Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-22918.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 22919. 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 24-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) --------------------------------- --------------------- 2_deoxyguanosine_3624 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.4719 2.5045 2.9659 O 0.8859 3.6058 -1.3316 O 0.7061 0.8889 0.8705 O 0.2419 -5.3265 -0.1868 N -3.0124 -2.3059 -0.0745 N 1.4625 -0.9932 -0.3025 N -0.9162 -1.59 -0.3288 N -1.3496 -3.8074 -0.1245 N 2.2143 -3.1098 -0.2472 C -0.7623 2.7098 1.5874 C 1.4446 0.4419 -0.2725 C 0.4244 2.2813 0.6941 C 0.206 2.4565 -0.8295 C 0.7459 1.1514 -1.4511 C -1.7685 -2.5809 -0.1813 C 0.4026 -1.821 -0.3108 C -0.0775 -4.1476 -0.1959 C 0.8755 -3.1345 -0.2557 C 2.5449 -1.8046 -0.2726 H -1.2814 2.788 3.4415 H 0.4974 4.3658 -0.8496 H -3.3086 -1.4294 -0.2157 H -3.6264 -2.9707 0.1602 H -1.2316 -0.7169 -0.4387 H -0.9806 3.7693 1.4383 H -1.6551 2.1325 1.3386 H 2.4706 0.8239 -0.193 H 1.3072 2.8454 1.0168 H -0.8533 2.5722 -1.0789 H 1.4378 1.3244 -2.2789 H -0.0864 0.5593 -1.8392 H 3.5144 -1.4823 -0.254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.4236 estimate D2E/DX2 ! ! R2 R(1,20) 0.9807 estimate D2E/DX2 ! ! R3 R(2,13) 1.4266 estimate D2E/DX2 ! ! R4 R(2,21) 0.9802 estimate D2E/DX2 ! ! R5 R(3,11) 1.4324 estimate D2E/DX2 ! ! R6 R(3,12) 1.4315 estimate D2E/DX2 ! ! R7 R(4,17) 1.2214 estimate D2E/DX2 ! ! R8 R(5,15) 1.2784 estimate D2E/DX2 ! ! R9 R(5,22) 0.9359 estimate D2E/DX2 ! ! R10 R(5,23) 0.9349 estimate D2E/DX2 ! ! R11 R(6,11) 1.4355 estimate D2E/DX2 ! ! R12 R(6,16) 1.3449 estimate D2E/DX2 ! ! R13 R(6,19) 1.3531 estimate D2E/DX2 ! ! R14 R(7,15) 1.3153 estimate D2E/DX2 ! ! R15 R(7,16) 1.339 estimate D2E/DX2 ! ! R16 R(7,24) 0.9348 estimate D2E/DX2 ! ! R17 R(8,15) 1.2973 estimate D2E/DX2 ! ! R18 R(8,17) 1.3187 estimate D2E/DX2 ! ! R19 R(9,18) 1.3391 estimate D2E/DX2 ! ! R20 R(9,19) 1.3467 estimate D2E/DX2 ! ! R21 R(10,12) 1.5459 estimate D2E/DX2 ! ! R22 R(10,25) 1.092 estimate D2E/DX2 ! ! R23 R(10,26) 1.0919 estimate D2E/DX2 ! ! R24 R(11,14) 1.5429 estimate D2E/DX2 ! ! R25 R(11,27) 1.0977 estimate D2E/DX2 ! ! R26 R(12,13) 1.5491 estimate D2E/DX2 ! ! R27 R(12,28) 1.0962 estimate D2E/DX2 ! ! R28 R(13,14) 1.5431 estimate D2E/DX2 ! ! R29 R(13,29) 1.0944 estimate D2E/DX2 ! ! R30 R(14,30) 1.0927 estimate D2E/DX2 ! ! R31 R(14,31) 1.0927 estimate D2E/DX2 ! ! R32 R(16,18) 1.3971 estimate D2E/DX2 ! ! R33 R(17,18) 1.3922 estimate D2E/DX2 ! ! R34 R(19,32) 1.0218 estimate D2E/DX2 ! ! A1 A(10,1,20) 105.041 estimate D2E/DX2 ! ! A2 A(13,2,21) 105.2281 estimate D2E/DX2 ! ! A3 A(11,3,12) 107.8588 estimate D2E/DX2 ! ! A4 A(15,5,22) 119.7882 estimate D2E/DX2 ! ! A5 A(15,5,23) 120.4666 estimate D2E/DX2 ! ! A6 A(22,5,23) 119.7342 estimate D2E/DX2 ! ! A7 A(11,6,16) 127.2748 estimate D2E/DX2 ! ! A8 A(11,6,19) 127.5172 estimate D2E/DX2 ! ! A9 A(16,6,19) 105.1572 estimate D2E/DX2 ! ! A10 A(15,7,16) 120.4464 estimate D2E/DX2 ! ! A11 A(15,7,24) 119.88 estimate D2E/DX2 ! ! A12 A(16,7,24) 119.6709 estimate D2E/DX2 ! ! A13 A(15,8,17) 123.5733 estimate D2E/DX2 ! ! A14 A(18,9,19) 105.2605 estimate D2E/DX2 ! ! A15 A(1,10,12) 111.2825 estimate D2E/DX2 ! ! A16 A(1,10,25) 108.2346 estimate D2E/DX2 ! ! A17 A(1,10,26) 108.1302 estimate D2E/DX2 ! ! A18 A(12,10,25) 110.0901 estimate D2E/DX2 ! ! A19 A(12,10,26) 110.4532 estimate D2E/DX2 ! ! A20 A(25,10,26) 108.5668 estimate D2E/DX2 ! ! A21 A(3,11,6) 109.5778 estimate D2E/DX2 ! ! A22 A(3,11,14) 103.4488 estimate D2E/DX2 ! ! A23 A(3,11,27) 108.3919 estimate D2E/DX2 ! ! A24 A(6,11,14) 116.7041 estimate D2E/DX2 ! ! A25 A(6,11,27) 109.7404 estimate D2E/DX2 ! ! A26 A(14,11,27) 108.5759 estimate D2E/DX2 ! ! A27 A(3,12,10) 110.4543 estimate D2E/DX2 ! ! A28 A(3,12,13) 105.0075 estimate D2E/DX2 ! ! A29 A(3,12,28) 107.8051 estimate D2E/DX2 ! ! A30 A(10,12,13) 115.3886 estimate D2E/DX2 ! ! A31 A(10,12,28) 107.7853 estimate D2E/DX2 ! ! A32 A(13,12,28) 110.1737 estimate D2E/DX2 ! ! A33 A(2,13,12) 111.7202 estimate D2E/DX2 ! ! A34 A(2,13,14) 111.8905 estimate D2E/DX2 ! ! A35 A(2,13,29) 107.2128 estimate D2E/DX2 ! ! A36 A(12,13,14) 104.5491 estimate D2E/DX2 ! ! A37 A(12,13,29) 111.8732 estimate D2E/DX2 ! ! A38 A(14,13,29) 109.6501 estimate D2E/DX2 ! ! A39 A(11,14,13) 103.8657 estimate D2E/DX2 ! ! A40 A(11,14,30) 111.393 estimate D2E/DX2 ! ! A41 A(11,14,31) 111.5348 estimate D2E/DX2 ! ! A42 A(13,14,30) 113.1303 estimate D2E/DX2 ! ! A43 A(13,14,31) 109.565 estimate D2E/DX2 ! ! A44 A(30,14,31) 107.4001 estimate D2E/DX2 ! ! A45 A(5,15,7) 118.5421 estimate D2E/DX2 ! ! A46 A(5,15,8) 120.9238 estimate D2E/DX2 ! ! A47 A(7,15,8) 120.525 estimate D2E/DX2 ! ! A48 A(6,16,7) 132.0752 estimate D2E/DX2 ! ! A49 A(6,16,18) 108.1603 estimate D2E/DX2 ! ! A50 A(7,16,18) 119.7421 estimate D2E/DX2 ! ! A51 A(4,17,8) 120.0552 estimate D2E/DX2 ! ! A52 A(4,17,18) 121.5797 estimate D2E/DX2 ! ! A53 A(8,17,18) 118.3545 estimate D2E/DX2 ! ! A54 A(9,18,16) 108.7431 estimate D2E/DX2 ! ! A55 A(9,18,17) 134.2315 estimate D2E/DX2 ! ! A56 A(16,18,17) 117.0098 estimate D2E/DX2 ! ! A57 A(6,19,9) 112.6584 estimate D2E/DX2 ! ! A58 A(6,19,32) 124.7666 estimate D2E/DX2 ! ! A59 A(9,19,32) 122.5667 estimate D2E/DX2 ! ! D1 D(20,1,10,12) -179.0377 estimate D2E/DX2 ! ! D2 D(20,1,10,25) 59.8671 estimate D2E/DX2 ! ! D3 D(20,1,10,26) -57.5608 estimate D2E/DX2 ! ! D4 D(21,2,13,12) -60.8034 estimate D2E/DX2 ! ! D5 D(21,2,13,14) -177.6422 estimate D2E/DX2 ! ! D6 D(21,2,13,29) 62.1011 estimate D2E/DX2 ! ! D7 D(12,3,11,6) -165.8297 estimate D2E/DX2 ! ! D8 D(12,3,11,14) -40.6984 estimate D2E/DX2 ! ! D9 D(12,3,11,27) 74.4323 estimate D2E/DX2 ! ! D10 D(11,3,12,10) 159.6652 estimate D2E/DX2 ! ! D11 D(11,3,12,13) 34.6525 estimate D2E/DX2 ! ! D12 D(11,3,12,28) -82.8061 estimate D2E/DX2 ! ! D13 D(22,5,15,7) 8.1198 estimate D2E/DX2 ! ! D14 D(22,5,15,8) -172.9697 estimate D2E/DX2 ! ! D15 D(23,5,15,7) -170.671 estimate D2E/DX2 ! ! D16 D(23,5,15,8) 8.2395 estimate D2E/DX2 ! ! D17 D(16,6,11,3) 56.6416 estimate D2E/DX2 ! ! D18 D(16,6,11,14) -60.4377 estimate D2E/DX2 ! ! D19 D(16,6,11,27) 175.5498 estimate D2E/DX2 ! ! D20 D(19,6,11,3) -120.3744 estimate D2E/DX2 ! ! D21 D(19,6,11,14) 122.5463 estimate D2E/DX2 ! ! D22 D(19,6,11,27) -1.4662 estimate D2E/DX2 ! ! D23 D(11,6,16,7) 1.9542 estimate D2E/DX2 ! ! D24 D(11,6,16,18) -176.2693 estimate D2E/DX2 ! ! D25 D(19,6,16,7) 179.5024 estimate D2E/DX2 ! ! D26 D(19,6,16,18) 1.2789 estimate D2E/DX2 ! ! D27 D(11,6,19,9) 176.8742 estimate D2E/DX2 ! ! D28 D(11,6,19,32) -2.0923 estimate D2E/DX2 ! ! D29 D(16,6,19,9) -0.6661 estimate D2E/DX2 ! ! D30 D(16,6,19,32) -179.6326 estimate D2E/DX2 ! ! D31 D(16,7,15,5) 173.3281 estimate D2E/DX2 ! ! D32 D(16,7,15,8) -5.5869 estimate D2E/DX2 ! ! D33 D(24,7,15,5) -6.0733 estimate D2E/DX2 ! ! D34 D(24,7,15,8) 175.0117 estimate D2E/DX2 ! ! D35 D(15,7,16,6) -172.2873 estimate D2E/DX2 ! ! D36 D(15,7,16,18) 5.7685 estimate D2E/DX2 ! ! D37 D(24,7,16,6) 7.1153 estimate D2E/DX2 ! ! D38 D(24,7,16,18) -174.8288 estimate D2E/DX2 ! ! D39 D(17,8,15,5) -178.2939 estimate D2E/DX2 ! ! D40 D(17,8,15,7) 0.595 estimate D2E/DX2 ! ! D41 D(15,8,17,4) -177.2082 estimate D2E/DX2 ! ! D42 D(15,8,17,18) 3.9597 estimate D2E/DX2 ! ! D43 D(19,9,18,16) 1.0439 estimate D2E/DX2 ! ! D44 D(19,9,18,17) -177.4278 estimate D2E/DX2 ! ! D45 D(18,9,19,6) -0.2491 estimate D2E/DX2 ! ! D46 D(18,9,19,32) 178.7435 estimate D2E/DX2 ! ! D47 D(1,10,12,3) 60.7517 estimate D2E/DX2 ! ! D48 D(1,10,12,13) 179.6285 estimate D2E/DX2 ! ! D49 D(1,10,12,28) -56.7891 estimate D2E/DX2 ! ! D50 D(25,10,12,3) -179.2457 estimate D2E/DX2 ! ! D51 D(25,10,12,13) -60.3689 estimate D2E/DX2 ! ! D52 D(25,10,12,28) 63.2135 estimate D2E/DX2 ! ! D53 D(26,10,12,3) -59.3608 estimate D2E/DX2 ! ! D54 D(26,10,12,13) 59.516 estimate D2E/DX2 ! ! D55 D(26,10,12,28) -176.9016 estimate D2E/DX2 ! ! D56 D(3,11,14,13) 29.5375 estimate D2E/DX2 ! ! D57 D(3,11,14,30) 151.6278 estimate D2E/DX2 ! ! D58 D(3,11,14,31) -88.3812 estimate D2E/DX2 ! ! D59 D(6,11,14,13) 149.9328 estimate D2E/DX2 ! ! D60 D(6,11,14,30) -87.9769 estimate D2E/DX2 ! ! D61 D(6,11,14,31) 32.0142 estimate D2E/DX2 ! ! D62 D(27,11,14,13) -85.4618 estimate D2E/DX2 ! ! D63 D(27,11,14,30) 36.6285 estimate D2E/DX2 ! ! D64 D(27,11,14,31) 156.6196 estimate D2E/DX2 ! ! D65 D(3,12,13,2) -135.2581 estimate D2E/DX2 ! ! D66 D(3,12,13,14) -14.0592 estimate D2E/DX2 ! ! D67 D(3,12,13,29) 104.532 estimate D2E/DX2 ! ! D68 D(10,12,13,2) 102.891 estimate D2E/DX2 ! ! D69 D(10,12,13,14) -135.9102 estimate D2E/DX2 ! ! D70 D(10,12,13,29) -17.319 estimate D2E/DX2 ! ! D71 D(28,12,13,2) -19.424 estimate D2E/DX2 ! ! D72 D(28,12,13,14) 101.7749 estimate D2E/DX2 ! ! D73 D(28,12,13,29) -139.6339 estimate D2E/DX2 ! ! D74 D(2,13,14,11) 111.7711 estimate D2E/DX2 ! ! D75 D(2,13,14,30) -9.1591 estimate D2E/DX2 ! ! D76 D(2,13,14,31) -128.9555 estimate D2E/DX2 ! ! D77 D(12,13,14,11) -9.315 estimate D2E/DX2 ! ! D78 D(12,13,14,30) -130.2452 estimate D2E/DX2 ! ! D79 D(12,13,14,31) 109.9583 estimate D2E/DX2 ! ! D80 D(29,13,14,11) -129.4056 estimate D2E/DX2 ! ! D81 D(29,13,14,30) 109.6642 estimate D2E/DX2 ! ! D82 D(29,13,14,31) -10.1323 estimate D2E/DX2 ! ! D83 D(6,16,18,9) -1.4973 estimate D2E/DX2 ! ! D84 D(6,16,18,17) 177.2737 estimate D2E/DX2 ! ! D85 D(7,16,18,9) -179.9787 estimate D2E/DX2 ! ! D86 D(7,16,18,17) -1.2077 estimate D2E/DX2 ! ! D87 D(4,17,18,9) -3.9203 estimate D2E/DX2 ! ! D88 D(4,17,18,16) 177.7042 estimate D2E/DX2 ! ! D89 D(8,17,18,9) 174.8931 estimate D2E/DX2 ! ! D90 D(8,17,18,16) -3.4825 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 192 maximum allowed number of steps= 192. