00049 0.00125 1.57295 D91 -2.65319 -0.00000 0.00099 0.00017 0.00115 -2.65204 D92 0.46804 -0.00004 -0.00116 -0.00028 -0.00144 0.46660 D93 -1.57016 -0.00004 -0.00132 -0.00036 -0.00168 -1.57184 D94 2.64429 -0.00003 -0.00169 -0.00016 -0.00185 2.64244 D95 2.46475 -0.00001 -0.00089 -0.00013 -0.00102 2.46373 D96 0.42655 -0.00000 -0.00105 -0.00021 -0.00126 0.42529 D97 -1.64219 0.00001 -0.00142 -0.00001 -0.00143 -1.64361 D98 -1.70275 -0.00002 -0.00119 -0.00024 -0.00143 -1.70419 D99 2.54223 -0.00002 -0.00135 -0.00033 -0.00168 2.54055 D100 0.47349 -0.00001 -0.00172 -0.00013 -0.00185 0.47165 D101 3.14071 -0.00000 0.00005 -0.00026 -0.00021 3.14050 D102 -0.00923 -0.00001 -0.00011 -0.00031 -0.00042 -0.00965 D103 -0.00336 0.00001 -0.00004 0.00032 0.00027 -0.00309 D104 3.12989 0.00001 -0.00020 0.00026 0.00006 3.12995 D105 -0.01841 -0.00001 -0.00010 -0.00041 -0.00051 -0.01892 D106 3.13180 -0.00000 0.00007 -0.00035 -0.00029 3.13151 D107 3.13046 -0.00001 0.00001 -0.00014 -0.00013 3.13033 D108 -0.00252 0.00000 0.00017 -0.00008 0.00009 -0.00243 Item Value Threshold Converged? Maximum Force 0.000256 0.002500 YES RMS Force 0.000042 0.001667 YES Maximum Displacement 0.021405 0.010000 NO RMS Displacement 0.004737 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.882805 0.000000 3 P 2.762094 5.225357 0.000000 4 O 1.584727 1.697792 4.089618 0.000000 5 O 1.633892 3.744776 1.654196 2.565425 0.000000 6 O 4.015532 1.585059 6.536651 2.533611 4.975838 7 O 1.585208 4.052107 3.250402 2.482953 2.553323 8 O 3.161809 1.589505 5.588161 2.564366 4.399774 9 O 3.272778 5.313598 1.586289 4.603828 2.553086 10 O 4.067795 6.154454 1.590086 5.110918 2.557609 11 O 7.217670 6.378749 8.791502 5.955363 7.320633 12 O 6.489793 5.054704 7.952304 5.136343 6.392293 13 O 5.701834 4.252032 8.046781 4.224712 6.463542 14 O 1.498200 3.155054 3.134979 2.588519 2.556918 15 O 3.527976 1.472841 5.219904 2.613526 3.791698 16 O 3.094660 5.918470 1.487752 4.534262 2.553979 17 O 8.336799 6.174631 10.663091 6.765067 9.019785 18 O 11.377381 9.625966 13.946825 9.983047 12.416323 19 N 7.996083 6.511994 10.328336 6.558366 8.770670 20 N 9.678655 7.740255 12.170684 8.187623 10.578597 21 C 5.042574 2.643501 7.324945 3.474712 5.687613 22 C 6.876453 5.606188 9.050973 5.456511 7.495726 23 C 5.218551 3.531332 7.362866 3.674488 5.722779 24 C 7.294368 5.936279 9.182916 5.858107 7.608726 25 C 6.538586 4.825319 8.416667 5.037985 6.791068 26 C 8.572270 6.663720 10.973566 7.051365 9.363674 27 C 10.311095 8.626212 12.832371 8.904252 11.295241 28 C 8.626549 7.432189 10.977716 7.306589 9.497999 29 C 9.729322 8.412034 12.170833 8.412782 10.695398 30 H 2.125598 4.879828 2.767326 3.323139 2.594760 31 H 2.689400 2.146866 4.911445 2.632403 3.937664 32 H 4.557380 6.780597 2.142010 5.578376 3.090994 33 H 2.814979 4.700831 2.132874 4.132374 2.599931 34 H 7.001792 6.172133 8.375734 5.776327 6.916320 35 H 7.331552 5.742842 8.701262 5.983107 7.164228 36 H 10.220548 8.074339 12.728638 8.702299 11.117251 37 H 5.168882 2.691359 7.175398 3.690962 5.556384 38 H 5.963411 3.423445 8.343213 4.410926 6.720340 39 H 6.883288 6.062694 8.945877 5.609439 7.478450 40 H 4.457697 3.309167 6.420266 3.018376 4.802039 41 H 8.363200 6.852075 10.251064 6.900800 8.670269 42 H 7.213940 5.142143 9.174407 5.666825 7.531097 43 H 8.330565 7.498703 10.568770 7.125625 9.163524 44 H 10.331110 9.212284 12.752804 9.101807 11.338460 6 7 8 9 10 6 O 0.000000 7 O 4.776604 0.000000 8 O 2.449841 4.234049 0.000000 9 O 6.805354 4.156754 5.381010 0.000000 10 O 7.444448 4.579672 6.772695 2.464496 0.000000 11 O 5.502290 7.166162 7.711444 9.853762 9.018298 12 O 4.459025 7.017759 6.573186 8.714552 8.049058 13 O 2.922678 5.783247 5.199951 8.784584 8.777726 14 O 4.487830 2.649369 2.766245 2.896538 4.559985 15 O 2.624913 4.926904 2.659844 5.159737 5.832430 16 O 7.057835 2.826902 6.124285 2.658400 2.624795 17 O 4.689876 8.669643 7.041953 11.219134 11.267853 18 O 8.049353 11.247428 9.976241 14.569710 14.815682 19 N 5.045088 7.899020 7.313293 11.122262 11.022945 20 N 6.161920 9.741212 8.312520 12.774621 12.931180 21 C 1.451903 5.775949 3.802172 7.704477 7.996217 22 C 4.311319 6.802233 6.611203 9.921466 9.657891 23 C 2.451081 5.621095 4.799660 8.037992 7.933986 24 C 4.810857 7.400887 7.189460 10.074060 9.549627 25 C 3.820651 6.961826 6.181516 9.137140 8.759520 26 C 5.120781 8.691635 7.417841 11.617747 11.661379 27 C 7.056274 10.176970 9.082868 13.503601 13.663478 28 C 5.991312 8.299422 8.076568 11.837231 11.751496 29 C 6.910177 9.401546 8.908275 12.968289 13.005550 30 H 5.718311 0.989814 5.029564 3.809969 4.096884 31 H 3.296742 3.827624 0.987052 4.572869 6.184512 32 H 7.963629 4.772759 7.452069 3.281922 0.972371 33 H 6.202367 3.838310 4.556427 0.985416 3.304533 34 H 5.477361 7.098179 7.611565 9.416740 8.467128 35 H 5.147026 7.938312 7.254756 9.400362 8.699922 36 H 6.504874 10.404762 8.605693 13.240952 13.478298 37 H 2.090257 6.120135 4.014097 7.463364 7.685538 38 H 2.038126 6.651300 4.284790 8.653248 9.060455 39 H 4.902243 6.569073 7.031619 9.948097 9.554078 40 H 2.672841 4.809895 4.687816 7.216185 6.938960 41 H 5.650632 8.490113 8.078247 11.119140 10.576465 42 H 4.031664 7.758491 6.407713 9.761433 9.536065 43 H 6.179888 7.830097 8.161254 11.532721 11.334354 44 H 7.749549 9.863455 9.626505 13.592377 13.627897 11 12 13 14 15 11 O 0.000000 12 O 2.632456 0.000000 13 O 3.198258 3.548631 0.000000 14 O 8.517788 7.578724 6.676669 0.000000 15 O 6.679730 4.843719 5.073766 3.727496 0.000000 16 O 9.048486 8.623077 8.274412 3.563274 6.224982 17 O 4.353185 4.283198 3.008430 9.103452 6.630975 18 O 7.488820 8.539408 6.084150 12.055562 10.511057 19 N 3.587425 4.786639 2.354529 8.955464 7.294229 20 N 5.644157 6.336919 4.184760 10.410250 8.473657 21 C 4.574342 3.264541 2.406173 5.697130 3.065466 22 C 2.385349 3.619697 1.414989 7.961948 6.307358 23 C 3.106210 2.415180 1.429176 6.201234 4.007408 24 C 1.414943 2.465654 2.394991 8.442049 6.289881 25 C 2.426671 1.427620 2.377526 7.563450 4.958512 26 C 4.398199 4.977816 2.970246 9.388405 7.325368 27 C 6.301468 7.405369 4.917631 11.062994 9.502648 28 C 4.407995 6.016970 3.327618 9.592646 8.363057 29 C 5.671142 7.183401 4.475115 10.595309 9.379838 30 H 7.833806 7.711131 6.694902 2.986472 5.604230 31 H 8.281211 7.172388 5.929380 1.917639 3.005733 32 H 9.012310 8.274053 9.016873 5.219708 6.545011 33 H 9.728792 8.582330 8.355491 2.069487 4.693144 34 H 0.977094 1.972863 3.620145 8.302721 6.271402 35 H 3.186187 0.969221 4.299717 8.359035 5.370010 36 H 6.343557 6.727997 4.857500 10.863789 8.717616 37 H 4.921199 3.028155 3.350025 5.764371 2.541677 38 H 4.984563 3.838398 2.586944 6.496470 3.882914 39 H 2.336089 4.180059 2.065848 8.069669 6.844136 40 H 3.079726 2.444044 2.077359 5.599376 3.743614 41 H 2.079081 3.064625 3.238902 9.475830 7.142971 42 H 3.316747 2.090571 2.891902 8.096073 5.190669 43 H 4.216611 6.132386 3.457598 9.385621 8.475844 44 H 6.421411 8.123071 5.334552 11.199526 10.252530 16 17 18 19 20 16 O 0.000000 17 O 11.086075 0.000000 18 O 13.991283 4.569779 0.000000 19 N 10.452721 2.307018 4.061088 0.000000 20 N 12.377950 2.284334 2.286923 2.334284 0.000000 21 C 7.938771 3.605764 7.538903 4.342457 5.436353 22 C 9.215222 2.796629 5.528119 1.469882 3.693638 23 C 7.821948 3.352781 7.202246 3.470106 5.105897 24 C 9.519107 2.941845 6.419062 2.563595 4.406241 25 C 8.959485 2.941620 7.159769 3.458990 4.952546 26 C 11.238290 1.223687 3.591229 1.399274 1.378843 27 C 12.887943 3.619675 1.218536 2.845684 1.414505 28 C 10.926407 3.549037 3.576461 1.383197 2.675502 29 C 12.096137 4.070423 2.395939 2.408420 2.385964 30 H 1.981555 9.601494 12.173158 8.786697 10.684104 31 H 5.425057 7.953854 10.845771 8.103784 9.214974 32 H 2.667691 11.587471 15.039226 11.186759 13.194877 33 H 2.996464 10.749440 13.984849 10.689497 12.237264 34 H 8.758599 4.758453 8.284831 4.368249 6.323867 35 H 9.451284 4.426770 8.778782 5.248545 6.552116 36 H 13.018297 2.471621 2.482122 3.240764 1.014241 37 H 7.973919 4.205328 8.415458 5.215167 6.239202 38 H 8.927072 2.903001 6.763841 4.018456 4.671384 39 H 8.954095 3.842886 5.920414 2.053065 4.386327 40 H 6.860442 4.414591 8.106469 4.231435 6.083510 41 H 10.610762 2.726414 6.022652 2.635880 4.050758 42 H 9.792335 2.329653 6.830382 3.582232 4.553717 43 H 10.402832 4.384873 4.508654 2.081766 3.757228 44 H 12.565142 5.151974 2.704559 3.389357 3.376876 21 22 23 24 25 21 C 0.000000 22 C 3.573664 0.000000 23 C 1.516402 2.346676 0.000000 24 C 3.724961 1.545912 2.413405 0.000000 25 C 2.536555 2.435113 1.538274 1.548547 0.000000 26 C 4.261748 2.474478 3.784341 3.099467 3.584430 27 C 6.506792 4.312474 6.056427 5.245083 6.027639 28 C 5.512662 2.468215 4.621960 3.686599 4.753269 29 C 6.470334 3.732142 5.766722 4.860247 5.863943 30 H 6.685915 7.651428 6.492644 8.187573 7.770678 31 H 4.634821 7.323257 5.509097 7.889289 6.903582 32 H 8.464509 9.793498 8.238301 9.673005 9.013801 33 H 7.218869 9.567372 7.673973 9.825825 8.866107 34 H 4.494555 3.101792 3.123145 1.921389 2.311454 35 H 3.845802 4.248535 3.205116 2.928807 1.963841 36 H 5.728793 4.492926 5.609427 5.029801 5.375393 37 H 1.093952 4.371613 2.152463 4.176581 2.735401 38 H 1.091549 3.619101 2.148468 3.884959 2.841752 39 H 4.369662 1.094225 3.032375 2.144701 3.236972 40 H 2.157897 2.908086 1.099013 2.890664 2.156367 41 H 4.460961 2.204034 3.335690 1.096994 2.215013 42 H 2.609257 2.964689 2.182718 2.180799 1.090719 43 H 5.819766 2.580573 4.763789 3.832103 5.003848 44 H 7.418250 4.593045 6.679548 5.758834 6.838921 26 27 28 29 30 26 C 0.000000 27 C 2.518513 0.000000 28 C 2.418581 2.429756 0.000000 29 C 2.846805 1.454933 1.349388 0.000000 30 H 9.621855 11.096225 9.153810 10.271653 0.000000 31 H 8.300647 9.938795 8.814572 9.682115 4.495921 32 H 11.918031 13.869028 11.850031 13.127773 4.185475 33 H 11.133225 12.955168 11.391559 12.467789 3.660869 34 H 5.019453 7.102824 5.303559 6.562212 7.720967 35 H 5.249050 7.697301 6.523234 7.609570 8.620493 36 H 2.028995 2.072223 3.689657 3.306243 11.364351 37 H 5.043125 7.399720 6.456537 7.427924 6.959622 38 H 3.630564 5.814974 5.206238 5.988563 7.593640 39 H 3.338351 4.712606 2.462162 3.811383 7.352551 40 H 4.761308 6.932706 5.239408 6.473899 5.615891 41 H 2.886421 4.922186 3.724725 4.710511 9.282690 42 H 3.272266 5.787020 4.957942 5.890940 8.604460 43 H 3.359419 3.432146 1.084491 2.131386 8.623741 44 H 3.928351 2.187193 2.125558 1.081607 10.696448 31 32 33 34 35 31 H 0.000000 32 H 6.889296 0.000000 33 H 3.692869 4.106265 0.000000 34 H 8.142192 8.477802 9.353355 0.000000 35 H 7.882627 8.942829 9.287035 2.509783 0.000000 36 H 9.545839 13.794732 12.677576 6.938282 6.832945 37 H 4.774971 8.209390 7.041608 4.628732 3.458862 38 H 5.211093 9.543132 8.107205 5.031397 4.260969 39 H 7.645893 9.590067 9.643173 3.183806 4.883671 40 H 5.235008 7.193445 6.937496 2.935452 3.377898 41 H 8.827938 10.699053 10.866175 2.568446 3.210918 42 H 7.215294 9.860409 9.434136 3.240593 2.184474 43 H 8.810033 11.356691 11.136219 5.150602 6.734600 44 H 10.354852 13.704904 13.091262 7.351671 8.581942 36 37 38 39 40 36 H 0.000000 37 H 6.437569 0.000000 38 H 4.839316 1.793840 0.000000 39 H 5.284422 5.168616 4.557129 0.000000 40 H 6.650235 2.540043 3.057285 3.257097 0.000000 41 H 4.590389 4.856167 4.411135 2.817395 3.935470 42 H 4.787221 2.712012 2.539208 3.939117 3.032142 43 H 4.770884 6.764778 5.701839 2.100034 5.168196 44 H 4.219695 8.404310 6.975744 4.472318 7.305243 41 42 43 44 41 H 0.000000 42 H 2.394830 0.000000 43 H 4.048221 5.421022 0.000000 44 H 5.630350 6.931191 2.488095 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.413586 -0.723097 0.639078 2 15 0 -1.414179 -1.297306 -1.356723 3 15 0 -5.810374 0.648740 0.690405 4 8 0 -1.947441 -0.539971 0.066152 5 8 0 -4.232383 0.619272 0.194985 6 8 0 0.149721 -1.347902 -1.103610 7 8 0 -3.209033 -0.578476 2.204366 8 8 0 -1.811489 -2.816017 -1.107348 9 8 0 -6.535260 -0.375273 -0.280292 10 8 0 -6.356373 2.043551 0.156779 11 8 0 2.563408 3.321279 0.523677 12 8 0 1.407365 2.873272 -1.798537 13 8 0 2.212624 0.148385 0.327335 14 8 0 -4.127524 -1.934447 0.121850 15 8 0 -1.904505 -0.581202 -2.546695 16 8 0 -5.851367 0.425286 2.160709 17 8 0 4.610868 0.047358 -1.486190 18 8 0 7.895023 -1.914812 1.013231 19 7 0 4.512194 0.322240 0.802268 20 7 0 6.227747 -0.912107 -0.188765 21 6 0 1.035999 -0.368780 -1.706814 22 6 0 3.231974 1.041275 0.734602 23 6 0 1.416613 0.714279 -0.716061 24 6 0 3.183910 2.273790 -0.197299 25 6 0 2.267796 1.821466 -1.360973 26 6 0 5.080288 -0.171202 -0.377458 27 6 0 6.877134 -1.245008 1.022968 28 6 0 5.066859 0.022179 2.033342 29 6 0 6.191620 -0.707075 2.188099 30 1 0 -4.062789 -0.295148 2.617351 31 1 0 -2.751378 -2.886879 -0.814331 32 1 0 -6.420072 2.693642 0.877077 33 1 0 -6.004997 -1.202916 -0.350098 34 1 0 1.936579 3.732228 -0.103156 35 1 0 1.808806 3.297935 -2.571774 36 1 0 6.653780 -1.269335 -1.037039 37 1 0 0.550481 0.076092 -2.580365 38 1 0 1.925717 -0.924122 -2.009263 39 1 0 3.040934 1.393043 1.752979 40 1 0 0.513146 1.171729 -0.289077 41 1 0 4.184187 2.567871 -0.538411 42 1 0 2.867848 1.427487 -2.182183 43 1 0 4.526479 0.428543 2.881268 44 1 0 6.601560 -0.914145 3.167357 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2933052 0.0525596 0.0513311 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3706.6606959917 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17442779 A.U. after 10 cycles Convg = 0.4643D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000152640 RMS 0.000023434 Step number 60 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.93D+00 RLast= 1.89D-02 DXMaxT set to 2.88D-01 Eigenvalues --- 0.00126 0.00200 0.00302 0.00357 0.00425 Eigenvalues --- 0.00484 0.00624 0.00775 0.01117 0.01213 Eigenvalues --- 0.01433 0.01725 0.02400 0.02601 0.02611 Eigenvalues --- 0.02666 0.02770 0.02828 0.02940 0.03373 Eigenvalues --- 0.03464 0.03703 0.04253 0.04278 0.04698 Eigenvalues --- 0.05117 0.05266 0.05307 0.05436 0.05552 Eigenvalues --- 0.05725 0.05811 0.06040 0.06568 0.06660 Eigenvalues --- 0.07041 0.07791 0.08411 0.08884 0.11195 Eigenvalues --- 0.12126 0.13444 0.14123 0.14376 0.14727 Eigenvalues --- 0.14804 0.15470 0.15623 0.15751 0.15953 Eigenvalues --- 0.15988 0.16013 0.16070 0.16179 0.16315 Eigenvalues --- 0.16465 0.16928 0.17407 0.17506 0.17692 Eigenvalues --- 0.18486 0.18770 0.19128 0.20732 0.21267 Eigenvalues --- 0.21605 0.21796 0.22062 0.22391 0.22685 Eigenvalues --- 0.23259 0.23602 0.23730 0.24771 0.24935 Eigenvalues --- 0.25250 0.26126 0.26424 0.28199 0.28304 Eigenvalues --- 0.30513 0.31991 0.33721 0.33853 0.34122 Eigenvalues --- 0.34339 0.34446 0.34934 0.36154 0.37533 Eigenvalues --- 0.38469 0.40992 0.42186 0.44233 0.46791 Eigenvalues --- 0.48196 0.48498 0.48997 0.51069 0.51372 Eigenvalues --- 0.51734 0.52565 0.53830 0.55364 0.58809 Eigenvalues --- 0.59034 0.60994 0.61552 0.62773 0.66476 Eigenvalues --- 0.74928 0.77612 0.77639 0.79328 0.89960 Eigenvalues --- 0.90256 0.93677 0.94501 0.95364 0.96831 Eigenvalues --- 0.98409 0.98730 1.00011 1.00447 1.01523 Eigenvalues --- 1.033151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.56363 -0.29900 -0.72640 0.30448 0.35899 DIIS coeff's: -0.10019 -0.10716 -0.02433 -0.00629 0.00396 DIIS coeff's: 0.03124 -0.00319 0.00452 -0.00025 Cosine: 0.801 > 0.500 Length: 1.245 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00595079 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00001026 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99470 0.00004 0.00025 0.00007 0.00032 2.99502 R2 3.08761 0.00015 0.00023 0.00011 0.00034 3.08795 R3 2.99561 0.00002 -0.00001 -0.00001 -0.00002 2.99559 R4 2.83119 -0.00002 -0.00007 -0.00002 -0.00009 2.83110 R5 3.20836 -0.00003 0.00002 -0.00005 -0.00003 3.20834 R6 2.99533 -0.00009 -0.00003 -0.00007 -0.00009 2.99523 R7 3.00373 -0.00007 -0.00001 -0.00004 -0.00005 3.00367 R8 2.78327 0.00003 0.00007 0.00000 0.00007 2.78334 R9 3.12598 -0.00012 -0.00032 -0.00014 -0.00046 3.12552 R10 2.99765 0.00009 0.00007 0.00005 0.00011 2.99777 R11 3.00483 0.00012 0.00010 0.00010 0.00020 3.00503 R12 2.81144 0.00001 0.00002 -0.00001 0.00001 2.81145 R13 2.74370 -0.00000 -0.00008 -0.00002 -0.00011 2.74359 R14 1.87048 -0.00003 -0.00007 -0.00001 -0.00008 1.87040 R15 1.86526 -0.00001 0.00002 0.00000 0.00002 1.86528 R16 1.86217 0.00004 0.00005 -0.00001 0.00004 1.86221 R17 1.83752 0.00003 0.00008 0.00001 0.00008 1.83760 R18 2.67385 -0.00007 -0.00040 -0.00004 -0.00045 2.67341 R19 1.84644 -0.00001 -0.00003 0.00000 -0.00003 1.84641 R20 2.69781 -0.00003 0.00004 -0.00007 -0.00003 2.69778 R21 1.83156 0.00001 -0.00006 0.00004 -0.00002 1.83154 R22 2.67394 -0.00002 -0.00000 -0.00006 -0.00006 2.67388 R23 2.70075 -0.00000 -0.00002 -0.00002 -0.00004 2.70071 R24 2.31243 -0.00001 -0.00004 0.00002 -0.00002 2.31241 R25 2.30270 -0.00001 -0.00003 0.00000 -0.00002 2.30268 R26 2.77767 -0.00000 -0.00020 0.00007 -0.00013 2.77754 R27 2.64424 0.00002 0.00013 -0.00001 0.00012 2.64436 R28 2.61386 -0.00000 -0.00003 0.00001 -0.00002 2.61384 R29 2.60564 -0.00001 0.00001 -0.00004 -0.00002 2.60561 R30 2.67303 0.00001 0.00001 0.00001 0.00002 2.67305 R31 1.91664 0.00001 0.00003 -0.00000 0.00003 1.91667 R32 2.86558 0.00001 -0.00004 0.00016 0.00011 2.86570 R33 2.06727 -0.00000 -0.00002 0.00004 0.00002 2.06729 R34 2.06273 -0.00001 0.00002 -0.00005 -0.00003 2.06270 R35 2.92135 0.00004 0.00020 0.00000 0.00021 2.92156 R36 2.06778 0.00000 0.00004 0.00000 0.00004 2.06782 R37 2.90692 -0.00000 -0.00003 0.00006 0.00002 2.90694 R38 2.07683 -0.00000 0.00005 -0.00005 -0.00000 2.07683 R39 2.92633 0.00004 0.00036 0.00010 0.00045 2.92678 R40 2.07302 0.00001 -0.00002 0.00002 0.00000 2.07302 R41 2.06116 0.00000 -0.00002 0.00002 -0.00000 2.06116 R42 2.74943 0.00002 0.00012 -0.00001 0.00011 2.74953 R43 2.54997 -0.00000 -0.00002 0.00001 -0.00001 2.54996 R44 2.04939 0.00001 0.00004 -0.00000 0.00004 2.04943 R45 2.04394 0.00000 0.00002 -0.00000 0.00002 2.04396 A1 1.84464 0.00000 -0.00002 -0.00008 -0.00010 1.84453 A2 1.79986 -0.00002 -0.00007 0.00008 0.00000 1.79986 A3 1.99269 0.00000 -0.00012 0.00008 -0.00004 1.99265 A4 1.83185 0.00002 0.00018 -0.00011 0.00007 1.83192 A5 1.90883 -0.00002 -0.00005 -0.00010 -0.00015 1.90868 A6 2.06707 0.00002 0.00010 0.00010 0.00020 2.06727 A7 1.76227 -0.00001 0.00015 -0.00001 0.00014 1.76242 A8 1.78873 0.00000 -0.00007 0.00004 -0.00003 1.78870 A9 1.93443 0.00000 0.00017 -0.00008 0.00009 1.93452 A10 1.76305 -0.00001 -0.00005 -0.00011 -0.00016 1.76289 A11 2.06350 0.00002 -0.00007 0.00014 0.00006 2.06356 A12 2.10377 -0.00001 -0.00010 0.00001 -0.00009 2.10367 A13 1.81435 -0.00001 -0.00006 0.00011 0.00005 1.81440 A14 1.81592 -0.00000 0.00015 0.00001 0.00016 1.81608 A15 1.89609 0.00004 0.00014 -0.00008 0.00006 1.89616 A16 1.77623 0.00000 -0.00007 -0.00013 -0.00021 1.77602 A17 2.08887 -0.00002 -0.00004 -0.00002 -0.00006 2.08881 A18 2.04199 -0.00001 -0.00010 0.00012 0.00002 2.04201 A19 2.14365 -0.00002 -0.00035 -0.00024 -0.00059 2.14305 A20 1.99465 0.00005 0.00009 0.00014 0.00023 1.99488 A21 2.11111 0.00008 0.00007 0.00019 0.00026 2.11137 A22 1.90372 0.00002 0.00012 0.00003 0.00016 1.90387 A23 1.93177 0.00000 -0.00001 -0.00002 -0.00004 1.93173 A24 1.91732 0.00000 -0.00004 0.00010 0.00005 1.91737 A25 1.93944 -0.00002 -0.00018 0.00005 -0.00013 1.93932 A26 1.83983 -0.00001 -0.00005 -0.00005 -0.00010 1.83974 A27 1.89410 -0.00000 0.00012 -0.00007 0.00005 1.89415 A28 1.94069 0.00002 0.00015 0.00019 0.00033 1.94102 A29 2.07979 0.00001 -0.00021 0.00004 -0.00015 2.07964 A30 2.09019 -0.00000 0.00015 -0.00004 0.00012 2.09031 A31 2.10723 -0.00001 -0.00003 -0.00003 -0.00005 2.10718 A32 2.24688 0.00000 -0.00001 0.00000 -0.00001 2.24688 A33 2.00906 -0.00000 0.00001 -0.00001 0.00000 2.00906 A34 2.02721 -0.00000 -0.00001 0.00001 -0.00000 2.02721 A35 1.94274 -0.00000 0.00060 -0.00006 0.00054 1.94328 A36 1.91249 0.00001 -0.00002 -0.00001 -0.00004 1.91245 A37 1.84375 -0.00000 -0.00032 -0.00001 -0.00033 1.84342 A38 1.92055 -0.00001 -0.00018 0.00012 -0.00006 1.92049 A39 1.91752 0.00000 -0.00009 -0.00009 -0.00018 1.91734 A40 1.92559 0.00000 0.00001 0.00006 0.00007 1.92565 A41 1.90923 0.00000 -0.00015 0.00012 -0.00002 1.90920 A42 1.88304 -0.00000 0.00013 -0.00004 0.00008 1.88312 A43 1.92299 -0.00000 0.00006 -0.00010 -0.00005 1.92294 A44 2.03179 0.00001 0.00001 0.00005 0.00006 2.03185 A45 1.84053 -0.00001 0.00017 -0.00012 0.00006 1.84059 A46 1.87475 -0.00000 -0.00021 0.00007 -0.00014 1.87461 A47 1.91133 0.00002 0.00014 -0.00008 0.00006 1.91139 A48 1.85759 -0.00000 0.00022 0.00009 0.00031 1.85790 A49 1.91669 -0.00001 -0.00008 -0.00007 -0.00015 1.91655 A50 1.95956 -0.00002 -0.00050 0.00008 -0.00042 1.95914 A51 1.92281 -0.00001 0.00016 -0.00005 0.00011 1.92292 A52 1.89460 0.00002 0.00005 0.00004 0.00009 1.89469 A53 1.87203 0.00002 0.00035 0.00001 0.00036 1.87239 A54 1.91740 -0.00001 0.00008 -0.00003 0.00005 1.91745 A55 1.93891 -0.00001 0.00018 -0.00004 0.00014 1.93905 A56 1.81162 -0.00002 -0.00008 0.00006 -0.00003 1.81160 A57 1.95285 -0.00000 -0.00015 -0.00001 -0.00016 1.95270 A58 1.96500 0.00001 -0.00035 0.00001 -0.00034 1.96466 A59 1.90211 -0.00000 0.00004 0.00000 0.00004 1.90216 A60 1.95161 -0.00000 -0.00014 -0.00011 -0.00025 1.95136 A61 1.94650 0.00000 0.00004 -0.00009 -0.00005 1.94645 A62 1.79522 0.00000 0.00026 0.00005 0.00029 1.79551 A63 1.93915 -0.00000 0.00007 0.00004 0.00011 1.93926 A64 1.92392 0.00000 -0.00024 0.00013 -0.00012 1.92380 A65 2.14739 -0.00000 -0.00006 -0.00001 -0.00007 2.14732 A66 2.14029 -0.00000 0.00004 -0.00001 0.00004 2.14032 A67 1.99541 0.00001 0.00001 0.00002 0.00003 1.99544 A68 2.10136 0.00000 0.00003 -0.00002 0.00001 2.10136 A69 2.21832 0.00000 -0.00001 0.00003 0.00001 2.21834 A70 1.96351 -0.00001 -0.00002 -0.00001 -0.00002 1.96348 A71 2.15743 0.00001 0.00002 0.00001 0.00003 2.15746 A72 1.99850 -0.00000 -0.00006 0.00001 -0.00005 1.99845 A73 2.12724 -0.00000 0.00004 -0.00002 0.00003 2.12726 A74 2.09521 0.00000 0.00001 -0.00000 0.00001 2.09521 A75 2.06653 -0.00001 -0.00012 0.00001 -0.00011 2.06642 A76 2.12142 0.00000 0.00011 -0.00001 0.00010 2.12151 D1 -1.75667 0.00000 0.00053 -0.00017 0.00036 -1.75631 D2 2.60799 -0.00001 0.00037 -0.00006 0.00031 2.60830 D3 0.34196 -0.00002 0.00039 -0.00031 0.00008 0.34204 D4 3.14081 -0.00001 -0.00027 0.00001 -0.00026 3.14055 D5 -1.24673 -0.00002 -0.00029 0.00003 -0.00027 -1.24700 D6 0.98813 -0.00000 -0.00008 0.00002 -0.00006 0.98807 D7 2.72466 0.00001 -0.00069 -0.00014 -0.00083 2.72383 D8 0.79660 0.00000 -0.00070 -0.00005 -0.00075 0.79586 D9 -1.33871 0.00001 -0.00085 0.00010 -0.00074 -1.33946 D10 -2.70682 0.00002 -0.00030 -0.00030 -0.00060 -2.70743 D11 -0.89132 0.00000 -0.00033 -0.00041 -0.00074 -0.89206 D12 1.37538 0.00000 -0.00039 -0.00042 -0.00081 1.37457 D13 -1.73931 -0.00003 0.00030 -0.00068 -0.00038 -1.73969 D14 2.70787 -0.00003 0.00035 -0.00069 -0.00035 2.70753 D15 0.37280 -0.00002 0.00059 -0.00071 -0.00012 0.37268 D16 0.86539 0.00002 0.00046 0.00067 0.00113 0.86652 D17 2.68029 0.00001 0.00059 0.00064 0.00123 2.68152 D18 -1.29207 0.00002 0.00035 0.00074 0.00109 -1.29098 D19 -1.30283 -0.00001 -0.00006 -0.00015 -0.00021 -1.30304 D20 3.12698 -0.00001 -0.00001 -0.00005 -0.00005 3.12693 D21 0.93966 -0.00002 -0.00006 -0.00015 -0.00021 0.93945 D22 0.80693 -0.00002 -0.00060 -0.00044 -0.00104 0.80589 D23 2.68998 -0.00003 -0.00048 -0.00044 -0.00092 2.68906 D24 -1.31152 -0.00005 -0.00072 -0.00041 -0.00113 -1.31265 D25 -1.80364 0.00001 0.00280 0.00156 0.00436 -1.79928 D26 2.59772 0.00002 0.00284 0.00148 0.00433 2.60205 D27 0.28750 0.00005 0.00304 0.00153 0.00457 0.29207 D28 1.74978 -0.00003 -0.00485 -0.00058 -0.00543 1.74436 D29 -0.37858 -0.00003 -0.00501 -0.00067 -0.00568 -0.38426 D30 -2.45282 -0.00003 -0.00483 -0.00073 -0.00555 -2.45837 D31 -2.37504 0.00001 -0.00051 0.00067 0.00016 -2.37487 D32 -0.41686 0.00000 -0.00038 0.00073 0.00034 -0.41652 D33 1.76897 0.00000 -0.00066 0.00070 0.00004 1.76901 D34 -2.61616 -0.00001 0.00248 -0.00058 0.00189 -2.61426 D35 1.69427 -0.00001 0.00222 -0.00058 0.00165 1.69592 D36 -0.46893 -0.00002 0.00262 -0.00059 0.00203 -0.46691 D37 -2.30981 -0.00000 0.00054 0.00067 0.00121 -2.30860 D38 -0.08400 0.00001 0.00054 0.00079 0.00133 -0.08267 D39 1.95772 0.00000 0.00038 0.00080 0.00118 1.95890 D40 2.49010 -0.00002 -0.00146 -0.00084 -0.00230 2.48780 D41 0.36804 -0.00001 -0.00107 -0.00094 -0.00201 0.36602 D42 -1.67951 -0.00002 -0.00122 -0.00100 -0.00222 -1.68173 D43 1.15262 0.00001 0.00023 0.00005 0.00028 1.15290 D44 -0.98677 -0.00000 0.00018 -0.00003 0.00015 -0.98662 D45 -3.06283 0.00000 0.00032 -0.00007 0.00025 -3.06259 D46 -1.87255 0.00001 0.00065 0.00034 0.00099 -1.87156 D47 2.27125 0.00000 0.00060 0.00026 0.00085 2.27210 D48 0.19518 0.00000 0.00074 0.00022 0.00096 0.19614 D49 0.09356 0.00000 0.00030 0.00009 0.00039 0.09395 D50 -3.06266 -0.00000 0.00027 0.00008 0.00035 -3.06231 D51 3.11756 -0.00000 -0.00011 -0.00020 -0.00032 3.11725 D52 -0.03866 -0.00000 -0.00015 -0.00021 -0.00036 -0.03901 D53 3.06516 -0.00000 -0.00013 -0.00029 -0.00042 3.06474 D54 -0.08357 0.00000 -0.00038 -0.00002 -0.00041 -0.08398 D55 0.04186 -0.00000 0.00030 0.00000 0.00031 0.04216 D56 -3.10688 0.00000 0.00005 0.00026 0.00032 -3.10656 D57 -3.13846 0.00000 -0.00004 0.00023 0.00018 -3.13827 D58 0.01770 0.00000 -0.00000 0.00023 0.00023 0.01792 D59 -0.00624 -0.00001 -0.00009 -0.00005 -0.00015 -0.00639 D60 -3.13327 -0.00001 -0.00005 -0.00005 -0.00010 -3.13337 D61 -3.14057 -0.00001 -0.00011 -0.00025 -0.00035 -3.14093 D62 0.00287 -0.00000 0.00002 -0.00004 -0.00001 0.00285 D63 0.01048 -0.00000 -0.00006 0.00003 -0.00002 0.01046 D64 -3.12927 0.00001 0.00007 0.00024 0.00032 -3.12895 D65 1.15869 -0.00001 -0.00129 0.00023 -0.00105 1.15763 D66 -3.06503 -0.00001 -0.00123 0.00034 -0.00089 -3.06592 D67 -0.95119 -0.00000 -0.00139 0.00041 -0.00098 -0.95217 D68 -3.00082 -0.00000 -0.00104 0.00025 -0.00078 -3.00160 D69 -0.94135 -0.00000 -0.00098 0.00036 -0.00062 -0.94197 D70 1.17249 0.00000 -0.00113 0.00043 -0.00071 1.17179 D71 -0.87734 -0.00000 -0.00120 0.00034 -0.00086 -0.87819 D72 1.18213 -0.00000 -0.00114 0.00045 -0.00069 1.18144 D73 -2.98721 0.00001 -0.00130 0.00051 -0.00078 -2.98799 D74 1.80030 -0.00001 0.00046 -0.00032 0.00014 1.80044 D75 -0.22899 -0.00001 0.00026 -0.00032 -0.00006 -0.22905 D76 -2.35238 -0.00001 0.00082 -0.00036 0.00046 -2.35193 D77 -2.32988 0.00000 0.00037 -0.00015 0.00022 -2.32966 D78 1.92402 0.00000 0.00017 -0.00015 0.00002 1.92404 D79 -0.19938 0.00001 0.00073 -0.00020 0.00053 -0.19884 D80 -0.27247 -0.00000 0.00044 -0.00021 0.00023 -0.27224 D81 -2.30176 0.00000 0.00025 -0.00021 0.00003 -2.30173 D82 1.85803 0.00000 0.00080 -0.00026 0.00054 1.85857 D83 -2.56259 0.00001 0.00116 0.00081 0.00198 -2.56061 D84 -0.48922 0.00000 0.00115 0.00072 0.00187 -0.48735 D85 1.56898 0.00001 0.00104 0.00091 0.00195 1.57093 D86 1.62955 -0.00000 0.00114 0.00081 0.00195 1.63150 D87 -2.58026 -0.00000 0.00112 0.00071 0.00184 -2.57843 D88 -0.52206 -0.00000 0.00101 0.00091 0.00191 -0.52015 D89 -0.50042 0.00000 0.00122 0.00080 0.00202 -0.49840 D90 1.57295 0.00000 0.00121 0.00070 0.00191 1.57486 D91 -2.65204 0.00000 0.00110 0.00089 0.00199 -2.65005 D92 0.46660 -0.00002 -0.00112 -0.00028 -0.00140 0.46520 D93 -1.57184 -0.00002 -0.00124 -0.00026 -0.00150 -1.57335 D94 2.64244 -0.00001 -0.00135 -0.00038 -0.00174 2.64070 D95 2.46373 -0.00000 -0.00073 -0.00025 -0.00098 2.46275 D96 0.42529 0.00000 -0.00085 -0.00023 -0.00108 0.42420 D97 -1.64361 0.00000 -0.00096 -0.00036 -0.00132 -1.64493 D98 -1.70419 -0.00001 -0.00115 -0.00022 -0.00137 -1.70556 D99 2.54055 -0.00001 -0.00128 -0.00020 -0.00147 2.53908 D100 0.47165 -0.00000 -0.00138 -0.00033 -0.00171 0.46994 D101 3.14050 0.00001 0.00025 0.00004 0.00029 3.14079 D102 -0.00965 0.00001 0.00004 0.00009 0.00012 -0.00953 D103 -0.00309 -0.00000 0.00011 -0.00019 -0.00007 -0.00316 D104 3.12995 -0.00001 -0.00010 -0.00014 -0.00025 3.12970 D105 -0.01892 0.00000 -0.00028 0.00021 -0.00007 -0.01899 D106 3.13151 0.00001 -0.00005 0.00016 0.00011 3.13162 D107 3.13033 -0.00000 -0.00001 -0.00007 -0.00008 3.13024 D108 -0.00243 0.00000 0.00021 -0.00012 0.00010 -0.00233 Item Value Threshold Converged? Maximum Force 0.000153 0.002500 YES RMS Force 0.000023 0.001667 YES Maximum Displacement 0.019741 0.010000 NO RMS Displacement 0.005956 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.882472 0.000000 3 P 2.762243 5.224561 0.000000 4 O 1.584894 1.697778 4.089701 0.000000 5 O 1.634072 3.744286 1.653955 2.565602 0.000000 6 O 4.015689 1.585010 6.536344 2.533714 4.975686 7 O 1.585200 4.052067 3.250896 2.483081 2.553532 8 O 3.161552 1.589476 5.587817 2.564304 4.399611 9 O 3.273151 5.312622 1.586350 4.604020 2.552990 10 O 4.068129 6.153752 1.590192 5.111098 2.557660 11 O 7.218111 6.378359 8.788028 5.955723 7.317221 12 O 6.492076 5.054315 7.952389 5.138755 6.392831 13 O 5.695146 4.248744 8.037763 4.217858 6.454422 14 O 1.498154 3.154338 3.135037 2.588587 2.556896 15 O 3.527253 1.472880 5.218115 2.613628 3.790610 16 O 3.094778 5.918039 1.487757 4.534576 2.553840 17 O 8.331218 6.170904 10.657146 6.759368 9.014049 18 O 11.365527 9.619646 13.934206 9.971963 12.404357 19 N 7.988393 6.508041 10.318653 6.550799 8.761163 20 N 9.669462 7.735022 12.160963 8.178685 10.569238 21 C 5.043029 2.643603 7.324783 3.475166 5.687724 22 C 6.870816 5.603268 9.042538 5.450887 7.487311 23 C 5.216285 3.529040 7.358458 3.672107 5.718358 24 C 7.292398 5.934520 9.178321 5.856050 7.604218 25 C 6.538015 4.823816 8.414181 5.037394 6.788800 26 C 8.564778 6.659332 10.965223 7.043899 9.355555 27 C 10.300184 8.620455 12.820413 8.893917 11.283798 28 C 8.616729 7.427460 10.965411 7.297259 9.486043 29 C 9.718090 8.406503 12.157577 8.402255 10.682673 30 H 2.125671 4.879682 2.767967 3.323161 2.594770 31 H 2.689487 2.146822 4.911359 2.632805 3.937793 32 H 4.556025 6.777751 2.142053 5.576163 3.089012 33 H 2.815230 4.699302 2.132979 4.132246 2.599529 34 H 7.004443 6.172403 8.374700 5.778822 6.915412 35 H 7.333812 5.741677 8.702124 5.985318 7.165544 36 H 10.211567 8.068937 12.719746 8.693561 11.108749 37 H 5.172489 2.692652 7.178829 3.694861 5.560467 38 H 5.963340 3.424746 8.343182 4.410631 6.720507 39 H 6.877458 6.060202 8.936058 5.603850 7.468669 40 H 4.455735 3.305772 6.414875 3.016479 4.796399 41 H 8.361047 6.849776 10.247033 6.898419 8.666321 42 H 7.213518 5.140943 9.172933 5.666327 7.529917 43 H 8.320712 7.494314 10.555468 7.116447 9.150611 44 H 10.318835 9.206463 12.738056 9.090544 11.324429 6 7 8 9 10 6 O 0.000000 7 O 4.777361 0.000000 8 O 2.449621 4.233819 0.000000 9 O 6.804750 4.157497 5.380747 0.000000 10 O 7.444020 4.580237 6.772527 2.464417 0.000000 11 O 5.504744 7.169984 7.713073 9.849674 9.011734 12 O 4.460308 7.023166 6.573126 8.712534 8.047716 13 O 2.922696 5.777022 5.199122 8.776700 8.767233 14 O 4.487587 2.649482 2.765832 2.896915 4.560212 15 O 2.624955 4.926540 2.659782 5.157376 5.830783 16 O 7.058229 2.827552 6.123994 2.658413 2.624911 17 O 4.685852 8.663726 7.038275 11.213578 11.261849 18 O 8.043547 11.233001 9.970102 14.559020 14.803063 19 N 5.042945 7.890836 7.311026 11.113941 11.012000 20 N 6.156829 9.730449 8.307536 12.766219 12.921392 21 C 1.451846 5.777171 3.801936 7.703744 7.995872 22 C 4.311174 6.797364 6.610488 9.913987 9.647556 23 C 2.451535 5.620851 4.798916 8.033195 7.928272 24 C 4.811234 7.400937 7.189148 10.069182 9.543129 25 C 3.820744 6.963408 6.180714 9.133650 8.755819 26 C 5.116826 8.683358 7.414087 11.610391 11.652629 27 C 7.051296 10.163938 9.077737 13.493484 13.651187 28 C 5.988894 8.288391 8.073854 11.826908 11.737697 29 C 6.906441 9.388340 8.904247 12.957197 12.991254 30 H 5.718897 0.989773 5.029542 3.811110 4.097390 31 H 3.296782 3.827731 0.987063 4.572836 6.184626 32 H 7.960798 4.771730 7.450282 3.282818 0.972416 33 H 6.201326 3.839272 4.555758 0.985437 3.304355 34 H 5.480188 7.104908 7.613449 9.414208 8.463076 35 H 5.146965 7.943752 7.253371 9.398572 8.699947 36 H 6.498932 10.394092 8.599849 13.233153 13.469834 37 H 2.090189 6.124824 4.013545 7.465132 7.689237 38 H 2.037821 6.650733 4.285521 8.653463 9.060583 39 H 4.903396 6.564249 7.032069 9.939689 9.541515 40 H 2.673953 4.811911 4.686806 7.209815 6.931436 41 H 5.649655 8.489715 8.076866 11.114625 10.571010 42 H 4.030924 7.759518 6.406500 9.758973 9.534044 43 H 6.178648 7.819265 8.159518 11.521671 11.318906 44 H 7.745889 9.848824 9.622368 13.580123 13.611920 11 12 13 14 15 11 O 0.000000 12 O 2.631924 0.000000 13 O 3.198577 3.548264 0.000000 14 O 8.518101 7.579193 6.671762 0.000000 15 O 6.675913 4.840517 5.069573 3.726022 0.000000 16 O 9.048446 8.626052 8.266570 3.563192 6.223637 17 O 4.352476 4.283250 3.008562 9.098326 6.628871 18 O 7.489152 8.539695 6.083598 12.045475 10.507199 19 N 3.587462 4.786642 2.354423 8.949525 7.290419 20 N 5.644065 6.337111 4.184512 10.402381 8.470547 21 C 4.575404 3.265395 2.406256 5.696942 3.065784 22 C 2.385567 3.619450 1.414955 7.957789 6.303193 23 C 3.107538 2.415215 1.429152 6.198925 4.003262 24 C 1.414707 2.465639 2.395130 8.440197 6.286297 25 C 2.426727 1.427606 2.377789 7.562135 4.955371 26 C 4.397944 4.977935 2.970185 9.382061 7.322364 27 C 6.301747 7.405597 4.917189 11.053934 9.498811 28 C 4.408591 6.017028 3.327125 9.585197 8.358429 29 C 5.671718 7.183545 4.474528 10.586445 9.375242 30 H 7.836345 7.715808 6.687781 2.987009 5.603575 31 H 8.282797 7.172541 5.927747 1.917433 3.005222 32 H 9.002448 8.270299 9.002784 5.219150 6.541304 33 H 9.725575 8.579980 8.348435 2.069854 4.689992 34 H 0.977080 1.972082 3.620306 8.304365 6.267762 35 H 3.186215 0.969210 4.299696 8.358993 5.366495 36 H 6.343346 6.728243 4.857268 10.855739 8.715015 37 H 4.922528 3.029535 3.350108 5.765956 2.543318 38 H 4.984128 3.838785 2.587235 6.496566 3.886138 39 H 2.336364 4.179509 2.065801 8.065857 6.839459 40 H 3.082799 2.443638 2.077235 5.596851 3.736094 41 H 2.078973 3.064974 3.238801 9.473555 7.139578 42 H 3.316348 2.090521 2.893190 8.094806 5.189087 43 H 4.217528 6.132359 3.457015 9.378510 8.470671 44 H 6.422316 8.123295 5.333888 11.189906 10.247500 16 17 18 19 20 16 O 0.000000 17 O 11.080404 0.000000 18 O 13.977445 4.569789 0.000000 19 N 10.443597 2.307023 4.061134 0.000000 20 N 12.367732 2.284337 2.286928 2.334347 0.000000 21 C 7.939510 3.602395 7.534856 4.340614 5.432591 22 C 9.208279 2.796414 5.528059 1.469812 3.693544 23 C 7.819549 3.351528 7.200902 3.469704 5.104638 24 C 9.516796 2.941361 6.419360 2.563680 4.406259 25 C 8.959160 2.941335 7.159848 3.459217 4.952525 26 C 11.230062 1.223676 3.591218 1.399335 1.378832 27 C 12.875198 3.619681 1.218524 2.845739 1.414517 28 C 10.914270 3.549013 3.576495 1.383184 2.675541 29 C 12.082403 4.070410 2.395988 2.408419 2.386004 30 H 1.982389 9.595212 12.157985 8.777624 10.672821 31 H 5.424929 7.950045 10.838838 8.100890 9.209502 32 H 2.668307 11.577985 15.022378 11.171824 13.181163 33 H 2.996956 10.743646 13.974600 10.681955 12.229030 34 H 8.761469 4.757594 8.285002 4.368181 6.323622 35 H 9.454966 4.427386 8.780163 5.249418 6.553202 36 H 13.008659 2.471649 2.482140 3.240845 1.014257 37 H 7.978334 4.202231 8.411717 5.213697 6.235774 38 H 8.927095 2.898396 6.758677 4.015571 4.666384 39 H 8.946109 3.842706 5.920595 2.053062 4.386397 40 H 6.858399 4.413704 8.105877 4.231921 6.082900 41 H 10.608768 2.725268 6.022975 2.635808 4.050518 42 H 9.792400 2.330186 6.831143 3.583207 4.554420 43 H 10.389998 4.384838 4.508723 2.081735 3.757282 44 H 12.549676 5.151970 2.704525 3.389398 3.376886 21 22 23 24 25 21 C 0.000000 22 C 3.573156 0.000000 23 C 1.516463 2.346893 0.000000 24 C 3.724675 1.546024 2.413884 0.000000 25 C 2.536256 2.435364 1.538285 1.548787 0.000000 26 C 4.258599 2.474363 3.783297 3.099356 3.584424 27 C 6.503220 4.312434 6.055295 5.245343 6.027756 28 C 5.510700 2.468227 4.621532 3.687029 4.753584 29 C 6.467560 3.732117 5.765931 4.860668 5.864186 30 H 6.686841 7.645465 6.491565 8.186642 7.771524 31 H 4.634804 7.321967 5.508137 7.888842 6.902814 32 H 8.461486 9.779364 8.229678 9.663144 9.007209 33 H 7.217590 9.560819 7.669346 9.821393 8.862498 34 H 4.495889 3.101866 3.124394 1.921107 2.311255 35 H 3.845429 4.248997 3.204761 2.929542 1.963856 36 H 5.724490 4.492818 5.607923 5.029754 5.375266 37 H 1.093961 4.371354 2.152477 4.176587 2.735207 38 H 1.091536 3.617723 2.148380 3.883422 2.840894 39 H 4.369971 1.094245 3.033049 2.144708 3.237159 40 H 2.158028 2.909241 1.099013 2.892228 2.156445 41 H 4.459477 2.204022 3.335578 1.096994 2.214986 42 H 2.608372 2.965533 2.182806 2.180926 1.090718 43 H 5.818571 2.580629 4.763719 3.832666 5.004250 44 H 7.415574 4.593108 6.678847 5.759451 6.839269 26 27 28 29 30 26 C 0.000000 27 C 2.518511 0.000000 28 C 2.418592 2.429803 0.000000 29 C 2.846803 1.454989 1.349380 0.000000 30 H 9.613034 11.082436 9.141657 10.257388 0.000000 31 H 8.296500 9.932919 8.810987 9.677161 4.496295 32 H 11.905502 13.852547 11.831948 13.109115 4.184780 33 H 11.126062 12.945602 11.382422 12.457758 3.662471 34 H 5.019066 7.102950 5.304003 6.562639 7.726585 35 H 5.249960 7.698571 6.524318 7.610817 8.625480 36 H 2.029001 2.072247 3.689710 3.306304 11.353329 37 H 5.040360 7.396501 6.454973 7.425552 6.964180 38 H 3.626177 5.810243 5.203222 5.984693 7.592979 39 H 3.338337 4.712787 2.462383 3.811596 7.346228 40 H 4.760908 6.932380 5.240035 6.474099 5.616635 41 H 2.885915 4.922420 3.725302 4.711094 9.281542 42 H 3.273060 5.787841 4.958934 5.891880 8.605010 43 H 3.359436 3.432223 1.084510 2.131410 8.611460 44 H 3.928359 2.187185 2.125618 1.081618 10.680535 31 32 33 34 35 31 H 0.000000 32 H 6.888190 0.000000 33 H 3.692477 4.106732 0.000000 34 H 8.144250 8.470919 9.351375 0.000000 35 H 7.881605 8.940760 9.284495 2.509280 0.000000 36 H 9.539640 13.782471 12.669595 6.937897 6.834025 37 H 4.775121 8.210810 7.042201 4.630398 3.458514 38 H 5.211900 9.540186 8.106909 5.031278 4.260316 39 H 7.645623 9.573430 9.636269 3.183940 4.883884 40 H 5.233745 7.183433 6.931570 2.938315 3.377056 41 H 8.826589 10.690297 10.861805 2.568288 3.212253 42 H 7.214220 9.855502 9.431202 3.239734 2.184062 43 H 8.807305 11.336813 11.126797 5.151352 6.735607 44 H 10.349632 13.684402 13.080340 7.352425 8.583339 36 37 38 39 40 36 H 0.000000 37 H 6.433498 0.000000 38 H 4.833787 1.793877 0.000000 39 H 5.284471 5.169089 4.556490 0.000000 40 H 6.649219 2.539865 3.057321 3.259023 0.000000 41 H 4.590021 4.855040 4.408015 2.817500 3.936643 42 H 4.787765 2.710742 2.537994 3.939782 3.031930 43 H 4.770951 6.763952 5.699645 2.100319 5.169321 44 H 4.219712 8.402035 6.971986 4.472666 7.305612 41 42 43 44 41 H 0.000000 42 H 2.394283 0.000000 43 H 4.049073 5.422027 0.000000 44 H 5.631247 6.932197 2.488217 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.410151 -0.728385 0.635561 2 15 0 -1.413133 -1.289397 -1.365895 3 15 0 -5.805558 0.645722 0.697585 4 8 0 -1.943958 -0.542273 0.063258 5 8 0 -4.227888 0.618233 0.201834 6 8 0 0.151021 -1.343308 -1.115348 7 8 0 -3.204718 -0.595782 2.201789 8 8 0 -1.811252 -2.809590 -1.127254 9 8 0 -6.531857 -0.369904 -0.280933 10 8 0 -6.350297 2.045211 0.174707 11 8 0 2.563311 3.322322 0.532367 12 8 0 1.408529 2.882325 -1.791403 13 8 0 2.208332 0.150172 0.326576 14 8 0 -4.125507 -1.934935 0.109285 15 8 0 -1.904527 -0.564242 -2.549980 16 8 0 -5.846745 0.410934 2.166122 17 8 0 4.608982 0.052320 -1.484156 18 8 0 7.885982 -1.924120 1.013429 19 7 0 4.507382 0.319639 0.805074 20 7 0 6.222412 -0.914187 -0.187659 21 6 0 1.037676 -0.360986 -1.712628 22 6 0 3.228268 1.040531 0.737780 23 6 0 1.415210 0.719081 -0.717349 24 6 0 3.183047 2.276012 -0.190515 25 6 0 2.267784 1.828289 -1.356953 26 6 0 5.076441 -0.170791 -0.375514 27 6 0 6.869360 -1.252428 1.023914 28 6 0 5.059534 0.014176 2.035935 29 6 0 6.182825 -0.717493 2.189894 30 1 0 -4.057709 -0.314057 2.617348 31 1 0 -2.751125 -2.881961 -0.834518 32 1 0 -6.409469 2.690954 0.899349 33 1 0 -6.002154 -1.197285 -0.358008 34 1 0 1.937852 3.735758 -0.094176 35 1 0 1.810260 3.308670 -2.563549 36 1 0 6.649054 -1.269337 -1.036519 37 1 0 0.553867 0.086512 -2.585797 38 1 0 1.928613 -0.914500 -2.014795 39 1 0 3.036251 1.389606 1.756921 40 1 0 0.510482 1.175014 -0.291414 41 1 0 4.184184 2.569393 -0.529705 42 1 0 2.868621 1.437273 -2.179005 43 1 0 4.518390 0.418364 2.884438 44 1 0 6.590830 -0.928937 3.169037 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2926441 0.0526322 0.0514093 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3707.2456948179 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) SCF Done: E(RB+HF-LYP) = -2614.17442651 A.U. after 9 cycles Convg = 0.5175D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000068468 RMS 0.000013714 Step number 61 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.64D+00 RLast= 1.61D-02 DXMaxT set to 1.44D-01 Eigenvalues --- 0.00128 0.00185 0.00273 0.00357 0.00410 Eigenvalues --- 0.00484 0.00657 0.00765 0.00989 0.01209 Eigenvalues --- 0.01415 0.01706 0.02305 0.02434 0.02614 Eigenvalues --- 0.02616 0.02666 0.02800 0.02855 0.03353 Eigenvalues --- 0.03405 0.03683 0.04248 0.04258 0.04715 Eigenvalues --- 0.05171 0.05259 0.05290 0.05389 0.05562 Eigenvalues --- 0.05718 0.05816 0.06050 0.06630 0.06778 Eigenvalues --- 0.07036 0.07787 0.08416 0.08897 0.11225 Eigenvalues --- 0.12117 0.13502 0.14082 0.14385 0.14744 Eigenvalues --- 0.14800 0.15424 0.15646 0.15734 0.15965 Eigenvalues --- 0.15997 0.16012 0.16072 0.16191 0.16342 Eigenvalues --- 0.16496 0.17002 0.17387 0.17514 0.17759 Eigenvalues --- 0.18532 0.19058 0.19114 0.20743 0.21267 Eigenvalues --- 0.21652 0.21805 0.22109 0.22374 0.22671 Eigenvalues --- 0.23283 0.23607 0.23718 0.24762 0.24942 Eigenvalues --- 0.25249 0.25958 0.26840 0.28154 0.28420 Eigenvalues --- 0.30393 0.31997 0.33722 0.33847 0.34162 Eigenvalues --- 0.34345 0.34451 0.34932 0.36263 0.37570 Eigenvalues --- 0.38546 0.40965 0.42700 0.46445 0.46935 Eigenvalues --- 0.48255 0.48497 0.49050 0.51052 0.51365 Eigenvalues --- 0.52139 0.52484 0.54031 0.55372 0.58598 Eigenvalues --- 0.59931 0.60982 0.61596 0.62676 0.66685 Eigenvalues --- 0.74683 0.77574 0.77644 0.79234 0.88512 Eigenvalues --- 0.89998 0.93501 0.94592 0.95345 0.96554 Eigenvalues --- 0.98045 0.98749 1.00029 1.00568 1.01418 Eigenvalues --- 1.032821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.97961 -1.08808 -0.23415 0.45933 -0.02397 DIIS coeff's: -0.17744 0.10332 -0.05491 0.02881 0.00585 DIIS coeff's: 0.00294 -0.06888 0.02532 0.04267 -0.00041 Cosine: 0.764 > 0.500 Length: 1.862 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00505049 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00001559 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99502 -0.00003 0.00011 -0.00001 0.00010 2.99511 R2 3.08795 0.00005 0.00018 0.00004 0.00021 3.08816 R3 2.99559 0.00001 0.00006 -0.00004 0.00002 2.99561 R4 2.83110 0.00001 -0.00002 -0.00002 -0.00004 2.83106 R5 3.20834 -0.00001 -0.00021 0.00001 -0.00020 3.20813 R6 2.99523 -0.00007 -0.00016 -0.00004 -0.00020 2.99503 R7 3.00367 -0.00004 -0.00006 -0.00002 -0.00008 3.00359 R8 2.78334 -0.00001 0.00005 -0.00002 0.00003 2.78337 R9 3.12552 -0.00002 -0.00011 -0.00010 -0.00022 3.12530 R10 2.99777 0.00004 0.00011 -0.00002 0.00010 2.99786 R11 3.00503 0.00006 0.00021 0.00002 0.00022 3.00525 R12 2.81145 -0.00001 0.00001 -0.00001 -0.00000 2.81145 R13 2.74359 0.00000 -0.00000 -0.00001 -0.00001 2.74358 R14 1.87040 0.00000 -0.00008 0.00003 -0.00006 1.87034 R15 1.86528 -0.00003 -0.00002 -0.00002 -0.00004 1.86524 R16 1.86221 0.00001 0.00014 -0.00008 0.00005 1.86226 R17 1.83760 -0.00001 0.00007 -0.00002 0.00004 1.83764 R18 2.67341 0.00003 -0.00029 0.00011 -0.00018 2.67323 R19 1.84641 0.00001 -0.00001 0.00003 0.00002 1.84643 R20 2.69778 -0.00001 -0.00013 0.00010 -0.00004 2.69775 R21 1.83154 0.00002 0.00003 0.00000 0.00003 1.83157 R22 2.67388 -0.00002 -0.00009 -0.00005 -0.00014 2.67374 R23 2.70071 -0.00000 0.00001 -0.00001 0.00001 2.70071 R24 2.31241 0.00002 -0.00001 0.00004 0.00003 2.31244 R25 2.30268 0.00000 -0.00002 0.00001 -0.00001 2.30267 R26 2.77754 0.00004 -0.00005 0.00011 0.00006 2.77760 R27 2.64436 -0.00002 0.00009 -0.00008 0.00002 2.64438 R28 2.61384 0.00000 -0.00002 0.00000 -0.00001 2.61383 R29 2.60561 -0.00002 -0.00002 -0.00002 -0.00004 2.60557 R30 2.67305 0.00001 0.00002 0.00001 0.00003 2.67308 R31 1.91667 -0.00001 0.00001 -0.00000 0.00001 1.91668 R32 2.86570 0.00001 0.00005 0.00002 0.00007 2.86577 R33 2.06729 -0.00000 -0.00000 -0.00001 -0.00001 2.06727 R34 2.06270 -0.00001 0.00001 -0.00001 -0.00000 2.06270 R35 2.92156 -0.00001 0.00015 -0.00010 0.00005 2.92161 R36 2.06782 -0.00001 0.00002 -0.00002 -0.00000 2.06782 R37 2.90694 0.00000 0.00001 0.00000 0.00001 2.90694 R38 2.07683 -0.00001 -0.00004 -0.00000 -0.00004 2.07679 R39 2.92678 -0.00001 0.00022 -0.00005 0.00017 2.92696 R40 2.07302 0.00001 0.00003 0.00000 0.00003 2.07305 R41 2.06116 0.00000 -0.00001 -0.00001 -0.00002 2.06114 R42 2.74953 -0.00002 0.00005 -0.00003 0.00002 2.74955 R43 2.54996 0.00000 -0.00001 0.00001 -0.00000 2.54996 R44 2.04943 -0.00000 0.00002 -0.00000 0.00001 2.04944 R45 2.04396 -0.00000 0.00000 0.00000 0.00000 2.04396 A1 1.84453 -0.00000 -0.00002 -0.00002 -0.00004 1.84450 A2 1.79986 -0.00000 -0.00008 -0.00007 -0.00015 1.79971 A3 1.99265 0.00002 0.00013 -0.00002 0.00011 1.99276 A4 1.83192 -0.00002 -0.00002 -0.00002 -0.00004 1.83188 A5 1.90868 0.00000 -0.00014 0.00008 -0.00005 1.90863 A6 2.06727 -0.00000 0.00011 0.00003 0.00014 2.06741 A7 1.76242 -0.00001 -0.00031 0.00005 -0.00026 1.76216 A8 1.78870 0.00002 -0.00004 -0.00003 -0.00007 1.78863 A9 1.93452 -0.00001 0.00020 -0.00004 0.00015 1.93467 A10 1.76289 -0.00000 0.00020 0.00003 0.00023 1.76312 A11 2.06356 -0.00000 0.00006 -0.00002 0.00003 2.06359 A12 2.10367 0.00000 -0.00016 0.00002 -0.00013 2.10354 A13 1.81440 0.00002 0.00003 0.00005 0.00008 1.81448 A14 1.81608 0.00000 -0.00001 0.00006 0.00006 1.81614 A15 1.89616 -0.00000 0.00007 0.00004 0.00011 1.89626 A16 1.77602 -0.00002 0.00003 -0.00019 -0.00016 1.77586 A17 2.08881 -0.00000 -0.00012 0.00000 -0.00011 2.08870 A18 2.04201 0.00000 0.00000 0.00004 0.00004 2.04205 A19 2.14305 0.00004 -0.00016 -0.00004 -0.00020 2.14286 A20 1.99488 0.00001 0.00005 0.00007 0.00012 1.99500 A21 2.11137 0.00001 0.00025 0.00005 0.00030 2.11167 A22 1.90387 -0.00001 0.00009 -0.00003 0.00006 1.90394 A23 1.93173 -0.00001 0.00009 -0.00016 -0.00007 1.93166 A24 1.91737 -0.00000 -0.00001 -0.00009 -0.00009 1.91728 A25 1.93932 -0.00000 -0.00023 0.00012 -0.00011 1.93920 A26 1.83974 0.00001 0.00016 0.00003 0.00019 1.83993 A27 1.89415 0.00000 -0.00005 0.00006 0.00001 1.89416 A28 1.94102 0.00000 0.00025 0.00005 0.00029 1.94130 A29 2.07964 0.00003 0.00007 0.00001 0.00009 2.07973 A30 2.09031 -0.00002 -0.00002 -0.00002 -0.00003 2.09027 A31 2.10718 -0.00000 -0.00006 0.00002 -0.00003 2.10715 A32 2.24688 0.00000 0.00001 -0.00001 -0.00000 2.24687 A33 2.00906 -0.00000 -0.00002 0.00002 0.00000 2.00906 A34 2.02721 -0.00000 0.00001 -0.00002 -0.00000 2.02721 A35 1.94328 -0.00000 -0.00025 0.00005 -0.00020 1.94308 A36 1.91245 -0.00000 -0.00008 0.00001 -0.00006 1.91239 A37 1.84342 -0.00000 0.00026 0.00001 0.00027 1.84369 A38 1.92049 -0.00000 0.00004 -0.00007 -0.00003 1.92046 A39 1.91734 0.00000 -0.00003 0.00000 -0.00003 1.91731 A40 1.92565 0.00000 0.00006 0.00001 0.00006 1.92572 A41 1.90920 0.00002 0.00016 0.00007 0.00023 1.90943 A42 1.88312 -0.00000 -0.00003 0.00010 0.00007 1.88319 A43 1.92294 -0.00001 -0.00008 -0.00003 -0.00011 1.92283 A44 2.03185 -0.00001 0.00009 -0.00018 -0.00009 2.03176 A45 1.84059 -0.00001 -0.00007 -0.00005 -0.00012 1.84047 A46 1.87461 0.00001 -0.00008 0.00009 0.00000 1.87462 A47 1.91139 -0.00000 0.00011 -0.00003 0.00008 1.91147 A48 1.85790 0.00000 0.00016 0.00020 0.00036 1.85825 A49 1.91655 -0.00000 -0.00021 -0.00001 -0.00022 1.91633 A50 1.95914 0.00000 -0.00016 -0.00001 -0.00017 1.95897 A51 1.92292 -0.00000 -0.00008 -0.00004 -0.00012 1.92280 A52 1.89469 0.00000 0.00018 -0.00010 0.00008 1.89477 A53 1.87239 -0.00001 0.00023 -0.00006 0.00017 1.87255 A54 1.91745 0.00000 0.00004 0.00007 0.00010 1.91756 A55 1.93905 -0.00000 0.00001 -0.00006 -0.00005 1.93900 A56 1.81160 0.00001 -0.00004 0.00007 0.00003 1.81163 A57 1.95270 -0.00000 -0.00013 -0.00003 -0.00015 1.95254 A58 1.96466 0.00000 -0.00011 0.00002 -0.00009 1.96457 A59 1.90216 -0.00000 -0.00011 -0.00006 -0.00017 1.90198 A60 1.95136 0.00001 -0.00002 0.00007 0.00005 1.95142 A61 1.94645 -0.00001 0.00004 -0.00013 -0.00009 1.94636 A62 1.79551 -0.00001 0.00009 0.00013 0.00022 1.79573 A63 1.93926 0.00000 0.00002 -0.00002 0.00001 1.93927 A64 1.92380 0.00000 -0.00002 0.00002 -0.00000 1.92379 A65 2.14732 0.00000 -0.00004 0.00001 -0.00003 2.14729 A66 2.14032 -0.00001 0.00003 -0.00002 0.00001 2.14033 A67 1.99544 0.00000 0.00002 0.00001 0.00002 1.99547 A68 2.10136 -0.00000 -0.00001 0.00000 -0.00001 2.10136 A69 2.21834 0.00000 0.00002 0.00000 0.00002 2.21836 A70 1.96348 -0.00000 -0.00001 -0.00000 -0.00002 1.96347 A71 2.15746 0.00000 0.00005 -0.00003 0.00002 2.15748 A72 1.99845 0.00000 -0.00001 0.00002 0.00000 1.99845 A73 2.12726 -0.00001 -0.00004 0.00001 -0.00002 2.12724 A74 2.09521 -0.00000 -0.00001 0.00001 -0.00000 2.09521 A75 2.06642 0.00001 -0.00005 0.00003 -0.00002 2.06640 A76 2.12151 -0.00000 0.00006 -0.00004 0.00002 2.12153 D1 -1.75631 -0.00002 -0.00105 0.00013 -0.00091 -1.75722 D2 2.60830 -0.00001 -0.00098 0.00019 -0.00080 2.60751 D3 0.34204 -0.00001 -0.00115 0.00021 -0.00094 0.34110 D4 3.14055 0.00003 0.00011 0.00025 0.00036 3.14091 D5 -1.24700 0.00002 0.00000 0.00016 0.00017 -1.24683 D6 0.98807 0.00001 0.00004 0.00024 0.00028 0.98835 D7 2.72383 0.00001 0.00062 -0.00023 0.00039 2.72422 D8 0.79586 0.00002 0.00067 -0.00017 0.00050 0.79635 D9 -1.33946 0.00003 0.00080 -0.00029 0.00051 -1.33895 D10 -2.70743 -0.00001 -0.00034 -0.00024 -0.00058 -2.70800 D11 -0.89206 -0.00001 -0.00021 -0.00021 -0.00042 -0.89248 D12 1.37457 0.00000 -0.00032 -0.00023 -0.00054 1.37403 D13 -1.73969 -0.00002 -0.00360 -0.00072 -0.00431 -1.74400 D14 2.70753 -0.00004 -0.00352 -0.00071 -0.00423 2.70330 D15 0.37268 -0.00004 -0.00354 -0.00074 -0.00429 0.36839 D16 0.86652 0.00002 0.00172 0.00023 0.00195 0.86847 D17 2.68152 0.00001 0.00144 0.00029 0.00173 2.68325 D18 -1.29098 0.00001 0.00160 0.00030 0.00190 -1.28908 D19 -1.30304 -0.00001 -0.00020 0.00016 -0.00004 -1.30308 D20 3.12693 0.00001 -0.00024 0.00032 0.00008 3.12701 D21 0.93945 0.00000 -0.00028 0.00022 -0.00006 0.93939 D22 0.80589 -0.00002 -0.00090 -0.00043 -0.00133 0.80456 D23 2.68906 -0.00002 -0.00089 -0.00041 -0.00129 2.68776 D24 -1.31265 -0.00003 -0.00094 -0.00053 -0.00147 -1.31411 D25 -1.79928 0.00002 0.00166 0.00104 0.00269 -1.79658 D26 2.60205 0.00000 0.00161 0.00103 0.00264 2.60469 D27 0.29207 0.00002 0.00174 0.00116 0.00290 0.29496 D28 1.74436 -0.00002 0.00393 -0.00044 0.00349 1.74784 D29 -0.38426 -0.00001 0.00409 -0.00039 0.00369 -0.38057 D30 -2.45837 -0.00002 0.00391 -0.00041 0.00350 -2.45487 D31 -2.37487 0.00001 0.00142 0.00070 0.00212 -2.37276 D32 -0.41652 0.00001 0.00151 0.00078 0.00229 -0.41423 D33 1.76901 0.00002 0.00141 0.00081 0.00222 1.77123 D34 -2.61426 -0.00002 -0.00151 -0.00032 -0.00183 -2.61609 D35 1.69592 -0.00001 -0.00154 -0.00048 -0.00202 1.69390 D36 -0.46691 -0.00002 -0.00153 -0.00046 -0.00200 -0.46890 D37 -2.30860 0.00001 0.00117 0.00086 0.00203 -2.30657 D38 -0.08267 0.00001 0.00137 0.00075 0.00212 -0.08055 D39 1.95890 0.00001 0.00121 0.00090 0.00210 1.96100 D40 2.48780 -0.00000 -0.00146 -0.00105 -0.00251 2.48529 D41 0.36602 -0.00001 -0.00143 -0.00114 -0.00257 0.36346 D42 -1.68173 -0.00001 -0.00162 -0.00112 -0.00275 -1.68447 D43 1.15290 -0.00000 0.00016 -0.00012 0.00004 1.15294 D44 -0.98662 -0.00001 0.00000 -0.00018 -0.00018 -0.98680 D45 -3.06259 -0.00000 0.00011 -0.00015 -0.00004 -3.06263 D46 -1.87156 0.00000 0.00011 -0.00028 -0.00017 -1.87172 D47 2.27210 -0.00001 -0.00005 -0.00033 -0.00038 2.27172 D48 0.19614 -0.00000 0.00006 -0.00031 -0.00025 0.19589 D49 0.09395 -0.00001 -0.00029 -0.00017 -0.00046 0.09349 D50 -3.06231 0.00000 -0.00031 -0.00013 -0.00045 -3.06276 D51 3.11725 -0.00001 -0.00024 -0.00002 -0.00026 3.11699 D52 -0.03901 -0.00000 -0.00026 0.00002 -0.00024 -0.03925 D53 3.06474 0.00000 0.00023 0.00010 0.00033 3.06507 D54 -0.08398 0.00000 0.00029 0.00006 0.00035 -0.08363 D55 0.04216 -0.00000 0.00017 -0.00006 0.00011 0.04227 D56 -3.10656 0.00000 0.00023 -0.00010 0.00013 -3.10643 D57 -3.13827 0.00001 0.00027 0.00014 0.00041 -3.13786 D58 0.01792 0.00000 0.00029 0.00010 0.00039 0.01832 D59 -0.00639 0.00000 -0.00031 0.00003 -0.00028 -0.00666 D60 -3.13337 -0.00000 -0.00029 -0.00001 -0.00030 -3.13367 D61 -3.14093 -0.00000 -0.00027 0.00003 -0.00023 -3.14116 D62 0.00285 -0.00000 -0.00020 -0.00017 -0.00036 0.00249 D63 0.01046 0.00001 0.00032 0.00014 0.00046 0.01092 D64 -3.12895 0.00000 0.00039 -0.00006 0.00033 -3.12862 D65 1.15763 -0.00000 -0.00008 0.00041 0.00034 1.15797 D66 -3.06592 0.00000 0.00010 0.00063 0.00073 -3.06519 D67 -0.95217 0.00000 0.00016 0.00047 0.00063 -0.95154 D68 -3.00160 -0.00001 -0.00031 0.00041 0.00011 -3.00149 D69 -0.94197 -0.00000 -0.00013 0.00063 0.00050 -0.94147 D70 1.17179 0.00000 -0.00007 0.00047 0.00040 1.17219 D71 -0.87819 -0.00000 -0.00023 0.00037 0.00015 -0.87804 D72 1.18144 0.00000 -0.00005 0.00059 0.00054 1.18198 D73 -2.98799 0.00001 0.00001 0.00043 0.00044 -2.98755 D74 1.80044 -0.00000 -0.00058 0.00001 -0.00057 1.79988 D75 -0.22905 -0.00001 -0.00071 -0.00007 -0.00077 -0.22982 D76 -2.35193 -0.00001 -0.00049 -0.00012 -0.00060 -2.35253 D77 -2.32966 0.00001 -0.00032 0.00005 -0.00027 -2.32992 D78 1.92404 0.00001 -0.00045 -0.00002 -0.00047 1.92357 D79 -0.19884 0.00000 -0.00023 -0.00007 -0.00030 -0.19915 D80 -0.27224 0.00000 -0.00043 -0.00005 -0.00047 -0.27271 D81 -2.30173 -0.00000 -0.00055 -0.00012 -0.00068 -2.30241 D82 1.85857 -0.00001 -0.00033 -0.00018 -0.00051 1.85806 D83 -2.56061 -0.00000 0.00095 0.00089 0.00185 -2.55876 D84 -0.48735 0.00001 0.00093 0.00102 0.00195 -0.48540 D85 1.57093 0.00001 0.00096 0.00111 0.00207 1.57299 D86 1.63150 -0.00000 0.00080 0.00081 0.00161 1.63311 D87 -2.57843 0.00000 0.00078 0.00094 0.00171 -2.57671 D88 -0.52015 0.00001 0.00081 0.00103 0.00183 -0.51831 D89 -0.49840 -0.00000 0.00088 0.00094 0.00182 -0.49658 D90 1.57486 0.00000 0.00086 0.00107 0.00192 1.57678 D91 -2.65005 0.00000 0.00089 0.00115 0.00204 -2.64800 D92 0.46520 0.00000 -0.00049 -0.00053 -0.00101 0.46419 D93 -1.57335 0.00001 -0.00040 -0.00057 -0.00097 -1.57431 D94 2.64070 0.00000 -0.00046 -0.00063 -0.00109 2.63961 D95 2.46275 -0.00000 -0.00022 -0.00054 -0.00076 2.46199 D96 0.42420 0.00000 -0.00013 -0.00058 -0.00071 0.42349 D97 -1.64493 -0.00000 -0.00019 -0.00064 -0.00084 -1.64577 D98 -1.70556 -0.00000 -0.00045 -0.00052 -0.00097 -1.70653 D99 2.53908 0.00000 -0.00036 -0.00056 -0.00092 2.53816 D100 0.46994 0.00000 -0.00043 -0.00062 -0.00105 0.46889 D101 3.14079 -0.00000 0.00014 -0.00010 0.00004 3.14084 D102 -0.00953 -0.00000 0.00003 -0.00009 -0.00006 -0.00959 D103 -0.00316 0.00000 0.00007 0.00012 0.00018 -0.00297 D104 3.12970 0.00000 -0.00005 0.00013 0.00008 3.12978 D105 -0.01899 -0.00000 -0.00007 -0.00002 -0.00009 -0.01907 D106 3.13162 -0.00000 0.00005 -0.00003 0.00002 3.13164 D107 3.13024 -0.00000 -0.00013 0.00002 -0.00011 3.13014 D108 -0.00233 -0.00000 -0.00001 0.00001 -0.00000 -0.00233 Item Value Threshold Converged? Maximum Force 0.000068 0.002500 YES RMS Force 0.000014 0.001667 YES Maximum Displacement 0.018809 0.010000 NO RMS Displacement 0.005046 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.882267 0.000000 3 P 2.762345 5.224919 0.000000 4 O 1.584945 1.697671 4.089746 0.000000 5 O 1.634185 3.744681 1.653840 2.565698 0.000000 6 O 4.015397 1.584902 6.536136 2.533279 4.975433 7 O 1.585209 4.051588 3.250882 2.482982 2.553588 8 O 3.161368 1.589433 5.588665 2.564116 4.400307 9 O 3.273392 5.313375 1.586401 4.604416 2.553019 10 O 4.068364 6.154386 1.590310 5.111222 2.557716 11 O 7.231307 6.383143 8.802418 5.966128 7.330432 12 O 6.497848 5.055878 7.958350 5.143733 6.398728 13 O 5.701794 4.250857 8.043826 4.223418 6.460068 14 O 1.498132 3.154001 3.135297 2.588703 2.556924 15 O 3.526912 1.472898 5.218490 2.613687 3.791171 16 O 3.094975 5.918188 1.487755 4.534653 2.553841 17 O 8.332880 6.166818 10.659116 6.760521 9.015869 18 O 11.370324 9.617328 13.939891 9.975190 12.409117 19 N 7.996285 6.508557 10.327068 6.556744 8.768613 20 N 9.673276 7.732227 12.165339 8.181371 10.573039 21 C 5.045090 2.643723 7.326776 3.477443 5.689898 22 C 6.880469 5.605796 9.052394 5.458562 7.496302 23 C 5.222174 3.530878 7.363905 3.677477 5.723719 24 C 7.301970 5.936934 9.188454 5.863822 7.613625 25 C 6.544097 4.824932 8.420240 5.042744 6.794726 26 C 8.569014 6.657057 10.969915 7.047010 9.359723 27 C 10.305870 8.618867 12.826926 8.897871 11.289328 28 C 8.626667 7.429159 10.976175 7.304498 9.495341 29 C 9.726825 8.407139 12.167300 8.408436 10.690926 30 H 2.125702 4.879343 2.768102 3.323160 2.595038 31 H 2.690101 2.146721 4.912713 2.633420 3.938995 32 H 4.555222 6.776820 2.142100 5.574680 3.087787 33 H 2.815122 4.699201 2.132981 4.132128 2.598992 34 H 7.015075 6.175736 8.386643 5.787007 6.926411 35 H 7.339143 5.743453 8.707464 5.990167 7.170946 36 H 10.213148 8.064433 12.721805 8.694538 11.110546 37 H 5.173612 2.692153 7.180095 3.696453 5.562082 38 H 5.964566 3.424025 8.344515 4.412229 6.722106 39 H 6.890678 6.064971 8.949751 5.614125 7.481013 40 H 4.463021 3.308400 6.421504 3.022909 4.802927 41 H 8.369954 6.851107 10.256852 6.905515 8.675317 42 H 7.217368 5.140326 9.176544 5.669955 7.533598 43 H 8.333258 7.497841 10.569003 7.125544 9.162263 44 H 10.328823 9.207874 12.749305 9.097487 11.333845 6 7 8 9 10 6 O 0.000000 7 O 4.776751 0.000000 8 O 2.449739 4.232760 0.000000 9 O 6.805207 4.157573 5.382415 0.000000 10 O 7.443809 4.580431 6.773739 2.464392 0.000000 11 O 5.505816 7.186848 7.717935 9.862198 9.025333 12 O 4.460284 7.031139 6.574307 8.716947 8.053393 13 O 2.922799 5.785534 5.201370 8.782413 8.772366 14 O 4.487671 2.649586 2.766074 2.897301 4.560488 15 O 2.624903 4.926329 2.659657 5.157604 5.831684 16 O 7.057937 2.827647 6.124265 2.658370 2.625044 17 O 4.681940 8.668896 7.032589 11.213219 11.263863 18 O 8.040927 11.241773 9.966215 14.562559 14.808488 19 N 5.041506 7.902409 7.311018 11.120774 11.019742 20 N 6.153861 9.738071 8.303148 12.768383 12.925588 21 C 1.451839 5.780097 3.801208 7.705225 7.997876 22 C 4.311013 6.810304 6.612922 9.922593 9.656495 23 C 2.451393 5.628377 4.800487 8.037933 7.933091 24 C 4.811188 7.413980 7.191178 10.077462 9.552650 25 C 3.820537 6.972095 6.181286 9.138108 8.761457 26 C 5.113938 8.691225 7.410519 11.613031 11.657085 27 C 7.048951 10.173551 9.074884 13.498028 13.657319 28 C 5.988113 8.302290 8.075398 11.836320 11.747529 29 C 6.905182 9.401079 8.904397 12.965416 13.000208 30 H 5.718348 0.989743 5.028606 3.811082 4.097878 31 H 3.297145 3.827813 0.987040 4.574640 6.186187 32 H 7.958705 4.770969 7.450177 3.283368 0.972439 33 H 6.201249 3.839413 4.556876 0.985465 3.304103 34 H 5.480096 7.118637 7.616777 9.424329 8.474576 35 H 5.147840 7.951351 7.254606 9.402203 8.705046 36 H 6.495114 10.399509 8.593186 13.232629 13.471982 37 H 2.090134 6.126959 4.012044 7.465497 7.690804 38 H 2.038015 6.652999 4.283320 8.654030 9.062162 39 H 4.904403 6.581167 7.037231 9.952300 9.553916 40 H 2.673379 4.820612 4.689653 7.215937 6.937104 41 H 5.648993 8.502577 8.077470 11.122096 10.580475 42 H 4.030443 7.766268 6.405026 9.760617 9.537385 43 H 6.178802 7.835950 8.163469 11.534161 11.331170 44 H 7.745047 9.862906 9.623583 13.590067 13.622247 11 12 13 14 15 11 O 0.000000 12 O 2.631866 0.000000 13 O 3.198349 3.547853 0.000000 14 O 8.529536 7.583152 6.677799 0.000000 15 O 6.679528 4.841167 5.070498 3.724743 0.000000 16 O 9.065566 8.633603 8.274081 3.563609 6.223894 17 O 4.352774 4.283172 3.008674 9.097324 6.623160 18 O 7.489125 8.539486 6.084135 12.048178 10.503222 19 N 3.587599 4.786470 2.354581 8.955821 7.289448 20 N 5.644075 6.336908 4.185033 10.403852 8.466095 21 C 4.576201 3.266060 2.406361 5.697878 3.065270 22 C 2.385661 3.619306 1.414880 7.966085 6.304328 23 C 3.108467 2.415057 1.429156 6.203631 4.003950 24 C 1.414612 2.465746 2.395152 8.447809 6.287284 25 C 2.426816 1.427588 2.378111 7.566280 4.955075 26 C 4.398112 4.977804 2.970517 9.384064 7.318521 27 C 6.301755 7.405407 4.917686 11.057707 9.495616 28 C 4.408644 6.016840 3.327331 9.594005 8.358645 29 C 5.671700 7.183340 4.474908 10.593932 9.374345 30 H 7.854549 7.724435 6.696430 2.986958 5.603553 31 H 8.290365 7.174777 5.931846 1.918169 3.004305 32 H 9.015007 8.274595 9.006169 5.218993 6.540801 33 H 9.736893 8.583128 8.353677 2.070044 4.688823 34 H 0.977090 1.971734 3.618994 8.313254 6.270321 35 H 3.184500 0.969228 4.299749 8.362375 5.367246 36 H 6.343432 6.728076 4.857724 10.854480 8.708791 37 H 4.923625 3.030513 3.350165 5.765471 2.542137 38 H 4.984013 3.839885 2.587275 6.496353 3.884933 39 H 2.336641 4.179564 2.065655 8.078051 6.842900 40 H 3.085330 2.442998 2.077066 5.603100 3.737688 41 H 2.078870 3.065453 3.238926 9.480094 7.139332 42 H 3.316172 2.090438 2.894515 8.096333 5.186567 43 H 4.217621 6.132205 3.457037 9.390391 8.472790 44 H 6.422277 8.123091 5.334248 11.199016 10.247405 16 17 18 19 20 16 O 0.000000 17 O 11.084638 0.000000 18 O 13.985985 4.569794 0.000000 19 N 10.454629 2.307027 4.061149 0.000000 20 N 12.374710 2.284336 2.286935 2.334354 0.000000 21 C 7.942094 3.597980 7.531587 4.338526 5.429032 22 C 9.220502 2.796499 5.528125 1.469842 3.693624 23 C 7.826254 3.349695 7.200060 3.469202 5.103537 24 C 9.529415 2.941727 6.419211 2.563657 4.406194 25 C 8.967059 2.940916 7.159495 3.459045 4.952134 26 C 11.237213 1.223693 3.591201 1.399344 1.378810 27 C 12.884529 3.619697 1.218518 2.845761 1.414534 28 C 10.927976 3.549000 3.576503 1.383177 2.675535 29 C 12.095133 4.070414 2.396005 2.408425 2.386014 30 H 1.982580 9.600861 12.167606 8.789956 10.681096 31 H 5.425980 7.945671 10.837038 8.103324 9.206928 32 H 2.668746 11.579353 15.027375 11.178627 13.184801 33 H 2.997411 10.741880 13.977006 10.687835 12.229962 34 H 8.775713 4.757878 8.285059 4.368071 6.323680 35 H 9.461948 4.427972 8.779938 5.249033 6.553171 36 H 13.013246 2.471647 2.482148 3.240854 1.014262 37 H 7.980170 4.197225 8.407790 5.211488 6.231596 38 H 8.929026 2.892958 6.753961 4.012170 4.661460 39 H 8.962511 3.842764 5.920474 2.052996 4.386331 40 H 6.866246 4.412356 8.105990 4.232565 6.082585 41 H 10.621392 2.726024 6.022524 2.635619 4.050286 42 H 9.797990 2.330222 6.831059 3.583413 4.554349 43 H 10.406689 4.384836 4.508730 2.081736 3.757283 44 H 12.564126 5.151973 2.704535 3.389408 3.376894 21 22 23 24 25 21 C 0.000000 22 C 3.572530 0.000000 23 C 1.516501 2.347066 0.000000 24 C 3.724349 1.546049 2.414171 0.000000 25 C 2.536150 2.435485 1.538289 1.548878 0.000000 26 C 4.255136 2.474459 3.782100 3.099474 3.584100 27 C 6.500191 4.312503 6.054540 5.245218 6.027449 28 C 5.509111 2.468223 4.621431 3.686859 4.753465 29 C 6.465463 3.732139 5.765640 4.860461 5.863986 30 H 6.689872 7.659059 6.499296 8.200577 7.780715 31 H 4.634644 7.326868 5.511123 7.893038 6.904695 32 H 8.461886 9.787037 8.232812 9.671618 9.011580 33 H 7.218065 9.568604 7.673276 9.828487 8.865782 34 H 4.496064 3.101382 3.124183 1.921166 2.310982 35 H 3.846941 4.248518 3.205040 2.928753 1.963857 36 H 5.720263 4.492902 5.606486 5.029797 5.374821 37 H 1.093954 4.370779 2.152487 4.176236 2.734816 38 H 1.091535 3.616150 2.148392 3.882423 2.840992 39 H 4.370372 1.094242 3.034012 2.144731 3.237520 40 H 2.157956 2.910536 1.098989 2.893595 2.156488 41 H 4.458423 2.203948 3.335560 1.097009 2.215016 42 H 2.607695 2.966073 2.182807 2.180996 1.090709 43 H 5.817847 2.580590 4.764072 3.832494 5.004269 44 H 7.413799 4.593121 6.678757 5.759208 6.839109 26 27 28 29 30 26 C 0.000000 27 C 2.518505 0.000000 28 C 2.418573 2.429810 0.000000 29 C 2.846790 1.454999 1.349380 0.000000 30 H 9.621514 11.092895 9.156548 10.271167 0.000000 31 H 8.294765 9.932309 8.815469 9.680132 4.496372 32 H 11.909241 13.858119 11.840878 13.117338 4.184729 33 H 11.127487 12.949071 11.391057 12.465137 3.662606 34 H 5.019181 7.102979 5.303811 6.562511 7.741641 35 H 5.250044 7.698311 6.523687 7.610252 8.633676 36 H 2.028984 2.072263 3.689705 3.306316 11.359294 37 H 5.036487 7.392958 6.453288 7.423188 6.966479 38 H 3.621419 5.805719 5.200098 5.980996 7.595327 39 H 3.338334 4.712676 2.462216 3.811425 7.364045 40 H 4.760506 6.932638 5.241297 6.475085 5.625566 41 H 2.886047 4.922000 3.724789 4.710499 9.295472 42 H 3.273136 5.787829 4.959122 5.891972 8.612128 43 H 3.359432 3.432228 1.084516 2.131401 8.629332 44 H 3.928346 2.187183 2.125629 1.081619 10.695856 31 32 33 34 35 31 H 0.000000 32 H 6.888845 0.000000 33 H 3.693815 4.106925 0.000000 34 H 8.149875 8.481293 9.360172 0.000000 35 H 7.883528 8.944577 9.286813 2.507676 0.000000 36 H 9.534371 13.784223 12.667662 6.938106 6.834282 37 H 4.773683 8.210942 7.041240 4.631116 3.460330 38 H 5.210170 9.540320 8.106351 5.031059 4.262522 39 H 7.653876 9.584520 9.648203 3.183543 4.883210 40 H 5.238322 7.187194 6.937026 2.938971 3.376653 41 H 8.829300 10.699062 10.867857 2.569141 3.211730 42 H 7.213576 9.857831 9.431565 3.239462 2.184354 43 H 8.814652 11.348068 11.138682 5.151059 6.734794 44 H 10.353970 13.694022 13.089558 7.352262 8.582650 36 37 38 39 40 36 H 0.000000 37 H 6.428433 0.000000 38 H 4.828341 1.793909 0.000000 39 H 5.284429 5.169715 4.555610 0.000000 40 H 6.648358 2.539916 3.057227 3.261601 0.000000 41 H 4.590046 4.853802 4.406160 2.817252 3.937749 42 H 4.787617 2.708954 2.538051 3.940352 3.031613 43 H 4.770952 6.763303 5.697344 2.100120 5.171249 44 H 4.219721 8.400033 6.968541 4.472479 7.306917 41 42 43 44 41 H 0.000000 42 H 2.394080 0.000000 43 H 4.048542 5.422314 0.000000 44 H 5.630565 6.932304 2.488217 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.414273 -0.730826 0.633164 2 15 0 -1.412322 -1.283523 -1.365381 3 15 0 -5.810186 0.642570 0.695865 4 8 0 -1.946807 -0.541636 0.065009 5 8 0 -4.231603 0.617411 0.203292 6 8 0 0.151231 -1.336277 -1.111547 7 8 0 -3.212280 -0.604650 2.200379 8 8 0 -1.809426 -2.804817 -1.132416 9 8 0 -6.534409 -0.369173 -0.288281 10 8 0 -6.354292 2.044098 0.177451 11 8 0 2.572385 3.324206 0.541307 12 8 0 1.411592 2.889623 -1.780421 13 8 0 2.210490 0.153309 0.331832 14 8 0 -4.128036 -1.935331 0.100145 15 8 0 -1.902049 -0.555243 -2.548260 16 8 0 -5.854517 0.401729 2.163328 17 8 0 4.606825 0.052624 -1.484636 18 8 0 7.886302 -1.932843 1.002527 19 7 0 4.511174 0.317158 0.805177 20 7 0 6.221813 -0.918155 -0.193283 21 6 0 1.038906 -0.354292 -1.707851 22 6 0 3.233330 1.040725 0.741924 23 6 0 1.417580 0.724161 -0.711197 24 6 0 3.188645 2.277835 -0.184268 25 6 0 2.270446 1.833680 -1.349884 26 6 0 5.076617 -0.172675 -0.377405 27 6 0 6.870899 -1.259379 1.016329 28 6 0 5.065637 0.008972 2.034311 29 6 0 6.188017 -0.724844 2.184647 30 1 0 -4.066338 -0.325404 2.615347 31 1 0 -2.750329 -2.879099 -0.843572 32 1 0 -6.412791 2.687578 0.904189 33 1 0 -6.003743 -1.195665 -0.368575 34 1 0 1.945055 3.738672 -0.082696 35 1 0 1.813191 3.318298 -2.551367 36 1 0 6.645683 -1.273119 -1.043613 37 1 0 0.555362 0.094804 -2.580338 38 1 0 1.929307 -0.908218 -2.010835 39 1 0 3.044460 1.388551 1.762077 40 1 0 0.513276 1.179979 -0.284299 41 1 0 4.189755 2.569771 -0.524827 42 1 0 2.869158 1.443753 -2.173987 43 1 0 4.527137 0.412848 2.884652 44 1 0 6.597907 -0.938416 3.162541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2928931 0.0525836 0.0513459 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3706.6856129442 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) SCF Done: E(RB+HF-LYP) = -2614.17442553 A.U. after 8 cycles Convg = 0.7151D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000057231 RMS 0.000012833 Step number 62 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.17D+00 RLast= 1.56D-02 DXMaxT set to 7.19D-02 Eigenvalues --- 0.00120 0.00153 0.00272 0.00331 0.00367 Eigenvalues --- 0.00493 0.00505 0.00766 0.00874 0.01203 Eigenvalues --- 0.01417 0.01525 0.01733 0.02420 0.02612 Eigenvalues --- 0.02619 0.02667 0.02794 0.02848 0.03366 Eigenvalues --- 0.03407 0.03720 0.04249 0.04261 0.04695 Eigenvalues --- 0.05163 0.05261 0.05285 0.05368 0.05613 Eigenvalues --- 0.05706 0.05821 0.06055 0.06630 0.06661 Eigenvalues --- 0.06992 0.07779 0.08373 0.08880 0.11231 Eigenvalues --- 0.12132 0.13499 0.14147 0.14385 0.14724 Eigenvalues --- 0.14801 0.15443 0.15673 0.15767 0.15958 Eigenvalues --- 0.16009 0.16051 0.16071 0.16176 0.16332 Eigenvalues --- 0.16451 0.17049 0.17289 0.17533 0.17604 Eigenvalues --- 0.18645 0.18782 0.19130 0.20780 0.21316 Eigenvalues --- 0.21610 0.21813 0.22173 0.22412 0.22795 Eigenvalues --- 0.23285 0.23621 0.23767 0.24787 0.24962 Eigenvalues --- 0.25242 0.25945 0.27160 0.28287 0.28705 Eigenvalues --- 0.30779 0.32132 0.33724 0.33852 0.34165 Eigenvalues --- 0.34332 0.34469 0.34906 0.36302 0.37306 Eigenvalues --- 0.38571 0.41106 0.42627 0.46451 0.46708 Eigenvalues --- 0.48289 0.48500 0.49099 0.51102 0.51272 Eigenvalues --- 0.51593 0.52923 0.53664 0.55346 0.58807 Eigenvalues --- 0.60841 0.61420 0.61572 0.63058 0.67464 Eigenvalues --- 0.74952 0.77619 0.78319 0.80213 0.88609 Eigenvalues --- 0.90008 0.93249 0.94425 0.95425 0.97314 Eigenvalues --- 0.98255 0.98861 1.00037 1.00774 1.01327 Eigenvalues --- 1.033971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.07984 -0.44570 -1.38961 0.75668 0.27073 DIIS coeff's: -0.39963 0.14602 0.01852 -0.10682 0.02892 DIIS coeff's: 0.02400 0.00066 -0.01710 0.01354 -0.04224 DIIS coeff's: 0.06220 Cosine: 0.512 > 0.500 Length: 1.259 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00870374 RMS(Int)= 0.00001031 Iteration 2 RMS(Cart)= 0.00004593 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99511 -0.00006 0.00005 -0.00004 0.00001 2.99512 R2 3.08816 -0.00001 0.00018 0.00002 0.00020 3.08836 R3 2.99561 -0.00000 0.00005 -0.00002 0.00003 2.99564 R4 2.83106 0.00001 -0.00001 -0.00003 -0.00003 2.83103 R5 3.20813 0.00000 -0.00028 0.00001 -0.00026 3.20787 R6 2.99503 -0.00003 -0.00026 0.00005 -0.00022 2.99481 R7 3.00359 0.00002 -0.00009 0.00012 0.00002 3.00362 R8 2.78337 -0.00002 0.00002 -0.00002 0.00001 2.78338 R9 3.12530 0.00002 -0.00010 -0.00002 -0.00012 3.12518 R10 2.99786 0.00002 0.00012 0.00001 0.00013 2.99799 R11 3.00525 -0.00000 0.00025 -0.00003 0.00023 3.00548 R12 2.81145 -0.00001 -0.00000 -0.00002 -0.00002 2.81143 R13 2.74358 0.00000 0.00004 0.00001 0.00004 2.74362 R14 1.87034 0.00002 -0.00003 0.00005 0.00002 1.87036 R15 1.86524 -0.00003 -0.00006 -0.00002 -0.00009 1.86515 R16 1.86226 -0.00002 0.00010 -0.00009 0.00001 1.86227 R17 1.83764 -0.00002 0.00003 -0.00003 0.00000 1.83765 R18 2.67323 0.00006 -0.00007 0.00012 0.00006 2.67328 R19 1.84643 0.00000 -0.00001 0.00005 0.00004 1.84647 R20 2.69775 0.00001 -0.00009 0.00011 0.00002 2.69777 R21 1.83157 0.00001 0.00007 -0.00002 0.00005 1.83163 R22 2.67374 -0.00002 -0.00020 -0.00003 -0.00023 2.67350 R23 2.70071 0.00001 0.00005 0.00004 0.00008 2.70080 R24 2.31244 0.00002 0.00005 0.00003 0.00008 2.31252 R25 2.30267 0.00000 -0.00001 0.00000 -0.00000 2.30266 R26 2.77760 0.00005 0.00018 0.00014 0.00032 2.77792 R27 2.64438 -0.00005 -0.00004 -0.00008 -0.00012 2.64426 R28 2.61383 0.00001 0.00000 0.00000 0.00000 2.61383 R29 2.60557 -0.00001 -0.00007 0.00000 -0.00007 2.60551 R30 2.67308 0.00001 0.00004 0.00002 0.00006 2.67314 R31 1.91668 -0.00001 -0.00000 -0.00000 -0.00000 1.91667 R32 2.86577 0.00000 0.00006 -0.00002 0.00004 2.86581 R33 2.06727 0.00000 -0.00003 0.00001 -0.00002 2.06725 R34 2.06270 -0.00001 -0.00002 -0.00001 -0.00002 2.06268 R35 2.92161 -0.00001 -0.00001 -0.00008 -0.00010 2.92151 R36 2.06782 -0.00001 -0.00004 -0.00001 -0.00005 2.06777 R37 2.90694 0.00001 0.00007 0.00002 0.00009 2.90703 R38 2.07679 0.00001 -0.00006 0.00002 -0.00003 2.07675 R39 2.92696 -0.00003 0.00003 -0.00000 0.00003 2.92698 R40 2.07305 0.00001 0.00009 -0.00005 0.00003 2.07308 R41 2.06114 0.00001 0.00004 -0.00007 -0.00003 2.06111 R42 2.74955 -0.00003 -0.00002 -0.00004 -0.00006 2.74949 R43 2.54996 0.00001 0.00001 0.00001 0.00002 2.54998 R44 2.04944 -0.00001 -0.00000 -0.00000 -0.00001 2.04943 R45 2.04396 -0.00001 -0.00001 0.00001 -0.00001 2.04396 A1 1.84450 -0.00000 -0.00005 -0.00006 -0.00011 1.84438 A2 1.79971 0.00002 -0.00005 0.00004 -0.00000 1.79971 A3 1.99276 0.00001 0.00021 -0.00005 0.00016 1.99292 A4 1.83188 -0.00002 -0.00021 0.00011 -0.00010 1.83177 A5 1.90863 0.00000 -0.00002 -0.00010 -0.00012 1.90851 A6 2.06741 -0.00001 0.00008 0.00006 0.00014 2.06756 A7 1.76216 0.00001 -0.00039 0.00012 -0.00027 1.76189 A8 1.78863 0.00001 -0.00001 -0.00005 -0.00007 1.78856 A9 1.93467 -0.00001 0.00025 -0.00006 0.00019 1.93486 A10 1.76312 -0.00002 0.00030 0.00004 0.00034 1.76346 A11 2.06359 0.00001 0.00004 -0.00005 -0.00002 2.06358 A12 2.10354 0.00001 -0.00023 0.00003 -0.00020 2.10334 A13 1.81448 0.00001 0.00015 -0.00001 0.00013 1.81461 A14 1.81614 0.00001 0.00003 0.00003 0.00006 1.81620 A15 1.89626 -0.00001 0.00008 -0.00004 0.00004 1.89631 A16 1.77586 -0.00001 -0.00022 0.00002 -0.00020 1.77566 A17 2.08870 0.00001 -0.00012 0.00003 -0.00008 2.08861 A18 2.04205 0.00000 0.00010 -0.00003 0.00007 2.04213 A19 2.14286 0.00002 -0.00017 -0.00008 -0.00025 2.14261 A20 1.99500 -0.00002 0.00010 -0.00005 0.00005 1.99505 A21 2.11167 -0.00000 0.00023 -0.00005 0.00018 2.11185 A22 1.90394 -0.00001 0.00010 -0.00008 0.00002 1.90395 A23 1.93166 -0.00001 -0.00013 0.00004 -0.00009 1.93157 A24 1.91728 0.00001 0.00001 0.00010 0.00011 1.91739 A25 1.93920 0.00001 -0.00013 0.00015 0.00002 1.93923 A26 1.83993 -0.00004 0.00004 -0.00003 0.00000 1.83993 A27 1.89416 -0.00001 0.00005 -0.00017 -0.00011 1.89404 A28 1.94130 0.00000 0.00029 0.00012 0.00042 1.94173 A29 2.07973 0.00001 0.00021 -0.00003 0.00017 2.07990 A30 2.09027 -0.00000 -0.00010 0.00002 -0.00008 2.09019 A31 2.10715 -0.00000 -0.00006 0.00001 -0.00005 2.10710 A32 2.24687 -0.00000 0.00000 -0.00001 -0.00001 2.24686 A33 2.00906 0.00000 -0.00001 0.00003 0.00001 2.00907 A34 2.02721 -0.00000 0.00001 -0.00002 -0.00001 2.02720 A35 1.94308 0.00000 -0.00043 0.00002 -0.00041 1.94267 A36 1.91239 0.00001 -0.00006 0.00005 -0.00000 1.91239 A37 1.84369 -0.00001 0.00046 -0.00012 0.00034 1.84403 A38 1.92046 -0.00001 -0.00007 0.00005 -0.00001 1.92045 A39 1.91731 0.00001 0.00006 -0.00005 0.00000 1.91731 A40 1.92572 0.00000 0.00005 0.00004 0.00009 1.92581 A41 1.90943 0.00001 0.00034 0.00010 0.00043 1.90987 A42 1.88319 -0.00000 0.00004 -0.00003 0.00000 1.88320 A43 1.92283 -0.00000 -0.00020 0.00002 -0.00018 1.92265 A44 2.03176 -0.00000 -0.00006 -0.00006 -0.00012 2.03164 A45 1.84047 -0.00000 -0.00018 -0.00007 -0.00026 1.84021 A46 1.87462 0.00000 0.00004 0.00006 0.00010 1.87472 A47 1.91147 0.00001 0.00014 -0.00006 0.00008 1.91156 A48 1.85825 -0.00001 0.00035 0.00003 0.00039 1.85864 A49 1.91633 -0.00001 -0.00034 0.00006 -0.00028 1.91605 A50 1.95897 -0.00000 -0.00005 -0.00010 -0.00016 1.95882 A51 1.92280 -0.00000 -0.00023 0.00013 -0.00010 1.92270 A52 1.89477 0.00001 0.00014 -0.00006 0.00008 1.89485 A53 1.87255 -0.00001 0.00008 0.00001 0.00008 1.87264 A54 1.91756 -0.00000 -0.00002 0.00007 0.00005 1.91761 A55 1.93900 -0.00000 -0.00003 -0.00020 -0.00023 1.93877 A56 1.81163 0.00001 0.00004 0.00009 0.00013 1.81176 A57 1.95254 -0.00000 -0.00013 -0.00001 -0.00014 1.95240 A58 1.96457 0.00000 0.00008 0.00006 0.00014 1.96471 A59 1.90198 -0.00000 -0.00024 -0.00008 -0.00033 1.90166 A60 1.95142 0.00001 0.00008 0.00003 0.00011 1.95152 A61 1.94636 -0.00001 -0.00021 0.00003 -0.00017 1.94619 A62 1.79573 -0.00001 0.00013 0.00007 0.00021 1.79594 A63 1.93927 0.00000 0.00001 0.00000 0.00002 1.93928 A64 1.92379 0.00001 0.00025 -0.00005 0.00019 1.92399 A65 2.14729 -0.00000 -0.00005 0.00002 -0.00003 2.14727 A66 2.14033 -0.00001 -0.00000 -0.00004 -0.00004 2.14029 A67 1.99547 0.00001 0.00005 0.00001 0.00006 1.99553 A68 2.10136 -0.00000 -0.00002 -0.00000 -0.00002 2.10134 A69 2.21836 0.00000 0.00004 0.00000 0.00005 2.21841 A70 1.96347 -0.00000 -0.00003 -0.00000 -0.00003 1.96344 A71 2.15748 0.00000 0.00004 -0.00001 0.00003 2.15751 A72 1.99845 0.00001 0.00005 -0.00001 0.00004 1.99849 A73 2.12724 -0.00001 -0.00009 0.00002 -0.00007 2.12717 A74 2.09521 -0.00000 -0.00001 -0.00000 -0.00001 2.09521 A75 2.06640 0.00001 0.00002 0.00003 0.00005 2.06645 A76 2.12153 -0.00000 -0.00001 -0.00003 -0.00004 2.12149 D1 -1.75722 -0.00002 -0.00126 0.00003 -0.00122 -1.75844 D2 2.60751 -0.00000 -0.00099 -0.00008 -0.00107 2.60644 D3 0.34110 -0.00002 -0.00120 -0.00016 -0.00136 0.33974 D4 3.14091 0.00001 0.00052 -0.00003 0.00049 3.14140 D5 -1.24683 0.00003 0.00036 0.00004 0.00040 -1.24643 D6 0.98835 0.00000 0.00030 0.00013 0.00043 0.98878 D7 2.72422 0.00000 0.00081 -0.00009 0.00073 2.72494 D8 0.79635 0.00001 0.00096 -0.00007 0.00089 0.79724 D9 -1.33895 0.00003 0.00111 -0.00007 0.00104 -1.33791 D10 -2.70800 0.00000 -0.00080 -0.00011 -0.00091 -2.70891 D11 -0.89248 -0.00001 -0.00059 -0.00005 -0.00065 -0.89313 D12 1.37403 -0.00000 -0.00073 -0.00009 -0.00082 1.37321 D13 -1.74400 -0.00003 -0.00715 -0.00052 -0.00767 -1.75167 D14 2.70330 -0.00004 -0.00711 -0.00050 -0.00761 2.69569 D15 0.36839 -0.00003 -0.00710 -0.00054 -0.00764 0.36076 D16 0.86847 0.00000 0.00229 0.00017 0.00246 0.87093 D17 2.68325 0.00001 0.00196 0.00029 0.00225 2.68550 D18 -1.28908 0.00000 0.00212 0.00028 0.00240 -1.28668 D19 -1.30308 -0.00001 -0.00022 0.00012 -0.00011 -1.30319 D20 3.12701 0.00000 -0.00004 0.00009 0.00004 3.12706 D21 0.93939 0.00000 -0.00023 0.00012 -0.00010 0.93929 D22 0.80456 -0.00002 -0.00164 -0.00022 -0.00186 0.80270 D23 2.68776 -0.00001 -0.00164 -0.00018 -0.00182 2.68594 D24 -1.31411 -0.00002 -0.00179 -0.00018 -0.00197 -1.31608 D25 -1.79658 0.00001 0.00291 0.00058 0.00349 -1.79309 D26 2.60469 0.00000 0.00282 0.00058 0.00339 2.60808 D27 0.29496 0.00000 0.00309 0.00054 0.00363 0.29859 D28 1.74784 -0.00003 0.00717 -0.00045 0.00672 1.75456 D29 -0.38057 -0.00003 0.00758 -0.00057 0.00701 -0.37356 D30 -2.45487 -0.00002 0.00728 -0.00057 0.00671 -2.44816 D31 -2.37276 0.00000 0.00235 0.00068 0.00303 -2.36973 D32 -0.41423 0.00001 0.00242 0.00082 0.00324 -0.41099 D33 1.77123 0.00001 0.00248 0.00081 0.00329 1.77452 D34 -2.61609 -0.00001 -0.00308 -0.00020 -0.00328 -2.61936 D35 1.69390 -0.00000 -0.00314 -0.00025 -0.00339 1.69050 D36 -0.46890 -0.00002 -0.00337 -0.00023 -0.00360 -0.47250 D37 -2.30657 -0.00000 0.00265 0.00044 0.00309 -2.30348 D38 -0.08055 0.00000 0.00283 0.00040 0.00323 -0.07732 D39 1.96100 0.00000 0.00279 0.00046 0.00326 1.96426 D40 2.48529 -0.00000 -0.00277 -0.00073 -0.00351 2.48178 D41 0.36346 -0.00000 -0.00300 -0.00059 -0.00360 0.35986 D42 -1.68447 -0.00000 -0.00319 -0.00057 -0.00376 -1.68823 D43 1.15294 -0.00000 -0.00022 -0.00008 -0.00030 1.15264 D44 -0.98680 -0.00001 -0.00050 -0.00007 -0.00057 -0.98737 D45 -3.06263 -0.00001 -0.00039 -0.00005 -0.00044 -3.06307 D46 -1.87172 -0.00000 -0.00053 -0.00008 -0.00061 -1.87234 D47 2.27172 -0.00000 -0.00081 -0.00006 -0.00088 2.27084 D48 0.19589 -0.00001 -0.00070 -0.00004 -0.00075 0.19514 D49 0.09349 -0.00000 -0.00066 0.00002 -0.00064 0.09285 D50 -3.06276 0.00000 -0.00069 0.00010 -0.00059 -3.06334 D51 3.11699 -0.00001 -0.00034 0.00001 -0.00033 3.11666 D52 -0.03925 -0.00000 -0.00038 0.00010 -0.00028 -0.03953 D53 3.06507 -0.00000 0.00040 -0.00007 0.00033 3.06540 D54 -0.08363 -0.00000 0.00061 -0.00018 0.00043 -0.08320 D55 0.04227 -0.00000 0.00007 -0.00006 0.00000 0.04227 D56 -3.10643 0.00000 0.00027 -0.00017 0.00011 -3.10632 D57 -3.13786 0.00001 0.00052 0.00006 0.00058 -3.13728 D58 0.01832 0.00000 0.00056 -0.00003 0.00053 0.01884 D59 -0.00666 0.00000 -0.00041 0.00008 -0.00032 -0.00699 D60 -3.13367 -0.00000 -0.00037 -0.00000 -0.00038 -3.13405 D61 -3.14116 -0.00000 -0.00045 0.00001 -0.00044 3.14159 D62 0.00249 -0.00000 -0.00036 -0.00007 -0.00043 0.00206 D63 0.01092 0.00000 0.00048 -0.00001 0.00047 0.01139 D64 -3.12862 0.00000 0.00057 -0.00009 0.00048 -3.12814 D65 1.15797 -0.00001 -0.00042 -0.00001 -0.00043 1.15754 D66 -3.06519 -0.00001 0.00008 -0.00007 0.00001 -3.06518 D67 -0.95154 -0.00000 0.00006 -0.00013 -0.00007 -0.95160 D68 -3.00149 -0.00000 -0.00082 0.00011 -0.00072 -3.00221 D69 -0.94147 -0.00001 -0.00032 0.00004 -0.00028 -0.94174 D70 1.17219 -0.00000 -0.00034 -0.00001 -0.00035 1.17183 D71 -0.87804 -0.00000 -0.00076 0.00015 -0.00061 -0.87865 D72 1.18198 -0.00000 -0.00026 0.00009 -0.00017 1.18181 D73 -2.98755 0.00000 -0.00028 0.00004 -0.00025 -2.98780 D74 1.79988 -0.00001 -0.00145 0.00007 -0.00139 1.79849 D75 -0.22982 -0.00000 -0.00148 -0.00006 -0.00154 -0.23136 D76 -2.35253 -0.00001 -0.00152 -0.00018 -0.00171 -2.35424 D77 -2.32992 0.00000 -0.00102 0.00012 -0.00090 -2.33082 D78 1.92357 0.00000 -0.00105 -0.00000 -0.00105 1.92252 D79 -0.19915 -0.00001 -0.00109 -0.00013 -0.00122 -0.20036 D80 -0.27271 -0.00000 -0.00126 0.00003 -0.00123 -0.27394 D81 -2.30241 0.00000 -0.00128 -0.00009 -0.00138 -2.30379 D82 1.85806 -0.00001 -0.00133 -0.00022 -0.00155 1.85652 D83 -2.55876 0.00000 0.00187 0.00051 0.00238 -2.55638 D84 -0.48540 0.00000 0.00192 0.00055 0.00247 -0.48294 D85 1.57299 0.00001 0.00229 0.00053 0.00282 1.57581 D86 1.63311 -0.00001 0.00150 0.00062 0.00212 1.63524 D87 -2.57671 -0.00000 0.00155 0.00065 0.00221 -2.57451 D88 -0.51831 0.00000 0.00192 0.00063 0.00256 -0.51576 D89 -0.49658 -0.00000 0.00174 0.00056 0.00230 -0.49428 D90 1.57678 -0.00000 0.00178 0.00060 0.00238 1.57916 D91 -2.64800 0.00001 0.00215 0.00058 0.00273 -2.64527 D92 0.46419 -0.00000 -0.00055 -0.00039 -0.00094 0.46324 D93 -1.57431 0.00000 -0.00038 -0.00035 -0.00073 -1.57504 D94 2.63961 0.00000 -0.00058 -0.00037 -0.00095 2.63866 D95 2.46199 -0.00001 -0.00045 -0.00031 -0.00076 2.46123 D96 0.42349 0.00000 -0.00028 -0.00027 -0.00055 0.42295 D97 -1.64577 -0.00000 -0.00048 -0.00029 -0.00077 -1.64654 D98 -1.70653 0.00000 -0.00055 -0.00023 -0.00078 -1.70731 D99 2.53816 0.00001 -0.00038 -0.00019 -0.00056 2.53759 D100 0.46889 0.00000 -0.00058 -0.00021 -0.00078 0.46811 D101 3.14084 0.00000 0.00009 0.00002 0.00010 3.14094 D102 -0.00959 0.00000 0.00006 0.00003 0.00010 -0.00949 D103 -0.00297 -0.00000 -0.00001 0.00010 0.00009 -0.00288 D104 3.12978 -0.00000 -0.00003 0.00012 0.00009 3.12987 D105 -0.01907 0.00000 0.00014 -0.00004 0.00010 -0.01898 D106 3.13164 0.00000 0.00016 -0.00006 0.00010 3.13174 D107 3.13014 0.00000 -0.00008 0.00007 -0.00002 3.13012 D108 -0.00233 -0.00000 -0.00006 0.00005 -0.00001 -0.00235 Item Value Threshold Converged? Maximum Force 0.000057 0.002500 YES RMS Force 0.000013 0.001667 YES Maximum Displacement 0.032345 0.010000 NO RMS Displacement 0.008694 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.881954 0.000000 3 P 2.762422 5.225320 0.000000 4 O 1.584952 1.697531 4.089705 0.000000 5 O 1.634291 3.745076 1.653774 2.565677 0.000000 6 O 4.015075 1.584787 6.535838 2.532801 4.974995 7 O 1.585226 4.051080 3.250601 2.482999 2.553583 8 O 3.161206 1.589446 5.589854 2.563944 4.401278 9 O 3.273717 5.314341 1.586469 4.604890 2.553153 10 O 4.068595 6.155172 1.590429 5.111280 2.557816 11 O 7.253334 6.390385 8.827402 5.983291 7.353088 12 O 6.509979 5.059620 7.971638 5.154201 6.411590 13 O 5.713301 4.254010 8.054782 4.233073 6.470161 14 O 1.498114 3.153517 3.135505 2.588829 2.556888 15 O 3.526352 1.472903 5.218854 2.613744 3.791734 16 O 3.095026 5.918156 1.487746 4.534486 2.553818 17 O 8.336235 6.160224 10.663494 6.763164 9.019915 18 O 11.377995 9.613211 13.949493 9.980581 12.417232 19 N 8.009687 6.509249 10.341938 6.566988 8.781749 20 N 9.679666 7.727468 12.173155 8.186124 10.579885 21 C 5.048756 2.643777 7.330228 3.481592 5.693567 22 C 6.896904 5.609713 9.069824 5.471664 7.512090 23 C 5.232974 3.534184 7.374217 3.687406 5.733731 24 C 7.318697 5.940974 9.206911 5.877436 7.630609 25 C 6.555842 4.827492 8.432597 5.053152 6.806638 26 C 8.576360 6.653258 10.978548 7.052642 9.367411 27 C 10.315187 8.616028 12.838105 8.904576 11.298877 28 C 8.643227 7.431714 10.994697 7.316683 9.511316 29 C 9.741143 8.407854 12.183811 8.418719 10.704952 30 H 2.125737 4.878981 2.767905 3.323320 2.595362 31 H 2.690991 2.146634 4.914626 2.634263 3.940709 32 H 4.554189 6.775615 2.142223 5.572719 3.086296 33 H 2.815207 4.699104 2.133121 4.132084 2.598513 34 H 7.033552 6.180903 8.408370 5.801040 6.946120 35 H 7.350834 5.747849 8.720240 6.000643 7.183440 36 H 10.215900 8.056972 12.725799 8.696556 11.114113 37 H 5.175222 2.690973 7.181719 3.699002 5.564214 38 H 5.966769 3.422445 8.346714 4.415219 6.724703 39 H 6.912729 6.072290 8.973388 5.631178 7.502152 40 H 4.476869 3.313661 6.434368 3.035291 4.815459 41 H 8.385749 6.853851 10.274897 6.918273 8.691768 42 H 7.225268 5.140053 9.184721 5.677425 7.541701 43 H 8.354203 7.503432 10.592219 7.140805 9.182192 44 H 10.345012 9.209760 12.768123 9.108853 11.349592 6 7 8 9 10 6 O 0.000000 7 O 4.776277 0.000000 8 O 2.450002 4.231503 0.000000 9 O 6.805840 4.157470 5.384755 0.000000 10 O 7.443471 4.580407 6.775439 2.464339 0.000000 11 O 5.506532 7.215265 7.725242 9.883735 9.049473 12 O 4.460599 7.047177 6.577256 8.727308 8.066525 13 O 2.922278 5.800780 5.204611 8.792332 8.781959 14 O 4.487908 2.649697 2.766526 2.897709 4.560698 15 O 2.624794 4.926093 2.659521 5.157764 5.832807 16 O 7.057392 2.827256 6.124511 2.658358 2.625198 17 O 4.675388 8.678461 7.022723 11.213258 11.268728 18 O 8.036357 11.256448 9.958768 14.568011 14.818162 19 N 5.038751 7.922385 7.310428 11.132532 11.033887 20 N 6.148741 9.751196 8.295065 12.771991 12.933574 21 C 1.451862 5.785709 3.799853 7.707539 8.001315 22 C 4.310151 6.832684 6.616450 9.937500 9.672737 23 C 2.451087 5.642355 4.803303 8.046742 7.942431 24 C 4.810699 7.436811 7.194350 10.092455 9.570501 25 C 3.820304 6.988472 6.182660 9.147443 8.773422 26 C 5.108944 8.705018 7.403994 11.617763 11.665755 27 C 7.044848 10.189806 9.069305 13.505388 13.668335 28 C 5.986454 8.325884 8.077318 11.852111 11.764898 29 C 6.902731 9.422479 8.903795 12.978896 13.015886 30 H 5.717959 0.989753 5.027423 3.810628 4.098177 31 H 3.297696 3.827934 0.986994 4.577251 6.188424 32 H 7.955971 4.769815 7.450200 3.284094 0.972441 33 H 6.201292 3.839698 4.558554 0.985471 3.303785 34 H 5.479072 7.142600 7.621934 9.442653 8.496021 35 H 5.149791 7.966937 7.257822 9.411834 8.717904 36 H 6.488733 10.409021 8.581392 13.231793 13.476595 37 H 2.090143 6.130646 4.009272 7.465444 7.692873 38 H 2.038284 6.657657 4.279176 8.654506 9.064733 39 H 4.905194 6.609842 7.045038 9.973685 9.575784 40 H 2.672904 4.837133 4.695439 7.227766 6.948257 41 H 5.648059 8.525120 8.078719 11.135955 10.598363 42 H 4.029781 7.779220 6.402842 9.765168 9.545515 43 H 6.178689 7.864235 8.169524 11.555184 11.352626 44 H 7.743228 9.886305 9.624665 13.606190 13.639977 11 12 13 14 15 11 O 0.000000 12 O 2.631806 0.000000 13 O 3.197542 3.547304 0.000000 14 O 8.548421 7.592009 6.687900 0.000000 15 O 6.684896 4.843335 5.071624 3.722842 0.000000 16 O 9.094841 8.649315 8.287372 3.563964 6.223977 17 O 4.353763 4.282846 3.008696 9.095801 6.614121 18 O 7.489560 8.539006 6.085106 12.051757 10.496652 19 N 3.588052 4.786185 2.354981 8.966120 7.287819 20 N 5.644575 6.336407 4.185876 10.405804 8.458871 21 C 4.576854 3.266935 2.406485 5.699504 3.063936 22 C 2.385714 3.619173 1.414757 7.979886 6.305996 23 C 3.109233 2.414822 1.429200 6.212211 4.005121 24 C 1.414641 2.465854 2.395017 8.460975 6.289055 25 C 2.426891 1.427596 2.378527 7.574509 4.955338 26 C 4.398798 4.977449 2.971013 9.387219 7.312352 27 C 6.302170 7.404982 4.918628 11.063283 9.490367 28 C 4.408829 6.016572 3.327957 9.608226 8.358871 29 C 5.671939 7.183006 4.475756 10.605645 9.372714 30 H 7.885615 7.741873 6.712148 2.986688 5.603503 31 H 8.302131 7.179831 5.938047 1.919299 3.003151 32 H 9.038597 8.286473 9.013914 5.218722 6.540135 33 H 9.756440 8.591449 8.362912 2.070369 4.687100 34 H 0.977110 1.971051 3.616467 8.328613 6.274167 35 H 3.181920 0.969256 4.299769 8.370606 5.370132 36 H 6.344101 6.727551 4.858419 10.851965 8.698794 37 H 4.924932 3.032054 3.350297 5.764370 2.539416 38 H 4.983486 3.840868 2.587658 6.495828 3.882092 39 H 2.337011 4.179997 2.065398 8.098031 6.848090 40 H 3.087917 2.442094 2.076888 5.615085 3.740797 41 H 2.078749 3.066000 3.239244 9.491728 7.139646 42 H 3.316134 2.090314 2.896296 8.100054 5.183402 43 H 4.217647 6.132100 3.457490 9.409822 8.476102 44 H 6.422360 8.122745 5.335060 11.213213 10.246978 16 17 18 19 20 16 O 0.000000 17 O 11.092509 0.000000 18 O 14.000012 4.569785 0.000000 19 N 10.473625 2.306990 4.061169 0.000000 20 N 12.386564 2.284317 2.286947 2.334319 0.000000 21 C 7.946497 3.591417 7.527055 4.335622 5.423976 22 C 9.241683 2.796700 5.528336 1.470012 3.693836 23 C 7.838549 3.346913 7.198997 3.468607 5.102010 24 C 9.551752 2.942632 6.419132 2.563660 4.406290 25 C 8.982239 2.940118 7.158776 3.458633 4.951345 26 C 11.249667 1.223734 3.591177 1.399280 1.378775 27 C 12.900096 3.619715 1.218516 2.845785 1.414563 28 C 10.951160 3.548953 3.576501 1.383179 2.675477 29 C 12.116373 4.070401 2.396004 2.408458 2.385990 30 H 1.982193 9.611423 12.183918 8.811498 10.695531 31 H 5.427279 7.937944 10.832673 8.106577 9.201620 32 H 2.669443 11.584202 15.037427 11.192321 13.192946 33 H 2.998237 10.739609 13.980517 10.698018 12.231502 34 H 8.801073 4.758491 8.285364 4.367960 6.323951 35 H 9.477130 4.428453 8.779013 5.248059 6.552580 36 H 13.021137 2.471611 2.482147 3.240809 1.014259 37 H 7.982696 4.190497 8.402754 5.208747 6.226165 38 H 8.932313 2.884769 6.747627 4.007600 4.654615 39 H 8.990478 3.842890 5.920279 2.052927 4.386218 40 H 6.881013 4.410274 8.106330 4.233614 6.082195 41 H 10.643737 2.728354 6.022278 2.635490 4.050610 42 H 9.809149 2.329888 6.830482 3.583342 4.553796 43 H 10.434956 4.384814 4.508696 2.081761 3.757226 44 H 12.587985 5.151955 2.704596 3.389414 3.376896 21 22 23 24 25 21 C 0.000000 22 C 3.571625 0.000000 23 C 1.516523 2.347342 0.000000 24 C 3.723811 1.545999 2.414416 0.000000 25 C 2.536072 2.435581 1.538334 1.548893 0.000000 26 C 4.250157 2.474675 3.780389 3.099858 3.583429 27 C 6.496043 4.312717 6.053628 5.245135 6.026809 28 C 5.507093 2.468314 4.621542 3.686520 4.753153 29 C 6.462704 3.732291 5.765462 4.860168 5.863544 30 H 6.695651 7.682857 6.513762 8.225235 7.798188 31 H 4.634212 7.334351 5.516292 7.899812 6.908405 32 H 8.463534 9.802294 8.240324 9.688857 9.022480 33 H 7.219004 9.582183 7.680946 9.841544 8.873252 34 H 4.495505 3.100489 3.123035 1.921208 2.310309 35 H 3.849371 4.247606 3.205530 2.927288 1.963810 36 H 5.714187 4.493106 5.604417 5.030093 5.373932 37 H 1.093944 4.370190 2.152490 4.176049 2.734794 38 H 1.091523 3.614084 2.148403 3.880887 2.840796 39 H 4.370930 1.094214 3.035488 2.144744 3.238128 40 H 2.157889 2.912361 1.098971 2.895177 2.156571 41 H 4.457378 2.203815 3.335699 1.097027 2.215139 42 H 2.606878 2.966689 2.182848 2.181140 1.090695 43 H 5.817171 2.580618 4.764934 3.832038 5.004229 44 H 7.411528 4.593199 6.678868 5.758767 6.838700 26 27 28 29 30 26 C 0.000000 27 C 2.518494 0.000000 28 C 2.418482 2.429788 0.000000 29 C 2.846737 1.454969 1.349392 0.000000 30 H 9.636560 11.110801 9.182126 10.294599 0.000000 31 H 8.291123 9.930106 8.821930 9.683821 4.496383 32 H 11.917801 13.869292 11.857851 13.132900 4.184503 33 H 11.130210 12.954608 11.405546 12.477186 3.662671 34 H 5.019485 7.103185 5.303536 6.562442 7.768250 35 H 5.249710 7.697362 6.522316 7.608929 8.650608 36 H 2.028960 2.072280 3.689642 3.306285 11.369903 37 H 5.031444 7.388481 6.451365 7.420336 6.970362 38 H 3.614693 5.799707 5.196199 5.976286 7.600102 39 H 3.338313 4.712486 2.461937 3.811158 7.394642 40 H 4.759929 6.933201 5.243389 6.476779 5.642592 41 H 2.887003 4.921714 3.723809 4.709615 9.320087 42 H 3.272838 5.787374 4.959032 5.891710 8.625922 43 H 3.359362 3.432177 1.084512 2.131367 8.659972 44 H 3.928289 2.187185 2.125612 1.081615 10.721628 31 32 33 34 35 31 H 0.000000 32 H 6.889931 0.000000 33 H 3.695875 4.107269 0.000000 34 H 8.158968 8.502069 9.376296 0.000000 35 H 7.888335 8.956319 9.294258 2.505222 0.000000 36 H 9.524690 13.789245 12.664469 6.938619 6.834081 37 H 4.771022 8.211437 7.039354 4.631503 3.463759 38 H 5.206800 9.541442 8.105210 5.029939 4.265225 39 H 7.666607 9.605362 9.668461 3.183005 4.882239 40 H 5.246999 7.196070 6.948040 2.938607 3.376209 41 H 8.834008 10.716851 10.879418 2.570256 3.210475 42 H 7.212966 9.865290 9.434038 3.239080 2.184793 43 H 8.825978 11.368944 11.158698 5.150551 6.733243 44 H 10.359772 13.711659 13.104428 7.352065 8.581102 36 37 38 39 40 36 H 0.000000 37 H 6.421742 0.000000 38 H 4.820602 1.793948 0.000000 39 H 5.284349 5.170754 4.554554 0.000000 40 H 6.647125 2.539692 3.057180 3.265377 0.000000 41 H 4.590924 4.853002 4.403981 2.816625 3.939124 42 H 4.786941 2.707353 2.537647 3.941128 3.031218 43 H 4.770887 6.762854 5.694745 2.099787 5.174416 44 H 4.219724 8.397676 6.964266 4.472107 7.309072 41 42 43 44 41 H 0.000000 42 H 2.394267 0.000000 43 H 4.047203 5.422449 0.000000 44 H 5.629361 6.932045 2.488120 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.421283 -0.735620 0.628175 2 15 0 -1.410987 -1.270552 -1.366373 3 15 0 -5.818564 0.635402 0.693864 4 8 0 -1.951851 -0.540025 0.067297 5 8 0 -4.238310 0.615562 0.206654 6 8 0 0.151639 -1.321599 -1.107248 7 8 0 -3.225456 -0.622464 2.197183 8 8 0 -1.806022 -2.794217 -1.145617 9 8 0 -6.538768 -0.368581 -0.301229 10 8 0 -6.362127 2.040820 0.185135 11 8 0 2.587671 3.326263 0.561592 12 8 0 1.418846 2.905330 -1.758551 13 8 0 2.214294 0.158325 0.340159 14 8 0 -4.131957 -1.936075 0.082100 15 8 0 -1.898045 -0.535053 -2.545888 16 8 0 -5.867905 0.382218 2.159078 17 8 0 4.603758 0.054997 -1.485227 18 8 0 7.886145 -1.950376 0.982029 19 7 0 4.517690 0.311387 0.805856 20 7 0 6.220706 -0.925404 -0.203665 21 6 0 1.040554 -0.339117 -1.700932 22 6 0 3.242063 1.039823 0.750268 23 6 0 1.421978 0.734728 -0.700325 24 6 0 3.198754 2.281164 -0.170226 25 6 0 2.276282 1.845179 -1.335571 26 6 0 5.077123 -0.175783 -0.380604 27 6 0 6.873073 -1.273575 1.002230 28 6 0 5.075726 -0.003314 2.031720 29 6 0 6.196247 -0.741376 2.175092 30 1 0 -4.081594 -0.348320 2.611290 31 1 0 -2.748392 -2.872362 -0.862792 32 1 0 -6.420749 2.679169 0.916377 33 1 0 -6.006470 -1.193370 -0.388027 34 1 0 1.957945 3.743647 -0.058070 35 1 0 1.821018 3.338772 -2.526564 36 1 0 6.640035 -1.278785 -1.056899 37 1 0 0.556826 0.114262 -2.571086 38 1 0 1.929734 -0.893293 -2.006988 39 1 0 3.058257 1.383710 1.772649 40 1 0 0.518793 1.190429 -0.270988 41 1 0 4.199967 2.571609 -0.511814 42 1 0 2.871596 1.457898 -2.163357 43 1 0 4.541713 0.398962 2.885636 44 1 0 6.608970 -0.960064 3.150657 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2932931 0.0524971 0.0512364 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3705.6937727858 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17442181 A.U. after 10 cycles Convg = 0.3605D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000074842 RMS 0.000015596 Step number 63 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-6.01D+01 RLast= 2.47D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00102 0.00153 0.00295 0.00337 0.00371 Eigenvalues --- 0.00465 0.00498 0.00766 0.00880 0.01200 Eigenvalues --- 0.01407 0.01461 0.01756 0.02419 0.02614 Eigenvalues --- 0.02619 0.02667 0.02799 0.02857 0.03381 Eigenvalues --- 0.03425 0.03718 0.04251 0.04271 0.04684 Eigenvalues --- 0.05158 0.05275 0.05298 0.05383 0.05658 Eigenvalues --- 0.05708 0.05822 0.06041 0.06522 0.06699 Eigenvalues --- 0.07013 0.07772 0.08368 0.08879 0.11209 Eigenvalues --- 0.12122 0.13472 0.14164 0.14381 0.14731 Eigenvalues --- 0.14806 0.15458 0.15684 0.15778 0.15940 Eigenvalues --- 0.16001 0.16020 0.16090 0.16183 0.16350 Eigenvalues --- 0.16448 0.17085 0.17313 0.17533 0.17608 Eigenvalues --- 0.18555 0.18859 0.19127 0.20799 0.21354 Eigenvalues --- 0.21644 0.21791 0.22137 0.22411 0.22869 Eigenvalues --- 0.23318 0.23565 0.23788 0.24779 0.24961 Eigenvalues --- 0.25239 0.25696 0.27092 0.28323 0.28563 Eigenvalues --- 0.30531 0.32144 0.33718 0.33861 0.34153 Eigenvalues --- 0.34330 0.34459 0.34902 0.36321 0.37251 Eigenvalues --- 0.38544 0.41192 0.42211 0.44943 0.46730 Eigenvalues --- 0.48266 0.48499 0.49043 0.51102 0.51259 Eigenvalues --- 0.51561 0.52502 0.53638 0.55351 0.58864 Eigenvalues --- 0.60830 0.61322 0.61561 0.63368 0.67387 Eigenvalues --- 0.75015 0.77624 0.78302 0.80024 0.89978 Eigenvalues --- 0.90193 0.93246 0.94350 0.95376 0.97318 Eigenvalues --- 0.98655 0.99935 1.00065 1.00967 1.01451 Eigenvalues --- 1.034231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.21364 -0.49553 1.13040 -0.84851 Cosine: 0.974 > 0.500 Length: 0.990 GDIIS step was calculated using 4 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00979353 RMS(Int)= 0.00001280 Iteration 2 RMS(Cart)= 0.00002630 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99512 -0.00005 0.00024 -0.00004 0.00020 2.99532 R2 3.08836 -0.00004 0.00027 -0.00001 0.00026 3.08862 R3 2.99564 -0.00002 -0.00001 -0.00007 -0.00008 2.99556 R4 2.83103 0.00002 -0.00007 0.00001 -0.00006 2.83097 R5 3.20787 0.00000 -0.00002 -0.00017 -0.00019 3.20768 R6 2.99481 0.00002 -0.00007 -0.00001 -0.00008 2.99473 R7 3.00362 0.00005 -0.00002 0.00002 0.00000 3.00362 R8 2.78338 -0.00002 0.00006 -0.00002 0.00004 2.78342 R9 3.12518 0.00004 -0.00035 -0.00003 -0.00038 3.12480 R10 2.99799 -0.00004 0.00010 -0.00003 0.00007 2.99806 R11 3.00548 -0.00007 0.00016 -0.00003 0.00012 3.00560 R12 2.81143 -0.00001 0.00001 0.00000 0.00001 2.81144 R13 2.74362 0.00001 -0.00008 -0.00000 -0.00008 2.74354 R14 1.87036 0.00002 -0.00005 0.00007 0.00002 1.87038 R15 1.86515 -0.00003 0.00001 -0.00003 -0.00002 1.86513 R16 1.86227 -0.00003 0.00002 -0.00006 -0.00004 1.86223 R17 1.83765 -0.00002 0.00006 -0.00004 0.00002 1.83766 R18 2.67328 0.00002 -0.00032 0.00013 -0.00018 2.67310 R19 1.84647 -0.00001 -0.00002 0.00002 -0.00000 1.84647 R20 2.69777 0.00003 -0.00001 0.00010 0.00009 2.69786 R21 1.83163 0.00000 -0.00002 0.00002 0.00000 1.83163 R22 2.67350 -0.00002 -0.00006 -0.00014 -0.00020 2.67330 R23 2.70080 0.00002 -0.00002 0.00005 0.00003 2.70083 R24 2.31252 -0.00000 -0.00001 0.00005 0.00004 2.31256 R25 2.30266 0.00000 -0.00002 0.00001 -0.00001 2.30265 R26 2.77792 0.00002 -0.00006 0.00021 0.00015 2.77807 R27 2.64426 -0.00005 0.00007 -0.00013 -0.00006 2.64419 R28 2.61383 0.00000 -0.00002 0.00001 -0.00001 2.61382 R29 2.60551 0.00000 -0.00002 -0.00002 -0.00004 2.60547 R30 2.67314 -0.00000 0.00002 0.00001 0.00003 2.67317 R31 1.91667 -0.00001 0.00002 -0.00002 0.00001 1.91668 R32 2.86581 -0.00001 0.00009 0.00003 0.00011 2.86592 R33 2.06725 0.00000 0.00001 -0.00000 0.00001 2.06727 R34 2.06268 -0.00000 -0.00003 -0.00002 -0.00004 2.06264 R35 2.92151 0.00001 0.00015 -0.00009 0.00005 2.92157 R36 2.06777 -0.00000 0.00002 -0.00003 -0.00001 2.06776 R37 2.90703 0.00001 0.00003 0.00004 0.00007 2.90710 R38 2.07675 0.00001 0.00001 -0.00002 -0.00001 2.07674 R39 2.92698 -0.00001 0.00034 -0.00011 0.00024 2.92722 R40 2.07308 0.00000 -0.00000 0.00003 0.00003 2.07311 R41 2.06111 0.00001 -0.00000 -0.00001 -0.00001 2.06111 R42 2.74949 -0.00001 0.00007 -0.00005 0.00002 2.74951 R43 2.54998 0.00000 -0.00001 0.00001 0.00000 2.54998 R44 2.04943 -0.00001 0.00003 -0.00002 0.00001 2.04944 R45 2.04396 -0.00000 0.00002 -0.00001 0.00000 2.04396 A1 1.84438 0.00000 -0.00010 -0.00000 -0.00010 1.84428 A2 1.79971 0.00002 0.00004 -0.00005 -0.00001 1.79970 A3 1.99292 -0.00001 -0.00003 0.00002 -0.00001 1.99291 A4 1.83177 -0.00001 0.00005 -0.00009 -0.00004 1.83174 A5 1.90851 0.00001 -0.00014 0.00007 -0.00007 1.90844 A6 2.06756 -0.00001 0.00016 0.00003 0.00020 2.06775 A7 1.76189 -0.00000 0.00014 -0.00004 0.00010 1.76199 A8 1.78856 -0.00001 -0.00002 -0.00003 -0.00004 1.78852 A9 1.93486 0.00001 0.00008 0.00006 0.00013 1.93500 A10 1.76346 -0.00003 -0.00013 0.00004 -0.00009 1.76337 A11 2.06358 0.00002 0.00004 -0.00001 0.00003 2.06361 A12 2.10334 0.00001 -0.00008 -0.00003 -0.00011 2.10322 A13 1.81461 -0.00002 0.00005 0.00007 0.00011 1.81473 A14 1.81620 0.00001 0.00013 0.00006 0.00019 1.81638 A15 1.89631 0.00000 0.00003 0.00001 0.00004 1.89635 A16 1.77566 -0.00000 -0.00018 -0.00014 -0.00032 1.77535 A17 2.08861 0.00001 -0.00003 -0.00004 -0.00008 2.08854 A18 2.04213 -0.00001 0.00002 0.00007 0.00009 2.04222 A19 2.14261 -0.00003 -0.00050 0.00001 -0.00050 2.14211 A20 1.99505 -0.00001 0.00017 -0.00001 0.00016 1.99521 A21 2.11185 0.00003 0.00018 0.00002 0.00020 2.11205 A22 1.90395 -0.00002 0.00012 -0.00013 -0.00001 1.90394 A23 1.93157 -0.00002 -0.00003 -0.00007 -0.00010 1.93147 A24 1.91739 -0.00000 0.00009 -0.00003 0.00007 1.91746 A25 1.93923 0.00001 -0.00007 0.00016 0.00009 1.93931 A26 1.83993 -0.00007 -0.00014 -0.00004 -0.00017 1.83976 A27 1.89404 -0.00000 0.00002 0.00004 0.00006 1.89410 A28 1.94173 -0.00000 0.00029 0.00009 0.00037 1.94210 A29 2.07990 -0.00002 -0.00011 0.00008 -0.00003 2.07987 A30 2.09019 0.00002 0.00009 -0.00008 0.00001 2.09020 A31 2.10710 0.00000 -0.00004 -0.00000 -0.00005 2.10705 A32 2.24686 -0.00000 -0.00001 -0.00002 -0.00003 2.24684 A33 2.00907 0.00000 0.00001 0.00002 0.00002 2.00910 A34 2.02720 0.00000 -0.00000 0.00000 0.00000 2.02720 A35 1.94267 0.00001 0.00043 0.00022 0.00064 1.94331 A36 1.91239 0.00001 -0.00001 -0.00013 -0.00015 1.91224 A37 1.84403 -0.00002 -0.00028 -0.00017 -0.00045 1.84358 A38 1.92045 -0.00001 -0.00005 -0.00006 -0.00011 1.92034 A39 1.91731 0.00002 -0.00015 0.00009 -0.00006 1.91726 A40 1.92581 -0.00000 0.00006 0.00006 0.00012 1.92592 A41 1.90987 -0.00002 0.00001 0.00008 0.00008 1.90995 A42 1.88320 0.00001 0.00005 0.00001 0.00006 1.88326 A43 1.92265 -0.00000 -0.00005 -0.00004 -0.00009 1.92256 A44 2.03164 0.00001 0.00005 -0.00011 -0.00006 2.03158 A45 1.84021 0.00000 0.00003 -0.00011 -0.00008 1.84013 A46 1.87472 -0.00000 -0.00010 0.00017 0.00007 1.87479 A47 1.91156 0.00003 0.00005 0.00009 0.00014 1.91169 A48 1.85864 -0.00000 0.00024 0.00020 0.00044 1.85908 A49 1.91605 -0.00001 -0.00012 -0.00019 -0.00031 1.91573 A50 1.95882 -0.00002 -0.00034 0.00003 -0.00031 1.95850 A51 1.92270 -0.00001 0.00010 -0.00002 0.00009 1.92278 A52 1.89485 0.00002 0.00007 -0.00012 -0.00004 1.89480 A53 1.87264 0.00001 0.00027 -0.00013 0.00014 1.87278 A54 1.91761 -0.00002 0.00002 -0.00008 -0.00006 1.91755 A55 1.93877 -0.00000 0.00008 -0.00008 0.00001 1.93878 A56 1.81176 0.00000 -0.00000 0.00009 0.00009 1.81185 A57 1.95240 0.00000 -0.00012 0.00003 -0.00009 1.95231 A58 1.96471 0.00001 -0.00024 0.00016 -0.00008 1.96463 A59 1.90166 0.00000 0.00002 -0.00010 -0.00008 1.90158 A60 1.95152 -0.00000 -0.00020 0.00006 -0.00014 1.95138 A61 1.94619 -0.00001 -0.00006 -0.00014 -0.00020 1.94600 A62 1.79594 -0.00000 0.00023 -0.00000 0.00022 1.79616 A63 1.93928 -0.00000 0.00010 0.00005 0.00014 1.93943 A64 1.92399 0.00001 -0.00006 0.00014 0.00008 1.92407 A65 2.14727 -0.00001 -0.00005 -0.00001 -0.00006 2.14720 A66 2.14029 0.00000 0.00002 -0.00002 -0.00000 2.14029 A67 1.99553 0.00001 0.00003 0.00003 0.00007 1.99560 A68 2.10134 0.00000 0.00000 -0.00000 0.00000 2.10134 A69 2.21841 0.00000 0.00002 0.00001 0.00002 2.21843 A70 1.96344 -0.00000 -0.00002 -0.00000 -0.00002 1.96342 A71 2.15751 -0.00000 0.00002 -0.00001 0.00002 2.15752 A72 1.99849 0.00000 -0.00004 0.00004 -0.00000 1.99849 A73 2.12717 -0.00000 0.00001 -0.00003 -0.00002 2.12715 A74 2.09521 -0.00000 0.00000 -0.00000 0.00000 2.09521 A75 2.06645 0.00000 -0.00007 0.00005 -0.00003 2.06643 A76 2.12149 -0.00000 0.00007 -0.00004 0.00003 2.12152 D1 -1.75844 -0.00001 0.00030 -0.00039 -0.00009 -1.75853 D2 2.60644 -0.00001 0.00026 -0.00027 -0.00001 2.60643 D3 0.33974 -0.00001 0.00004 -0.00029 -0.00025 0.33949 D4 3.14140 -0.00001 -0.00022 0.00056 0.00034 -3.14145 D5 -1.24643 0.00001 -0.00019 0.00046 0.00027 -1.24615 D6 0.98878 -0.00000 -0.00004 0.00049 0.00045 0.98923 D7 2.72494 0.00000 -0.00066 0.00097 0.00030 2.72525 D8 0.79724 -0.00000 -0.00059 0.00102 0.00044 0.79768 D9 -1.33791 -0.00000 -0.00055 0.00098 0.00042 -1.33748 D10 -2.70891 0.00003 -0.00054 0.00009 -0.00045 -2.70937 D11 -0.89313 -0.00000 -0.00064 0.00011 -0.00053 -0.89366 D12 1.37321 -0.00000 -0.00071 0.00009 -0.00062 1.37259 D13 -1.75167 -0.00004 -0.00074 -0.00145 -0.00220 -1.75387 D14 2.69569 -0.00002 -0.00073 -0.00143 -0.00216 2.69353 D15 0.36076 -0.00002 -0.00052 -0.00142 -0.00194 0.35882 D16 0.87093 0.00000 0.00093 0.00025 0.00118 0.87212 D17 2.68550 -0.00001 0.00104 0.00022 0.00125 2.68675 D18 -1.28668 0.00000 0.00090 0.00022 0.00112 -1.28556 D19 -1.30319 -0.00000 -0.00019 -0.00028 -0.00047 -1.30366 D20 3.12706 0.00000 -0.00006 -0.00016 -0.00022 3.12683 D21 0.93929 -0.00000 -0.00018 -0.00028 -0.00046 0.93882 D22 0.80270 -0.00001 -0.00091 -0.00045 -0.00135 0.80135 D23 2.68594 0.00000 -0.00081 -0.00041 -0.00122 2.68472 D24 -1.31608 -0.00000 -0.00096 -0.00049 -0.00145 -1.31753 D25 -1.79309 -0.00001 0.00368 0.00113 0.00481 -1.78828 D26 2.60808 0.00000 0.00365 0.00108 0.00474 2.61282 D27 0.29859 -0.00000 0.00384 0.00122 0.00505 0.30364 D28 1.75456 -0.00005 -0.00415 -0.00403 -0.00818 1.74638 D29 -0.37356 -0.00005 -0.00436 -0.00400 -0.00837 -0.38193 D30 -2.44816 -0.00004 -0.00427 -0.00391 -0.00818 -2.45634 D31 -2.36973 0.00000 0.00019 0.00048 0.00067 -2.36906 D32 -0.41099 0.00000 0.00034 0.00049 0.00082 -0.41017 D33 1.77452 -0.00000 0.00011 0.00057 0.00068 1.77520 D34 -2.61936 -0.00000 0.00142 -0.00076 0.00066 -2.61870 D35 1.69050 0.00000 0.00125 -0.00073 0.00051 1.69102 D36 -0.47250 -0.00001 0.00152 -0.00086 0.00065 -0.47184 D37 -2.30348 -0.00001 0.00112 0.00145 0.00257 -2.30091 D38 -0.07732 -0.00001 0.00122 0.00138 0.00260 -0.07472 D39 1.96426 -0.00001 0.00111 0.00157 0.00267 1.96694 D40 2.48178 -0.00001 -0.00199 -0.00122 -0.00321 2.47857 D41 0.35986 0.00000 -0.00175 -0.00143 -0.00318 0.35668 D42 -1.68823 -0.00001 -0.00191 -0.00130 -0.00321 -1.69144 D43 1.15264 -0.00000 0.00016 -0.00055 -0.00039 1.15225 D44 -0.98737 -0.00000 0.00005 -0.00055 -0.00050 -0.98787 D45 -3.06307 -0.00001 0.00013 -0.00062 -0.00050 -3.06357 D46 -1.87234 0.00000 0.00076 -0.00054 0.00022 -1.87212 D47 2.27084 -0.00000 0.00065 -0.00054 0.00011 2.27095 D48 0.19514 -0.00001 0.00072 -0.00061 0.00011 0.19525 D49 0.09285 0.00000 0.00032 -0.00013 0.00019 0.09304 D50 -3.06334 0.00000 0.00029 -0.00012 0.00018 -3.06317 D51 3.11666 -0.00000 -0.00027 -0.00015 -0.00042 3.11624 D52 -0.03953 0.00000 -0.00030 -0.00014 -0.00043 -0.03996 D53 3.06540 -0.00001 -0.00038 0.00004 -0.00034 3.06506 D54 -0.08320 -0.00001 -0.00035 -0.00005 -0.00041 -0.08360 D55 0.04227 -0.00000 0.00023 0.00005 0.00028 0.04255 D56 -3.10632 0.00000 0.00025 -0.00004 0.00021 -3.10611 D57 -3.13728 0.00000 0.00016 0.00035 0.00051 -3.13677 D58 0.01884 -0.00000 0.00019 0.00033 0.00052 0.01937 D59 -0.00699 0.00000 -0.00011 -0.00003 -0.00014 -0.00713 D60 -3.13405 0.00000 -0.00008 -0.00004 -0.00013 -3.13417 D61 3.14159 -0.00000 -0.00033 0.00005 -0.00028 3.14131 D62 0.00206 0.00000 -0.00000 -0.00038 -0.00039 0.00167 D63 0.01139 -0.00000 -0.00005 0.00042 0.00038 0.01177 D64 -3.12814 -0.00000 0.00028 -0.00001 0.00027 -3.12787 D65 1.15754 -0.00001 -0.00108 -0.00031 -0.00139 1.15615 D66 -3.06518 -0.00001 -0.00096 0.00002 -0.00094 -3.06612 D67 -0.95160 -0.00001 -0.00102 -0.00012 -0.00115 -0.95275 D68 -3.00221 -0.00001 -0.00084 -0.00038 -0.00122 -3.00343 D69 -0.94174 -0.00000 -0.00072 -0.00005 -0.00077 -0.94252 D70 1.17183 -0.00000 -0.00079 -0.00019 -0.00098 1.17086 D71 -0.87865 -0.00000 -0.00090 -0.00028 -0.00118 -0.87984 D72 1.18181 -0.00000 -0.00078 0.00004 -0.00073 1.18108 D73 -2.98780 -0.00000 -0.00084 -0.00010 -0.00094 -2.98874 D74 1.79849 -0.00000 -0.00002 -0.00087 -0.00088 1.79760 D75 -0.23136 0.00001 -0.00016 -0.00077 -0.00092 -0.23228 D76 -2.35424 -0.00000 0.00019 -0.00103 -0.00084 -2.35507 D77 -2.33082 -0.00002 0.00007 -0.00083 -0.00076 -2.33159 D78 1.92252 -0.00000 -0.00007 -0.00073 -0.00080 1.92172 D79 -0.20036 -0.00001 0.00028 -0.00099 -0.00072 -0.20108 D80 -0.27394 -0.00001 0.00006 -0.00092 -0.00085 -0.27479 D81 -2.30379 0.00001 -0.00008 -0.00081 -0.00089 -2.30468 D82 1.85652 -0.00000 0.00027 -0.00108 -0.00080 1.85571 D83 -2.55638 0.00000 0.00167 0.00086 0.00253 -2.55385 D84 -0.48294 0.00000 0.00156 0.00089 0.00245 -0.48049 D85 1.57581 0.00001 0.00167 0.00107 0.00274 1.57855 D86 1.63524 -0.00001 0.00165 0.00060 0.00225 1.63749 D87 -2.57451 -0.00002 0.00155 0.00063 0.00217 -2.57233 D88 -0.51576 -0.00001 0.00165 0.00081 0.00246 -0.51330 D89 -0.49428 -0.00000 0.00169 0.00068 0.00238 -0.49190 D90 1.57916 -0.00000 0.00159 0.00071 0.00230 1.58146 D91 -2.64527 0.00001 0.00170 0.00089 0.00259 -2.64269 D92 0.46324 -0.00001 -0.00110 -0.00004 -0.00114 0.46211 D93 -1.57504 -0.00001 -0.00116 0.00005 -0.00110 -1.57614 D94 2.63866 -0.00001 -0.00137 -0.00006 -0.00143 2.63723 D95 2.46123 -0.00001 -0.00078 -0.00017 -0.00095 2.46028 D96 0.42295 -0.00001 -0.00084 -0.00008 -0.00092 0.42203 D97 -1.64654 -0.00001 -0.00105 -0.00020 -0.00125 -1.64778 D98 -1.70731 -0.00000 -0.00106 0.00001 -0.00105 -1.70836 D99 2.53759 -0.00000 -0.00111 0.00010 -0.00101 2.53658 D100 0.46811 -0.00000 -0.00132 -0.00002 -0.00134 0.46677 D101 3.14094 0.00000 0.00026 -0.00022 0.00004 3.14098 D102 -0.00949 0.00000 0.00014 -0.00017 -0.00003 -0.00952 D103 -0.00288 -0.00000 -0.00009 0.00025 0.00016 -0.00273 D104 3.12987 -0.00000 -0.00021 0.00030 0.00009 3.12995 D105 -0.01898 0.00000 -0.00002 -0.00012 -0.00013 -0.01911 D106 3.13174 0.00000 0.00011 -0.00017 -0.00006 3.13168 D107 3.13012 -0.00000 -0.00004 -0.00002 -0.00006 3.13006 D108 -0.00235 -0.00000 0.00008 -0.00007 0.00001 -0.00233 Item Value Threshold Converged? Maximum Force 0.000075 0.002500 YES RMS Force 0.000016 0.001667 YES Maximum Displacement 0.036929 0.010000 NO RMS Displacement 0.009800 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.881566 0.000000 3 P 2.762511 5.224938 0.000000 4 O 1.585057 1.697430 4.089708 0.000000 5 O 1.634429 3.744769 1.653573 2.565769 0.000000 6 O 4.015080 1.584745 6.535630 2.532795 4.974839 7 O 1.585182 4.050819 3.250508 2.483037 2.553623 8 O 3.160829 1.589448 5.589896 2.563819 4.401239 9 O 3.274268 5.314438 1.586507 4.605467 2.553136 10 O 4.068866 6.155033 1.590494 5.111415 2.557894 11 O 7.252197 6.387507 8.819207 5.982254 7.345199 12 O 6.514290 5.058028 7.972898 5.158657 6.413314 13 O 5.703582 4.249086 8.040831 4.223254 6.456150 14 O 1.498085 3.152809 3.135865 2.588888 2.556918 15 O 3.525721 1.472922 5.217990 2.613790 3.791145 16 O 3.094912 5.917634 1.487752 4.534357 2.553692 17 O 8.327254 6.153555 10.654088 6.754157 9.010774 18 O 11.361737 9.605529 13.931108 9.965512 12.399970 19 N 7.998697 6.503614 10.326978 6.556298 8.767231 20 N 9.666497 7.720295 12.158642 8.173463 10.565994 21 C 5.050002 2.643848 7.331135 3.482977 5.694703 22 C 6.888637 5.605131 9.056336 5.463562 7.498817 23 C 5.230328 3.530483 7.368172 3.684711 5.727607 24 C 7.315634 5.937584 9.199151 5.874404 7.623079 25 C 6.555883 4.824995 8.429755 5.053248 6.804026 26 C 8.565260 6.646640 10.965735 7.041728 9.355003 27 C 10.300005 8.608756 12.820350 8.890330 11.282066 28 C 8.629893 7.425931 10.976103 7.304136 9.493533 29 C 9.725978 8.401317 12.164109 8.404631 10.686318 30 H 2.125697 4.878680 2.767854 3.323432 2.595524 31 H 2.690971 2.146561 4.914940 2.634589 3.940925 32 H 4.552678 6.772904 2.142347 5.570129 3.084218 33 H 2.815698 4.698561 2.133185 4.132388 2.598075 34 H 7.035186 6.178240 8.403584 5.802630 6.941606 35 H 7.356181 5.746620 8.723989 6.005878 7.187616 36 H 10.202816 8.049333 12.712621 8.683977 11.101529 37 H 5.181489 2.692593 7.188860 3.705773 5.572027 38 H 5.966890 3.424348 8.347633 4.415175 6.725745 39 H 6.904247 6.068393 8.957527 5.623177 7.486668 40 H 4.474831 3.308022 6.426698 3.033422 4.807368 41 H 8.382748 6.850480 10.268177 6.915213 8.685342 42 H 7.225753 5.138441 9.184047 5.677885 7.541293 43 H 8.341271 7.498487 10.572162 7.128882 9.163093 44 H 10.328782 9.203326 12.746345 9.094080 11.329212 6 7 8 9 10 6 O 0.000000 7 O 4.776630 0.000000 8 O 2.449880 4.230920 0.000000 9 O 6.806098 4.157821 5.385592 0.000000 10 O 7.443291 4.580422 6.775789 2.464099 0.000000 11 O 5.508608 7.220026 7.726265 9.874967 9.036052 12 O 4.462086 7.057212 6.576345 8.725150 8.065707 13 O 2.922318 5.791724 5.204358 8.780942 8.765460 14 O 4.487662 2.649788 2.766078 2.898640 4.561157 15 O 2.624798 4.925718 2.659452 5.156917 5.832339 16 O 7.057256 2.827003 6.124094 2.658336 2.625331 17 O 4.668432 8.668855 7.016464 11.205202 11.259424 18 O 8.029248 11.235649 9.952921 14.554131 14.799224 19 N 5.035847 7.910588 7.308497 11.120634 11.016547 20 N 6.141785 9.735208 8.289292 12.760708 12.918718 21 C 1.451818 5.787912 3.799296 7.708193 8.002259 22 C 4.309852 6.825746 6.616240 9.926263 9.655901 23 C 2.451637 5.643029 4.802457 8.040578 7.934314 24 C 4.810946 7.437253 7.193918 10.084796 9.559500 25 C 3.820551 6.992195 6.181546 9.143398 8.768740 26 C 5.103056 8.692489 7.399152 11.607449 11.652175 27 C 7.038614 10.170896 9.064430 13.491851 13.649549 28 C 5.984011 8.310575 8.076200 11.837763 11.743221 29 C 6.898689 9.403975 8.901291 12.963909 12.993780 30 H 5.718288 0.989765 5.026763 3.810752 4.098317 31 H 3.297779 3.827777 0.986983 4.578250 6.189003 32 H 7.952853 4.768209 7.448613 3.284973 0.972450 33 H 6.201117 3.840506 4.558990 0.985448 3.303374 34 H 5.481137 7.151434 7.622392 9.435697 8.486271 35 H 5.150601 7.977665 7.256223 9.411576 8.720605 36 H 6.480319 10.392863 8.573871 13.221495 13.464016 37 H 2.090004 6.138524 4.007522 7.470409 7.700991 38 H 2.037892 6.656607 4.279933 8.656556 9.066349 39 H 4.906744 6.603164 7.046719 9.960734 9.555119 40 H 2.674185 4.841761 4.694097 7.218859 6.937056 41 H 5.647264 8.524959 8.077538 11.129257 10.589058 42 H 4.029140 7.782022 6.401244 9.763457 9.544274 43 H 6.178265 7.849866 8.170403 11.539772 11.328241 44 H 7.739721 9.866137 9.622861 13.589784 13.615263 11 12 13 14 15 11 O 0.000000 12 O 2.631321 0.000000 13 O 3.197089 3.546891 0.000000 14 O 8.547137 7.592944 6.681258 0.000000 15 O 6.675343 4.835762 5.064261 3.721420 0.000000 16 O 9.091707 8.654934 8.274481 3.564102 6.223098 17 O 4.353957 4.282413 3.008368 9.087600 6.609152 18 O 7.490361 8.538780 6.084921 12.039248 10.491702 19 N 3.588409 4.785973 2.355029 8.958311 7.281211 20 N 5.645090 6.336077 4.185762 10.395285 8.453999 21 C 4.577609 3.268009 2.406664 5.699693 3.063800 22 C 2.385786 3.618987 1.414650 7.974222 6.298283 23 C 3.110169 2.414819 1.429217 6.209439 3.997409 24 C 1.414544 2.465882 2.395010 8.458181 6.281499 25 C 2.426869 1.427644 2.378961 7.573214 4.949036 26 C 4.399187 4.977150 2.970867 9.378280 7.306893 27 C 6.302913 7.404775 4.918481 11.051834 9.484963 28 C 4.409448 6.016461 3.327909 9.599342 8.351908 29 C 5.672683 7.182873 4.475650 10.595111 9.366330 30 H 7.889363 7.751875 6.702199 2.986628 5.603036 31 H 8.302765 7.179243 5.936399 1.919058 3.002567 32 H 9.021508 8.283683 8.992866 5.218417 6.537147 33 H 9.749485 8.588779 8.353258 2.071368 4.685131 34 H 0.977110 1.970139 3.615546 8.328556 6.264015 35 H 3.181395 0.969257 4.299883 8.372007 5.364036 36 H 6.344629 6.727173 4.858200 10.840848 8.694650 37 H 4.926170 3.033776 3.350465 5.767149 2.541039 38 H 4.982823 3.841592 2.588301 6.496188 3.886718 39 H 2.337393 4.180066 2.065239 8.092994 6.839657 40 H 3.090606 2.441358 2.076676 5.611992 3.727448 41 H 2.078681 3.066434 3.239440 9.488806 7.133240 42 H 3.315857 2.090218 2.898151 8.099075 5.180237 43 H 4.218244 6.132087 3.457500 9.401964 8.468502 44 H 6.423191 8.122671 5.334959 11.202282 10.240386 16 17 18 19 20 16 O 0.000000 17 O 11.082587 0.000000 18 O 13.978612 4.569792 0.000000 19 N 10.458728 2.306938 4.061190 0.000000 20 N 12.370217 2.284314 2.286956 2.334323 0.000000 21 C 7.947902 3.585146 7.521523 4.332800 5.418298 22 C 9.229840 2.796628 5.528408 1.470091 3.693884 23 C 7.835014 3.344043 7.197145 3.467868 5.099903 24 C 9.547027 2.942872 6.419380 2.563705 4.406468 25 C 8.982213 2.939155 7.158197 3.458421 4.950642 26 C 11.236074 1.223754 3.591155 1.399247 1.378755 27 C 12.880063 3.619720 1.218511 2.845813 1.414579 28 C 10.932028 3.548891 3.576513 1.383174 2.675468 29 C 12.095022 4.070368 2.396021 2.408465 2.385994 30 H 1.981948 9.601818 12.162130 8.798809 10.679072 31 H 5.427172 7.931418 10.825561 8.103554 9.194994 32 H 2.670374 11.570639 15.012523 11.169760 13.172834 33 H 2.998806 10.731416 13.968073 10.687895 12.221016 34 H 8.802261 4.758168 8.285779 4.367968 6.324022 35 H 9.484846 4.428913 8.779519 5.248359 6.552997 36 H 13.005666 2.471620 2.482164 3.240811 1.014262 37 H 7.990528 4.184556 8.397330 5.206329 6.220710 38 H 8.932238 2.876878 6.740527 4.003406 4.647273 39 H 8.976853 3.842827 5.920313 2.052931 4.386227 40 H 6.878199 4.408004 8.105712 4.234265 6.081109 41 H 10.639504 2.729442 6.022720 2.635477 4.051121 42 H 9.810096 2.329692 6.830329 3.583763 4.553619 43 H 10.414967 4.384751 4.508706 2.081759 3.757220 44 H 12.564218 5.151922 2.704598 3.389429 3.376896 21 22 23 24 25 21 C 0.000000 22 C 3.570844 0.000000 23 C 1.516581 2.347565 0.000000 24 C 3.723336 1.546027 2.414759 0.000000 25 C 2.535885 2.435786 1.538371 1.549018 0.000000 26 C 4.245032 2.474694 3.778357 3.100063 3.582802 27 C 6.491036 4.312798 6.051997 5.245366 6.026314 28 C 5.504695 2.468387 4.621222 3.686607 4.753090 29 C 6.459226 3.732365 5.764641 4.860320 5.863313 30 H 6.697898 7.674848 6.513818 8.224988 7.801637 31 H 4.634005 7.333089 5.515057 7.898975 6.907290 32 H 8.461381 9.780661 8.228948 9.673959 9.014725 33 H 7.218906 9.572896 7.675287 9.834984 8.869195 34 H 4.496243 3.100252 3.123471 1.921003 2.309858 35 H 3.849907 4.247817 3.205430 2.927576 1.963892 36 H 5.707501 4.493131 5.601790 5.030334 5.373057 37 H 1.093951 4.369753 2.152468 4.175984 2.734762 38 H 1.091502 3.612327 2.148398 3.879186 2.840145 39 H 4.371483 1.094211 3.036744 2.144821 3.238676 40 H 2.157998 2.913869 1.098965 2.896728 2.156567 41 H 4.456050 2.203790 3.335715 1.097042 2.215206 42 H 2.606038 2.967585 2.182980 2.181308 1.090691 43 H 5.816211 2.580690 4.765439 3.832067 5.004438 44 H 7.408460 4.593283 6.678328 5.758925 6.838568 26 27 28 29 30 26 C 0.000000 27 C 2.518474 0.000000 28 C 2.418416 2.429799 0.000000 29 C 2.846685 1.454979 1.349393 0.000000 30 H 9.623652 11.090958 9.165428 10.274699 0.000000 31 H 8.285561 9.924002 8.819370 9.679822 4.496054 32 H 11.899344 13.844693 11.830292 13.104671 4.183721 33 H 11.120635 12.942633 11.393807 12.464670 3.663358 34 H 5.019423 7.103546 5.303878 6.562887 7.776447 35 H 5.250153 7.697843 6.522654 7.609338 8.661731 36 H 2.028958 2.072298 3.689633 3.306294 11.353526 37 H 5.026726 7.383702 6.449330 7.417168 6.978657 38 H 3.607961 5.793086 5.192314 5.971234 7.599331 39 H 3.338292 4.712522 2.461949 3.811176 7.386313 40 H 4.758898 6.932871 5.244762 6.477577 5.646025 41 H 2.887644 4.922093 3.723667 4.709652 9.319500 42 H 3.272900 5.787353 4.959466 5.891945 8.628797 43 H 3.359306 3.432185 1.084516 2.131361 8.643718 44 H 3.928238 2.187177 2.125630 1.081617 10.699644 31 32 33 34 35 31 H 0.000000 32 H 6.889087 0.000000 33 H 3.696559 4.107665 0.000000 34 H 8.159356 8.489582 9.370542 0.000000 35 H 7.887285 8.957344 9.292829 2.504207 0.000000 36 H 9.516539 13.771621 12.654340 6.938661 6.834550 37 H 4.770491 8.217180 7.042384 4.632826 3.464652 38 H 5.207684 9.539273 8.106545 5.029424 4.265615 39 H 7.667027 9.579450 9.658408 3.183239 4.882515 40 H 5.245219 7.182393 6.940078 2.940391 3.375248 41 H 8.832587 10.703592 10.873460 2.570332 3.211307 42 H 7.211568 9.860880 9.431678 3.238239 2.184578 43 H 8.825258 11.338403 11.146671 5.150983 6.733533 44 H 10.356280 13.680433 13.091050 7.352654 8.581523 36 37 38 39 40 36 H 0.000000 37 H 6.415113 0.000000 38 H 4.812275 1.794009 0.000000 39 H 5.284353 5.171653 4.553823 0.000000 40 H 6.645258 2.539349 3.057263 3.268526 0.000000 41 H 4.591702 4.852112 4.401131 2.816361 3.940377 42 H 4.786544 2.706030 2.536710 3.942062 3.030854 43 H 4.770882 6.762236 5.692309 2.099798 5.176874 44 H 4.219728 8.394892 6.959613 4.472139 7.310302 41 42 43 44 41 H 0.000000 42 H 2.394138 0.000000 43 H 4.046808 5.423080 0.000000 44 H 5.629311 6.932328 2.488132 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.416679 -0.743074 0.622635 2 15 0 -1.409488 -1.260047 -1.379200 3 15 0 -5.810995 0.632380 0.705370 4 8 0 -1.947194 -0.544005 0.062821 5 8 0 -4.231416 0.614382 0.216586 6 8 0 0.153365 -1.316581 -1.122856 7 8 0 -3.219511 -0.647523 2.192601 8 8 0 -1.806763 -2.785318 -1.174098 9 8 0 -6.534584 -0.358653 -0.300252 10 8 0 -6.352140 2.044533 0.212769 11 8 0 2.585268 3.327329 0.569687 12 8 0 1.421560 2.914682 -1.753965 13 8 0 2.207636 0.161024 0.338852 14 8 0 -4.130045 -1.935947 0.063689 15 8 0 -1.896931 -0.511407 -2.550283 16 8 0 -5.859685 0.362826 2.167688 17 8 0 4.600360 0.058078 -1.481740 18 8 0 7.873758 -1.960738 0.986508 19 7 0 4.510376 0.308556 0.809794 20 7 0 6.212983 -0.928813 -0.199716 21 6 0 1.043674 -0.331098 -1.709328 22 6 0 3.236061 1.039401 0.753617 23 6 0 1.420331 0.740082 -0.703982 24 6 0 3.196968 2.283552 -0.163312 25 6 0 2.277189 1.852320 -1.332715 26 6 0 5.071184 -0.176554 -0.376820 27 6 0 6.862055 -1.281898 1.006547 28 6 0 5.065160 -0.010870 2.035906 29 6 0 6.183879 -0.751618 2.179511 30 1 0 -4.074932 -0.376649 2.610353 31 1 0 -2.749187 -2.864868 -0.891884 32 1 0 -6.404660 2.676211 0.950253 33 1 0 -6.003779 -1.183171 -0.397847 34 1 0 1.957473 3.746828 -0.050504 35 1 0 1.825734 3.350421 -2.519625 36 1 0 6.633209 -1.280831 -1.053076 37 1 0 0.563042 0.124621 -2.579983 38 1 0 1.934494 -0.883659 -2.013451 39 1 0 3.050716 1.380529 1.776641 40 1 0 0.515165 1.194554 -0.277539 41 1 0 4.199564 2.573589 -0.501220 42 1 0 2.874357 1.467921 -2.160504 43 1 0 4.530178 0.390036 2.889864 44 1 0 6.594118 -0.973965 3.155298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2922884 0.0526005 0.0513538 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3706.5715339169 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17441948 A.U. after 10 cycles Convg = 0.4642D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000122559 RMS 0.000019738 Step number 64 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.36D+00 RLast= 2.10D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00120 0.00153 0.00248 0.00339 0.00360 Eigenvalues --- 0.00464 0.00492 0.00743 0.00880 0.01198 Eigenvalues --- 0.01360 0.01405 0.01764 0.02418 0.02612 Eigenvalues --- 0.02619 0.02666 0.02800 0.02858 0.03385 Eigenvalues --- 0.03425 0.03718 0.04234 0.04268 0.04670 Eigenvalues --- 0.05149 0.05289 0.05291 0.05373 0.05648 Eigenvalues --- 0.05704 0.05818 0.06033 0.06552 0.06704 Eigenvalues --- 0.07025 0.07767 0.08385 0.08882 0.11227 Eigenvalues --- 0.12113 0.13515 0.14168 0.14414 0.14748 Eigenvalues --- 0.14818 0.15425 0.15691 0.15788 0.15906 Eigenvalues --- 0.15988 0.16014 0.16081 0.16182 0.16357 Eigenvalues --- 0.16477 0.17122 0.17280 0.17539 0.17581 Eigenvalues --- 0.18504 0.18853 0.19129 0.20790 0.21341 Eigenvalues --- 0.21675 0.21846 0.22106 0.22386 0.22816 Eigenvalues --- 0.23310 0.23548 0.23756 0.24767 0.24949 Eigenvalues --- 0.25240 0.25618 0.26842 0.28304 0.28424 Eigenvalues --- 0.30293 0.32079 0.33712 0.33853 0.34153 Eigenvalues --- 0.34331 0.34440 0.34899 0.36321 0.37269 Eigenvalues --- 0.38598 0.40970 0.42058 0.44918 0.46653 Eigenvalues --- 0.48348 0.48498 0.49033 0.51093 0.51254 Eigenvalues --- 0.51555 0.52441 0.53640 0.55350 0.58904 Eigenvalues --- 0.60791 0.61168 0.61550 0.63446 0.67015 Eigenvalues --- 0.75511 0.77608 0.78075 0.79750 0.90044 Eigenvalues --- 0.90553 0.93281 0.94365 0.95370 0.97200 Eigenvalues --- 0.98634 0.99823 1.00276 1.00432 1.01373 Eigenvalues --- 1.033601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.36535 -0.61827 -0.25333 0.50753 -0.43456 DIIS coeff's: 0.41962 0.00136 -0.01629 0.04708 -0.03002 DIIS coeff's: -0.01810 0.01344 0.01689 0.00398 -0.04820 DIIS coeff's: 0.01219 0.04046 -0.00912 Cosine: 0.589 > 0.500 Length: 1.882 GDIIS step was calculated using 18 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00334426 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99532 -0.00008 -0.00023 -0.00001 -0.00024 2.99508 R2 3.08862 -0.00011 -0.00022 -0.00002 -0.00024 3.08838 R3 2.99556 -0.00001 0.00008 -0.00002 0.00006 2.99562 R4 2.83097 0.00002 0.00006 -0.00001 0.00006 2.83103 R5 3.20768 0.00004 0.00014 -0.00001 0.00014 3.20781 R6 2.99473 0.00004 0.00004 0.00004 0.00008 2.99481 R7 3.00362 0.00008 0.00001 0.00007 0.00008 3.00370 R8 2.78342 -0.00003 -0.00004 -0.00001 -0.00004 2.78338 R9 3.12480 0.00012 0.00035 0.00003 0.00038 3.12518 R10 2.99806 -0.00005 -0.00004 -0.00002 -0.00006 2.99800 R11 3.00560 -0.00011 -0.00011 -0.00005 -0.00016 3.00544 R12 2.81144 -0.00002 -0.00002 -0.00001 -0.00003 2.81141 R13 2.74354 0.00001 0.00006 0.00002 0.00007 2.74361 R14 1.87038 0.00003 -0.00003 0.00004 0.00002 1.87040 R15 1.86513 -0.00003 -0.00006 0.00001 -0.00005 1.86508 R16 1.86223 -0.00003 0.00005 -0.00005 -0.00000 1.86222 R17 1.83766 -0.00003 -0.00004 -0.00001 -0.00005 1.83761 R18 2.67310 0.00006 0.00019 0.00007 0.00026 2.67336 R19 1.84647 0.00000 0.00001 0.00002 0.00003 1.84650 R20 2.69786 0.00002 -0.00002 0.00003 0.00001 2.69786 R21 1.83163 0.00000 0.00002 -0.00001 0.00001 1.83164 R22 2.67330 -0.00001 0.00002 -0.00002 -0.00000 2.67330 R23 2.70083 0.00001 -0.00001 0.00002 0.00001 2.70084 R24 2.31256 0.00000 -0.00000 0.00001 0.00001 2.31257 R25 2.30265 0.00000 0.00001 0.00000 0.00001 2.30266 R26 2.77807 0.00004 0.00001 0.00006 0.00007 2.77814 R27 2.64419 -0.00004 -0.00004 -0.00004 -0.00008 2.64412 R28 2.61382 0.00001 0.00001 -0.00000 0.00001 2.61382 R29 2.60547 0.00000 0.00001 0.00001 0.00002 2.60549 R30 2.67317 -0.00001 -0.00001 -0.00000 -0.00001 2.67315 R31 1.91668 -0.00001 -0.00002 -0.00000 -0.00002 1.91666 R32 2.86592 -0.00000 0.00000 0.00000 0.00000 2.86592 R33 2.06727 -0.00000 0.00000 -0.00001 -0.00001 2.06726 R34 2.06264 -0.00001 -0.00002 -0.00001 -0.00003 2.06261 R35 2.92157 -0.00001 -0.00005 -0.00003 -0.00009 2.92148 R36 2.06776 -0.00001 -0.00002 -0.00000 -0.00002 2.06774 R37 2.90710 0.00001 0.00009 -0.00003 0.00006 2.90716 R38 2.07674 0.00001 0.00001 0.00000 0.00001 2.07675 R39 2.92722 -0.00002 -0.00018 -0.00000 -0.00018 2.92704 R40 2.07311 0.00000 0.00002 -0.00003 -0.00001 2.07310 R41 2.06111 0.00001 0.00003 -0.00002 0.00001 2.06112 R42 2.74951 -0.00002 -0.00004 -0.00001 -0.00005 2.74946 R43 2.54998 0.00000 0.00000 0.00001 0.00001 2.54999 R44 2.04944 -0.00001 -0.00002 -0.00000 -0.00002 2.04942 R45 2.04396 -0.00000 -0.00001 0.00000 -0.00001 2.04395 A1 1.84428 -0.00001 0.00005 -0.00006 -0.00001 1.84427 A2 1.79970 0.00002 0.00008 -0.00001 0.00007 1.79977 A3 1.99291 0.00001 0.00005 -0.00000 0.00005 1.99296 A4 1.83174 -0.00000 -0.00002 0.00006 0.00003 1.83177 A5 1.90844 -0.00000 0.00004 0.00003 0.00008 1.90852 A6 2.06775 -0.00002 -0.00018 -0.00002 -0.00020 2.06755 A7 1.76199 0.00000 0.00011 -0.00002 0.00008 1.76208 A8 1.78852 0.00001 0.00013 -0.00005 0.00008 1.78859 A9 1.93500 -0.00000 -0.00015 0.00001 -0.00015 1.93485 A10 1.76337 -0.00002 -0.00017 0.00006 -0.00011 1.76326 A11 2.06361 0.00000 0.00001 -0.00003 -0.00002 2.06359 A12 2.10322 0.00001 0.00010 0.00002 0.00012 2.10335 A13 1.81473 -0.00002 -0.00011 -0.00003 -0.00014 1.81459 A14 1.81638 0.00001 -0.00013 0.00001 -0.00012 1.81626 A15 1.89635 -0.00001 0.00002 -0.00003 -0.00001 1.89634 A16 1.77535 0.00000 0.00017 0.00003 0.00020 1.77554 A17 2.08854 0.00001 0.00006 0.00003 0.00009 2.08863 A18 2.04222 -0.00000 -0.00005 -0.00001 -0.00006 2.04216 A19 2.14211 0.00003 0.00036 -0.00003 0.00033 2.14244 A20 1.99521 -0.00003 -0.00015 -0.00002 -0.00017 1.99504 A21 2.11205 -0.00004 -0.00023 -0.00005 -0.00028 2.11177 A22 1.90394 -0.00001 -0.00008 -0.00003 -0.00011 1.90383 A23 1.93147 -0.00001 0.00009 -0.00011 -0.00002 1.93145 A24 1.91746 0.00002 -0.00004 0.00006 0.00001 1.91747 A25 1.93931 0.00001 -0.00007 0.00009 0.00003 1.93934 A26 1.83976 -0.00004 -0.00007 0.00003 -0.00005 1.83972 A27 1.89410 -0.00001 0.00004 -0.00010 -0.00006 1.89405 A28 1.94210 -0.00000 -0.00015 0.00003 -0.00010 1.94200 A29 2.07987 0.00000 0.00001 -0.00003 -0.00001 2.07986 A30 2.09020 -0.00000 0.00001 0.00001 0.00003 2.09022 A31 2.10705 -0.00000 0.00002 0.00001 0.00004 2.10709 A32 2.24684 -0.00000 0.00000 -0.00001 -0.00001 2.24683 A33 2.00910 0.00000 -0.00001 0.00001 0.00001 2.00910 A34 2.02720 -0.00000 0.00000 -0.00000 0.00000 2.02720 A35 1.94331 0.00001 -0.00001 0.00000 -0.00001 1.94330 A36 1.91224 0.00000 -0.00000 0.00002 0.00002 1.91226 A37 1.84358 -0.00001 -0.00012 0.00000 -0.00011 1.84347 A38 1.92034 -0.00001 0.00003 0.00001 0.00004 1.92038 A39 1.91726 0.00001 0.00009 -0.00007 0.00002 1.91728 A40 1.92592 0.00000 0.00001 0.00002 0.00004 1.92596 A41 1.90995 0.00000 0.00001 0.00000 0.00002 1.90997 A42 1.88326 -0.00000 -0.00000 -0.00001 -0.00001 1.88325 A43 1.92256 -0.00000 -0.00003 0.00005 0.00001 1.92257 A44 2.03158 0.00001 -0.00001 -0.00006 -0.00007 2.03151 A45 1.84013 -0.00001 0.00001 -0.00001 0.00000 1.84013 A46 1.87479 0.00000 0.00002 0.00003 0.00005 1.87485 A47 1.91169 0.00001 -0.00007 -0.00002 -0.00009 1.91160 A48 1.85908 -0.00000 -0.00016 0.00000 -0.00014 1.85894 A49 1.91573 -0.00000 0.00003 0.00005 0.00008 1.91581 A50 1.95850 -0.00000 0.00021 -0.00000 0.00021 1.95871 A51 1.92278 -0.00000 -0.00000 0.00004 0.00004 1.92282 A52 1.89480 0.00000 -0.00002 -0.00007 -0.00009 1.89471 A53 1.87278 -0.00001 -0.00008 -0.00001 -0.00009 1.87269 A54 1.91755 -0.00001 -0.00006 0.00006 0.00001 1.91755 A55 1.93878 0.00000 -0.00003 -0.00008 -0.00011 1.93866 A56 1.81185 0.00001 -0.00000 0.00006 0.00006 1.81191 A57 1.95231 -0.00000 0.00002 -0.00001 0.00001 1.95233 A58 1.96463 0.00000 0.00014 -0.00001 0.00012 1.96476 A59 1.90158 0.00000 0.00006 -0.00007 -0.00002 1.90156 A60 1.95138 -0.00000 0.00002 0.00001 0.00003 1.95141 A61 1.94600 -0.00001 -0.00003 0.00001 -0.00001 1.94598 A62 1.79616 -0.00001 -0.00012 0.00004 -0.00006 1.79610 A63 1.93943 0.00000 -0.00003 0.00001 -0.00003 1.93940 A64 1.92407 0.00001 0.00009 0.00000 0.00009 1.92416 A65 2.14720 0.00000 0.00002 -0.00000 0.00002 2.14723 A66 2.14029 -0.00001 -0.00001 -0.00000 -0.00001 2.14028 A67 1.99560 0.00001 -0.00001 0.00000 -0.00001 1.99559 A68 2.10134 0.00000 -0.00000 0.00000 -0.00000 2.10133 A69 2.21843 -0.00000 -0.00001 -0.00000 -0.00001 2.21842 A70 1.96342 -0.00000 0.00001 0.00000 0.00002 1.96343 A71 2.15752 0.00000 -0.00001 -0.00001 -0.00002 2.15750 A72 1.99849 0.00000 0.00003 -0.00001 0.00002 1.99851 A73 2.12715 -0.00000 -0.00002 0.00002 -0.00000 2.12715 A74 2.09521 -0.00000 -0.00000 0.00000 -0.00000 2.09520 A75 2.06643 0.00001 0.00004 0.00001 0.00005 2.06648 A76 2.12152 -0.00000 -0.00004 -0.00001 -0.00005 2.12147 D1 -1.75853 -0.00001 -0.00004 -0.00035 -0.00039 -1.75892 D2 2.60643 -0.00001 -0.00006 -0.00038 -0.00044 2.60599 D3 0.33949 -0.00001 0.00007 -0.00035 -0.00027 0.33922 D4 -3.14145 -0.00001 -0.00050 -0.00009 -0.00060 3.14114 D5 -1.24615 0.00000 -0.00040 -0.00011 -0.00051 -1.24666 D6 0.98923 -0.00002 -0.00061 -0.00008 -0.00069 0.98854 D7 2.72525 -0.00001 0.00036 -0.00005 0.00032 2.72556 D8 0.79768 -0.00001 0.00029 0.00000 0.00029 0.79797 D9 -1.33748 0.00001 0.00037 -0.00007 0.00030 -1.33718 D10 -2.70937 0.00000 0.00051 -0.00005 0.00046 -2.70890 D11 -0.89366 -0.00002 0.00039 0.00000 0.00040 -0.89326 D12 1.37259 -0.00000 0.00051 0.00000 0.00051 1.37310 D13 -1.75387 -0.00002 0.00335 -0.00046 0.00289 -1.75098 D14 2.69353 -0.00003 0.00323 -0.00041 0.00281 2.69634 D15 0.35882 -0.00002 0.00324 -0.00048 0.00276 0.36158 D16 0.87212 -0.00000 -0.00100 0.00033 -0.00066 0.87145 D17 2.68675 -0.00000 -0.00090 0.00032 -0.00058 2.68617 D18 -1.28556 -0.00001 -0.00097 0.00035 -0.00062 -1.28618 D19 -1.30366 -0.00000 0.00006 -0.00017 -0.00011 -1.30377 D20 3.12683 -0.00001 -0.00004 -0.00019 -0.00024 3.12660 D21 0.93882 -0.00001 0.00008 -0.00017 -0.00009 0.93874 D22 0.80135 -0.00000 0.00117 -0.00012 0.00105 0.80240 D23 2.68472 0.00000 0.00106 -0.00012 0.00095 2.68567 D24 -1.31753 0.00001 0.00120 -0.00008 0.00112 -1.31641 D25 -1.78828 -0.00002 -0.00327 0.00021 -0.00306 -1.79134 D26 2.61282 -0.00000 -0.00316 0.00023 -0.00294 2.60988 D27 0.30364 -0.00002 -0.00336 0.00017 -0.00319 0.30045 D28 1.74638 -0.00003 -0.00203 -0.00025 -0.00228 1.74410 D29 -0.38193 -0.00002 -0.00205 -0.00028 -0.00233 -0.38426 D30 -2.45634 -0.00002 -0.00200 -0.00032 -0.00232 -2.45866 D31 -2.36906 -0.00000 -0.00002 0.00047 0.00044 -2.36862 D32 -0.41017 0.00001 -0.00009 0.00056 0.00047 -0.40970 D33 1.77520 0.00001 0.00002 0.00053 0.00055 1.77575 D34 -2.61870 -0.00000 -0.00035 -0.00021 -0.00055 -2.61925 D35 1.69102 0.00000 -0.00026 -0.00022 -0.00048 1.69054 D36 -0.47184 -0.00000 -0.00037 -0.00024 -0.00061 -0.47245 D37 -2.30091 -0.00002 -0.00081 -0.00006 -0.00087 -2.30177 D38 -0.07472 -0.00001 -0.00081 -0.00014 -0.00095 -0.07567 D39 1.96694 -0.00001 -0.00081 -0.00007 -0.00089 1.96605 D40 2.47857 0.00001 0.00112 -0.00005 0.00107 2.47964 D41 0.35668 0.00000 0.00099 -0.00004 0.00096 0.35764 D42 -1.69144 0.00001 0.00109 0.00002 0.00110 -1.69034 D43 1.15225 -0.00000 -0.00021 0.00006 -0.00015 1.15211 D44 -0.98787 -0.00001 -0.00021 0.00012 -0.00010 -0.98796 D45 -3.06357 -0.00001 -0.00024 0.00012 -0.00012 -3.06369 D46 -1.87212 -0.00000 -0.00079 0.00013 -0.00065 -1.87277 D47 2.27095 -0.00001 -0.00079 0.00019 -0.00060 2.27035 D48 0.19525 -0.00001 -0.00081 0.00019 -0.00063 0.19462 D49 0.09304 0.00000 -0.00028 0.00014 -0.00014 0.09290 D50 -3.06317 0.00000 -0.00029 0.00015 -0.00015 -3.06331 D51 3.11624 0.00000 0.00030 0.00007 0.00037 3.11661 D52 -0.03996 0.00000 0.00028 0.00008 0.00036 -0.03960 D53 3.06506 -0.00000 0.00028 -0.00009 0.00019 3.06525 D54 -0.08360 -0.00000 0.00047 -0.00019 0.00028 -0.08333 D55 0.04255 -0.00000 -0.00030 -0.00002 -0.00032 0.04223 D56 -3.10611 -0.00000 -0.00012 -0.00012 -0.00023 -3.10634 D57 -3.13677 -0.00000 -0.00020 -0.00010 -0.00030 -3.13707 D58 0.01937 -0.00000 -0.00018 -0.00011 -0.00029 0.01907 D59 -0.00713 0.00000 0.00005 0.00003 0.00008 -0.00705 D60 -3.13417 0.00000 0.00006 0.00002 0.00009 -3.13409 D61 3.14131 -0.00000 0.00000 0.00006 0.00007 3.14137 D62 0.00167 0.00000 0.00007 0.00007 0.00014 0.00181 D63 0.01177 -0.00001 -0.00024 -0.00007 -0.00032 0.01145 D64 -3.12787 -0.00000 -0.00018 -0.00007 -0.00024 -3.12811 D65 1.15615 -0.00001 -0.00036 0.00015 -0.00021 1.15594 D66 -3.06612 -0.00001 -0.00046 0.00014 -0.00032 -3.06644 D67 -0.95275 -0.00001 -0.00035 0.00007 -0.00028 -0.95302 D68 -3.00343 -0.00000 -0.00035 0.00019 -0.00016 -3.00359 D69 -0.94252 -0.00000 -0.00046 0.00018 -0.00028 -0.94279 D70 1.17086 -0.00000 -0.00034 0.00011 -0.00023 1.17063 D71 -0.87984 -0.00000 -0.00026 0.00018 -0.00008 -0.87992 D72 1.18108 -0.00000 -0.00037 0.00017 -0.00019 1.18088 D73 -2.98874 -0.00000 -0.00025 0.00011 -0.00015 -2.98888 D74 1.79760 -0.00000 0.00017 0.00034 0.00051 1.79812 D75 -0.23228 0.00000 0.00027 0.00025 0.00052 -0.23176 D76 -2.35507 -0.00001 0.00009 0.00023 0.00032 -2.35475 D77 -2.33159 0.00000 0.00018 0.00030 0.00048 -2.33111 D78 1.92172 0.00001 0.00028 0.00020 0.00048 1.92219 D79 -0.20108 -0.00000 0.00010 0.00018 0.00028 -0.20080 D80 -0.27479 0.00000 0.00020 0.00027 0.00047 -0.27432 D81 -2.30468 0.00001 0.00030 0.00018 0.00048 -2.30420 D82 1.85571 -0.00000 0.00012 0.00016 0.00028 1.85600 D83 -2.55385 0.00001 -0.00076 0.00020 -0.00056 -2.55442 D84 -0.48049 0.00000 -0.00077 0.00020 -0.00057 -0.48106 D85 1.57855 0.00001 -0.00075 0.00023 -0.00052 1.57803 D86 1.63749 -0.00000 -0.00070 0.00022 -0.00048 1.63701 D87 -2.57233 -0.00001 -0.00071 0.00022 -0.00049 -2.57282 D88 -0.51330 0.00000 -0.00069 0.00025 -0.00043 -0.51373 D89 -0.49190 -0.00000 -0.00082 0.00023 -0.00060 -0.49250 D90 1.58146 -0.00000 -0.00083 0.00023 -0.00061 1.58086 D91 -2.64269 0.00001 -0.00081 0.00026 -0.00055 -2.64324 D92 0.46211 0.00000 0.00043 -0.00036 0.00007 0.46218 D93 -1.57614 0.00000 0.00041 -0.00030 0.00011 -1.57603 D94 2.63723 -0.00000 0.00047 -0.00033 0.00014 2.63737 D95 2.46028 -0.00001 0.00031 -0.00031 0.00000 2.46028 D96 0.42203 -0.00000 0.00030 -0.00025 0.00005 0.42207 D97 -1.64778 -0.00001 0.00036 -0.00029 0.00007 -1.64771 D98 -1.70836 0.00000 0.00041 -0.00029 0.00012 -1.70823 D99 2.53658 0.00000 0.00040 -0.00023 0.00017 2.53675 D100 0.46677 0.00000 0.00046 -0.00027 0.00019 0.46696 D101 3.14098 0.00000 0.00001 0.00001 0.00003 3.14101 D102 -0.00952 0.00000 0.00003 0.00005 0.00008 -0.00944 D103 -0.00273 -0.00000 -0.00006 0.00001 -0.00005 -0.00278 D104 3.12995 -0.00000 -0.00004 0.00005 0.00001 3.12996 D105 -0.01911 0.00000 0.00018 -0.00003 0.00015 -0.01896 D106 3.13168 0.00000 0.00016 -0.00007 0.00009 3.13178 D107 3.13006 0.00000 -0.00002 0.00008 0.00006 3.13012 D108 -0.00233 0.00000 -0.00003 0.00004 0.00000 -0.00233 Item Value Threshold Converged? Maximum Force 0.000123 0.002500 YES RMS Force 0.000020 0.001667 YES Maximum Displacement 0.011457 0.010000 NO RMS Displacement 0.003346 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.881774 0.000000 3 P 2.762426 5.225160 0.000000 4 O 1.584929 1.697502 4.089606 0.000000 5 O 1.634303 3.745081 1.653776 2.565554 0.000000 6 O 4.015136 1.584787 6.535844 2.532972 4.975062 7 O 1.585213 4.050887 3.250748 2.483033 2.553578 8 O 3.161105 1.589492 5.589917 2.563989 4.401518 9 O 3.274082 5.314054 1.586474 4.604888 2.553133 10 O 4.068635 6.155383 1.590411 5.111211 2.557871 11 O 7.243789 6.385045 8.809578 5.975934 7.336127 12 O 6.509421 5.056881 7.967597 5.154589 6.407934 13 O 5.698647 4.247525 8.036015 4.219257 6.451433 14 O 1.498115 3.153189 3.135383 2.588844 2.556906 15 O 3.526081 1.472899 5.218544 2.613703 3.791753 16 O 3.094752 5.917774 1.487736 4.534377 2.553838 17 O 8.325012 6.154971 10.651642 6.752339 9.008272 18 O 11.359100 9.607252 13.927555 9.963906 12.396780 19 N 7.993264 6.503006 10.320914 6.552288 8.761581 20 N 9.663822 7.721781 12.155384 8.171598 10.562919 21 C 5.048441 2.643709 7.329772 3.481315 5.693142 22 C 6.881976 5.603354 9.049211 5.458404 7.492040 23 C 5.225928 3.529121 7.363936 3.680811 5.723257 24 C 7.308998 5.935966 9.191841 5.869150 7.616031 25 C 6.551236 4.824144 8.424873 5.049278 6.799072 26 C 8.561921 6.647485 10.961940 7.039233 9.351365 27 C 10.296670 8.609960 12.816128 8.888172 11.278252 28 C 8.623914 7.425256 10.969109 7.300044 9.487246 29 C 9.721026 8.401463 12.158035 8.401408 10.680940 30 H 2.125654 4.878782 2.768157 3.323419 2.595546 31 H 2.691058 2.146568 4.914801 2.634452 3.941092 32 H 4.553514 6.774952 2.142270 5.571710 3.085593 33 H 2.815722 4.698490 2.133164 4.132074 2.598428 34 H 7.026729 6.175457 8.393899 5.796118 6.932350 35 H 7.352223 5.746337 8.719581 6.002554 7.183130 36 H 10.201379 8.051671 12.710738 8.682991 11.099649 37 H 5.180509 2.692795 7.188082 3.704480 5.570979 38 H 5.965944 3.424810 8.346780 4.414006 6.724637 39 H 6.895575 6.065460 8.948110 5.616677 7.477898 40 H 4.469282 3.306000 6.421433 3.028629 4.801946 41 H 8.376502 6.849406 10.261085 6.910318 8.678571 42 H 7.222484 5.138498 9.180665 5.674921 7.537739 43 H 8.333901 7.496931 10.563561 7.123900 9.155451 44 H 10.323397 9.203276 12.739576 9.090699 11.323342 6 7 8 9 10 6 O 0.000000 7 O 4.776419 0.000000 8 O 2.449839 4.231042 0.000000 9 O 6.805731 4.158157 5.385151 0.000000 10 O 7.443646 4.580278 6.775965 2.464207 0.000000 11 O 5.508411 7.209326 7.723705 9.866259 9.026290 12 O 4.462194 7.051014 6.575559 8.720356 8.060294 13 O 2.922118 5.785241 5.202775 8.776338 8.760907 14 O 4.487868 2.649683 2.766485 2.898164 4.560829 15 O 2.624800 4.925959 2.659564 5.156784 5.833126 16 O 7.057381 2.827293 6.123892 2.658367 2.625198 17 O 4.669774 8.664177 7.018980 11.203953 11.256832 18 O 8.031130 11.230035 9.955933 14.552188 14.795302 19 N 5.036434 7.902526 7.308275 11.115566 11.010460 20 N 6.143401 9.729740 8.291967 12.758875 12.915212 21 C 1.451857 5.785538 3.799833 7.706827 8.000961 22 C 4.309757 6.816776 6.614543 9.919864 9.648890 23 C 2.451662 5.637469 4.801360 8.036515 7.930274 24 C 4.810901 7.428371 7.192590 10.078390 9.552120 25 C 3.820740 6.985862 6.181205 9.139170 8.763824 26 C 5.104298 8.686541 7.400919 11.604860 11.648231 27 C 7.040268 10.164645 9.066680 13.489073 13.645037 28 C 5.984824 8.301741 8.075763 11.831819 11.736157 29 C 6.899948 9.396089 8.901977 12.959068 12.987511 30 H 5.718141 0.989773 5.026802 3.811274 4.098200 31 H 3.297612 3.827660 0.986956 4.577846 6.189059 32 H 7.955169 4.768963 7.449923 3.284403 0.972423 33 H 6.200999 3.840793 4.558746 0.985447 3.303631 34 H 5.480613 7.141054 7.619549 9.426837 8.476399 35 H 5.151068 7.972096 7.256495 9.407930 8.715985 36 H 6.482281 10.388619 8.577763 13.221211 13.461816 37 H 2.090053 6.136800 4.008504 7.469640 7.700247 38 H 2.037832 6.654569 4.281536 8.655993 9.065420 39 H 4.906096 6.591937 7.043471 9.952017 9.545924 40 H 2.674351 4.835414 4.691946 7.213550 6.932167 41 H 5.647446 8.516170 8.076983 11.123337 10.581759 42 H 4.029460 7.776910 6.402170 9.760914 9.540794 43 H 6.178709 7.839573 8.168691 11.532088 11.319660 44 H 7.740960 9.857755 9.623227 13.584243 13.608273 11 12 13 14 15 11 O 0.000000 12 O 2.631347 0.000000 13 O 3.197359 3.546980 0.000000 14 O 8.540124 7.589478 6.677256 0.000000 15 O 6.673724 4.835303 5.063454 3.722100 0.000000 16 O 9.080973 8.649132 8.268958 3.563195 6.223566 17 O 4.354113 4.282981 3.008177 9.087431 6.611510 18 O 7.489877 8.539008 6.085149 12.038736 10.494168 19 N 3.588249 4.786104 2.355072 8.954426 7.281470 20 N 5.644873 6.336434 4.185806 10.394717 8.456317 21 C 4.577602 3.267920 2.406590 5.699164 3.063996 22 C 2.385780 3.618950 1.414647 7.968894 6.297385 23 C 3.110081 2.414835 1.429221 6.206149 3.996758 24 C 1.414683 2.465829 2.394962 8.453139 6.280793 25 C 2.426907 1.427648 2.378863 7.570138 4.949019 26 C 4.399104 4.977506 2.970809 9.376872 7.308612 27 C 6.302448 7.404963 4.918704 11.050455 9.486921 28 C 4.408913 6.016417 3.328268 9.594747 8.351998 29 C 5.672100 7.182896 4.476017 10.591714 9.367197 30 H 7.877953 7.745440 6.695678 2.986300 5.603394 31 H 8.298591 7.177565 5.933764 1.919383 3.002900 32 H 9.013676 8.280559 8.990359 5.218422 6.539713 33 H 9.741724 8.584880 8.349088 2.071010 4.685457 34 H 0.977126 1.970078 3.615554 8.321464 6.262015 35 H 3.181136 0.969262 4.299848 8.369709 5.364625 36 H 6.344450 6.727634 4.858224 10.841800 8.697841 37 H 4.926148 3.033727 3.350436 5.767319 2.541590 38 H 4.983114 3.841391 2.588249 6.496612 3.887406 39 H 2.337274 4.179824 2.065238 8.085429 6.837611 40 H 3.089964 2.441439 2.076740 5.607345 3.726140 41 H 2.078719 3.066410 3.239304 9.484398 7.133157 42 H 3.315992 2.090216 2.897785 8.097637 5.181207 43 H 4.217596 6.131885 3.457963 9.395674 8.467685 44 H 6.422448 8.122581 5.335378 11.198298 10.241007 16 17 18 19 20 16 O 0.000000 17 O 11.078939 0.000000 18 O 13.973422 4.569791 0.000000 19 N 10.451310 2.306921 4.061158 0.000000 20 N 12.365500 2.284318 2.286952 2.334290 0.000000 21 C 7.946226 3.586852 7.523568 4.333782 5.420190 22 C 9.221586 2.796618 5.528432 1.470129 3.693895 23 C 7.830290 3.344810 7.197934 3.468197 5.100659 24 C 9.538647 2.942916 6.419153 2.563642 4.406357 25 C 8.976595 2.939724 7.158553 3.458618 4.951071 26 C 11.230953 1.223759 3.591159 1.399207 1.378764 27 C 12.874260 3.619716 1.218516 2.845776 1.414572 28 C 10.923490 3.548897 3.576497 1.383176 2.675458 29 C 12.087318 4.070371 2.395996 2.408458 2.385979 30 H 1.982309 9.596961 12.155916 8.790299 10.673204 31 H 5.426671 7.933175 10.827554 8.102013 9.196716 32 H 2.669803 11.569582 15.009607 11.165231 13.170588 33 H 2.998427 10.731063 13.967092 10.683592 12.220109 34 H 8.791715 4.758482 8.285477 4.367839 6.323979 35 H 9.479766 4.429394 8.779542 5.248312 6.553201 36 H 13.002330 2.471622 2.482153 3.240770 1.014253 37 H 7.989484 4.186697 8.399655 5.207425 6.222917 38 H 8.930962 2.878921 6.743260 4.004932 4.649790 39 H 8.966144 3.842821 5.920306 2.052958 4.386220 40 H 6.872618 4.408600 8.106062 4.234105 6.081504 41 H 10.631150 2.729349 6.022263 2.635349 4.050832 42 H 9.805880 2.330394 6.830924 3.584085 4.554251 43 H 10.404748 4.384753 4.508676 2.081768 3.757200 44 H 12.555716 5.151919 2.704613 3.389401 3.376893 21 22 23 24 25 21 C 0.000000 22 C 3.571078 0.000000 23 C 1.516582 2.347486 0.000000 24 C 3.723487 1.545982 2.414649 0.000000 25 C 2.536088 2.435736 1.538403 1.548924 0.000000 26 C 4.246634 2.474686 3.779014 3.100001 3.583213 27 C 6.492910 4.312817 6.052714 5.245136 6.026630 28 C 5.505828 2.468441 4.621595 3.686359 4.753191 29 C 6.460744 3.732418 5.765191 4.860054 5.863500 30 H 6.695612 7.665526 6.508265 8.215677 7.795133 31 H 4.634124 7.330005 5.513070 7.896342 6.906028 32 H 8.462112 9.775488 8.227113 9.668487 9.011887 33 H 7.218093 9.567178 7.671776 9.829461 8.865796 34 H 4.495861 3.100100 3.123092 1.921104 2.309793 35 H 3.850174 4.247617 3.205545 2.927282 1.963862 36 H 5.709661 4.493134 5.602678 5.030222 5.373562 37 H 1.093948 4.370033 2.152493 4.176254 2.735165 38 H 1.091488 3.612946 2.148402 3.879576 2.840298 39 H 4.371257 1.094202 3.036305 2.144814 3.238464 40 H 2.158028 2.913334 1.098970 2.896238 2.156531 41 H 4.456474 2.203755 3.335718 1.097038 2.215208 42 H 2.606416 2.967566 2.182994 2.181295 1.090697 43 H 5.816983 2.580755 4.765618 3.831788 5.004402 44 H 7.409931 4.593309 6.678822 5.758585 6.838677 26 27 28 29 30 26 C 0.000000 27 C 2.518471 0.000000 28 C 2.418410 2.429779 0.000000 29 C 2.846683 1.454953 1.349398 0.000000 30 H 9.617377 11.084124 9.155911 10.266072 0.000000 31 H 8.286326 9.925119 8.817400 9.679078 4.495850 32 H 11.896861 13.841319 11.824601 13.099593 4.184064 33 H 11.118914 12.940769 11.388623 12.460654 3.663677 34 H 5.019471 7.103239 5.303393 6.562403 7.765399 35 H 5.250366 7.697822 6.522378 7.609117 8.655917 36 H 2.028963 2.072286 3.689616 3.306268 11.348964 37 H 5.028598 7.385793 6.450477 7.418761 6.977044 38 H 3.610108 5.795661 5.194121 5.973480 7.597369 39 H 3.338274 4.712508 2.461955 3.811189 7.374543 40 H 4.759208 6.933123 5.244533 6.477553 5.639695 41 H 2.887440 4.921643 3.723269 4.709184 9.310194 42 H 3.273468 5.787894 4.959748 5.892346 8.623582 43 H 3.359291 3.432153 1.084505 2.131356 8.632588 44 H 3.928229 2.187182 2.125599 1.081610 10.690355 31 32 33 34 35 31 H 0.000000 32 H 6.889902 0.000000 33 H 3.696317 4.107428 0.000000 34 H 8.154991 8.481807 9.362669 0.000000 35 H 7.886811 8.954823 9.290189 2.504039 0.000000 36 H 9.519697 13.770605 12.655050 6.938698 6.834883 37 H 4.771259 8.218481 7.042274 4.632419 3.465193 38 H 5.208935 9.540181 8.106639 5.029309 4.265667 39 H 7.662074 9.572061 9.650327 3.182884 4.882133 40 H 5.241983 7.179953 6.935224 2.939481 3.375457 41 H 8.830767 10.698022 10.868551 2.570553 3.210993 42 H 7.211816 9.859306 9.430028 3.238351 2.184640 43 H 8.821777 11.331209 11.139684 5.150319 6.733086 44 H 10.355093 13.674519 13.086323 7.351993 8.581168 36 37 38 39 40 36 H 0.000000 37 H 6.417709 0.000000 38 H 4.814997 1.794018 0.000000 39 H 5.284339 5.171391 4.554125 0.000000 40 H 6.645880 2.539324 3.057292 3.267422 0.000000 41 H 4.591378 4.852763 4.401831 2.816461 3.939995 42 H 4.787253 2.706847 2.536927 3.941964 3.030914 43 H 4.770855 6.762932 5.693757 2.099811 5.176373 44 H 4.219722 8.396399 6.961850 4.472112 7.310171 41 42 43 44 41 H 0.000000 42 H 2.394295 0.000000 43 H 4.046415 5.423221 0.000000 44 H 5.628765 6.932674 2.488080 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.413995 -0.740650 0.624917 2 15 0 -1.409836 -1.266550 -1.377931 3 15 0 -5.807671 0.635854 0.705864 4 8 0 -1.945430 -0.544577 0.062003 5 8 0 -4.228497 0.615684 0.215173 6 8 0 0.153326 -1.323251 -1.123257 7 8 0 -3.214288 -0.639475 2.194242 8 8 0 -1.807806 -2.790833 -1.166588 9 8 0 -6.532620 -0.358230 -0.295707 10 8 0 -6.348657 2.046625 0.209412 11 8 0 2.579501 3.327050 0.559292 12 8 0 1.418628 2.907459 -1.764564 13 8 0 2.205662 0.159514 0.335542 14 8 0 -4.129012 -1.935256 0.071731 15 8 0 -1.898129 -0.521902 -2.551174 16 8 0 -5.854667 0.371145 2.169107 17 8 0 4.600746 0.054752 -1.481524 18 8 0 7.874174 -1.952526 0.996076 19 7 0 4.507618 0.311186 0.809208 20 7 0 6.213198 -0.926422 -0.194899 21 6 0 1.042951 -0.338368 -1.711868 22 6 0 3.232395 1.040241 0.749507 23 6 0 1.418381 0.735551 -0.708987 24 6 0 3.192998 2.281971 -0.170610 25 6 0 2.274844 1.846976 -1.339772 26 6 0 5.070540 -0.176262 -0.375399 27 6 0 6.861467 -1.275091 1.013071 28 6 0 5.061584 -0.003811 2.036838 29 6 0 6.181230 -0.742514 2.183767 30 1 0 -4.069013 -0.366817 2.612279 31 1 0 -2.749754 -2.868684 -0.882414 32 1 0 -6.402615 2.679864 0.945417 33 1 0 -6.002639 -1.183607 -0.390466 34 1 0 1.951584 3.744103 -0.062450 35 1 0 1.823413 3.341892 -2.530649 36 1 0 6.635012 -1.280047 -1.046798 37 1 0 0.562200 0.114806 -2.583782 38 1 0 1.934301 -0.890960 -2.014330 39 1 0 3.045240 1.383680 1.771417 40 1 0 0.512713 1.190462 -0.284069 41 1 0 4.195654 2.572240 -0.508129 42 1 0 2.873113 1.460979 -2.166029 43 1 0 4.525106 0.398754 2.889060 44 1 0 6.590697 -0.961435 3.160645 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2921276 0.0526353 0.0513972 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3706.9607723757 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) SCF Done: E(RB+HF-LYP) = -2614.17442179 A.U. after 8 cycles Convg = 0.8029D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000057874 RMS 0.000010065 Step number 65 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.28D+01 RLast= 9.51D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00119 0.00189 0.00261 0.00342 0.00369 Eigenvalues --- 0.00485 0.00506 0.00716 0.00871 0.01093 Eigenvalues --- 0.01203 0.01416 0.01766 0.02387 0.02602 Eigenvalues --- 0.02619 0.02663 0.02746 0.02798 0.03320 Eigenvalues --- 0.03435 0.03683 0.03938 0.04285 0.04450 Eigenvalues --- 0.04706 0.05221 0.05302 0.05384 0.05483 Eigenvalues --- 0.05709 0.05817 0.06040 0.06540 0.06600 Eigenvalues --- 0.06977 0.07773 0.08382 0.08880 0.11208 Eigenvalues --- 0.12108 0.13539 0.13969 0.14414 0.14752 Eigenvalues --- 0.14816 0.15318 0.15695 0.15790 0.15919 Eigenvalues --- 0.15982 0.16018 0.16091 0.16187 0.16362 Eigenvalues --- 0.16485 0.17139 0.17403 0.17542 0.17636 Eigenvalues --- 0.18492 0.18873 0.19117 0.20839 0.21295 Eigenvalues --- 0.21651 0.21808 0.22226 0.22324 0.22631 Eigenvalues --- 0.23247 0.23590 0.23746 0.24781 0.24925 Eigenvalues --- 0.25220 0.25534 0.25570 0.28065 0.28426 Eigenvalues --- 0.30083 0.32050 0.33714 0.33846 0.34138 Eigenvalues --- 0.34327 0.34446 0.34906 0.36346 0.37146 Eigenvalues --- 0.38654 0.39972 0.42106 0.45514 0.46652 Eigenvalues --- 0.48224 0.48497 0.48975 0.51073 0.51221 Eigenvalues --- 0.51523 0.52213 0.53493 0.55346 0.57718 Eigenvalues --- 0.59055 0.60952 0.61559 0.62455 0.66054 Eigenvalues --- 0.73439 0.77040 0.77618 0.78842 0.86188 Eigenvalues --- 0.90086 0.93381 0.94357 0.95286 0.95873 Eigenvalues --- 0.97710 0.98643 1.00071 1.00448 1.01368 Eigenvalues --- 1.032951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.335 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.63576 0.21660 -0.82193 -0.11550 -0.46268 DIIS coeff's: 0.65040 0.02885 -0.24224 0.06732 0.06877 DIIS coeff's: -0.01529 0.01968 -0.03235 -0.00947 0.00181 DIIS coeff's: 0.00006 0.01019 Cosine: 0.833 > 0.500 Length: 1.121 GDIIS step was calculated using 17 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00563563 RMS(Int)= 0.00000556 Iteration 2 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99508 -0.00002 -0.00008 0.00003 -0.00005 2.99503 R2 3.08838 -0.00005 -0.00007 -0.00005 -0.00012 3.08827 R3 2.99562 -0.00001 -0.00002 -0.00002 -0.00004 2.99558 R4 2.83103 0.00000 0.00001 -0.00000 0.00001 2.83104 R5 3.20781 0.00001 -0.00013 0.00002 -0.00010 3.20771 R6 2.99481 0.00003 0.00005 0.00003 0.00008 2.99490 R7 3.00370 0.00004 0.00014 0.00003 0.00016 3.00387 R8 2.78338 -0.00001 -0.00002 0.00001 -0.00001 2.78336 R9 3.12518 0.00004 0.00013 0.00001 0.00014 3.12532 R10 2.99800 -0.00004 -0.00004 -0.00003 -0.00007 2.99793 R11 3.00544 -0.00006 -0.00010 -0.00004 -0.00015 3.00530 R12 2.81141 -0.00000 -0.00001 -0.00000 -0.00002 2.81139 R13 2.74361 0.00000 0.00003 -0.00001 0.00002 2.74363 R14 1.87040 0.00001 0.00005 0.00001 0.00006 1.87046 R15 1.86508 -0.00000 -0.00010 0.00007 -0.00003 1.86505 R16 1.86222 -0.00002 -0.00004 -0.00003 -0.00007 1.86215 R17 1.83761 -0.00001 -0.00005 0.00001 -0.00004 1.83757 R18 2.67336 0.00000 0.00017 -0.00006 0.00011 2.67347 R19 1.84650 -0.00001 0.00002 -0.00001 0.00001 1.84651 R20 2.69786 0.00001 0.00009 -0.00001 0.00008 2.69795 R21 1.83164 0.00000 -0.00001 0.00002 0.00001 1.83165 R22 2.67330 -0.00001 -0.00008 -0.00004 -0.00012 2.67318 R23 2.70084 -0.00000 0.00003 -0.00002 0.00001 2.70084 R24 2.31257 -0.00000 0.00002 0.00000 0.00003 2.31260 R25 2.30266 0.00000 0.00000 0.00000 0.00001 2.30267 R26 2.77814 0.00000 0.00015 0.00003 0.00018 2.77832 R27 2.64412 -0.00002 -0.00011 -0.00001 -0.00012 2.64400 R28 2.61382 -0.00000 0.00001 -0.00001 -0.00000 2.61382 R29 2.60549 0.00001 0.00000 0.00001 0.00001 2.60550 R30 2.67315 -0.00000 0.00000 -0.00001 -0.00000 2.67315 R31 1.91666 -0.00000 -0.00001 0.00001 -0.00001 1.91665 R32 2.86592 -0.00000 -0.00002 0.00002 -0.00000 2.86592 R33 2.06726 0.00000 -0.00001 0.00000 -0.00001 2.06725 R34 2.06261 0.00000 -0.00002 0.00000 -0.00002 2.06259 R35 2.92148 0.00001 -0.00006 0.00005 -0.00001 2.92147 R36 2.06774 0.00000 -0.00002 0.00001 -0.00001 2.06773 R37 2.90716 -0.00000 0.00005 0.00001 0.00005 2.90721 R38 2.07675 0.00001 0.00002 -0.00000 0.00002 2.07677 R39 2.92704 0.00000 -0.00011 0.00008 -0.00003 2.92701 R40 2.07310 -0.00000 0.00001 -0.00002 -0.00001 2.07309 R41 2.06112 0.00001 -0.00000 0.00000 0.00000 2.06112 R42 2.74946 0.00000 -0.00004 0.00002 -0.00002 2.74944 R43 2.54999 0.00000 0.00001 -0.00000 0.00001 2.55000 R44 2.04942 -0.00000 -0.00002 0.00001 -0.00001 2.04941 R45 2.04395 0.00000 -0.00001 0.00001 -0.00000 2.04395 A1 1.84427 -0.00000 -0.00010 0.00000 -0.00010 1.84417 A2 1.79977 0.00001 0.00002 0.00005 0.00007 1.79984 A3 1.99296 -0.00001 0.00001 -0.00002 -0.00001 1.99295 A4 1.83177 0.00000 0.00004 0.00004 0.00008 1.83185 A5 1.90852 0.00000 0.00004 -0.00007 -0.00003 1.90849 A6 2.06755 -0.00000 -0.00002 0.00001 -0.00001 2.06754 A7 1.76208 0.00002 0.00004 0.00000 0.00004 1.76212 A8 1.78859 -0.00002 -0.00004 -0.00002 -0.00006 1.78854 A9 1.93485 0.00001 0.00010 0.00002 0.00013 1.93498 A10 1.76326 -0.00001 0.00005 -0.00003 0.00002 1.76328 A11 2.06359 0.00000 -0.00007 0.00001 -0.00006 2.06353 A12 2.10335 0.00000 -0.00007 0.00001 -0.00007 2.10328 A13 1.81459 -0.00000 -0.00004 -0.00002 -0.00006 1.81452 A14 1.81626 0.00001 0.00007 0.00000 0.00007 1.81633 A15 1.89634 -0.00001 0.00000 -0.00004 -0.00004 1.89629 A16 1.77554 -0.00000 -0.00009 0.00001 -0.00008 1.77546 A17 2.08863 0.00001 0.00007 -0.00002 0.00005 2.08868 A18 2.04216 0.00000 -0.00001 0.00007 0.00006 2.04222 A19 2.14244 -0.00003 -0.00003 -0.00005 -0.00008 2.14236 A20 1.99504 -0.00001 -0.00008 0.00007 -0.00001 1.99502 A21 2.11177 -0.00001 -0.00020 0.00004 -0.00017 2.11160 A22 1.90383 -0.00001 -0.00013 0.00005 -0.00008 1.90375 A23 1.93145 -0.00001 -0.00009 -0.00002 -0.00011 1.93134 A24 1.91747 -0.00000 0.00002 0.00008 0.00010 1.91757 A25 1.93934 0.00001 0.00016 0.00002 0.00018 1.93952 A26 1.83972 -0.00002 -0.00013 -0.00002 -0.00015 1.83956 A27 1.89405 0.00000 0.00001 -0.00003 -0.00002 1.89402 A28 1.94200 -0.00000 0.00004 0.00003 0.00007 1.94207 A29 2.07986 -0.00002 -0.00000 -0.00005 -0.00005 2.07981 A30 2.09022 0.00001 -0.00002 0.00004 0.00002 2.09025 A31 2.10709 0.00000 -0.00000 0.00001 0.00001 2.10711 A32 2.24683 -0.00000 -0.00002 -0.00001 -0.00002 2.24680 A33 2.00910 0.00000 0.00002 -0.00001 0.00002 2.00912 A34 2.02720 0.00000 -0.00001 0.00001 0.00001 2.02721 A35 1.94330 0.00002 0.00029 0.00001 0.00031 1.94361 A36 1.91226 -0.00000 -0.00004 -0.00004 -0.00009 1.91217 A37 1.84347 -0.00001 -0.00020 -0.00001 -0.00021 1.84325 A38 1.92038 -0.00001 -0.00012 0.00002 -0.00010 1.92028 A39 1.91728 0.00000 0.00002 -0.00002 -0.00000 1.91728 A40 1.92596 0.00000 0.00005 0.00004 0.00009 1.92605 A41 1.90997 -0.00001 0.00003 -0.00001 0.00002 1.90999 A42 1.88325 0.00001 0.00000 0.00002 0.00002 1.88327 A43 1.92257 0.00000 -0.00001 0.00001 -0.00000 1.92257 A44 2.03151 0.00000 -0.00009 0.00005 -0.00005 2.03147 A45 1.84013 0.00000 -0.00003 -0.00004 -0.00007 1.84006 A46 1.87485 -0.00000 0.00011 -0.00003 0.00008 1.87492 A47 1.91160 0.00000 0.00010 -0.00005 0.00005 1.91165 A48 1.85894 0.00000 0.00008 0.00002 0.00009 1.85903 A49 1.91581 -0.00000 -0.00008 0.00001 -0.00006 1.91575 A50 1.95871 -0.00001 -0.00001 -0.00007 -0.00008 1.95863 A51 1.92282 0.00000 0.00006 0.00005 0.00010 1.92292 A52 1.89471 0.00000 -0.00015 0.00005 -0.00009 1.89462 A53 1.87269 0.00000 -0.00010 0.00007 -0.00003 1.87266 A54 1.91755 0.00000 -0.00006 0.00001 -0.00005 1.91751 A55 1.93866 -0.00000 -0.00008 0.00001 -0.00007 1.93860 A56 1.81191 -0.00001 0.00007 -0.00003 0.00004 1.81195 A57 1.95233 0.00000 0.00003 -0.00001 0.00002 1.95235 A58 1.96476 -0.00000 0.00014 -0.00006 0.00008 1.96484 A59 1.90156 -0.00000 -0.00007 -0.00001 -0.00008 1.90148 A60 1.95141 0.00000 0.00001 -0.00002 -0.00001 1.95140 A61 1.94598 -0.00000 -0.00009 -0.00005 -0.00014 1.94585 A62 1.79610 -0.00000 -0.00000 0.00003 0.00002 1.79612 A63 