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.639503 0.000000 3 O 2.896299 3.501874 0.000000 4 O 8.471929 9.028360 6.321753 0.000000 5 N 6.232024 7.192026 4.992696 4.441520 0.000000 6 N 5.163163 4.747875 2.343154 4.503414 4.669036 7 N 5.274219 5.590126 3.196111 3.914434 2.229627 8 N 7.082444 7.836459 5.222180 2.201004 2.240961 9 N 7.004288 6.931079 4.417411 2.967789 5.290980 10 C 1.423637 3.469862 2.446594 8.290858 5.743005 11 C 4.291215 3.382913 1.432355 5.893070 5.239700 12 C 2.452396 2.463888 1.431520 7.660804 5.783143 13 C 3.855764 1.426625 2.365897 7.809574 5.797291 14 C 4.777427 2.461292 2.336732 6.619340 5.288929 15 C 6.119423 6.829662 4.389697 3.402948 1.278405 16 C 5.496496 5.543083 2.971723 3.511372 3.457339 17 C 7.375837 7.895136 5.207453 1.221435 3.467021 18 C 6.632685 6.825636 4.181479 2.282775 3.979344 19 C 6.177160 5.757273 3.455836 4.208913 5.583380 20 H 0.980744 5.305513 3.763878 9.018321 6.427008 21 H 4.354540 0.980233 3.884731 9.718295 7.578328 22 H 5.800432 6.647729 4.761529 5.272027 0.935908 23 H 6.913801 8.113980 5.845647 4.542461 0.934901 24 H 4.748248 4.895591 2.836773 4.845933 2.414293 25 H 2.047451 3.344084 3.385861 9.320356 6.582160 26 H 2.046082 3.969542 2.709414 7.846154 4.851650 27 H 4.632642 3.398036 2.061242 6.541755 6.314505 28 H 2.660902 2.504133 2.051979 8.328473 6.810710 29 H 4.063306 2.038873 3.010878 8.024012 5.428295 30 H 5.705043 2.531157 3.262478 7.074004 6.151645 31 H 5.198211 3.237929 2.842387 6.122160 4.459262 32 H 6.492528 5.827435 3.843649 5.048925 6.581007 6 7 8 9 10 6 N 0.000000 7 N 2.452565 0.000000 8 N 3.982375 2.268576 0.000000 9 N 2.246833 3.480874 3.633605 0.000000 10 C 4.715259 4.709967 6.763832 6.789230 0.000000 11 C 1.435525 3.115311 5.087829 3.634233 3.670559 12 C 3.576760 4.222617 6.394486 5.757929 1.545915 13 C 3.709036 4.228971 6.492562 5.946094 2.615946 14 C 2.536160 3.396676 5.544428 4.665126 3.733063 15 C 3.602061 1.315315 1.297307 4.018305 5.668531 16 C 1.344883 1.338999 2.655315 2.224254 5.048594 17 C 3.511866 2.694884 1.318739 2.516348 7.118500 18 C 2.220794 2.366646 2.328321 1.339055 6.343126 19 C 1.353090 3.468202 4.381811 1.346658 5.897201 20 H 5.986986 5.789250 7.498020 7.785273 1.926984 21 H 5.472624 6.143375 8.410611 7.693843 3.204395 22 H 4.791785 2.400450 3.082350 5.772968 5.183415 23 H 5.479188 3.080688 2.442323 5.856543 6.519820 24 H 2.711654 0.934804 3.108671 4.199627 4.008441 25 H 5.628546 5.643482 7.744991 7.769834 1.091983 26 H 4.709845 4.145263 6.125064 6.705873 1.091911 27 H 2.080891 4.161222 6.003962 3.942413 4.144645 28 H 4.061960 5.140712 7.254026 6.155074 2.151000 29 H 4.321782 4.229718 6.469659 6.510531 2.671399 30 H 3.045987 4.223498 6.224661 4.938916 4.659190 31 H 2.677834 2.754881 4.858389 4.614107 4.101595 32 H 2.109944 4.432540 5.392713 2.083042 6.265351 11 12 13 14 15 11 C 0.000000 12 C 2.314847 0.000000 13 C 2.429607 1.549113 0.000000 14 C 1.542942 2.445796 1.543102 0.000000 15 C 4.412443 5.405194 5.449240 4.675966 0.000000 16 C 2.491575 4.223644 4.313317 3.202078 2.303887 17 C 4.835925 6.509590 6.640479 5.507533 2.305264 18 C 3.621435 5.516929 5.660102 4.451372 2.702359 19 C 2.501484 4.703787 4.892603 3.655571 4.383651 20 H 5.170015 3.273332 4.534721 5.543098 6.495155 21 H 4.077649 2.594895 1.931514 3.279622 7.337409 22 H 5.108610 5.341565 5.275356 4.962430 1.923290 23 H 6.127651 6.654137 6.717239 6.221335 1.928823 24 H 2.921042 3.607600 3.505693 2.902758 1.956786 25 H 4.458702 2.177614 2.876522 4.264134 6.600677 26 H 3.880968 2.182165 2.875644 3.809171 4.953695 27 H 1.097689 2.664188 2.863377 2.159783 5.437166 28 H 2.730931 1.096212 2.184653 3.045525 6.351386 29 H 3.235553 2.204693 1.094396 2.171324 5.310152 30 H 2.191915 3.283499 2.213536 1.092661 5.470983 31 H 2.193694 3.105448 2.168954 1.092670 3.929243 32 H 2.826121 4.961016 5.175988 4.004250 5.396410 16 17 18 19 20 16 C 0.000000 17 C 2.378396 0.000000 18 C 1.397123 1.392177 0.000000 19 C 2.142703 3.517458 2.134436 0.000000 20 H 6.177256 7.923547 7.307360 7.037548 0.000000 21 H 6.210941 8.557793 7.533271 6.526793 4.905825 22 H 3.733015 4.222441 4.518369 5.865789 5.938949 23 H 4.216218 3.755874 4.524037 6.295399 7.030546 24 H 1.976362 3.627754 3.212188 3.933527 5.229030 25 H 6.018642 8.134095 7.346918 6.813567 2.250831 26 H 4.752348 6.654560 6.056981 5.978020 2.234171 27 H 3.359464 5.586469 4.268162 2.630754 5.580751 28 H 4.935191 7.231188 6.129015 4.981662 3.547297 29 H 4.633300 6.821823 6.019371 5.599488 4.545751 30 H 3.852090 6.047959 4.928621 3.878344 6.500704 31 H 2.870706 4.985521 4.132418 3.868591 5.854991 32 H 3.130694 4.473136 3.113448 1.021838 7.408905 21 22 23 24 25 21 H 0.000000 22 H 6.962170 0.000000 23 H 8.476418 1.617994 0.000000 24 H 5.384433 2.207105 3.342658 0.000000 25 H 2.788330 5.931423 7.352646 4.869509 0.000000 26 H 3.795933 4.223392 5.596186 3.384853 1.773134 27 H 4.107274 6.202985 7.190073 4.017551 4.821546 28 H 2.539851 6.410817 7.674711 4.610202 2.503055 29 H 2.256982 4.773512 6.320537 3.372113 2.790260 30 H 3.489608 5.862467 7.074123 3.831310 5.063968 31 H 3.976125 4.119861 5.384246 2.213949 4.673938 32 H 6.607367 6.823313 7.306019 4.810870 7.116755 26 27 28 29 30 26 H 0.000000 27 H 4.591256 0.000000 28 H 3.063822 2.627466 0.000000 29 H 2.584671 3.858715 3.022310 0.000000 30 H 4.827563 2.380789 3.632098 2.871610 0.000000 31 H 3.877395 3.052579 3.914730 2.284285 1.761221 32 H 6.505911 2.532153 5.021519 6.016331 4.036094 31 32 31 H 0.000000 32 H 4.432465 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.330064 1.668886 2.173549 2 8 0 4.062850 -1.057596 -1.508068 3 8 0 1.584096 -0.197804 0.811341 4 8 0 -4.724520 -0.279182 0.412215 5 7 0 -1.923969 2.888284 -0.948362 6 7 0 -0.357410 -1.357863 0.198817 7 7 0 -1.105269 0.850959 -0.560715 8 7 0 -3.312580 1.273425 -0.251302 9 7 0 -2.404058 -2.096595 0.758966 10 6 0 3.371635 1.472018 0.764203 11 6 0 1.068883 -1.295379 0.048763 12 6 0 2.929573 0.040179 0.384369 13 6 0 2.930788 -0.274953 -1.132352 14 6 0 1.605452 -1.027800 -1.372914 15 6 0 -2.128117 1.677259 -0.593312 16 6 0 -1.247942 -0.386324 -0.069091 17 6 0 -3.575941 0.046511 0.154154 18 6 0 -2.515459 -0.843570 0.300068 19 6 0 -1.090070 -2.383472 0.690945 20 1 0 3.608954 2.599349 2.308894 21 1 0 4.842371 -0.508330 -1.281111 22 1 0 -1.087782 3.139282 -1.285582 23 1 0 -2.598779 3.528973 -0.857875 24 1 0 -0.270431 1.130667 -0.874830 25 1 0 4.393628 1.651690 0.424095 26 1 0 2.715414 2.210112 0.298521 27 1 0 1.522199 -2.221577 0.425037 28 1 0 3.579745 -0.663418 0.917199 29 1 0 2.951603 0.636281 -1.738094 30 1 0 1.735407 -1.957869 -1.931476 31 1 0 0.923925 -0.394802 -1.946291 32 1 0 -0.705976 -3.279073 0.998391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6603008 0.2319297 0.2039023 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1511.9330140760 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -963.435235301 A.U. after 17 cycles Convg = 0.4891D-08 -V/T = 2.0072 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18722 -19.18178 -19.17130 -19.04616 -14.42001 Alpha occ. eigenvalues -- -14.40178 -14.36683 -14.31233 -14.27854 -10.31788 Alpha occ. eigenvalues -- -10.30229 -10.28074 -10.27329 -10.27088 -10.26221 Alpha occ. eigenvalues -- -10.23795 -10.23060 -10.22588 -10.18448 -1.09379 Alpha occ. eigenvalues -- -1.07169 -1.05247 -1.04330 -1.03400 -0.97847 Alpha occ. eigenvalues -- -0.96501 -0.90125 -0.87958 -0.81305 -0.79539 Alpha occ. eigenvalues -- -0.77104 -0.71178 -0.68114 -0.67204 -0.64954 Alpha occ. eigenvalues -- -0.64759 -0.62721 -0.60350 -0.58371 -0.57033 Alpha occ. eigenvalues -- -0.56361 -0.53461 -0.52974 -0.52120 -0.51536 Alpha occ. eigenvalues -- -0.49654 -0.48954 -0.47359 -0.46326 -0.45199 Alpha occ. eigenvalues -- -0.44605 -0.44055 -0.43354 -0.41794 -0.39985 Alpha occ. eigenvalues -- -0.38294 -0.37247 -0.36622 -0.35653 -0.35361 Alpha occ. eigenvalues -- -0.33627 -0.30532 -0.29837 -0.29288 -0.27930 Alpha occ. eigenvalues -- -0.26405 -0.24360 -0.23067 -0.19622 -0.19097 Alpha virt. eigenvalues -- 0.00598 0.01820 0.02105 0.03062 0.04408 Alpha virt. eigenvalues -- 0.05400 0.06333 0.07401 0.09800 0.10693 Alpha virt. eigenvalues -- 0.11825 0.12163 0.12424 0.13057 0.14558 Alpha virt. eigenvalues -- 0.15239 0.16205 0.16550 0.17503 0.19328 Alpha virt. eigenvalues -- 0.20830 0.21020 0.21598 0.22201 0.24349 Alpha virt. eigenvalues -- 0.24525 0.26593 0.27887 0.28797 0.31803 Alpha virt. eigenvalues -- 0.33534 0.34511 0.36124 0.38526 0.41268 Alpha virt. eigenvalues -- 0.42853 0.44516 0.47403 0.48499 0.49950 Alpha virt. eigenvalues -- 0.50444 0.51095 0.52449 0.54076 0.55296 Alpha virt. eigenvalues -- 0.55786 0.55853 0.57261 0.57680 0.58912 Alpha virt. eigenvalues -- 0.59877 0.60117 0.60877 0.62852 0.63316 Alpha virt. eigenvalues -- 0.64750 0.65882 0.66894 0.67647 0.67919 Alpha virt. eigenvalues -- 0.70800 0.71092 0.71657 0.73070 0.74158 Alpha virt. eigenvalues -- 0.74871 0.75673 0.75821 0.78086 0.79193 Alpha virt. eigenvalues -- 0.79767 0.80404 0.81059 0.81807 0.83384 Alpha virt. eigenvalues -- 0.83579 0.84928 0.85362 0.86805 0.86945 Alpha virt. eigenvalues -- 0.87481 0.88639 0.89772 0.90662 0.91675 Alpha virt. eigenvalues -- 0.92854 0.93277 0.94350 0.94702 0.95999 Alpha virt. eigenvalues -- 0.96819 0.97040 0.98427 1.00190 1.01514 Alpha virt. eigenvalues -- 1.03582 1.04857 1.05928 1.07229 1.08640 Alpha virt. eigenvalues -- 1.09989 1.11435 1.12271 1.14792 1.16426 Alpha virt. eigenvalues -- 1.17653 1.19821 1.21888 1.23900 1.25152 Alpha virt. eigenvalues -- 1.26319 1.27953 1.28692 1.30319 1.32562 Alpha virt. eigenvalues -- 1.34384 1.36692 1.37596 1.39396 1.40063 Alpha virt. eigenvalues -- 1.42617 1.43073 1.46040 1.48473 1.49737 Alpha virt. eigenvalues -- 1.50792 1.51416 1.52883 1.54058 1.56020 Alpha virt. eigenvalues -- 1.58028 1.61091 1.62957 1.63238 1.64419 Alpha virt. eigenvalues -- 1.65351 1.68075 1.69665 1.71577 1.73278 Alpha virt. eigenvalues -- 1.75626 1.76786 1.79472 1.79609 1.81865 Alpha virt. eigenvalues -- 1.82724 1.84070 1.86332 1.87295 1.88144 Alpha virt. eigenvalues -- 1.89905 1.91287 1.92574 1.93265 1.94864 Alpha virt. eigenvalues -- 1.95863 1.97125 1.98110 2.02064 2.03150 Alpha virt. eigenvalues -- 2.03735 2.04108 2.05498 2.06873 2.08547 Alpha virt. eigenvalues -- 2.10486 2.11715 2.14845 2.15299 2.16071 Alpha virt. eigenvalues -- 2.18204 2.20213 2.22144 2.22819 2.23992 Alpha virt. eigenvalues -- 2.25125 2.26390 2.28771 2.30153 2.32672 Alpha virt. eigenvalues -- 2.33995 2.36194 2.37389 2.39454 2.41190 Alpha virt. eigenvalues -- 2.42384 2.43553 2.44215 2.45582 2.46479 Alpha virt. eigenvalues -- 2.48825 2.50868 2.52230 2.55092 2.55317 Alpha virt. eigenvalues -- 2.56404 2.57858 2.59938 2.60580 2.62800 Alpha virt. eigenvalues -- 2.68883 2.69881 2.73088 2.76342 2.76913 Alpha virt. eigenvalues -- 2.77909 2.79194 2.79515 2.81743 2.83801 Alpha virt. eigenvalues -- 2.86781 2.88334 2.88781 2.97875 2.98801 Alpha virt. eigenvalues -- 3.04349 3.05626 3.10702 3.20155 3.27800 Alpha virt. eigenvalues -- 3.45031 3.65342 3.73743 3.74822 3.89246 Alpha virt. eigenvalues -- 4.00503 4.01655 4.07064 4.15557 4.20107 Alpha virt. eigenvalues -- 4.22524 4.27693 4.32545 4.33513 4.39943 Alpha virt. eigenvalues -- 4.43956 4.49700 4.60166 4.65150 4.69363 Alpha virt. eigenvalues -- 4.88972 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.604003 2 O -0.619935 3 O -0.499315 4 O -0.521691 5 N -0.738884 6 N -0.474336 7 N -0.706053 8 N -0.537347 9 N -0.492743 10 C -0.042459 11 C 0.255317 12 C 0.127415 13 C 0.095504 14 C -0.328754 15 C 0.683032 16 C 0.562297 17 C 0.506847 18 C 0.181845 19 C 0.171193 20 H 0.398380 21 H 0.394788 22 H 0.326017 23 H 0.360231 24 H 0.304278 25 H 0.122421 26 H 0.119638 27 H 0.165165 28 H 0.158187 29 H 0.127199 30 H 0.193344 31 H 0.151510 32 H 0.160912 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.205623 2 O -0.225147 3 O -0.499315 4 O -0.521691 5 N -0.052636 6 N -0.474336 7 N -0.401775 8 N -0.537347 9 N -0.492743 10 C 0.199600 11 C 0.420482 12 C 0.285602 13 C 0.222702 14 C 0.016100 15 C 0.683032 16 C 0.562297 17 C 0.506847 18 C 0.181845 19 C 0.332105 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 5422.3044 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 13.3685 Y= 5.7415 Z= -4.1578 Tot= 15.1318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.106355996 RMS 0.018506271 Step number 1 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00289 0.00957 0.01222 0.01340 Eigenvalues --- 0.01379 0.01826 0.02263 0.02295 0.02340 Eigenvalues --- 0.02366 0.02389 0.02415 0.02594 0.02654 Eigenvalues --- 0.02896 0.02909 0.03028 0.03300 0.03302 Eigenvalues --- 0.03426 0.04079 0.04554 0.04716 0.04897 Eigenvalues --- 0.05210 0.05236 0.05649 0.05752 0.06268 Eigenvalues --- 0.06856 0.07968 0.08400 0.08867 0.11588 Eigenvalues --- 0.12622 0.13871 0.15171 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16661 Eigenvalues --- 0.19160 0.20541 0.22054 0.23459 0.23669 Eigenvalues --- 0.24947 0.24964 0.24972 0.24993 0.24996 Eigenvalues --- 0.24998 0.26056 0.27195 0.28001 0.28007 Eigenvalues --- 0.33939 0.34105 0.34309 0.34506 0.34507 Eigenvalues --- 0.34585 0.34593 0.38279 0.38594 0.39888 Eigenvalues --- 0.40206 0.41478 0.41917 0.44046 0.45113 Eigenvalues --- 0.49792 0.51241 0.51340 0.51588 0.54581 Eigenvalues --- 0.55602 0.56688 0.60422 0.60996 0.61076 Eigenvalues --- 0.61242 0.61266 0.66200 0.73566 0.94750 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=1.051D+00 exceeds max=3.000D-01 adjusted using Lamda=-2.859D-01. Angle between NR and scaled steps= 56.68 degrees. Angle between quadratic step and forces= 12.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04652694 RMS(Int)= 0.00040731 Iteration 2 RMS(Cart)= 0.00082918 RMS(Int)= 0.00006059 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00006058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69028 0.00075 0.00000 0.00106 0.00106 2.69134 R2 1.85334 -0.01066 0.00000 -0.01335 -0.01335 1.83999 R3 2.69593 0.00148 0.00000 0.00212 0.00212 2.69805 R4 1.85237 -0.00900 0.00000 -0.01126 -0.01126 1.84111 R5 2.70676 -0.00250 0.00000 -0.00438 -0.00436 2.70240 R6 2.70518 -0.00151 0.00000 -0.00223 -0.00223 2.70295 R7 2.30818 0.02837 0.00000 0.02300 0.02300 2.33118 R8 2.41583 0.10636 0.00000 0.10411 0.10411 2.51995 R9 1.76861 0.08269 0.00000 0.09230 0.09230 1.86091 R10 1.76671 0.08406 0.00000 0.09358 0.09358 1.86028 R11 2.71275 0.00093 0.00000 0.00135 0.00135 2.71410 R12 2.54146 0.02337 0.00000 0.02840 0.02839 2.56985 R13 2.55697 0.03266 0.00000 0.03950 0.03946 2.59643 R14 2.48559 0.07490 0.00000 0.08263 0.08263 2.56822 R15 2.53034 0.04174 0.00000 0.04767 0.04762 2.57796 R16 1.76652 0.08738 0.00000 0.09724 0.09724 1.86377 R17 2.45156 0.01995 0.00000 0.02234 0.02239 2.47394 R18 2.49206 0.07723 0.00000 0.08596 0.08601 2.57806 R19 2.53045 0.03734 0.00000 0.04283 0.04286 2.57331 R20 2.54482 -0.03119 0.00000 -0.03768 -0.03770 2.50712 R21 2.92136 -0.01791 0.00000 -0.03164 -0.03164 2.88971 R22 2.06355 0.00705 0.00000 0.01115 0.01115 2.07470 R23 2.06341 0.00681 0.00000 0.01078 0.01078 2.07419 R24 2.91574 0.00165 0.00000 0.00273 0.00273 2.91847 R25 2.07433 0.00018 0.00000 0.00029 0.00029 2.07462 R26 2.92740 0.00149 0.00000 0.00321 0.00320 2.93060 R27 2.07154 0.00287 0.00000 0.00458 0.00458 2.07612 R28 2.91604 -0.00581 0.00000 -0.00968 -0.00969 2.90635 R29 2.06811 0.00424 0.00000 0.00675 0.00675 2.07486 R30 2.06483 0.00021 0.00000 0.00033 0.00033 2.06516 R31 2.06485 0.00093 0.00000 0.00148 0.00148 2.06633 R32 2.64018 -0.00291 0.00000 -0.00568 -0.00570 2.63448 R33 2.63083 0.06995 0.00000 0.09156 0.09156 2.72239 R34 1.93099 0.04985 0.00000 0.06863 0.06863 1.99963 A1 1.83331 0.00753 0.00000 0.01689 0.01689 1.85020 A2 1.83658 0.00828 0.00000 0.01857 0.01857 1.85515 A3 1.88249 -0.00881 0.00000 -0.01874 -0.01872 1.86377 A4 2.09070 0.01099 0.00000 0.02466 0.02466 2.11536 A5 2.10254 -0.00796 0.00000 -0.01785 -0.01785 2.08469 A6 2.08976 -0.00301 0.00000 -0.00673 -0.00674 2.08302 A7 2.22136 0.00367 0.00000 0.00643 0.00646 2.22783 A8 2.22560 -0.00648 0.00000 -0.01254 -0.01251 2.21308 A9 1.83534 0.00281 0.00000 0.00608 0.00602 1.84136 A10 2.10219 -0.01606 0.00000 -0.03157 -0.03163 2.07055 A11 2.09230 0.00934 0.00000 0.01873 0.01876 2.11106 A12 2.08865 0.00672 0.00000 0.01285 0.01288 2.10153 A13 2.15676 -0.00525 0.00000 -0.00343 -0.00331 2.15345 A14 1.83714 0.00484 0.00000 0.00530 0.00530 1.84244 A15 1.94225 -0.01347 0.00000 -0.02639 -0.02639 1.91586 A16 1.88905 0.00983 0.00000 0.02213 0.02187 1.91092 A17 1.88723 0.01014 0.00000 0.02360 0.02344 1.91066 A18 1.92143 -0.00398 0.00000 -0.01194 -0.01189 1.90954 A19 1.92777 -0.00182 0.00000 -0.00635 -0.00626 1.92152 A20 1.89485 0.00003 0.00000 0.00064 0.00033 1.89518 A21 1.91249 -0.00406 0.00000 -0.00807 -0.00808 1.90441 A22 1.80552 0.00480 0.00000 0.00997 0.00995 1.81547 A23 1.89180 0.00229 0.00000 0.00669 0.00662 1.89841 A24 2.03687 -0.00027 0.00000 -0.00045 -0.00043 2.03644 A25 1.91533 -0.00334 0.00000 -0.01029 -0.01029 1.90504 A26 1.89501 0.00126 0.00000 0.00397 0.00392 1.89892 A27 1.92779 -0.00380 0.00000 -0.00842 -0.00838 1.91941 A28 1.83273 0.00593 0.00000 0.01253 0.01251 1.84524 A29 1.88155 0.00061 0.00000 0.00307 0.00310 1.88465 A30 2.01391 -0.00351 0.00000 -0.00752 -0.00752 2.00639 A31 1.88121 0.00383 0.00000 0.00837 0.00835 1.88956 A32 1.92289 -0.00297 0.00000 -0.00770 -0.00770 1.91519 A33 1.94989 0.00458 0.00000 0.01022 0.01015 1.96004 A34 1.95286 -0.00461 0.00000 -0.01164 -0.01159 1.94127 A35 1.87122 0.00250 0.00000 0.00818 0.00818 1.87939 A36 1.82473 -0.00293 0.00000 -0.00672 -0.00673 1.81800 A37 1.95256 -0.00170 0.00000 -0.00457 -0.00458 1.94797 A38 1.91375 0.00194 0.00000 0.00386 0.00386 1.91761 A39 1.81280 -0.00142 0.00000 -0.00289 -0.00290 1.80990 A40 1.94417 0.00342 0.00000 0.00786 0.00787 1.95204 A41 1.94665 -0.00186 0.00000 -0.00426 -0.00426 1.94239 A42 1.97450 -0.00281 0.00000 -0.00700 -0.00700 1.96750 A43 1.91227 0.00287 0.00000 0.00648 0.00649 1.91876 A44 1.87449 -0.00025 0.00000 -0.00030 -0.00029 