1.93940 0.00000 0.00003 0.00007 0.00010 1.93950 A64 1.92416 0.00000 0.00012 -0.00001 0.00011 1.92428 A65 2.14723 -0.00001 0.00000 -0.00001 -0.00001 2.14722 A66 2.14028 0.00000 -0.00003 0.00001 -0.00002 2.14025 A67 1.99559 0.00000 0.00003 -0.00000 0.00003 1.99561 A68 2.10133 0.00000 0.00000 -0.00000 0.00000 2.10134 A69 2.21842 -0.00000 0.00000 -0.00000 -0.00000 2.21842 A70 1.96343 -0.00000 -0.00000 0.00000 -0.00000 1.96343 A71 2.15750 -0.00000 -0.00001 -0.00000 -0.00001 2.15749 A72 1.99851 0.00000 0.00001 -0.00001 0.00000 1.99852 A73 2.12715 0.00000 -0.00001 0.00001 0.00001 2.12716 A74 2.09520 0.00000 0.00000 -0.00000 0.00000 2.09520 A75 2.06648 -0.00000 0.00003 -0.00001 0.00002 2.06650 A76 2.12147 0.00000 -0.00004 0.00002 -0.00002 2.12145 D1 -1.75892 -0.00000 -0.00007 -0.00042 -0.00049 -1.75941 D2 2.60599 -0.00001 -0.00008 -0.00048 -0.00056 2.60542 D3 0.33922 -0.00001 -0.00009 -0.00051 -0.00060 0.33862 D4 3.14114 -0.00001 -0.00004 0.00007 0.00003 3.14117 D5 -1.24666 0.00001 -0.00005 0.00014 0.00009 -1.24657 D6 0.98854 0.00001 -0.00002 0.00014 0.00012 0.98866 D7 2.72556 0.00000 0.00060 -0.00027 0.00033 2.72590 D8 0.79797 -0.00000 0.00069 -0.00030 0.00039 0.79836 D9 -1.33718 -0.00001 0.00062 -0.00025 0.00037 -1.33681 D10 -2.70890 0.00001 -0.00018 0.00013 -0.00005 -2.70895 D11 -0.89326 0.00000 -0.00012 0.00009 -0.00003 -0.89329 D12 1.37310 -0.00001 -0.00017 0.00010 -0.00007 1.37302 D13 -1.75098 -0.00004 -0.00183 -0.00113 -0.00296 -1.75394 D14 2.69634 -0.00002 -0.00182 -0.00110 -0.00292 2.69342 D15 0.36158 -0.00001 -0.00171 -0.00109 -0.00280 0.35878 D16 0.87145 -0.00001 0.00019 0.00017 0.00035 0.87180 D17 2.68617 0.00000 0.00024 0.00015 0.00039 2.68656 D18 -1.28618 0.00000 0.00013 0.00015 0.00027 -1.28591 D19 -1.30377 0.00001 -0.00036 0.00004 -0.00032 -1.30408 D20 3.12660 0.00001 -0.00027 0.00004 -0.00023 3.12637 D21 0.93874 0.00001 -0.00030 -0.00002 -0.00032 0.93842 D22 0.80240 -0.00000 0.00007 -0.00032 -0.00025 0.80215 D23 2.68567 0.00000 0.00010 -0.00032 -0.00022 2.68545 D24 -1.31641 0.00001 0.00006 -0.00023 -0.00017 -1.31659 D25 -1.79134 -0.00001 0.00132 -0.00013 0.00119 -1.79015 D26 2.60988 -0.00000 0.00138 -0.00011 0.00126 2.61114 D27 0.30045 -0.00001 0.00137 -0.00015 0.00122 0.30167 D28 1.74410 -0.00002 -0.00341 0.00044 -0.00297 1.74114 D29 -0.38426 -0.00002 -0.00343 0.00044 -0.00299 -0.38725 D30 -2.45866 -0.00001 -0.00335 0.00042 -0.00293 -2.46159 D31 -2.36862 0.00000 -0.00001 0.00022 0.00021 -2.36840 D32 -0.40970 -0.00000 -0.00000 0.00023 0.00022 -0.40947 D33 1.77575 -0.00000 0.00007 0.00018 0.00025 1.77600 D34 -2.61925 -0.00000 0.00007 0.00007 0.00014 -2.61912 D35 1.69054 0.00000 0.00011 0.00006 0.00017 1.69071 D36 -0.47245 -0.00000 0.00001 0.00011 0.00012 -0.47233 D37 -2.30177 -0.00000 0.00063 -0.00005 0.00058 -2.30119 D38 -0.07567 -0.00000 0.00053 0.00002 0.00055 -0.07511 D39 1.96605 -0.00000 0.00066 0.00000 0.00066 1.96671 D40 2.47964 -0.00001 -0.00049 -0.00020 -0.00069 2.47895 D41 0.35764 0.00000 -0.00058 -0.00009 -0.00067 0.35697 D42 -1.69034 -0.00000 -0.00040 -0.00017 -0.00057 -1.69091 D43 1.15211 -0.00000 -0.00039 -0.00017 -0.00056 1.15154 D44 -0.98796 -0.00000 -0.00034 -0.00023 -0.00057 -0.98854 D45 -3.06369 -0.00001 -0.00041 -0.00019 -0.00059 -3.06428 D46 -1.87277 -0.00000 -0.00034 -0.00011 -0.00045 -1.87321 D47 2.27035 -0.00000 -0.00029 -0.00017 -0.00046 2.26989 D48 0.19462 -0.00000 -0.00035 -0.00013 -0.00048 0.19414 D49 0.09290 0.00000 0.00005 0.00016 0.00020 0.09310 D50 -3.06331 0.00000 0.00004 0.00015 0.00019 -3.06312 D51 3.11661 -0.00000 -0.00001 0.00010 0.00009 3.11670 D52 -0.03960 0.00000 -0.00001 0.00009 0.00007 -0.03953 D53 3.06525 -0.00000 -0.00010 -0.00010 -0.00020 3.06505 D54 -0.08333 -0.00000 -0.00016 -0.00005 -0.00022 -0.08354 D55 0.04223 0.00000 -0.00004 -0.00004 -0.00008 0.04215 D56 -3.10634 0.00000 -0.00011 0.00001 -0.00010 -3.10644 D57 -3.13707 -0.00000 0.00011 -0.00015 -0.00004 -3.13712 D58 0.01907 -0.00000 0.00011 -0.00014 -0.00003 0.01904 D59 -0.00705 0.00000 0.00003 0.00003 0.00005 -0.00700 D60 -3.13409 0.00000 0.00003 0.00004 0.00007 -3.13402 D61 3.14137 0.00000 -0.00012 0.00009 -0.00003 3.14134 D62 0.00181 0.00000 -0.00013 0.00012 -0.00001 0.00180 D63 0.01145 -0.00000 -0.00004 -0.00009 -0.00013 0.01132 D64 -3.12811 -0.00000 -0.00005 -0.00006 -0.00011 -3.12822 D65 1.15594 -0.00000 -0.00043 -0.00022 -0.00065 1.15529 D66 -3.06644 -0.00000 -0.00028 -0.00028 -0.00056 -3.06701 D67 -0.95302 -0.00001 -0.00044 -0.00023 -0.00067 -0.95369 D68 -3.00359 0.00000 -0.00037 -0.00025 -0.00062 -3.00422 D69 -0.94279 0.00000 -0.00022 -0.00032 -0.00053 -0.94332 D70 1.17063 -0.00000 -0.00037 -0.00027 -0.00064 1.16999 D71 -0.87992 -0.00000 -0.00037 -0.00021 -0.00058 -0.88049 D72 1.18088 -0.00000 -0.00022 -0.00027 -0.00049 1.18040 D73 -2.98888 -0.00000 -0.00037 -0.00022 -0.00059 -2.98948 D74 1.79812 0.00000 -0.00036 0.00009 -0.00027 1.79785 D75 -0.23176 0.00000 -0.00028 0.00006 -0.00022 -0.23198 D76 -2.35475 0.00000 -0.00051 0.00015 -0.00036 -2.35511 D77 -2.33111 -0.00001 -0.00039 0.00013 -0.00026 -2.33137 D78 1.92219 -0.00001 -0.00031 0.00010 -0.00021 1.92199 D79 -0.20080 -0.00001 -0.00054 0.00019 -0.00035 -0.20114 D80 -0.27432 -0.00000 -0.00041 0.00008 -0.00032 -0.27464 D81 -2.30420 -0.00000 -0.00033 0.00006 -0.00027 -2.30447 D82 1.85600 -0.00000 -0.00056 0.00014 -0.00041 1.85558 D83 -2.55442 -0.00001 0.00040 0.00014 0.00054 -2.55388 D84 -0.48106 -0.00000 0.00038 0.00012 0.00050 -0.48056 D85 1.57803 0.00000 0.00053 0.00016 0.00069 1.57872 D86 1.63701 -0.00001 0.00024 0.00023 0.00047 1.63748 D87 -2.57282 -0.00000 0.00021 0.00022 0.00044 -2.57238 D88 -0.51373 0.00000 0.00037 0.00026 0.00063 -0.51310 D89 -0.49250 -0.00000 0.00027 0.00019 0.00046 -0.49203 D90 1.58086 -0.00000 0.00025 0.00017 0.00043 1.58128 D91 -2.64324 0.00000 0.00041 0.00021 0.00062 -2.64262 D92 0.46218 -0.00000 -0.00003 -0.00019 -0.00023 0.46195 D93 -1.57603 -0.00000 0.00004 -0.00018 -0.00014 -1.57617 D94 2.63737 -0.00000 -0.00005 -0.00028 -0.00032 2.63705 D95 2.46028 -0.00000 -0.00014 -0.00012 -0.00026 2.46002 D96 0.42207 -0.00000 -0.00006 -0.00011 -0.00018 0.42190 D97 -1.64771 -0.00000 -0.00016 -0.00020 -0.00036 -1.64807 D98 -1.70823 -0.00000 0.00002 -0.00018 -0.00016 -1.70840 D99 2.53675 0.00000 0.00009 -0.00017 -0.00008 2.53667 D100 0.46696 -0.00000 0.00000 -0.00026 -0.00026 0.46670 D101 3.14101 0.00000 0.00005 -0.00002 0.00003 3.14104 D102 -0.00944 0.00000 0.00008 -0.00001 0.00007 -0.00937 D103 -0.00278 -0.00000 0.00006 -0.00005 0.00001 -0.00276 D104 3.12996 -0.00000 0.00009 -0.00004 0.00005 3.13001 D105 -0.01896 -0.00000 0.00002 0.00002 0.00003 -0.01893 D106 3.13178 -0.00000 -0.00001 0.00000 -0.00001 3.13177 D107 3.13012 -0.00000 0.00009 -0.00004 0.00005 3.13016 D108 -0.00233 -0.00000 0.00006 -0.00005 0.00001 -0.00232 Item Value Threshold Converged? Maximum Force 0.000058 0.002500 YES RMS Force 0.000010 0.001667 YES Maximum Displacement 0.025980 0.010000 NO RMS Displacement 0.005635 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.881639 0.000000 3 P 2.762424 5.225218 0.000000 4 O 1.584902 1.697447 4.089534 0.000000 5 O 1.634241 3.745105 1.653849 2.565387 0.000000 6 O 4.015129 1.584831 6.535877 2.533009 4.975009 7 O 1.585194 4.050668 3.250744 2.483061 2.553589 8 O 3.160925 1.589579 5.590065 2.563954 4.401639 9 O 3.274209 5.314108 1.586436 4.604876 2.553098 10 O 4.068599 6.155646 1.590334 5.111115 2.557939 11 O 7.245701 6.383481 8.808035 5.977255 7.334064 12 O 6.514433 5.056146 7.971682 5.159258 6.411851 13 O 5.696178 4.245682 8.031266 4.216482 6.446251 14 O 1.498120 3.152887 3.135388 2.588817 2.556832 15 O 3.526032 1.472892 5.218794 2.613765 3.792054 16 O 3.094538 5.917531 1.487726 4.534173 2.553853 17 O 8.322643 6.152649 10.649314 6.749998 9.005871 18 O 11.352971 9.605065 13.920135 9.958362 12.389689 19 N 7.990033 6.501155 10.315493 6.548983 8.755981 20 N 9.659223 7.719510 12.150092 8.167269 10.557710 21 C 5.049902 2.643632 7.331233 3.483002 5.694627 22 C 6.880151 5.601539 9.044596 5.456300 7.487047 23 C 5.226851 3.527721 7.363154 3.681620 5.722154 24 C 7.309995 5.934553 9.190584 5.869778 7.614395 25 C 6.553795 4.823227 8.426309 5.051652 6.800290 26 C 8.558484 6.645288 10.957665 7.035854 9.347025 27 C 10.291166 8.607855 12.809095 8.883072 11.271413 28 C 8.619612 7.423617 10.961722 7.295816 9.479807 29 C 9.715699 8.399672 12.149990 8.396388 10.673037 30 H 2.125604 4.878602 2.768159 3.323488 2.595689 31 H 2.690943 2.146558 4.914982 2.634481 3.941253 32 H 4.553082 6.774597 2.142305 5.570995 3.085193 33 H 2.815942 4.698347 2.133170 4.132078 2.598324 34 H 7.030175 6.173904 8.394412 5.798861 6.932327 35 H 7.357759 5.745853 8.725152 6.007642 7.188513 36 H 10.196796 8.049289 12.706218 8.678765 11.095265 37 H 5.184163 2.693126 7.192522 3.708574 5.575738 38 H 5.966490 3.425409 8.347947 4.414699 6.725824 39 H 6.893432 6.063639 8.941956 5.614205 7.471307 40 H 4.471249 3.304050 6.420395 3.030472 4.800374 41 H 8.377538 6.848202 10.260397 6.911010 8.677565 42 H 7.224953 5.138046 9.183048 5.677306 7.540014 43 H 8.329937 7.495638 10.555409 7.119947 9.147209 44 H 10.317561 9.201638 12.730372 9.085295 11.314411 6 7 8 9 10 6 O 0.000000 7 O 4.776347 0.000000 8 O 2.449961 4.230413 0.000000 9 O 6.805837 4.158314 5.385600 0.000000 10 O 7.443741 4.580160 6.776380 2.464037 0.000000 11 O 5.508933 7.215968 7.724721 9.863354 9.021445 12 O 4.462725 7.060377 6.575163 8.721175 8.063334 13 O 2.922112 5.783899 5.203779 8.772349 8.754388 14 O 4.487861 2.649666 2.766329 2.898382 4.560841 15 O 2.624786 4.926001 2.659586 5.156644 5.833787 16 O 7.057194 2.827102 6.123448 2.658364 2.625170 17 O 4.667298 8.661972 7.016610 11.201539 11.254597 18 O 8.029120 11.221598 9.955117 14.547003 14.787231 19 N 5.035672 7.899576 7.308805 11.111275 11.003314 20 N 6.141187 9.723938 8.290537 12.754842 12.909554 21 C 1.451868 5.787811 3.799260 7.707466 8.002522 22 C 4.309641 6.816677 6.615522 9.915790 9.641986 23 C 2.451925 5.640849 4.801611 8.034889 7.928165 24 C 4.810980 7.432490 7.193023 10.076178 9.548801 25 C 3.820916 6.991408 6.180978 9.138829 8.764230 26 C 5.102375 8.682830 7.399724 11.601318 11.643364 27 C 7.038548 10.157409 9.066272 13.484055 13.637054 28 C 5.984523 8.297042 8.077352 11.826464 11.726425 29 C 6.899139 9.389408 8.903059 12.953415 12.977530 30 H 5.718124 0.989805 5.026137 3.811319 4.098141 31 H 3.297743 3.827112 0.986940 4.578361 6.189478 32 H 7.954537 4.768498 7.449798 3.284576 0.972402 33 H 6.201039 3.841177 4.559085 0.985410 3.303437 34 H 5.481068 7.149992 7.620076 9.424946 8.473882 35 H 5.151412 7.981783 7.255592 9.409805 8.721271 36 H 6.479541 10.382595 8.575346 13.217709 13.457585 37 H 2.089997 6.141698 4.006754 7.472060 7.705469 38 H 2.037675 6.654851 4.281132 8.656973 9.067128 39 H 4.906456 6.591983 7.045352 9.946869 9.536487 40 H 2.675065 4.841588 4.692610 7.211166 6.928814 41 H 5.647350 8.519927 8.077129 11.121628 10.579418 42 H 4.029383 7.781454 6.401372 9.761573 9.543056 43 H 6.179225 7.835691 8.171491 11.526279 11.308274 44 H 7.740464 9.850206 9.624983 13.577953 13.596698 11 12 13 14 15 11 O 0.000000 12 O 2.631231 0.000000 13 O 3.197195 3.546898 0.000000 14 O 8.541455 7.591724 6.676158 0.000000 15 O 6.667511 4.830301 5.059454 3.721496 0.000000 16 O 9.083268 8.656332 8.265260 3.562927 6.223600 17 O 4.354497 4.282994 3.007662 9.084991 6.609466 18 O 7.490221 8.539000 6.085061 12.034819 10.492810 19 N 3.588419 4.786103 2.355114 8.952802 7.278238 20 N 5.645253 6.336438 4.185572 10.391423 8.454642 21 C 4.577671 3.268104 2.406632 5.699632 3.063241 22 C 2.385793 3.618909 1.414583 7.968219 6.292960 23 C 3.110192 2.414825 1.429225 6.206530 3.992368 24 C 1.414741 2.465845 2.394925 8.453734 6.276130 25 C 2.426898 1.427693 2.378969 7.571236 4.945139 26 C 4.399434 4.977518 2.970508 9.374346 7.306320 27 C 6.302742 7.404949 4.918649 11.047104 9.485109 28 C 4.408934 6.016383 3.328531 9.593043 8.348818 29 C 5.672229 7.182866 4.476183 10.589182 9.364652 30 H 7.884453 7.755185 6.693968 2.986085 5.603508 31 H 8.299768 7.177711 5.934351 1.919267 3.002720 32 H 9.008735 8.284503 8.982722 5.218275 6.539826 33 H 9.739842 8.585286 8.346148 2.071337 4.684836 34 H 0.977130 1.969762 3.615200 8.323345 6.255339 35 H 3.181061 0.969267 4.299880 8.372080 5.360561 36 H 6.344880 6.727634 4.857897 10.838069 8.696795 37 H 4.926290 3.034030 3.350454 5.768508 2.541298 38 H 4.982868 3.841327 2.588535 6.496729 3.888909 39 H 2.337389 4.179899 2.065177 8.085052 6.832422 40 H 3.090287 2.441171 2.076705 5.608335 3.719237 41 H 2.078719 3.066546 3.239377 9.484924 7.129310 42 H 3.315992 2.090162 2.898298 8.098502 5.179176 43 H 4.217386 6.131822 3.458434 9.394777 8.463982 44 H 6.422486 8.122528 5.335630 11.195808 10.238427 16 17 18 19 20 16 O 0.000000 17 O 11.076568 0.000000 18 O 13.964494 4.569799 0.000000 19 N 10.446423 2.306871 4.061142 0.000000 20 N 12.359400 2.284323 2.286954 2.334262 0.000000 21 C 7.948019 3.584877 7.522284 4.333183 5.418673 22 C 9.218541 2.796554 5.528496 1.470224 3.693929 23 C 7.831245 3.343799 7.197483 3.468058 5.100029 24 C 9.539848 2.943227 6.419269 2.563678 4.406549 25 C 8.980135 2.939500 7.158407 3.458574 4.950906 26 C 11.226551 1.223773 3.591158 1.399143 1.378770 27 C 12.866217 3.619714 1.218519 2.845756 1.414571 28 C 10.916352 3.548865 3.576494 1.383176 2.675447 29 C 12.078779 4.070351 2.395987 2.408452 2.385967 30 H 1.982108 9.594915 12.146995 8.787006 10.667246 31 H 5.426251 7.930809 10.826138 8.102176 9.194922 32 H 2.670116 11.566501 14.999388 11.156612 13.163351 33 H 2.998552 10.728572 13.962907 10.680422 12.216628 34 H 8.796587 4.758626 8.285658 4.367860 6.324158 35 H 9.488205 4.429729 8.779705 5.248415 6.553424 36 H 12.996647 2.471632 2.482159 3.240734 1.014249 37 H 7.994353 4.185166 8.398601 5.207016 6.221713 38 H 8.931663 2.876423 6.741739 4.004120 4.647940 39 H 8.962068 3.842770 5.920308 2.052978 4.386212 40 H 6.874606 4.407756 8.105883 4.234251 6.081102 41 H 10.632606 2.730316 6.022526 2.635394 4.051345 42 H 9.809552 2.330495 6.830974 3.584281 4.554319 43 H 10.397348 4.384708 4.508672 2.081767 3.757184 44 H 12.545859 5.151899 2.704620 3.389389 3.376889 21 22 23 24 25 21 C 0.000000 22 C 3.570866 0.000000 23 C 1.516580 2.347490 0.000000 24 C 3.723325 1.545974 2.414674 0.000000 25 C 2.536038 2.435756 1.538431 1.548907 0.000000 26 C 4.245215 2.474676 3.778369 3.100205 3.583066 27 C 6.491780 4.312881 6.052333 5.245224 6.026499 28 C 5.505581 2.468540 4.621712 3.686248 4.753163 29 C 6.460197 3.732511 5.765148 4.860011 5.863431 30 H 6.697993 7.665035 6.511447 8.219718 7.800802 31 H 4.633831 7.330723 5.513378 7.896879 6.906108 32 H 8.463235 9.767468 8.224667 9.664820 9.012365 33 H 7.218379 9.564286 7.670494 9.827874 8.865400 34 H 4.495790 3.099975 3.122979 1.921052 2.309581 35 H 3.850239 4.247668 3.205514 2.927362 1.963890 36 H 5.707797 4.493146 5.601864 5.030459 5.373351 37 H 1.093943 4.369926 2.152417 4.176240 2.735227 38 H 1.091478 3.612606 2.148392 3.879096 2.839990 39 H 4.371360 1.094194 3.036576 2.144862 3.238611 40 H 2.158107 2.913570 1.098978 2.896438 2.156492 41 H 4.456252 2.203761 3.335755 1.097034 2.215249 42 H 2.606273 2.967848 2.183094 2.181364 1.090698 43 H 5.817247 2.580851 4.766052 3.831526 5.004422 44 H 7.409594 4.593396 6.678907 5.758470 6.838616 26 27 28 29 30 26 C 0.000000 27 C 2.518460 0.000000 28 C 2.418364 2.429772 0.000000 29 C 2.846650 1.454941 1.349402 0.000000 30 H 9.613590 11.076455 9.150571 10.258718 0.000000 31 H 8.284889 9.924159 8.818440 9.679535 4.495198 32 H 11.890720 13.831330 11.812874 13.087396 4.183870 33 H 11.115862 12.936814 11.384953 12.456628 3.663930 34 H 5.019593 7.103374 5.303335 6.562429 7.774454 35 H 5.250602 7.697962 6.522383 7.609157 8.666261 36 H 2.028978 2.072285 3.689601 3.306255 11.342915 37 H 5.027529 7.384893 6.450330 7.418355 6.982267 38 H 3.608346 5.794289 5.193696 5.972743 7.597869 39 H 3.338229 4.712505 2.461948 3.811192 7.373927 40 H 4.758784 6.933024 5.245002 6.477857 5.645354 41 H 2.888029 4.921843 3.722962 4.709024 9.314017 42 H 3.273610 5.787973 4.959927 5.892477 8.628428 43 H 3.359235 3.432143 1.084500 2.131361 8.627819 44 H 3.928195 2.187183 2.125590 1.081609 10.681898 31 32 33 34 35 31 H 0.000000 32 H 6.889901 0.000000 33 H 3.696764 4.107500 0.000000 34 H 8.155865 8.479835 9.361409 0.000000 35 H 7.886557 8.961246 9.291223 2.503784 0.000000 36 H 9.516999 13.764913 12.651718 6.938910 6.835150 37 H 4.770198 8.223723 7.043653 4.632418 3.465391 38 H 5.208686 9.541122 8.107229 5.028915 4.265474 39 H 7.663628 9.561236 9.646922 3.182948 4.882256 40 H 5.242751 7.176628 6.933483 2.939493 3.375150 41 H 8.831056 10.695330 10.867272 2.570549 3.211236 42 H 7.211380 9.861558 9.430228 3.238086 2.184512 43 H 8.824013 11.317634 11.136036 5.150118 6.732989 44 H 10.356144 13.660407 13.082027 7.351965 8.581149 36 37 38 39 40 36 H 0.000000 37 H 6.416179 0.000000 38 H 4.812748 1.794062 0.000000 39 H 5.284323 5.171548 4.554044 0.000000 40 H 6.645244 2.539083 3.057373 3.268063 0.000000 41 H 4.592053 4.852762 4.401219 2.816367 3.940174 42 H 4.787259 2.706771 2.536553 3.942271 3.030841 43 H 4.770836 6.763199 5.693848 2.099784 5.177224 44 H 4.219720 8.396157 6.961343 4.472097 7.310640 41 42 43 44 41 H 0.000000 42 H 2.394420 0.000000 43 H 4.045785 5.423418 0.000000 44 H 5.628441 6.932800 2.488071 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.412999 -0.745618 0.620652 2 15 0 -1.409582 -1.257769 -1.386304 3 15 0 -5.804988 0.633078 0.713223 4 8 0 -1.944285 -0.546572 0.059248 5 8 0 -4.225809 0.615019 0.222219 6 8 0 0.153606 -1.318018 -1.132332 7 8 0 -3.213120 -0.657848 2.190743 8 8 0 -1.809102 -2.783326 -1.186752 9 8 0 -6.531226 -0.351412 -0.296795 10 8 0 -6.344247 2.048626 0.228881 11 8 0 2.579795 3.326697 0.567248 12 8 0 1.422006 2.914468 -1.759332 13 8 0 2.203401 0.160274 0.334546 14 8 0 -4.129489 -1.934684 0.057509 15 8 0 -1.897221 -0.503639 -2.553740 16 8 0 -5.852166 0.355889 2.174136 17 8 0 4.600210 0.057067 -1.479479 18 8 0 7.868578 -1.959842 0.996993 19 7 0 4.504920 0.308272 0.811693 20 7 0 6.210112 -0.929015 -0.193404 21 6 0 1.044338 -0.331457 -1.716466 22 6 0 3.230420 1.038800 0.752244 23 6 0 1.418523 0.739545 -0.710010 24 6 0 3.193565 2.283039 -0.164569 25 6 0 2.276844 1.852098 -1.336331 26 6 0 5.068529 -0.177080 -0.373372 27 6 0 6.856673 -1.281217 1.014455 28 6 0 5.057214 -0.010137 2.039196 29 6 0 6.175830 -0.750503 2.185629 30 1 0 -4.067651 -0.387990 2.611060 31 1 0 -2.751183 -2.862330 -0.903391 32 1 0 -6.396386 2.676070 0.969935 33 1 0 -6.002280 -1.176534 -0.398889 34 1 0 1.953111 3.745767 -0.054388 35 1 0 1.828189 3.350712 -2.523652 36 1 0 6.632462 -1.281112 -1.045665 37 1 0 0.565021 0.124379 -2.587776 38 1 0 1.935992 -0.883443 -2.019102 39 1 0 3.042284 1.379600 1.774849 40 1 0 0.512386 1.194008 -0.285588 41 1 0 4.197001 2.573412 -0.499653 42 1 0 2.875962 1.468125 -2.162917 43 1 0 4.520328 0.391164 2.891752 44 1 0 6.584003 -0.972093 3.162446 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2916278 0.0526654 0.0514388 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3707.1712903649 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17441963 A.U. after 9 cycles Convg = 0.9171D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000028525 RMS 0.000006257 Step number 66 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.13D+01 RLast= 8.39D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00114 0.00144 0.00238 0.00342 0.00354 Eigenvalues --- 0.00477 0.00502 0.00613 0.00872 0.00957 Eigenvalues --- 0.01206 0.01401 0.01739 0.02336 0.02582 Eigenvalues --- 0.02620 0.02653 0.02673 0.02801 0.03239 Eigenvalues --- 0.03453 0.03515 0.03806 0.04287 0.04390 Eigenvalues --- 0.04738 0.05211 0.05298 0.05382 0.05469 Eigenvalues --- 0.05708 0.05839 0.06050 0.06456 0.06607 Eigenvalues --- 0.06979 0.07768 0.08367 0.08919 0.11224 Eigenvalues --- 0.12144 0.13552 0.13958 0.14396 0.14752 Eigenvalues --- 0.14865 0.15348 0.15695 0.15790 0.15939 Eigenvalues --- 0.15999 0.16014 0.16094 0.16236 0.16372 Eigenvalues --- 0.16474 0.17162 0.17351 0.17604 0.17647 Eigenvalues --- 0.18550 0.18806 0.19150 0.20840 0.21282 Eigenvalues --- 0.21667 0.21812 0.22223 0.22403 0.22801 Eigenvalues --- 0.23257 0.23575 0.23735 0.24750 0.24936 Eigenvalues --- 0.25167 0.25396 0.26073 0.28132 0.28446 Eigenvalues --- 0.30069 0.32095 0.33719 0.33846 0.34147 Eigenvalues --- 0.34326 0.34444 0.34904 0.36598 0.37181 Eigenvalues --- 0.38718 0.40766 0.42307 0.46348 0.46716 Eigenvalues --- 0.48293 0.48507 0.48965 0.51069 0.51250 Eigenvalues --- 0.51665 0.52516 0.53728 0.55420 0.57086 Eigenvalues --- 0.59022 0.60962 0.61585 0.62308 0.66167 Eigenvalues --- 0.73236 0.77514 0.77887 0.78792 0.85013 Eigenvalues --- 0.90063 0.93466 0.94350 0.95378 0.96489 Eigenvalues --- 0.97673 0.98676 1.00052 1.00503 1.01307 Eigenvalues --- 1.032841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.93146 -0.70775 -0.30184 -0.19415 0.83915 DIIS coeff's: -0.45221 -0.13700 0.00318 0.11419 -0.09477 DIIS coeff's: -0.02585 0.02695 0.00497 -0.00710 0.00075 Cosine: 0.964 > 0.500 Length: 0.942 GDIIS step was calculated using 15 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00638837 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99503 0.00002 -0.00003 0.00006 0.00003 2.99506 R2 3.08827 -0.00003 -0.00010 -0.00001 -0.00011 3.08816 R3 2.99558 0.00000 -0.00002 -0.00000 -0.00002 2.99556 R4 2.83104 0.00001 0.00001 -0.00000 0.00000 2.83104 R5 3.20771 0.00000 -0.00012 -0.00004 -0.00015 3.20756 R6 2.99490 0.00002 0.00005 0.00005 0.00009 2.99499 R7 3.00387 -0.00000 0.00012 0.00004 0.00017 3.00403 R8 2.78336 0.00001 -0.00000 0.00001 0.00001 2.78337 R9 3.12532 0.00001 0.00014 -0.00004 0.00010 3.12542 R10 2.99793 -0.00002 -0.00007 0.00001 -0.00006 2.99786 R11 3.00530 -0.00001 -0.00012 0.00000 -0.00011 3.00518 R12 2.81139 0.00000 -0.00002 0.00000 -0.00002 2.81137 R13 2.74363 -0.00000 0.00002 -0.00000 0.00001 2.74365 R14 1.87046 -0.00002 0.00003 -0.00001 0.00002 1.87048 R15 1.86505 0.00001 -0.00004 0.00004 -0.00000 1.86504 R16 1.86215 0.00001 -0.00003 -0.00002 -0.00005 1.86211 R17 1.83757 0.00001 -0.00002 0.00001 -0.00001 1.83756 R18 2.67347 -0.00003 0.00005 -0.00006 -0.00001 2.67346 R19 1.84651 -0.00001 0.00000 -0.00000 0.00000 1.84651 R20 2.69795 -0.00000 0.00003 0.00002 0.00005 2.69800 R21 1.83165 -0.00000 0.00001 -0.00001 0.00000 1.83165 R22 2.67318 -0.00000 -0.00010 -0.00000 -0.00010 2.67307 R23 2.70084 -0.00001 -0.00002 -0.00000 -0.00002 2.70082 R24 2.31260 -0.00001 0.00001 0.00000 0.00001 2.31261 R25 2.30267 -0.00000 0.00000 0.00000 0.00000 2.30267 R26 2.77832 -0.00002 0.00010 0.00000 0.00010 2.77842 R27 2.64400 0.00001 -0.00007 0.00001 -0.00006 2.64393 R28 2.61382 -0.00000 -0.00000 -0.00000 -0.00001 2.61382 R29 2.60550 0.00000 0.00001 -0.00000 0.00001 2.60551 R30 2.67315 -0.00000 -0.00001 -0.00000 -0.00001 2.67314 R31 1.91665 0.00000 -0.00000 0.00000 -0.00000 1.91665 R32 2.86592 0.00000 0.00002 -0.00001 0.00001 2.86593 R33 2.06725 -0.00000 -0.00001 -0.00000 -0.00001 2.06724 R34 2.06259 0.00000 -0.00002 0.00000 -0.00002 2.06258 R35 2.92147 0.00001 0.00003 -0.00000 0.00003 2.92149 R36 2.06773 0.00000 0.00000 0.00001 0.00001 2.06773 R37 2.90721 -0.00001 0.00002 -0.00000 0.00001 2.90723 R38 2.07677 0.00000 0.00001 0.00001 0.00001 2.07678 R39 2.92701 0.00002 -0.00000 0.00009 0.00008 2.92709 R40 2.07309 0.00000 -0.00000 -0.00000 -0.00000 2.07309 R41 2.06112 0.00000 0.00001 -0.00000 0.00001 2.06113 R42 2.74944 0.00001 -0.00000 0.00001 0.00001 2.74945 R43 2.55000 -0.00000 0.00000 0.00000 0.00000 2.55000 R44 2.04941 0.00000 -0.00000 0.00000 -0.00000 2.04941 R45 2.04395 0.00000 -0.00000 0.00000 0.00000 2.04395 A1 1.84417 0.00000 -0.00010 -0.00003 -0.00013 1.84403 A2 1.79984 0.00000 0.00001 0.00002 0.00003 1.79987 A3 1.99295 -0.00001 0.00001 0.00000 0.00001 1.99296 A4 1.83185 -0.00000 0.00009 -0.00003 0.00007 1.83191 A5 1.90849 0.00001 -0.00001 0.00004 0.00002 1.90851 A6 2.06754 0.00000 -0.00000 -0.00001 -0.00001 2.06753 A7 1.76212 0.00000 0.00000 -0.00006 -0.00006 1.76206 A8 1.78854 -0.00001 -0.00008 0.00002 -0.00006 1.78848 A9 1.93498 0.00001 0.00014 0.00007 0.00020 1.93518 A10 1.76328 0.00000 0.00005 0.00005 0.00010 1.76338 A11 2.06353 -0.00000 -0.00003 -0.00004 -0.00007 2.06346 A12 2.10328 -0.00000 -0.00007 -0.00004 -0.00011 2.10317 A13 1.81452 0.00000 -0.00007 0.00004 -0.00004 1.81448 A14 1.81633 -0.00000 0.00008 -0.00002 0.00006 1.81639 A15 1.89629 -0.00000 -0.00003 -0.00002 -0.00005 1.89624 A16 1.77546 0.00000 -0.00009 -0.00001 -0.00010 1.77536 A17 2.08868 -0.00000 0.00005 -0.00002 0.00003 2.08872 A18 2.04222 0.00000 0.00006 0.00004 0.00010 2.04231 A19 2.14236 -0.00003 -0.00010 -0.00008 -0.00018 2.14218 A20 1.99502 -0.00001 0.00003 -0.00001 0.00002 1.99505 A21 2.11160 0.00001 -0.00010 0.00002 -0.00009 2.11151 A22 1.90375 0.00000 -0.00004 0.00001 -0.00004 1.90371 A23 1.93134 -0.00000 -0.00014 -0.00001 -0.00015 1.93119 A24 1.91757 -0.00000 0.00003 0.00008 0.00011 1.91768 A25 1.93952 -0.00000 0.00013 0.00003 0.00015 1.93967 A26 1.83956 -0.00000 -0.00005 -0.00010 -0.00014 1.83942 A27 1.89402 0.00001 -0.00000 0.00002 0.00001 1.89404 A28 1.94207 0.00000 0.00005 0.00005 0.00009 1.94216 A29 2.07981 -0.00001 -0.00005 -0.00002 -0.00007 2.07974 A30 2.09025 0.00001 0.00002 0.00002 0.00004 2.09029 A31 2.10711 0.00000 0.00002 -0.00000 0.00001 2.10712 A32 2.24680 -0.00000 -0.00002 0.00000 -0.00002 2.24679 A33 2.00912 -0.00000 0.00001 -0.00000 0.00001 2.00913 A34 2.02721 0.00000 0.00001 0.00000 0.00001 2.02722 A35 1.94361 0.00001 0.00029 0.00001 0.00029 1.94390 A36 1.91217 -0.00000 -0.00009 0.00005 -0.00004 1.91213 A37 1.84325 -0.00001 -0.00014 -0.00003 -0.00017 1.84308 A38 1.92028 -0.00001 -0.00010 -0.00002 -0.00012 1.92016 A39 1.91728 -0.00000 -0.00003 -0.00003 -0.00006 1.91721 A40 1.92605 0.00000 0.00009 0.00002 0.00010 1.92615 A41 1.90999 -0.00001 -0.00001 -0.00002 -0.00002 1.90996 A42 1.88327 0.00000 0.00003 -0.00001 0.00002 1.88329 A43 1.92257 0.00000 0.00001 0.00003 0.00004 1.92260 A44 2.03147 0.00000 -0.00004 -0.00002 -0.00006 2.03141 A45 1.84006 0.00000 -0.00004 0.00003 -0.00001 1.84005 A46 1.87492 -0.00000 0.00006 -0.00001 0.00005 1.87497 A47 1.91165 0.00000 0.00006 -0.00001 0.00006 1.91171 A48 1.85903 0.00000 0.00009 -0.00001 0.00008 1.85911 A49 1.91575 -0.00000 -0.00005 0.00004 -0.00001 1.91573 A50 1.95863 -0.00001 -0.00008 -0.00005 -0.00012 1.95850 A51 1.92292 0.00000 0.00006 0.00002 0.00008 1.92300 A52 1.89462 0.00000 -0.00010 0.00000 -0.00009 1.89453 A53 1.87266 0.00001 -0.00002 0.00006 0.00005 1.87271 A54 1.91751 0.00000 -0.00001 -0.00002 -0.00003 1.91747 A55 1.93860 -0.00000 -0.00003 0.00002 -0.00001 1.93859 A56 1.81195 -0.00001 0.00002 0.00001 0.00003 1.81198 A57 1.95235 0.00000 0.00001 -0.00005 -0.00004 1.95231 A58 1.96484 0.00000 0.00003 -0.00002 0.00001 1.96485 A59 1.90148 0.00000 -0.00006 0.00003 -0.00004 1.90144 A60 1.95140 -0.00000 -0.00001 -0.00006 -0.00006 1.95134 A61 1.94585 0.00000 -0.00010 0.00003 -0.00007 1.94577 A62 1.79612 0.00000 0.00002 0.00002 0.00004 1.79616 A63 1.93950 -0.00000 0.00008 -0.00003 0.00005 1.93955 A64 1.92428 0.00000 0.00009 0.00001 0.00009 1.92437 A65 2.14722 -0.00000 -0.00001 0.00000 -0.00001 2.14721 A66 2.14025 0.00000 -0.00001 -0.00001 -0.00001 2.14024 A67 1.99561 -0.00000 0.00002 0.00000 0.00002 1.99563 A68 2.10134 0.00000 0.00000 0.00001 0.00001 2.10134 A69 2.21842 -0.00000 -0.00000 -0.00001 -0.00001 2.21841 A70 1.96343 0.00000 0.00000 -0.00000 -0.00000 1.96343 A71 2.15749 -0.00000 -0.00002 0.00000 -0.00001 2.15748 A72 1.99852 -0.00000 -0.00000 0.00000 0.00000 1.99852 A73 2.12716 0.00000 0.00002 -0.00001 0.00001 2.12717 A74 2.09520 0.00000 0.00000 -0.00000 0.00000 2.09521 A75 2.06650 -0.00000 0.00000 -0.00001 -0.00001 2.06649 A76 2.12145 0.00000 -0.00001 0.00001 0.00001 2.12145 D1 -1.75941 -0.00001 -0.00056 -0.00027 -0.00083 -1.76024 D2 2.60542 -0.00001 -0.00063 -0.00024 -0.00087 2.60455 D3 0.33862 -0.00000 -0.00064 -0.00025 -0.00089 0.33773 D4 3.14117 -0.00001 -0.00000 -0.00007 -0.00008 3.14110 D5 -1.24657 -0.00001 0.00000 -0.00007 -0.00007 -1.24664 D6 0.98866 -0.00000 0.00005 -0.00008 -0.00002 0.98864 D7 2.72590 -0.00000 0.00023 -0.00012 0.00011 2.72601 D8 0.79836 -0.00001 0.00031 -0.00009 0.00023 0.79859 D9 -1.33681 -0.00001 0.00025 -0.00011 0.00015 -1.33666 D10 -2.70895 0.00000 -0.00018 0.00001 -0.00017 -2.70912 D11 -0.89329 0.00000 -0.00015 0.00005 -0.00010 -0.89339 D12 1.37302 -0.00000 -0.00021 0.00006 -0.00015 1.37287 D13 -1.75394 -0.00003 -0.00284 -0.00163 -0.00447 -1.75841 D14 2.69342 -0.00001 -0.00277 -0.00165 -0.00442 2.68901 D15 0.35878 -0.00001 -0.00269 -0.00161 -0.00430 0.35448 D16 0.87180 0.00000 0.00062 0.00018 0.00080 0.87261 D17 2.68656 0.00000 0.00061 0.00014 0.00075 2.68731 D18 -1.28591 0.00000 0.00055 0.00010 0.00066 -1.28525 D19 -1.30408 0.00001 -0.00032 -0.00006 -0.00038 -1.30446 D20 3.12637 0.00000 -0.00022 -0.00006 -0.00028 3.12609 D21 0.93842 0.00000 -0.00032 -0.00008 -0.00040 0.93802 D22 0.80215 -0.00000 -0.00025 0.00006 -0.00019 0.80197 D23 2.68545 -0.00000 -0.00022 0.00005 -0.00017 2.68528 D24 -1.31659 0.00001 -0.00018 0.00007 -0.00011 -1.31669 D25 -1.79015 -0.00001 0.00156 -0.00004 0.00153 -1.78862 D26 2.61114 -0.00001 0.00165 -0.00007 0.00158 2.61273 D27 0.30167 -0.00001 0.00162 -0.00006 0.00156 0.30323 D28 1.74114 -0.00001 -0.00276 0.00072 -0.00204 1.73910 D29 -0.38725 -0.00001 -0.00276 0.00070 -0.00206 -0.38931 D30 -2.46159 -0.00001 -0.00273 0.00067 -0.00206 -2.46366 D31 -2.36840 0.00000 0.00019 0.00008 0.00027 -2.36813 D32 -0.40947 -0.00000 0.00020 0.00011 0.00032 -0.40916 D33 1.77600 -0.00000 0.00021 0.00009 0.00029 1.77630 D34 -2.61912 -0.00000 0.00015 0.00002 0.00017 -2.61895 D35 1.69071 -0.00000 0.00017 0.00001 0.00018 1.69088 D36 -0.47233 -0.00000 0.00014 0.00002 0.00015 -0.47217 D37 -2.30119 -0.00000 0.00038 -0.00001 0.00037 -2.30082 D38 -0.07511 -0.00000 0.00034 -0.00005 0.00028 -0.07483 D39 1.96671 -0.00000 0.00043 -0.00006 0.00037 1.96708 D40 2.47895 -0.00000 -0.00046 -0.00009 -0.00055 2.47840 D41 0.35697 0.00000 -0.00046 -0.00003 -0.00049 0.35648 D42 -1.69091 0.00000 -0.00037 -0.00005 -0.00042 -1.69133 D43 1.15154 -0.00000 -0.00045 0.00009 -0.00035 1.15119 D44 -0.98854 0.00000 -0.00045 0.00014 -0.00031 -0.98885 D45 -3.06428 0.00000 -0.00047 0.00014 -0.00033 -3.06461 D46 -1.87321 -0.00000 -0.00037 0.00017 -0.00020 -1.87342 D47 2.26989 0.00000 -0.00037 0.00021 -0.00016 2.26973 D48 0.19414 0.00000 -0.00039 0.00022 -0.00018 0.19396 D49 0.09310 0.00000 0.00016 0.00013 0.00029 0.09339 D50 -3.06312 0.00000 0.00013 0.00019 0.00032 -3.06280 D51 3.11670 0.00000 0.00009 0.00005 0.00014 3.11684 D52 -0.03953 0.00000 0.00005 0.00012 0.00017 -0.03935 D53 3.06505 -0.00000 -0.00012 -0.00012 -0.00024 3.06481 D54 -0.08354 -0.00000 -0.00014 -0.00012 -0.00026 -0.08380 D55 0.04215 -0.00000 -0.00004 -0.00004 -0.00009 0.04206 D56 -3.10644 -0.00000 -0.00006 -0.00004 -0.00010 -3.10654 D57 -3.13712 -0.00000 -0.00006 -0.00009 -0.00015 -3.13726 D58 0.01904 -0.00000 -0.00003 -0.00015 -0.00018 0.01886 D59 -0.00700 0.00000 0.00003 0.00005 0.00007 -0.00692 D60 -3.13402 0.00000 0.00006 -0.00002 0.00004 -3.13398 D61 3.14134 0.00000 -0.00002 0.00009 0.00007 3.14141 D62 0.00180 0.00000 -0.00001 0.00009 0.00008 0.00188 D63 0.01132 -0.00000 -0.00010 -0.00005 -0.00015 0.01117 D64 -3.12822 -0.00000 -0.00010 -0.00004 -0.00014 -3.12837 D65 1.15529 -0.00000 -0.00015 -0.00059 -0.00074 1.15455 D66 -3.06701 -0.00000 -0.00004 -0.00063 -0.00067 -3.06768 D67 -0.95369 -0.00000 -0.00017 -0.00064 -0.00081 -0.95451 D68 -3.00422 0.00000 -0.00014 -0.00054 -0.00068 -3.00489 D69 -0.94332 0.00000 -0.00003 -0.00058 -0.00061 -0.94394 D70 1.16999 -0.00000 -0.00016 -0.00059 -0.00075 1.16924 D71 -0.88049 -0.00000 -0.00012 -0.00054 -0.00067 -0.88116 D72 1.18040 -0.00000 -0.00001 -0.00058 -0.00060 1.17980 D73 -2.98948 -0.00000 -0.00014 -0.00060 -0.00074 -2.99021 D74 1.79785 0.00000 -0.00009 0.00012 0.00004 1.79789 D75 -0.23198 0.00000 -0.00007 0.00012 0.00004 -0.23194 D76 -2.35511 0.00001 -0.00012 0.00016 0.00004 -2.35508 D77 -2.33137 -0.00001 -0.00010 0.00008 -0.00003 -2.33139 D78 1.92199 -0.00001 -0.00009 0.00007 -0.00002 1.92197 D79 -0.20114 -0.00000 -0.00014 0.00011 -0.00003 -0.20117 D80 -0.27464 -0.00000 -0.00014 0.00010 -0.00004 -0.27468 D81 -2.30447 -0.00000 -0.00013 0.00009 -0.00003 -2.30451 D82 1.85558 0.00000 -0.00018 0.00014 -0.00004 1.85554 D83 -2.55388 -0.00000 0.00042 0.00015 0.00057 -2.55331 D84 -0.48056 -0.00000 0.00040 0.00011 0.00050 -0.48006 D85 1.57872 -0.00000 0.00054 0.00011 0.00066 1.57938 D86 1.63748 -0.00000 0.00033 0.00019 0.00051 1.63800 D87 -2.57238 -0.00000 0.00030 0.00015 0.00045 -2.57194 D88 -0.51310 -0.00000 0.00045 0.00015 0.00060 -0.51250 D89 -0.49203 0.00000 0.00036 0.00019 0.00055 -0.49148 D90 1.58128 -0.00000 0.00034 0.00015 0.00049 1.58177 D91 -2.64262 0.00000 0.00049 0.00015 0.00064 -2.64198 D92 0.46195 -0.00000 -0.00025 -0.00018 -0.00043 0.46152 D93 -1.57617 -0.00000 -0.00019 -0.00019 -0.00038 -1.57655 D94 2.63705 -0.00000 -0.00033 -0.00017 -0.00050 2.63655 D95 2.46002 0.00000 -0.00027 -0.00011 -0.00038 2.45964 D96 0.42190 -0.00000 -0.00020 -0.00012 -0.00033 0.42157 D97 -1.64807 0.00000 -0.00034 -0.00010 -0.00045 -1.64852 D98 -1.70840 -0.00000 -0.00023 -0.00017 -0.00040 -1.70879 D99 2.53667 -0.00000 -0.00016 -0.00019 -0.00035 2.53632 D100 0.46670 -0.00000 -0.00030 -0.00017 -0.00047 0.46623 D101 3.14104 -0.00000 0.00003 0.00001 0.00004 3.14108 D102 -0.00937 -0.00000 0.00003 0.00001 0.00004 -0.00933 D103 -0.00276 0.00000 0.00003 0.00000 0.00003 -0.00273 D104 3.13001 -0.00000 0.00003 0.00000 0.00003 3.13005 D105 -0.01893 -0.00000 -0.00000 -0.00002 -0.00002 -0.01895 D106 3.13177 -0.00000 -0.00000 -0.00002 -0.00003 3.13174 D107 3.13016 -0.00000 0.00002 -0.00002 -0.00000 3.13016 D108 -0.00232 -0.00000 0.00002 -0.00002 -0.00001 -0.00233 Item Value Threshold Converged? Maximum Force 0.000029 0.002500 YES RMS Force 0.000006 0.001667 YES Maximum Displacement 0.030134 0.010000 NO RMS Displacement 0.006387 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.881445 0.000000 3 P 2.762440 5.225305 0.000000 4 O 1.584920 1.697366 4.089478 0.000000 5 O 1.634184 3.745247 1.653902 2.565224 0.000000 6 O 4.015046 1.584879 6.535830 2.532919 4.974890 7 O 1.585182 4.050308 3.250868 2.483094 2.553597 8 O 3.160667 1.589667 5.590324 2.563892 4.401940 9 O 3.274434 5.314148 1.586401 4.604906 2.553074 10 O 4.068580 6.156036 1.590275 5.110999 2.557995 11 O 7.251386 6.383001 8.810451 5.981478 7.335461 12 O 6.522262 5.056101 7.978887 5.166314 6.418772 13 O 5.695536 4.244322 8.028123 4.215166 6.442451 14 O 1.498122 3.152452 3.135410 2.588843 2.556808 15 O 3.525950 1.472895 5.219122 2.613880 3.792620 16 O 3.094295 5.917242 1.487715 4.534017 2.553841 17 O 8.321936 6.150939 10.648783 6.749211 9.005227 18 O 11.347359 9.602752 13.913346 9.953202 12.383114 19 N 7.988482 6.499645 10.311736 6.546949 8.751773 20 N 9.655596 7.717347 12.145907 8.163764 10.553509 21 C 5.052107 2.643616 7.333429 3.485486 5.696924 22 C 6.880577 5.600265 9.042135 5.455924 7.483881 23 C 5.229744 3.526870 7.364184 3.684199 5.722778 24 C 7.313782 5.933792 9.192255 5.872642 7.615378 25 C 6.558650 4.822771 8.430179 5.056016 6.803834 26 C 8.556499 6.643458 10.954930 7.033716 9.344095 27 C 10.286445 8.605715 12.802933 8.878540 11.265280 28 C 8.616697 7.422106 10.955676 7.292479 9.473351 29 C 9.711358 8.397866 12.142932 8.391968 10.665826 30 H 2.125573 4.878313 2.768339 3.323531 2.595789 31 H 2.690899 2.146535 4.915347 2.634663 3.941689 32 H 4.552521 6.774211 2.142350 5.570083 3.084624 33 H 2.816320 4.698167 2.133199 4.132188 2.598286 34 H 7.037543 6.173474 8.399160 5.804658 6.936085 35 H 7.365931 5.745903 8.733817 6.014966 7.196882 36 H 10.193050 8.047019 12.702727 8.675336 11.091892 37 H 5.188483 2.693419 7.197717 3.713463 5.581428 38 H 5.967440 3.425844 8.349592 4.415900 6.727603 39 H 6.893796 6.062408 8.938101 5.613495 7.466531 40 H 4.475861 3.302970 6.421644 3.034662 4.800967 41 H 8.381198 6.847418 10.262661 6.913771 8.679187 42 H 7.229156 5.137743 9.187418 5.681259 7.544255 43 H 8.327520 7.494463 10.548688 7.116882 9.139921 44 H 10.312577 9.199903 12.721993 9.080319 11.305966 6 7 8 9 10 6 O 0.000000 7 O 4.776090 0.000000 8 O 2.450168 4.229429 0.000000 9 O 6.805907 4.158718 5.386316 0.000000 10 O 7.443742 4.580098 6.777058 2.463861 0.000000 11 O 5.509680 7.227852 7.727065 9.863531 9.019976 12 O 4.463315 7.073577 6.575278 8.724032 8.069394 13 O 2.922057 5.785031 5.205474 8.769716 8.749030 14 O 4.487849 2.649648 2.766155 2.898762 4.560936 15 O 2.624774 4.926052 2.659582 5.156292 5.834734 16 O 7.056922 2.827053 6.122847 2.658349 2.625187 17 O 4.665354 8.661976 7.014377 11.200334 11.254142 18 O 8.026962 11.213950 9.953805 14.542227 14.779707 19 N 5.034883 7.899018 7.309689 11.108312 10.997469 20 N 6.139014 9.719535 8.288808 12.751532 12.904947 21 C 1.451875 5.791128 3.798448 7.708420 8.004816 22 C 4.309504 6.819761 6.617222 9.913454 9.636736 23 C 2.452183 5.646845 4.802410 8.034582 7.927556 24 C 4.811080 7.440550 7.194096 10.076098 9.548053 25 C 3.821052 7.000174 6.180999 9.140056 8.766915 26 C 5.100656 8.681128 7.398596 11.598869 11.639901 27 C 7.036685 10.151335 9.065565 13.479671 13.629783 28 C 5.983965 8.294395 8.079223 11.822289 11.717566 29 C 6.898055 9.384200 8.904141 12.948631 12.968172 30 H 5.717911 0.989815 5.025231 3.811746 4.098132 31 H 3.298013 3.826432 0.986939 4.579188 6.190220 32 H 7.953607 4.767930 7.449738 3.284816 0.972395 33 H 6.201103 3.841872 4.559683 0.985384 3.303267 34 H 5.481756 7.164308 7.621908 9.426247 8.475121 35 H 5.151787 7.995165 7.254887 9.413539 8.729734 36 H 6.476959 10.377762 8.572447 13.214776 13.454459 37 H 2.089969 6.147616 4.004499 7.474602 7.711596 38 H 2.037545 6.655808 4.280040 8.657982 9.069426 39 H 4.906744 6.595664 7.048292 9.943723 9.528598 40 H 2.675814 4.851139 4.694398 7.210602 6.927197 41 H 5.647097 8.527499 8.077507 11.121939 10.579825 42 H 4.029178 7.788555 6.400237 9.763285 9.547367 43 H 6.179361 7.834148 8.174786 11.521830 11.297670 44 H 7.739601 9.843956 9.626746 13.572483 13.585512 11 12 13 14 15 11 O 0.000000 12 O 2.631032 0.000000 13 O 3.197232 3.546785 0.000000 14 O 8.545956 7.595911 6.676706 0.000000 15 O 6.661613 4.825397 5.055433 3.720567 0.000000 16 O 9.090846 8.667521 8.263801 3.562506 6.223679 17 O 4.354503 4.283065 3.007320 9.083649 6.607813 18 O 7.490425 8.539095 6.084826 12.031194 10.491291 19 N 3.588479 4.786125 2.355092 8.952624 7.274981 20 N 5.645426 6.336540 4.185261 10.388730 8.452968 21 C 4.577882 3.268296 2.406680 5.700405 3.062304 22 C 2.385840 3.618834 1.414529 7.969509 6.288537 23 C 3.110482 2.414822 1.429215 6.208424 3.987970 24 C 1.414736 2.465851 2.394909 8.456499 6.271524 25 C 2.426900 1.427720 2.379041 7.573879 4.941188 26 C 4.399508 4.977587 2.970235 9.372872 7.304163 27 C 6.302911 7.405020 4.918452 11.044328 9.483151 28 C 4.408980 6.016370 3.328627 9.592692 8.345429 29 C 5.672336 7.182884 4.476169 10.587606 9.361867 30 H 7.896336 7.768869 6.694632 2.985984 5.603654 31 H 8.302987 7.178827 5.936099 1.919211 3.002344 32 H 9.007497 8.291832 8.976174 5.218107 6.540149 33 H 9.740988 8.587512 8.344671 2.071874 4.683871 34 H 0.977131 1.969337 3.615012 8.328414 6.249008 35 H 3.180836 0.969268 4.299890 8.376090 5.356498 36 H 6.345046 6.727751 4.857530 10.834691 8.695838 37 H 4.926515 3.034343 3.350464 5.769712 2.540738 38 H 4.982631 3.841158 2.588817 6.496743 3.890161 39 H 2.337514 4.179789 2.065157 8.087073 6.827168 40 H 3.090893 2.440904 2.076690 5.611530 3.712447 41 H 2.078708 3.066726 3.239324 9.487336 7.125367 42 H 3.315947 2.090138 2.898723 8.100246 5.176924 43 H 4.217343 6.131752 3.458712 9.395531 8.459977 44 H 6.422583 8.122533 5.335691 11.194265 10.235528 16 17 18 19 20 16 O 0.000000 17 O 11.076473 0.000000 18 O 13.956521 4.569807 0.000000 19 N 10.443895 2.306842 4.061134 0.000000 20 N 12.354822 2.284327 2.286957 2.334253 0.000000 21 C 7.950808 3.583504 7.521106 4.332719 5.417380 22 C 9.218513 2.796473 5.528522 1.470275 3.693928 23 C 7.834621 3.343117 7.197030 3.467948 5.099479 24 C 9.544988 2.943230 6.419364 2.563686 4.406649 25 C 8.986892 2.939369 7.158393 3.458636 4.950869 26 C 11.224211 1.223779 3.591160 1.399109 1.378776 27 C 12.859468 3.619709 1.218521 2.845745 1.414566 28 C 10.911263 3.548847 3.576498 1.383172 2.675451 29 C 12.071792 4.070338 2.395987 2.408442 2.385966 30 H 1.982115 9.595085 12.138866 8.786095 10.662694 31 H 5.425759 7.928874 10.824517 8.103165 9.193138 32 H 2.670517 11.565291 14.989642 11.149290 13.157169 33 H 2.998657 10.727166 13.959121 10.678627 12.213808 34 H 8.807000 4.758457 8.285741 4.367796 6.324182 35 H 9.500603 4.430099 8.780097 5.248623 6.553830 36 H 12.992312 2.471641 2.482170 3.240722 1.014249 37 H 8.000228 4.184284 8.397774 5.206780 6.220839 38 H 8.933045 2.874564 6.740404 4.003496 4.646370 39 H 8.961353 3.842713 5.920374 2.053018 4.386246 40 H 6.879614 4.407189 8.105642 4.234362 6.080732 41 H 10.638040 2.730463 6.022660 2.635327 4.051541 42 H 9.815858 2.330748 6.831266 3.584673 4.554612 43 H 10.392228 4.384681 4.508680 2.081764 3.757187 44 H 12.537395 5.151887 2.704609 3.389383 3.376885 21 22 23 24 25 21 C 0.000000 22 C 3.570726 0.000000 23 C 1.516586 2.347510 0.000000 24 C 3.723203 1.545988 2.414753 0.000000 25 C 2.535946 2.435830 1.538438 1.548950 0.000000 26 C 4.244126 2.474642 3.777880 3.100245 3.583029 27 C 6.490749 4.312908 6.051945 5.245296 6.026494 28 C 5.505313 2.468611 4.621748 3.686222 4.753240 29 C 6.459643 3.732567 5.765029 4.860025 5.863477 30 H 6.701373 7.667694 6.517161 8.227761 7.809719 31 H 4.633485 7.332711 5.514641 7.898624 6.906871 32 H 8.465076 9.761136 8.223749 9.663970 9.015365 33 H 7.218905 9.563199 7.670534 9.828337 8.866424 34 H 4.495840 3.099862 3.123030 1.920950 2.309349 35 H 3.850290 4.247738 3.205487 2.927454 1.963925 36 H 5.706246 4.493126 5.601181 5.030556 5.373266 37 H 1.093937 4.369882 2.152332 4.176268 2.735257 38 H 1.091470 3.612340 2.148347 3.878551 2.839537 39 H 4.371461 1.094198 3.036770 2.144912 3.238718 40 H 2.158178 2.913784 1.098985 2.896719 2.156435 41 H 4.455901 2.203747 3.335735 1.097032 2.215291 42 H 2.606020 2.968214 2.183136 2.181473 1.090702 43 H 5.817387 2.580936 4.766335 3.831433 5.004531 44 H 7.409192 4.593467 6.678887 5.758469 6.838680 26 27 28 29 30 26 C 0.000000 27 C 2.518450 0.000000 28 C 2.418341 2.429778 0.000000 29 C 2.846629 1.454944 1.349404 0.000000 30 H 9.611812 11.069952 9.147284 10.252842 0.000000 31 H 8.283874 9.923247 8.820276 9.680443 4.494531 32 H 11.886019 13.821993 11.801941 13.075717 4.183556 33 H 11.113852 12.933502 11.382583 12.453574 3.664641 34 H 5.019515 7.103419 5.303295 6.562443 7.789069 35 H 5.250944 7.698304 6.522531 7.609377 8.680451 36 H 2.028991 2.072285 3.689605 3.306257 11.338069 37 H 5.026850 7.384196 6.450214 7.418017 6.988493 38 H 3.606958 5.793094 5.193337 5.972095 7.599019 39 H 3.338213 4.712567 2.462018 3.811268 7.376914 40 H 4.758467 6.932859 5.245310 6.478007 5.654251 41 H 2.888140 4.921928 3.722796 4.708944 9.321785 42 H 3.273946 5.788284 4.960307 5.892831 8.635880 43 H 3.359208 3.432153 1.084500 2.131370 8.625394 44 H 3.928175 2.187183 2.125596 1.081610 10.674744 31 32 33 34 35 31 H 0.000000 32 H 6.890067 0.000000 33 H 3.697510 4.107634 0.000000 34 H 8.158739 8.482037 9.363217 0.000000 35 H 7.886906 8.971312 9.293807 2.503317 0.000000 36 H 9.514051 13.760357 12.648831 6.938918 6.835603 37 H 4.768729 8.229942 7.044974 4.632475 3.465577 38 H 5.207906 9.542653 8.107726 5.028488 4.265143 39 H 7.666884 9.551948 9.645688 3.182949 4.882261 40 H 5.245139 7.175032 6.933645 2.939798 3.374835 41 H 8.832141 10.695731 10.867840 2.570557 3.211558 42 H 7.210949 9.866131 9.431246 3.237744 2.184454 43 H 8.827338 11.304729 11.133941 5.150032 6.733016 44 H 10.357674 13.646531 13.078700 7.351990 8.581333 36 37 38 39 40 36 H 0.000000 37 H 6.415089 0.000000 38 H 4.810858 1.794115 0.000000 39 H 5.284343 5.171650 4.554023 0.000000 40 H 6.644701 2.538770 3.057425 3.268540 0.000000 41 H 4.592290 4.852679 4.400308 2.816374 3.940387 42 H 4.787481 2.706645 2.535922 3.942608 3.030721 43 H 4.770840 6.763372 5.693918 2.099854 5.177828 44 H 4.219721 8.395923 6.960880 4.472189 7.310918 41 42 43 44 41 H 0.000000 42 H 2.394471 0.000000 43 H 4.045482 5.423796 0.000000 44 H 5.628308 6.933158 2.488089 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.412997 -0.752334 0.614434 2 15 0 -1.409492 -1.244546 -1.397138 3 15 0 -5.803308 0.628211 0.722053 4 8 0 -1.943867 -0.548498 0.055795 5 8 0 -4.223893 0.613819 0.231511 6 8 0 0.153633 -1.308755 -1.143446 7 8 0 -3.213527 -0.683094 2.185491 8 8 0 -1.810452 -2.771873 -1.213988 9 8 0 -6.530411 -0.343088 -0.299990 10 8 0 -6.340492 2.050072 0.254379 11 8 0 2.582802 3.325890 0.581598 12 8 0 1.427271 2.926041 -1.748036 13 8 0 2.201815 0.161108 0.334008 14 8 0 -4.130744 -1.933898 0.037273 15 8 0 -1.896133 -0.477710 -2.556690 16 8 0 -5.851432 0.333592 2.179509 17 8 0 4.600513 0.062159 -1.477187 18 8 0 7.862272 -1.971601 0.994227 19 7 0 4.502890 0.303308 0.814938 20 7 0 6.207042 -0.932609 -0.193580 21 6 0 1.045799 -0.319806 -1.721340 22 6 0 3.229554 1.036100 0.757130 23 6 0 1.419478 0.746074 -0.709265 24 6 0 3.195938 2.284571 -0.154062 25 6 0 2.280149 1.860456 -1.329095 26 6 0 5.067059 -0.177769 -0.371563 27 6 0 6.851569 -1.291232 1.013471 28 6 0 5.053183 -0.021420 2.041679 29 6 0 6.170321 -0.764400 2.186166 30 1 0 -4.067929 -0.417239 2.608635 31 1 0 -2.752885 -2.852935 -0.932390 32 1 0 -6.390863 2.669242 1.002473 33 1 0 -6.002553 -1.167599 -0.411925 34 1 0 1.957513 3.748512 -0.039038 35 1 0 1.834931 3.365341 -2.509817 36 1 0 6.629816 -1.281637 -1.046893 37 1 0 0.567961 0.140683 -2.591007 38 1 0 1.937463 -0.870965 -2.025423 39 1 0 3.040573 1.372494 1.781041 40 1 0 0.513180 1.199760 -0.284341 41 1 0 4.200312 2.574850 -0.486404 42 1 0 2.879757 1.479718 -2.156827 43 1 0 4.516021 0.377128 2.895350 44 1 0 6.576989 -0.990954 3.162472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2910973 0.0526821 0.0514670 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3707.1936943777 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17441587 A.U. after 10 cycles Convg = 0.4520D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000036582 RMS 0.000007851 Step number 67 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.53D+01 RLast= 9.70D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00090 0.00154 0.00159 0.00339 0.00354 Eigenvalues --- 0.00456 0.00483 0.00547 0.00871 0.00935 Eigenvalues --- 0.01202 0.01407 0.01767 0.02204 0.02520 Eigenvalues --- 0.02616 0.02627 0.02668 0.02810 0.03120 Eigenvalues --- 0.03420 0.03474 0.03777 0.04286 0.04387 Eigenvalues --- 0.04732 0.05229 0.05288 0.05378 0.05461 Eigenvalues --- 0.05708 0.05837 0.06021 0.06328 0.06617 Eigenvalues --- 0.06984 0.07771 0.08338 0.08915 0.11211 Eigenvalues --- 0.12114 0.13546 0.13985 0.14395 0.14758 Eigenvalues --- 0.14899 0.15349 0.15696 0.15816 0.15939 Eigenvalues --- 0.16010 0.16026 0.16096 0.16231 0.16377 Eigenvalues --- 0.16494 0.17131 0.17346 0.17586 0.17718 Eigenvalues --- 0.18469 0.18877 0.19158 0.20846 0.21306 Eigenvalues --- 0.21705 0.22025 0.22209 0.22391 0.22857 Eigenvalues --- 0.23445 0.23638 0.23784 0.24672 0.24937 Eigenvalues --- 0.25111 0.25401 0.26503 0.28388 0.28587 Eigenvalues --- 0.30124 0.32091 0.33717 0.33854 0.34142 Eigenvalues --- 0.34325 0.34466 0.34902 0.37033 0.37189 Eigenvalues --- 0.38704 0.41101 0.42387 0.45626 0.46751 Eigenvalues --- 0.48192 0.48503 0.48978 0.51078 0.51242 Eigenvalues --- 0.51638 0.52255 0.53983 0.55410 0.57904 Eigenvalues --- 0.59597 0.61020 0.61596 0.62433 0.66497 Eigenvalues --- 0.73942 0.77578 0.78498 0.79896 0.85584 Eigenvalues --- 0.90076 0.93481 0.94310 0.95371 0.97275 Eigenvalues --- 0.98376 0.99851 1.00136 1.01096 1.02513 Eigenvalues --- 1.032951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.57025 -2.35782 0.80018 -0.30254 -0.06447 DIIS coeff's: 0.64634 -0.05605 -0.36884 0.06465 0.08321 DIIS coeff's: -0.00199 -0.00897 0.02348 -0.04041 0.01518 DIIS coeff's: -0.00219 Cosine: 0.675 > 0.500 Length: 1.097 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00692750 RMS(Int)= 0.00000665 Iteration 2 RMS(Cart)= 0.00001275 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99506 0.00004 0.00003 0.00003 0.00006 2.99512 R2 3.08816 -0.00001 -0.00016 0.00002 -0.00014 3.08802 R3 2.99556 0.00001 0.00002 0.00000 0.00002 2.99558 R4 2.83104 0.00001 0.00003 -0.00001 0.00002 2.83106 R5 3.20756 -0.00000 -0.00009 -0.00003 -0.00012 3.20744 R6 2.99499 -0.00001 0.00009 -0.00001 0.00008 2.99507 R7 3.00403 -0.00004 0.00006 -0.00001 0.00005 3.00408 R8 2.78337 0.00001 0.00002 0.00000 0.00002 2.78339 R9 3.12542 -0.00001 0.00017 -0.00005 0.00012 3.12554 R10 2.99786 0.00001 -0.00006 0.00003 -0.00003 2.99783 R11 3.00518 0.00003 -0.00008 0.00004 -0.00004 3.00514 R12 2.81137 0.00000 -0.00001 -0.00001 -0.00002 2.81136 R13 2.74365 -0.00001 0.00001 -0.00004 -0.00003 2.74362 R14 1.87048 -0.00003 -0.00006 -0.00001 -0.00007 1.87041 R15 1.86504 0.00001 0.00004 -0.00001 0.00003 1.86508 R16 1.86211 0.00003 0.00004 -0.00003 0.00002 1.86212 R17 1.83756 0.00001 0.00002 -0.00000 0.00002 1.83758 R18 2.67346 -0.00003 -0.00013 0.00002 -0.00012 2.67335 R19 1.84651 -0.00000 -0.00001 0.00001 0.00000 1.84651 R20 2.69800 -0.00001 -0.00006 0.00002 -0.00004 2.69796 R21 1.83165 -0.00000 -0.00000 0.00000 0.00000 1.83165 R22 2.67307 0.00001 -0.00001 0.00003 0.00002 2.67310 R23 2.70082 -0.00001 -0.00004 -0.00006 -0.00011 2.70072 R24 2.31261 -0.00001 -0.00002 -0.00001 -0.00003 2.31258 R25 2.30267 -0.00000 0.00000 0.00000 0.00000 2.30268 R26 2.77842 -0.00003 -0.00008 -0.00005 -0.00012 2.77829 R27 2.64393 0.00002 0.00005 0.00000 0.00005 2.64399 R28 2.61382 -0.00000 -0.00001 0.00000 -0.00001 2.61380 R29 2.60551 -0.00000 0.00002 -0.00001 0.00001 2.60552 R30 2.67314 -0.00000 -0.00002 -0.00000 -0.00003 2.67312 R31 1.91665 0.00000 0.00000 0.00000 0.00000 1.91666 R32 2.86593 0.00000 0.00004 -0.00002 0.00002 2.86595 R33 2.06724 -0.00000 -0.00001 -0.00001 -0.00001 2.06723 R34 2.06258 0.00000 -0.00001 0.00001 0.00000 2.06258 R35 2.92149 0.00001 0.00007 0.00003 0.00010 2.92160 R36 2.06773 0.00000 0.00003 -0.00000 0.00002 2.06776 R37 2.90723 0.00000 -0.00004 0.00003 -0.00001 2.90722 R38 2.07678 0.00000 -0.00000 0.00003 0.00003 2.07681 R39 2.92709 0.00002 0.00010 0.00006 0.00016 2.92725 R40 2.07309 0.00000 0.00001 -0.00001 0.00000 2.07310 R41 2.06113 0.00000 0.00001 -0.00000 0.00001 2.06114 R42 2.74945 0.00001 0.00004 -0.00001 0.00003 2.74947 R43 2.55000 -0.00000 -0.00001 -0.00000 -0.00001 2.55000 R44 2.04941 0.00000 0.00001 -0.00000 0.00001 2.04941 R45 2.04395 0.00000 -0.00000 0.00000 0.00000 2.04395 A1 1.84403 0.00000 -0.00004 -0.00004 -0.00008 1.84396 A2 1.79987 -0.00000 -0.00005 0.00003 -0.00002 1.79985 A3 1.99296 -0.00000 0.00003 -0.00002 0.00001 1.99298 A4 1.83191 -0.00001 0.00001 0.00002 0.00004 1.83195 A5 1.90851 0.00001 0.00012 0.00001 0.00012 1.90864 A6 2.06753 -0.00000 -0.00008 -0.00000 -0.00008 2.06745 A7 1.76206 -0.00001 -0.00010 -0.00001 -0.00012 1.76194 A8 1.78848 -0.00000 0.00001 0.00001 0.00003 1.78850 A9 1.93518 0.00001 0.00013 0.00002 0.00014 1.93532 A10 1.76338 0.00001 0.00003 0.00004 0.00007 1.76345 A11 2.06346 0.00000 -0.00004 -0.00002 -0.00006 2.06340 A12 2.10317 -0.00001 -0.00003 -0.00003 -0.00007 2.10310 A13 1.81448 0.00000 -0.00004 0.00000 -0.00003 1.81445 A14 1.81639 -0.00000 -0.00007 -0.00001 -0.00008 1.81632 A15 1.89624 -0.00000 -0.00002 -0.00001 -0.00004 1.89620 A16 1.77536 0.00001 0.00005 0.00002 0.00007 1.77543 A17 2.08872 -0.00000 0.00001 -0.00000 0.00001 2.08872 A18 2.04231 0.00000 0.00005 0.00000 0.00006 2.04237 A19 2.14218 -0.00002 0.00005 -0.00010 -0.00005 2.14213 A20 1.99505 -0.00001 -0.00006 -0.00002 -0.00008 1.99497 A21 2.11151 0.00002 -0.00004 0.00001 -0.00003 2.11148 A22 1.90371 0.00001 -0.00001 0.00000 -0.00001 1.90370 A23 1.93119 0.00001 -0.00006 0.00004 -0.00002 1.93117 A24 1.91768 -0.00000 0.00001 0.00001 0.00002 1.91770 A25 1.93967 -0.00001 -0.00001 0.00001 -0.00001 1.93966 A26 1.83942 0.00000 0.00003 -0.00008 -0.00004 1.83938 A27 1.89404 0.00000 0.00008 -0.00005 0.00003 1.89407 A28 1.94216 0.00000 -0.00004 -0.00001 -0.00005 1.94210 A29 2.07974 0.00000 -0.00004 -0.00001 -0.00004 2.07969 A30 2.09029 -0.00000 0.00002 0.00001 0.00003 2.09032 A31 2.10712 -0.00000 0.00002 -0.00001 0.00001 2.10713 A32 2.24679 0.00000 0.00000 0.00001 0.00001 2.24680 A33 2.00913 -0.00000 -0.00001 0.00000 -0.00001 2.00912 A34 2.02722 -0.00000 0.00001 -0.00001 0.00001 2.02722 A35 1.94390 0.00000 0.00027 -0.00002 0.00025 1.94415 A36 1.91213 0.00000 -0.00003 0.00001 -0.00002 1.91211 A37 1.84308 -0.00000 -0.00021 -0.00001 -0.00022 1.84286 A38 1.92016 -0.00000 -0.00007 -0.00001 -0.00008 1.92008 A39 1.91721 0.00000 -0.00007 0.00002 -0.00004 1.91717 A40 1.92615 0.00000 0.00010 0.00002 0.00012 1.92628 A41 1.90996 -0.00000 -0.00008 -0.00006 -0.00014 1.90982 A42 1.88329 -0.00000 -0.00001 -0.00001 -0.00001 1.88328 A43 1.92260 0.00000 0.00009 -0.00000 0.00008 1.92269 A44 2.03141 0.00001 -0.00001 0.00006 0.00005 2.03146 A45 1.84005 -0.00000 0.00007 -0.00000 0.00007 1.84012 A46 1.87497 -0.00000 -0.00005 0.00001 -0.00004 1.87493 A47 1.91171 -0.00000 0.00001 -0.00010 -0.00009 1.91162 A48 1.85911 0.00000 -0.00007 -0.00001 -0.00008 1.85904 A49 1.91573 -0.00000 0.00005 0.00006 0.00011 1.91585 A50 1.95850 -0.00000 0.00003 0.00002 0.00005 1.95855 A51 1.92300 -0.00000 0.00003 0.00005 0.00007 1.92308 A52 1.89453 0.00000 -0.00005 -0.00001 -0.00006 1.89446 A53 1.87271 0.00001 0.00007 0.00005 0.00012 1.87283 A54 1.91747 -0.00000 -0.00001 -0.00002 -0.00003 1.91744 A55 1.93859 0.00000 0.00009 -0.00003 0.00006 1.93864 A56 1.81198 -0.00001 -0.00005 -0.00000 -0.00005 1.81193 A57 1.95231 0.00000 -0.00006 0.00001 -0.00004 1.95227 A58 1.96485 0.00000 -0.00005 -0.00001 -0.00006 1.96479 A59 1.90144 0.00000 0.00004 0.00001 0.00006 1.90150 A60 1.95134 -0.00000 -0.00005 -0.00001 -0.00005 1.95129 A61 1.94577 0.00000 0.00009 -0.00004 0.00005 1.94582 A62 1.79616 -0.00000 -0.00005 -0.00003 -0.00008 1.79608 A63 1.93955 -0.00000 -0.00004 0.00006 0.00002 1.93957 A64 1.92437 0.00000 -0.00001 0.00000 -0.00000 1.92437 A65 2.14721 -0.00000 0.00001 -0.00001 -0.00000 2.14721 A66 2.14024 0.00000 0.00001 0.00001 0.00002 2.14027 A67 1.99563 -0.00000 -0.00002 -0.00000 -0.00002 1.99561 A68 2.10134 0.00000 0.00001 -0.00001 0.00001 2.10135 A69 2.21841 -0.00000 -0.00002 0.00001 -0.00002 2.21839 A70 1.96343 0.00000 0.00001 0.00000 0.00001 1.96344 A71 2.15748 0.00000 -0.00000 0.00000 0.00000 2.15748 A72 1.99852 -0.00000 -0.00000 -0.00000 -0.00001 1.99851 A73 2.12717 -0.00000 0.00001 0.00000 0.00001 2.12718 A74 2.09521 0.00000 -0.00000 -0.00000 -0.00001 2.09520 A75 2.06649 -0.00000 -0.00004 0.00001 -0.00002 2.06647 A76 2.12145 0.00000 0.00004 -0.00001 0.00003 2.12148 D1 -1.76024 -0.00001 -0.00102 0.00001 -0.00101 -1.76126 D2 2.60455 -0.00000 -0.00100 -0.00002 -0.00102 2.60353 D3 0.33773 0.00000 -0.00088 -0.00003 -0.00090 0.33683 D4 3.14110 -0.00001 -0.00035 -0.00003 -0.00038 3.14072 D5 -1.24664 -0.00001 -0.00041 -0.00000 -0.00041 -1.24705 D6 0.98864 -0.00001 -0.00043 0.00002 -0.00042 0.98822 D7 2.72601 -0.00000 0.00040 -0.00008 0.00032 2.72633 D8 0.79859 -0.00000 0.00045 -0.00006 0.00040 0.79898 D9 -1.33666 -0.00001 0.00034 -0.00008 0.00026 -1.33640 D10 -2.70912 -0.00000 0.00034 -0.00005 0.00029 -2.70883 D11 -0.89339 0.00000 0.00034 -0.00001 0.00034 -0.89305 D12 1.37287 -0.00000 0.00039 -0.00003 0.00036 1.37323 D13 -1.75841 -0.00001 -0.00090 -0.00084 -0.00175 -1.76016 D14 2.68901 -0.00001 -0.00090 -0.00087 -0.00177 2.68724 D15 0.35448 -0.00001 -0.00084 -0.00084 -0.00169 0.35279 D16 0.87261 0.00001 0.00029 0.00008 0.00037 0.87298 D17 2.68731 -0.00000 0.00020 0.00007 0.00027 2.68758 D18 -1.28525 0.00000 0.00013 0.00006 0.00020 -1.28505 D19 -1.30446 0.00001 -0.00032 -0.00000 -0.00033 -1.30479 D20 3.12609 0.00000 -0.00034 -0.00002 -0.00036 3.12573 D21 0.93802 0.00000 -0.00035 -0.00001 -0.00036 0.93765 D22 0.80197 0.00000 0.00054 0.00006 0.00060 0.80256 D23 2.68528 -0.00000 0.00047 0.00006 0.00053 2.68581 D24 -1.31669 0.00001 0.00059 0.00008 0.00067 -1.31602 D25 -1.78862 -0.00001 -0.00083 -0.00005 -0.00088 -1.78950 D26 2.61273 -0.00001 -0.00079 -0.00005 -0.00084 2.61189 D27 0.30323 -0.00001 -0.00088 -0.00007 -0.00095 0.30228 D28 1.73910 -0.00001 -0.00380 0.00020 -0.00360 1.73549 D29 -0.38931 -0.00001 -0.00387 0.00023 -0.00365 -0.39295 D30 -2.46366 -0.00001 -0.00386 0.00021 -0.00365 -2.46731 D31 -2.36813 0.00000 -0.00011 0.00025 0.00014 -2.36799 D32 -0.40916 -0.00000 -0.00013 0.00027 0.00013 -0.40903 D33 1.77630 -0.00000 -0.00014 0.00022 0.00008 1.77637 D34 -2.61895 -0.00000 -0.00001 -0.00024 -0.00025 -2.61919 D35 1.69088 -0.00000 0.00005 -0.00020 -0.00015 1.69073 D36 -0.47217 -0.00000 0.00002 -0.00017 -0.00015 -0.47232 D37 -2.30082 -0.00001 -0.00065 -0.00032 -0.00098 -2.30180 D38 -0.07483 -0.00000 -0.00072 -0.00029 -0.00101 -0.07584 D39 1.96708 -0.00000 -0.00074 -0.00028 -0.00102 1.96606 D40 2.47840 0.00000 0.00077 0.00024 0.00101 2.47941 D41 0.35648 0.00000 0.00077 0.00028 0.00105 0.35753 D42 -1.69133 0.00000 0.00084 0.00027 0.00111 -1.69022 D43 1.15119 0.00000 -0.00002 0.00008 0.00006 1.15125 D44 -0.98885 0.00000 0.00006 0.00009 0.00015 -0.98869 D45 -3.06461 0.00000 0.00008 0.00004 0.00012 -3.06449 D46 -1.87342 0.00000 -0.00005 0.00015 0.00010 -1.87332 D47 2.26973 0.00000 0.00003 0.00016 0.00019 2.26992 D48 0.19396 0.00000 0.00005 0.00012 0.00016 0.19413 D49 0.09339 -0.00000 0.00020 0.00000 0.00020 0.09359 D50 -3.06280 -0.00000 0.00026 -0.00005 0.00021 -3.06259 D51 3.11684 0.00000 0.00023 -0.00007 0.00016 3.11700 D52 -0.03935 0.00000 0.00030 -0.00012 0.00018 -0.03917 D53 3.06481 0.00000 -0.00008 0.00005 -0.00003 3.06477 D54 -0.08380 0.00000 -0.00008 -0.00000 -0.00008 -0.08389 D55 0.04206 0.00000 -0.00011 0.00012 0.00001 0.04208 D56 -3.10654 0.00000 -0.00011 0.00007 -0.00004 -3.10659 D57 -3.13726 -0.00000 -0.00031 -0.00003 -0.00034 -3.13760 D58 0.01886 -0.00000 -0.00038 0.00002 -0.00036 0.01851 D59 -0.00692 0.00000 0.00006 0.00006 0.00012 -0.00680 D60 -3.13398 0.00000 -0.00001 0.00011 0.00010 -3.13387 D61 3.14141 0.00000 0.00018 0.00008 0.00026 -3.14151 D62 0.00188 0.00000 0.00022 0.00008 0.00030 0.00218 D63 0.01117 0.00000 -0.00019 -0.00001 -0.00020 0.01097 D64 -3.12837 -0.00000 -0.00015 -0.00001 -0.00016 -3.12853 D65 1.15455 -0.00000 -0.00031 -0.00017 -0.00048 1.15407 D66 -3.06768 0.00000 -0.00037 -0.00023 -0.00061 -3.06829 D67 -0.95451 -0.00000 -0.00040 -0.00021 -0.00060 -0.95511 D68 -3.00489 -0.00000 -0.00021 -0.00019 -0.00040 -3.00529 D69 -0.94394 0.00000 -0.00028 -0.00025 -0.00053 -0.94446 D70 1.16924 -0.00000 -0.00030 -0.00022 -0.00052 1.16871 D71 -0.88116 -0.00000 -0.00018 -0.00015 -0.00033 -0.88149 D72 1.17980 0.00000 -0.00024 -0.00022 -0.00046 1.17934 D73 -2.99021 -0.00000 -0.00026 -0.00019 -0.00045 -2.99067 D74 1.79789 -0.00000 0.00039 0.00018 0.00057 1.79845 D75 -0.23194 0.00000 0.00039 0.00018 0.00057 -0.23137 D76 -2.35508 0.00000 0.00051 0.00018 0.00069 -2.35438 D77 -2.33139 -0.00000 0.00027 0.00014 0.00041 -2.33098 D78 1.92197 -0.00000 0.00027 0.00014 0.00041 1.92238 D79 -0.20117 0.00000 0.00039 0.00015 0.00053 -0.20063 D80 -0.27468 -0.00000 0.00031 0.00018 0.00050 -0.27418 D81 -2.30451 0.00000 0.00032 0.00018 0.00050 -2.30401 D82 1.85554 0.00000 0.00044 0.00019 0.00062 1.85616 D83 -2.55331 0.00000 -0.00042 -0.00013 -0.00055 -2.55386 D84 -0.48006 -0.00000 -0.00048 -0.00015 -0.00063 -0.48068 D85 1.57938 -0.00000 -0.00053 -0.00013 -0.00067 1.57871 D86 1.63800 0.00000 -0.00041 -0.00001 -0.00041 1.63758 D87 -2.57194 -0.00000 -0.00046 -0.00003 -0.00049 -2.57243 D88 -0.51250 -0.00000 -0.00052 -0.00001 -0.00053 -0.51303 D89 -0.49148 0.00000 -0.00042 -0.00007 -0.00050 -0.49198 D90 1.58177 -0.00000 -0.00048 -0.00009 -0.00057 1.58120 D91 -2.64198 -0.00000 -0.00053 -0.00008 -0.00061 -2.64259 D92 0.46152 -0.00000 0.00000 -0.00008 -0.00008 0.46144 D93 -1.57655 -0.00000 -0.00000 -0.00008 -0.00008 -1.57663 D94 2.63655 -0.00000 0.00008 -0.00013 -0.00005 2.63649 D95 2.45964 0.00000 0.00005 -0.00003 0.00002 2.45966 D96 0.42157 0.00000 0.00005 -0.00003 0.00003 0.42159 D97 -1.64852 0.00000 0.00013 -0.00008 0.00005 -1.64847 D98 -1.70879 -0.00000 -0.00007 -0.00002 -0.00009 -1.70889 D99 2.53632 -0.00000 -0.00007 -0.00002 -0.00009 2.53623 D100 0.46623 -0.00000 0.00000 -0.00007 -0.00007 0.46617 D101 3.14108 -0.00000 0.00005 -0.00009 -0.00003 3.14105 D102 -0.00933 -0.00000 0.00004 -0.00004 -0.00000 -0.00933 D103 -0.00273 -0.00000 0.00002 -0.00009 -0.00007 -0.00280 D104 3.13005 -0.00000 -0.00000 -0.00004 -0.00005 3.13000 D105 -0.01895 -0.00000 -0.00006 -0.00000 -0.00006 -0.01901 D106 3.13174 -0.00000 -0.00004 -0.00005 -0.00009 3.13165 D107 3.13016 -0.00000 -0.00005 0.00005 -0.00001 3.13015 D108 -0.00233 -0.00000 -0.00003 -0.00000 -0.00004 -0.00237 Item Value Threshold Converged? Maximum Force 0.000037 0.002500 YES RMS Force 0.000008 0.001667 YES Maximum Displacement 0.032813 0.010000 NO RMS Displacement 0.006928 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.881375 0.000000 3 P 2.762360 5.225496 0.000000 4 O 1.584952 1.697302 4.089422 0.000000 5 O 1.634111 3.745650 1.653964 2.565116 0.000000 6 O 4.014878 1.584922 6.535837 2.532777 4.974980 7 O 1.585195 4.049960 3.251088 2.483111 2.553585 8 O 3.160443 1.589693 5.590321 2.563889 4.402253 9 O 3.274531 5.314049 1.586385 4.604746 2.553077 10 O 4.068432 6.156602 1.590252 5.110845 2.557948 11 O 7.249301 6.380229 8.804516 5.979622 7.329243 12 O 6.525641 5.055022 7.981688 5.169362 6.421323 13 O 5.691288 4.242048 8.021847 4.210941 6.435869 14 O 1.498132 3.152213 3.135201 2.588890 2.556868 15 O 3.526209 1.472904 5.219917 2.613961 3.793709 16 O 3.093966 5.917047 1.487705 4.533941 2.553851 17 O 8.321002 6.152515 10.647764 6.748457 9.004245 18 O 11.340348 9.602876 13.904426 9.947493 12.374991 19 N 7.982675 6.498178 10.303406 6.541841 8.743643 20 N 9.650861 7.717828 12.140118 8.159774 10.548099 21 C 5.052909 2.643620 7.334506 3.486340 5.698078 22 C 6.875557 5.597848 9.034188 5.451314 7.475819 23 C 5.228981 3.525162 7.362041 3.683399 5.720356 24 C 7.311773 5.931909 9.187868 5.870797 7.610787 25 C 6.559405 4.821742 8.430075 5.056679 6.803521 26 C 8.552825 6.643745 10.950147 7.030539 9.339493 27 C 10.279534 8.605387 12.793928 8.872804 11.256939 28 C 8.608320 7.419794 10.943673 7.285324 9.461888 29 C 9.702653 8.396175 12.130835 8.384710 10.654519 30 H 2.125551 4.878068 2.768759 3.323572 2.595947 31 H 2.690813 2.146556 4.915324 2.634836 3.942049 32 H 4.552596 6.775264 2.142332 5.570433 3.084984 33 H 2.816643 4.698105 2.133206 4.132267 2.598532 34 H 7.037417 6.170804 8.395798 5.804496 6.932326 35 H 7.370393 5.745635 8.738757 6.018884 7.201523 36 H 10.189656 8.048566 12.699116 8.672538 11.088598 37 H 5.191838 2.694093 7.202182 3.716914 5.586209 38 H 5.967505 3.426679 8.350502 4.415932 6.728582 39 H 6.886618 6.058687 8.926518 5.607055 7.454904 40 H 4.475693 3.300448 6.418903 3.034525 4.797698 41 H 8.379406 6.845997 10.258989 6.912143 8.675397 42 H 7.230625 5.137860 9.189248 5.682555 7.545953 43 H 8.317702 7.491037 10.534063 7.108546 9.125936 44 H 10.302486 9.197741 12.707679 9.072053 11.292743 6 7 8 9 10 6 O 0.000000 7 O 4.775497 0.000000 8 O 2.450287 4.228541 0.000000 9 O 6.805776 4.159276 5.386473 0.000000 10 O 7.443957 4.579972 6.777545 2.463897 0.000000 11 O 5.509868 7.229277 7.726687 9.856584 9.010642 12 O 4.463602 7.080554 6.574504 8.723594 8.071288 13 O 2.921911 5.781001 5.205772 8.764208 8.741173 14 O 4.487733 2.649602 2.765944 2.898897 4.560935 15 O 2.624774 4.926285 2.659561 5.156257 5.836201 16 O 7.056616 2.827169 6.122005 2.658333 2.625206 17 O 4.666705 8.659302 7.016489 11.200175 11.253066 18 O 8.027449 11.202285 9.955968 14.536779 14.769983 19 N 5.035119 7.891650 7.310657 11.101794 10.987421 20 N 6.139658 9.711441 8.290764 12.748096 12.898670 21 C 1.451860 5.792103 3.798137 7.708664 8.006142 22 C 4.309480 6.815010 6.617457 9.906445 9.626574 23 C 2.452386 5.647713 4.802239 8.031631 7.924274 24 C 4.811233 7.440283 7.194022 10.071188 9.541613 25 C 3.821224 7.002847 6.180675 9.138407 8.765912 26 C 5.101438 8.675235 7.400335 11.595718 11.634422 27 C 7.037076 10.140454 9.067408 13.473760 13.619725 28 C 5.983849 8.283600 8.079993 11.813010 11.703285 29 C 6.898072 9.371959 8.905364 12.939791 12.954140 30 H 5.717395 0.989780 5.024334 3.812521 4.098185 31 H 3.298181 3.825783 0.986957 4.579388 6.190667 32 H 7.954351 4.767907 7.450358 3.284666 0.972405 33 H 6.201117 3.842572 4.559875 0.985393 3.303410 34 H 5.481876 7.168696 7.621153 9.420711 8.468620 35 H 5.152175 8.002835 7.254239 9.414957 8.734552 36 H 6.477943 10.370689 8.574903 13.213457 13.450957 37 H 2.089933 6.151604 4.003379 7.477062 7.716985 38 H 2.037367 6.654841 4.280260 8.658812 9.070996 39 H 4.906323 6.589164 7.048002 9.933545 9.513788 40 H 2.676411 4.854481 4.694162 7.206448 6.922400 41 H 5.647173 8.526874 8.077501 11.117809 10.574484 42 H 4.029317 7.790809 6.400119 9.763776 9.549289 43 H 6.178916 7.822389 8.174996 11.510102 11.279981 44 H 7.739472 9.829900 9.627856 13.561923 13.568859 11 12 13 14 15 11 O 0.000000 12 O 2.630960 0.000000 13 O 3.197641 3.546857 0.000000 14 O 8.543852 7.597010 6.674037 0.000000 15 O 6.654751 4.820629 5.051491 3.720297 0.000000 16 O 9.088416 8.673298 8.258315 3.561674 6.224190 17 O 4.354200 4.283422 3.007269 9.083895 6.610244 18 O 7.490242 8.539404 6.084540 12.027650 10.492896 19 N 3.588381 4.786283 2.354931 8.949212 7.272784 20 N 5.645276 6.336899 4.184950 10.386546 8.454673 21 C 4.577873 3.268131 2.406563 5.700619 3.061928 22 C 2.385944 3.618861 1.414541 7.966210 6.284135 23 C 3.110452 2.414848 1.429158 6.207514 3.983843 24 C 1.414675 2.465864 2.394954 8.454787 6.267067 25 C 2.426900 1.427698 2.378925 7.573797 4.937890 26 C 4.399313 4.977885 2.970045 9.371210 7.304938 27 C 6.302751 7.405291 4.918165 11.040676 9.483766 28 C 4.408943 6.016469 3.328436 9.587557 8.342295 29 C 5.672246 7.183048 4.475931 10.582473 9.360121 30 H 7.897156 7.776180 6.690132 2.985798 5.604110 31 H 8.302194 7.178433 5.935772 1.919057 3.002232 32 H 8.999627 8.296458 8.968660 5.218063 6.542309 33 H 9.735569 8.587061 8.340404 2.072170 4.683673 34 H 0.977132 1.969168 3.615306 8.327238 6.241716 35 H 3.180638 0.969270 4.299867 8.378025 5.353393 36 H 6.344831 6.728167 4.857260 10.833646 8.699349 37 H 4.926339 3.034104 3.350338 5.771135 2.541158 38 H 4.982725 3.840661 2.588788 6.496893 3.892109 39 H 2.337573 4.179573 2.065237 8.082157 6.820668 40 H 3.090439 2.441031 2.076730 5.610699 3.705639 41 H 2.078696 3.066743 3.239140 9.485849 7.122048 42 H 3.315930 2.090158 2.898307 8.100893 5.176370 43 H 4.217386 6.131733 3.458592 9.389201 8.454921 44 H 6.422531 8.122672 5.335495 11.188157 10.233149 16 17 18 19 20 16 O 0.000000 17 O 11.074598 0.000000 18 O 13.944860 4.569807 0.000000 19 N 10.435285 2.306854 4.061128 0.000000 20 N 12.347186 2.284332 2.286951 2.334265 0.000000 21 C 7.952029 3.585377 7.522372 4.333484 5.418741 22 C 9.211595 2.796413 5.528448 1.470209 3.693852 23 C 7.833989 3.343979 7.197371 3.468116 5.099926 24 C 9.542581 2.943005 6.419395 2.563721 4.406673 25 C 8.988553 2.939799 7.158778 3.458897 4.951289 26 C 11.218431 1.223764 3.591162 1.399138 1.378781 27 C 12.848314 3.619700 1.218524 2.845737 1.414552 28 C 10.898528 3.548855 3.576497 1.383165 2.675461 29 C 12.058073 4.070346 2.395992 2.408434 2.385976 30 H 1.982418 9.592331 12.126111 8.777942 10.654017 31 H 5.424853 7.930672 10.825548 8.103200 9.194278 32 H 2.670425 11.564344 14.978332 11.138822 13.150083 33 H 2.998403 10.727562 13.955305 10.673702 12.211542 34 H 8.807821 4.758239 8.285625 4.367713 6.324104 35 H 9.508133 4.430358 8.780472 5.248793 6.554227 36 H 12.986458 2.471649 2.482169 3.240736 1.014250 37 H 8.004939 4.186694 8.399566 5.207744 6.222738 38 H 8.933231 2.876700 6.742307 4.004791 4.648261 39 H 8.951302 3.842676 5.920405 2.053020 4.386262 40 H 6.879746 4.407863 8.105568 4.234058 6.080853 41 H 10.635915 2.729638 6.022612 2.635313 4.051376 42 H 9.818454 2.331249 6.831833 3.585024 4.555184 43 H 10.377359 4.384688 4.508686 2.081754 3.757199 44 H 12.521195 5.151896 2.704588 3.389386 3.376883 21 22 23 24 25 21 C 0.000000 22 C 3.570945 0.000000 23 C 1.516595 2.347430 0.000000 24 C 3.723395 1.546043 2.414739 0.000000 25 C 2.535989 2.435893 1.538434 1.549036 0.000000 26 C 4.245503 2.474577 3.778404 3.100181 3.583413 27 C 6.491891 4.312831 6.052232 5.245332 6.026849 28 C 5.505828 2.468568 4.621708 3.686330 4.753450 29 C 6.460393 3.732510 5.765095 4.860115 5.863750 30 H 6.702494 7.662216 6.517800 8.227093 7.812421 31 H 4.633388 7.332180 5.514329 7.898194 6.906625 32 H 8.467372 9.751177 8.221686 9.658641 9.016025 33 H 7.219128 9.557756 7.668220 9.824534 8.865131 34 H 4.495606 3.099888 3.122903 1.920866 2.309232 35 H 3.850298 4.247745 3.205570 2.927411 1.963926 36 H 5.707908 4.493054 5.601795 5.030520 5.373723 37 H 1.093929 4.370126 2.152273 4.176544 2.735463 38 H 1.091471 3.612904 2.148326 3.878810 2.839336 39 H 4.371262 1.094210 3.036329 2.144938 3.238597 40 H 2.158250 2.913272 1.098998 2.896350 2.156395 41 H 4.456121 2.203766 3.335682 1.097035 2.215329 42 H 2.606241 2.968248 2.183151 2.181550 1.090707 43 H 5.817523 2.580920 4.766071 3.831572 5.004632 44 H 7.409825 4.593440 6.678883 5.758590 6.838936 26 27 28 29 30 26 C 0.000000 27 C 2.518449 0.000000 28 C 2.418368 2.429781 0.000000 29 C 2.846652 1.454959 1.349400 0.000000 30 H 9.605483 11.058060 9.135235 10.239242 0.000000 31 H 8.284936 9.923972 8.819776 9.680324 4.493797 32 H 11.880209 13.810614 11.786595 13.060227 4.183559 33 H 11.111770 12.929240 11.375417 12.446848 3.665427 34 H 5.019383 7.103315 5.303246 6.562369 7.793190 35 H 5.251222 7.698632 6.522688 7.609612 8.688756 36 H 2.028989 2.072278 3.689618 3.306272 11.330610 37 H 5.028642 7.385785 6.450886 7.419035 6.992895 38 H 3.608796 5.794884 5.194537 5.973570 7.598295 39 H 3.338217 4.712595 2.462069 3.811315 7.369264 40 H 4.758672 6.932711 5.244689 6.477519 5.657066 41 H 2.887760 4.921903 3.723033 4.709122 9.320872 42 H 3.274431 5.788808 4.960648 5.893268 8.638415 43 H 3.359234 3.432163 1.084502 2.131371 8.612042 44 H 3.928199 2.187182 2.125610 1.081610 10.658956 31 32 33 34 35 31 H 0.000000 32 H 6.890536 0.000000 33 H 3.697741 4.107613 0.000000 34 H 8.157828 8.477802 9.358822 0.000000 35 H 7.886807 8.979011 9.294822 2.503033 0.000000 36 H 9.515870 13.756084 12.648370 6.938796 6.836038 37 H 4.768287 8.236785 7.046806 4.632019 3.465728 38 H 5.208225 9.544772 8.108526 5.028236 4.264687 39 H 7.665570 9.537041 9.637640 3.182859 4.882076 40 H 5.244751 7.171935 6.930373 2.939387 3.375035 41 H 8.831832 10.691426 10.864671 2.570546 3.211508 42 H 7.211072 9.869503 9.431695 3.237630 2.184538 43 H 8.826123 11.285824 11.124730 5.150009 6.733070 44 H 10.357259 13.628018 13.070592 7.351940 8.581555 36 37 38 39 40 36 H 0.000000 37 H 6.417426 0.000000 38 H 4.812963 1.794186 0.000000 39 H 5.284352 5.171326 4.554357 0.000000 40 H 6.645079 2.538573 3.057485 3.267441 0.000000 41 H 4.591946 4.853153 4.400534 2.816598 3.940056 42 H 4.788086 2.707415 2.535679 3.942555 3.030811 43 H 4.770855 6.763527 5.694782 2.099923 5.176883 44 H 4.219719 8.396780 6.962291 4.472273 7.310307 41 42 43 44 41 H 0.000000 42 H 2.394487 0.000000 43 H 4.045863 5.424025 0.000000 44 H 5.628575 6.933585 2.488121 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.410846 -0.756875 0.609944 2 15 0 -1.410035 -1.236425 -1.407259 3 15 0 -5.799093 0.625939 0.731333 4 8 0 -1.942042 -0.550521 0.051281 5 8 0 -4.220057 0.613572 0.239308 6 8 0 0.153261 -1.304588 -1.155388 7 8 0 -3.209415 -0.700993 2.181296 8 8 0 -1.812971 -2.764545 -1.235173 9 8 0 -6.528425 -0.335255 -0.298619 10 8 0 -6.334457 2.052674 0.276676 11 8 0 2.580569 3.324161 0.588602 12 8 0 1.430019 2.931727 -1.744675 13 8 0 2.199156 0.159876 0.330285 14 8 0 -4.130951 -1.932651 0.023941 15 8 0 -1.896559 -0.460380 -2.560730 16 8 0 -5.846361 0.318505 2.186159 17 8 0 4.602569 0.066447 -1.474859 18 8 0 7.857049 -1.976238 0.998790 19 7 0 4.498800 0.300199 0.817775 20 7 0 6.205179 -0.933178 -0.190117 21 6 0 1.046440 -0.313775 -1.728464 22 6 0 3.225857 1.033453 0.758858 23 6 0 1.418964 0.748682 -0.712356 24 6 0 3.194846 2.284732 -0.148659 25 6 0 2.281450 1.864496 -1.327057 26 6 0 5.066005 -0.177267 -0.368772 27 6 0 6.846465 -1.295672 1.017488 28 6 0 5.045723 -0.028582 2.044936 29 6 0 6.162269 -0.772322 2.190044 30 1 0 -4.062981 -0.437723 2.607650 31 1 0 -2.755369 -2.846392 -0.953624 32 1 0 -6.384011 2.665060 1.030399 33 1 0 -6.002137 -1.159756 -0.417857 34 1 0 1.956822 3.748789 -0.032218 35 1 0 1.839624 3.373227 -2.504139 36 1 0 6.630187 -1.279534 -1.043410 37 1 0 0.569989 0.149778 -2.597253 38 1 0 1.938403 -0.864204 -2.032995 39 1 0 3.034210 1.366814 1.783278 40 1 0 0.512221 1.201651 -0.287583 41 1 0 4.200103 2.575451 -0.477942 42 1 0 2.882743 1.485926 -2.154566 43 1 0 4.506409 0.367442 2.898429 44 1 0 6.566336 -1.002040 3.166691 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2904726 0.0527216 0.0515269 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3707.4879721873 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17441361 A.U. after 9 cycles Convg = 0.9246D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000046801 RMS 0.000006892 Step number 68 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.05D+01 RLast= 8.50D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00092 0.00120 0.00150 0.00302 0.00347 Eigenvalues --- 0.00369 0.00476 0.00547 0.00862 0.00921 Eigenvalues --- 0.01204 0.01399 0.01780 0.01974 0.02449 Eigenvalues --- 0.02611 0.02624 0.02667 0.02809 0.02998 Eigenvalues --- 0.03380 0.03489 0.03759 0.04297 0.04404 Eigenvalues --- 0.04690 0.05233 0.05272 0.05374 0.05480 Eigenvalues --- 0.05710 0.05835 0.05999 0.06318 0.06609 Eigenvalues --- 0.06964 0.07741 0.08330 0.08900 0.11197 Eigenvalues --- 0.12113 0.13532 0.14072 0.14404 0.14744 Eigenvalues --- 0.14859 0.15449 0.15685 0.15809 0.15913 Eigenvalues --- 0.15976 0.16017 0.16079 0.16203 0.16363 Eigenvalues --- 0.16497 0.17119 0.17327 0.17600 0.17651 Eigenvalues --- 0.18401 0.19156 0.19203 0.20847 0.21227 Eigenvalues --- 0.21574 0.21755 0.22074 0.22376 0.22693 Eigenvalues --- 0.23220 0.23498 0.23749 0.24678 0.24883 Eigenvalues --- 0.25100 0.25244 0.25750 0.28102 0.28460 Eigenvalues --- 0.30136 0.31978 0.33708 0.33830 0.34142 Eigenvalues --- 0.34325 0.34427 0.34904 0.36220 0.37160 Eigenvalues --- 0.38720 0.40626 0.41959 0.44534 0.46727 Eigenvalues --- 0.48243 0.48496 0.49006 0.51082 0.51142 Eigenvalues --- 0.51522 0.52128 0.53544 0.55376 0.58606 Eigenvalues --- 0.59396 0.60980 0.61667 0.62825 0.66636 Eigenvalues --- 0.74513 0.76877 0.77630 0.79307 0.88310 Eigenvalues --- 0.90492 0.93162 0.94294 0.95374 0.96956 Eigenvalues --- 0.98521 0.99120 1.00049 1.00433 1.01664 Eigenvalues --- 1.032761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.64107 0.59359 -2.09503 0.79046 -0.19949 DIIS coeff's: 0.24194 0.27711 -0.15913 -0.24085 0.19231 DIIS coeff's: 0.02748 -0.12079 0.07313 0.00120 -0.03399 DIIS coeff's: 0.00839 0.00261 Cosine: 0.931 > 0.500 Length: 0.714 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00835148 RMS(Int)= 0.00001158 Iteration 2 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99512 0.00003 0.00011 0.00002 0.00013 2.99526 R2 3.08802 0.00001 -0.00015 0.00003 -0.00012 3.08790 R3 2.99558 0.00001 0.00003 0.00000 0.00003 2.99562 R4 2.83106 0.00000 0.00002 -0.00001 0.00001 2.83107 R5 3.20744 0.00000 -0.00020 -0.00001 -0.00021 3.20722 R6 2.99507 -0.00002 0.00009 -0.00003 0.00006 2.99513 R7 3.00408 -0.00004 0.00006 -0.00002 0.00004 3.00412 R8 2.78339 0.00001 0.00002 0.00000 0.00002 2.78341 R9 3.12554 -0.00003 0.00011 -0.00005 0.00006 3.12560 R10 2.99783 0.00002 -0.00004 0.00003 -0.00001 2.99783 R11 3.00514 0.00005 -0.00003 0.00005 0.00001 3.00515 R12 2.81136 0.00000 -0.00002 -0.00000 -0.00002 2.81134 R13 2.74362 -0.00001 -0.00002 -0.00004 -0.00006 2.74356 R14 1.87041 -0.00001 -0.00008 0.00001 -0.00007 1.87034 R15 1.86508 -0.00000 0.00004 -0.00002 0.00002 1.86510 R16 1.86212 0.00002 0.00003 -0.00002 0.00002 1.86214 R17 1.83758 0.00000 0.00003 -0.00001 0.00002 1.83760 R18 2.67335 -0.00000 -0.00016 0.00005 -0.00011 2.67324 R19 1.84651 0.00000 -0.00001 0.00002 0.00000 1.84652 R20 2.69796 -0.00001 -0.00007 0.00002 -0.00005 2.69791 R21 1.83165 -0.00000 -0.00000 0.00000 -0.00000 1.83165 R22 2.67310 0.00001 0.00002 0.00004 0.00005 2.67315 R23 2.70072 -0.00000 -0.00009 -0.00003 -0.00012 2.70060 R24 2.31258 -0.00001 -0.00003 -0.00001 -0.00003 2.31255 R25 2.30268 -0.00000 0.00000 -0.00000 0.00000 2.30268 R26 2.77829 -0.00002 -0.00012 -0.00002 -0.00014 2.77815 R27 2.64399 0.00001 0.00006 0.00000 0.00007 2.64406 R28 2.61380 -0.00000 -0.00001 0.00001 -0.00001 2.61380 R29 2.60552 -0.00000 0.00001 -0.00001 0.00001 2.60552 R30 2.67312 0.00000 -0.00003 0.00001 -0.00002 2.67310 R31 1.91666 0.00000 0.00001 -0.00000 0.00000 1.91666 R32 2.86595 0.00000 0.00004 -0.00002 0.00001 2.86596 R33 2.06723 0.00000 -0.00002 0.00000 -0.00001 2.06721 R34 2.06258 -0.00000 -0.00001 0.00001 0.00000 2.06258 R35 2.92160 -0.00000 0.00010 0.00000 0.00010 2.92170 R36 2.06776 0.00000 0.00003 -0.00000 0.00002 2.06778 R37 2.90722 -0.00000 -0.00005 0.00003 -0.00002 2.90720 R38 2.07681 0.00000 0.00001 0.00002 0.00004 2.07684 R39 2.92725 0.00001 0.00016 0.00001 0.00017 2.92743 R40 2.07310 0.00000 0.00002 -0.00002 0.00000 2.07310 R41 2.06114 0.00000 0.00003 -0.00002 0.00001 2.06115 R42 2.74947 0.00000 0.00004 -0.00002 0.00003 2.74950 R43 2.55000 0.00000 -0.00001 0.00000 -0.00001 2.54999 R44 2.04941 0.00000 0.00001 -0.00000 0.00001 2.04942 R45 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 A1 1.84396 -0.00000 -0.00011 -0.00003 -0.00014 1.84381 A2 1.79985 -0.00000 -0.00006 0.00003 -0.00003 1.79982 A3 1.99298 0.00000 0.00006 -0.00002 0.00004 1.99302 A4 1.83195 -0.00000 -0.00001 0.00003 0.00002 1.83197 A5 1.90864 0.00000 0.00016 -0.00002 0.00014 1.90878 A6 2.06745 0.00000 -0.00007 0.00001 -0.00005 2.06740 A7 1.76194 -0.00000 -0.00019 0.00001 -0.00018 1.76177 A8 1.78850 -0.00000 0.00001 -0.00002 -0.00000 1.78850 A9 1.93532 0.00001 0.00023 0.00002 0.00025 1.93557 A10 1.76345 0.00001 0.00012 0.00002 0.00014 1.76359 A11 2.06340 -0.00000 -0.00007 -0.00001 -0.00008 2.06332 A12 2.10310 -0.00000 -0.00012 -0.00002 -0.00014 2.10297 A13 1.81445 0.00001 0.00001 -0.00000 0.00001 1.81446 A14 1.81632 -0.00000 -0.00006 -0.00000 -0.00007 1.81625 A15 1.89620 -0.00000 -0.00006 0.00002 -0.00004 1.89616 A16 1.77543 0.00000 -0.00002 0.00001 -0.00002 1.77541 A17 2.08872 -0.00000 0.00001 0.00002 0.00002 2.08875 A18 2.04237 -0.00000 0.00012 -0.00004 0.00008 2.04245 A19 2.14213 -0.00000 -0.00006 -0.00009 -0.00014 2.14199 A20 1.99497 -0.00000 -0.00006 0.00001 -0.00005 1.99492 A21 2.11148 0.00001 -0.00002 0.00002 -0.00001 2.11148 A22 1.90370 0.00000 0.00002 -0.00003 -0.00001 1.90369 A23 1.93117 0.00000 -0.00008 0.00003 -0.00005 1.93111 A24 1.91770 0.00000 0.00005 0.00001 0.00006 1.91776 A25 1.93966 -0.00001 0.00002 -0.00004 -0.00002 1.93964 A26 1.83938 0.00001 -0.00002 -0.00003 -0.00005 1.83933 A27 1.89407 0.00000 0.00009 -0.00005 0.00003 1.89410 A28 1.94210 0.00000 -0.00005 -0.00000 -0.00006 1.94205 A29 2.07969 0.00000 -0.00003 -0.00001 -0.00004 2.07965 A30 2.09032 -0.00000 0.00002 0.00001 0.00003 2.09034 A31 2.10713 -0.00000 0.00001 -0.00001 0.00001 2.10714 A32 2.24680 0.00000 0.00001 0.00001 0.00002 2.24681 A33 2.00912 -0.00000 -0.00002 0.00000 -0.00001 2.00911 A34 2.02722 -0.00000 0.00001 -0.00001 -0.00000 2.02722 A35 1.94415 0.00001 0.00028 0.00001 0.00029 1.94444 A36 1.91211 -0.00000 -0.00002 -0.00003 -0.00004 1.91206 A37 1.84286 -0.00000 -0.00019 -0.00002 -0.00022 1.84264 A38 1.92008 -0.00000 -0.00014 0.00002 -0.00012 1.91997 A39 1.91717 0.00000 -0.00005 0.00001 -0.00004 1.91713 A40 1.92628 -0.00000 0.00012 0.00000 0.00012 1.92640 A41 1.90982 0.00000 -0.00012 -0.00001 -0.00013 1.90969 A42 1.88328 -0.00000 -0.00001 -0.00002 -0.00003 1.88325 A43 1.92269 0.00000 0.00009 -0.00000 0.00008 1.92277 A44 2.03146 -0.00000 0.00001 0.00003 0.00004 2.03150 A45 1.84012 0.00000 0.00009 -0.00002 0.00007 1.84019 A46 1.87493 0.00000 -0.00005 0.00002 -0.00003 1.87490 A47 1.91162 0.00000 -0.00000 -0.00003 -0.00003 1.91158 A48 1.85904 -0.00000 -0.00007 -0.00004 -0.00010 1.85893 A49 1.91585 0.00000 0.00009 0.00005 0.00015 1.91599 A50 1.95855 0.00000 0.00003 0.00001 0.00005 1.95860 A51 1.92308 -0.00000 0.00002 0.00002 0.00004 1.92312 A52 1.89446 -0.00000 -0.00008 -0.00002 -0.00010 1.89437 A53 1.87283 0.00000 0.00011 0.00001 0.00012 1.87295 A54 1.91744 0.00000 -0.00002 -0.00002 -0.00004 1.91740 A55 1.93864 0.00000 0.00011 -0.00004 0.00007 1.93871 A56 1.81193 -0.00000 -0.00006 0.00001 -0.00005 1.81188 A57 1.95227 0.00000 -0.00007 0.00003 -0.00005 1.95223 A58 1.96479 0.00000 -0.00007 0.00002 -0.00005 1.96474 A59 1.90150 -0.00000 0.00005 0.00001 0.00006 1.90156 A60 1.95129 -0.00000 -0.00006 0.00002 -0.00005 1.95124 A61 1.94582 0.00000 0.00006 -0.00000 0.00006 1.94589 A62 1.79608 0.00000 -0.00007 -0.00001 -0.00008 1.79600 A63 1.93957 -0.00000 -0.00003 0.00004 0.00001 1.93958 A64 1.92437 -0.00000 0.00004 -0.00005 -0.00001 1.92435 A65 2.14721 -0.00000 -0.00000 -0.00001 -0.00001 2.14720 A66 2.14027 0.00001 0.00002 0.00001 0.00004 2.14030 A67 1.99561 -0.00000 -0.00002 -0.00001 -0.00003 1.99558 A68 2.10135 -0.00000 0.00001 -0.00001 0.00000 2.10135 A69 2.21839 0.00000 -0.00002 0.00001 -0.00001 2.21838 A70 1.96344 0.00000 0.00001 0.00000 0.00001 1.96345 A71 2.15748 0.00000 -0.00000 0.00001 0.00001 2.15748 A72 1.99851 -0.00000 -0.00000 -0.00001 -0.00001 1.99850 A73 2.12718 -0.00000 0.00000 0.00000 0.00000 2.12718 A74 2.09520 0.00000 -0.00001 -0.00000 -0.00001 2.09519 A75 2.06647 -0.00000 -0.00004 0.00002 -0.00002 2.06645 A76 2.12148 -0.00000 0.00004 -0.00002 0.00003 2.12151 D1 -1.76126 -0.00001 -0.00129 -0.00014 -0.00143 -1.76269 D2 2.60353 -0.00000 -0.00122 -0.00017 -0.00140 2.60214 D3 0.33683 -0.00001 -0.00114 -0.00019 -0.00133 0.33550 D4 3.14072 0.00000 -0.00032 -0.00008 -0.00040 3.14032 D5 -1.24705 -0.00000 -0.00042 -0.00005 -0.00048 -1.24753 D6 0.98822 -0.00000 -0.00042 -0.00003 -0.00044 0.98778 D7 2.72633 -0.00001 0.00036 -0.00004 0.00032 2.72665 D8 0.79898 -0.00000 0.00050 -0.00003 0.00048 0.79946 D9 -1.33640 -0.00000 0.00035 -0.00004 0.00031 -1.33609 D10 -2.70883 -0.00001 0.00010 -0.00005 0.00005 -2.70878 D11 -0.89305 -0.00000 0.00018 -0.00002 0.00015 -0.89290 D12 1.37323 -0.00001 0.00018 -0.00005 0.00013 1.37336 D13 -1.76016 -0.00001 -0.00326 -0.00080 -0.00406 -1.76422 D14 2.68724 -0.00001 -0.00326 -0.00080 -0.00405 2.68319 D15 0.35279 -0.00001 -0.00314 -0.00078 -0.00393 0.34886 D16 0.87298 0.00000 0.00082 0.00004 0.00086 0.87384 D17 2.68758 0.00000 0.00066 0.00006 0.00072 2.68829 D18 -1.28505 0.00000 0.00058 0.00004 0.00063 -1.28443 D19 -1.30479 0.00001 -0.00041 0.00003 -0.00037 -1.30516 D20 3.12573 0.00000 -0.00036 0.00003 -0.00033 3.12539 D21 0.93765 0.00001 -0.00043 0.00007 -0.00036 0.93729 D22 0.80256 0.00000 0.00060 -0.00013 0.00047 0.80303 D23 2.68581 0.00000 0.00052 -0.00013 0.00039 2.68620 D24 -1.31602 -0.00000 0.00067 -0.00016 0.00050 -1.31552 D25 -1.78950 -0.00000 -0.00003 -0.00016 -0.00019 -1.78969 D26 2.61189 -0.00001 -0.00001 -0.00016 -0.00017 2.61172 D27 0.30228 -0.00001 -0.00008 -0.00017 -0.00025 0.30203 D28 1.73549 -0.00001 -0.00322 0.00023 -0.00299 1.73250 D29 -0.39295 -0.00001 -0.00322 0.00021 -0.00301 -0.39596 D30 -2.46731 -0.00000 -0.00325 0.00024 -0.00301 -2.47032 D31 -2.36799 -0.00000 -0.00002 -0.00004 -0.00005 -2.36804 D32 -0.40903 -0.00000 -0.00004 -0.00003 -0.00007 -0.40910 D33 1.77637 -0.00000 -0.00007 -0.00005 -0.00012 1.77625 D34 -2.61919 0.00000 -0.00021 0.00008 -0.00013 -2.61933 D35 1.69073 -0.00000 -0.00012 0.00008 -0.00004 1.69068 D36 -0.47232 -0.00000 -0.00017 0.00013 -0.00004 -0.47236 D37 -2.30180 0.00000 -0.00082 -0.00030 -0.00112 -2.30292 D38 -0.07584 -0.00000 -0.00090 -0.00028 -0.00117 -0.07702 D39 1.96606 -0.00000 -0.00091 -0.00027 -0.00118 1.96488 D40 2.47941 0.00000 0.00096 0.00023 0.00119 2.48060 D41 0.35753 0.00000 0.00096 0.00026 0.00122 0.35875 D42 -1.69022 0.00000 0.00104 0.00027 0.00131 -1.68891 D43 1.15125 0.00000 0.00004 0.00015 0.00018 1.15144 D44 -0.98869 0.00000 0.00014 0.00016 0.00029 -0.98840 D45 -3.06449 0.00000 0.00013 0.00013 0.00026 -3.06423 D46 -1.87332 -0.00000 0.00005 0.00024 0.00029 -1.87303 D47 2.26992 0.00000 0.00015 0.00025 0.00040 2.27032 D48 0.19413 0.00000 0.00014 0.00022 0.00036 0.19449 D49 0.09359 -0.00000 0.00021 -0.00002 0.00018 0.09377 D50 -3.06259 -0.00000 0.00025 -0.00002 0.00022 -3.06236 D51 3.11700 -0.00000 0.00020 -0.00012 0.00008 3.11708 D52 -0.03917 -0.00000 0.00024 -0.00012 0.00012 -0.03906 D53 3.06477 0.00000 -0.00006 -0.00000 -0.00006 3.06472 D54 -0.08389 0.00000 -0.00008 -0.00000 -0.00009 -0.08397 D55 0.04208 0.00000 -0.00004 0.00010 0.00005 0.04213 D56 -3.10659 0.00000 -0.00007 0.00009 0.00002 -3.10656 D57 -3.13760 0.00000 -0.00033 0.00005 -0.00029 -3.13789 D58 0.01851 -0.00000 -0.00037 0.00005 -0.00033 0.01818 D59 -0.00680 0.00000 0.00008 0.00006 0.00015 -0.00665 D60 -3.13387 0.00000 0.00004 0.00006 0.00011 -3.13377 D61 -3.14151 0.00000 0.00023 0.00008 0.00031 -3.14119 D62 0.00218 0.00000 0.00027 0.00005 0.00032 0.00250 D63 0.01097 0.00000 -0.00019 0.00006 -0.00013 0.01084 D64 -3.12853 0.00000 -0.00015 0.00003 -0.00012 -3.12865 D65 1.15407 0.00000 -0.00050 -0.00017 -0.00067 1.15340 D66 -3.06829 0.00000 -0.00056 -0.00023 -0.00079 -3.06908 D67 -0.95511 -0.00000 -0.00063 -0.00023 -0.00086 -0.95597 D68 -3.00529 0.00000 -0.00043 -0.00018 -0.00061 -3.00590 D69 -0.94446 0.00000 -0.00049 -0.00024 -0.00073 -0.94519 D70 1.16871 -0.00000 -0.00055 -0.00024 -0.00080 1.16792 D71 -0.88149 -0.00000 -0.00040 -0.00016 -0.00056 -0.88205 D72 1.17934 -0.00000 -0.00046 -0.00022 -0.00068 1.17866 D73 -2.99067 -0.00000 -0.00053 -0.00022 -0.00074 -2.99141 D74 1.79845 0.00000 0.00048 0.00016 0.00064 1.79910 D75 -0.23137 0.00000 0.00049 0.00018 0.00066 -0.23071 D76 -2.35438 0.00000 0.00065 0.00013 0.00078 -2.35361 D77 -2.33098 0.00000 0.00033 0.00015 0.00048 -2.33050 D78 1.92238 -0.00000 0.00033 0.00017 0.00050 1.92288 D79 -0.20063 0.00000 0.00049 0.00013 0.00062 -0.20002 D80 -0.27418 0.00000 0.00041 0.00016 0.00058 -0.27361 D81 -2.30401 0.00000 0.00042 0.00018 0.00060 -2.30341 D82 1.85616 0.00000 0.00058 0.00014 0.00071 1.85687 D83 -2.55386 0.00000 -0.00050 -0.00015 -0.00065 -2.55451 D84 -0.48068 -0.00000 -0.00059 -0.00013 -0.00072 -0.48141 D85 1.57871 -0.00000 -0.00060 -0.00018 -0.00078 1.57793 D86 1.63758 -0.00000 -0.00048 -0.00010 -0.00058 1.63701 D87 -2.57243 -0.00000 -0.00056 -0.00008 -0.00064 -2.57307 D88 -0.51303 -0.00000 -0.00057 -0.00013 -0.00070 -0.51373 D89 -0.49198 -0.00000 -0.00047 -0.00012 -0.00059 -0.49257 D90 1.58120 -0.00000 -0.00056 -0.00010 -0.00066 1.58054 D91 -2.64259 -0.00000 -0.00057 -0.00015 -0.00072 -2.64330 D92 0.46144 0.00000 -0.00004 -0.00002 -0.00006 0.46138 D93 -1.57663 0.00000 -0.00004 -0.00003 -0.00006 -1.57669 D94 2.63649 0.00000 0.00002 -0.00004 -0.00002 2.63647 D95 2.45966 0.00000 0.00004 -0.00001 0.00003 2.45969 D96 0.42159 0.00000 0.00005 -0.00002 0.00003 0.42162 D97 -1.64847 0.00000 0.00011 -0.00004 0.00007 -1.64840 D98 -1.70889 -0.00000 -0.00012 0.00004 -0.00008 -1.70896 D99 2.53623 -0.00000 -0.00011 0.00003 -0.00008 2.53615 D100 0.46617 -0.00000 -0.00005 0.00001 -0.00004 0.46613 D101 3.14105 -0.00000 0.00001 -0.00011 -0.00010 3.14095 D102 -0.00933 -0.00000 0.00002 -0.00009 -0.00008 -0.00941 D103 -0.00280 -0.00000 -0.00004 -0.00008 -0.00011 -0.00292 D104 3.13000 -0.00000 -0.00003 -0.00006 -0.00009 3.12991 D105 -0.01901 -0.00000 -0.00006 0.00001 -0.00005 -0.01907 D106 3.13165 0.00000 -0.00007 -0.00001 -0.00008 3.13157 D107 3.13015 -0.00000 -0.00004 0.00002 -0.00002 3.13013 D108 -0.00237 -0.00000 -0.00004 -0.00000 -0.00005 -0.00241 Item Value Threshold Converged? Maximum Force 0.000047 0.002500 YES RMS Force 0.000007 0.001667 YES Maximum Displacement 0.041415 0.010000 NO RMS Displacement 0.008352 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.881227 0.000000 3 P 2.762293 5.225741 0.000000 4 O 1.585023 1.697189 4.089352 0.000000 5 O 1.634048 3.746172 1.653998 2.564984 0.000000 6 O 4.014671 1.584953 6.535760 2.532528 4.974971 7 O 1.585212 4.049450 3.251363 2.483152 2.553570 8 O 3.160154 1.589713 5.590587 2.563815 4.402840 9 O 3.274728 5.314056 1.586382 4.604658 2.553108 10 O 4.068324 6.157326 1.590259 5.110666 2.557913 11 O 7.251324 6.377935 8.802077 5.980842 7.325951 12 O 6.533039 5.054398 7.988544 5.175929 6.427824 13 O 5.688953 4.240049 8.016725 4.208116 6.430123 14 O 1.498138 3.151811 3.135021 2.588989 2.556946 15 O 3.526364 1.472918 5.220776 2.614094 3.795049 16 O 3.093648 5.916833 1.487694 4.533888 2.553831 17 O 8.321828 6.154566 10.648484 6.749330 9.004954 18 O 11.333704 9.603156 13.895536 9.941967 12.366777 19 N 7.978593 6.496977 10.296205 6.537920 8.736310 20 N 9.647103 7.718591 12.135102 8.156562 10.543345 21 C 5.054837 2.643615 7.336606 3.488437 5.700352 22 C 6.872971 5.595747 9.027913 5.448457 7.469021 23 C 5.230746 3.523812 7.361842 3.684887 5.719752 24 C 7.313058 5.930406 9.186326 5.871574 7.608682 25 C 6.563291 4.821060 8.432910 5.060124 6.806031 26 C 8.550651 6.644391 10.946609 7.028585 9.335980 27 C 10.273275 8.605213 12.785177 8.867436 11.248668 28 C 8.601206 7.417569 10.932149 7.278783 9.450487 29 C 9.694722 8.394531 12.118829 8.377722 10.642972 30 H 2.125533 4.877697 2.769278 3.323640 2.596133 31 H 2.690837 2.146545 4.915728 2.635129 3.942847 32 H 4.552456 6.776107 2.142332 5.570380 3.085031 33 H 2.817105 4.698056 2.133251 4.132441 2.598801 34 H 7.041974 6.168795 8.396717 5.807991 6.932339 35 H 7.378757 5.745698 8.747983 6.026231 7.210352 36 H 10.187125 8.050445 12.696360 8.670547 11.086139 37 H 5.196454 2.694627 7.208045 3.721903 5.592654 38 H 5.968159 3.427333 8.352092 4.416708 6.730372 39 H 6.882063 6.055259 8.916487 5.602277 7.444235 40 H 4.478983 3.298543 6.418597 3.037496 4.796675 41 H 8.380792 6.844908 10.258267 6.913058 8.674210 42 H 7.234666 5.138191 9.193778 5.686252 7.550343 43 H 8.309260 7.487601 10.519786 7.100735 9.111745 44 H 10.292901 9.195520 12.693055 9.063749 11.278844 6 7 8 9 10 6 O 0.000000 7 O 4.774793 0.000000 8 O 2.450472 4.227210 0.000000 9 O 6.805714 4.159984 5.387191 0.000000 10 O 7.444047 4.579921 6.778461 2.463884 0.000000 11 O 5.510063 7.237415 7.727525 9.852007 9.003585 12 O 4.463910 7.093611 6.574007 8.725494 8.076929 13 O 2.921747 5.779963 5.207074 8.759760 8.733644 14 O 4.487696 2.649579 2.765828 2.899177 4.560990 15 O 2.624745 4.926501 2.659485 5.156033 5.837966 16 O 7.056242 2.827360 6.121155 2.658339 2.625266 17 O 4.668480 8.659168 7.018562 11.201199 11.253629 18 O 8.028116 11.191049 9.958353 14.531677 14.759892 19 N 5.035441 7.887035 7.312398 11.096316 10.977714 20 N 6.140574 9.704738 8.292855 12.745377 12.892877 21 C 1.451829 5.794778 3.797355 7.709413 8.008464 22 C 4.309469 6.814215 6.618730 9.900806 9.617093 23 C 2.452611 5.652382 4.802686 8.030000 7.922340 24 C 4.811401 7.445290 7.194658 10.068165 9.537218 25 C 3.821406 7.010330 6.180552 9.138519 8.767465 26 C 5.102503 8.671569 7.402352 11.593563 11.629819 27 C 7.037599 10.130512 9.069598 13.468338 13.609417 28 C 5.983647 8.274939 8.081699 11.804469 11.688470 29 C 6.898039 9.360989 8.907311 12.931437 12.939339 30 H 5.716774 0.989741 5.023076 3.813464 4.098372 31 H 3.298466 3.824908 0.986967 4.580266 6.191688 32 H 7.954523 4.767721 7.451046 3.284619 0.972414 33 H 6.201225 3.843516 4.560584 0.985403 3.303508 34 H 5.482141 7.180492 7.621631 9.417967 8.465331 35 H 5.152520 8.016469 7.253415 9.418703 8.743678 36 H 6.479301 10.364755 8.577188 13.212832 13.448266 37 H 2.089869 6.157555 4.001192 7.479974 7.724025 38 H 2.037179 6.654864 4.279488 8.659855 9.073402 39 H 4.905845 6.587125 7.049202 9.924805 9.499126 40 H 2.677123 4.862924 4.695260 7.204048 6.919036 41 H 5.647262 8.531356 8.077910 11.115561 10.571476 42 H 4.029444 7.797004 6.399565 9.765753 9.553909 43 H 6.178231 7.813114 8.176422 11.499110 11.261311 44 H 7.739192 9.816741 9.629787 13.551656 13.550884 11 12 13 14 15 11 O 0.000000 12 O 2.630884 0.000000 13 O 3.198092 3.546930 0.000000 14 O 8.545080 7.600562 6.673321 0.000000 15 O 6.646645 4.814813 5.046828 3.719473 0.000000 16 O 9.091577 8.684635 8.254918 3.560847 6.224736 17 O 4.353753 4.283780 3.007334 9.085303 6.612856 18 O 7.490002 8.539748 6.084267 12.024829 10.494580 19 N 3.588245 4.786459 2.354785 8.947614 7.270083 20 N 5.645033 6.337282 4.184685 10.385305 8.456483 21 C 4.577843 3.267869 2.406490 5.701282 3.061123 22 C 2.386050 3.618895 1.414570 7.965248 6.278906 23 C 3.110405 2.414872 1.429094 6.208501 3.978887 24 C 1.414617 2.465880 2.394997 8.455609 6.261676 25 C 2.426893 1.427672 2.378776 7.575719 4.933771 26 C 4.399019 4.978200 2.969933 9.370845 7.305667 27 C 6.302553 7.405600 4.917877 11.038001 9.484294 28 C 4.408952 6.016604 3.328173 9.584203 8.338478 29 C 5.672186 7.183257 4.475631 10.578718 9.357894 30 H 7.904935 7.789853 6.688523 2.985618 5.604584 31 H 8.303409 7.178952 5.936918 1.919113 3.001868 32 H 8.994252 8.305276 8.961107 5.217956 6.544484 33 H 9.732621 8.588569 8.337469 2.072655 4.683008 34 H 0.977134 1.969025 3.615747 8.329622 6.233244 35 H 3.180515 0.969270 4.299823 8.382081 5.349318 36 H 6.344501 6.728610 4.857063 10.833236 8.703241 37 H 4.926080 3.033732 3.350240 5.772624 2.541032 38 H 4.982833 3.839925 2.588917 6.496970 3.893867 39 H 2.337631 4.179330 2.065331 8.080063 6.813084 40 H 3.089875 2.441150 2.076794 5.612624 3.697719 41 H 2.078694 3.066761 3.238930 9.486678 7.117918 42 H 3.315912 2.090183 2.897796 8.102863 5.175323 43 H 4.217555 6.131755 3.458342 9.384982 8.448865 44 H 6.422545 8.122859 5.335199 11.183412 10.230158 16 17 18 19 20 16 O 0.000000 17 O 11.075046 0.000000 18 O 13.933460 4.569813 0.000000 19 N 10.428742 2.306866 4.061128 0.000000 20 N 12.340743 2.284342 2.286947 2.334276 0.000000 21 C 7.954667 3.587814 7.524021 4.334492 5.420547 22 C 9.207624 2.796343 5.528368 1.470133 3.693766 23 C 7.836296 3.345086 7.197816 3.468344 5.100522 24 C 9.544573 2.942634 6.419401 2.563736 4.406630 25 C 8.994387 2.940272 7.159219 3.459193 4.951761 26 C 11.214531 1.223746 3.591168 1.399174 1.378784 27 C 12.837822 3.619701 1.218525 2.845734 1.414543 28 C 10.887189 3.548865 3.576499 1.383162 2.675467 29 C 12.045095 4.070359 2.396000 2.408432 2.385986 30 H 1.982832 9.592196 12.113743 8.772542 10.646749 31 H 5.424108 7.932748 10.827014 8.104471 9.195815 32 H 2.670469 11.564856 14.966052 11.128319 13.143066 33 H 2.998267 10.728989 13.952075 10.670077 12.210070 34 H 8.815087 4.757901 8.285463 4.367629 6.323951 35 H 9.521400 4.430555 8.780894 5.249008 6.554637 36 H 12.981713 2.471667 2.482163 3.240753 1.014253 37 H 8.011435 4.189833 8.401901 5.209010 6.225239 38 H 8.934325 2.879492 6.744810 4.006520 4.650786 39 H 8.944376 3.842625 5.920444 2.053018 4.386274 40 H 6.883636 4.408737 8.105542 4.233741 6.081071 41 H 10.638243 2.728501 6.022509 2.635267 4.051068 42 H 9.824684 2.331775 6.832464 3.585406 4.555811 43 H 10.363988 4.384696 4.508694 2.081749 3.757208 44 H 12.505314 5.151911 2.704578 3.389394 3.376884 21 22 23 24 25 21 C 0.000000 22 C 3.571268 0.000000 23 C 1.516602 2.347356 0.000000 24 C 3.723632 1.546097 2.414725 0.000000 25 C 2.536026 2.435961 1.538425 1.549127 0.000000 26 C 4.247319 2.474510 3.779097 3.100033 3.583845 27 C 6.493374 4.312748 6.052604 5.245358 6.027262 28 C 5.506466 2.468517 4.621640 3.686496 4.753697 29 C 6.461325 3.732447 5.765161 4.860251 5.864072 30 H 6.705315 7.660681 6.522184 8.231846 7.820069 31 H 4.633082 7.333259 5.515116 7.899118 6.907132 32 H 8.470462 9.741635 8.220830 9.655434 9.019388 33 H 7.219672 9.553951 7.667247 9.822621 8.865384 34 H 4.495412 3.099976 3.122875 1.920786 2.309148 35 H 3.850160 4.247786 3.205627 2.927423 1.963925 36 H 5.710103 4.492975 5.602604 5.030397 5.374238 37 H 1.093922 4.370474 2.152190 4.176889 2.735725 38 H 1.091471 3.613707 2.148303 3.879129 2.839027 39 H 4.371080 1.094223 3.035828 2.144973 3.238452 40 H 2.158301 2.912699 1.099018 2.895914 2.156330 41 H 4.456415 2.203784 3.335632 1.097038 2.215376 42 H 2.606491 2.968266 2.183154 2.181625 1.090713 43 H 5.817640 2.580898 4.765697 3.831826 5.004762 44 H 7.410567 4.593403 6.678832 5.758786 6.839238 26 27 28 29 30 26 C 0.000000 27 C 2.518454 0.000000 28 C 2.418402 2.429784 0.000000 29 C 2.846682 1.454973 1.349397 0.000000 30 H 9.601417 11.047083 9.125290 10.226869 0.000000 31 H 8.286617 9.925324 8.820690 9.681320 4.492903 32 H 11.874961 13.798432 11.770174 13.043350 4.183546 33 H 11.110732 12.925720 11.369441 12.441048 3.666475 34 H 5.019181 7.103187 5.303264 6.562342 7.805050 35 H 5.251497 7.699020 6.522941 7.609947 8.703407 36 H 2.028985 2.072270 3.689629 3.306284 11.324325 37 H 5.030998 7.387854 6.451736 7.420327 6.999320 38 H 3.611240 5.797236 5.196098 5.975476 7.598589 39 H 3.338221 4.712632 2.462135 3.811377 7.366044 40 H 4.758989 6.932588 5.243957 6.476953 5.664830 41 H 2.887194 4.921852 3.723383 4.709393 9.325284 42 H 3.274956 5.789397 4.961032 5.893763 8.645064 43 H 3.359268 3.432173 1.084506 2.131373 8.601132 44 H 3.928231 2.187185 2.125624 1.081611 10.643991 31 32 33 34 35 31 H 0.000000 32 H 6.891302 0.000000 33 H 3.698609 4.107655 0.000000 34 H 8.158965 8.477196 9.357171 0.000000 35 H 7.887131 8.991609 9.297605 2.502796 0.000000 36 H 9.517705 13.752248 12.648549 6.938571 6.836463 37 H 4.767004 8.245244 7.048664 4.631507 3.465737 38 H 5.207754 9.547502 8.109298 5.027983 4.263892 39 H 7.666418 9.521938 9.631498 3.182829 4.881920 40 H 5.246295 7.170151 6.929008 2.939036 3.375213 41 H 8.832557 10.689602 10.863289 2.570471 3.211523 42 H 7.211213 9.875723 9.433253 3.237521 2.184614 43 H 8.826695 11.265343 11.116857 5.150130 6.733252 44 H 10.358069 13.607461 13.063341 7.351969 8.581901 36 37 38 39 40 36 H 0.000000 37 H 6.420498 0.000000 38 H 4.815757 1.794258 0.000000 39 H 5.284357 5.170968 4.554891 0.000000 40 H 6.645613 2.538218 3.057548 3.266181 0.000000 41 H 4.591406 4.853779 4.400826 2.816861 3.939667 42 H 4.788751 2.708417 2.535267 3.942477 3.030896 43 H 4.770867 6.763684 5.695879 2.100020 5.175728 44 H 4.219719 8.397831 6.964079 4.472372 7.309560 41 42 43 44 41 H 0.000000 42 H 2.394509 0.000000 43 H 4.046459 5.424291 0.000000 44 H 5.628993 6.934072 2.488147 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.409851 -0.764187 0.602562 2 15 0 -1.410802 -1.221984 -1.421219 3 15 0 -5.795549 0.621046 0.743406 4 8 0 -1.940987 -0.552972 0.045675 5 8 0 -4.216647 0.612557 0.250755 6 8 0 0.152536 -1.295220 -1.170848 7 8 0 -3.207241 -0.729619 2.174393 8 8 0 -1.815908 -2.751494 -1.267339 9 8 0 -6.526989 -0.324363 -0.299572 10 8 0 -6.328280 2.054975 0.308696 11 8 0 2.580891 3.321484 0.603957 12 8 0 1.435428 2.943114 -1.734056 13 8 0 2.196982 0.158633 0.326869 14 8 0 -4.132437 -1.930818 0.001514 15 8 0 -1.896656 -0.431615 -2.565225 16 8 0 -5.842915 0.293517 2.193825 17 8 0 4.605570 0.073925 -1.471904 18 8 0 7.850785 -1.986242 0.999429 19 7 0 4.495173 0.294342 0.821752 20 7 0 6.203268 -0.934945 -0.188253 21 6 0 1.047290 -0.301621 -1.736519 22 6 0 3.223119 1.029021 0.763304 23 6 0 1.419428 0.754477 -0.713654 24 6 0 3.195713 2.285369 -0.137394 25 6 0 2.284590 1.872610 -1.320305 26 6 0 5.065444 -0.176763 -0.365909 27 6 0 6.840723 -1.304925 1.019099 28 6 0 5.038129 -0.042128 2.048588 29 6 0 6.153549 -0.787749 2.192669 30 1 0 -4.060097 -0.470856 2.604818 31 1 0 -2.758516 -2.835307 -0.987039 32 1 0 -6.376613 2.656902 1.070888 33 1 0 -6.002541 -1.148333 -0.430140 34 1 0 1.959210 3.750213 -0.016120 35 1 0 1.847345 3.388335 -2.490089 36 1 0 6.630535 -1.276662 -1.042291 37 1 0 0.572423 0.167600 -2.603120 38 1 0 1.939175 -0.851063 -2.043055 39 1 0 3.028792 1.356903 1.789001 40 1 0 0.512546 1.206358 -0.287964 41 1 0 4.202098 2.576626 -0.462740 42 1 0 2.887431 1.497827 -2.148420 43 1 0 4.496645 0.349429 2.902772 44 1 0 6.554547 -1.023510 3.169142 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2897566 0.0527478 0.0515764 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3707.5855379975 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17440926 A.U. after 10 cycles Convg = 0.4955D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000044585 RMS 0.000007110 Step number 69 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.89D+01 RLast= 1.04D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00012 0.00134 0.00230 0.00304 0.00343 Eigenvalues --- 0.00380 0.00476 0.00549 0.00863 0.00956 Eigenvalues --- 0.01207 0.01391 0.01734 0.02169 0.02430 Eigenvalues --- 0.02613 0.02625 0.02667 0.02804 0.02945 Eigenvalues --- 0.03374 0.03507 0.03806 0.04298 0.04413 Eigenvalues --- 0.04699 0.05253 0.05295 0.05387 0.05557 Eigenvalues --- 0.05718 0.05840 0.06054 0.06578 0.06629 Eigenvalues --- 0.06986 0.07740 0.08330 0.08900 0.11183 Eigenvalues --- 0.12138 0.13654 0.14028 0.14434 0.14732 Eigenvalues --- 0.14882 0.15486 0.15679 0.15799 0.15896 Eigenvalues --- 0.15969 0.16015 0.16092 0.16196 0.16354 Eigenvalues --- 0.16563 0.17068 0.17301 0.17624 0.17710 Eigenvalues --- 0.18379 0.19098 0.19208 0.20848 0.21057 Eigenvalues --- 0.21471 0.21750 0.22183 0.22470 0.22608 Eigenvalues --- 0.23318 0.23662 0.23897 0.24727 0.24948 Eigenvalues --- 0.25191 0.25344 0.25694 0.28000 0.28514 Eigenvalues --- 0.30100 0.31995 0.33699 0.33811 0.34152 Eigenvalues --- 0.34329 0.34396 0.34911 0.35675 0.37191 Eigenvalues --- 0.38758 0.40402 0.42033 0.45179 0.46837 Eigenvalues --- 0.48354 0.48497 0.49052 0.51078 0.51224 Eigenvalues --- 0.51513 0.52213 0.53553 0.55353 0.58732 Eigenvalues --- 0.60189 0.60938 0.61728 0.63189 0.66348 Eigenvalues --- 0.74393 0.76587 0.77673 0.79188 0.88853 Eigenvalues --- 0.92699 0.94014 0.94272 0.95324 0.95771 Eigenvalues --- 0.98514 0.98604 1.00042 1.00755 1.02370 Eigenvalues --- 1.033871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.490 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.62941 -0.58190 -0.75704 0.68850 0.33490 DIIS coeff's: -0.04561 -0.37978 0.40139 -0.42569 0.02069 DIIS coeff's: 0.22751 -0.11239 Cosine: 0.562 > 0.500 Length: 0.876 GDIIS step was calculated using 12 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00586001 RMS(Int)= 0.00000408 Iteration 2 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99526 0.00000 0.00006 0.00000 0.00006 2.99532 R2 3.08790 0.00002 -0.00003 0.00001 -0.00002 3.08788 R3 2.99562 0.00001 0.00001 0.00003 0.00004 2.99566 R4 2.83107 -0.00000 0.00001 -0.00002 -0.00001 2.83106 R5 3.20722 0.00001 -0.00008 0.00001 -0.00007 3.20715 R6 2.99513 -0.00003 -0.00000 -0.00002 -0.00002 2.99511 R7 3.00412 -0.00003 -0.00006 0.00001 -0.00005 3.00407 R8 2.78341 -0.00000 -0.00000 0.00001 0.00001 2.78342 R9 3.12560 -0.00004 -0.00003 0.00002 -0.00000 3.12560 R10 2.99783 0.00003 0.00001 0.00003 0.00004 2.99787 R11 3.00515 0.00004 0.00004 0.00003 0.00007 3.00523 R12 2.81134 0.00000 -0.00000 0.00000 -0.00000 2.81133 R13 2.74356 -0.00001 -0.00006 0.00001 -0.00005 2.74351 R14 1.87034 0.00001 -0.00003 0.00001 -0.00002 1.87032 R15 1.86510 -0.00002 -0.00001 -0.00001 -0.00001 1.86508 R16 1.86214 0.00000 0.00001 -0.00000 0.00001 1.86215 R17 1.83760 -0.00000 -0.00000 0.00001 0.00000 1.83760 R18 2.67324 0.00002 0.00002 0.00000 0.00003 2.67327 R19 1.84652 -0.00000 0.00001 -0.00001 -0.00001 1.84651 R20 2.69791 0.00000 -0.00003 -0.00002 -0.00005 2.69785 R21 1.83165 -0.00000 -0.00000 0.00000 -0.00000 1.83165 R22 2.67315 0.00001 0.00009 0.00003 0.00011 2.67326 R23 2.70060 -0.00000 -0.00007 -0.00001 -0.00008 2.70052 R24 2.31255 -0.00000 -0.00002 -0.00002 -0.00003 2.31251 R25 2.30268 -0.00000 0.00001 -0.00000 0.00000 2.30268 R26 2.77815 -0.00001 -0.00010 -0.00004 -0.00014 2.77800 R27 2.64406 -0.00000 0.00003 0.00003 0.00006 2.64412 R28 2.61380 -0.00000 0.00001 -0.00001 0.00000 2.61380 R29 2.60552 -0.00000 -0.00001 0.00001 0.00000 2.60553 R30 2.67310 0.00001 -0.00001 0.00001 0.00000 2.67310 R31 1.91666 -0.00000 -0.00000 0.00000 0.00000 1.91666 R32 2.86596 -0.00000 0.00002 -0.00003 -0.00001 2.86596 R33 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R34 2.06258 0.00000 -0.00000 0.00000 0.00000 2.06258 R35 2.92170 -0.00001 0.00000 0.00002 0.00003 2.92173 R36 2.06778 -0.00000 0.00000 0.00001 0.00001 2.06779 R37 2.90720 0.00000 0.00000 -0.00004 -0.00004 2.90716 R38 2.07684 0.00000 0.00002 0.00001 0.00003 2.07687 R39 2.92743 -0.00001 -0.00000 -0.00000 -0.00000 2.92742 R40 2.07310 -0.00000 0.00002 -0.00003 -0.00001 2.07309 R41 2.06115 0.00000 0.00001 0.00001 0.00002 2.06117 R42 2.74950 -0.00000 -0.00001 0.00001 -0.00000 2.74950 R43 2.54999 0.00000 -0.00000 -0.00000 -0.00000 2.54999 R44 2.04942 -0.00000 -0.00001 0.00001 -0.00000 2.04942 R45 2.04395 -0.00000 -0.00000 0.00001 0.00000 2.04395 A1 1.84381 -0.00000 -0.00004 -0.00002 -0.00006 1.84375 A2 1.79982 -0.00001 -0.00004 -0.00001 -0.00005 1.79977 A3 1.99302 0.00001 0.00004 0.00001 0.00006 1.99308 A4 1.83197 -0.00000 -0.00006 0.00006 0.00000 1.83197 A5 1.90878 -0.00000 0.00011 -0.00006 0.00006 1.90883 A6 2.06740 0.00000 -0.00003 0.00002 -0.00002 2.06738 A7 1.76177 -0.00002 -0.00004 -0.00002 -0.00006 1.76171 A8 1.78850 0.00000 0.00006 -0.00005 0.00001 1.78851 A9 1.93557 0.00001 0.00002 0.00005 0.00007 1.93564 A10 1.76359 0.00001 -0.00003 0.00007 0.00003 1.76363 A11 2.06332 0.00000 -0.00000 -0.00002 -0.00003 2.06329 A12 2.10297 -0.00000 -0.00000 -0.00003 -0.00003 2.10293 A13 1.81446 0.00000 0.00004 -0.00004 0.00001 1.81446 A14 1.81625 -0.00000 -0.00004 0.00002 -0.00002 1.81622 A15 1.89616 -0.00000 -0.00001 0.00000 -0.00001 1.89615 A16 1.77541 0.00000 -0.00004 0.00006 0.00002 1.77543 A17 2.08875 0.00000 0.00001 0.00000 0.00002 2.08876 A18 2.04245 -0.00001 0.00003 -0.00005 -0.00002 2.04243 A19 2.14199 0.00002 0.00003 -0.00002 0.00001 2.14200 A20 1.99492 -0.00000 -0.00005 0.00001 -0.00004 1.99488 A21 2.11148 0.00000 0.00000 -0.00002 -0.00002 2.11146 A22 1.90369 -0.00000 -0.00005 0.00006 0.00002 1.90371 A23 1.93111 0.00001 -0.00000 0.00000 0.00000 1.93112 A24 1.91776 -0.00000 -0.00005 0.00004 -0.00001 1.91775 A25 1.93964 -0.00001 -0.00002 -0.00007 -0.00009 1.93955 A26 1.83933 0.00000 0.00002 -0.00001 0.00001 1.83934 A27 1.89410 0.00000 0.00004 -0.00003 0.00001 1.89411 A28 1.94205 -0.00000 -0.00011 -0.00006 -0.00017 1.94188 A29 2.07965 0.00000 0.00001 -0.00001 0.00000 2.07965 A30 2.09034 -0.00000 -0.00002 0.00001 -0.00001 2.09033 A31 2.10714 0.00000 0.00000 0.00001 0.00001 2.10715 A32 2.24681 -0.00000 0.00002 -0.00000 0.00002 2.24683 A33 2.00911 0.00000 -0.00001 0.00001 -0.00000 2.00911 A34 2.02722 -0.00000 -0.00001 -0.00001 -0.00001 2.02721 A35 1.94444 -0.00000 0.00016 0.00003 0.00019 1.94463 A36 1.91206 0.00000 -0.00004 0.00003 -0.00001 1.91205 A37 1.84264 -0.00000 -0.00016 -0.00002 -0.00017 1.84247 A38 1.91997 -0.00000 -0.00004 -0.00002 -0.00006 1.91991 A39 1.91713 0.00001 0.00005 -0.00004 0.00001 1.91714 A40 1.92640 -0.00000 0.00003 0.00001 0.00004 1.92644 A41 1.90969 0.00000 -0.00006 -0.00004 -0.00010 1.90959 A42 1.88325 -0.00000 -0.00001 -0.00005 -0.00006 1.88319 A43 1.92277 -0.00000 0.00002 0.00004 0.00005 1.92283 A44 2.03150 -0.00000 0.00002 0.00004 0.00006 2.03157 A45 1.84019 0.00000 0.00003 0.00005 0.00008 1.84026 A46 1.87490 0.00000 0.00001 -0.00003 -0.00003 1.87487 A47 1.91158 0.00001 -0.00005 0.00001 -0.00004 1.91155 A48 1.85893 -0.00000 -0.00010 -0.00008 -0.00017 1.85876 A49 1.91599 -0.00000 0.00008 0.00006 0.00014 1.91613 A50 1.95860 0.00000 0.00016 -0.00001 0.00015 1.95874 A51 1.92312 -0.00000 -0.00002 0.00005 0.00002 1.92314 A52 1.89437 -0.00000 -0.00007 -0.00003 -0.00010 1.89426 A53 1.87295 -0.00000 -0.00003 -0.00001 -0.00003 1.87292 A54 1.91740 -0.00000 -0.00004 0.00001 -0.00003 1.91737 A55 1.93871 0.00000 0.00005 -0.00003 0.00002 1.93873 A56 1.81188 0.00000 -0.00002 -0.00002 -0.00004 1.81185 A57 1.95223 0.00000 0.00002 0.00003 0.00005 1.95227 A58 1.96474 -0.00000 0.00001 0.00001 0.00002 1.96476 A59 1.90156 -0.00000 0.00008 -0.00003 0.00005 1.90161 A60 1.95124 -0.00000 -0.00001 0.00002 0.00002 1.95126 A61 1.94589 -0.00000 0.00002 0.00006 0.00009 1.94597 A62 1.79600 0.00000 -0.00008 -0.00008 -0.00016 1.79584 A63 1.93958 0.00000 -0.00001 -0.00000 -0.00001 1.93957 A64 1.92435 0.00000 -0.00001 0.00001 -0.00000 1.92435 A65 2.14720 -0.00000 -0.00000 0.00000 -0.00000 2.14720 A66 2.14030 0.00000 0.00003 0.00001 0.00004 2.14034 A67 1.99558 -0.00000 -0.00003 -0.00001 -0.00003 1.99555 A68 2.10135 -0.00000 -0.00000 -0.00001 -0.00001 2.10134 A69 2.21838 0.00000 -0.00000 0.00001 0.00000 2.21838 A70 1.96345 -0.00000 0.00001 0.00000 0.00001 1.96346 A71 2.15748 0.00000 0.00000 -0.00000 -0.00000 2.15748 A72 1.99850 -0.00000 0.00001 -0.00001 -0.00000 1.99850 A73 2.12718 0.00000 -0.00001 0.00001 0.00001 2.12718 A74 2.09519 0.00000 -0.00001 0.00000 -0.00000 2.09518 A75 2.06645 0.00000 0.00001 -0.00000 0.00001 2.06646 A76 2.12151 -0.00000 -0.00001 -0.00000 -0.00001 2.12150 D1 -1.76269 -0.00001 -0.00045 -0.00018 -0.00063 -1.76332 D2 2.60214 -0.00000 -0.00036 -0.00024 -0.00060 2.60154 D3 0.33550 -0.00000 -0.00031 -0.00026 -0.00057 0.33493 D4 3.14032 0.00001 -0.00012 0.00012 0.00000 3.14032 D5 -1.24753 0.00000 -0.00020 0.00012 -0.00008 -1.24761 D6 0.98778 0.00000 -0.00021 0.00015 -0.00006 0.98771 D7 2.72665 -0.00000 0.00028 -0.00018 0.00010 2.72675 D8 0.79946 -0.00000 0.00036 -0.00017 0.00019 0.79965 D9 -1.33609 0.00000 0.00027 -0.00015 0.00012 -1.33597 D10 -2.70878 -0.00001 0.00013 -0.00013 0.00000 -2.70877 D11 -0.89290 -0.00001 0.00010 -0.00008 0.00003 -0.89287 D12 1.37336 -0.00000 0.00015 -0.00012 0.00004 1.37340 D13 -1.76422 -0.00000 0.00043 -0.00046 -0.00003 -1.76426 D14 2.68319 -0.00000 0.00038 -0.00042 -0.00004 2.68315 D15 0.34886 -0.00001 0.00042 -0.00042 -0.00000 0.34886 D16 0.87384 0.00001 0.00012 0.00036 0.00047 0.87431 D17 2.68829 -0.00000 0.00008 0.00034 0.00042 2.68871 D18 -1.28443 0.00000 0.00004 0.00035 0.00039 -1.28404 D19 -1.30516 0.00000 -0.00014 -0.00008 -0.00022 -1.30538 D20 3.12539 -0.00000 -0.00010 -0.00013 -0.00023 3.12516 D21 0.93729 0.00001 -0.00010 -0.00009 -0.00019 0.93710 D22 0.80303 0.00000 0.00052 -0.00011 0.00041 0.80344 D23 2.68620 0.00000 0.00047 -0.00008 0.00039 2.68659 D24 -1.31552 -0.00000 0.00049 -0.00008 0.00040 -1.31512 D25 -1.78969 -0.00000 -0.00049 0.00016 -0.00033 -1.79002 D26 2.61172 -0.00001 -0.00051 0.00018 -0.00033 2.61138 D27 0.30203 -0.00001 -0.00052 0.00016 -0.00036 0.30167 D28 1.73250 -0.00001 -0.00324 -0.00014 -0.00338 1.72913 D29 -0.39596 -0.00001 -0.00326 -0.00016 -0.00342 -0.39938 D30 -2.47032 -0.00001 -0.00319 -0.00018 -0.00337 -2.47369 D31 -2.36804 -0.00000 -0.00044 -0.00008 -0.00052 -2.36857 D32 -0.40910 -0.00000 -0.00049 -0.00010 -0.00060 -0.40969 D33 1.77625 -0.00000 -0.00048 -0.00010 -0.00058 1.77568 D34 -2.61933 0.00000 0.00012 -0.00035 -0.00023 -2.61956 D35 1.69068 0.00000 0.00018 -0.00026 -0.00008 1.69061 D36 -0.47236 0.00000 0.00018 -0.00033 -0.00015 -0.47251 D37 -2.30292 0.00000 -0.00088 -0.00046 -0.00134 -2.30426 D38 -0.07702 -0.00000 -0.00090 -0.00046 -0.00137 -0.07838 D39 1.96488 -0.00000 -0.00089 -0.00051 -0.00141 1.96347 D40 2.48060 0.00001 0.00112 0.00059 0.00171 2.48230 D41 0.35875 0.00000 0.00101 0.00064 0.00165 0.36040 D42 -1.68891 0.00000 0.00111 0.00069 0.00180 -1.68711 D43 1.15144 0.00000 0.00017 0.00016 0.00034 1.15177 D44 -0.98840 0.00000 0.00022 0.00022 0.00045 -0.98795 D45 -3.06423 0.00000 0.00018 0.00021 0.00039 -3.06384 D46 -1.87303 -0.00000 0.00025 0.00009 0.00034 -1.87269 D47 2.27032 0.00000 0.00030 0.00015 0.00045 2.27077 D48 0.19449 0.00000 0.00026 0.00014 0.00039 0.19488 D49 0.09377 -0.00000 -0.00000 -0.00007 -0.00007 0.09370 D50 -3.06236 -0.00000 -0.00001 -0.00006 -0.00007 -3.06244 D51 3.11708 -0.00000 -0.00008 0.00001 -0.00007 3.11701 D52 -0.03906 -0.00000 -0.00009 0.00001 -0.00008 -0.03913 D53 3.06472 0.00000 -0.00000 0.00011 0.00010 3.06482 D54 -0.08397 0.00000 0.00001 0.00008 0.00009 -0.08388 D55 0.04213 0.00000 0.00008 0.00003 0.00011 0.04224 D56 -3.10656 0.00000 0.00009 0.00001 0.00010 -3.10646 D57 -3.13789 0.00000 -0.00003 -0.00004 -0.00007 -3.13796 D58 0.01818 0.00000 -0.00002 -0.00005 -0.00007 0.01811 D59 -0.00665 -0.00000 0.00007 0.00001 0.00008 -0.00658 D60 -3.13377 0.00000 0.00008 0.00000 0.00008 -3.13369 D61 -3.14119 0.00000 0.00006 0.00013 0.00019 -3.14101 D62 0.00250 -0.00000 0.00013 0.00004 0.00017 0.00267 D63 0.01084 0.00000 -0.00004 0.00007 0.00004 0.01088 D64 -3.12865 0.00000 0.00004 -0.00002 0.00002 -3.12863 D65 1.15340 -0.00000 -0.00015 0.00004 -0.00011 1.15329 D66 -3.06908 0.00000 -0.00020 -0.00005 -0.00026 -3.06934 D67 -0.95597 -0.00000 -0.00020 -0.00007 -0.00027 -0.95624 D68 -3.00590 -0.00000 -0.00013 0.00009 -0.00004 -3.00594 D69 -0.94519 0.00000 -0.00018 -0.00000 -0.00018 -0.94538 D70 1.16792 -0.00000 -0.00018 -0.00002 -0.00020 1.16772 D71 -0.88205 -0.00000 -0.00008 0.00007 -0.00002 -0.88206 D72 1.17866 0.00000 -0.00013 -0.00003 -0.00016 1.17850 D73 -2.99141 -0.00000 -0.00013 -0.00004 -0.00018 -2.99159 D74 1.79910 0.00000 0.00036 0.00010 0.00046 1.79955 D75 -0.23071 0.00000 0.00043 0.00010 0.00052 -0.23018 D76 -2.35361 -0.00000 0.00041 0.00008 0.00049 -2.35311 D77 -2.33050 0.00000 0.00029 0.00004 0.00032 -2.33018 D78 1.92288 0.00000 0.00035 0.00004 0.00039 1.92327 D79 -0.20002 0.00000 0.00034 0.00002 0.00036 -0.19966 D80 -0.27361 0.00000 0.00034 0.00010 0.00044 -0.27317 D81 -2.30341 0.00000 0.00041 0.00010 0.00051 -2.30290 D82 1.85687 -0.00000 0.00040 0.00008 0.00048 1.85735 D83 -2.55451 0.00000 -0.00067 -0.00052 -0.00119 -2.55570 D84 -0.48141 0.00000 -0.00069 -0.00054 -0.00123 -0.48264 D85 1.57793 0.00000 -0.00075 -0.00057 -0.00133 1.57661 D86 1.63701 -0.00001 -0.00065 -0.00047 -0.00112 1.63589 D87 -2.57307 -0.00001 -0.00066 -0.00050 -0.00116 -2.57423 D88 -0.51373 -0.00000 -0.00073 -0.00053 -0.00126 -0.51499 D89 -0.49257 -0.00000 -0.00067 -0.00050 -0.00117 -0.49374 D90 1.58054 -0.00000 -0.00069 -0.00053 -0.00121 1.57933 D91 -2.64330 -0.00000 -0.00075 -0.00056 -0.00131 -2.64462 D92 0.46138 0.00000 0.00025 0.00021 0.00046 0.46184 D93 -1.57669 0.00000 0.00021 0.00028 0.00048 -1.57621 D94 2.63647 0.00000 0.00027 0.00032 0.00058 2.63705 D95 2.45969 -0.00000 0.00019 0.00020 0.00039 2.46009 D96 0.42162 -0.00000 0.00015 0.00027 0.00042 0.42204 D97 -1.64840 -0.00000 0.00021 0.00031 0.00051 -1.64788 D98 -1.70896 0.00000 0.00021 0.00023 0.00044 -1.70852 D99 2.53615 0.00000 0.00017 0.00030 0.00046 2.53661 D100 0.46613 0.00000 0.00023 0.00034 0.00056 0.46669 D101 3.14095 -0.00000 -0.00006 -0.00009 -0.00015 3.14080 D102 -0.00941 -0.00000 -0.00001 -0.00011 -0.00012 -0.00953 D103 -0.00292 -0.00000 -0.00014 0.00001 -0.00013 -0.00305 D104 3.12991 -0.00000 -0.00009 -0.00001 -0.00010 3.12981 D105 -0.01907 0.00000 0.00005 -0.00005 0.00001 -0.01906 D106 3.13157 0.00000 -0.00000 -0.00002 -0.00003 3.13155 D107 3.13013 0.00000 0.00004 -0.00002 0.00002 3.13015 D108 -0.00241 0.00000 -0.00002 0.00000 -0.00001 -0.00243 Item Value Threshold Converged? Maximum Force 0.000045 0.002500 YES RMS Force 0.000007 0.001667 YES Maximum Displacement 0.023544 0.010000 NO RMS Displacement 0.005862 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.881231 0.000000 3 P 2.762243 5.225986 0.000000 4 O 1.585055 1.697153 4.089305 0.000000 5 O 1.634035 3.746477 1.653996 2.564940 0.000000 6 O 4.014617 1.584942 6.535773 2.532430 4.974995 7 O 1.585233 4.049248 3.251374 2.483142 2.553579 8 O 3.160141 1.589684 5.590936 2.563775 4.403220 9 O 3.274841 5.314377 1.586402 4.604723 2.553131 10 O 4.068304 6.157826 1.590299 5.110621 2.557918 11 O 7.245215 6.374124 8.791901 5.975861 7.316290 12 O 6.532989 5.052724 7.987318 5.176077 6.426687 13 O 5.684525 4.238103 8.010545 4.203913 6.423952 14 O 1.498131 3.151795 3.134985 2.589059 2.556981 15 O 3.526460 1.472923 5.221310 2.614132 3.795676 16 O 3.093471 5.916799 1.487693 4.533772 2.553822 17 O 8.321571 6.157782 10.647375 6.749265 9.003970 18 O 11.329141 9.605340 13.888613 9.938401 12.360619 19 N 7.972870 6.496282 10.287796 6.533104 8.728440 20 N 9.644151 7.721071 12.130469 8.154220 10.539143 21 C 5.054768 2.643571 7.336551 3.488328 5.700305 22 C 6.866924 5.593507 9.019013 5.443199 7.460469 23 C 5.228526 3.522120 7.358342 3.682798 5.716199 24 C 7.308599 5.928293 9.179155 5.867821 7.601835 25 C 6.561786 4.819929 8.430147 5.058856 6.803343 26 C 8.547884 6.646209 10.942176 7.026342 9.331884 27 C 10.268231 8.606621 12.777652 8.863412 11.241887 28 C 8.593074 7.415813 10.920477 7.272074 9.439737 29 C 9.687098 8.393851 12.107776 8.371567 10.632957 30 H 2.125555 4.877591 2.769375 3.323655 2.596235 31 H 2.691046 2.146515 4.916233 2.635306 3.943399 32 H 4.552429 6.776677 2.142309 5.570419 3.085138 33 H 2.817372 4.698496 2.133267 4.132719 2.598994 34 H 7.037681 6.165341 8.388724 5.804637 6.924744 35 H 7.379782 5.744905 8.748545 6.027263 7.210964 36 H 10.185924 8.054375 12.694120 8.669690 11.084155 37 H 5.198334 2.695253 7.210502 3.723778 5.595233 38 H 5.967845 3.428063 8.352157 4.416211 6.730386 39 H 6.873353 6.051307 8.903757 5.594855 7.432094 40 H 4.476597 3.295951 6.414185 3.035421 4.792088 41 H 8.376742 6.843589 10.251623 6.909740 8.668002 42 H 7.234437 5.138505 9.193282 5.686035 7.549869 43 H 8.298921 7.484094 10.505062 7.092240 9.098187 44 H 10.283849 9.194139 12.679929 9.056543 11.267076 6 7 8 9 10 6 O 0.000000 7 O 4.774456 0.000000 8 O 2.450474 4.226716 0.000000 9 O 6.805932 4.160227 5.387911 0.000000 10 O 7.444172 4.579825 6.779129 2.463949 0.000000 11 O 5.509524 7.232887 7.725333 9.842119 8.990896 12 O 4.463734 7.095677 6.572633 8.722799 8.074901 13 O 2.921801 5.775233 5.206822 8.754695 8.726421 14 O 4.487810 2.649578 2.766037 2.899378 4.561101 15 O 2.624720 4.926589 2.659440 5.156299 5.838953 16 O 7.056016 2.827272 6.120975 2.658369 2.625287 17 O 4.671685 8.656746 7.022888 11.202042 11.251992 18 O 8.030715 11.182161 9.962968 14.528645 14.751822 19 N 5.036596 7.879288 7.313705 11.090234 10.967868 20 N 6.143369 9.698404 8.297283 12.743813 12.887357 21 C 1.451802 5.794593 3.797313 7.709403 8.008487 22 C 4.309716 6.807551 6.618391 9.893441 9.606578 23 C 2.452746 5.650901 4.802068 8.026594 7.918078 24 C 4.811538 7.441217 7.193960 10.061671 9.528407 25 C 3.821555 7.009559 6.180080 9.135608 8.763920 26 C 5.105012 8.666286 7.405852 11.591553 11.624462 27 C 7.039827 10.121646 9.073324 13.464320 13.600670 28 C 5.984197 8.264113 8.082275 11.795686 11.675048 29 C 6.899164 9.349861 8.909068 12.923767 12.926648 30 H 5.716491 0.989730 5.022673 3.813766 4.098348 31 H 3.298539 3.824741 0.986960 4.581090 6.192485 32 H 7.954700 4.767546 7.451595 3.284573 0.972417 33 H 6.201660 3.843847 4.561418 0.985406 3.303646 34 H 5.481797 7.178647 7.619468 9.409411 8.454918 35 H 5.152518 8.019229 7.252517 9.417723 8.743894 36 H 6.482794 10.359908 8.582922 13.213779 13.445448 37 H 2.089836 6.159624 4.000855 7.481741 7.726963 38 H 2.037027 6.653541 4.280218 8.660599 9.073735 39 H 4.905290 6.577992 7.047506 9.913847 9.484201 40 H 2.677452 4.862633 4.694050 7.199196 6.913412 41 H 5.647757 8.527142 8.077911 11.109842 10.563272 42 H 4.029804 7.796586 6.400014 9.765412 9.553262 43 H 6.177804 7.800370 8.175334 11.487228 11.244476 44 H 7.739924 9.803862 9.630978 13.542189 13.535895 11 12 13 14 15 11 O 0.000000 12 O 2.630994 0.000000 13 O 3.198340 3.547117 0.000000 14 O 8.539588 7.599387 6.670390 0.000000 15 O 6.640370 4.810855 5.044058 3.719237 0.000000 16 O 9.083065 8.685092 8.248878 3.560553 6.225056 17 O 4.353416 4.283925 3.007530 9.087052 6.616895 18 O 7.489689 8.539899 6.084204 12.024056 10.497911 19 N 3.588096 4.786585 2.354687 8.944421 7.269154 20 N 5.644738 6.337450 4.184667 10.385439 8.459952 21 C 4.577457 3.267354 2.406423 5.701266 3.061049 22 C 2.386046 3.618998 1.414631 7.961059 6.275638 23 C 3.109906 2.414878 1.429051 6.206639 3.975926 24 C 1.414632 2.465869 2.395007 8.452110 6.258152 25 C 2.426877 1.427643 2.378573 7.574293 4.931483 26 C 4.398748 4.978346 2.969984 9.370603 7.308019 27 C 6.302296 7.405755 4.917773 11.036449 9.486511 28 C 4.408917 6.016732 3.327912 9.579106 8.336447 29 C 5.672074 7.183404 4.475403 10.574512 9.357410 30 H 7.899397 7.791839 6.683345 2.985575 5.604820 31 H 8.300312 7.177529 5.936040 1.919466 3.001669 32 H 8.981656 8.304470 8.953569 5.217963 6.545688 33 H 9.724313 8.586225 8.333485 2.072965 4.683253 34 H 0.977132 1.969269 3.616282 8.325158 6.226865 35 H 3.180738 0.969269 4.299784 8.381897 5.346904 36 H 6.344153 6.728797 4.857133 10.835170 8.708663 37 H 4.925394 3.032910 3.350151 5.773665 2.541747 38 H 4.983067 3.839251 2.588867 6.497317 3.895519 39 H 2.337511 4.179262 2.065426 8.073478 6.807577 40 H 3.088354 2.441398 2.076863 5.610126 3.692656 41 H 2.078719 3.066571 3.238822 9.483772 7.115633 42 H 3.316026 2.090225 2.896955 8.102879 5.175723 43 H 4.217677 6.131856 3.457981 9.377641 8.444605 44 H 6.422486 8.123001 5.334916 11.177974 10.228881 16 17 18 19 20 16 O 0.000000 17 O 11.072753 0.000000 18 O 13.923945 4.569820 0.000000 19 N 10.419446 2.306879 4.061121 0.000000 20 N 12.334180 2.284352 2.286943 2.334278 0.000000 21 C 7.954517 3.591193 7.526686 4.335937 5.423424 22 C 9.198790 2.796321 5.528295 1.470057 3.693703 23 C 7.833471 3.346542 7.198598 3.468651 5.101502 24 C 9.538102 2.942304 6.419319 2.563736 4.406498 25 C 8.992351 2.940674 7.159535 3.459360 4.952114 26 C 11.208774 1.223729 3.591173 1.399206 1.378786 27 C 12.828105 3.619710 1.218526 2.845728 1.414544 28 C 10.874224 3.548878 3.576497 1.383163 2.675472 29 C 12.032138 4.070374 2.396001 2.408432 2.385992 30 H 1.982814 9.589457 12.103742 8.763892 10.639691 31 H 5.424121 7.936564 10.830585 8.104739 9.199380 32 H 2.670356 11.562306 14.955763 11.117274 13.135913 33 H 2.998142 10.730809 13.950875 10.665600 12.209978 34 H 8.809356 4.757730 8.285257 4.367620 6.323792 35 H 9.523315 4.430301 8.780830 5.248999 6.554542 36 H 12.977290 2.471691 2.482145 3.240763 1.014253 37 H 8.013879 4.193482 8.404911 5.210466 6.228413 38 H 8.933701 2.883664 6.748479 4.008851 4.654645 39 H 8.931951 3.842606 5.920452 2.053015 4.386274 40 H 6.880816 4.409847 8.105676 4.233281 6.081510 41 H 10.631917 2.727627 6.022390 2.635333 4.050762 42 H 9.824164 2.331905 6.832671 3.585376 4.556007 43 H 10.348214 4.384704 4.508697 2.081746 3.757211 44 H 12.490044 5.151926 2.704590 3.389392 3.376892 21 22 23 24 25 21 C 0.000000 22 C 3.571727 0.000000 23 C 1.516600 2.347236 0.000000 24 C 3.723926 1.546112 2.414553 0.000000 25 C 2.536132 2.435937 1.538405 1.549125 0.000000 26 C 4.249992 2.474472 3.780084 3.099860 3.584166 27 C 6.495760 4.312671 6.053266 5.245312 6.027552 28 C 5.507442 2.468441 4.621585 3.686642 4.753815 29 C 6.462816 3.732371 5.765345 4.860347 5.864264 30 H 6.705181 7.653187 6.520415 8.227068 7.819055 31 H 4.633064 7.331985 5.514176 7.897707 6.906404 32 H 8.470664 9.730473 8.216851 9.646492 9.016238 33 H 7.219886 9.548073 7.664523 9.817391 8.863107 34 H 4.495046 3.100143 3.122688 1.920802 2.309269 35 H 3.849873 4.247784 3.205676 2.927385 1.963907 36 H 5.713538 4.492932 5.603875 5.030203 5.374660 37 H 1.093920 4.370827 2.152145 4.177097 2.735899 38 H 1.091472 3.614795 2.148307 3.879922 2.839093 39 H 4.370836 1.094229 3.035170 2.144968 3.238239 40 H 2.158327 2.911840 1.099032 2.895017 2.156245 41 H 4.457126 2.203829 3.335610 1.097033 2.215387 42 H 2.606985 2.967979 2.183136 2.181628 1.090723 43 H 5.817801 2.580830 4.765176 3.832087 5.004767 44 H 7.411760 4.593326 6.678827 5.758936 6.839396 26 27 28 29 30 26 C 0.000000 27 C 2.518468 0.000000 28 C 2.418438 2.429780 0.000000 29 C 2.846714 1.454973 1.349396 0.000000 30 H 9.595520 11.037149 9.113176 10.214372 0.000000 31 H 8.289319 9.927961 8.819948 9.681750 4.492796 32 H 11.868378 13.787706 11.755111 13.028675 4.183387 33 H 11.110052 12.923491 11.362610 12.435398 3.666781 34 H 5.019061 7.103043 5.303318 6.562320 7.802423 35 H 5.251367 7.698988 6.523024 7.610013 8.706287 36 H 2.028984 2.072264 3.689634 3.306285 11.318931 37 H 5.033827 7.390495 6.452739 7.421941 7.001613 38 H 3.614831 5.800651 5.198095 5.978037 7.597393 39 H 3.338234 4.712639 2.462167 3.811403 7.355704 40 H 4.759433 6.932561 5.242984 6.476269 5.664045 41 H 2.886766 4.921816 3.723806 4.709710 9.320360 42 H 3.275049 5.789562 4.961014 5.893838 8.644634 43 H 3.359301 3.432172 1.084506 2.131375 8.586816 44 H 3.928262 2.187192 2.125619 1.081611 10.629434 31 32 33 34 35 31 H 0.000000 32 H 6.891972 0.000000 33 H 3.699521 4.107663 0.000000 34 H 8.156106 8.467470 9.349932 0.000000 35 H 7.886327 8.993063 9.296746 2.503089 0.000000 36 H 9.522756 13.747767 12.650804 6.938362 6.836316 37 H 4.767009 8.248675 7.050263 4.630735 3.465384 38 H 5.208441 9.547672 8.110315 5.028032 4.263271 39 H 7.663503 9.506177 9.622402 3.182831 4.881852 40 H 5.244703 7.165218 6.924931 2.938108 3.375566 41 H 8.831844 10.681060 10.858856 2.570285 3.211261 42 H 7.211590 9.875248 9.433291 3.237765 2.184711 43 H 8.824101 11.246836 11.107133 5.150299 6.733399 44 H 10.357773 13.590223 13.056110 7.351977 8.582009 36 37 38 39 40 36 H 0.000000 37 H 6.424384 0.000000 38 H 4.820102 1.794283 0.000000 39 H 5.284361 5.170505 4.555494 0.000000 40 H 6.646484 2.538118 3.057584 3.264450 0.000000 41 H 4.590900 4.854517 4.402120 2.817058 3.938922 42 H 4.789028 2.709511 2.535411 3.942151 3.031057 43 H 4.770872 6.763794 5.697091 2.100070 5.174135 44 H 4.219721 8.399134 6.966381 4.472403 7.308605 41 42 43 44 41 H 0.000000 42 H 2.394637 0.000000 43 H 4.047133 5.424188 0.000000 44 H 5.629449 6.934135 2.488145 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.407564 -0.766321 0.600700 2 15 0 -1.411623 -1.220263 -1.427019 3 15 0 -5.790922 0.621964 0.749874 4 8 0 -1.939111 -0.555205 0.042601 5 8 0 -4.212699 0.612942 0.255069 6 8 0 0.151913 -1.296210 -1.178764 7 8 0 -3.202706 -0.737831 2.172382 8 8 0 -1.818476 -2.749706 -1.277458 9 8 0 -6.525261 -0.318215 -0.295822 10 8 0 -6.321960 2.058469 0.321502 11 8 0 2.575593 3.319627 0.603000 12 8 0 1.435712 2.942188 -1.738012 13 8 0 2.194659 0.156464 0.322516 14 8 0 -4.132727 -1.929665 -0.003590 15 8 0 -1.897834 -0.425737 -2.567997 16 8 0 -5.836842 0.288854 2.199067 17 8 0 4.608074 0.075752 -1.470289 18 8 0 7.848608 -1.983864 1.007648 19 7 0 4.491376 0.293792 0.823296 20 7 0 6.203216 -0.933024 -0.183372 21 6 0 1.047186 -0.301980 -1.742431 22 6 0 3.218962 1.027478 0.762198 23 6 0 1.418272 0.753242 -0.718285 24 6 0 3.192690 2.284410 -0.137743 25 6 0 2.284299 1.871827 -1.322812 26 6 0 5.065218 -0.175647 -0.363342 27 6 0 6.837806 -1.303590 1.025311 28 6 0 5.031297 -0.043505 2.051244 29 6 0 6.146985 -0.788287 2.197563 30 1 0 -4.054587 -0.479497 2.604965 31 1 0 -2.760958 -2.833215 -0.996666 32 1 0 -6.368568 2.657323 1.086221 33 1 0 -6.002470 -1.142654 -0.430040 34 1 0 1.955320 3.748690 -0.018250 35 1 0 1.849168 3.387886 -2.492923 36 1 0 6.633108 -1.273473 -1.036599 37 1 0 0.573241 0.168041 -2.609102 38 1 0 1.939374 -0.851197 -2.048492 39 1 0 3.021757 1.354536 1.787615 40 1 0 0.510960 1.204942 -0.293286 41 1 0 4.199558 2.576545 -0.460784 42 1 0 2.889076 1.497447 -2.149710 43 1 0 4.487147 0.346669 2.904367 44 1 0 6.545546 -1.024710 3.174873 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2892881 0.0527852 0.0516335 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3707.9158955276 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17440892 A.U. after 9 cycles Convg = 0.5246D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000045620 RMS 0.000005553 Step number 70 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-6.01D+00 RLast= 8.48D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00019 0.00067 0.00150 0.00302 0.00350 Eigenvalues --- 0.00373 0.00482 0.00532 0.00841 0.00943 Eigenvalues --- 0.01211 0.01328 0.01676 0.01972 0.02312 Eigenvalues --- 0.02603 0.02621 0.02664 0.02763 0.02865 Eigenvalues --- 0.03369 0.03491 0.03804 0.04283 0.04412 Eigenvalues --- 0.04680 0.05082 0.05289 0.05366 0.05445 Eigenvalues --- 0.05702 0.05850 0.05987 0.06338 0.06616 Eigenvalues --- 0.06978 0.07746 0.08309 0.08913 0.11132 Eigenvalues --- 0.12140 0.13427 0.13812 0.14323 0.14762 Eigenvalues --- 0.14944 0.15455 0.15571 0.15762 0.15898 Eigenvalues --- 0.15950 0.16001 0.16070 0.16191 0.16340 Eigenvalues --- 0.16397 0.17015 0.17317 0.17528 0.17699 Eigenvalues --- 0.18285 0.18370 0.19167 0.20847 0.20965 Eigenvalues --- 0.21429 0.21732 0.22087 0.22358 0.22573 Eigenvalues --- 0.23131 0.23519 0.23753 0.24694 0.24913 Eigenvalues --- 0.25109 0.25241 0.25940 0.28059 0.28389 Eigenvalues --- 0.30483 0.31968 0.33676 0.33777 0.34108 Eigenvalues --- 0.34327 0.34359 0.34830 0.35277 0.37206 Eigenvalues --- 0.38616 0.40358 0.41902 0.43912 0.46564 Eigenvalues --- 0.48028 0.48495 0.48754 0.50658 0.51182 Eigenvalues --- 0.51577 0.52110 0.52152 0.53994 0.55362 Eigenvalues --- 0.58846 0.60932 0.61646 0.61952 0.65626 Eigenvalues --- 0.71364 0.76747 0.77429 0.78487 0.81182 Eigenvalues --- 0.89550 0.93670 0.94307 0.95352 0.97326 Eigenvalues --- 0.97588 0.98525 1.00093 1.00545 1.01256 Eigenvalues --- 1.032961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.478 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.48675 0.01014 -0.97337 -0.08994 0.76954 DIIS coeff's: 0.03989 -0.28465 -0.06422 0.44013 -0.26932 DIIS coeff's: -0.14007 0.11352 0.06577 -0.12684 0.01340 DIIS coeff's: 0.00926 Cosine: 0.778 > 0.500 Length: 0.655 GDIIS step was calculated using 16 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00376085 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99532 -0.00002 0.00006 -0.00002 0.00003 2.99535 R2 3.08788 0.00003 0.00002 0.00004 0.00006 3.08794 R3 2.99566 -0.00000 0.00002 0.00000 0.00002 2.99567 R4 2.83106 -0.00001 -0.00001 -0.00002 -0.00003 2.83103 R5 3.20715 0.00001 -0.00006 0.00003 -0.00003 3.20712 R6 2.99511 -0.00001 -0.00003 -0.00000 -0.00003 2.99507 R7 3.00407 -0.00001 -0.00008 0.00002 -0.00006 3.00401 R8 2.78342 -0.00001 -0.00000 0.00000 0.00000 2.78342 R9 3.12560 -0.00005 -0.00006 -0.00005 -0.00011 3.12549 R10 2.99787 0.00002 0.00003 0.00002 0.00006 2.99792 R11 3.00523 0.00002 0.00007 0.00001 0.00009 3.00532 R12 2.81133 0.00000 0.00000 0.00001 0.00001 2.81134 R13 2.74351 -0.00000 -0.00005 0.00001 -0.00004 2.74346 R14 1.87032 0.00001 -0.00000 0.00002 0.00002 1.87033 R15 1.86508 -0.00002 -0.00003 -0.00000 -0.00003 1.86505 R16 1.86215 -0.00000 0.00000 -0.00002 -0.00002 1.86213 R17 1.83760 -0.00001 -0.00001 0.00000 -0.00000 1.83760 R18 2.67327 0.00002 0.00008 0.00001 0.00009 2.67336 R19 1.84651 0.00000 -0.00001 -0.00000 -0.00001 1.84650 R20 2.69785 0.00000 -0.00005 0.00001 -0.00003 2.69782 R21 1.83165 -0.00000 -0.00000 -0.00000 -0.00001 1.83165 R22 2.67326 0.00000 0.00012 0.00001 0.00013 2.67339 R23 2.70052 0.00000 -0.00004 -0.00001 -0.00005 2.70047 R24 2.31251 0.00000 -0.00002 -0.00000 -0.00002 2.31249 R25 2.30268 -0.00000 0.00000 -0.00000 -0.00000 2.30268 R26 2.77800 0.00000 -0.00010 -0.00000 -0.00010 2.77790 R27 2.64412 -0.00001 0.00004 0.00001 0.00004 2.64416 R28 2.61380 -0.00000 0.00001 -0.00001 0.00001 2.61381 R29 2.60553 0.00000 -0.00000 0.00001 0.00000 2.60553 R30 2.67310 0.00001 0.00000 0.00001 0.00001 2.67312 R31 1.91666 -0.00000 -0.00000 -0.00000 -0.00000 1.91666 R32 2.86596 -0.00000 0.00000 -0.00003 -0.00003 2.86593 R33 2.06721 -0.00000 0.00000 -0.00001 -0.00000 2.06721 R34 2.06258 0.00000 -0.00000 0.00001 0.00001 2.06259 R35 2.92173 -0.00000 -0.00001 0.00000 -0.00001 2.92172 R36 2.06779 -0.00000 -0.00000 0.00000 0.00000 2.06780 R37 2.90716 0.00000 -0.00003 0.00000 -0.00003 2.90713 R38 2.07687 -0.00000 0.00002 0.00000 0.00002 2.07689 R39 2.92742 -0.00001 -0.00008 -0.00002 -0.00010 2.92732 R40 2.07309 0.00000 0.00000 -0.00001 -0.00001 2.07308 R41 2.06117 0.00000 0.00002 -0.00001 0.00001 2.06118 R42 2.74950 -0.00000 -0.00001 0.00000 -0.00001 2.74949 R43 2.54999 -0.00000 0.00000 -0.00000 -0.00000 2.54999 R44 2.04942 -0.00000 -0.00000 0.00000 -0.00000 2.04942 R45 2.04395 -0.00000 -0.00000 0.00000 0.00000 2.04395 A1 1.84375 -0.00000 -0.00005 -0.00001 -0.00005 1.84370 A2 1.79977 -0.00000 -0.00004 0.00000 -0.00004 1.79972 A3 1.99308 0.00000 0.00006 -0.00002 0.00004 1.99311 A4 1.83197 -0.00000 -0.00004 0.00001 -0.00003 1.83194 A5 1.90883 0.00000 0.00003 0.00001 0.00004 1.90887 A6 2.06738 0.00000 0.00002 0.00001 0.00003 2.06741 A7 1.76171 -0.00001 -0.00001 -0.00003 -0.00003 1.76167 A8 1.78851 -0.00000 0.00002 -0.00003 -0.00001 1.78850 A9 1.93564 0.00001 0.00001 0.00004 0.00005 1.93569 A10 1.76363 0.00001 -0.00003 0.00005 0.00003 1.76365 A11 2.06329 -0.00000 0.00001 -0.00003 -0.00002 2.06326 A12 2.10293 -0.00000 -0.00001 -0.00001 -0.00001 2.10292 A13 1.81446 0.00000 0.00004 -0.00000 0.00003 1.81450 A14 1.81622 0.00000 -0.00000 0.00001 0.00001 1.81623 A15 1.89615 0.00000 -0.00001 0.00003 0.00003 1.89618 A16 1.77543 0.00000 -0.00005 0.00003 -0.00002 1.77541 A17 2.08876 -0.00000 0.00003 -0.00003 0.00000 2.08877 A18 2.04243 -0.00001 -0.00001 -0.00004 -0.00005 2.04239 A19 2.14200 0.00001 0.00006 -0.00004 0.00002 2.14202 A20 1.99488 0.00000 -0.00001 0.00003 0.00001 1.99489 A21 2.11146 -0.00001 -0.00002 -0.00003 -0.00004 2.11142 A22 1.90371 -0.00001 -0.00000 -0.00001 -0.00001 1.90370 A23 1.93112 0.00000 -0.00000 0.00003 0.00002 1.93114 A24 1.91775 0.00000 -0.00003 0.00004 0.00001 1.91776 A25 1.93955 -0.00001 -0.00005 -0.00005 -0.00010 1.93945 A26 1.83934 0.00001 0.00005 0.00000 0.00006 1.83939 A27 1.89411 0.00000 0.00001 0.00002 0.00002 1.89414 A28 1.94188 -0.00000 -0.00017 -0.00003 -0.00020 1.94168 A29 2.07965 0.00000 0.00002 0.00000 0.00003 2.07968 A30 2.09033 -0.00000 -0.00004 -0.00001 -0.00005 2.09028 A31 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A32 2.24683 -0.00000 0.00002 -0.00001 0.00001 2.24684 A33 2.00911 0.00000 -0.00001 0.00001 0.00000 2.00911 A34 2.02721 -0.00000 -0.00001 -0.00000 -0.00001 2.02719 A35 1.94463 0.00001 0.00009 0.00003 0.00012 1.94476 A36 1.91205 -0.00000 -0.00002 0.00000 -0.00002 1.91203 A37 1.84247 -0.00000 -0.00006 -0.00002 -0.00008 1.84239 A38 1.91991 -0.00000 -0.00003 -0.00003 -0.00007 1.91984 A39 1.91714 0.00000 0.00004 0.00000 0.00005 1.91719 A40 1.92644 -0.00000 -0.00002 0.00002 -0.00000 1.92644 A41 1.90959 0.00000 -0.00005 -0.00002 -0.00007 1.90952 A42 1.88319 0.00000 -0.00004 -0.00000 -0.00004 1.88315 A43 1.92283 -0.00000 0.00001 0.00003 0.00004 1.92286 A44 2.03157 -0.00000 0.00005 0.00000 0.00005 2.03162 A45 1.84026 -0.00000 0.00004 0.00000 0.00004 1.84030 A46 1.87487 0.00000 -0.00000 -0.00002 -0.00002 1.87485 A47 1.91155 0.00001 0.00001 -0.00000 0.00001 1.91156 A48 1.85876 -0.00000 -0.00015 -0.00004 -0.00019 1.85858 A49 1.91613 -0.00000 0.00009 0.00003 0.00012 1.91625 A50 1.95874 -0.00000 0.00017 -0.00003 0.00013 1.95888 A51 1.92314 -0.00000 -0.00004 0.00004 -0.00000 1.92314 A52 1.89426 0.00000 -0.00008 0.00000 -0.00008 1.89419 A53 1.87292 -0.00000 -0.00010 0.00001 -0.00009 1.87283 A54 1.91737 0.00000 -0.00002 -0.00001 -0.00003 1.91734 A55 1.93873 0.00000 0.00003 -0.00001 0.00002 1.93875 A56 1.81185 0.00000 -0.00003 -0.00001 -0.00004 1.81180 A57 1.95227 0.00000 0.00007 0.00001 0.00008 1.95236 A58 1.96476 0.00000 0.00003 0.00002 0.00005 1.96481 A59 1.90161 -0.00000 0.00006 0.00001 0.00007 1.90168 A60 1.95126 -0.00000 0.00003 0.00002 0.00005 1.95131 A61 1.94597 -0.00000 0.00004 0.00004 0.00008 1.94605 A62 1.79584 0.00000 -0.00013 -0.00002 -0.00014 1.79569 A63 1.93957 0.00000 -0.00001 -0.00002 -0.00003 1.93954 A64 1.92435 0.00000 -0.00000 -0.00004 -0.00004 1.92431 A65 2.14720 -0.00000 -0.00000 0.00001 0.00001 2.14721 A66 2.14034 0.00000 0.00003 -0.00001 0.00002 2.14036 A67 1.99555 -0.00000 -0.00003 -0.00001 -0.00003 1.99551 A68 2.10134 -0.00000 -0.00001 -0.00000 -0.00001 2.10133 A69 2.21838 0.00000 0.00001 -0.00000 0.00000 2.21838 A70 1.96346 0.00000 0.00000 0.00000 0.00001 1.96347 A71 2.15748 -0.00000 -0.00000 -0.00000 -0.00000 2.15748 A72 1.99850 -0.00000 -0.00000 -0.00000 -0.00000 1.99849 A73 2.12718 0.00000 0.00000 0.00001 0.00001 2.12719 A74 2.09518 -0.00000 -0.00000 -0.00000 -0.00000 2.09518 A75 2.06646 0.00000 0.00002 -0.00000 0.00002 2.06648 A76 2.12150 -0.00000 -0.00002 0.00000 -0.00002 2.12149 D1 -1.76332 -0.00001 -0.00023 -0.00015 -0.00037 -1.76369 D2 2.60154 -0.00000 -0.00015 -0.00015 -0.00031 2.60124 D3 0.33493 -0.00000 -0.00018 -0.00015 -0.00033 0.33459 D4 3.14032 0.00001 0.00007 0.00010 0.00018 3.14050 D5 -1.24761 0.00000 -0.00001 0.00011 0.00010 -1.24751 D6 0.98771 0.00000 0.00001 0.00013 0.00014 0.98785 D7 2.72675 -0.00000 0.00011 -0.00017 -0.00006 2.72669 D8 0.79965 0.00000 0.00019 -0.00016 0.00002 0.79967 D9 -1.33597 0.00000 0.00016 -0.00019 -0.00002 -1.33600 D10 -2.70877 -0.00001 -0.00006 -0.00003 -0.00010 -2.70887 D11 -0.89287 -0.00001 -0.00009 0.00001 -0.00008 -0.89295 D12 1.37340 -0.00000 -0.00007 0.00000 -0.00007 1.37333 D13 -1.76426 -0.00001 0.00064 -0.00028 0.00036 -1.76390 D14 2.68315 -0.00000 0.00063 -0.00026 0.00037 2.68353 D15 0.34886 -0.00000 0.00066 -0.00027 0.00039 0.34924 D16 0.87431 0.00001 0.00019 0.00019 0.00038 0.87469 D17 2.68871 0.00000 0.00018 0.00017 0.00035 2.68906 D18 -1.28404 0.00000 0.00016 0.00017 0.00033 -1.28370 D19 -1.30538 0.00000 -0.00011 -0.00004 -0.00015 -1.30553 D20 3.12516 -0.00000 -0.00007 -0.00008 -0.00014 3.12502 D21 0.93710 0.00000 -0.00006 -0.00006 -0.00011 0.93699 D22 0.80344 -0.00000 0.00033 -0.00013 0.00020 0.80364 D23 2.68659 0.00000 0.00033 -0.00011 0.00021 2.68680 D24 -1.31512 -0.00001 0.00030 -0.00016 0.00014 -1.31498 D25 -1.79002 -0.00000 0.00002 -0.00016 -0.00014 -1.79016 D26 2.61138 -0.00001 -0.00000 -0.00016 -0.00017 2.61121 D27 0.30167 -0.00000 0.00000 -0.00013 -0.00012 0.30155 D28 1.72913 -0.00001 -0.00192 0.00001 -0.00191 1.72722 D29 -0.39938 -0.00001 -0.00192 0.00003 -0.00189 -0.40127 D30 -2.47369 -0.00000 -0.00185 0.00002 -0.00183 -2.47552 D31 -2.36857 -0.00000 -0.00087 0.00006 -0.00081 -2.36937 D32 -0.40969 -0.00000 -0.00096 0.00005 -0.00091 -0.41061 D33 1.77568 -0.00000 -0.00092 0.00006 -0.00086 1.77482 D34 -2.61956 0.00000 0.00024 -0.00010 0.00014 -2.61941 D35 1.69061 0.00000 0.00034 -0.00009 0.00025 1.69086 D36 -0.47251 0.00000 0.00029 -0.00009 0.00021 -0.47230 D37 -2.30426 0.00000 -0.00104 -0.00020 -0.00124 -2.30551 D38 -0.07838 -0.00000 -0.00104 -0.00021 -0.00125 -0.07963 D39 1.96347 0.00000 -0.00106 -0.00021 -0.00128 1.96220 D40 2.48230 0.00000 0.00143 0.00020 0.00163 2.48393 D41 0.36040 -0.00000 0.00131 0.00026 0.00157 0.36197 D42 -1.68711 0.00000 0.00144 0.00026 0.00170 -1.68540 D43 1.15177 0.00000 0.00026 0.00012 0.00038 1.15215 D44 -0.98795 0.00000 0.00032 0.00013 0.00045 -0.98750 D45 -3.06384 0.00000 0.00027 0.00014 0.00041 -3.06343 D46 -1.87269 0.00000 0.00037 0.00009 0.00046 -1.87223 D47 2.27077 -0.00000 0.00043 0.00010 0.00053 2.27130 D48 0.19488 0.00000 0.00037 0.00012 0.00049 0.19537 D49 0.09370 -0.00000 -0.00004 -0.00005 -0.00009 0.09361 D50 -3.06244 -0.00000 -0.00009 -0.00004 -0.00013 -3.06257 D51 3.11701 -0.00000 -0.00015 -0.00002 -0.00018 3.11683 D52 -0.03913 -0.00000 -0.00020 -0.00002 -0.00021 -0.03935 D53 3.06482 0.00000 0.00002 0.00004 0.00006 3.06488 D54 -0.08388 0.00000 0.00003 0.00003 0.00006 -0.08382 D55 0.04224 0.00000 0.00013 0.00001 0.00014 0.04238 D56 -3.10646 0.00000 0.00014 0.00000 0.00014 -3.10633 D57 -3.13796 0.00000 0.00008 0.00001 0.00009 -3.13787 D58 0.01811 0.00000 0.00012 0.00001 0.00013 0.01824 D59 -0.00658 -0.00000 0.00004 -0.00002 0.00002 -0.00656 D60 -3.13369 0.00000 0.00008 -0.00003 0.00005 -3.13363 D61 -3.14101 -0.00000 0.00005 -0.00004 0.00002 -3.14099 D62 0.00267 -0.00000 0.00003 0.00001 0.00004 0.00271 D63 0.01088 0.00000 0.00009 -0.00000 0.00009 0.01097 D64 -3.12863 0.00000 0.00007 0.00004 0.00011 -3.12852 D65 1.15329 0.00000 0.00025 -0.00009 0.00016 1.15345 D66 -3.06934 0.00000 0.00017 -0.00015 0.00002 -3.06932 D67 -0.95624 0.00000 0.00016 -0.00015 0.00001 -0.95623 D68 -3.00594 -0.00000 0.00026 -0.00009 0.00017 -3.00577 D69 -0.94538 0.00000 0.00018 -0.00016 0.00003 -0.94535 D70 1.16772 -0.00000 0.00017 -0.00015 0.00002 1.16774 D71 -0.88206 -0.00000 0.00024 -0.00008 0.00016 -0.88191 D72 1.17850 -0.00000 0.00017 -0.00015 0.00001 1.17851 D73 -2.99159 -0.00000 0.00015 -0.00014 0.00001 -2.99158 D74 1.79955 0.00000 0.00025 0.00006 0.00031 1.79987 D75 -0.23018 0.00000 0.00033 0.00007 0.00040 -0.22978 D76 -2.35311 -0.00000 0.00027 0.00006 0.00033 -2.35279 D77 -2.33018 0.00000 0.00019 0.00004 0.00023 -2.32994 D78 1.92327 0.00000 0.00027 0.00005 0.00032 1.92359 D79 -0.19966 0.00000 0.00021 0.00003 0.00024 -0.19941 D80 -0.27317 0.00000 0.00027 0.00003 0.00030 -0.27286 D81 -2.30290 0.00000 0.00035 0.00005 0.00039 -2.30251 D82 1.85735 -0.00000 0.00028 0.00003 0.00031 1.85767 D83 -2.55570 -0.00000 -0.00104 -0.00022 -0.00126 -2.55696 D84 -0.48264 -0.00000 -0.00104 -0.00020 -0.00124 -0.48388 D85 1.57661 0.00000 -0.00112 -0.00027 -0.00138 1.57522 D86 1.63589 -0.00001 -0.00105 -0.00018 -0.00122 1.63467 D87 -2.57423 -0.00001 -0.00105 -0.00016 -0.00121 -2.57544 D88 -0.51499 -0.00000 -0.00113 -0.00022 -0.00135 -0.51634 D89 -0.49374 -0.00000 -0.00105 -0.00021 -0.00126 -0.49499 D90 1.57933 -0.00000 -0.00105 -0.00019 -0.00124 1.57809 D91 -2.64462 -0.00000 -0.00113 -0.00025 -0.00138 -2.64600 D92 0.46184 0.00000 0.00057 0.00009 0.00065 0.46249 D93 -1.57621 0.00000 0.00055 0.00008 0.00063 -1.57558 D94 2.63705 0.00000 0.00064 0.00013 0.00076 2.63782 D95 2.46009 -0.00000 0.00043 0.00009 0.00052 2.46061 D96 0.42204 -0.00000 0.00042 0.00008 0.00049 0.42253 D97 -1.64788 -0.00000 0.00050 0.00013 0.00063 -1.64726 D98 -1.70852 0.00000 0.00052 0.00009 0.00062 -1.70791 D99 2.53661 0.00000 0.00051 0.00009 0.00059 2.53721 D100 0.46669 0.00000 0.00059 0.00013 0.00073 0.46742 D101 3.14080 0.00000 -0.00014 0.00003 -0.00011 3.14069 D102 -0.00953 0.00000 -0.00010 0.00002 -0.00008 -0.00960 D103 -0.00305 -0.00000 -0.00012 -0.00001 -0.00013 -0.00317 D104 3.12981 -0.00000 -0.00008 -0.00002 -0.00010 3.12971 D105 -0.01906 0.00000 0.00004 0.00000 0.00005 -0.01901 D106 3.13155 0.00000 0.00000 0.00001 0.00002 3.13156 D107 3.13015 0.00000 0.00003 0.00001 0.00005 3.13020 D108 -0.00243 0.00000 -0.00001 0.00003 0.00002 -0.00241 Item Value Threshold Converged? Maximum Force 0.000046 0.002500 YES RMS Force 0.000006 0.001667 YES Maximum Displacement 0.013182 0.010000 NO RMS Displacement 0.003762 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.881247 0.000000 3 P 2.762232 5.226196 0.000000 4 O 1.585072 1.697135 4.089257 0.000000 5 O 1.634066 3.746681 1.653938 2.564929 0.000000 6 O 4.014604 1.584924 6.535775 2.532367 4.974992 7 O 1.585241 4.049137 3.251279 2.483120 2.553579 8 O 3.160175 1.589655 5.591343 2.563728 4.403535 9 O 3.274980 5.314837 1.586432 4.604890 2.553140 10 O 4.068349 6.158179 1.590346 5.110599 2.557919 11 O 7.240012 6.371180 8.783812 5.971626 7.308828 12 O 6.532049 5.051360 7.985353 5.175396 6.424926 13 O 5.682100 4.237177 8.006999 4.201645 6.420525 14 O 1.498114 3.151807 3.135116 2.589091 2.557031 15 O 3.526492 1.472924 5.221660 2.614162 3.796029 16 O 3.093427 5.916848 1.487699 4.533676 2.553801 17 O 8.322407 6.161130 10.647283 6.750225 9.004017 18 O 11.327588 9.608014 13.885249 9.937357 12.357747 19 N 7.969683 6.496448 10.282661 6.530531 8.723784 20 N 9.643539 7.724011 12.128421 8.153929 10.537404 21 C 5.054492 2.643504 7.336174 3.488012 5.699940 22 C 6.863043 5.592279 9.013169 5.439897 7.455020 23 C 5.226887 3.521127 7.355840 3.681279 5.713768 24 C 7.305160 5.926901 9.173698 5.864976 7.596795 25 C 6.560312 4.819192 8.427647 5.057620 6.801023 26 C 8.547059 6.648488 10.939947 7.025844 9.329946 27 C 10.266159 8.608645 12.773701 8.861910 11.238455 28 C 8.588224 7.415079 10.913208 7.268157 9.433202 29 C 9.682901 8.394056 12.101193 8.368280 10.627141 30 H 2.125562 4.877535 2.769249 3.323635 2.596225 31 H 2.691279 2.146493 4.916841 2.635443 3.943896 32 H 4.552413 6.776962 2.142283 5.570344 3.085147 33 H 2.817625 4.699089 2.133293 4.133068 2.599115 34 H 7.033765 6.162840 8.382072 5.801595 6.918650 35 H 7.379412 5.743957 8.747530 6.027041 7.210131 36 H 10.186678 8.058508 12.693806 8.670560 11.083999 37 H 5.198991 2.695527 7.211334 3.724426 5.596115 38 H 5.967565 3.428436 8.351949 4.415791 6.730135 39 H 6.867465 6.048708 8.895235 5.589898 7.424169 40 H 4.474634 3.294395 6.411023 3.033716 4.788967 41 H 8.373648 6.842872 10.246437 6.907281 8.663322 42 H 7.233981 5.138852 9.192412 5.685638 7.549103 43 H 8.292214 7.481822 10.495497 7.086776 9.089560 44 H 10.278602 9.193714 12.671942 9.052448 11.260068 6 7 8 9 10 6 O 0.000000 7 O 4.774284 0.000000 8 O 2.450463 4.226448 0.000000 9 O 6.806286 4.160295 5.388747 0.000000 10 O 7.444210 4.579733 6.779717 2.463991 0.000000 11 O 5.508796 7.228279 7.723262 9.834638 8.981307 12 O 4.463370 7.095826 6.571473 8.720365 8.072386 13 O 2.921987 5.772547 5.206731 8.752032 8.722282 14 O 4.487932 2.649593 2.766267 2.899693 4.561309 15 O 2.624686 4.926618 2.659405 5.156693 5.839567 16 O 7.055879 2.827126 6.121096 2.658401 2.625295 17 O 4.675134 8.656080 7.027196 11.203667 11.251286 18 O 8.033655 11.177909 9.967488 14.528135 14.747453 19 N 5.037985 7.874722 7.315124 11.086881 10.961743 20 N 6.146570 9.695612 8.301762 12.744142 12.884458 21 C 1.451779 5.794192 3.797345 7.709387 8.008087 22 C 4.310072 6.803110 6.618222 9.888847 9.599746 23 C 2.452817 5.649524 4.801624 8.024480 7.915144 24 C 4.811662 7.437748 7.193415 10.057057 9.521887 25 C 3.821649 7.008310 6.179764 9.133450 8.760880 26 C 5.107816 8.663782 7.409383 11.591271 11.621422 27 C 7.042398 10.117164 9.077032 13.462951 13.595718 28 C 5.984952 8.257499 8.082916 11.790474 11.666661 29 C 6.900537 9.343443 8.910817 12.919579 12.918944 30 H 5.716343 0.989738 5.022510 3.813762 4.098220 31 H 3.298586 3.824743 0.986943 4.582045 6.193255 32 H 7.954635 4.767352 7.452020 3.284539 0.972415 33 H 6.202229 3.844008 4.562384 0.985397 3.303727 34 H 5.481413 7.175860 7.617671 9.402883 8.446765 35 H 5.152157 8.019752 7.251576 9.416196 8.742550 36 H 6.486699 10.358309 8.588643 13.215987 13.444399 37 H 2.089799 6.160312 4.000792 7.482578 7.727961 38 H 2.036952 6.652690 4.280764 8.661101 9.073558 39 H 4.904852 6.571623 7.046083 9.906665 9.474434 40 H 2.677554 4.861598 4.693099 7.196117 6.909677 41 H 5.648346 8.523669 8.078085 11.105723 10.556961 42 H 4.030165 7.795787 6.400536 9.765118 9.552185 43 H 6.177506 7.792042 8.174338 11.479611 11.233698 44 H 7.740856 9.796209 9.632109 13.536711 13.526698 11 12 13 14 15 11 O 0.000000 12 O 2.631175 0.000000 13 O 3.198488 3.547348 0.000000 14 O 8.534935 7.597935 6.668845 0.000000 15 O 6.636227 4.808314 5.042773 3.719040 0.000000 16 O 9.075633 8.683960 8.245299 3.560630 6.225281 17 O 4.353164 4.283982 3.007847 9.089444 6.620617 18 O 7.489449 8.539992 6.084180 12.025160 10.501108 19 N 3.587964 4.786681 2.354641 8.942932 7.269193 20 N 5.644477 6.337530 4.184767 10.387053 8.463318 21 C 4.576976 3.266781 2.406397 5.701157 3.061008 22 C 2.386000 3.619118 1.414698 7.958398 6.273931 23 C 3.109317 2.414908 1.429025 6.205320 3.974415 24 C 1.414679 2.465852 2.395020 8.449443 6.256083 25 C 2.426845 1.427624 2.378374 7.573058 4.930245 26 C 4.398524 4.978418 2.970134 9.371597 7.310511 27 C 6.302093 7.405856 4.917719 11.036793 9.488893 28 C 4.408906 6.016857 3.327630 9.576201 8.335603 29 C 5.672013 7.183533 4.475163 10.572549 9.357715 30 H 7.893985 7.791794 6.680371 2.985602 5.604910 31 H 8.297542 7.176247 5.935632 1.919840 3.001517 32 H 8.971783 8.302412 8.949064 5.218080 6.546331 33 H 9.717967 8.584160 8.331538 2.073370 4.683667 34 H 0.977128 1.969704 3.616910 8.321331 6.222867 35 H 3.181315 0.969266 4.299770 8.380961 5.345113 36 H 6.343861 6.728882 4.857327 10.838270 8.713475 37 H 4.924564 3.031929 3.350081 5.774046 2.542098 38 H 4.983315 3.838633 2.588827 6.497549 3.896324 39 H 2.337345 4.179293 2.065512 8.068920 6.804257 40 H 3.086720 2.441725 2.076933 5.608218 3.690085 41 H 2.078766 3.066319 3.238782 9.481631 7.114433 42 H 3.316145 2.090269 2.896071 8.102811 5.176297 43 H 4.217802 6.131982 3.457543 9.372765 8.442041 44 H 6.422479 8.123136 5.334578 11.175033 10.228539 16 17 18 19 20 16 O 0.000000 17 O 11.071849 0.000000 18 O 13.918980 4.569824 0.000000 19 N 10.413629 2.306897 4.061111 0.000000 20 N 12.330902 2.284357 2.286942 2.334275 0.000000 21 C 7.954037 3.594571 7.529332 4.337375 5.426352 22 C 9.192792 2.796346 5.528237 1.470002 3.693668 23 C 7.831204 3.348025 7.199372 3.468961 5.102519 24 C 9.532826 2.942028 6.419265 2.563729 4.406364 25 C 8.990098 2.941031 7.159778 3.459444 4.952390 26 C 11.205647 1.223717 3.591180 1.399229 1.378788 27 C 12.822764 3.619722 1.218526 2.845720 1.414552 28 C 10.866015 3.548897 3.576491 1.383167 2.675476 29 C 12.024290 4.070391 2.395997 2.408432 2.385999 30 H 1.982633 9.588487 12.098753 8.758687 10.636367 31 H 5.424488 7.940494 10.834483 8.105496 9.203307 32 H 2.670243 11.560697 14.949722 11.110141 13.131681 33 H 2.998123 10.733298 13.951753 10.663407 12.211482 34 H 8.803741 4.757673 8.285130 4.367681 6.323682 35 H 9.522966 4.429890 8.780703 5.248995 6.554320 36 H 12.975614 2.471709 2.482128 3.240767 1.014252 37 H 8.014658 4.196925 8.407753 5.211800 6.231456 38 H 8.933106 2.887900 6.752080 4.011152 4.658547 39 H 8.923362 3.842615 5.920421 2.052999 4.386255 40 H 6.878317 4.410987 8.105825 4.232857 6.082002 41 H 10.626686 2.726907 6.022373 2.635424 4.050505 42 H 9.823103 2.331852 6.832676 3.585134 4.555991 43 H 10.337799 4.384716 4.508694 2.081746 3.757213 44 H 12.480633 5.151942 2.704604 3.389387 3.376905 21 22 23 24 25 21 C 0.000000 22 C 3.572176 0.000000 23 C 1.516584 2.347111 0.000000 24 C 3.724187 1.546108 2.414361 0.000000 25 C 2.536220 2.435853 1.538389 1.549073 0.000000 26 C 4.252673 2.474462 3.781088 3.099702 3.584412 27 C 6.498142 4.312612 6.053930 5.245284 6.027768 28 C 5.508378 2.468364 4.621502 3.686793 4.753853 29 C 6.464262 3.732298 5.765500 4.860463 5.864378 30 H 6.704768 7.648162 6.518819 8.223025 7.817548 31 H 4.633068 7.331219 5.513520 7.896628 6.905859 32 H 8.470181 9.722997 8.213861 9.639571 9.013145 33 H 7.220132 9.544513 7.662918 9.813731 8.861496 34 H 4.494770 3.100385 3.122614 1.920879 2.309516 35 H 3.849338 4.247861 3.205672 2.927497 1.963905 36 H 5.717023 4.492920 5.605185 5.030023 5.375017 37 H 1.093919 4.371098 2.152083 4.177166 2.735953 38 H 1.091478 3.615874 2.148332 3.880780 2.839253 39 H 4.370619 1.094232 3.034550 2.144953 3.238011 40 H 2.158320 2.911006 1.099042 2.894108 2.156182 41 H 4.457874 2.203878 3.335615 1.097026 2.215371 42 H 2.607463 2.967549 2.183105 2.181556 1.090728 43 H 5.817899 2.580740 4.764607 3.832344 5.004693 44 H 7.412875 4.593239 6.678769 5.759108 6.839472 26 27 28 29 30 26 C 0.000000 27 C 2.518484 0.000000 28 C 2.418470 2.429772 0.000000 29 C 2.846743 1.454966 1.349395 0.000000 30 H 9.592542 11.031943 9.105709 10.207058 0.000000 31 H 8.292321 9.931004 8.819771 9.682687 4.492897 32 H 11.864269 13.781240 11.745480 13.019503 4.183147 33 H 11.110827 12.923460 11.358735 12.432620 3.666829 34 H 5.019019 7.102968 5.303444 6.562375 7.798939 35 H 5.251138 7.698904 6.523167 7.610110 8.706721 36 H 2.028986 2.072262 3.689637 3.306283 11.316909 37 H 5.036496 7.392990 6.453616 7.423408 7.002363 38 H 3.618440 5.804019 5.199994 5.980487 7.596577 39 H 3.338239 4.712610 2.462154 3.811384 7.348526 40 H 4.759909 6.932562 5.242025 6.475594 5.662687 41 H 2.886426 4.921856 3.724265 4.710095 9.316265 42 H 3.274929 5.789520 4.960792 5.893703 8.643725 43 H 3.359326 3.432165 1.084504 2.131377 8.577475 44 H 3.928291 2.187197 2.125609 1.081611 10.620711 31 32 33 34 35 31 H 0.000000 32 H 6.892598 0.000000 33 H 3.700579 4.107656 0.000000 34 H 8.153729 8.459367 9.344400 0.000000 35 H 7.885345 8.992186 9.295468 2.503808 0.000000 36 H 9.528030 13.745339 12.654125 6.938215 6.835999 37 H 4.767048 8.249752 7.051166 4.629995 3.464587 38 H 5.208928 9.547224 8.111125 5.028273 4.262540 39 H 7.661301 9.495675 9.616447 3.182927 4.881980 40 H 5.243496 7.161654 6.922377 2.937295 3.375936 41 H 8.831453 10.674166 10.855770 2.570047 3.211114 42 H 7.212001 9.873965 9.433408 3.238133 2.184753 43 H 8.822163 11.234833 11.100925 5.150534 6.733667 44 H 10.358000 13.579422 13.052150 7.352063 8.582181 36 37 38 39 40 36 H 0.000000 37 H 6.428118 0.000000 38 H 4.824508 1.794285 0.000000 39 H 5.284351 5.170039 4.556091 0.000000 40 H 6.647402 2.538062 3.057610 3.262812 0.000000 41 H 4.590477 4.855131 4.403589 2.817204 3.938182 42 H 4.789114 2.710459 2.535667 3.941719 3.031231 43 H 4.770873 6.763793 5.698174 2.100062 5.172542 44 H 4.219724 8.400277 6.968529 4.472374 7.307634 41 42 43 44 41 H 0.000000 42 H 2.394735 0.000000 43 H 4.047815 5.423893 0.000000 44 H 5.629978 6.933990 2.488134 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.406283 -0.766988 0.600386 2 15 0 -1.412418 -1.221398 -1.429293 3 15 0 -5.787890 0.623882 0.753208 4 8 0 -1.938092 -0.556840 0.041182 5 8 0 -4.210237 0.613512 0.256805 6 8 0 0.151243 -1.298754 -1.182387 7 8 0 -3.199941 -0.740162 2.171912 8 8 0 -1.820408 -2.750568 -1.280337 9 8 0 -6.524457 -0.314361 -0.292706 10 8 0 -6.317702 2.061489 0.326844 11 8 0 2.571066 3.318239 0.599375 12 8 0 1.435179 2.938975 -1.743488 13 8 0 2.193553 0.154479 0.319309 14 8 0 -4.133211 -1.928982 -0.004337 15 8 0 -1.898905 -0.425790 -2.569399 16 8 0 -5.832765 0.289384 2.202119 17 8 0 4.610385 0.076194 -1.469527 18 8 0 7.848593 -1.979602 1.014624 19 7 0 4.489248 0.294387 0.823831 20 7 0 6.204272 -0.930668 -0.179550 21 6 0 1.046739 -0.304628 -1.745826 22 6 0 3.216267 1.026777 0.760356 23 6 0 1.417417 0.750886 -0.721856 24 6 0 3.190138 2.283285 -0.140175 25 6 0 2.283671 1.869380 -1.326187 26 6 0 5.065766 -0.174578 -0.361725 27 6 0 6.836985 -1.300480 1.030356 28 6 0 5.027158 -0.042351 2.052819 29 6 0 6.143343 -0.785962 2.201278 30 1 0 -4.051156 -0.481311 2.605516 31 1 0 -2.762801 -2.833496 -0.999132 32 1 0 -6.362913 2.659500 1.092304 33 1 0 -6.002895 -1.139362 -0.428182 34 1 0 1.951784 3.747024 -0.023049 35 1 0 1.849388 3.384130 -2.498302 36 1 0 6.636137 -1.270725 -1.031935 37 1 0 0.573160 0.165202 -2.612799 38 1 0 1.939022 -0.853970 -2.051402 39 1 0 3.017040 1.354094 1.785302 40 1 0 0.509928 1.202714 -0.297345 41 1 0 4.197155 2.576224 -0.462000 42 1 0 2.889840 1.494531 -2.151860 43 1 0 4.480957 0.347250 2.904889 44 1 0 6.540251 -1.021978 3.179359 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2890421 0.0528043 0.0516660 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3708.0932503099 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) SCF Done: E(RB+HF-LYP) = -2614.17440939 A.U. after 8 cycles Convg = 0.4557D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000030587 RMS 0.000004362 Step number 71 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.30D+00 RLast= 6.95D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00064 0.00079 0.00149 0.00226 0.00346 Eigenvalues --- 0.00369 0.00475 0.00489 0.00852 0.00881 Eigenvalues --- 0.01206 0.01299 0.01695 0.01916 0.02294 Eigenvalues --- 0.02603 0.02621 0.02659 0.02715 0.02828 Eigenvalues --- 0.03361 0.03501 0.03833 0.04251 0.04377 Eigenvalues --- 0.04654 0.04950 0.05295 0.05378 0.05401 Eigenvalues --- 0.05695 0.05848 0.06000 0.06324 0.06605 Eigenvalues --- 0.06973 0.07740 0.08317 0.08901 0.11202 Eigenvalues --- 0.12129 0.13462 0.13621 0.14248 0.14762 Eigenvalues --- 0.14974 0.15359 0.15719 0.15813 0.15919 Eigenvalues --- 0.15941 0.16009 0.16076 0.16212 0.16310 Eigenvalues --- 0.16491 0.16961 0.17321 0.17486 0.17695 Eigenvalues --- 0.18252 0.18478 0.19165 0.20907 0.20993 Eigenvalues --- 0.21379 0.21689 0.22103 0.22361 0.22552 Eigenvalues --- 0.23177 0.23499 0.23711 0.24686 0.24859 Eigenvalues --- 0.25003 0.25241 0.25551 0.28029 0.28422 Eigenvalues --- 0.30412 0.31942 0.33692 0.33778 0.34135 Eigenvalues --- 0.34320 0.34393 0.34801 0.35301 0.37166 Eigenvalues --- 0.38694 0.40157 0.41938 0.42371 0.43991 Eigenvalues --- 0.47493 0.48492 0.48780 0.50042 0.51133 Eigenvalues --- 0.51453 0.51551 0.52192 0.53590 0.55350 Eigenvalues --- 0.58930 0.60975 0.61660 0.61935 0.65614 Eigenvalues --- 0.70538 0.76190 0.77479 0.78560 0.81246 Eigenvalues --- 0.89542 0.93677 0.94291 0.95363 0.97295 Eigenvalues --- 0.98486 0.99728 1.00189 1.01248 1.02363 Eigenvalues --- 1.033101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 2.28879 -2.25801 1.20730 -0.05108 0.17395 DIIS coeff's: -0.46452 0.27274 -0.18325 0.08420 -0.05763 DIIS coeff's: 0.10005 -0.08982 -0.06866 0.12817 -0.10443 DIIS coeff's: 0.01831 0.00919 -0.00506 -0.00025 Cosine: 0.903 > 0.500 Length: 0.925 GDIIS step was calculated using 19 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00481938 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99535 -0.00003 0.00004 -0.00003 