1.87419 A45 2.06895 -0.00544 0.00000 -0.01235 -0.01237 2.05658 A46 2.11052 -0.00444 0.00000 -0.01047 -0.01049 2.10003 A47 2.10356 0.00988 0.00000 0.02285 0.02289 2.12645 A48 2.30515 -0.00660 0.00000 -0.01071 -0.01067 2.29448 A49 1.88775 -0.01012 0.00000 -0.01567 -0.01561 1.87214 A50 2.08989 0.01672 0.00000 0.02638 0.02628 2.11617 A51 2.09536 0.01061 0.00000 0.01981 0.01978 2.11514 A52 2.12197 0.00449 0.00000 0.00837 0.00834 2.13030 A53 2.06568 -0.01509 0.00000 -0.02812 -0.02807 2.03761 A54 1.89793 0.00340 0.00000 0.00760 0.00766 1.90558 A55 2.34278 -0.01342 0.00000 -0.02225 -0.02224 2.32054 A56 2.04221 0.01002 0.00000 0.01463 0.01455 2.05676 A57 1.96626 -0.00088 0.00000 -0.00314 -0.00322 1.96304 A58 2.17759 -0.00557 0.00000 -0.01190 -0.01187 2.16572 A59 2.13919 0.00648 0.00000 0.01513 0.01516 2.15435 D1 -3.12480 -0.00096 0.00000 -0.00264 -0.00265 -3.12745 D2 1.04488 0.00589 0.00000 0.01404 0.01441 1.05929 D3 -1.00463 -0.00493 0.00000 -0.01143 -0.01179 -1.01641 D4 -1.06122 -0.00236 0.00000 -0.00624 -0.00631 -1.06753 D5 -3.10044 0.00135 0.00000 0.00312 0.00313 -3.09731 D6 1.08387 0.00008 0.00000 -0.00001 0.00005 1.08392 D7 -2.89427 -0.00206 0.00000 -0.00565 -0.00565 -2.89992 D8 -0.71032 -0.00169 0.00000 -0.00455 -0.00458 -0.71490 D9 1.29909 0.00299 0.00000 0.00755 0.00760 1.30669 D10 2.78668 -0.00084 0.00000 -0.00130 -0.00131 2.78537 D11 0.60480 0.00186 0.00000 0.00476 0.00480 0.60960 D12 -1.44524 0.00202 0.00000 0.00590 0.00587 -1.43937 D13 0.14172 -0.00179 0.00000 -0.00571 -0.00569 0.13602 D14 -3.01889 -0.00117 0.00000 -0.00360 -0.00362 -3.02251 D15 -2.97877 -0.00312 0.00000 -0.00985 -0.00984 -2.98861 D16 0.14381 -0.00250 0.00000 -0.00775 -0.00776 0.13604 D17 0.98858 0.00001 0.00000 -0.00215 -0.00218 0.98640 D18 -1.05484 -0.00301 0.00000 -0.00876 -0.00877 -1.06361 D19 3.06392 -0.00167 0.00000 -0.00508 -0.00508 3.05885 D20 -2.10093 0.00011 0.00000 -0.00159 -0.00160 -2.10253 D21 2.13884 -0.00291 0.00000 -0.00821 -0.00819 2.13065 D22 -0.02559 -0.00157 0.00000 -0.00452 -0.00449 -0.03008 D23 0.03411 -0.00154 0.00000 -0.00585 -0.00586 0.02825 D24 -3.07648 -0.00193 0.00000 -0.00636 -0.00634 -3.08282 D25 3.13291 -0.00187 0.00000 -0.00679 -0.00682 3.12608 D26 0.02232 -0.00226 0.00000 -0.00730 -0.00730 0.01502 D27 3.08704 0.00205 0.00000 0.00616 0.00618 3.09321 D28 -0.03652 0.00015 0.00000 0.00032 0.00036 -0.03616 D29 -0.01163 0.00205 0.00000 0.00648 0.00651 -0.00511 D30 -3.13518 0.00015 0.00000 0.00064 0.00070 -3.13448 D31 3.02515 0.00250 0.00000 0.00762 0.00758 3.03273 D32 -0.09751 0.00204 0.00000 0.00590 0.00585 -0.09166 D33 -0.10600 0.00215 0.00000 0.00674 0.00675 -0.09925 D34 3.05453 0.00170 0.00000 0.00502 0.00502 3.05955 D35 -3.00698 -0.00283 0.00000 -0.00903 -0.00896 -3.01594 D36 0.10068 -0.00283 0.00000 -0.00915 -0.00913 0.09155 D37 0.12419 -0.00247 0.00000 -0.00812 -0.00809 0.11609 D38 -3.05134 -0.00248 0.00000 -0.00824 -0.00826 -3.05960 D39 -3.11182 0.00013 0.00000 0.00007 0.00002 -3.11180 D40 0.01039 0.00059 0.00000 0.00183 0.00178 0.01217 D41 -3.09287 -0.00087 0.00000 -0.00179 -0.00172 -3.09459 D42 0.06911 -0.00177 0.00000 -0.00516 -0.00517 0.06394 D43 0.01822 -0.00032 0.00000 -0.00157 -0.00162 0.01660 D44 -3.09670 -0.00018 0.00000 -0.00059 -0.00065 -3.09735 D45 -0.00435 -0.00093 0.00000 -0.00286 -0.00285 -0.00720 D46 3.11966 0.00078 0.00000 0.00251 0.00260 3.12227 D47 1.06032 0.00060 0.00000 0.00342 0.00337 1.06369 D48 3.13511 0.00308 0.00000 0.00828 0.00827 -3.13980 D49 -0.99116 -0.00027 0.00000 -0.00052 -0.00056 -0.99172 D50 -3.12843 0.00157 0.00000 0.00618 0.00621 -3.12221 D51 -1.05364 0.00405 0.00000 0.01104 0.01111 -1.04252 D52 1.10328 0.00070 0.00000 0.00224 0.00228 1.10557 D53 -1.03604 -0.00210 0.00000 -0.00471 -0.00475 -1.04079 D54 1.03875 0.00038 0.00000 0.00015 0.00015 1.03890 D55 -3.08751 -0.00297 0.00000 -0.00865 -0.00868 -3.09619 D56 0.51553 0.00376 0.00000 0.00855 0.00858 0.52411 D57 2.64640 0.00135 0.00000 0.00258 0.00259 2.64900 D58 -1.54254 0.00210 0.00000 0.00465 0.00467 -1.53787 D59 2.61682 0.00197 0.00000 0.00536 0.00538 2.62220 D60 -1.53549 -0.00044 0.00000 -0.00061 -0.00061 -1.53610 D61 0.55875 0.00031 0.00000 0.00146 0.00146 0.56022 D62 -1.49159 -0.00169 0.00000 -0.00553 -0.00553 -1.49712 D63 0.63929 -0.00409 0.00000 -0.01150 -0.01152 0.62777 D64 2.73353 -0.00334 0.00000 -0.00943 -0.00945 2.72408 D65 -2.36070 0.00233 0.00000 0.00684 0.00685 -2.35385 D66 -0.24538 -0.00257 0.00000 -0.00583 -0.00585 -0.25122 D67 1.82443 -0.00288 0.00000 -0.00759 -0.00757 1.81685 D68 1.79579 0.00497 0.00000 0.01298 0.01302 1.80881 D69 -2.37208 0.00008 0.00000 0.00032 0.00032 -2.37176 D70 -0.30227 -0.00024 0.00000 -0.00145 -0.00141 -0.30368 D71 -0.33901 0.00482 0.00000 0.01350 0.01349 -0.32553 D72 1.77631 -0.00008 0.00000 0.00083 0.00079 1.77710 D73 -2.43707 -0.00039 0.00000 -0.00093 -0.00094 -2.43801 D74 1.95077 0.00136 0.00000 0.00200 0.00204 1.95281 D75 -0.15986 -0.00035 0.00000 -0.00188 -0.00186 -0.16172 D76 -2.25070 -0.00020 0.00000 -0.00142 -0.00140 -2.25210 D77 -0.16258 0.00019 0.00000 0.00021 0.00021 -0.16237 D78 -2.27321 -0.00153 0.00000 -0.00367 -0.00369 -2.27690 D79 1.91914 -0.00138 0.00000 -0.00321 -0.00323 1.91591 D80 -2.25855 0.00285 0.00000 0.00742 0.00744 -2.25112 D81 1.91400 0.00114 0.00000 0.00353 0.00354 1.91754 D82 -0.17684 0.00129 0.00000 0.00399 0.00400 -0.17284 D83 -0.02613 0.00187 0.00000 0.00600 0.00601 -0.02012 D84 3.09401 0.00137 0.00000 0.00458 0.00458 3.09859 D85 -3.14122 0.00195 0.00000 0.00621 0.00626 -3.13496 D86 -0.02108 0.00144 0.00000 0.00480 0.00484 -0.01624 D87 -0.06842 -0.00131 0.00000 -0.00392 -0.00388 -0.07230 D88 3.10152 -0.00104 0.00000 -0.00274 -0.00271 3.09881 D89 3.05246 -0.00032 0.00000 -0.00036 -0.00027 3.05219 D90 -0.06078 -0.00005 0.00000 0.00081 0.00091 -0.05987 Item Value Threshold Converged? Maximum Force 0.106356 0.002500 NO RMS Force 0.018506 0.001667 NO Maximum Displacement 0.270488 0.010000 NO RMS Displacement 0.046802 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.623613 0.000000 3 O 2.846220 3.515412 0.000000 4 O 8.519791 9.088610 6.384968 0.000000 5 N 6.306481 7.311919 5.094668 4.556113 0.000000 6 N 5.110018 4.736548 2.335159 4.559432 4.774350 7 N 5.243523 5.608715 3.204088 4.009077 2.305977 8 N 7.126016 7.910774 5.286945 2.264073 2.292347 9 N 6.959879 6.906760 4.409340 3.024643 5.408232 10 C 1.424197 3.467896 2.424568 8.357223 5.828891 11 C 4.234283 3.372094 1.430048 5.955381 5.353773 12 C 2.416615 2.474660 1.430339 7.725881 5.889761 13 C 3.826946 1.427745 2.377637 7.884422 5.917228 14 C 4.735972 2.448231 2.345244 6.688163 5.411060 15 C 6.152622 6.903944 4.446718 3.468490 1.333499 16 C 5.463640 5.553660 2.976691 3.568088 3.546369 17 C 7.412869 7.956910 5.266378 1.233605 3.565616 18 C 6.599455 6.817877 4.176841 2.341735 4.072809 19 C 6.133927 5.747305 3.461683 4.253301 5.704535 20 H 0.973680 5.304243 3.713038 9.066380 6.497051 21 H 4.368866 0.974272 3.910840 9.797289 7.716749 22 H 5.875939 6.782332 4.886851 5.438078 0.984751 23 H 7.051480 8.288847 5.996015 4.653504 0.984419 24 H 4.688900 4.893412 2.838927 4.992508 2.513141 25 H 2.068073 3.325412 3.367445 9.389117 6.668469 26 H 2.067686 3.962061 2.684040 7.913572 4.922718 27 H 4.575405 3.392219 2.064144 6.583761 6.425596 28 H 2.627042 2.508948 2.055030 8.385916 6.919753 29 H 4.040502 2.048470 3.018459 8.109551 5.541822 30 H 5.660817 2.505099 3.272959 7.136805 6.274375 31 H 5.165164 3.231874 2.846781 6.193200 4.578398 32 H 6.443682 5.798720 3.854591 5.127964 6.734902 6 7 8 9 10 6 N 0.000000 7 N 2.483387 0.000000 8 N 4.048186 2.331936 0.000000 9 N 2.245346 3.537339 3.713717 0.000000 10 C 4.685300 4.692194 6.821840 6.768780 0.000000 11 C 1.436241 3.142673 5.160764 3.627354 3.636589 12 C 3.560551 4.227600 6.462866 5.740852 1.529170 13 C 3.705311 4.248463 6.572048 5.939719 2.597043 14 C 2.537674 3.426315 5.622330 4.661391 3.705639 15 C 3.657323 1.359041 1.309154 4.081178 5.716907 16 C 1.359908 1.364200 2.706766 2.246193 5.035603 17 C 3.566285 2.776791 1.364251 2.569713 7.174881 18 C 2.217723 2.403687 2.388639 1.361737 6.329327 19 C 1.373970 3.524757 4.457170 1.326709 5.882007 20 H 5.933347 5.757500 7.539210 7.739068 1.934234 21 H 5.469424 6.175333 8.503809 7.679219 3.232431 22 H 4.934576 2.507852 3.185864 5.932851 5.268558 23 H 5.618893 3.198094 2.496914 5.995840 6.669894 24 H 2.771113 0.986263 3.219506 4.294005 3.951778 25 H 5.597177 5.626593 7.805913 7.746837 1.097885 26 H 4.674631 4.110728 6.174201 6.688692 1.097613 27 H 2.074269 4.186694 6.067971 3.912757 4.117326 28 H 4.044955 5.150291 7.322489 6.128379 2.144379 29 H 4.321511 4.243761 6.549857 6.515351 2.650538 30 H 3.053548 4.259333 6.302545 4.933096 4.630393 31 H 2.675555 2.779826 4.932108 4.615954 4.079147 32 H 2.153400 4.516891 5.505898 2.104021 6.246827 11 12 13 14 15 11 C 0.000000 12 C 2.296164 0.000000 13 C 2.423950 1.550807 0.000000 14 C 1.544386 2.436720 1.537973 0.000000 15 C 4.478839 5.468149 5.526097 4.751792 0.000000 16 C 2.509580 4.226319 4.329281 3.222331 2.341998 17 C 4.898182 6.570882 6.712910 5.575991 2.353836 18 C 3.621548 5.509432 5.663493 4.455167 2.740823 19 C 2.512922 4.697841 4.898460 3.666844 4.451077 20 H 5.115736 3.244089 4.519021 5.512400 6.527181 21 H 4.072411 2.623182 1.941166 3.272091 7.430625 22 H 5.253213 5.462616 5.410488 5.111268 2.026944 23 H 6.283853 6.816143 6.891919 6.389758 2.009450 24 H 2.956577 3.589360 3.501303 2.929990 2.049045 25 H 4.421064 2.158587 2.841755 4.225971 6.652063 26 H 3.843086 2.167130 2.850650 3.773163 4.990284 27 H 1.097844 2.652682 2.864042 2.164072 5.497325 28 H 2.711978 1.098633 2.182311 3.034145 6.415099 29 H 3.232837 2.205620 1.097967 2.172291 5.386295 30 H 2.198948 3.273848 2.204192 1.092834 5.547102 31 H 2.192512 3.099821 2.169764 1.093453 4.002157 32 H 2.840808 4.948466 5.173798 4.013991 5.498337 16 17 18 19 20 16 C 0.000000 17 C 2.427969 0.000000 18 C 1.394109 1.440628 0.000000 19 C 2.176221 3.567126 2.141021 0.000000 20 H 6.143252 7.959247 7.273228 6.991329 0.000000 21 H 6.233875 8.637444 7.539110 6.522746 4.937186 22 H 3.863450 4.373449 4.654992 6.029526 6.004040 23 H 4.336477 3.857371 4.640317 6.442971 7.165726 24 H 2.048368 3.761363 3.294737 4.023585 5.167098 25 H 6.006695 8.193093 7.333362 6.795285 2.288720 26 H 4.729585 6.707410 6.040660 5.963454 2.272679 27 H 3.370739 5.632747 4.255057 2.620403 5.523278 28 H 4.938982 7.288002 6.117820 4.967360 3.514320 29 H 4.649915 6.900827 6.029655 5.613454 4.539814 30 H 3.876935 6.113192 4.933498 3.889965 6.467261 31 H 2.884733 5.052885 4.136033 3.881400 5.835416 32 H 3.195800 4.559952 3.161186 1.058158 7.356896 21 22 23 24 25 21 H 0.000000 22 H 7.109172 0.000000 23 H 8.674180 1.699723 0.000000 24 H 5.389253 2.312185 3.490419 0.000000 25 H 2.798431 6.009894 7.506022 4.808595 0.000000 26 H 3.822288 4.286740 5.737122 3.301005 1.782767 27 H 4.100885 6.346974 7.341291 4.053443 4.789889 28 H 2.555436 6.535450 7.837440 4.601549 2.490261 29 H 2.278771 4.893424 6.493284 3.349730 2.751483 30 H 3.462191 6.012849 7.240464 3.868376 5.020732 31 H 3.979823 4.267465 5.549486 2.240746 4.642867 32 H 6.579680 7.015554 7.488656 4.918574 7.089622 26 27 28 29 30 26 H 0.000000 27 H 4.562184 0.000000 28 H 3.060188 2.611339 0.000000 29 H 2.552276 3.862581 3.021939 0.000000 30 H 4.790949 2.390555 3.617547 2.869587 0.000000 31 H 3.842477 3.053179 3.907744 2.290946 1.761801 32 H 6.495660 2.510477 4.990910 6.026930 4.040363 31 32 31 H 0.000000 32 H 4.452562 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.312271 1.613191 2.198217 2 8 0 4.085296 -1.015193 -1.526273 3 8 0 1.596116 -0.186479 0.813670 4 8 0 -4.772763 -0.392218 0.410094 5 7 0 -2.006035 2.981186 -0.902735 6 7 0 -0.322270 -1.354552 0.174633 7 7 0 -1.097269 0.892076 -0.545954 8 7 0 -3.377087 1.270148 -0.233840 9 7 0 -2.342856 -2.165999 0.722690 10 6 0 3.365687 1.470673 0.782176 11 6 0 1.104331 -1.275752 0.028388 12 6 0 2.940091 0.055721 0.388300 13 6 0 2.957049 -0.232417 -1.135409 14 6 0 1.641003 -0.986274 -1.390526 15 6 0 -2.186309 1.704952 -0.560759 16 6 0 -1.237930 -0.380791 -0.075780 17 6 0 -3.626400 -0.012600 0.158054 18 6 0 -2.487247 -0.885799 0.281592 19 6 0 -1.042716 -2.421345 0.654951 20 1 0 3.579010 2.530597 2.386020 21 1 0 4.874066 -0.491075 -1.297474 22 1 0 -1.139746 3.299930 -1.245779 23 1 0 -2.747727 3.619825 -0.797314 24 1 0 -0.219557 1.214114 -0.860003 25 1 0 4.390742 1.653535 0.434074 26 1 0 2.700701 2.208334 0.314839 27 1 0 1.555874 -2.207160 0.394243 28 1 0 3.594143 -0.657783 0.908033 29 1 0 2.975470 0.695397 -1.722226 30 1 0 1.784867 -1.904141 -1.965947 31 1 0 0.951257 -0.352077 -1.954162 32 1 0 -0.613197 -3.342119 0.950565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6488155 0.2292894 0.2008187 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1499.1940806925 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -963.483244381 A.U. after 13 cycles Convg = 0.9375D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.030641032 RMS 0.006378379 Step number 2 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.69D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00290 0.00957 0.01222 0.01340 Eigenvalues --- 0.01379 0.01828 0.02265 0.02292 0.02340 Eigenvalues --- 0.02366 0.02391 0.02415 0.02590 0.02655 Eigenvalues --- 0.02898 0.02902 0.03024 0.03301 0.03301 Eigenvalues --- 0.03463 0.04121 0.04575 0.04736 0.05070 Eigenvalues --- 0.05236 0.05249 0.05781 0.05786 0.06209 Eigenvalues --- 0.06833 0.07921 0.08343 0.08858 0.11355 Eigenvalues --- 0.12555 0.13753 0.15269 0.15920 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.16714 Eigenvalues --- 0.19150 0.20511 0.22052 0.23131 0.23668 Eigenvalues --- 0.24847 0.24951 0.24981 0.24993 0.24996 Eigenvalues --- 0.25115 0.26019 0.27212 0.28004 0.28036 Eigenvalues --- 0.33939 0.34103 0.34308 0.34506 0.34507 Eigenvalues --- 0.34579 0.34592 0.38253 0.38583 0.39943 Eigenvalues --- 0.40204 0.41470 0.41890 0.44237 0.45155 Eigenvalues --- 0.49457 0.51137 0.51293 0.51418 0.54514 Eigenvalues --- 0.54825 0.56457 0.60033 0.60817 0.61082 Eigenvalues --- 0.61254 0.62721 0.68097 0.73776 0.96987 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.50800 -0.50800 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.06910178 RMS(Int)= 0.00200009 Iteration 2 RMS(Cart)= 0.00270739 RMS(Int)= 0.00010489 Iteration 3 RMS(Cart)= 0.00000568 RMS(Int)= 0.00010484 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010484 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69134 -0.00202 0.00025 -0.00371 -0.00346 2.68788 R2 1.83999 -0.00414 -0.00310 -0.00100 -0.00409 1.83590 R3 2.69805 -0.00093 0.00049 -0.00234 -0.00185 2.69620 R4 1.84111 -0.00369 -0.00261 -0.00111 -0.00372 1.83738 R5 2.70240 -0.00087 -0.00101 -0.00191 -0.00291 2.69949 R6 2.70295 -0.00016 -0.00052 0.00031 -0.00023 2.70272 R7 2.33118 -0.00637 0.00533 -0.01112 -0.00578 2.32539 R8 2.51995 0.03064 0.02415 -0.00280 0.02135 2.54130 R9 1.86091 0.02199 0.02141 -0.00480 0.01661 1.87752 R10 1.86028 0.02238 0.02171 -0.00483 0.01688 1.87716 R11 2.71410 0.00092 0.00031 0.00106 0.00137 2.71548 R12 2.56985 0.00939 0.00659 0.00278 0.00930 2.57915 R13 2.59643 0.01434 0.00915 0.00508 0.01427 2.61070 R14 2.56822 0.02463 0.01917 0.00079 0.01998 2.58819 R15 2.57796 0.01162 0.01105 -0.00188 0.00910 2.58707 R16 1.86377 0.02340 0.02256 -0.00486 0.01769 1.88146 R17 2.47394 -0.00480 0.00519 -0.01150 -0.00623 2.46771 R18 2.57806 0.03001 0.01995 0.00599 0.02600 2.60406 R19 2.57331 0.01483 0.00994 0.00328 0.01324 2.58655 R20 2.50712 -0.01772 -0.00875 -0.00996 -0.01861 2.48851 R21 2.88971 -0.00838 -0.00734 -0.00640 -0.01375 2.87597 R22 2.07470 0.00342 0.00259 0.00231 0.00490 2.07960 R23 2.07419 0.00311 0.00250 0.00184 0.00434 2.07852 R24 2.91847 0.00032 0.00063 -0.00142 -0.00079 2.91767 R25 2.07462 0.00027 0.00007 0.00042 0.00049 2.07511 R26 2.93060 0.00102 0.00074 0.00329 0.00404 2.93464 R27 2.07612 0.00150 0.00106 0.00116 0.00223 2.07834 R28 2.90635 -0.00213 -0.00225 0.00106 -0.00117 2.90518 R29 2.07486 0.00201 0.00157 0.00130 0.00286 2.07772 R30 2.06516 -0.00002 0.00008 -0.00017 -0.00009 2.06506 R31 2.06633 0.00051 0.00034 0.00042 0.00077 2.06709 R32 2.63448 -0.00773 -0.00132 -0.00965 -0.01112 2.62337 R33 2.72239 0.02402 0.02124 0.00272 0.02395 2.74634 R34 1.99963 0.01737 0.01592 0.00226 0.01818 2.01781 A1 1.85020 0.00546 0.00392 0.01291 0.01683 1.86703 A2 1.85515 0.00520 0.00431 0.01074 0.01505 1.87020 A3 1.86377 -0.00380 -0.00434 -0.00397 -0.00831 1.85546 A4 2.11536 0.00661 0.00572 0.01305 0.01874 2.13409 A5 2.08469 -0.00607 -0.00414 -0.01488 -0.01906 2.06563 A6 2.08302 -0.00052 -0.00156 0.00204 0.00044 2.08346 A7 2.22783 0.00472 0.00150 0.00906 0.01066 2.23849 A8 2.21308 -0.00170 -0.00290 0.00041 -0.00238 2.21071 A9 1.84136 -0.00302 0.00140 -0.00948 -0.00830 1.83306 A10 2.07055 -0.01075 -0.00734 -0.01651 -0.02408 2.04647 A11 2.11106 0.00600 0.00435 0.00907 0.01354 2.12460 A12 2.10153 0.00476 0.00299 0.00743 0.01054 2.11207 A13 2.15345 -0.00402 -0.00077 -0.00626 -0.00707 2.14637 A14 1.84244 0.00055 0.00123 -0.00411 -0.00298 1.83945 A15 1.91586 -0.00659 -0.00612 -0.00496 -0.01104 1.90482 A16 1.91092 0.00526 0.00507 0.01170 0.01658 1.92750 A17 1.91066 0.00580 0.00544 0.01760 0.02294 1.93360 A18 1.90954 -0.00256 -0.00276 -0.01135 -0.01412 1.89542 A19 1.92152 -0.00143 -0.00145 -0.00669 -0.00812 1.91340 A20 1.89518 -0.00036 0.00008 -0.00620 -0.00651 1.88867 A21 1.90441 -0.00097 -0.00187 0.00361 0.00174 1.90616 A22 1.81547 0.00185 0.00231 0.00113 0.00340 1.81887 A23 1.89841 0.00163 0.00153 0.01590 0.01740 1.91581 A24 2.03644 -0.00028 -0.00010 -0.00129 -0.00141 2.03504 A25 1.90504 -0.00318 -0.00239 -0.02055 -0.02294 1.88210 A26 1.89892 0.00137 0.00091 0.00411 0.00486 1.90378 A27 1.91941 -0.00139 -0.00194 -0.00175 -0.00368 1.91573 A28 1.84524 0.00227 0.00290 0.00274 0.00565 1.85088 A29 1.88465 0.00090 0.00072 0.01465 0.01539 1.90004 A30 2.00639 -0.00169 -0.00174 -0.00433 -0.00610 2.00030 A31 1.88956 0.00218 0.00194 0.00448 0.00631 1.89587 A32 1.91519 -0.00219 -0.00179 -0.01459 -0.01639 1.89881 A33 1.96004 0.00276 0.00235 0.00127 0.00343 1.96347 A34 1.94127 -0.00352 -0.00269 -0.01612 -0.01879 1.92248 A35 1.87939 0.00233 0.00190 0.01917 0.02112 1.90052 A36 1.81800 -0.00145 -0.00156 -0.00386 -0.00545 1.81255 A37 1.94797 -0.00167 -0.00106 -0.00669 -0.00776 1.94021 A38 1.91761 0.00134 0.00089 0.00497 0.00588 1.92349 A39 1.80990 -0.00038 -0.00067 0.00003 -0.00064 1.80925 A40 1.95204 0.00204 0.00183 