0.00001 2.99537 R2 3.08794 0.00002 0.00002 0.00002 0.00004 3.08798 R3 2.99567 -0.00001 0.00000 -0.00001 -0.00001 2.99567 R4 2.83103 -0.00001 -0.00002 -0.00001 -0.00003 2.83100 R5 3.20712 0.00001 -0.00011 0.00002 -0.00010 3.20702 R6 2.99507 0.00001 0.00002 -0.00000 0.00002 2.99509 R7 3.00401 0.00002 0.00005 0.00000 0.00006 3.00407 R8 2.78342 -0.00001 0.00000 -0.00000 0.00000 2.78342 R9 3.12549 -0.00003 -0.00006 -0.00004 -0.00010 3.12539 R10 2.99792 0.00000 0.00002 0.00000 0.00003 2.99795 R11 3.00532 -0.00001 0.00002 -0.00000 0.00002 3.00534 R12 2.81134 0.00000 -0.00000 -0.00000 -0.00000 2.81134 R13 2.74346 0.00001 -0.00002 0.00001 -0.00001 2.74345 R14 1.87033 0.00001 0.00001 0.00000 0.00002 1.87035 R15 1.86505 -0.00001 -0.00003 -0.00001 -0.00004 1.86502 R16 1.86213 -0.00000 -0.00002 -0.00001 -0.00003 1.86210 R17 1.83760 -0.00000 -0.00000 0.00000 -0.00000 1.83760 R18 2.67336 0.00000 0.00003 -0.00001 0.00002 2.67337 R19 1.84650 -0.00000 -0.00000 0.00000 -0.00000 1.84650 R20 2.69782 -0.00000 -0.00002 -0.00000 -0.00002 2.69780 R21 1.83165 -0.00000 -0.00000 0.00000 -0.00000 1.83164 R22 2.67339 -0.00000 0.00002 0.00000 0.00002 2.67342 R23 2.70047 0.00000 -0.00003 -0.00001 -0.00004 2.70042 R24 2.31249 0.00000 -0.00001 -0.00000 -0.00001 2.31248 R25 2.30268 -0.00000 -0.00000 0.00000 0.00000 2.30268 R26 2.77790 0.00000 -0.00001 -0.00001 -0.00003 2.77787 R27 2.64416 -0.00001 0.00001 -0.00001 0.00000 2.64416 R28 2.61381 -0.00000 0.00000 -0.00000 0.00000 2.61381 R29 2.60553 0.00000 0.00001 0.00000 0.00001 2.60554 R30 2.67312 0.00000 0.00001 -0.00000 0.00001 2.67312 R31 1.91666 -0.00000 -0.00000 -0.00000 -0.00000 1.91666 R32 2.86593 -0.00000 -0.00001 -0.00001 -0.00002 2.86591 R33 2.06721 -0.00000 -0.00001 0.00000 -0.00001 2.06720 R34 2.06259 -0.00000 -0.00000 0.00000 -0.00000 2.06259 R35 2.92172 0.00000 0.00003 0.00001 0.00003 2.92176 R36 2.06780 0.00000 0.00001 0.00000 0.00001 2.06781 R37 2.90713 -0.00000 -0.00000 -0.00000 -0.00001 2.90713 R38 2.07689 -0.00000 0.00002 0.00000 0.00002 2.07691 R39 2.92732 -0.00001 -0.00002 0.00001 -0.00001 2.92731 R40 2.07308 0.00000 -0.00000 -0.00000 -0.00000 2.07308 R41 2.06118 0.00000 0.00001 -0.00000 0.00001 2.06118 R42 2.74949 -0.00000 0.00000 -0.00000 -0.00000 2.74949 R43 2.54999 -0.00000 -0.00000 -0.00000 -0.00000 2.54998 R44 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R45 2.04395 -0.00000 0.00000 -0.00000 -0.00000 2.04395 A1 1.84370 -0.00000 -0.00011 -0.00000 -0.00012 1.84358 A2 1.79972 0.00000 -0.00000 0.00002 0.00002 1.79974 A3 1.99311 0.00000 0.00003 0.00001 0.00004 1.99315 A4 1.83194 -0.00000 -0.00001 -0.00000 -0.00001 1.83193 A5 1.90887 -0.00000 0.00005 -0.00002 0.00003 1.90890 A6 2.06741 0.00000 0.00002 -0.00000 0.00002 2.06743 A7 1.76167 0.00000 -0.00006 -0.00001 -0.00007 1.76160 A8 1.78850 -0.00000 -0.00004 0.00000 -0.00003 1.78847 A9 1.93569 0.00000 0.00015 -0.00000 0.00015 1.93584 A10 1.76365 0.00000 0.00008 -0.00000 0.00007 1.76373 A11 2.06326 -0.00000 -0.00005 0.00001 -0.00004 2.06322 A12 2.10292 -0.00000 -0.00008 0.00000 -0.00008 2.10284 A13 1.81450 -0.00000 0.00001 -0.00001 0.00001 1.81450 A14 1.81623 0.00000 0.00002 0.00001 0.00003 1.81626 A15 1.89618 0.00000 0.00001 0.00001 0.00002 1.89620 A16 1.77541 0.00000 -0.00006 0.00002 -0.00004 1.77537 A17 2.08877 -0.00000 0.00000 -0.00003 -0.00002 2.08874 A18 2.04239 -0.00000 0.00002 -0.00000 0.00001 2.04240 A19 2.14202 -0.00000 -0.00009 -0.00002 -0.00011 2.14191 A20 1.99489 0.00000 0.00003 0.00001 0.00004 1.99493 A21 2.11142 -0.00001 -0.00008 0.00000 -0.00008 2.11134 A22 1.90370 -0.00000 -0.00003 0.00001 -0.00002 1.90368 A23 1.93114 -0.00000 -0.00004 -0.00002 -0.00006 1.93108 A24 1.91776 0.00001 0.00009 0.00002 0.00011 1.91787 A25 1.93945 0.00000 -0.00001 0.00001 0.00000 1.93946 A26 1.83939 0.00000 0.00000 -0.00003 -0.00003 1.83936 A27 1.89414 0.00000 0.00003 -0.00001 0.00002 1.89416 A28 1.94168 -0.00000 -0.00006 -0.00001 -0.00007 1.94161 A29 2.07968 -0.00000 0.00000 -0.00001 -0.00001 2.07967 A30 2.09028 0.00000 -0.00002 0.00001 -0.00001 2.09027 A31 2.10716 0.00000 0.00001 0.00000 0.00001 2.10717 A32 2.24684 -0.00000 -0.00000 0.00000 0.00000 2.24685 A33 2.00911 0.00000 0.00000 -0.00000 0.00000 2.00911 A34 2.02719 0.00000 -0.00000 0.00000 -0.00000 2.02719 A35 1.94476 0.00001 0.00022 0.00001 0.00023 1.94499 A36 1.91203 -0.00000 -0.00005 0.00001 -0.00004 1.91199 A37 1.84239 -0.00000 -0.00011 -0.00004 -0.00014 1.84225 A38 1.91984 -0.00000 -0.00011 -0.00001 -0.00012 1.91972 A39 1.91719 0.00000 0.00000 0.00002 0.00002 1.91720 A40 1.92644 0.00000 0.00006 0.00001 0.00006 1.92650 A41 1.90952 -0.00000 -0.00004 -0.00002 -0.00005 1.90947 A42 1.88315 0.00000 -0.00001 -0.00001 -0.00002 1.88313 A43 1.92286 0.00000 0.00003 0.00001 0.00004 1.92290 A44 2.03162 -0.00000 0.00001 0.00001 0.00002 2.03165 A45 1.84030 0.00000 0.00000 0.00002 0.00002 1.84032 A46 1.87485 0.00000 0.00000 -0.00000 0.00000 1.87486 A47 1.91156 0.00001 0.00006 -0.00000 0.00006 1.91161 A48 1.85858 -0.00000 -0.00007 -0.00001 -0.00008 1.85849 A49 1.91625 -0.00000 0.00005 0.00001 0.00006 1.91631 A50 1.95888 -0.00001 0.00000 -0.00002 -0.00002 1.95886 A51 1.92314 -0.00000 0.00002 0.00001 0.00004 1.92318 A52 1.89419 0.00000 -0.00007 0.00001 -0.00005 1.89413 A53 1.87283 -0.00000 -0.00001 -0.00001 -0.00002 1.87281 A54 1.91734 0.00000 -0.00002 -0.00001 -0.00003 1.91731 A55 1.93875 0.00000 0.00001 0.00000 0.00001 1.93876 A56 1.81180 -0.00000 -0.00002 0.00000 -0.00002 1.81178 A57 1.95236 0.00000 0.00002 0.00001 0.00002 1.95238 A58 1.96481 -0.00000 0.00002 0.00001 0.00003 1.96484 A59 1.90168 -0.00000 0.00003 0.00001 0.00003 1.90171 A60 1.95131 -0.00000 0.00001 -0.00001 -0.00000 1.95131 A61 1.94605 0.00000 0.00002 0.00002 0.00004 1.94609 A62 1.79569 0.00000 -0.00005 -0.00001 -0.00007 1.79562 A63 1.93954 -0.00000 -0.00001 -0.00000 -0.00001 1.93953 A64 1.92431 0.00000 0.00000 -0.00000 0.00000 1.92431 A65 2.14721 -0.00000 0.00001 -0.00001 0.00000 2.14722 A66 2.14036 -0.00000 0.00000 0.00001 0.00001 2.14037 A67 1.99551 0.00000 -0.00001 -0.00000 -0.00001 1.99550 A68 2.10133 0.00000 -0.00000 0.00000 -0.00000 2.10133 A69 2.21838 -0.00000 -0.00000 -0.00000 -0.00000 2.21838 A70 1.96347 -0.00000 0.00000 0.00000 0.00000 1.96347 A71 2.15748 -0.00000 -0.00000 0.00000 0.00000 2.15748 A72 1.99849 -0.00000 -0.00000 0.00000 -0.00000 1.99849 A73 2.12719 0.00000 0.00001 -0.00000 0.00000 2.12720 A74 2.09518 -0.00000 -0.00000 -0.00000 -0.00000 2.09518 A75 2.06648 -0.00000 0.00000 -0.00000 0.00000 2.06648 A76 2.12149 0.00000 0.00000 0.00000 0.00000 2.12149 D1 -1.76369 -0.00000 -0.00075 -0.00001 -0.00076 -1.76445 D2 2.60124 0.00000 -0.00070 -0.00002 -0.00071 2.60053 D3 0.33459 -0.00000 -0.00075 -0.00003 -0.00078 0.33381 D4 3.14050 -0.00000 -0.00001 0.00006 0.00005 3.14054 D5 -1.24751 0.00000 -0.00006 0.00008 0.00002 -1.24749 D6 0.98785 0.00000 -0.00001 0.00006 0.00006 0.98791 D7 2.72669 -0.00000 0.00011 -0.00010 0.00001 2.72670 D8 0.79967 -0.00000 0.00024 -0.00011 0.00014 0.79981 D9 -1.33600 0.00000 0.00017 -0.00008 0.00009 -1.33590 D10 -2.70887 -0.00000 -0.00016 -0.00002 -0.00018 -2.70905 D11 -0.89295 -0.00000 -0.00010 -0.00002 -0.00013 -0.89308 D12 1.37333 -0.00001 -0.00014 -0.00002 -0.00016 1.37317 D13 -1.76390 -0.00001 -0.00217 -0.00010 -0.00227 -1.76617 D14 2.68353 -0.00000 -0.00214 -0.00010 -0.00224 2.68129 D15 0.34924 -0.00000 -0.00206 -0.00010 -0.00216 0.34709 D16 0.87469 0.00000 0.00069 0.00009 0.00079 0.87548 D17 2.68906 0.00000 0.00064 0.00008 0.00072 2.68979 D18 -1.28370 0.00000 0.00057 0.00009 0.00067 -1.28304 D19 -1.30553 -0.00000 -0.00034 0.00003 -0.00030 -1.30583 D20 3.12502 -0.00000 -0.00029 0.00001 -0.00027 3.12475 D21 0.93699 -0.00000 -0.00032 0.00001 -0.00031 0.93667 D22 0.80364 -0.00000 -0.00001 -0.00017 -0.00018 0.80346 D23 2.68680 -0.00000 0.00000 -0.00016 -0.00016 2.68664 D24 -1.31498 -0.00000 -0.00003 -0.00016 -0.00019 -1.31518 D25 -1.79016 -0.00000 0.00063 -0.00015 0.00048 -1.78968 D26 2.61121 -0.00000 0.00062 -0.00015 0.00048 2.61169 D27 0.30155 -0.00000 0.00066 -0.00013 0.00053 0.30208 D28 1.72722 -0.00000 -0.00196 0.00001 -0.00194 1.72528 D29 -0.40127 -0.00000 -0.00192 0.00001 -0.00191 -0.40319 D30 -2.47552 -0.00000 -0.00190 0.00001 -0.00189 -2.47741 D31 -2.36937 0.00000 -0.00030 -0.00001 -0.00031 -2.36969 D32 -0.41061 -0.00000 -0.00035 -0.00001 -0.00036 -0.41097 D33 1.77482 0.00000 -0.00033 -0.00001 -0.00034 1.77448 D34 -2.61941 0.00000 0.00024 -0.00006 0.00018 -2.61924 D35 1.69086 0.00000 0.00028 -0.00004 0.00024 1.69110 D36 -0.47230 0.00000 0.00026 -0.00005 0.00021 -0.47209 D37 -2.30551 0.00000 -0.00049 -0.00013 -0.00062 -2.30613 D38 -0.07963 -0.00000 -0.00051 -0.00014 -0.00065 -0.08028 D39 1.96220 -0.00000 -0.00049 -0.00014 -0.00064 1.96156 D40 2.48393 -0.00000 0.00061 0.00011 0.00071 2.48464 D41 0.36197 0.00000 0.00061 0.00014 0.00076 0.36273 D42 -1.68540 -0.00000 0.00071 0.00013 0.00083 -1.68457 D43 1.15215 -0.00000 0.00010 0.00002 0.00012 1.15227 D44 -0.98750 -0.00000 0.00014 0.00004 0.00018 -0.98732 D45 -3.06343 -0.00000 0.00012 0.00003 0.00015 -3.06328 D46 -1.87223 -0.00000 0.00026 -0.00001 0.00025 -1.87198 D47 2.27130 -0.00000 0.00030 0.00001 0.00031 2.27161 D48 0.19537 -0.00000 0.00028 -0.00000 0.00028 0.19565 D49 0.09361 -0.00000 0.00010 -0.00006 0.00004 0.09365 D50 -3.06257 -0.00000 0.00006 -0.00004 0.00002 -3.06254 D51 3.11683 -0.00000 -0.00006 -0.00003 -0.00009 3.11674 D52 -0.03935 -0.00000 -0.00010 -0.00000 -0.00011 -0.03946 D53 3.06488 0.00000 -0.00009 0.00003 -0.00006 3.06482 D54 -0.08382 0.00000 -0.00011 0.00004 -0.00007 -0.08390 D55 0.04238 -0.00000 0.00008 -0.00001 0.00007 0.04245 D56 -3.10633 -0.00000 0.00005 0.00001 0.00006 -3.10627 D57 -3.13787 0.00000 0.00004 0.00006 0.00009 -3.13778 D58 0.01824 0.00000 0.00007 0.00003 0.00011 0.01835 D59 -0.00656 -0.00000 -0.00000 -0.00000 -0.00000 -0.00656 D60 -3.13363 -0.00000 0.00004 -0.00003 0.00001 -3.13362 D61 -3.14099 -0.00000 -0.00001 -0.00004 -0.00005 -3.14104 D62 0.00271 -0.00000 -0.00001 -0.00005 -0.00006 0.00265 D63 0.01097 0.00000 0.00003 0.00001 0.00004 0.01102 D64 -3.12852 0.00000 0.00003 0.00001 0.00004 -3.12848 D65 1.15345 0.00000 -0.00022 0.00008 -0.00014 1.15331 D66 -3.06932 0.00000 -0.00027 0.00005 -0.00022 -3.06954 D67 -0.95623 -0.00000 -0.00033 0.00006 -0.00027 -0.95650 D68 -3.00577 0.00000 -0.00021 0.00009 -0.00012 -3.00589 D69 -0.94535 0.00000 -0.00026 0.00006 -0.00020 -0.94555 D70 1.16774 -0.00000 -0.00033 0.00007 -0.00026 1.16748 D71 -0.88191 0.00000 -0.00022 0.00010 -0.00011 -0.88202 D72 1.17851 -0.00000 -0.00026 0.00007 -0.00019 1.17832 D73 -2.99158 -0.00000 -0.00033 0.00009 -0.00024 -2.99183 D74 1.79987 0.00000 0.00015 0.00006 0.00021 1.80008 D75 -0.22978 0.00000 0.00019 0.00008 0.00027 -0.22951 D76 -2.35279 0.00000 0.00017 0.00006 0.00023 -2.35255 D77 -2.32994 0.00000 0.00010 0.00004 0.00014 -2.32981 D78 1.92359 -0.00000 0.00014 0.00005 0.00019 1.92379 D79 -0.19941 -0.00000 0.00012 0.00004 0.00016 -0.19926 D80 -0.27286 0.00000 0.00012 0.00006 0.00018 -0.27269 D81 -2.30251 -0.00000 0.00016 0.00008 0.00023 -2.30228 D82 1.85767 -0.00000 0.00014 0.00006 0.00020 1.85786 D83 -2.55696 -0.00000 -0.00045 -0.00007 -0.00052 -2.55748 D84 -0.48388 -0.00000 -0.00046 -0.00008 -0.00055 -0.48442 D85 1.57522 0.00000 -0.00049 -0.00010 -0.00059 1.57464 D86 1.63467 -0.00000 -0.00048 -0.00005 -0.00053 1.63414 D87 -2.57544 -0.00000 -0.00049 -0.00006 -0.00055 -2.57599 D88 -0.51634 -0.00000 -0.00051 -0.00007 -0.00059 -0.51693 D89 -0.49499 -0.00000 -0.00047 -0.00006 -0.00053 -0.49552 D90 1.57809 -0.00000 -0.00047 -0.00007 -0.00055 1.57754 D91 -2.64600 -0.00000 -0.00050 -0.00009 -0.00059 -2.64659 D92 0.46249 0.00000 0.00019 0.00002 0.00021 0.46270 D93 -1.57558 0.00000 0.00019 0.00002 0.00021 -1.57537 D94 2.63782 0.00000 0.00022 0.00003 0.00026 2.63807 D95 2.46061 -0.00000 0.00016 0.00000 0.00016 2.46077 D96 0.42253 0.00000 0.00016 0.00001 0.00016 0.42270 D97 -1.64726 -0.00000 0.00019 0.00002 0.00021 -1.64704 D98 -1.70791 -0.00000 0.00018 0.00002 0.00019 -1.70771 D99 2.53721 0.00000 0.00017 0.00002 0.00019 2.53740 D100 0.46742 0.00000 0.00021 0.00003 0.00024 0.46766 D101 3.14069 0.00000 -0.00003 0.00003 0.00000 3.14069 D102 -0.00960 0.00000 -0.00002 0.00001 -0.00001 -0.00961 D103 -0.00317 0.00000 -0.00003 0.00003 0.00001 -0.00317 D104 3.12971 0.00000 -0.00002 0.00001 -0.00000 3.12971 D105 -0.01901 -0.00000 -0.00001 -0.00001 -0.00002 -0.01903 D106 3.13156 0.00000 -0.00001 0.00001 -0.00001 3.13156 D107 3.13020 -0.00000 0.00002 -0.00002 -0.00000 3.13020 D108 -0.00241 0.00000 0.00001 -0.00000 0.00001 -0.00240 Item Value Threshold Converged? Maximum Force 0.000031 0.002500 YES RMS Force 0.000004 0.001667 YES Maximum Displacement 0.023473 0.010000 NO RMS Displacement 0.004819 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.881120 0.000000 3 P 2.762241 5.226341 0.000000 4 O 1.585079 1.697084 4.089164 0.000000 5 O 1.634088 3.746909 1.653885 2.564837 0.000000 6 O 4.014519 1.584934 6.535699 2.532263 4.974914 7 O 1.585238 4.048865 3.251273 2.483143 2.553580 8 O 3.160037 1.589685 5.591759 2.563675 4.403958 9 O 3.275212 5.315105 1.586446 4.604992 2.553116 10 O 4.068382 6.158602 1.590356 5.110482 2.557912 11 O 7.240395 6.369307 8.780785 5.971712 7.305620 12 O 6.535667 5.050485 7.988019 5.178761 6.427622 13 O 5.680943 4.236184 8.003811 4.200168 6.417055 14 O 1.498098 3.151519 3.135211 2.589116 2.557064 15 O 3.526425 1.472925 5.221997 2.614252 3.796584 16 O 3.093287 5.916709 1.487698 4.533542 2.553772 17 O 8.323021 6.162490 10.647312 6.750850 9.004086 18 O 11.324434 9.608699 13.880299 9.934615 12.353131 19 N 7.967651 6.496019 10.278240 6.528502 8.719365 20 N 9.641958 7.724981 12.125567 8.152522 10.534693 21 C 5.055514 2.643452 7.337089 3.489184 5.700968 22 C 6.861615 5.591126 9.009015 5.438292 7.450698 23 C 5.227735 3.520226 7.355169 3.682029 5.712963 24 C 7.305552 5.925809 9.171737 5.865171 7.594722 25 C 6.562192 4.818548 8.428355 5.059374 6.801708 26 C 8.546142 6.649184 10.937690 7.024978 9.327742 27 C 10.263173 8.609039 12.768746 8.859237 11.233755 28 C 8.584556 7.414098 10.906416 7.264659 9.426542 29 C 9.678897 8.393512 12.094289 8.364612 10.620515 30 H 2.125550 4.877327 2.769253 3.323655 2.596255 31 H 2.691446 2.146467 4.917493 2.635692 3.944560 32 H 4.552189 6.777059 2.142293 5.569898 3.084923 33 H 2.818003 4.699211 2.133368 4.133277 2.599120 34 H 7.035624 6.161178 8.380960 5.803074 6.917358 35 H 7.383454 5.743320 8.751401 6.030747 7.214025 36 H 10.185779 8.060118 12.692260 8.669839 11.082594 37 H 5.201516 2.695783 7.214378 3.727289 5.599517 38 H 5.967893 3.428803 8.352628 4.416204 6.730912 39 H 6.864934 6.046786 8.888912 5.587196 7.417649 40 H 4.476225 3.293082 6.410165 3.035220 4.787841 41 H 8.374148 6.842145 10.244895 6.907626 8.661745 42 H 7.236016 5.138865 9.194219 5.687590 7.550957 43 H 8.287716 7.480054 10.487043 7.082476 9.081249 44 H 10.273670 9.192820 12.663568 9.048007 11.252117 6 7 8 9 10 6 O 0.000000 7 O 4.774046 0.000000 8 O 2.450567 4.225701 0.000000 9 O 6.806501 4.160569 5.389709 0.000000 10 O 7.444170 4.579615 6.780513 2.463970 0.000000 11 O 5.508731 7.232536 7.723346 9.830627 8.975259 12 O 4.463370 7.103052 6.570742 8.720324 8.074123 13 O 2.922177 5.772394 5.207797 8.749559 8.717466 14 O 4.487978 2.649593 2.766314 2.900115 4.561517 15 O 2.624661 4.926658 2.659372 5.156627 5.840457 16 O 7.055638 2.827021 6.120833 2.658396 2.625314 17 O 4.676487 8.656417 7.028870 11.204274 11.250852 18 O 8.034570 11.172407 9.969884 14.525892 14.741299 19 N 5.038579 7.872715 7.316714 11.083845 10.955466 20 N 6.147708 9.692623 8.303949 12.743100 12.880679 21 C 1.451773 5.795812 3.796903 7.709824 8.009025 22 C 4.310317 6.803045 6.619242 9.885391 9.593399 23 C 2.452997 5.652289 4.801848 8.023259 7.913310 24 C 4.811830 7.440630 7.193757 10.054535 9.517918 25 C 3.821758 7.012563 6.179572 9.132849 8.760595 26 C 5.108887 8.662300 7.411227 11.590240 11.618133 27 C 7.043236 10.112363 9.079252 13.460408 13.589373 28 C 5.985235 8.253291 8.084557 11.785805 11.657531 29 C 6.900976 9.338027 8.912763 12.915229 12.909950 30 H 5.716135 0.989747 5.021871 3.813998 4.098105 31 H 3.298775 3.824389 0.986924 4.583183 6.194256 32 H 7.954182 4.766952 7.452384 3.284628 0.972414 33 H 6.202497 3.844565 4.563290 0.985382 3.303710 34 H 5.481462 7.182242 7.617556 9.399862 8.442874 35 H 5.152038 8.027215 7.250487 9.417015 8.746115 36 H 6.488070 10.355716 8.590947 13.216176 13.442418 37 H 2.089760 6.163761 3.999497 7.484189 7.731605 38 H 2.036839 6.652810 4.280397 8.661809 9.074571 39 H 4.904811 6.570898 7.047036 9.901390 9.465090 40 H 2.677944 4.866387 4.693544 7.194281 6.906963 41 H 5.648627 8.526288 8.078479 11.103638 10.553653 42 H 4.030255 7.799325 6.400174 9.765749 9.553789 43 H 6.177424 7.787436 8.175686 11.473414 11.222287 44 H 7.741111 9.789563 9.634035 13.531299 13.515904 11 12 13 14 15 11 O 0.000000 12 O 2.631189 0.000000 13 O 3.198602 3.547434 0.000000 14 O 8.534877 7.599197 6.668746 0.000000 15 O 6.630777 4.804217 5.040092 3.718277 0.000000 16 O 9.075970 8.689357 8.243177 3.560433 6.225431 17 O 4.353005 4.284074 3.007922 9.090580 6.622057 18 O 7.489421 8.540122 6.084045 12.024639 10.502306 19 N 3.587922 4.786758 2.354594 8.942565 7.267628 20 N 5.644384 6.337642 4.184719 10.387269 8.464586 21 C 4.576761 3.266474 2.406418 5.701469 3.060479 22 C 2.386006 3.619160 1.414711 7.958048 6.270748 23 C 3.109091 2.414926 1.429002 6.205739 3.971344 24 C 1.414688 2.465837 2.395024 8.449629 6.252503 25 C 2.426818 1.427615 2.378279 7.573795 4.927439 26 C 4.398418 4.978511 2.970127 9.371977 7.310981 27 C 6.302066 7.405974 4.917588 11.036259 9.489393 28 C 4.408957 6.016940 3.327461 9.574992 8.333431 29 C 5.672053 7.183638 4.474984 10.571314 9.356549 30 H 7.897823 7.799172 6.679808 2.985555 5.605024 31 H 8.297794 7.176002 5.936676 1.920087 3.001171 32 H 8.966020 8.305395 8.943630 5.218108 6.547070 33 H 9.715040 8.583862 8.330041 2.073938 4.683104 34 H 0.977127 1.969758 3.617183 8.321887 6.217233 35 H 3.181562 0.969264 4.299756 8.382330 5.341819 36 H 6.343745 6.729007 4.857307 10.838944 8.715951 37 H 4.924082 3.031362 3.350035 5.774713 2.541974 38 H 4.983360 3.838176 2.588928 6.497619 3.897315 39 H 2.337317 4.179263 2.065553 8.067944 6.799720 40 H 3.086027 2.441850 2.076963 5.608993 3.685267 41 H 2.078783 3.066240 3.238728 9.481915 7.111661 42 H 3.316182 2.090289 2.895688 8.103663 5.175366 43 H 4.217916 6.132039 3.457338 9.370966 8.438510 44 H 6.422562 8.123242 5.334365 11.173279 10.226921 16 17 18 19 20 16 O 0.000000 17 O 11.071849 0.000000 18 O 13.912767 4.569831 0.000000 19 N 10.409736 2.306894 4.061106 0.000000 20 N 12.327387 2.284362 2.286945 2.334270 0.000000 21 C 7.955286 3.596078 7.530431 4.338056 5.427627 22 C 9.190090 2.796332 5.528213 1.469987 3.693649 23 C 7.832036 3.348690 7.199652 3.469108 5.102944 24 C 9.533044 2.941870 6.419317 2.563753 4.406338 25 C 8.992645 2.941232 7.159958 3.459542 4.952576 26 C 11.203325 1.223711 3.591187 1.399231 1.378792 27 C 12.816981 3.619728 1.218526 2.845715 1.414555 28 C 10.859493 3.548897 3.576486 1.383168 2.675476 29 C 12.017003 4.070395 2.395994 2.408432 2.386003 30 H 1.982535 9.588723 12.092595 8.756142 10.632995 31 H 5.424484 7.942154 10.836480 8.106890 9.205236 32 H 2.670341 11.559574 14.941622 11.102737 13.126508 33 H 2.998264 10.734254 13.950868 10.661642 12.211383 34 H 8.806435 4.757563 8.285121 4.367695 6.323623 35 H 9.529346 4.429814 8.780839 5.249095 6.554376 36 H 12.973079 2.471721 2.482126 3.240764 1.014250 37 H 8.018087 4.198641 8.409102 5.212478 6.232948 38 H 8.933522 2.889732 6.753687 4.012284 4.660300 39 H 8.918956 3.842599 5.920427 2.053003 4.386255 40 H 6.879914 4.411495 8.105806 4.232654 6.082180 41 H 10.627054 2.726501 6.022473 2.635470 4.050419 42 H 9.825983 2.331950 6.832831 3.585155 4.556127 43 H 10.330029 4.384708 4.508690 2.081743 3.757211 44 H 12.471722 5.151946 2.704600 3.389387 3.376908 21 22 23 24 25 21 C 0.000000 22 C 3.572392 0.000000 23 C 1.516576 2.347048 0.000000 24 C 3.724280 1.546126 2.414288 0.000000 25 C 2.536195 2.435842 1.538386 1.549065 0.000000 26 C 4.253870 2.474446 3.781528 3.099639 3.584579 27 C 6.499154 4.312588 6.054176 5.245335 6.027931 28 C 5.508813 2.468342 4.621448 3.686914 4.753928 29 C 6.464895 3.732276 5.765534 4.860578 5.864492 30 H 6.706405 7.647557 6.521313 8.225586 7.821735 31 H 4.632870 7.332180 5.513940 7.897109 6.905975 32 H 8.471026 9.715961 8.212063 9.635613 9.013277 33 H 7.220395 9.542274 7.662085 9.811975 8.860998 34 H 4.494566 3.100477 3.122559 1.920865 2.309538 35 H 3.848973 4.247943 3.205655 2.927601 1.963909 36 H 5.718521 4.492905 5.605731 5.029968 5.375233 37 H 1.093915 4.371207 2.151984 4.177146 2.735900 38 H 1.091477 3.616416 2.148336 3.881068 2.839148 39 H 4.370538 1.094235 3.034253 2.144973 3.237922 40 H 2.158346 2.910602 1.099052 2.893707 2.156147 41 H 4.458147 2.203908 3.335614 1.097024 2.215385 42 H 2.607581 2.967430 2.183096 2.181553 1.090731 43 H 5.817980 2.580714 4.764343 3.832504 5.004706 44 H 7.413362 4.593216 6.678707 5.759258 6.839572 26 27 28 29 30 26 C 0.000000 27 C 2.518491 0.000000 28 C 2.418476 2.429768 0.000000 29 C 2.846754 1.454965 1.349394 0.000000 30 H 9.590746 11.026521 9.100710 10.200811 0.000000 31 H 8.294006 9.932858 8.821086 9.684234 4.492608 32 H 11.859934 13.773132 11.734761 13.008644 4.182820 33 H 11.110619 12.922278 11.355800 12.430025 3.667351 34 H 5.018960 7.102967 5.303529 6.562440 7.805116 35 H 5.251162 7.699036 6.523343 7.610296 8.714559 36 H 2.028990 2.072260 3.689635 3.306282 11.314060 37 H 5.037822 7.394188 6.454053 7.424122 7.005992 38 H 3.620075 5.805553 5.200967 5.981682 7.596806 39 H 3.338236 4.712616 2.462172 3.811400 7.347012 40 H 4.760100 6.932492 5.241549 6.475228 5.666969 41 H 2.886256 4.921959 3.724530 4.710349 9.318645 42 H 3.275015 5.789649 4.960821 5.893785 8.647380 43 H 3.359327 3.432161 1.084502 2.131377 8.571881 44 H 3.928301 2.187196 2.125609 1.081611 10.613028 31 32 33 34 35 31 H 0.000000 32 H 6.893244 0.000000 33 H 3.701676 4.107731 0.000000 34 H 8.153912 8.456354 9.342118 0.000000 35 H 7.884792 8.997188 9.295676 2.504041 0.000000 36 H 9.530114 13.742010 12.654983 6.938128 6.836019 37 H 4.766192 8.253692 7.052042 4.629454 3.464046 38 H 5.208704 9.547875 8.111646 5.028201 4.261927 39 H 7.662140 9.485427 9.612863 3.182979 4.882063 40 H 5.244203 7.159281 6.921123 2.936929 3.376060 41 H 8.831974 10.670821 10.854348 2.569920 3.211164 42 H 7.211969 9.875861 9.433801 3.238191 2.184758 43 H 8.823175 11.221731 11.096793 5.150675 6.733869 44 H 10.359462 13.566481 13.048788 7.352164 8.582403 36 37 38 39 40 36 H 0.000000 37 H 6.429935 0.000000 38 H 4.826427 1.794321 0.000000 39 H 5.284350 5.169767 4.556446 0.000000 40 H 6.647767 2.537888 3.057651 3.262023 0.000000 41 H 4.590308 4.855373 4.404073 2.817307 3.937855 42 H 4.789286 2.710864 2.535519 3.941585 3.031301 43 H 4.770868 6.763804 5.698814 2.100084 5.171784 44 H 4.219722 8.400833 6.969607 4.472395 7.307133 41 42 43 44 41 H 0.000000 42 H 2.394807 0.000000 43 H 4.048173 5.423871 0.000000 44 H 5.630312 6.934067 2.488138 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.405848 -0.771032 0.596571 2 15 0 -1.412922 -1.214520 -1.436264 3 15 0 -5.785451 0.622109 0.759739 4 8 0 -1.937523 -0.558789 0.038492 5 8 0 -4.207978 0.612985 0.262916 6 8 0 0.150742 -1.294804 -1.190242 7 8 0 -3.199127 -0.755554 2.168196 8 8 0 -1.822349 -2.744231 -1.296801 9 8 0 -6.523692 -0.307344 -0.292843 10 8 0 -6.313237 2.063580 0.344004 11 8 0 2.570253 3.316688 0.605929 12 8 0 1.437634 2.943577 -1.739517 13 8 0 2.192382 0.153619 0.317369 14 8 0 -4.134456 -1.927738 -0.016178 15 8 0 -1.898919 -0.411422 -2.571318 16 8 0 -5.830532 0.277071 2.206169 17 8 0 4.612073 0.079586 -1.467906 18 8 0 7.845658 -1.983619 1.016137 19 7 0 4.487268 0.291809 0.825812 20 7 0 6.203618 -0.931044 -0.177976 21 6 0 1.047172 -0.299458 -1.750012 22 6 0 3.214567 1.024643 0.762187 23 6 0 1.417535 0.753136 -0.722939 24 6 0 3.190063 2.283373 -0.135312 25 6 0 2.285068 1.872642 -1.323540 26 6 0 5.065589 -0.174200 -0.360032 27 6 0 6.834210 -1.304262 1.031994 28 6 0 5.023028 -0.048367 2.054793 29 6 0 6.138761 -0.792678 2.203128 30 1 0 -4.049938 -0.498703 2.603794 31 1 0 -2.764931 -2.827970 -1.016537 32 1 0 -6.356974 2.656185 1.113742 33 1 0 -6.003412 -1.132070 -0.434669 34 1 0 1.952182 3.747352 -0.016399 35 1 0 1.852967 3.390186 -2.492850 36 1 0 6.636794 -1.268977 -1.030539 37 1 0 0.574549 0.173032 -2.616055 38 1 0 1.939421 -0.848445 -2.056326 39 1 0 3.013818 1.349484 1.787628 40 1 0 0.509942 1.204494 -0.298127 41 1 0 4.197602 2.576808 -0.455038 42 1 0 2.892217 1.499406 -2.149228 43 1 0 4.475510 0.339112 2.906984 44 1 0 6.533971 -1.031419 3.181236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2886510 0.0528196 0.0516949 477 basis functions, 944 primitive gaussians, 477 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3708.1638884851 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) 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) = -2614.17440741 A.U. after 9 cycles Convg = 0.6927D-08 -V/T = 2.0069 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000023216 RMS 0.000004119 Step number 72 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.65D+01 RLast= 6.19D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00017 0.00075 0.00255 0.00322 0.00360 Eigenvalues --- 0.00387 0.00475 0.00490 0.00759 0.00889 Eigenvalues --- 0.01198 0.01264 0.01707 0.01873 0.02298 Eigenvalues --- 0.02571 0.02616 0.02637 0.02674 0.02808 Eigenvalues --- 0.03357 0.03499 0.03845 0.04193 0.04350 Eigenvalues --- 0.04605 0.04836 0.05283 0.05364 0.05392 Eigenvalues --- 0.05712 0.05852 0.05994 0.06345 0.06600 Eigenvalues --- 0.06980 0.07737 0.08321 0.08894 0.11219 Eigenvalues --- 0.12140 0.13152 0.13675 0.14188 0.14759 Eigenvalues --- 0.14859 0.15421 0.15708 0.15821 0.15887 Eigenvalues --- 0.15939 0.16018 0.16126 0.16199 0.16297 Eigenvalues --- 0.16556 0.17061 0.17333 0.17445 0.17695 Eigenvalues --- 0.18257 0.18576 0.19162 0.20832 0.20922 Eigenvalues --- 0.21269 0.21688 0.22192 0.22504 0.22588 Eigenvalues --- 0.23073 0.23502 0.23705 0.24527 0.24722 Eigenvalues --- 0.25014 0.25200 0.25297 0.27961 0.28419 Eigenvalues --- 0.30121 0.31938 0.33695 0.33778 0.34131 Eigenvalues --- 0.34334 0.34408 0.34822 0.35329 0.37169 Eigenvalues --- 0.38736 0.39197 0.40578 0.42016 0.45073 Eigenvalues --- 0.47470 0.48492 0.48795 0.49829 0.51131 Eigenvalues --- 0.51360 0.51561 0.52236 0.53527 0.55372 Eigenvalues --- 0.58777 0.60984 0.61798 0.62248 0.65753 Eigenvalues --- 0.70096 0.75531 0.77509 0.78703 0.81361 Eigenvalues --- 0.89499 0.93428 0.94298 0.95366 0.97253 Eigenvalues --- 0.98456 0.99883 1.00208 1.01228 1.02609 Eigenvalues --- 1.039351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.12772 0.09667 1.05435 -1.64946 0.37074 Cosine: 0.800 > 0.500 Length: 1.032 GDIIS step was calculated using 5 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00780732 RMS(Int)= 0.00000704 Iteration 2 RMS(Cart)= 0.00002020 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.99537 -0.00002 0.00004 -0.00003 0.00001 2.99538 R2 3.08798 0.00001 0.00003 -0.00002 0.00001 3.08799 R3 2.99567 -0.00001 0.00004 -0.00002 0.00002 2.99569 R4 2.83100 -0.00000 -0.00003 0.00000 -0.00003 2.83097 R5 3.20702 0.00000 -0.00003 -0.00002 -0.00005 3.20697 R6 2.99509 0.00001 -0.00005 0.00007 0.00001 2.99511 R7 3.00407 0.00002 -0.00009 0.00008 -0.00001 3.00405 R8 2.78342 -0.00000 0.00000 -0.00000 0.00000 2.78343 R9 3.12539 -0.00002 -0.00007 0.00002 -0.00005 3.12534 R10 2.99795 -0.00000 0.00007 -0.00003 0.00004 2.99798 R11 3.00534 -0.00001 0.00011 -0.00007 0.00004 3.00538 R12 2.81134 0.00001 0.00001 0.00000 0.00001 2.81135 R13 2.74345 0.00001 -0.00006 0.00003 -0.00003 2.74342 R14 1.87035 0.00000 0.00001 0.00001 0.00001 1.87036 R15 1.86502 -0.00001 -0.00004 0.00001 -0.00003 1.86499 R16 1.86210 -0.00000 -0.00001 -0.00001 -0.00002 1.86208 R17 1.83760 -0.00000 -0.00000 0.00000 -0.00000 1.83760 R18 2.67337 -0.00000 0.00010 -0.00002 0.00008 2.67345 R19 1.84650 -0.00000 -0.00001 0.00000 -0.00001 1.84649 R20 2.69780 -0.00000 -0.00006 -0.00001 -0.00007 2.69773 R21 1.83164 -0.00000 -0.00000 -0.00000 -0.00001 1.83164 R22 2.67342 -0.00000 0.00016 -0.00001 0.00015 2.67356 R23 2.70042 0.00000 -0.00007 -0.00000 -0.00008 2.70035 R24 2.31248 -0.00000 -0.00004 0.00000 -0.00004 2.31244 R25 2.30268 -0.00000 0.00000 -0.00000 0.00000 2.30268 R26 2.77787 -0.00000 -0.00016 0.00001 -0.00015 2.77773 R27 2.64416 -0.00000 0.00006 -0.00000 0.00006 2.64422 R28 2.61381 -0.00000 0.00001 -0.00000 0.00000 2.61381 R29 2.60554 0.00000 0.00000 0.00001 0.00002 2.60556 R30 2.67312 -0.00000 0.00001 -0.00001 0.00000 2.67313 R31 1.91666 -0.00000 -0.00000 -0.00000 -0.00000 1.91665 R32 2.86591 -0.00000 -0.00002 -0.00001 -0.00003 2.86589 R33 2.06720 -0.00000 0.00000 -0.00001 -0.00001 2.06719 R34 2.06259 -0.00000 0.00000 -0.00000 0.00000 2.06260 R35 2.92176 -0.00000 0.00000 0.00002 0.00002 2.92178 R36 2.06781 0.00000 0.00001 0.00001 0.00001 2.06782 R37 2.90713 0.00000 -0.00005 0.00001 -0.00004 2.90709 R38 2.07691 -0.00000 0.00002 0.00000 0.00003 2.07693 R39 2.92731 0.00000 -0.00009 0.00001 -0.00008 2.92723 R40 2.07308 0.00000 -0.00002 0.00000 -0.00001 2.07306 R41 2.06118 0.00000 0.00002 -0.00000 0.00002 2.06120 R42 2.74949 0.00000 -0.00001 0.00001 -0.00000 2.74948 R43 2.54998 -0.00000 -0.00000 -0.00000 -0.00000 2.54998 R44 2.04941 -0.00000 -0.00000 0.00000 -0.00000 2.04941 R45 2.04395 -0.00000 -0.00000 -0.00000 -0.00000 2.04395 A1 1.84358 0.00000 -0.00005 -0.00004 -0.00009 1.84350 A2 1.79974 -0.00000 -0.00006 0.00001 -0.00005 1.79969 A3 1.99315 0.00001 0.00007 0.00000 0.00008 1.99323 A4 1.83193 -0.00000 -0.00001 -0.00000 -0.00001 1.83191 A5 1.90890 0.00000 0.00003 0.00003 0.00006 1.90897 A6 2.06743 -0.00000 0.00001 -0.00001 -0.00001 2.06742 A7 1.76160 -0.00002 -0.00003 -0.00003 -0.00006 1.76155 A8 1.78847 0.00001 0.00001 -0.00001 -0.00001 1.78846 A9 1.93584 0.00000 0.00003 0.00006 0.00009 1.93593 A10 1.76373 0.00001 0.00000 0.00002 0.00002 1.76375 A11 2.06322 0.00000 -0.00001 -0.00002 -0.00003 2.06319 A12 2.10284 -0.00000 -0.00000 -0.00002 -0.00002 2.10282 A13 1.81450 0.00000 0.00002 -0.00001 0.00001 1.81451 A14 1.81626 0.00000 -0.00000 -0.00000 -0.00000 1.81626 A15 1.89620 -0.00000 0.00001 0.00001 0.00002 1.89622 A16 1.77537 0.00000 0.00002 -0.00000 0.00002 1.77539 A17 2.08874 -0.00000 0.00001 -0.00001 0.00001 2.08875 A18 2.04240 -0.00000 -0.00006 0.00001 -0.00005 2.04235 A19 2.14191 0.00002 0.00006 0.00001 0.00006 2.14197 A20 1.99493 -0.00000 -0.00003 0.00001 -0.00002 1.99491 A21 2.11134 -0.00000 -0.00004 -0.00009 -0.00013 2.11121 A22 1.90368 -0.00000 0.00002 -0.00004 -0.00002 1.90365 A23 1.93108 -0.00000 0.00002 -0.00005 -0.00002 1.93106 A24 1.91787 -0.00000 -0.00001 0.00002 0.00000 1.91787 A25 1.93946 -0.00000 -0.00013 0.00003 -0.00010 1.93936 A26 1.83936 -0.00000 0.00004 0.00003 0.00007 1.83944 A27 1.89416 -0.00000 0.00001 0.00002 0.00003 1.89419 A28 1.94161 0.00000 -0.00025 -0.00002 -0.00027 1.94135 A29 2.07967 0.00000 0.00002 -0.00001 0.00002 2.07969 A30 2.09027 -0.00000 -0.00004 -0.00000 -0.00004 2.09023 A31 2.10717 0.00000 0.00001 0.00001 0.00002 2.10719 A32 2.24685 -0.00000 0.00002 -0.00000 0.00002 2.24686 A33 2.00911 -0.00000 0.00000 -0.00000 -0.00000 2.00910 A34 2.02719 0.00000 -0.00002 0.00001 -0.00001 2.02718 A35 1.94499 -0.00001 0.00019 0.00008 0.00028 1.94526 A36 1.91199 0.00000 -0.00001 -0.00004 -0.00005 1.91194 A37 1.84225 0.00000 -0.00018 -0.00004 -0.00022 1.84203 A38 1.91972 -0.00000 -0.00006 -0.00004 -0.00010 1.91962 A39 1.91720 0.00001 0.00004 0.00000 0.00004 1.91724 A40 1.92650 -0.00000 0.00001 0.00004 0.00005 1.92655 A41 1.90947 0.00000 -0.00010 -0.00000 -0.00011 1.90937 A42 1.88313 -0.00000 -0.00008 0.00002 -0.00006 1.88307 A43 1.92290 -0.00000 0.00005 0.00003 0.00008 1.92298 A44 2.03165 0.00000 0.00008 -0.00001 0.00008 2.03172 A45 1.84032 -0.00000 0.00008 -0.00002 0.00006 1.84038 A46 1.87486 -0.00000 -0.00003 -0.00001 -0.00004 1.87482 A47 1.91161 0.00000 -0.00002 0.00002 -0.00000 1.91161 A48 1.85849 -0.00000 -0.00023 -0.00004 -0.00027 1.85822 A49 1.91631 -0.00000 0.00015 0.00002 0.00017 1.91648 A50 1.95886 0.00000 0.00020 -0.00001 0.00019 1.95905 A51 1.92318 -0.00000 0.00002 0.00001 0.00003 1.92321 A52 1.89413 0.00000 -0.00012 -0.00001 -0.00013 1.89400 A53 1.87281 0.00000 -0.00011 0.00003 -0.00008 1.87273 A54 1.91731 -0.00000 -0.00004 -0.00001 -0.00004 1.91726 A55 1.93876 0.00000 0.00001 0.00003 0.00004 1.93880 A56 1.81178 0.00000 -0.00004 -0.00003 -0.00007 1.81171 A57 1.95238 -0.00000 0.00010 -0.00001 0.00009 1.95246 A58 1.96484 0.00000 0.00006 -0.00001 0.00006 1.96490 A59 1.90171 0.00000 0.00006 0.00002 0.00008 1.90180 A60 1.95131 -0.00000 0.00005 -0.00001 0.00004 1.95135 A61 1.94609 -0.00000 0.00011 0.00000 0.00011 1.94620 A62 1.79562 -0.00000 -0.00022 0.00000 -0.00022 1.79541 A63 1.93953 0.00000 -0.00002 0.00000 -0.00002 1.93950 A64 1.92431 0.00000 -0.00001 -0.00002 -0.00002 1.92429 A65 2.14722 0.00000 0.00000 0.00001 0.00002 2.14723 A66 2.14037 -0.00000 0.00004 -0.00001 0.00003 2.14040 A67 1.99550 0.00000 -0.00004 -0.00000 -0.00005 1.99546 A68 2.10133 0.00000 -0.00002 0.00001 -0.00001 2.10133 A69 2.21838 -0.00000 0.00001 -0.00001 -0.00000 2.21838 A70 1.96347 -0.00000 0.00001 0.00000 0.00001 1.96348 A71 2.15748 0.00000 -0.00000 -0.00000 -0.00001 2.15747 A72 1.99849 -0.00000 -0.00000 -0.00000 -0.00001 1.99848 A73 2.12720 -0.00000 0.00001 0.00000 0.00001 2.12721 A74 2.09518 -0.00000 -0.00000 -0.00000 -0.00000 2.09517 A75 2.06648 -0.00000 0.00002 -0.00001 0.00001 2.06649 A76 2.12149 0.00000 -0.00002 0.00001 -0.00001 2.12148 D1 -1.76445 -0.00000 -0.00046 -0.00030 -0.00076 -1.76521 D2 2.60053 0.00000 -0.00040 -0.00029 -0.00069 2.59983 D3 0.33381 0.00000 -0.00041 -0.00028 -0.00069 0.33311 D4 3.14054 0.00001 0.00020 0.00003 0.00023 3.14077 D5 -1.24749 0.00001 0.00010 0.00003 0.00013 -1.24736 D6 0.98791 0.00000 0.00012 0.00003 0.00015 0.98806 D7 2.72670 -0.00000 -0.00000 0.00003 0.00003 2.72673 D8 0.79981 -0.00000 0.00009 0.00006 0.00015 0.79996 D9 -1.33590 0.00000 0.00005 0.00003 0.00008 -1.33582 D10 -2.70905 -0.00000 -0.00006 0.00005 -0.00001 -2.70905 D11 -0.89308 -0.00000 -0.00006 0.00006 0.00000 -0.89308 D12 1.37317 0.00000 -0.00004 0.00006 0.00002 1.37319 D13 -1.76617 0.00000 0.00125 -0.00065 0.00060 -1.76556 D14 2.68129 0.00000 0.00125 -0.00063 0.00062 2.68191 D15 0.34709 -0.00000 0.00127 -0.00061 0.00066 0.34774 D16 0.87548 0.00001 0.00047 0.00011 0.00058 0.87606 D17 2.68979 -0.00001 0.00045 0.00008 0.00053 2.69031 D18 -1.28304 0.00000 0.00043 0.00006 0.00049 -1.28255 D19 -1.30583 -0.00000 -0.00021 -0.00015 -0.00037 -1.30620 D20 3.12475 -0.00001 -0.00024 -0.00015 -0.00039 3.12436 D21 0.93667 0.00000 -0.00018 -0.00016 -0.00034 0.93633 D22 0.80346 -0.00000 0.00037 0.00004 0.00041 0.80387 D23 2.68664 0.00000 0.00038 0.00003 0.00042 2.68706 D24 -1.31518 -0.00000 0.00033 0.00004 0.00037 -1.31480 D25 -1.78968 0.00000 -0.00032 -0.00014 -0.00046 -1.79014 D26 2.61169 -0.00000 -0.00034 -0.00014 -0.00048 2.61121 D27 0.30208 -0.00000 -0.00033 -0.00013 -0.00047 0.30161 D28 1.72528 -0.00001 -0.00388 -0.00081 -0.00469 1.72058 D29 -0.40319 -0.00000 -0.00393 -0.00078 -0.00471 -0.40790 D30 -2.47741 -0.00001 -0.00384 -0.00079 -0.00463 -2.48204 D31 -2.36969 -0.00000 -0.00087 -0.00011 -0.00098 -2.37067 D32 -0.41097 -0.00000 -0.00099 -0.00014 -0.00113 -0.41210 D33 1.77448 -0.00000 -0.00093 -0.00013 -0.00106 1.77343 D34 -2.61924 -0.00000 -0.00019 0.00024 0.00005 -2.61919 D35 1.69110 0.00000 0.00000 0.00023 0.00024 1.69133 D36 -0.47209 0.00000 -0.00010 0.00025 0.00015 -0.47194 D37 -2.30613 -0.00000 -0.00166 -0.00017 -0.00183 -2.30796 D38 -0.08028 -0.00000 -0.00168 -0.00017 -0.00185 -0.08213 D39 1.96156 -0.00000 -0.00173 -0.00015 -0.00188 1.95968 D40 2.48464 0.00000 0.00220 0.00017 0.00237 2.48701 D41 0.36273 0.00000 0.00211 0.00019 0.00230 0.36503 D42 -1.68457 0.00000 0.00230 0.00022 0.00252 -1.68205 D43 1.15227 0.00000 0.00046 -0.00006 0.00040 1.15268 D44 -0.98732 -0.00000 0.00059 -0.00007 0.00051 -0.98681 D45 -3.06328 0.00000 0.00051 -0.00004 0.00047 -3.06281 D46 -1.87198 -0.00000 0.00046 -0.00006 0.00040 -1.87158 D47 2.27161 -0.00000 0.00059 -0.00007 0.00051 2.27212 D48 0.19565 -0.00000 0.00051 -0.00004 0.00047 0.19612 D49 0.09365 -0.00000 -0.00017 0.00012 -0.00006 0.09359 D50 -3.06254 -0.00000 -0.00020 0.00010 -0.00010 -3.06265 D51 3.11674 0.00000 -0.00017 0.00012 -0.00006 3.11668 D52 -0.03946 -0.00000 -0.00020 0.00010 -0.00011 -0.03956 D53 3.06482 0.00000 0.00016 -0.00007 0.00009 3.06491 D54 -0.08390 0.00000 0.00015 -0.00008 0.00007 -0.08382 D55 0.04245 -0.00000 0.00016 -0.00007 0.00009 0.04254 D56 -3.10627 -0.00000 0.00015 -0.00008 0.00007 -3.10619 D57 -3.13778 0.00000 0.00005 -0.00006 -0.00002 -3.13779 D58 0.01835 0.00000 0.00008 -0.00005 0.00003 0.01838 D59 -0.00656 -0.00000 0.00005 -0.00003 0.00001 -0.00655 D60 -3.13362 -0.00000 0.00008 -0.00002 0.00006 -3.13356 D61 -3.14104 -0.00000 0.00012 -0.00006 0.00006 -3.14098 D62 0.00265 -0.00000 0.00010 -0.00003 0.00006 0.00271 D63 0.01102 0.00000 0.00012 -0.00009 0.00003 0.01105 D64 -3.12848 -0.00000 0.00010 -0.00006 0.00003 -3.12845 D65 1.15331 -0.00000 0.00013 -0.00009 0.00004 1.15335 D66 -3.06954 0.00000 -0.00006 -0.00012 -0.00018 -3.06972 D67 -0.95650 0.00000 -0.00006 -0.00013 -0.00020 -0.95670 D68 -3.00589 -0.00000 0.00020 -0.00011 0.00009 -3.00580 D69 -0.94555 -0.00000 0.00002 -0.00015 -0.00013 -0.94568 D70 1.16748 -0.00000 0.00002 -0.00016 -0.00014 1.16734 D71 -0.88202 -0.00000 0.00021 -0.00009 0.00011 -0.88190 D72 1.17832 -0.00000 0.00002 -0.00013 -0.00011 1.17822 D73 -2.99183 0.00000 0.00002 -0.00014 -0.00012 -2.99195 D74 1.80008 -0.00000 0.00044 0.00006 0.00051 1.80059 D75 -0.22951 0.00000 0.00055 0.00007 0.00062 -0.22889 D76 -2.35255 -0.00000 0.00045 0.00011 0.00055 -2.35200 D77 -2.32981 0.00000 0.00031 0.00007 0.00037 -2.32943 D78 1.92379 0.00000 0.00041 0.00008 0.00049 1.92428 D79 -0.19926 0.00000 0.00031 0.00011 0.00042 -0.19883 D80 -0.27269 -0.00000 0.00044 0.00003 0.00047 -0.27222 D81 -2.30228 0.00000 0.00055 0.00004 0.00059 -2.30169 D82 1.85786 0.00000 0.00044 0.00007 0.00052 1.85838 D83 -2.55748 0.00000 -0.00162 -0.00014 -0.00177 -2.55925 D84 -0.48442 -0.00000 -0.00165 -0.00014 -0.00179 -0.48621 D85 1.57464 0.00000 -0.00179 -0.00016 -0.00195 1.57269 D86 1.63414 -0.00000 -0.00156 -0.00014 -0.00170 1.63244 D87 -2.57599 -0.00000 -0.00159 -0.00014 -0.00173 -2.57771 D88 -0.51693 -0.00000 -0.00173 -0.00016 -0.00189 -0.51881 D89 -0.49552 0.00000 -0.00163 -0.00015 -0.00178 -0.49730 D90 1.57754 -0.00000 -0.00166 -0.00014 -0.00180 1.57574 D91 -2.64659 0.00000 -0.00180 -0.00016 -0.00196 -2.64855 D92 0.46270 0.00000 0.00079 0.00005 0.00084 0.46354 D93 -1.57537 0.00000 0.00081 0.00003 0.00084 -1.57453 D94 2.63807 -0.00000 0.00096 0.00004 0.00100 2.63907 D95 2.46077 0.00000 0.00063 0.00006 0.00068 2.46145 D96 0.42270 0.00000 0.00065 0.00004 0.00069 0.42339 D97 -1.64704 -0.00000 0.00080 0.00005 0.00084 -1.64620 D98 -1.70771 0.00000 0.00076 0.00002 0.00077 -1.70694 D99 2.53740 0.00000 0.00078 -0.00000 0.00078 2.53818 D100 0.46766 -0.00000 0.00093 0.00001 0.00093 0.46859 D101 3.14069 0.00000 -0.00018 0.00009 -0.00009 3.14061 D102 -0.00961 0.00000 -0.00014 0.00008 -0.00006 -0.00968 D103 -0.00317 0.00000 -0.00015 0.00006 -0.00009 -0.00325 D104 3.12971 0.00000 -0.00012 0.00005 -0.00006 3.12965 D105 -0.01903 -0.00000 0.00003 -0.00002 0.00002 -0.01901 D106 3.13156 0.00000 -0.00000 -0.00000 -0.00001 3.13155 D107 3.13020 -0.00000 0.00004 -0.00001 0.00003 3.13023 D108 -0.00240 0.00000 0.00000 0.00000 0.00001 -0.00239 Item Value Threshold Converged? Maximum Force 0.000023 0.002500 YES RMS Force 0.000004 0.001667 YES Maximum Displacement 0.029326 0.010000 NO RMS Displacement 0.007812 0.006667 NO Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5851 -DE/DX = 0.0 ! ! R2 R(1,5) 1.6341 -DE/DX = 0.0 ! ! R3 R(1,7) 1.5852 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4981 -DE/DX = 0.0 ! ! R5 R(2,4) 1.6971 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5849 -DE/DX = 0.0 ! ! R7 R(2,8) 1.5897 -DE/DX = 0.0 ! ! R8 R(2,15) 1.4729 -DE/DX = 0.0 ! ! R9 R(3,5) 1.6539 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5864 -DE/DX = 0.0 ! ! R11 R(3,10) 1.5904 -DE/DX = 0.0 ! ! R12 R(3,16) 1.4877 -DE/DX = 0.0 ! ! R13 R(6,21) 1.4518 -DE/DX = 0.0 ! ! R14 R(7,30) 0.9897 -DE/DX = 0.0 ! ! R15 R(8,31) 0.9869 -DE/DX = 0.0 ! ! R16 R(9,33) 0.9854 -DE/DX = 0.0 ! ! R17 R(10,32) 0.9724 -DE/DX = 0.0 ! ! R18 R(11,24) 1.4147 -DE/DX = 0.0 ! ! R19 R(11,34) 0.9771 -DE/DX = 0.0 ! ! R20 R(12,25) 1.4276 -DE/DX = 0.0 ! ! R21 R(12,35) 0.9693 -DE/DX = 0.0 ! ! R22 R(13,22) 1.4147 -DE/DX = 0.0 ! ! R23 R(13,23) 1.429 -DE/DX = 0.0 ! ! R24 R(17,26) 1.2237 -DE/DX = 0.0 ! ! R25 R(18,27) 1.2185 -DE/DX = 0.0 ! ! R26 R(19,22) 1.47 -DE/DX = 0.0 ! ! R27 R(19,26) 1.3992 -DE/DX = 0.0 ! ! R28 R(19,28) 1.3832 -DE/DX = 0.0 ! ! R29 R(20,26) 1.3788 -DE/DX = 0.0 ! ! R30 R(20,27) 1.4146 -DE/DX = 0.0 ! ! R31 R(20,36) 1.0143 -DE/DX = 0.0 ! ! R32 R(21,23) 1.5166 -DE/DX = 0.0 ! ! R33 R(21,37) 1.0939 -DE/DX = 0.0 ! ! R34 R(21,38) 1.0915 -DE/DX = 0.0 ! ! R35 R(22,24) 1.5461 -DE/DX = 0.0 ! ! R36 R(22,39) 1.0942 -DE/DX = 0.0 ! ! R37 R(23,25) 1.5384 -DE/DX = 0.0 ! ! R38 R(23,40) 1.0991 -DE/DX = 0.0 ! ! R39 R(24,25) 1.5491 -DE/DX = 0.0 ! ! R40 R(24,41) 1.097 -DE/DX = 0.0 ! ! R41 R(25,42) 1.0907 -DE/DX = 0.0 ! ! R42 R(27,29) 1.455 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3494 -DE/DX = 0.0 ! ! R44 R(28,43) 1.0845 -DE/DX = 0.0 ! ! R45 R(29,44) 1.0816 -DE/DX = 0.0 ! ! A1 A(4,1,5) 105.6296 -DE/DX = 0.0 ! ! A2 A(4,1,7) 103.1178 -DE/DX = 0.0 ! ! A3 A(4,1,14) 114.1992 -DE/DX = 0.0 ! ! A4 A(5,1,7) 104.9617 -DE/DX = 0.0 ! ! A5 A(5,1,14) 109.3721 -DE/DX = 0.0 ! ! A6 A(7,1,14) 118.4549 -DE/DX = 0.0 ! ! A7 A(4,2,6) 100.9325 -DE/DX = 0.0 ! ! A8 A(4,2,8) 102.4717 -DE/DX = 0.0 ! ! A9 A(4,2,15) 110.9154 -DE/DX = 0.0 ! ! A10 A(6,2,8) 101.054 -DE/DX = 0.0 ! ! A11 A(6,2,15) 118.2138 -DE/DX = 0.0 ! ! A12 A(8,2,15) 120.4839 -DE/DX = 0.0 ! ! A13 A(5,3,9) 103.9634 -DE/DX = 0.0 ! ! A14 A(5,3,10) 104.0641 -DE/DX = 0.0 ! ! A15 A(5,3,16) 108.6441 -DE/DX = 0.0 ! ! A16 A(9,3,10) 101.7213 -DE/DX = 0.0 ! ! A17 A(9,3,16) 119.6763 -DE/DX = 0.0 ! ! A18 A(10,3,16) 117.021 -DE/DX = 0.0 ! ! A19 A(1,4,2) 122.7224 -DE/DX = 0.0 ! ! A20 A(1,5,3) 114.301 -DE/DX = 0.0 ! ! A21 A(2,6,21) 120.9711 -DE/DX = 0.0 ! ! A22 A(1,7,30) 109.0727 -DE/DX = 0.0 ! ! A23 A(2,8,31) 110.6428 -DE/DX = 0.0 ! ! A24 A(3,9,33) 109.8858 -DE/DX = 0.0 ! ! A25 A(3,10,32) 111.1227 -DE/DX = 0.0 ! ! A26 A(24,11,34) 105.3879 -DE/DX = 0.0 ! ! A27 A(25,12,35) 108.5273 -DE/DX = 0.0 ! ! A28 A(22,13,23) 111.2463 -DE/DX = 0.0 ! ! A29 A(22,19,26) 119.1564 -DE/DX = 0.0 ! ! A30 A(22,19,28) 119.7637 -DE/DX = 0.0 ! ! A31 A(26,19,28) 120.7318 -DE/DX = 0.0 ! ! A32 A(26,20,27) 128.7348 -DE/DX = 0.0 ! ! A33 A(26,20,36) 115.1134 -DE/DX = 0.0 ! ! A34 A(27,20,36) 116.1494 -DE/DX = 0.0 ! ! A35 A(6,21,23) 111.4396 -DE/DX = 0.0 ! ! A36 A(6,21,37) 109.5489 -DE/DX = 0.0 ! ! A37 A(6,21,38) 105.553 -DE/DX = 0.0 ! ! A38 A(23,21,37) 109.9919 -DE/DX = 0.0 ! ! A39 A(23,21,38) 109.8477 -DE/DX = 0.0 ! ! A40 A(37,21,38) 110.3805 -DE/DX = 0.0 ! ! A41 A(13,22,19) 109.4046 -DE/DX = 0.0 ! ! A42 A(13,22,24) 107.8952 -DE/DX = 0.0 ! ! A43 A(13,22,39) 110.1742 -DE/DX = 0.0 ! ! A44 A(19,22,24) 116.4047 -DE/DX = 0.0 ! ! A45 A(19,22,39) 105.4426 -DE/DX = 0.0 ! ! A46 A(24,22,39) 107.4213 -DE/DX = 0.0 ! ! A47 A(13,23,21) 109.5274 -DE/DX = 0.0 ! ! A48 A(13,23,25) 106.4837 -DE/DX = 0.0 ! ! A49 A(13,23,40) 109.7963 -DE/DX = 0.0 ! ! A50 A(21,23,25) 112.2343 -DE/DX = 0.0 ! ! A51 A(21,23,40) 110.1901 -DE/DX = 0.0 ! ! A52 A(25,23,40) 108.5259 -DE/DX = 0.0 ! ! A53 A(11,24,22) 107.304 -DE/DX = 0.0 ! ! A54 A(11,24,25) 109.8536 -DE/DX = 0.0 ! ! A55 A(11,24,41) 111.083 -DE/DX = 0.0 ! ! A56 A(22,24,25) 103.8076 -DE/DX = 0.0 ! ! A57 A(22,24,41) 111.863 -DE/DX = 0.0 ! ! A58 A(25,24,41) 112.5772 -DE/DX = 0.0 ! ! A59 A(12,25,23) 108.9602 -DE/DX = 0.0 ! ! A60 A(12,25,24) 111.8018 -DE/DX = 0.0 ! ! A61 A(12,25,42) 111.5027 -DE/DX = 0.0 ! ! A62 A(23,25,24) 102.8817 -DE/DX = 0.0 ! ! A63 A(23,25,42) 111.1267 -DE/DX = 0.0 ! ! A64 A(24,25,42) 110.2548 -DE/DX = 0.0 ! ! A65 A(17,26,19) 123.0264 -DE/DX = 0.0 ! ! A66 A(17,26,20) 122.6342 -DE/DX = 0.0 ! ! A67 A(19,26,20) 114.3338 -DE/DX = 0.0 ! ! A68 A(18,27,20) 120.3976 -DE/DX = 0.0 ! ! A69 A(18,27,29) 127.1038 -DE/DX = 0.0 ! ! A70 A(20,27,29) 112.4985 -DE/DX = 0.0 ! ! A71 A(19,28,29) 123.6145 -DE/DX = 0.0 ! ! A72 A(19,28,43) 114.5049 -DE/DX = 0.0 ! ! A73 A(29,28,43) 121.8793 -DE/DX = 0.0 ! ! A74 A(27,29,28) 120.0449 -DE/DX = 0.0 ! ! A75 A(27,29,44) 118.4007 -DE/DX = 0.0 ! ! A76 A(28,29,44) 121.5524 -DE/DX = 0.0 ! ! D1 D(5,1,4,2) -101.0958 -DE/DX = 0.0 ! ! D2 D(7,1,4,2) 148.9991 -DE/DX = 0.0 ! ! D3 D(14,1,4,2) 19.1258 -DE/DX = 0.0 ! ! D4 D(4,1,5,3) 179.9399 -DE/DX = 0.0 ! ! D5 D(7,1,5,3) -71.4758 -DE/DX = 0.0 ! ! D6 D(14,1,5,3) 56.6031 -DE/DX = 0.0 ! ! D7 D(4,1,7,30) 156.2284 -DE/DX = 0.0 ! ! D8 D(5,1,7,30) 45.8256 -DE/DX = 0.0 ! ! D9 D(14,1,7,30) -76.5415 -DE/DX = 0.0 ! ! D10 D(6,2,4,1) -155.2169 -DE/DX = 0.0 ! ! D11 D(8,2,4,1) -51.1697 -DE/DX = 0.0 ! ! D12 D(15,2,4,1) 78.6768 -DE/DX = 0.0 ! ! D13 D(4,2,6,21) -101.1939 -DE/DX = 0.0 ! ! D14 D(8,2,6,21) 153.6267 -DE/DX = 0.0 ! ! D15 D(15,2,6,21) 19.8865 -DE/DX = 0.0 ! ! D16 D(4,2,8,31) 50.161 -DE/DX = 0.0 ! ! D17 D(6,2,8,31) 154.1135 -DE/DX = 0.0 ! ! D18 D(15,2,8,31) -73.5126 -DE/DX = 0.0 ! ! D19 D(9,3,5,1) -74.8187 -DE/DX = 0.0 ! ! D20 D(10,3,5,1) 179.0347 -DE/DX = 0.0 ! ! D21 D(16,3,5,1) 53.6673 -DE/DX = 0.0 ! ! D22 D(5,3,9,33) 46.0349 -DE/DX = 0.0 ! ! D23 D(10,3,9,33) 153.9332 -DE/DX = 0.0 ! ! D24 D(16,3,9,33) -75.354 -DE/DX = 0.0 ! ! D25 D(5,3,10,32) -102.5409 -DE/DX = 0.0 ! ! D26 D(9,3,10,32) 149.6388 -DE/DX = 0.0 ! ! D27 D(16,3,10,32) 17.3078 -DE/DX = 0.0 ! ! D28 D(2,6,21,23) 98.8511 -DE/DX = 0.0 ! ! D29 D(2,6,21,37) -23.1009 -DE/DX = 0.0 ! ! D30 D(2,6,21,38) -141.945 -DE/DX = 0.0 ! ! D31 D(34,11,24,22) -135.773 -DE/DX = 0.0 ! ! D32 D(34,11,24,25) -23.5468 -DE/DX = 0.0 ! ! D33 D(34,11,24,41) 101.6704 -DE/DX = 0.0 ! ! D34 D(35,12,25,23) -150.0712 -DE/DX = 0.0 ! ! D35 D(35,12,25,24) 96.8926 -DE/DX = 0.0 ! ! D36 D(35,12,25,42) -27.049 -DE/DX = 0.0 ! ! D37 D(23,13,22,19) -132.1315 -DE/DX = 0.0 ! ! D38 D(23,13,22,24) -4.5997 -DE/DX = 0.0 ! ! D39 D(23,13,22,39) 112.3893 -DE/DX = 0.0 ! ! D40 D(22,13,23,21) 142.3596 -DE/DX = 0.0 ! ! D41 D(22,13,23,25) 20.7828 -DE/DX = 0.0 ! ! D42 D(22,13,23,40) -96.5187 -DE/DX = 0.0 ! ! D43 D(26,19,22,13) 66.0204 -DE/DX = 0.0 ! ! D44 D(26,19,22,24) -56.5695 -DE/DX = 0.0 ! ! D45 D(26,19,22,39) -175.5129 -DE/DX = 0.0 ! ! D46 D(28,19,22,13) -107.2567 -DE/DX = 0.0 ! ! D47 D(28,19,22,24) 130.1535 -DE/DX = 0.0 ! ! D48 D(28,19,22,39) 11.21 -DE/DX = 0.0 ! ! D49 D(22,19,26,17) 5.3657 -DE/DX = 0.0 ! ! D50 D(22,19,26,20) -175.4708 -DE/DX = 0.0 ! ! D51 D(28,19,26,17) 178.5759 -DE/DX = 0.0 ! ! D52 D(28,19,26,20) -2.2607 -DE/DX = 0.0 ! ! D53 D(22,19,28,29) 175.6013 -DE/DX = 0.0 ! ! D54 D(22,19,28,43) -4.8069 -DE/DX = 0.0 ! ! D55 D(26,19,28,29) 2.4321 -DE/DX = 0.0 ! ! D56 D(26,19,28,43) -177.9761 -DE/DX = 0.0 ! ! D57 D(27,20,26,17) -179.7815 -DE/DX = 0.0 ! ! D58 D(27,20,26,19) 1.0514 -DE/DX = 0.0 ! ! D59 D(36,20,26,17) -0.376 -DE/DX = 0.0 ! ! D60 D(36,20,26,19) -179.5431 -DE/DX = 0.0 ! ! D61 D(26,20,27,18) -179.9684 -DE/DX = 0.0 ! ! D62 D(26,20,27,29) 0.1517 -DE/DX = 0.0 ! ! D63 D(36,20,27,18) 0.6313 -DE/DX = 0.0 ! ! D64 D(36,20,27,29) -179.2486 -DE/DX = 0.0 ! ! D65 D(6,21,23,13) 66.0797 -DE/DX = 0.0 ! ! D66 D(6,21,23,25) -175.8715 -DE/DX = 0.0 ! ! D67 D(6,21,23,40) -54.8035 -DE/DX = 0.0 ! ! D68 D(37,21,23,13) -172.2249 -DE/DX = 0.0 ! ! D69 D(37,21,23,25) -54.1761 -DE/DX = 0.0 ! ! D70 D(37,21,23,40) 66.8919 -DE/DX = 0.0 ! ! D71 D(38,21,23,13) -50.5358 -DE/DX = 0.0 ! ! D72 D(38,21,23,25) 67.5129 -DE/DX = 0.0 ! ! D73 D(38,21,23,40) -171.4191 -DE/DX = 0.0 ! ! D74 D(13,22,24,11) 103.1371 -DE/DX = 0.0 ! ! D75 D(13,22,24,25) -13.1499 -DE/DX = 0.0 ! ! D76 D(13,22,24,41) -134.7914 -DE/DX = 0.0 ! ! D77 D(19,22,24,11) -133.488 -DE/DX = 0.0 ! ! D78 D(19,22,24,25) 110.225 -DE/DX = 0.0 ! ! D79 D(19,22,24,41) -11.4165 -DE/DX = 0.0 ! ! D80 D(39,22,24,11) -15.6237 -DE/DX = 0.0 ! ! D81 D(39,22,24,25) -131.9108 -DE/DX = 0.0 ! ! D82 D(39,22,24,41) 106.4477 -DE/DX = 0.0 ! ! D83 D(13,23,25,12) -146.5328 -DE/DX = 0.0 ! ! D84 D(13,23,25,24) -27.7553 -DE/DX = 0.0 ! ! D85 D(13,23,25,42) 90.2201 -DE/DX = 0.0 ! ! D86 D(21,23,25,12) 93.6292 -DE/DX = 0.0 ! ! D87 D(21,23,25,24) -147.5932 -DE/DX = 0.0 ! ! D88 D(21,23,25,42) -29.6178 -DE/DX = 0.0 ! ! D89 D(40,23,25,12) -28.3912 -DE/DX = 0.0 ! ! D90 D(40,23,25,24) 90.3863 -DE/DX = 0.0 ! ! D91 D(40,23,25,42) -151.6383 -DE/DX = 0.0 ! ! D92 D(11,24,25,12) 26.5109 -DE/DX = 0.0 ! ! D93 D(11,24,25,23) -90.262 -DE/DX = 0.0 ! ! D94 D(11,24,25,42) 151.1505 -DE/DX = 0.0 ! ! D95 D(22,24,25,12) 140.9917 -DE/DX = 0.0 ! ! D96 D(22,24,25,23) 24.2187 -DE/DX = 0.0 ! ! D97 D(22,24,25,42) -94.3687 -DE/DX = 0.0 ! ! D98 D(41,24,25,12) -97.8448 -DE/DX = 0.0 ! ! D99 D(41,24,25,23) 145.3823 -DE/DX = 0.0 ! ! D100 D(41,24,25,42) 26.7949 -DE/DX = 0.0 ! ! D101 D(18,27,29,28) 179.9485 -DE/DX = 0.0 ! ! D102 D(18,27,29,44) -0.5508 -DE/DX = 0.0 ! ! D103 D(20,27,29,28) -0.1815 -DE/DX = 0.0 ! ! D104 D(20,27,29,44) 179.3192 -DE/DX = 0.0 ! ! D105 D(19,28,29,27) -1.0904 -DE/DX = 0.0 ! ! D106 D(19,28,29,44) 179.425 -DE/DX = 0.0 ! ! D107 D(43,28,29,27) 179.3471 -DE/DX = 0.0 ! ! D108 D(43,28,29,44) -0.1375 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.881120 0.000000 3 P 2.762241 5.226341 0.000000 4 O 1.585079 1.697084 4.089164 0.000000 5 O 1.634088 3.746909 1.653885 2.564837 0.000000 6 O 4.014519 1.584934 6.535699 2.532263 4.974914 7 O 1.585238 4.048865 3.251273 2.483143 2.553580 8 O 3.160037 1.589685 5.591759 2.563675 4.403958 9 O 3.275212 5.315105 1.586446 4.604992 2.553116 10 O 4.068382 6.158602 1.590356 5.110482 2.557912 11 O 7.240395 6.369307 8.780785 5.971712 7.305620 12 O 6.535667 5.050485 7.988019 5.178761 6.427622 13 O 5.680943 4.236184 8.003811 4.200168 6.417055 14 O 1.498098 3.151519 3.135211 2.589116 2.557064 15 O 3.526425 1.472925 5.221997 2.614252 3.796584 16 O 3.093287 5.916709 1.487698 4.533542 2.553772 17 O 8.323021 6.162490 10.647312 6.750850 9.004086 18 O 11.324434 9.608699 13.880299 9.934615 12.353131 19 N 7.967651 6.496019 10.278240 6.528502 8.719365 20 N 9.641958 7.724981 12.125567 8.152522 10.534693 21 C 5.055514 2.643452 7.337089 3.489184 5.700968 22 C 6.861615 5.591126 9.009015 5.438292 7.450698 23 C 5.227735 3.520226 7.355169 3.682029 5.712963 24 C 7.305552 5.925809 9.171737 5.865171 7.594722 25 C 6.562192 4.818548 8.428355 5.059374 6.801708 26 C 8.546142 6.649184 10.937690 7.024978 9.327742 27 C 10.263173 8.609039 12.768746 8.859237 11.233755 28 C 8.584556 7.414098 10.906416 7.264659 9.426542 29 C 9.678897 8.393512 12.094289 8.364612 10.620515 30 H 2.125550 4.877327 2.769253 3.323655 2.596255 31 H 2.691446 2.146467 4.917493 2.635692 3.944560 32 H 4.552189 6.777059 2.142293 5.569898 3.084923 33 H 2.818003 4.699211 2.133368 4.133277 2.599120 34 H 7.035624 6.161178 8.380960 5.803074 6.917358 35 H 7.383454 5.743320 8.751401 6.030747 7.214025 36 H 10.185779 8.060118 12.692260 8.669839 11.082594 37 H 5.201516 2.695783 7.214378 3.727289 5.599517 38 H 5.967893 3.428803 8.352628 4.416204 6.730912 39 H 6.864934 6.046786 8.888912 5.587196 7.417649 40 H 4.476225 3.293082 6.410165 3.035220 4.787841 41 H 8.374148 6.842145 10.244895 6.907626 8.661745 42 H 7.236016 5.138865 9.194219 5.687590 7.550957 43 H 8.287716 7.480054 10.487043 7.082476 9.081249 44 H 10.273670 9.192820 12.663568 9.048007 11.252117 6 7 8 9 10 6 O 0.000000 7 O 4.774046 0.000000 8 O 2.450567 4.225701 0.000000 9 O 6.806501 4.160569 5.389709 0.000000 10 O 7.444170 4.579615 6.780513 2.463970 0.000000 11 O 5.508731 7.232536 7.723346 9.830627 8.975259 12 O 4.463370 7.103052 6.570742 8.720324 8.074123 13 O 2.922177 5.772394 5.207797 8.749559 8.717466 14 O 4.487978 2.649593 2.766314 2.900115 4.561517 15 O 2.624661 4.926658 2.659372 5.156627 5.840457 16 O 7.055638 2.827021 6.120833 2.658396 2.625314 17 O 4.676487 8.656417 