0.00284 0.00466 1.95671 A41 1.94239 -0.00163 -0.00099 -0.00372 -0.00475 1.93764 A42 1.96750 -0.00215 -0.00162 -0.01133 -0.01295 1.95455 A43 1.91876 0.00206 0.00151 0.01080 0.01235 1.93111 A44 1.87419 0.00004 -0.00007 0.00139 0.00137 1.87556 A45 2.05658 -0.00767 -0.00287 -0.01622 -0.01905 2.03753 A46 2.10003 -0.00303 -0.00243 -0.00434 -0.00674 2.09328 A47 2.12645 0.01071 0.00531 0.02063 0.02586 2.15231 A48 2.29448 -0.00541 -0.00247 -0.01065 -0.01283 2.28165 A49 1.87214 -0.00179 -0.00362 0.00468 0.00090 1.87304 A50 2.11617 0.00720 0.00610 0.00600 0.01196 2.12814 A51 2.11514 0.00234 0.00459 -0.00350 0.00110 2.11624 A52 2.13030 0.00620 0.00193 0.01258 0.01452 2.14483 A53 2.03761 -0.00853 -0.00651 -0.00888 -0.01550 2.02211 A54 1.90558 0.00208 0.00178 0.00174 0.00340 1.90898 A55 2.32054 -0.00766 -0.00516 -0.01022 -0.01513 2.30541 A56 2.05676 0.00557 0.00338 0.00835 0.01159 2.06835 A57 1.96304 0.00221 -0.00075 0.00779 0.00685 1.96990 A58 2.16572 -0.00683 -0.00275 -0.01996 -0.02279 2.14293 A59 2.15435 0.00464 0.00352 0.01247 0.01590 2.17025 D1 -3.12745 -0.00054 -0.00061 -0.00187 -0.00250 -3.12995 D2 1.05929 0.00341 0.00334 0.00788 0.01151 1.07080 D3 -1.01641 -0.00279 -0.00273 -0.00213 -0.00513 -1.02155 D4 -1.06753 -0.00150 -0.00146 -0.01591 -0.01744 -1.08496 D5 -3.09731 0.00084 0.00073 -0.00141 -0.00074 -3.09804 D6 1.08392 -0.00018 0.00001 -0.01010 -0.00996 1.07396 D7 -2.89992 -0.00157 -0.00131 -0.00593 -0.00724 -2.90716 D8 -0.71490 -0.00132 -0.00106 -0.00481 -0.00590 -0.72081 D9 1.30669 0.00189 0.00176 0.00749 0.00932 1.31600 D10 2.78537 -0.00011 -0.00030 -0.00314 -0.00345 2.78192 D11 0.60960 0.00133 0.00111 0.00143 0.00258 0.61218 D12 -1.43937 0.00226 0.00136 0.00982 0.01114 -1.42822 D13 0.13602 -0.00150 -0.00132 -0.01791 -0.01916 0.11686 D14 -3.02251 -0.00097 -0.00084 -0.01284 -0.01375 -3.03626 D15 -2.98861 -0.00265 -0.00228 -0.03274 -0.03496 -3.02358 D16 0.13604 -0.00212 -0.00180 -0.02768 -0.02955 0.10650 D17 0.98640 -0.00075 -0.00051 -0.05044 -0.05099 0.93541 D18 -1.06361 -0.00225 -0.00203 -0.05376 -0.05577 -1.11938 D19 3.05885 -0.00122 -0.00118 -0.04113 -0.04239 3.01646 D20 -2.10253 -0.00066 -0.00037 -0.04991 -0.05025 -2.15278 D21 2.13065 -0.00216 -0.00190 -0.05323 -0.05504 2.07561 D22 -0.03008 -0.00112 -0.00104 -0.04059 -0.04165 -0.07173 D23 0.02825 -0.00165 -0.00136 -0.03343 -0.03481 -0.00656 D24 -3.08282 -0.00181 -0.00147 -0.03513 -0.03650 -3.11932 D25 3.12608 -0.00175 -0.00158 -0.03375 -0.03540 3.09069 D26 0.01502 -0.00190 -0.00169 -0.03544 -0.03709 -0.02207 D27 3.09321 0.00178 0.00143 0.02904 0.03048 3.12369 D28 -0.03616 0.00021 0.00008 0.00262 0.00290 -0.03326 D29 -0.00511 0.00166 0.00151 0.02907 0.03062 0.02551 D30 -3.13448 0.00009 0.00016 0.00264 0.00304 -3.13144 D31 3.03273 0.00200 0.00176 0.02998 0.03164 3.06437 D32 -0.09166 0.00161 0.00136 0.02510 0.02638 -0.06528 D33 -0.09925 0.00188 0.00157 0.03003 0.03167 -0.06758 D34 3.05955 0.00148 0.00117 0.02515 0.02641 3.08596 D35 -3.01594 -0.00258 -0.00208 -0.04283 -0.04460 -3.06054 D36 0.09155 -0.00257 -0.00212 -0.04101 -0.04294 0.04862 D37 0.11609 -0.00245 -0.00188 -0.04287 -0.04461 0.07149 D38 -3.05960 -0.00244 -0.00192 -0.04105 -0.04294 -3.10254 D39 -3.11180 0.00007 0.00000 0.00166 0.00151 -3.11029 D40 0.01217 0.00043 0.00041 0.00655 0.00682 0.01899 D41 -3.09459 -0.00056 -0.00040 -0.00790 -0.00819 -3.10278 D42 0.06394 -0.00137 -0.00120 -0.02105 -0.02230 0.04164 D43 0.01660 -0.00054 -0.00038 -0.01332 -0.01378 0.00282 D44 -3.09735 -0.00027 -0.00015 -0.00758 -0.00789 -3.10524 D45 -0.00720 -0.00062 -0.00066 -0.00971 -0.01048 -0.01768 D46 3.12227 0.00085 0.00060 0.01626 0.01729 3.13956 D47 1.06369 0.00126 0.00078 0.12343 0.12418 1.18787 D48 -3.13980 0.00203 0.00192 0.12276 0.12468 -3.01512 D49 -0.99172 -0.00032 -0.00013 0.10416 0.10398 -0.88774 D50 -3.12221 0.00207 0.00144 0.12770 0.12913 -2.99308 D51 -1.04252 0.00284 0.00258 0.12703 0.12963 -0.91289 D52 1.10557 0.00049 0.00053 0.10843 0.10892 1.21449 D53 -1.04079 -0.00082 -0.00110 0.10902 0.10795 -0.93283 D54 1.03890 -0.00005 0.00004 0.10835 0.10845 1.14736 D55 -3.09619 -0.00240 -0.00201 0.08975 0.08774 -3.00845 D56 0.52411 0.00201 0.00199 0.00753 0.00959 0.53369 D57 2.64900 0.00028 0.00060 -0.00455 -0.00391 2.64509 D58 -1.53787 0.00060 0.00108 -0.00340 -0.00227 -1.54015 D59 2.62220 0.00197 0.00125 0.01216 0.01344 2.63564 D60 -1.53610 0.00024 -0.00014 0.00007 -0.00006 -1.53616 D61 0.56022 0.00056 0.00034 0.00122 0.00158 0.56179 D62 -1.49712 -0.00139 -0.00128 -0.01306 -0.01435 -1.51147 D63 0.62777 -0.00312 -0.00267 -0.02514 -0.02784 0.59992 D64 2.72408 -0.00280 -0.00219 -0.02399 -0.02621 2.69787 D65 -2.35385 0.00231 0.00159 0.02327 0.02489 -2.32896 D66 -0.25122 -0.00136 -0.00136 0.00210 0.00074 -0.25048 D67 1.81685 -0.00146 -0.00176 0.00238 0.00068 1.81753 D68 1.80881 0.00347 0.00302 0.02618 0.02925 1.83805 D69 -2.37176 -0.00020 0.00007 0.00501 0.00510 -2.36665 D70 -0.30368 -0.00030 -0.00033 0.00528 0.00504 -0.29864 D71 -0.32553 0.00351 0.00313 0.03473 0.03780 -0.28773 D72 1.77710 -0.00016 0.00018 0.01356 0.01366 1.79075 D73 -2.43801 -0.00026 -0.00022 0.01383 0.01359 -2.42442 D74 1.95281 0.00057 0.00047 -0.01455 -0.01400 1.93882 D75 -0.16172 -0.00051 -0.00043 -0.01192 -0.01231 -0.17403 D76 -2.25210 -0.00056 -0.00032 -0.01369 -0.01394 -2.26604 D77 -0.16237 0.00001 0.00005 -0.00518 -0.00514 -0.16751 D78 -2.27690 -0.00107 -0.00086 -0.00255 -0.00346 -2.28036 D79 1.91591 -0.00112 -0.00075 -0.00432 -0.00509 1.91082 D80 -2.25112 0.00211 0.00173 0.00235 0.00412 -2.24700 D81 1.91754 0.00104 0.00082 0.00499 0.00580 1.92334 D82 -0.17284 0.00099 0.00093 0.00322 0.00417 -0.16867 D83 -0.02012 0.00162 0.00139 0.03125 0.03279 0.01267 D84 3.09859 0.00117 0.00106 0.02618 0.02735 3.12595 D85 -3.13496 0.00173 0.00145 0.03011 0.03178 -3.10318 D86 -0.01624 0.00128 0.00112 0.02504 0.02634 0.01010 D87 -0.07230 -0.00091 -0.00090 -0.01445 -0.01528 -0.08758 D88 3.09881 -0.00055 -0.00063 -0.00821 -0.00880 3.09001 D89 3.05219 -0.00014 -0.00006 -0.00135 -0.00106 3.05113 D90 -0.05987 0.00022 0.00021 0.00489 0.00541 -0.05446 Item Value Threshold Converged? Maximum Force 0.030641 0.002500 NO RMS Force 0.006378 0.001667 NO Maximum Displacement 0.336801 0.010000 NO RMS Displacement 0.069271 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.572277 0.000000 3 O 2.894074 3.512802 0.000000 4 O 8.719526 9.090267 6.430030 0.000000 5 N 6.401662 7.405399 5.084439 4.569033 0.000000 6 N 5.178537 4.714100 2.335947 4.577277 4.784088 7 N 5.282013 5.654112 3.158352 4.037694 2.311249 8 N 7.289198 7.955437 5.311297 2.274339 2.294877 9 N 7.089357 6.865615 4.434626 3.040356 5.417671 10 C 1.422363 3.476037 2.415304 8.415973 5.832360 11 C 4.262057 3.349611 1.428507 5.977685 5.378126 12 C 2.399721 2.478508 1.430219 7.769455 5.913685 13 C 3.808660 1.426767 2.384350 7.916989 6.003305 14 C 4.747589 2.431113 2.346818 6.699477 5.494994 15 C 6.263666 6.967960 4.440513 3.470950 1.344796 16 C 5.550703 5.567164 2.970971 3.581167 3.550578 17 C 7.590042 7.975620 5.303292 1.230546 3.581076 18 C 6.729452 6.801968 4.189995 2.359779 4.074921 19 C 6.231293 5.707590 3.486423 4.260177 5.711309 20 H 0.971514 5.276177 3.745650 9.262576 6.584531 21 H 4.320152 0.972302 3.927312 9.828104 7.831550 22 H 5.912680 6.903249 4.862831 5.466368 0.993539 23 H 7.208432 8.396135 6.016844 4.649464 0.993352 24 H 4.635431 4.964738 2.745031 5.031797 2.524256 25 H 2.080221 3.293984 3.351030 9.401297 6.615978 26 H 2.084076 4.024607 2.620046 7.909692 4.888860 27 H 4.591144 3.375831 2.075462 6.580584 6.439344 28 H 2.568485 2.491560 2.066951 8.433053 6.939056 29 H 4.026762 2.064063 3.021474 8.154544 5.654494 30 H 5.652203 2.468021 3.275027 7.136271 6.374861 31 H 5.206030 3.229282 2.846776 6.198083 4.688783 32 H 6.520963 5.717454 3.874754 5.151863 6.747637 6 7 8 9 10 6 N 0.000000 7 N 2.485006 0.000000 8 N 4.065768 2.354979 0.000000 9 N 2.248695 3.549923 3.729575 0.000000 10 C 4.677149 4.647736 6.860273 6.791685 0.000000 11 C 1.436968 3.149145 5.188015 3.628671 3.620876 12 C 3.557090 4.211035 6.501238 5.753522 1.521896 13 C 3.707479 4.296402 6.630395 5.937230 2.587688 14 C 2.536824 3.493118 5.669403 4.643220 3.690586 15 C 3.660023 1.369613 1.305855 4.079480 5.726208 16 C 1.364828 1.369017 2.717788 2.249770 5.030355 17 C 3.584269 2.808358 1.378010 2.579198 7.223729 18 C 2.217632 2.410777 2.399568 1.368744 6.344718 19 C 1.381523 3.530777 4.467845 1.316860 5.896443 20 H 5.990489 5.782905 7.696151 7.859325 1.942609 21 H 5.462812 6.231962 8.574127 7.659962 3.270450 22 H 4.956730 2.523664 3.203531 5.957442 5.239296 23 H 5.635038 3.209742 2.483840 6.002285 6.720849 24 H 2.779230 0.995625 3.250840 4.315872 3.842213 25 H 5.558747 5.536160 7.791815 7.739299 1.100477 26 H 4.616675 4.017148 6.157974 6.651721 1.099907 27 H 2.058485 4.182206 6.076322 3.885279 4.119598 28 H 4.047172 5.133610 7.360988 6.145436 2.143571 29 H 4.329419 4.309296 6.624242 6.522460 2.632369 30 H 3.055976 4.345649 6.352392 4.902005 4.611455 31 H 2.669776 2.878173 4.984857 4.591247 4.070183 32 H 2.155489 4.524389 5.528552 2.112089 6.251906 11 12 13 14 15 11 C 0.000000 12 C 2.287726 0.000000 13 C 2.422521 1.552943 0.000000 14 C 1.543967 2.432739 1.537353 0.000000 15 C 4.496457 5.489389 