7.028870 11.204274 11.250852 18 O 8.034570 11.172407 9.969884 14.525892 14.741299 19 N 5.038579 7.872715 7.316714 11.083845 10.955466 20 N 6.147708 9.692623 8.303949 12.743100 12.880679 21 C 1.451773 5.795812 3.796903 7.709824 8.009025 22 C 4.310317 6.803045 6.619242 9.885391 9.593399 23 C 2.452997 5.652289 4.801848 8.023259 7.913310 24 C 4.811830 7.440630 7.193757 10.054535 9.517918 25 C 3.821758 7.012563 6.179572 9.132849 8.760595 26 C 5.108887 8.662300 7.411227 11.590240 11.618133 27 C 7.043236 10.112363 9.079252 13.460408 13.589373 28 C 5.985235 8.253291 8.084557 11.785805 11.657531 29 C 6.900976 9.338027 8.912763 12.915229 12.909950 30 H 5.716135 0.989747 5.021871 3.813998 4.098105 31 H 3.298775 3.824389 0.986924 4.583183 6.194256 32 H 7.954182 4.766952 7.452384 3.284628 0.972414 33 H 6.202497 3.844565 4.563290 0.985382 3.303710 34 H 5.481462 7.182242 7.617556 9.399862 8.442874 35 H 5.152038 8.027215 7.250487 9.417015 8.746115 36 H 6.488070 10.355716 8.590947 13.216176 13.442418 37 H 2.089760 6.163761 3.999497 7.484189 7.731605 38 H 2.036839 6.652810 4.280397 8.661809 9.074571 39 H 4.904811 6.570898 7.047036 9.901390 9.465090 40 H 2.677944 4.866387 4.693544 7.194281 6.906963 41 H 5.648627 8.526288 8.078479 11.103638 10.553653 42 H 4.030255 7.799325 6.400174 9.765749 9.553789 43 H 6.177424 7.787436 8.175686 11.473414 11.222287 44 H 7.741111 9.789563 9.634035 13.531299 13.515904 11 12 13 14 15 11 O 0.000000 12 O 2.631189 0.000000 13 O 3.198602 3.547434 0.000000 14 O 8.534877 7.599197 6.668746 0.000000 15 O 6.630777 4.804217 5.040092 3.718277 0.000000 16 O 9.075970 8.689357 8.243177 3.560433 6.225431 17 O 4.353005 4.284074 3.007922 9.090580 6.622057 18 O 7.489421 8.540122 6.084045 12.024639 10.502306 19 N 3.587922 4.786758 2.354594 8.942565 7.267628 20 N 5.644384 6.337642 4.184719 10.387269 8.464586 21 C 4.576761 3.266474 2.406418 5.701469 3.060479 22 C 2.386006 3.619160 1.414711 7.958048 6.270748 23 C 3.109091 2.414926 1.429002 6.205739 3.971344 24 C 1.414688 2.465837 2.395024 8.449629 6.252503 25 C 2.426818 1.427615 2.378279 7.573795 4.927439 26 C 4.398418 4.978511 2.970127 9.371977 7.310981 27 C 6.302066 7.405974 4.917588 11.036259 9.489393 28 C 4.408957 6.016940 3.327461 9.574992 8.333431 29 C 5.672053 7.183638 4.474984 10.571314 9.356549 30 H 7.897823 7.799172 6.679808 2.985555 5.605024 31 H 8.297794 7.176002 5.936676 1.920087 3.001171 32 H 8.966020 8.305395 8.943630 5.218108 6.547070 33 H 9.715040 8.583862 8.330041 2.073938 4.683104 34 H 0.977127 1.969758 3.617183 8.321887 6.217233 35 H 3.181562 0.969264 4.299756 8.382330 5.341819 36 H 6.343745 6.729007 4.857307 10.838944 8.715951 37 H 4.924082 3.031362 3.350035 5.774713 2.541974 38 H 4.983360 3.838176 2.588928 6.497619 3.897315 39 H 2.337317 4.179263 2.065553 8.067944 6.799720 40 H 3.086027 2.441850 2.076963 5.608993 3.685267 41 H 2.078783 3.066240 3.238728 9.481915 7.111661 42 H 3.316182 2.090289 2.895688 8.103663 5.175366 43 H 4.217916 6.132039 3.457338 9.370966 8.438510 44 H 6.422562 8.123242 5.334365 11.173279 10.226921 16 17 18 19 20 16 O 0.000000 17 O 11.071849 0.000000 18 O 13.912767 4.569831 0.000000 19 N 10.409736 2.306894 4.061106 0.000000 20 N 12.327387 2.284362 2.286945 2.334270 0.000000 21 C 7.955286 3.596078 7.530431 4.338056 5.427627 22 C 9.190090 2.796332 5.528213 1.469987 3.693649 23 C 7.832036 3.348690 7.199652 3.469108 5.102944 24 C 9.533044 2.941870 6.419317 2.563753 4.406338 25 C 8.992645 2.941232 7.159958 3.459542 4.952576 26 C 11.203325 1.223711 3.591187 1.399231 1.378792 27 C 12.816981 3.619728 1.218526 2.845715 1.414555 28 C 10.859493 3.548897 3.576486 1.383168 2.675476 29 C 12.017003 4.070395 2.395994 2.408432 2.386003 30 H 1.982535 9.588723 12.092595 8.756142 10.632995 31 H 5.424484 7.942154 10.836480 8.106890 9.205236 32 H 2.670341 11.559574 14.941622 11.102737 13.126508 33 H 2.998264 10.734254 13.950868 10.661642 12.211383 34 H 8.806435 4.757563 8.285121 4.367695 6.323623 35 H 9.529346 4.429814 8.780839 5.249095 6.554376 36 H 12.973079 2.471721 2.482126 3.240764 1.014250 37 H 8.018087 4.198641 8.409102 5.212478 6.232948 38 H 8.933522 2.889732 6.753687 4.012284 4.660300 39 H 8.918956 3.842599 5.920427 2.053003 4.386255 40 H 6.879914 4.411495 8.105806 4.232654 6.082180 41 H 10.627054 2.726501 6.022473 2.635470 4.050419 42 H 9.825983 2.331950 6.832831 3.585155 4.556127 43 H 10.330029 4.384708 4.508690 2.081743 3.757211 44 H 12.471722 5.151946 2.704600 3.389387 3.376908 21 22 23 24 25 21 C 0.000000 22 C 3.572392 0.000000 23 C 1.516576 2.347048 0.000000 24 C 3.724280 1.546126 2.414288 0.000000 25 C 2.536195 2.435842 1.538386 1.549065 0.000000 26 C 4.253870 2.474446 3.781528 3.099639 3.584579 27 C 6.499154 4.312588 6.054176 5.245335 6.027931 28 C 5.508813 2.468342 4.621448 3.686914 4.753928 29 C 6.464895 3.732276 5.765534 4.860578 5.864492 30 H 6.706405 7.647557 6.521313 8.225586 7.821735 31 H 4.632870 7.332180 5.513940 7.897109 6.905975 32 H 8.471026 9.715961 8.212063 9.635613 9.013277 33 H 7.220395 9.542274 7.662085 9.811975 8.860998 34 H 4.494566 3.100477 3.122559 1.920865 2.309538 35 H 3.848973 4.247943 3.205655 2.927601 1.963909 36 H 5.718521 4.492905 5.605731 5.029968 5.375233 37 H 1.093915 4.371207 2.151984 4.177146 2.735900 38 H 1.091477 3.616416 2.148336 3.881068 2.839148 39 H 4.370538 1.094235 3.034253 2.144973 3.237922 40 H 2.158346 2.910602 1.099052 2.893707 2.156147 41 H 4.458147 2.203908 3.335614 1.097024 2.215385 42 H 2.607581 2.967430 2.183096 2.181553 1.090731 43 H 5.817980 2.580714 4.764343 3.832504 5.004706 44 H 7.413362 4.593216 6.678707 5.759258 6.839572 26 27 28 29 30 26 C 0.000000 27 C 2.518491 0.000000 28 C 2.418476 2.429768 0.000000 29 C 2.846754 1.454965 1.349394 0.000000 30 H 9.590746 11.026521 9.100710 10.200811 0.000000 31 H 8.294006 9.932858 8.821086 9.684234 4.492608 32 H 11.859934 13.773132 11.734761 13.008644 4.182820 33 H 11.110619 12.922278 11.355800 12.430025 3.667351 34 H 5.018960 7.102967 5.303529 6.562440 7.805116 35 H 5.251162 7.699036 6.523343 7.610296 8.714559 36 H 2.028990 2.072260 3.689635 3.306282 11.314060 37 H 5.037822 7.394188 6.454053 7.424122 7.005992 38 H 3.620075 5.805553 5.200967 5.981682 7.596806 39 H 3.338236 4.712616 2.462172 3.811400 7.347012 40 H 4.760100 6.932492 5.241549 6.475228 5.666969 41 H 2.886256 4.921959 3.724530 4.710349 9.318645 42 H 3.275015 5.789649 4.960821 5.893785 8.647380 43 H 3.359327 3.432161 1.084502 2.131377 8.571881 44 H 3.928301 2.187196 2.125609 1.081611 10.613028 31 32 33 34 35 31 H 0.000000 32 H 6.893244 0.000000 33 H 3.701676 4.107731 0.000000 34 H 8.153912 8.456354 9.342118 0.000000 35 H 7.884792 8.997188 9.295676 2.504041 0.000000 36 H 9.530114 13.742010 12.654983 6.938128 6.836019 37 H 4.766192 8.253692 7.052042 4.629454 3.464046 38 H 5.208704 9.547875 8.111646 5.028201 4.261927 39 H 7.662140 9.485427 9.612863 3.182979 4.882063 40 H 5.244203 7.159281 6.921123 2.936929 3.376060 41 H 8.831974 10.670821 10.854348 2.569920 3.211164 42 H 7.211969 9.875861 9.433801 3.238191 2.184758 43 H 8.823175 11.221731 11.096793 5.150675 6.733869 44 H 10.359462 13.566481 13.048788 7.352164 8.582403 36 37 38 39 40 36 H 0.000000 37 H 6.429935 0.000000 38 H 4.826427 1.794321 0.000000 39 H 5.284350 5.169767 4.556446 0.000000 40 H 6.647767 2.537888 3.057651 3.262023 0.000000 41 H 4.590308 4.855373 4.404073 2.817307 3.937855 42 H 4.789286 2.710864 2.535519 3.941585 3.031301 43 H 4.770868 6.763804 5.698814 2.100084 5.171784 44 H 4.219722 8.400833 6.969607 4.472395 7.307133 41 42 43 44 41 H 0.000000 42 H 2.394807 0.000000 43 H 4.048173 5.423871 0.000000 44 H 5.630312 6.934067 2.488138 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.405848 -0.771032 0.596571 2 15 0 -1.412922 -1.214520 -1.436264 3 15 0 -5.785451 0.622109 0.759739 4 8 0 -1.937523 -0.558789 0.038492 5 8 0 -4.207978 0.612985 0.262916 6 8 0 0.150742 -1.294804 -1.190242 7 8 0 -3.199127 -0.755554 2.168196 8 8 0 -1.822349 -2.744231 -1.296801 9 8 0 -6.523692 -0.307344 -0.292843 10 8 0 -6.313237 2.063580 0.344004 11 8 0 2.570253 3.316688 0.605929 12 8 0 1.437634 2.943577 -1.739517 13 8 0 2.192382 0.153619 0.317369 14 8 0 -4.134456 -1.927738 -0.016178 15 8 0 -1.898919 -0.411422 -2.571318 16 8 0 -5.830532 0.277071 2.206169 17 8 0 4.612073 0.079586 -1.467906 18 8 0 7.845658 -1.983619 1.016137 19 7 0 4.487268 0.291809 0.825812 20 7 0 6.203618 -0.931044 -0.177976 21 6 0 1.047172 -0.299458 -1.750012 22 6 0 3.214567 1.024643 0.762187 23 6 0 1.417535 0.753136 -0.722939 24 6 0 3.190063 2.283373 -0.135312 25 6 0 2.285068 1.872642 -1.323540 26 6 0 5.065589 -0.174200 -0.360032 27 6 0 6.834210 -1.304262 1.031994 28 6 0 5.023028 -0.048367 2.054793 29 6 0 6.138761 -0.792678 2.203128 30 1 0 -4.049938 -0.498703 2.603794 31 1 0 -2.764931 -2.827970 -1.016537 32 1 0 -6.356974 2.656185 1.113742 33 1 0 -6.003412 -1.132070 -0.434669 34 1 0 1.952182 3.747352 -0.016399 35 1 0 1.852967 3.390186 -2.492850 36 1 0 6.636794 -1.268977 -1.030539 37 1 0 0.574549 0.173032 -2.616055 38 1 0 1.939421 -0.848445 -2.056326 39 1 0 3.013818 1.349484 1.787628 40 1 0 0.509942 1.204494 -0.298127 41 1 0 4.197602 2.576808 -0.455038 42 1 0 2.892217 1.499406 -2.149228 43 1 0 4.475510 0.339112 2.906984 44 1 0 6.533971 -1.031419 3.181236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2886510 0.0528196 0.0516949 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.29976 -77.29289 -77.27131 -19.23344 -19.22959 Alpha occ. eigenvalues -- -19.22816 -19.21674 -19.21558 -19.20589 -19.19957 Alpha occ. eigenvalues -- -19.19301 -19.17606 -19.16523 -19.15764 -19.15750 Alpha occ. eigenvalues -- -19.14675 -19.13325 -19.13153 -14.41832 -14.39768 Alpha occ. eigenvalues -- -10.35257 -10.31208 -10.30257 -10.27392 -10.26611 Alpha occ. eigenvalues -- -10.26549 -10.26134 -10.25998 -10.21168 -6.74396 Alpha occ. eigenvalues -- -6.73768 -6.71617 -4.90865 -4.90763 -4.90568 Alpha occ. eigenvalues -- -4.90237 -4.90118 -4.89933 -4.88118 -4.87941 Alpha occ. eigenvalues -- -4.87757 -1.15621 -1.13050 -1.10684 -1.09621 Alpha occ. eigenvalues -- -1.07847 -1.07728 -1.06607 -1.06280 -1.05994 Alpha occ. eigenvalues -- -1.05349 -1.04825 -1.02830 -1.01433 -1.00309 Alpha occ. eigenvalues -- -0.99035 -0.98381 -0.93849 -0.81667 -0.80135 Alpha occ. eigenvalues -- -0.77484 -0.73066 -0.70821 -0.69917 -0.67739 Alpha occ. eigenvalues -- -0.66233 -0.63339 -0.62988 -0.61000 -0.60174 Alpha occ. eigenvalues -- -0.59039 -0.57470 -0.56546 -0.56408 -0.55485 Alpha occ. eigenvalues -- -0.53907 -0.53093 -0.53045 -0.52288 -0.51255 Alpha occ. eigenvalues -- -0.50543 -0.49968 -0.49829 -0.49217 -0.48400 Alpha occ. eigenvalues -- -0.47293 -0.47191 -0.46581 -0.46388 -0.45258 Alpha occ. eigenvalues -- -0.44750 -0.44623 -0.43441 -0.43027 -0.42861 Alpha occ. eigenvalues -- -0.42510 -0.42237 -0.40912 -0.40771 -0.40581 Alpha occ. eigenvalues -- -0.39999 -0.39093 -0.38882 -0.38399 -0.38207 Alpha occ. eigenvalues -- -0.37618 -0.37329 -0.36501 -0.35956 -0.35697 Alpha occ. eigenvalues -- -0.35016 -0.34675 -0.34159 -0.33950 -0.33018 Alpha occ. eigenvalues -- -0.31714 -0.31389 -0.30966 -0.30668 -0.29520 Alpha occ. eigenvalues -- -0.28635 -0.28438 -0.26882 -0.25394 Alpha virt. eigenvalues -- -0.04627 -0.00448 -0.00387 0.02773 0.03090 Alpha virt. eigenvalues -- 0.04796 0.05335 0.06421 0.06672 0.08278 Alpha virt. eigenvalues -- 0.08671 0.08785 0.09098 0.09679 0.09959 Alpha virt. eigenvalues -- 0.10538 0.10967 0.11304 0.11574 0.12279 Alpha virt. eigenvalues -- 0.12679 0.13312 0.13771 0.14507 0.14964 Alpha virt. eigenvalues -- 0.15520 0.16083 0.16640 0.17496 0.17723 Alpha virt. eigenvalues -- 0.18462 0.19213 0.19737 0.20722 0.21140 Alpha virt. eigenvalues -- 0.21967 0.22679 0.23403 0.23886 0.25461 Alpha virt. eigenvalues -- 0.26109 0.26266 0.27970 0.28017 0.28838 Alpha virt. eigenvalues -- 0.30076 0.31334 0.32208 0.33791 0.34009 Alpha virt. eigenvalues -- 0.34906 0.35946 0.36115 0.37866 0.38190 Alpha virt. eigenvalues -- 0.39989 0.42495 0.43211 0.44342 0.46136 Alpha virt. eigenvalues -- 0.46870 0.48848 0.50112 0.50792 0.52231 Alpha virt. eigenvalues -- 0.53207 0.53849 0.54328 0.54784 0.55132 Alpha virt. eigenvalues -- 0.55783 0.56583 0.57027 0.57749 0.58802 Alpha virt. eigenvalues -- 0.59118 0.60004 0.62019 0.62752 0.62983 Alpha virt. eigenvalues -- 0.64095 0.65056 0.65288 0.67172 0.67363 Alpha virt. eigenvalues -- 0.68947 0.70865 0.71408 0.71719 0.72944 Alpha virt. eigenvalues -- 0.73381 0.73867 0.74647 0.75056 0.76041 Alpha virt. eigenvalues -- 0.77109 0.78258 0.78387 0.79024 0.79411 Alpha virt. eigenvalues -- 0.80140 0.82105 0.82423 0.82486 0.83641 Alpha virt. eigenvalues -- 0.84244 0.84667 0.85591 0.86231 0.86661 Alpha virt. eigenvalues -- 0.87161 0.88183 0.88652 0.88710 0.90265 Alpha virt. eigenvalues -- 0.90347 0.90873 0.91479 0.92197 0.92807 Alpha virt. eigenvalues -- 0.93829 0.94312 0.94941 0.95093 0.95474 Alpha virt. eigenvalues -- 0.95821 0.96169 0.96769 0.97655 0.97842 Alpha virt. eigenvalues -- 0.98858 0.99478 1.00044 1.00410 1.01012 Alpha virt. eigenvalues -- 1.01791 1.02066 1.02381 1.03173 1.03967 Alpha virt. eigenvalues -- 1.04634 1.05557 1.06516 1.07083 1.07338 Alpha virt. eigenvalues -- 1.08753 1.09517 1.10238 1.10422 1.10977 Alpha virt. eigenvalues -- 1.11709 1.12580 1.13165 1.13647 1.15354 Alpha virt. eigenvalues -- 1.16010 1.16931 1.17681 1.18618 1.19374 Alpha virt. eigenvalues -- 1.20286 1.21728 1.22308 1.23038 1.23963 Alpha virt. eigenvalues -- 1.25878 1.26889 1.27924 1.29834 1.31505 Alpha virt. eigenvalues -- 1.32473 1.33080 1.33655 1.35169 1.36478 Alpha virt. eigenvalues -- 1.37348 1.38214 1.38600 1.39395 1.40306 Alpha virt. eigenvalues -- 1.41687 1.42226 1.42330 1.44065 1.44178 Alpha virt. eigenvalues -- 1.45259 1.47729 1.49319 1.49721 1.51498 Alpha virt. eigenvalues -- 1.53541 1.55144 1.57121 1.57530 1.58115 Alpha virt. eigenvalues -- 1.61337 1.62102 1.62999 1.64368 1.65061 Alpha virt. eigenvalues -- 1.65825 1.66430 1.67058 1.67640 1.68744 Alpha virt. eigenvalues -- 1.69486 1.69627 1.71267 1.71409 1.71919 Alpha virt. eigenvalues -- 1.72742 1.73279 1.74118 1.74841 1.75357 Alpha virt. eigenvalues -- 1.76259 1.77239 1.77615 1.78147 1.78817 Alpha virt. eigenvalues -- 1.79164 1.79509 1.79739 1.80016 1.80464 Alpha virt. eigenvalues -- 1.81619 1.81944 1.82224 1.82540 1.84893 Alpha virt. eigenvalues -- 1.85886 1.87023 1.87752 1.88395 1.89321 Alpha virt. eigenvalues -- 1.89817 1.91019 1.92181 1.93446 1.94035 Alpha virt. eigenvalues -- 1.95235 1.96004 1.96531 1.97138 1.97979 Alpha virt. eigenvalues -- 1.98472 1.99111 2.00439 2.01973 2.02858 Alpha virt. eigenvalues -- 2.03026 2.05083 2.07044 2.07585 2.08897 Alpha virt. eigenvalues -- 2.09676 2.10459 2.11573 2.12704 2.13878 Alpha virt. eigenvalues -- 2.16131 2.16844 2.17023 2.17232 2.18332 Alpha virt. eigenvalues -- 2.19875 2.20242 2.21643 2.23897 2.25477 Alpha virt. eigenvalues -- 2.27002 2.28605 2.29039 2.30576 2.31788 Alpha virt. eigenvalues -- 2.32206 2.34345 2.35218 2.35979 2.36991 Alpha virt. eigenvalues -- 2.39761 2.41711 2.42213 2.43790 2.45665 Alpha virt. eigenvalues -- 2.46531 2.48147 2.48748 2.50061 2.52467 Alpha virt. eigenvalues -- 2.55889 2.56152 2.57794 2.58634 2.61070 Alpha virt. eigenvalues -- 2.61835 2.62718 2.62825 2.63268 2.63654 Alpha virt. eigenvalues -- 2.67158 2.67751 2.69013 2.69936 2.71762 Alpha virt. eigenvalues -- 2.73172 2.75054 2.75926 2.76999 2.77893 Alpha virt. eigenvalues -- 2.81548 2.82346 2.83224 2.84338 2.86807 Alpha virt. eigenvalues -- 2.92633 2.94734 2.97711 2.98646 3.01017 Alpha virt. eigenvalues -- 3.02928 3.05161 3.23236 3.38511 3.41852 Alpha virt. eigenvalues -- 3.47519 3.49781 3.62801 3.71734 3.73535 Alpha virt. eigenvalues -- 3.76661 3.78908 3.81773 3.87339 3.88820 Alpha virt. eigenvalues -- 3.92848 3.96492 3.97806 3.97960 3.99752 Alpha virt. eigenvalues -- 4.03320 4.04767 4.09211 4.15795 4.22467 Alpha virt. eigenvalues -- 4.29490 4.35952 4.43068 4.49464 4.58536 Alpha virt. eigenvalues -- 4.66490 4.68724 4.71044 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.246402 2 P 1.219876 3 P 1.188738 4 O -0.576451 5 O -0.582748 6 O -0.490051 7 O -0.623916 8 O -0.643790 9 O -0.625814 10 O -0.588018 11 O -0.652043 12 O -0.632469 13 O -0.492434 14 O -0.640512 15 O -0.526426 16 O -0.583067 17 O -0.532319 18 O -0.496910 19 N -0.497725 20 N -0.705110 21 C -0.081763 22 C 0.254055 23 C 0.150617 24 C 0.085963 25 C 0.043997 26 C 0.815738 27 C 0.625879 28 C 0.110377 29 C -0.255462 30 H 0.478301 31 H 0.474953 32 H 0.459003 33 H 0.474678 34 H 0.413429 35 H 0.413612 36 H 0.357545 37 H 0.190751 38 H 0.194080 39 H 0.171547 40 H 0.171051 41 H 0.147010 42 H 0.182549 43 H 0.187268 44 H 0.169607 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.246402 2 P 1.219876 3 P 1.188738 4 O -0.576451 5 O -0.582748 6 O -0.490051 7 O -0.145616 8 O -0.168837 9 O -0.151136 10 O -0.129014 11 O -0.238614 12 O -0.218857 13 O -0.492434 14 O -0.640512 15 O -0.526426 16 O -0.583067 17 O -0.532319 18 O -0.496910 19 N -0.497725 20 N -0.347565 21 C 0.303068 22 C 0.425603 23 C 0.321669 24 C 0.232972 25 C 0.226546 26 C 0.815738 27 C 0.625879 28 C 0.297645 29 C -0.085855 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 19815.3096 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5670 Y= 5.1313 Z= 0.8673 Tot= 5.2348 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C9H15N2O15P3\MILO\23-Oct-2006\ 0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\UTP_3375\\0,1\P,-1.3265779008,1. 1700314001,3.0694305351\P,-0.0255084437,-1.1826027114,2.033485297\P,-3 .8261846933,1.7590957248,4.086753806\O,-0.6926203609,0.3679783023,1.85 81150591\O,-2.9439474141,0.9959748182,2.9143034728\O,0.989394388,-1.21 25871457,0.8164848942\O,-1.0393479972,2.6820054973,2.6894147253\O,0.97 12613378,-0.9911264624,3.2569575264\O,-3.6379645564,0.8403928343,5.366 3509419\O,-5.3368215626,1.4572340163,3.6916754469\O,-1.065440176,0.187 3154552,-4.0992091818\O,-1.7007601531,-1.9299562594,-2.6720855203\O,1. 2071028826,-0.0662512633,-1.8626255866\O,-0.9013343344,0.6802747241,4. 4198396813\O,-1.0825202628,-2.207136816,2.0841155805\O,-3.4135703414,3 .187495037,4.1384138154\O,2.4927410648,-2.2450756903,-3.4897250821\O,6 .3310939699,-0.3828806356,-5.1276006805\N,2.5086306935,0.0377005501,-3 .8220473532\N,4.3856657724,-1.2621858582,-4.3076930497\C,0.6596879135, -1.9083944145,-0.4142835517\C,1.1645043562,0.2040244612,-3.2506250262\ C,0.1530260134,-0.9496043565,-1.4744809143\C,0.0425474791,-0.661625788 6,-3.868985287\C,-0.2975895476,-1.6792320673,-2.7516730183\C,3.0884547 98,-1.235595484,-3.8412123316\C,5.1928929637,-0.1842171564,-4.74051335 77\C,3.235622735,1.1512141554,-4.2024726231\C,4.5058462827,1.095424541 9,-4.6544491712\H,-1.6976046519,3.2614637855,3.1482443039\H,0.51351358 03,-0.5524761005,4.0133121876\H,-5.7493179512,2.2293870837,3.268337251 1\H,-2.6877131123,0.6013135353,5.4704743299\H,-1.8447916296,-0.3135029 475,-3.7884545125\H,-1.8977045811,-2.738952656,-3.1682818829\H,4.81510 98421,-2.1806729238,-4.3334431968\H,-0.0947840843,-2.6739927653,-0.211 1083267\H,1.590509838,-2.3709597432,-0.7473388226\H,0.9022457575,1.252 2730973,-3.4230956771\H,-0.695429958,-0.3687627587,-1.0863316543\H,0.3 66569808,-1.1480916426,-4.7973295803\H,0.2657943027,-2.6018361332,-2.8 96915886\H,2.6990458871,2.0897261203,-4.1163018509\H,5.0404574193,1.98 74003619,-4.9518574861\\Version=IA64L-G03RevC.02\State=1-A\HF=-2614.17 44074\RMSD=6.927e-09\RMSF=5.983e-06\Dipole=-1.7066992,0.39707,-1.08224 18\PG=C01 [X(C9H15N2O15P3)]\\@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 3 hours 54 minutes 43.6 seconds. File lengths (MBytes): RWF= 155 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Mon Oct 23 00:11:54 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-16379.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 29801. 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 23-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 ------------------------------------------------- -------- UTP_3375 -------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 P,0,-1.3265779008,1.1700314001,3.0694305351 P,0,-0.0255084437,-1.1826027114,2.033485297 P,0,-3.8261846933,1.7590957248,4.086753806 O,0,-0.6926203609,0.3679783023,1.8581150591 O,0,-2.9439474141,0.9959748182,2.9143034728 O,0,0.989394388,-1.2125871457,0.8164848942 O,0,-1.0393479972,2.6820054973,2.6894147253 O,0,0.9712613378,-0.9911264624,3.2569575264 O,0,-3.6379645564,0.8403928343,5.3663509419 O,0,-5.3368215626,1.4572340163,3.6916754469 O,0,-1.065440176,0.1873154552,-4.0992091818 O,0,-1.7007601531,-1.9299562594,-2.6720855203 O,0,1.2071028826,-0.0662512633,-1.8626255866 O,0,-0.9013343344,0.6802747241,4.4198396813 O,0,-1.0825202628,-2.207136816,2.0841155805 O,0,-3.4135703414,3.187495037,4.1384138154 O,0,2.4927410648,-2.2450756903,-3.4897250821 O,0,6.3310939699,-0.3828806356,-5.1276006805 N,0,2.5086306935,0.0377005501,-3.8220473532 N,0,4.3856657724,-1.2621858582,-4.3076930497 C,0,0.6596879135,-1.9083944145,-0.4142835517 C,0,1.1645043562,0.2040244612,-3.2506250262 C,0,0.1530260134,-0.9496043565,-1.4744809143 C,0,0.0425474791,-0.6616257886,-3.868985287 C,0,-0.2975895476,-1.6792320673,-2.7516730183 C,0,3.088454798,-1.235595484,-3.8412123316 C,0,5.1928929637,-0.1842171564,-4.7405133577 C,0,3.235622735,1.1512141554,-4.2024726231 C,0,4.5058462827,1.0954245419,-4.6544491712 H,0,-1.6976046519,3.2614637855,3.1482443039 H,0,0.5135135803,-0.5524761005,4.0133121876 H,0,-5.7493179512,2.2293870837,3.2683372511 H,0,-2.6877131123,0.6013135353,5.4704743299 H,0,-1.8447916296,-0.3135029475,-3.7884545125 H,0,-1.8977045811,-2.738952656,-3.1682818829 H,0,4.8151098421,-2.1806729238,-4.3334431968 H,0,-0.0947840843,-2.6739927653,-0.2111083267 H,0,1.590509838,-2.3709597432,-0.7473388226 H,0,0.9022457575,1.2522730973,-3.4230956771 H,0,-0.695429958,-0.3687627587,-1.0863316543 H,0,0.366569808,-1.1480916426,-4.7973295803 H,0,0.2657943027,-2.6018361332,-2.896915886 H,0,2.6990458871,2.0897261203,-4.1163018509 H,0,5.0404574193,1.9874003619,-4.9518574861 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 P 2.881120 0.000000 3 P 2.762241 5.226341 0.000000 4 O 1.585079 1.697084 4.089164 0.000000 5 O 1.634088 3.746909 1.653885 2.564837 0.000000 6 O 4.014519 1.584934 6.535699 2.532263 4.974914 7 O 1.585238 4.048865 3.251273 2.483143 2.553580 8 O 3.160037 1.589685 5.591759 2.563675 4.403958 9 O 3.275212 5.315105 1.586446 4.604992 2.553116 10 O 4.068382 6.158602 1.590356 5.110482 2.557912 11 O 7.240395 6.369307 8.780785 5.971712 7.305620 12 O 6.535667 5.050485 7.988019 5.178761 6.427622 13 O 5.680943 4.236184 8.003811 4.200168 6.417055 14 O 1.498098 3.151519 3.135211 2.589116 2.557064 15 O 3.526425 1.472925 5.221997 2.614252 3.796584 16 O 3.093287 5.916709 1.487698 4.533542 2.553772 17 O 8.323021 6.162490 10.647312 6.750850 9.004086 18 O 11.324434 9.608699 13.880299 9.934615 12.353131 19 N 7.967651 6.496019 10.278240 6.528502 8.719365 20 N 9.641958 7.724981 12.125567 8.152522 10.534693 21 C 5.055514 2.643452 7.337089 3.489184 5.700968 22 C 6.861615 5.591126 9.009015 5.438292 7.450698 23 C 5.227735 3.520226 7.355169 3.682029 5.712963 24 C 7.305552 5.925809 9.171737 5.865171 7.594722 25 C 6.562192 4.818548 8.428355 5.059374 6.801708 26 C 8.546142 6.649184 10.937690 7.024978 9.327742 27 C 10.263173 8.609039 12.768746 8.859237 11.233755 28 C 8.584556 7.414098 10.906416 7.264659 9.426542 29 C 9.678897 8.393512 12.094289 8.364612 10.620515 30 H 2.125550 4.877327 2.769253 3.323655 2.596255 31 H 2.691446 2.146467 4.917493 2.635692 3.944560 32 H 4.552189 6.777059 2.142293 5.569898 3.084923 33 H 2.818003 4.699211 2.133368 4.133277 2.599120 34 H 7.035624 6.161178 8.380960 5.803074 6.917358 35 H 7.383454 5.743320 8.751401 6.030747 7.214025 36 H 10.185779 8.060118 12.692260 8.669839 11.082594 37 H 5.201516 2.695783 7.214378 3.727289 5.599517 38 H 5.967893 3.428803 8.352628 4.416204 6.730912 39 H 6.864934 6.046786 8.888912 5.587196 7.417649 40 H 4.476225 3.293082 6.410165 3.035220 4.787841 41 H 8.374148 6.842145 10.244895 6.907626 8.661745 42 H 7.236016 5.138865 9.194219 5.687590 7.550957 43 H 8.287716 7.480054 10.487043 7.082476 9.081249 44 H 10.273670 9.192820 12.663568 9.048007 11.252117 6 7 8 9 10 6 O 0.000000 7 O 4.774046 0.000000 8 O 2.450567 4.225701 0.000000 9 O 6.806501 4.160569 5.389709 0.000000 10 O 7.444170 4.579615 6.780513 2.463970 0.000000 11 O 5.508731 7.232536 7.723346 9.830627 8.975259 12 O 4.463370 7.103052 6.570742 8.720324 8.074123 13 O 2.922177 5.772394 5.207797 8.749559 8.717466 14 O 4.487978 2.649593 2.766314 2.900115 4.561517 15 O 2.624661 4.926658 2.659372 5.156627 5.840457 16 O 7.055638 2.827021 6.120833 2.658396 2.625314 17 O 4.676487 8.656417 7.028870 11.204274 11.250852 18 O 8.034570 11.172407 9.969884 14.525892 14.741299 19 N 5.038579 7.872715 7.316714 11.083845 10.955466 20 N 6.147708 9.692623 8.303949 12.743100 12.880679 21 C 1.451773 5.795812 3.796903 7.709824 8.009025 22 C 4.310317 6.803045 6.619242 9.885391 9.593399 23 C 2.452997 5.652289 4.801848 8.023259 7.913310 24 C 4.811830 7.440630 7.193757 10.054535 9.517918 25 C 3.821758 7.012563 6.179572 9.132849 8.760595 26 C 5.108887 8.662300 7.411227 11.590240 11.618133 27 C 7.043236 10.112363 9.079252 13.460408 13.589373 28 C 5.985235 8.253291 8.084557 11.785805 11.657531 29 C 6.900976 9.338027 8.912763 12.915229 12.909950 30 H 5.716135 0.989747 5.021871 3.813998 4.098105 31 H 3.298775 3.824389 0.986924 4.583183 6.194256 32 H 7.954182 4.766952 7.452384 3.284628 0.972414 33 H 6.202497 3.844565 4.563290 0.985382 3.303710 34 H 5.481462 7.182242 7.617556 9.399862 8.442874 35 H 5.152038 8.027215 7.250487 9.417015 8.746115 36 H 6.488070 10.355716 8.590947 13.216176 13.442418 37 H 2.089760 6.163761 3.999497 7.484189 7.731605 38 H 2.036839 6.652810 4.280397 8.661809 9.074571 39 H 4.904811 6.570898 7.047036 9.901390 9.465090 40 H 2.677944 4.866387 4.693544 7.194281 6.906963 41 H 5.648627 8.526288 8.078479 11.103638 10.553653 42 H 4.030255 7.799325 6.400174 9.765749 9.553789 43 H 6.177424 7.787436 8.175686 11.473414 11.222287 44 H 7.741111 9.789563 9.634035 13.531299 13.515904 11 12 13 14 15 11 O 0.000000 12 O 2.631189 0.000000 13 O 3.198602 3.547434 0.000000 14 O 8.534877 7.599197 6.668746 0.000000 15 O 6.630777 4.804217 5.040092 3.718277 0.000000 16 O 9.075970 8.689357 8.243177 3.560433 6.225431 17 O 4.353005 4.284074 3.007922 9.090580 6.622057 18 O 7.489421 8.540122 6.084045 12.024639 10.502306 19 N 3.587922 4.786758 2.354594 8.942565 7.267628 20 N 5.644384 6.337642 4.184719 10.387269 8.464586 21 C 4.576761 3.266474 2.406418 5.701469 3.060479 22 C 2.386006 3.619160 1.414711 7.958048 6.270748 23 C 3.109091 2.414926 1.429002 6.205739 3.971344 24 C 1.414688 2.465837 2.395024 8.449629 6.252503 25 C 2.426818 1.427615 2.378279 7.573795 4.927439 26 C 4.398418 4.978511 2.970127 9.371977 7.310981 27 C 6.302066 7.405974 4.917588 11.036259 9.489393 28 C 4.408957 6.016940 3.327461 9.574992 8.333431 29 C 5.672053 7.183638 4.474984 10.571314 9.356549 30 H 7.897823 7.799172 6.679808 2.985555 5.605024 31 H 8.297794 7.176002 5.936676 1.920087 3.001171 32 H 8.966020 8.305395 8.943630 5.218108 6.547070 33 H 9.715040 8.583862 8.330041 2.073938 4.683104 34 H 0.977127 1.969758 3.617183 8.321887 6.217233 35 H 3.181562 0.969264 4.299756 8.382330 5.341819 36 H 6.343745 6.729007 4.857307 10.838944 8.715951 37 H 4.924082 3.031362 3.350035 5.774713 2.541974 38 H 4.983360 3.838176 2.588928 6.497619 3.897315 39 H 2.337317 4.179263 2.065553 8.067944 6.799720 40 H 3.086027 2.441850 2.076963 5.608993 3.685267 41 H 2.078783 3.066240 3.238728 9.481915 7.111661 42 H 3.316182 2.090289 2.895688 8.103663 5.175366 43 H 4.217916 6.132039 3.457338 9.370966 8.438510 44 H 6.422562 8.123242 5.334365 11.173279 10.226921 16 17 18 19 20 16 O 0.000000 17 O 11.071849 0.000000 18 O 13.912767 4.569831 0.000000 19 N 10.409736 2.306894 4.061106 0.000000 20 N 12.327387 2.284362 2.286945 2.334270 0.000000 21 C 7.955286 3.596078 7.530431 4.338056 5.427627 22 C 9.190090 2.796332 5.528213 1.469987 3.693649 23 C 7.832036 3.348690 7.199652 3.469108 5.102944 24 C 9.533044 2.941870 6.419317 2.563753 4.406338 25 C 8.992645 2.941232 7.159958 3.459542 4.952576 26 C 11.203325 1.223711 3.591187 1.399231 1.378792 27 C 12.816981 3.619728 1.218526 2.845715 1.414555 28 C 10.859493 3.548897 3.576486 1.383168 2.675476 29 C 12.017003 4.070395 2.395994 2.408432 2.386003 30 H 1.982535 9.588723 12.092595 8.756142 10.632995 31 H 5.424484 7.942154 10.836480 8.106890 9.205236 32 H 2.670341 11.559574 14.941622 11.102737 13.126508 33 H 2.998264 10.734254 13.950868 10.661642 12.211383 34 H 8.806435 4.757563 8.285121 4.367695 6.323623 35 H 9.529346 4.429814 8.780839 5.249095 6.554376 36 H 12.973079 2.471721 2.482126 3.240764 1.014250 37 H 8.018087 4.198641 8.409102 5.212478 6.232948 38 H 8.933522 2.889732 6.753687 4.012284 4.660300 39 H 8.918956 3.842599 5.920427 2.053003 4.386255 40 H 6.879914 4.411495 8.105806 4.232654 6.082180 41 H 10.627054 2.726501 6.022473 2.635470 4.050419 42 H 9.825983 2.331950 6.832831 3.585155 4.556127 43 H 10.330029 4.384708 4.508690 2.081743 3.757211 44 H 12.471722 5.151946 2.704600 3.389387 3.376908 21 22 23 24 25 21 C 0.000000 22 C 3.572392 0.000000 23 C 1.516576 2.347048 0.000000 24 C 3.724280 1.546126 2.414288 0.000000 25 C 2.536195 2.435842 1.538386 1.549065 0.000000 26 C 4.253870 2.474446 3.781528 3.099639 3.584579 27 C 6.499154 4.312588 6.054176 5.245335 6.027931 28 C 5.508813 2.468342 4.621448 3.686914 4.753928 29 C 6.464895 3.732276 5.765534 4.860578 5.864492 30 H 6.706405 7.647557 6.521313 8.225586 7.821735 31 H 4.632870 7.332180 5.513940 7.897109 6.905975 32 H 8.471026 9.715961 8.212063 9.635613 9.013277 33 H 7.220395 9.542274 7.662085 9.811975 8.860998 34 H 4.494566 3.100477 3.122559 1.920865 2.309538 35 H 3.848973 4.247943 3.205655 2.927601 1.963909 36 H 5.718521 4.492905 5.605731 5.029968 5.375233 37 H 1.093915 4.371207 2.151984 4.177146 2.735900 38 H 1.091477 3.616416 2.148336 3.881068 2.839148 39 H 4.370538 1.094235 3.034253 2.144973 3.237922 40 H 2.158346 2.910602 1.099052 2.893707 2.156147 41 H 4.458147 2.203908 3.335614 1.097024 2.215385 42 H 2.607581 2.967430 2.183096 2.181553 1.090731 43 H 5.817980 2.580714 4.764343 3.832504 5.004706 44 H 7.413362 4.593216 6.678707 5.759258 6.839572 26 27 28 29 30 26 C 0.000000 27 C 2.518491 0.000000 28 C 2.418476 2.429768 0.000000 29 C 2.846754 1.454965 1.349394 0.000000 30 H 9.590746 11.026521 9.100710 10.200811 0.000000 31 H 8.294006 9.932858 8.821086 9.684234 4.492608 32 H 11.859934 13.773132 11.734761 13.008644 4.182820 33 H 11.110619 12.922278 11.355800 12.430025 3.667351 34 H 5.018960 7.102967 5.303529 6.562440 7.805116 35 H 5.251162 7.699036 6.523343 7.610296 8.714559 36 H 2.028990 2.072260 3.689635 3.306282 11.314060 37 H 5.037822 7.394188 6.454053 7.424122 7.005992 38 H 3.620075 5.805553 5.200967 5.981682 7.596806 39 H 3.338236 4.712616 2.462172 3.811400 7.347012 40 H 4.760100 6.932492 5.241549 6.475228 5.666969 41 H 2.886256 4.921959 3.724530 4.710349 9.318645 42 H 3.275015 5.789649 4.960821 5.893785 8.647380 43 H 3.359327 3.432161 1.084502 2.131377 8.571881 44 H 3.928301 2.187196 2.125609 1.081611 10.613028 31 32 33 34 35 31 H 0.000000 32 H 6.893244 0.000000 33 H 3.701676 4.107731 0.000000 34 H 8.153912 8.456354 9.342118 0.000000 35 H 7.884792 8.997188 9.295676 2.504041 0.000000 36 H 9.530114 13.742010 12.654983 6.938128 6.836019 37 H 4.766192 8.253692 7.052042 4.629454 3.464046 38 H 5.208704 9.547875 8.111646 5.028201 4.261927 39 H 7.662140 9.485427 9.612863 3.182979 4.882063 40 H 5.244203 7.159281 6.921123 2.936929 3.376060 41 H 8.831974 10.670821 10.854348 2.569920 3.211164 42 H 7.211969 9.875861 9.433801 3.238191 2.184758 43 H 8.823175 11.221731 11.096793 5.150675 6.733869 44 H 10.359462 13.566481 13.048788 7.352164 8.582403 36 37 38 39 40 36 H 0.000000 37 H 6.429935 0.000000 38 H 4.826427 1.794321 0.000000 39 H 5.284350 5.169767 4.556446 0.000000 40 H 6.647767 2.537888 3.057651 3.262023 0.000000 41 H 4.590308 4.855373 4.404073 2.817307 3.937855 42 H 4.789286 2.710864 2.535519 3.941585 3.031301 43 H 4.770868 6.763804 5.698814 2.100084 5.171784 44 H 4.219722 8.400833 6.969607 4.472395 7.307133 41 42 43 44 41 H 0.000000 42 H 2.394807 0.000000 43 H 4.048173 5.423871 0.000000 44 H 5.630312 6.934067 2.488138 0.000000 Framework group C1[X(C9H15N2O15P3)] Deg. of freedom 126 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.405848 -0.771032 0.596571 2 15 0 -1.412922 -1.214520 -1.436264 3 15 0 -5.785451 0.622109 0.759739 4 8 0 -1.937523 -0.558789 0.038492 5 8 0 -4.207978 0.612985 0.262916 6 8 0 0.150742 -1.294804 -1.190242 7 8 0 -3.199127 -0.755554 2.168196 8 8 0 -1.822349 -2.744231 -1.296801 9 8 0 -6.523692 -0.307344 -0.292843 10 8 0 -6.313237 2.063580 0.344004 11 8 0 2.570253 3.316688 0.605929 12 8 0 1.437634 2.943577 -1.739517 13 8 0 2.192382 0.153619 0.317369 14 8 0 -4.134456 -1.927738 -0.016178 15 8 0 -1.898919 -0.411422 -2.571318 16 8 0 -5.830532 0.277071 2.206169 17 8 0 4.612073 0.079586 -1.467906 18 8 0 7.845658 -1.983619 1.016137 19 7 0 4.487268 0.291809 0.825812 20 7 0 6.203618 -0.931044 -0.177976 21 6 0 1.047172 -0.299458 -1.750012 22 6 0 3.214567 1.024643 0.762187 23 6 0 1.417535 0.753136 -0.722939 24 6 0 3.190063 2.283373 -0.135312 25 6 0 2.285068 1.872642 -1.323540 26 6 0 5.065589 -0.174200 -0.360032 27 6 0 6.834210 -1.304262 1.031994 28 6 0 5.023028 -0.048367 2.054793 29 6 0 6.138761 -0.792678 2.203128 30 1 0 -4.049938 -0.498703 2.603794 31 1 0 -2.764931 -2.827970 -1.016537 32 1 0 -6.356974 2.656185 1.113742 33 1 0 -6.003412 -1.132070 -0.434669 34 1 0 1.952182 3.747352 -0.016399 35 1 0 1.852967 3.390186 -2.492850 36 1 0 6.636794 -1.268977 -1.030539 37 1 0 0.574549 0.173032 -2.616055 38 1 0 1.939421 -0.848445 -2.056326 39 1 0 3.013818 1.349484 1.787628 40 1 0 0.509942 1.204494 -0.298127 41 1 0 4.197602 2.576808 -0.455038 42 1 0 2.892217 1.499406 -2.149228 43 1 0 4.475510 0.339112 2.906984 44 1 0 6.533971 -1.031419 3.181236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2886510 0.0528196 0.0516949 366 basis functions, 579 primitive gaussians, 366 cartesian basis functions 124 alpha electrons 124 beta electrons nuclear repulsion energy 3708.1638884851 Hartrees. NAtoms= 44 NActive= 44 NUniq= 44 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) 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) SCF Done: E(RPBE+HF-PBE) = -2598.70482220 A.U. after 12 cycles Convg = 0.9607D-08 -V/T = 2.0092 S**2 = 0.0000 NROrb= 366 NOA= 124 NOB= 124 NVA= 242 NVB= 242 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 P Isotropic = 441.0488 Anisotropy = 148.2037 XX= 414.3132 YX= 63.7077 ZX= 18.1209 XY= 70.3363 YY= 468.0522 ZY= 43.3412 XZ= 32.7604 YZ= 45.8140 ZZ= 440.7809 Eigenvalues: 368.6928 414.6023 539.8512 2 P Isotropic = 437.0612 Anisotropy = 255.4176 XX= 409.2258 YX= -39.5821 ZX= 79.4481 XY= -44.9130 YY= 434.9874 ZY= -120.4225 XZ= 77.1683 YZ= -113.5547 ZZ= 466.9703 Eigenvalues: 325.5754 378.2685 607.3395 3 P Isotropic = 432.3760 Anisotropy = 181.0161 XX= 346.7675 YX= 4.9069 ZX= 8.3202 XY= 7.2839 YY= 407.3281 ZY= -35.6537 XZ= 9.4532 YZ= -39.7797 ZZ= 543.0322 Eigenvalues: 345.2622 398.8122 553.0534 4 O Isotropic = 193.5518 Anisotropy = 78.2477 XX= 205.5261 YX= -1.4753 ZX= -40.1636 XY= 4.3866 YY= 165.0339 ZY= 11.1074 XZ= -34.5302 YZ= 8.7991 ZZ= 210.0953 Eigenvalues: 159.0879 175.8505 245.7169 5 O Isotropic = 175.8041 Anisotropy = 55.7773 XX= 195.8208 YX= -22.2480 ZX= -10.9040 XY= -22.4590 YY= 176.8775 ZY= -6.4485 XZ= -22.3332 YZ= -2.4418 ZZ= 154.7139 Eigenvalues: 143.7251 170.6982 212.9889 6 O Isotropic = 263.5614 Anisotropy = 94.0414 XX= 311.5415 YX= -8.5623 ZX= 18.9269 XY= -38.4712 YY= 230.1790 ZY= 28.1659 XZ= 44.7461 YZ= 29.2452 ZZ= 248.9637 Eigenvalues: 196.7535 267.6751 326.2556 7 O Isotropic = 245.8248 Anisotropy = 84.1134 XX= 215.1203 YX= 1.1263 ZX= 23.7264 XY= -14.3372 YY= 225.2401 ZY= 1.9612 XZ= 16.9841 YZ= -0.7517 ZZ= 297.1142 Eigenvalues: 207.8609 227.7132 301.9004 8 O Isotropic = 250.2211 Anisotropy = 90.9015 XX= 209.2216 YX= 12.3617 ZX= 0.2294 XY= 29.7561 YY= 306.3640 ZY= -1.9932 XZ= -19.5664 YZ= 0.7222 ZZ= 235.0775 Eigenvalues: 202.1961 237.6450 310.8221 9 O Isotropic = 251.7399 Anisotropy = 83.3388 XX= 255.3759 YX= 26.2698 ZX= 25.9270 XY= 28.1168 YY= 237.3697 ZY= 24.2642 XZ= 18.1647 YZ= 41.5246 ZZ= 262.4740 Eigenvalues: 211.3154 236.6052 307.2990 10 O Isotropic = 260.7361 Anisotropy = 98.4532 XX= 241.8307 YX= -26.3731 ZX= 3.8781 XY= -19.9667 YY= 302.9580 ZY= -22.6027 XZ= 13.6580 YZ= -50.1106 ZZ= 237.4198 Eigenvalues: 221.1070 234.7298 326.3716 11 O Isotropic = 319.2885 Anisotropy = 67.7137 XX= 298.1686 YX= -17.7583 ZX= -3.0777 XY= -3.4103 YY= 309.6541 ZY= -31.2832 XZ= 20.8777 YZ= -18.8021 ZZ= 350.0426 Eigenvalues: 291.0308 302.4036 364.4309 12 O Isotropic = 328.2685 Anisotropy = 77.2486 XX= 310.5350 YX= 28.9457 ZX= -42.5433 XY= -7.6638 YY= 338.0025 ZY= -27.9174 XZ= -20.7469 YZ= -30.6240 ZZ= 336.2680 Eigenvalues: 287.7233 317.3146 379.7675 13 O Isotropic = 268.7220 Anisotropy = 78.8154 XX= 274.9404 YX= 18.0528 ZX= 44.3400 XY= 27.6394 YY= 309.7238 ZY= -34.9571 XZ= 27.2674 YZ= -9.2590 ZZ= 221.5018 Eigenvalues: 195.5804 289.3200 321.2656 14 O Isotropic = 206.6352 Anisotropy = 67.8628 XX= 206.0288 YX= 23.4727 ZX= 7.7786 XY= 24.4965 YY= 227.7331 ZY= 21.4858 XZ= -1.6565 YZ= 30.4455 ZZ= 186.1437 Eigenvalues: 171.5075 196.5210 251.8771 15 O Isotropic = 188.3819 Anisotropy = 61.9818 XX= 160.8955 YX= -18.9557 ZX= -0.6176 XY= -22.8429 YY= 178.8325 ZY= -12.6034 XZ= 11.3375 YZ= -10.3863 ZZ= 225.4176 Eigenvalues: 147.0759 188.3666 229.7031 16 O Isotropic = 194.2127 Anisotropy = 77.8012 XX= 173.0700 YX= -3.8314 ZX= -22.5174 XY= -8.8419 YY= 171.0470 ZY= -5.4508 XZ= -22.0257 YZ= -13.5133 ZZ= 238.5212 Eigenvalues: 159.2312 177.3268 246.0802 17 O Isotropic = 39.7078 Anisotropy = 423.4092 XX= 44.9897 YX= 182.0843 ZX= -75.1556 XY= 174.4504 YY= 204.1185 ZY= 0.8739 XZ= -39.1291 YZ= -1.5809 ZZ= -129.9847 Eigenvalues: -158.1146 -44.7425 321.9806 18 O Isotropic = -70.6205 Anisotropy = 611.4571 XX= -166.7242 YX= 337.9773 ZX= -11.6774 XY= 334.0073 YY= 112.0462 ZY= -12.9486 XZ= -43.4080 YZ= 8.3574 ZZ= -157.1834 Eigenvalues: -393.0826 -155.7964 337.0176 19 N Isotropic = 135.4455 Anisotropy = 105.6364 XX= 127.2338 YX= 53.0038 ZX= -1.5132 XY= 55.8109 YY= 168.0541 ZY= 9.6906 XZ= -26.6383 YZ= 17.7498 ZZ= 111.0486 Eigenvalues: 78.1011 122.3656 205.8697 20 N Isotropic = 127.6970 Anisotropy = 53.3131 XX= 133.9720 YX= 22.5452 ZX= 38.8385 XY= 20.4955 YY= 147.3977 ZY= -28.4347 XZ= 32.1034 YZ= -24.8594 ZZ= 101.7213 Eigenvalues: 64.8143 155.0377 163.2391 21 C Isotropic = 141.3377 Anisotropy = 59.4751 XX= 142.9688 YX= 30.3600 ZX= -11.4881 XY= 35.9179 YY= 148.5070 ZY= -1.3557 XZ= -16.0846 YZ= 0.3914 ZZ= 132.5373 Eigenvalues: 108.2784 134.7470 180.9877 22 C Isotropic = 112.0077 Anisotropy = 21.4445 XX= 115.1131 YX= 9.2921 ZX= 10.4904 XY= 6.0150 YY= 120.4013 ZY= -3.5341 XZ= 6.7898 YZ= -1.1332 ZZ= 100.5087 Eigenvalues: 95.2915 114.4276 126.3040 23 C Isotropic = 128.8107 Anisotropy = 48.5316 XX= 129.5594 YX= 11.4891 ZX= 23.1817 XY= -6.3713 YY= 125.7732 ZY= -29.9848 XZ= 17.9099 YZ= -21.8362 ZZ= 131.0995 Eigenvalues: 94.6769 130.5901 161.1651 24 C Isotropic = 138.5854 Anisotropy = 24.1736 XX= 128.8955 YX= -5.4311 ZX= -2.1025 XY= -1.2628 YY= 154.1390 ZY= 4.4370 XZ= 1.6555 YZ= -1.1404 ZZ= 132.7217 Eigenvalues: 128.4593 132.5958 154.7011 25 C Isotropic = 138.6386 Anisotropy = 44.1961 XX= 136.8324 YX= -4.0311 ZX= 21.3462 XY= -4.6584 YY= 155.7789 ZY= -13.0527 XZ= 24.1494 YZ= -17.0181 ZZ= 123.3046 Eigenvalues: 104.4799 143.3333 168.1027 26 C Isotropic = 73.7045 Anisotropy = 70.3536 XX= 52.8451 YX= 48.1206 ZX= 31.2934 XY= 45.8192 YY= 87.6647 ZY= -24.8540 XZ= 38.4350 YZ= -29.3047 ZZ= 80.6037 Eigenvalues: -3.0749 103.5815 120.6069 27 C Isotropic = 65.5739 Anisotropy = 86.4277 XX= 103.1190 YX= 12.6751 ZX= -26.8696 XY= 13.2314 YY= 114.5603 ZY= 11.6851 XZ= -12.6719 YZ= 2.1537 ZZ= -20.9576 Eigenvalues: -24.5961 98.1253 123.1923 28 C Isotropic = 78.0280 Anisotropy = 111.5498 XX= 108.2717 YX= 30.4070 ZX= 25.7395 XY= 32.0208 YY= 130.3017 ZY= -17.7439 XZ= 16.2795 YZ= -14.5392 ZZ= -4.4893 Eigenvalues: -11.6589 93.3485 152.3945 29 C Isotropic = 113.3355 Anisotropy = 93.3024 XX= 134.7089 YX= 27.3487 ZX= -14.5010 XY= 27.3321 YY= 157.1597 ZY= 7.2576 XZ= -10.7660 YZ= 3.8192 ZZ= 48.1381 Eigenvalues: 45.4918 118.9776 175.5371 30 H Isotropic = 25.4149 Anisotropy = 19.8715 XX= 32.2599 YX= -6.7351 ZX= -6.5009 XY= -6.7052 YY= 15.9968 ZY= 1.5487 XZ= -6.2586 YZ= 1.4798 ZZ= 27.9881 Eigenvalues: 13.5359 24.0463 38.6626 31 H Isotropic = 25.7832 Anisotropy = 20.3841 XX= 35.4253 YX= 3.4844 ZX= -8.4624 XY= 3.1658 YY= 23.2317 ZY= 2.4047 XZ= -8.7734 YZ= 2.1371 ZZ= 18.6926 Eigenvalues: 13.8063 24.1707 39.3726 32 H Isotropic = 28.3056 Anisotropy = 18.4796 XX= 22.7587 YX= -3.7464 ZX= -1.2785 XY= -3.4794 YY= 34.6863 ZY= 7.7789 XZ= -1.3292 YZ= 8.1880 ZZ= 27.4718 Eigenvalues: 21.2831 23.0084 40.6253 33 H Isotropic = 26.2741 Anisotropy = 17.4813 XX= 27.9852 YX= -6.8812 ZX= 1.1573 XY= -6.5366 YY= 31.9010 ZY= 5.9830 XZ= 1.1873 YZ= 6.2369 ZZ= 18.9360 Eigenvalues: 15.3412 25.5527 37.9283 34 H Isotropic = 29.4087 Anisotropy = 17.5888 XX= 26.7016 YX= -6.5030 ZX= 8.6152 XY= -8.4473 YY= 30.9666 ZY= 0.1274 XZ= 9.1289 YZ= -2.2963 ZZ= 30.5579 Eigenvalues: 17.3665 29.7250 41.1346 35 H Isotropic = 31.9126 Anisotropy = 23.1050 XX= 26.1168 YX= 2.7572 ZX= -5.4922 XY= 1.4644 YY= 32.1726 ZY= -11.1647 XZ= -3.2588 YZ= -11.1042 ZZ= 37.4484 Eigenvalues: 22.8763 25.5455 47.3159 36 H Isotropic = 25.8985 Anisotropy = 8.4739 XX= 25.7979 YX= -2.5713 ZX= -2.3846 XY= -2.7400 YY= 23.1974 ZY= 2.0440 XZ= -2.9606 YZ= 2.2509 ZZ= 28.7000 Eigenvalues: 21.5091 24.6385 31.5477 37 H Isotropic = 27.3337 Anisotropy = 6.3515 XX= 28.2126 YX= 5.2098 ZX= 0.5814 XY= 3.7851 YY= 25.4452 ZY= -2.5844 XZ= 1.7067 YZ= -1.5186 ZZ= 28.3433 Eigenvalues: 21.3466 29.0864 31.5680 38 H Isotropic = 27.3280 Anisotropy = 8.1997 XX= 31.6967 YX= -0.1906 ZX= -2.3930 XY= 2.3912 YY= 26.0238 ZY= 2.5501 XZ= -3.7255 YZ= 3.2220 ZZ= 24.2635 Eigenvalues: 21.1925 27.9971 32.7945 39 H Isotropic = 27.0289 Anisotropy = 6.4465 XX= 25.8409 YX= -1.2910 ZX= 1.7475 XY= -1.7572 YY= 24.6897 ZY= 1.7999 XZ= 1.7546 YZ= 1.4663 ZZ= 30.5560 Eigenvalues: 22.9140 26.8461 31.3265 40 H Isotropic = 27.6452 Anisotropy = 8.3290 XX= 33.0461 YX= 1.1407 ZX= -0.5099 XY= 0.9224 YY= 26.1700 ZY= 1.3596 XZ= 0.2296 YZ= -0.3055 ZZ= 23.7196 Eigenvalues: 23.5980 26.1399 33.1979 41 H Isotropic = 28.1278 Anisotropy = 7.3576 XX= 32.2387 YX= 1.6294 ZX= -2.3395 XY= -0.7796 YY= 28.3393 ZY= -0.6288 XZ= -2.8219 YZ= -0.4877 ZZ= 23.8053 Eigenvalues: 23.0444 28.3060 33.0329 42 H Isotropic = 27.3018 Anisotropy = 5.3256 XX= 27.7541 YX= -2.7403 ZX= -3.3227 XY= -2.5914 YY= 26.0905 ZY= 0.5936 XZ= -1.2229 YZ= -1.1741 ZZ= 28.0607 Eigenvalues: 23.5200 27.5332 30.8521 43 H Isotropic = 24.8076 Anisotropy = 6.4718 XX= 25.1031 YX= -2.1878 ZX= 1.9646 XY= -2.1332 YY= 22.5670 ZY= -1.0337 XZ= 2.6418 YZ= -1.2485 ZZ= 26.7528 Eigenvalues: 21.3241 23.9766 29.1221 44 H Isotropic = 26.2965 Anisotropy = 4.2243 XX= 26.6565 YX= -1.7933 ZX= 0.9780 XY= -1.7253 YY= 24.6265 ZY= -0.4298 XZ= 1.6441 YZ= -0.9175 ZZ= 27.6067 Eigenvalues: 23.6089 26.1681 29.1127 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.98360 -76.97272 -76.95124 -19.20052 -19.19691 Alpha occ. eigenvalues -- -19.19401 -19.18038 -19.17827 -19.17360 -19.15935 Alpha occ. eigenvalues -- -19.15684 -19.14728 -19.13033 -19.11931 -19.11777 Alpha occ. eigenvalues -- -19.11474 -19.10193 -19.09141 -14.41092 -14.38453 Alpha occ. eigenvalues -- -10.34505 -10.30281 -10.29465 -10.26658 -10.25667 Alpha occ. eigenvalues -- -10.25577 -10.25114 -10.24835 -10.20165 -6.77449 Alpha occ. eigenvalues -- -6.76536 -6.74292 -4.90820 -4.90677 -4.90571 Alpha occ. eigenvalues -- -4.89869 -4.89746 -4.89649 -4.87628 -4.87502 Alpha occ. eigenvalues -- -4.87407 -1.18537 -1.15623 -1.13766 -1.13184 Alpha occ. eigenvalues -- -1.11558 -1.10063 -1.09586 -1.09330 -1.08997 Alpha occ. eigenvalues -- -1.08702 -1.07567 -1.05403 -1.04242 -1.02993 Alpha occ. eigenvalues -- -1.02784 -1.00790 -0.96994 -0.84571 -0.82871 Alpha occ. eigenvalues -- -0.80142 -0.75162 -0.72674 -0.71659 -0.69225 Alpha occ. eigenvalues -- -0.68044 -0.65142 -0.64680 -0.62201 -0.61155 Alpha occ. eigenvalues -- -0.60995 -0.58750 -0.58183 -0.57199 -0.56756 Alpha occ. eigenvalues -- -0.54950 -0.54643 -0.53451 -0.53150 -0.51911 Alpha occ. eigenvalues -- -0.51524 -0.51208 -0.50516 -0.49632 -0.48518 Alpha occ. eigenvalues -- -0.48330 -0.47849 -0.46994 -0.46504 -0.46397 Alpha occ. eigenvalues -- -0.45913 -0.44880 -0.43722 -0.43105 -0.42811 Alpha occ. eigenvalues -- -0.42575 -0.42307 -0.42264 -0.41358 -0.40662 Alpha occ. eigenvalues -- -0.39634 -0.39126 -0.38764 -0.38532 -0.38275 Alpha occ. eigenvalues -- -0.38148 -0.37433 -0.36262 -0.35893 -0.35392 Alpha occ. eigenvalues -- -0.35228 -0.34749 -0.34305 -0.34121 -0.33123 Alpha occ. eigenvalues -- -0.31809 -0.31511 -0.31194 -0.30628 -0.29773 Alpha occ. eigenvalues -- -0.28742 -0.28003 -0.27366 -0.25859 Alpha virt. eigenvalues -- -0.03369 0.01165 0.02283 0.05738 0.06267 Alpha virt. eigenvalues -- 0.07247 0.07769 0.08796 0.09416 0.10973 Alpha virt. eigenvalues -- 0.11358 0.11727 0.12263 0.12504 0.13180 Alpha virt. eigenvalues -- 0.13313 0.13490 0.14345 0.14750 0.15180 Alpha virt. eigenvalues -- 0.15717 0.16305 0.16660 0.17872 0.18198 Alpha virt. eigenvalues -- 0.18667 0.19437 0.20287 0.20902 0.21337 Alpha virt. eigenvalues -- 0.21736 0.22654 0.23380 0.23772 0.24646 Alpha virt. eigenvalues -- 0.25348 0.25938 0.26959 0.28853 0.29723 Alpha virt. eigenvalues -- 0.30774 0.31745 0.34902 0.35450 0.37618 Alpha virt. eigenvalues -- 0.39519 0.41785 0.42956 0.43482 0.45050 Alpha virt. eigenvalues -- 0.45762 0.47588 0.48756 0.49379 0.51504 Alpha virt. eigenvalues -- 0.52731 0.52912 0.54221 0.55855 0.57583 Alpha virt. eigenvalues -- 0.61715 0.62250 0.64837 0.65286 0.65910 Alpha virt. eigenvalues -- 0.66475 0.66812 0.69685 0.70079 0.70693 Alpha virt. eigenvalues -- 0.72474 0.72844 0.74372 0.75347 0.76427 Alpha virt. eigenvalues -- 0.77371 0.77852 0.78295 0.78834 0.79442 Alpha virt. eigenvalues -- 0.81130 0.82825 0.83418 0.85016 0.86835 Alpha virt. eigenvalues -- 0.88143 0.89077 0.89328 0.90530 0.90847 Alpha virt. eigenvalues -- 0.92005 0.92879 0.94644 0.96905 0.97832 Alpha virt. eigenvalues -- 0.98028 0.98942 0.99652 1.00366 1.01819 Alpha virt. eigenvalues -- 1.02757 1.02930 1.03991 1.04847 1.05254 Alpha virt. eigenvalues -- 1.06183 1.07700 1.08370 1.08934 1.09856 Alpha virt. eigenvalues -- 1.11200 1.11570 1.12055 1.14314 1.15824 Alpha virt. eigenvalues -- 1.18741 1.22277 1.22923 1.26672 1.32376 Alpha virt. eigenvalues -- 1.38100 1.41709 1.42677 1.43525 1.45145 Alpha virt. eigenvalues -- 1.45780 1.47005 1.47906 1.48542 1.49837 Alpha virt. eigenvalues -- 1.50531 1.51189 1.52362 1.53456 1.54716 Alpha virt. eigenvalues -- 1.55599 1.56603 1.57510 1.57692 1.58087 Alpha virt. eigenvalues -- 1.58553 1.59439 1.59888 1.60207 1.60916 Alpha virt. eigenvalues -- 1.61329 1.62765 1.63101 1.64595 1.64830 Alpha virt. eigenvalues -- 1.65427 1.66230 1.67650 1.69671 1.70421 Alpha virt. eigenvalues -- 1.70805 1.72010 1.72082 1.72265 1.73205 Alpha virt. eigenvalues -- 1.74384 1.75858 1.77692 1.78206 1.80418 Alpha virt. eigenvalues -- 1.80829 1.83880 1.86214 1.90274 1.92394 Alpha virt. eigenvalues -- 1.94029 1.96987 1.98705 2.01154 2.02571 Alpha virt. eigenvalues -- 2.02857 2.04153 2.06831 2.07464 2.07805 Alpha virt. eigenvalues -- 2.08172 2.09583 2.10044 2.11972 2.13467 Alpha virt. eigenvalues -- 2.14958 2.17868 2.18127 2.19294 2.20781 Alpha virt. eigenvalues -- 2.22812 2.24093 2.25734 2.26501 2.28129 Alpha virt. eigenvalues -- 2.30594 2.32148 2.37380 2.39820 2.42647 Alpha virt. eigenvalues -- 2.43686 2.45107 2.47229 2.49872 2.53350 Alpha virt. eigenvalues -- 2.59796 2.61610 2.62789 2.63208 2.64710 Alpha virt. eigenvalues -- 2.66216 2.70339 2.70947 2.72085 2.73581 Alpha virt. eigenvalues -- 2.75165 2.75809 2.77115 2.79465 2.80744 Alpha virt. eigenvalues -- 2.81395 2.81638 2.84213 2.86027 2.88078 Alpha virt. eigenvalues -- 2.89804 3.01828 3.03925 3.05262 3.07761 Alpha virt. eigenvalues -- 3.12953 3.18176 3.21839 3.25821 3.27105 Alpha virt. eigenvalues -- 3.29921 3.36889 3.38401 3.42112 3.46417 Alpha virt. eigenvalues -- 3.50595 3.61257 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.252629 2 P 1.235005 3 P 1.205153 4 O -0.608553 5 O -0.605397 6 O -0.541280 7 O -0.485925 8 O -0.506137 9 O -0.488469 10 O -0.466556 11 O -0.487220 12 O -0.466057 13 O -0.511485 14 O -0.568410 15 O -0.475860 16 O -0.530125 17 O -0.530138 18 O -0.499644 19 N -0.838174 20 N -0.762484 21 C -0.040328 22 C 0.341867 23 C 0.067803 24 C 0.036383 25 C -0.009349 26 C 1.000393 27 C 0.679425 28 C 0.240263 29 C -0.281373 30 H 0.313744 31 H 0.306580 32 H 0.314117 33 H 0.311626 34 H 0.261855 35 H 0.275712 36 H 0.290803 37 H 0.183525 38 H 0.211277 39 H 0.203948 40 H 0.205893 41 H 0.168563 42 H 0.204816 43 H 0.207357 44 H 0.184229 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.252629 2 P 1.235005 3 P 1.205153 4 O -0.608553 5 O -0.605397 6 O -0.541280 7 O -0.172181 8 O -0.199557 9 O -0.176843 10 O -0.152439 11 O -0.225365 12 O -0.190346 13 O -0.511485 14 O -0.568410 15 O -0.475860 16 O -0.530125 17 O -0.530138 18 O -0.499644 19 N -0.838174 20 N -0.471681 21 C 0.354474 22 C 0.545815 23 C 0.273695 24 C 0.204946 25 C 0.195467 26 C 1.000393 27 C 0.679425 28 C 0.447619 29 C -0.097144 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 19810.2936 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9619 Y= 5.1989 Z= 0.6855 Tot= 5.3314 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C9H15N2O15P3\MILO\23-Oct-2006\0 \\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\UTP_3375\\0,1\P,0 ,-1.3265779008,1.1700314001,3.0694305351\P,0,-0.0255084437,-1.18260271 14,2.033485297\P,0,-3.8261846933,1.7590957248,4.086753806\O,0,-0.69262 03609,0.3679783023,1.8581150591\O,0,-2.9439474141,0.9959748182,2.91430 34728\O,0,0.989394388,-1.2125871457,0.8164848942\O,0,-1.0393479972,2.6 820054973,2.6894147253\O,0,0.9712613378,-0.9911264624,3.2569575264\O,0 ,-3.6379645564,0.8403928343,5.3663509419\O,0,-5.3368215626,1.457234016 3,3.6916754469\O,0,-1.065440176,0.1873154552,-4.0992091818\O,0,-1.7007 601531,-1.9299562594,-2.6720855203\O,0,1.2071028826,-0.0662512633,-1.8 626255866\O,0,-0.9013343344,0.6802747241,4.4198396813\O,0,-1.082520262 8,-2.207136816,2.0841155805\O,0,-3.4135703414,3.187495037,4.1384138154 \O,0,2.4927410648,-2.2450756903,-3.4897250821\O,0,6.3310939699,-0.3828 806356,-5.1276006805\N,0,2.5086306935,0.0377005501,-3.8220473532\N,0,4 .3856657724,-1.2621858582,-4.3076930497\C,0,0.6596879135,-1.9083944145 ,-0.4142835517\C,0,1.1645043562,0.2040244612,-3.2506250262\C,0,0.15302 60134,-0.9496043565,-1.4744809143\C,0,0.0425474791,-0.6616257886,-3.86 8985287\C,0,-0.2975895476,-1.6792320673,-2.7516730183\C,0,3.088454798, -1.235595484,-3.8412123316\C,0,5.1928929637,-0.1842171564,-4.740513357 7\C,0,3.235622735,1.1512141554,-4.2024726231\C,0,4.5058462827,1.095424 5419,-4.6544491712\H,0,-1.6976046519,3.2614637855,3.1482443039\H,0,0.5 135135803,-0.5524761005,4.0133121876\H,0,-5.7493179512,2.2293870837,3. 2683372511\H,0,-2.6877131123,0.6013135353,5.4704743299\H,0,-1.84479162 96,-0.3135029475,-3.7884545125\H,0,-1.8977045811,-2.738952656,-3.16828 18829\H,0,4.8151098421,-2.1806729238,-4.3334431968\H,0,-0.0947840843,- 2.6739927653,-0.2111083267\H,0,1.590509838,-2.3709597432,-0.7473388226 \H,0,0.9022457575,1.2522730973,-3.4230956771\H,0,-0.695429958,-0.36876 27587,-1.0863316543\H,0,0.366569808,-1.1480916426,-4.7973295803\H,0,0. 2657943027,-2.6018361332,-2.896915886\H,0,2.6990458871,2.0897261203,-4 .1163018509\H,0,5.0404574193,1.9874003619,-4.9518574861\\Version=IA64L -G03RevC.02\State=1-A\HF=-2598.7048222\RMSD=9.607e-09\Dipole=-1.827732 7,0.3539024,-0.9663057\PG=C01 [X(C9H15N2O15P3)]\\@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 2 minutes 40.4 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Mon Oct 23 00:14:39 2006.