5.594398 4.817082 0.000000 16 C 2.521171 4.231257 4.360150 3.256437 2.338233 17 C 4.923222 6.611805 6.756691 5.603756 2.358635 18 C 3.624487 5.520632 5.675043 4.455099 2.731393 19 C 2.518791 4.708149 4.895570 3.651760 4.447681 20 H 5.137154 3.234821 4.513082 5.527860 6.630250 21 H 4.062805 2.646270 1.949201 3.264498 7.515939 22 H 5.287399 5.476870 5.513267 5.223751 2.054871 23 H 6.320516 6.871722 6.993836 6.475698 2.015932 24 H 2.963516 3.537620 3.562874 3.037965 2.073992 25 H 4.379980 2.143732 2.761996 4.147842 6.609450 26 H 3.794841 2.156535 2.882090 3.765757 4.953073 27 H 1.098103 2.661559 2.873957 2.167491 5.499537 28 H 2.709294 1.099811 2.172941 3.027745 6.432985 29 H 3.234162 2.203065 1.099483 2.177168 5.476990 30 H 2.201854 3.265788 2.194449 1.092784 5.623660 31 H 2.189030 3.101094 2.178478 1.093859 4.088309 32 H 2.829403 4.943162 5.140544 3.967538 5.502506 16 17 18 19 20 16 C 0.000000 17 C 2.442350 0.000000 18 C 1.388226 1.453302 0.000000 19 C 2.179238 3.572254 2.136458 0.000000 20 H 6.217822 8.130079 7.393431 7.077867 0.000000 21 H 6.263685 8.682612 7.545568 6.501027 4.917429 22 H 3.883034 4.405548 4.671977 6.051952 6.025616 23 H 4.342860 3.858829 4.639259 6.450744 7.322094 24 H 2.066403 3.803216 3.312110 4.039471 5.097756 25 H 5.961593 8.195241 7.308462 6.786954 2.318864 26 H 4.670180 6.696939 5.996439 5.922266 2.306028 27 H 3.364575 5.633278 4.235167 2.600166 5.535602 28 H 4.946194 7.330285 6.132614 4.983903 3.471346 29 H 4.690964 6.958523 6.051773 5.617092 4.539262 30 H 3.919071 6.135607 4.930334 3.865134 6.465205 31 H 2.923804 5.079311 4.132086 3.858570 5.879819 32 H 3.203489 4.579010 3.171089 1.067780 7.426091 21 22 23 24 25 21 H 0.000000 22 H 7.244038 0.000000 23 H 8.810689 1.715242 0.000000 24 H 5.459497 2.328618 3.510929 0.000000 25 H 2.806791 5.922716 7.501293 4.657500 0.000000 26 H 3.929975 4.226385 5.752465 3.144808 1.782545 27 H 4.093664 6.375378 7.365416 4.055852 4.789733 28 H 2.546824 6.544491 7.888313 4.551945 2.522410 29 H 2.303682 5.026002 6.622273 3.434063 2.620986 30 H 3.427332 6.150996 7.335688 4.005941 4.940371 31 H 3.990056 4.417720 5.653239 2.413702 4.551271 32 H 6.515340 7.040477 7.505375 4.930139 7.079165 26 27 28 29 30 26 H 0.000000 27 H 4.532034 0.000000 28 H 3.054385 2.626672 0.000000 29 H 2.603635 3.873812 3.008982 0.000000 30 H 4.788559 2.392325 3.603397 2.867927 0.000000 31 H 3.842090 3.049880 3.906429 2.309316 1.762972 32 H 6.450122 2.467870 4.991351 6.000950 3.972655 31 32 31 H 0.000000 32 H 4.402707 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.468501 1.664752 2.090383 2 8 0 4.072571 -1.123895 -1.482328 3 8 0 1.596786 -0.127441 0.801823 4 8 0 -4.808446 -0.440470 0.332453 5 7 0 -2.049344 2.997515 -0.869077 6 7 0 -0.319618 -1.328547 0.217536 7 7 0 -1.095626 0.931336 -0.465102 8 7 0 -3.418811 1.259060 -0.261795 9 7 0 -2.339787 -2.168314 0.737474 10 6 0 3.371996 1.505818 0.680226 11 6 0 1.107928 -1.253536 0.071369 12 6 0 2.943516 0.079463 0.367041 13 6 0 2.968529 -0.286717 -1.141905 14 6 0 1.646005 -1.039618 -1.359905 15 6 0 -2.221776 1.708352 -0.527316 16 6 0 -1.246492 -0.357419 -0.028572 17 6 0 -3.662935 -0.039594 0.129117 18 6 0 -2.491503 -0.885519 0.284838 19 6 0 -1.044216 -2.401190 0.700236 20 1 0 3.732388 2.585199 2.254642 21 1 0 4.882914 -0.621706 -1.291223 22 1 0 -1.170293 3.355511 -1.162724 23 1 0 -2.832634 3.606659 -0.822722 24 1 0 -0.200188 1.285929 -0.717540 25 1 0 4.346965 1.691803 0.204942 26 1 0 2.642827 2.212084 0.256791 27 1 0 1.537063 -2.177218 0.481838 28 1 0 3.603000 -0.612780 0.910606 29 1 0 2.999542 0.615873 -1.768987 30 1 0 1.795327 -1.984232 -1.888663 31 1 0 0.952582 -0.437101 -1.953762 32 1 0 -0.588801 -3.321177 0.994131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6537130 0.2272398 0.1972476 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1495.6824133287 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -963.492337631 A.U. after 13 cycles Convg = 0.5280D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020986042 RMS 0.003969252 Step number 3 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00248 0.00291 0.00961 0.01176 0.01338 Eigenvalues --- 0.01379 0.01821 0.02266 0.02285 0.02341 Eigenvalues --- 0.02384 0.02412 0.02445 0.02498 0.02635 Eigenvalues --- 0.02895 0.02915 0.03023 0.03260 0.03300 Eigenvalues --- 0.03491 0.04207 0.04605 0.04801 0.05147 Eigenvalues --- 0.05261 0.05365 0.05857 0.05912 0.06139 Eigenvalues --- 0.06826 0.07872 0.08279 0.08792 0.11289 Eigenvalues --- 0.12416 0.13700 0.15277 0.15515 0.15999 Eigenvalues --- 0.16000 0.16000 0.16011 0.16038 0.16688 Eigenvalues --- 0.19172 0.20502 0.22127 0.22781 0.23715 Eigenvalues --- 0.24803 0.24961 0.24988 0.24998 0.25110 Eigenvalues --- 0.25288 0.26059 0.27235 0.28004 0.28183 Eigenvalues --- 0.33937 0.34111 0.34309 0.34500 0.34507 Eigenvalues --- 0.34541 0.34600 0.38202 0.38564 0.38967 Eigenvalues --- 0.40202 0.41184 0.41710 0.44218 0.44756 Eigenvalues --- 0.49085 0.50591 0.51267 0.51375 0.52784 Eigenvalues --- 0.54960 0.56232 0.58948 0.60688 0.61085 Eigenvalues --- 0.61255 0.62510 0.68720 0.73052 0.98024 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.929 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.35880 -1.35880 Cosine: 0.929 > 0.500 Length: 1.077 GDIIS step was calculated using 2 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.12009083 RMS(Int)= 0.00503718 Iteration 2 RMS(Cart)= 0.00695151 RMS(Int)= 0.00031304 Iteration 3 RMS(Cart)= 0.00004382 RMS(Int)= 0.00031162 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031162 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68788 -0.00298 -0.00471 -0.01153 -0.01623 2.67164 R2 1.83590 -0.00209 -0.00556 -0.00038 -0.00594 1.82995 R3 2.69620 -0.00213 -0.00251 -0.00977 -0.01228 2.68392 R4 1.83738 -0.00173 -0.00506 0.00028 -0.00478 1.83260 R5 2.69949 -0.00095 -0.00395 -0.00263 -0.00655 2.69293 R6 2.70272 0.00033 -0.00031 0.00219 0.00182 2.70455 R7 2.32539 -0.00697 -0.00786 -0.00972 -0.01758 2.30782 R8 2.54130 0.01990 0.02901 0.01749 0.04650 2.58779 R9 1.87752 0.01259 0.02257 0.00780 0.03037 1.90789 R10 1.87716 0.01339 0.02294 0.01015 0.03309 1.91025 R11 2.71548 0.00079 0.00187 0.00207 0.00394 2.71942 R12 2.57915 0.00559 0.01263 0.00436 0.01702 2.59618 R13 2.61070 0.00962 0.01939 0.01223 0.03183 2.64253 R14 2.58819 0.01584 0.02714 0.01531 0.04242 2.63061 R15 2.58707 0.00666 0.01237 0.00374 0.01596 2.60303 R16 1.88146 0.01346 0.02404 0.00852 0.03256 1.91402 R17 2.46771 -0.00426 -0.00847 -0.00653 -0.01490 2.45281 R18 2.60406 0.02099 0.03533 0.02586 0.06135 2.66541 R19 2.58655 0.01063 0.01799 0.01437 0.03221 2.61876 R20 2.48851 -0.01054 -0.02529 -0.00833 -0.03352 2.45499 R21 2.87597 -0.00386 -0.01868 0.00296 -0.01572 2.86025 R22 2.07960 0.00221 0.00666 0.00355 0.01020 2.08980 R23 2.07852 0.00161 0.00589 0.00048 0.00637 2.08490 R24 2.91767 -0.00012 -0.00108 -0.00217 -0.00330 2.91437 R25 2.07511 0.00029 0.00066 0.00114 0.00180 2.07692 R26 2.93464 0.00139 0.00548 0.00713 0.01265 2.94729 R27 2.07834 0.00058 0.00302 -0.00113 0.00189 2.08023 R28 2.90518 -0.00082 -0.00159 0.00216 0.00061 2.90578 R29 2.07772 0.00103 0.00389 0.00023 0.00412 2.08185 R30 2.06506 -0.00009 -0.00013 -0.00056 -0.00069 2.06437 R31 2.06709 0.00039 0.00104 0.00095 0.00200 2.06909 R32 2.62337 -0.00596 -0.01511 -0.01303 -0.02844 2.59493 R33 2.74634 0.01381 0.03255 0.01027 0.04286 2.78920 R34 2.01781 0.01019 0.02471 0.00880 0.03351 2.05132 A1 1.86703 0.00333 0.02286 0.00864 0.03151 1.89854 A2 1.87020 0.00311 0.02045 0.00701 0.02746 1.89767 A3 1.85546 -0.00145 -0.01130 0.00301 -0.00840 1.84706 A4 2.13409 0.00399 0.02546 0.00927 0.03436 2.16845 A5 2.06563 -0.00365 -0.02589 -0.00895 -0.03522 2.03041 A6 2.08346 -0.00033 0.00060 -0.00029 -0.00006 2.08340 A7 2.23849 0.00173 0.01449 -0.00450 0.00908 2.24757 A8 2.21071 -0.00033 -0.00323 0.00628 0.00214 2.21284 A9 1.83306 -0.00137 -0.01128 0.00137 -0.01071 1.82235 A10 2.04647 -0.00588 -0.03272 -0.00697 -0.04098 2.00549 A11 2.12460 0.00378 0.01840 0.01097 0.02921 2.15382 A12 2.11207 0.00210 0.01432 -0.00448 0.00974 2.12181 A13 2.14637 -0.00179 -0.00961 0.00494 -0.00516 2.14122 A14 1.83945 0.00065 -0.00406 0.00395 -0.00040 1.83905 A15 1.90482 -0.00312 -0.01500 0.00328 -0.01162 1.89320 A16 1.92750 0.00250 0.02253 0.00459 0.02690 1.95440 A17 1.93360 0.00277 0.03117 -0.00980 0.02111 1.95471 A18 1.89542 -0.00070 -0.01919 0.01676 -0.00248 1.89294 A19 1.91340 -0.00108 -0.01103 -0.00943 -0.02049 1.89291 A20 1.88867 -0.00041 -0.00885 -0.00505 -0.01471 1.87395 A21 1.90616 -0.00013 0.00237 -0.00147 0.00087 1.90702 A22 1.81887 0.00085 0.00462 -0.00874 -0.00450 1.81436 A23 1.91581 0.00060 0.02365 -0.00074 0.02283 1.93864 A24 2.03504 -0.00099 -0.00191 -0.01391 -0.01576 2.01928 A25 1.88210 -0.00147 -0.03117 0.00628 -0.02478 1.85732 A26 1.90378 0.00131 0.00660 0.01846 0.02461 1.92839 A27 1.91573 -0.00010 -0.00500 0.01299 0.00801 1.92374 A28 1.85088 0.00052 0.00767 -0.00687 0.00074 1.85162 A29 1.90004 0.00030 0.02091 -0.01449 0.00640 1.90644 A30 2.00030 -0.00060 -0.00829 0.00914 0.00084 2.00114 A31 1.89587 0.00069 0.00857 -0.00584 0.00250 1.89837 A32 1.89881 -0.00078 -0.02227 0.00380 -0.01849 1.88031 A33 1.96347 0.00150 0.00466 -0.00230 0.00172 1.96519 A34 1.92248 -0.00192 -0.02553 -0.00184 -0.02732 1.89516 A35 1.90052 0.00116 0.02870 -0.00181 0.02708 1.92759 A36 1.81255 -0.00078 -0.00740 -0.00129 -0.00893 1.80362 A37 1.94021 -0.00097 -0.01055 0.00153 -0.00895 1.93126 A38 1.92349 0.00089 0.00799 0.00597 0.01407 1.93756 A39 1.80925 -0.00006 -0.00087 -0.00092 -0.00198 1.80728 A40 1.95671 0.00111 0.00633 0.00453 0.01091 1.96762 A41 1.93764 -0.00123 -0.00646 -0.01449 -0.02098 1.91666 A42 1.95455 -0.00141 -0.01760 -0.00581 -0.02336 1.93119 A43 1.93111 0.00128 0.01678 0.00533 0.02231 1.95342 A44 1.87556 0.00029 0.00186 0.01054 0.01256 1.88812 A45 2.03753 -0.00376 -0.02589 -0.00100 -0.02664 2.01088 A46 2.09328 -0.00145 -0.00916 -0.00007 -0.00898 2.08430 A47 2.15231 0.00521 0.03514 0.00094 0.03556 2.18787 A48 2.28165 -0.00421 -0.01743 -0.01326 -0.03029 2.25136 A49 1.87304 -0.00067 0.00122 0.00251 0.00371 1.87676 A50 2.12814 0.00487 0.01625 0.00981 0.02511 2.15325 A51 2.11624 0.00179 0.00149 0.00440 0.00597 2.12221 A52 2.14483 0.00389 0.01973 0.00792 0.02774 2.17257 A53 2.02211 -0.00569 -0.02106 -0.01232 -0.03384 1.98828 A54 1.90898 0.00098 0.00462 -0.00080 0.00357 1.91255 A55 2.30541 -0.00434 -0.02056 -0.00341 -0.02355 2.28186 A56 2.06835 0.00335 0.01574 0.00528 0.02043 2.08878 A57 1.96990 0.00040 0.00931 -0.00510 0.00416 1.97406 A58 2.14293 -0.00410 -0.03097 -0.01280 -0.04398 2.09895 A59 2.17025 0.00369 0.02160 0.01841 0.03979 2.21004 D1 -3.12995 0.00024 -0.00340 0.03368 0.03031 -3.09964 D2 1.07080 0.00152 0.01563 0.00827 0.02437 1.09516 D3 -1.02155 -0.00138 -0.00698 0.01793 0.01045 -1.01110 D4 -1.08496 -0.00089 -0.02370 -0.02081 -0.04466 -1.12963 D5 -3.09804 0.00038 -0.00100 -0.01666 -0.01783 -3.11587 D6 1.07396 -0.00026 -0.01353 -0.02174 -0.03496 1.03900 D7 -2.90716 -0.00029 -0.00984 0.00198 -0.00777 -2.91493 D8 -0.72081 -0.00103 -0.00802 -0.02078 -0.02878 -0.74959 D9 1.31600 0.00122 0.01266 -0.00435 0.00847 1.32448 D10 2.78192 0.00033 -0.00469 0.01921 0.01449 2.79641 D11 0.61218 0.00080 0.00350 0.00472 0.00818 0.62036 D12 -1.42822 0.00128 0.01514 0.01110 0.02622 -1.40200 D13 0.11686 -0.00094 -0.02604 -0.01170 -0.03769 0.07917 D14 -3.03626 -0.00083 -0.01868 -0.02384 -0.04258 -3.07884 D15 -3.02358 -0.00190 -0.04751 -0.03823 -0.08567 -3.10925 D16 0.10650 -0.00179 -0.04015 -0.05037 -0.09057 0.01593 D17 0.93541 -0.00055 -0.06928 -0.02990 -0.09906 0.83635 D18 -1.11938 -0.00091 -0.07578 -0.00833 -0.08371 -1.20309 D19 3.01646 -0.00075 -0.05759 -0.02797 -0.08559 2.93087 D20 -2.15278 -0.00117 -0.06828 -0.12013 -0.18861 -2.34139 D21 2.07561 -0.00154 -0.07478 -0.09855 -0.17326 1.90235 D22 -0.07173 -0.00138 -0.05660 -0.11820 -0.17514 -0.24688 D23 -0.00656 -0.00119 -0.04730 -0.04320 -0.09008 -0.09664 D24 -3.11932 -0.00088 -0.04960 -0.00514 -0.05480 3.10906 D25 3.09069 -0.00066 -0.04810 0.03189 -0.01584 3.07485 D26 -0.02207 -0.00035 -0.05040 0.06996 0.01943 -0.00264 D27 3.12369 0.00087 0.04142 0.00548 0.04660 -3.11289 D28 -0.03326 0.00043 0.00394 0.04131 0.04528 0.01202 D29 0.02551 0.00028 0.04161 -0.06768 -0.02591 -0.00040 D30 -3.13144 -0.00015 0.00413 -0.03185 -0.02723 3.12451 D31 3.06437 0.00114 0.04299 0.01243 0.05487 3.11924 D32 -0.06528 0.00108 0.03584 0.02503 0.06046 -0.00482 D33 -0.06758 0.00176 0.04303 0.07015 0.11343 0.04585 D34 3.08596 0.00170 0.03588 0.08275 0.11902 -3.07821 D35 -3.06054 -0.00116 -0.06060 0.01249 -0.04770 -3.10824 D36 0.04862 -0.00161 -0.05834 -0.03051 -0.08848 -0.03986 D37 0.07149 -0.00176 -0.06061 -0.04469 -0.10495 -0.03347 D38 -3.10254 -0.00222 -0.05835 -0.08769 -0.14573 3.03491 D39 -3.11029 0.00008 0.00205 0.00976 0.01143 -3.09886 D40 0.01899 0.00013 0.00927 -0.00323 0.00553 0.02452 D41 -3.10278 -0.00040 -0.01113 -0.01274 -0.02372 -3.12650 D42 0.04164 -0.00086 -0.03030 -0.01266 -0.04310 -0.00146 D43 0.00282 -0.00019 -0.01872 0.01114 -0.00766 -0.00484 D44 -3.10524 -0.00043 -0.01072 -0.02899 -0.03937 3.13858 D45 -0.01768 -0.00005 -0.01424 0.03537 0.02087 0.00320 D46 3.13956 0.00047 0.02349 -0.00079 0.02318 -3.12044 D47 1.18787 0.00028 0.16874 -0.21628 -0.04751 1.14037 D48 -3.01512 0.00047 0.16942 -0.20959 -0.04012 -3.05524 D49 -0.88774 -0.00044 0.14128 -0.20281 -0.06156 -0.94930 D50 -2.99308 0.00104 0.17546 -0.19868 -0.02329 -3.01638 D51 -0.91289 0.00123 0.17614 -0.19200 -0.01591 -0.92880 D52 1.21449 0.00032 0.14801 -0.18522 -0.03735 1.17714 D53 -0.93283 -0.00049 0.14668 -0.20038 -0.05360 -0.98644 D54 1.14736 -0.00030 0.14736 -0.19369 -0.04622 1.10114 D55 -3.00845 -0.00120 0.11923 -0.18691 -0.06766 -3.07611 D56 0.53369 0.00120 0.01302 0.02606 0.03929 0.57298 D57 2.64509 0.00005 -0.00531 0.02091 0.01570 2.66079 D58 -1.54015 0.00033 -0.00309 0.02740 0.02444 -1.51571 D59 2.63564 0.00108 0.01826 0.00965 0.02810 2.66374 D60 -1.53616 -0.00007 -0.00008 0.00450 0.00452 -1.53164 D61 0.56179 0.00021 0.00214 0.01099 0.01325 0.57505 D62 -1.51147 -0.00055 -0.01949 0.02291 0.00337 -1.50809 D63 0.59992 -0.00169 -0.03783 0.01776 -0.02021 0.57971 D64 2.69787 -0.00141 -0.03561 0.02425 -0.01148 2.68640 D65 -2.32896 0.00144 0.03382 0.01821 0.05209 -2.27687 D66 -0.25048 -0.00057 0.00101 0.01404 0.01506 -0.23542 D67 1.81753 -0.00044 0.00092 0.02110 0.02218 1.83971 D68 1.83805 0.00157 0.03974 0.00111 0.04092 1.87897 D69 -2.36665 -0.00044 0.00693 -0.00306 0.00389 -2.36277 D70 -0.29864 -0.00031 0.00685 0.00400 0.01101 -0.28764 D71 -0.28773 0.00168 0.05136 -0.00044 0.05083 -0.23690 D72 1.79075 -0.00033 0.01856 -0.00460 0.01380 1.80455 D73 -2.42442 -0.00021 0.01847 0.00245 0.02092 -2.40350 D74 1.93882 0.00027 -0.01902 -0.02800 -0.04670 1.89212 D75 -0.17403 -0.00028 -0.01673 -0.02981 -0.04643 -0.22046 D76 -2.26604 -0.00058 -0.01894 -0.04294 -0.06168 -2.32772 D77 -0.16751 -0.00008 -0.00699 -0.02362 -0.03057 -0.19807 D78 -2.28036 -0.00063 -0.00470 -0.02544 -0.03029 -2.31065 D79 1.91082 -0.00094 -0.00691 -0.03857 -0.04554 1.86528 D80 -2.24700 0.00106 0.00560 -0.02761 -0.02185 -2.26884 D81 1.92334 0.00051 0.00788 -0.02942 -0.02157 1.90177 D82 -0.16867 0.00020 0.00567 -0.04255 -0.03682 -0.20549 D83 0.01267 0.00039 0.04455 -0.05261 -0.00797 0.00470 D84 3.12595 0.00043 0.03717 -0.01889 0.01876 -3.13848 D85 -3.10318 0.00084 0.04318 -0.01817 0.02594 -3.07724 D86 0.01010 0.00088 0.03579 0.01555 0.05267 0.06277 D87 -0.08758 -0.00001 -0.02076 0.04939 0.02863 -0.05895 D88 3.09001 -0.00021 -0.01196 0.00642 -0.00539 3.08462 D89 3.05113 0.00046 -0.00144 0.04931 0.04861 3.09975 D90 -0.05446 0.00026 0.00735 0.00633 0.01459 -0.03987 Item Value Threshold Converged? Maximum Force 0.020986 0.002500 NO RMS Force 0.003969 0.001667 NO Maximum Displacement 0.708496 0.010000 NO RMS Displacement 0.120512 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.587090 0.000000 3 O 2.851654 3.494327 0.000000 4 O 8.736796 9.061722 6.470982 0.000000 5 N 6.195726 7.514370 5.014656 4.602367 0.000000 6 N 5.134964 4.659238 2.335548 4.604972 4.804171 7 N 5.060615 5.697166 3.041051 4.086172 2.331807 8 N 7.211372 7.983289 5.301212 2.299069 2.303530 9 N 7.135104 6.762450 4.486569 3.072654 5.451589 10 C 1.413773 3.492255 2.415940 8.482480 5.783869 11 C 4.215825 3.296244 1.425039 6.007867 5.403431 12 C 2.376066 2.480307 1.431184 7.809094 5.892632 13 C 3.797092 1.420269 2.391241 7.942295 6.107753 14 C 4.709986 2.402842 2.338634 6.693412 5.605895 15 C 6.113466 7.030661 4.384151 3.480955 1.369401 16 C 5.471203 5.563916 2.948968 3.597463 3.566732 17 C 7.582512 7.975209 5.334767 1.221243 3.623122 18 C 6.697521 6.746927 4.193436 2.389727 4.090086 19 C 6.298042 5.608415 3.564625 4.276652 5.741869 20 H 0.968368 5.321072 3.706418 9.277140 6.358608 21 H 4.399574 0.969772 3.950524 9.844651 7.971111 22 H 5.624066 7.069416 4.775906 5.527319 1.009610 23 H 7.094415 8.513441 5.997812 4.652288 1.010862 24 H 4.243300 5.068254 2.519054 5.097477 2.563869 25 H 2.095710 3.324467 3.355810 9.475551 6.630785 26 H 2.093904 4.001632 2.627958 7.999587 4.868863 27 H 4.567428 3.327878 2.089281 6.589704 6.443912 28 H 2.572822 2.470366 2.073141 8.469663 6.899483 29 H 4.008511 2.079381 3.034014 8.208063 5.821243 30 H 5.621842 2.411390 3.275042 7.117929 6.513450 31 H 5.147218 3.236925 2.812686 6.157670 4.831276 32 H 6.615060 5.535187 3.956015 5.203996 6.785852 6 7 8 9 10 6 N 0.000000 7 N 2.483216 0.000000 8 N 4.089317 2.390323 0.000000 9 N 2.251429 3.572300 3.766429 0.000000 10 C 4.682106 4.561444 6.877445 6.851444 0.000000 11 C 1.439053 3.144028 5.214820 3.630661 3.612690 12 C 3.554108 4.148232 6.512271 5.781283 1.513578 13 C 3.706984 4.354828 6.685121 5.910925 2.587086 14 C 2.524659 3.579034 5.710775 4.575769 3.679922 15 C 3.664379 1.392061 1.297970 4.089003 5.705041 16 C 1.373837 1.377465 2.729915 2.254221 5.031658 17 C 3.613828 2.865738 1.410473 2.601683 7.283420 18 C 2.215741 2.421559 2.419949 1.385790 6.365692 19 C 1.398366 3.546127 4.494663 1.299125 5.968037 20 H 5.948195 5.557218 7.610486 7.905233 1.953944 21 H 5.440760 6.296825 8.641212 7.601430 3.338705 22 H 5.003898 2.567248 3.238735 6.018579 5.143007 23 H 5.662591 3.240359 2.465726 6.031317 6.742457 24 H 2.779946 1.012855 3.303968 4.343073 3.640822 25 H 5.567330 5.502164 7.838558 7.786968 1.105876 26 H 4.632656 3.955405 6.201952 6.726656 1.103280 27 H 2.042738 4.156257 6.082925 3.865657 4.125721 28 H 4.036582 5.055056 7.362778 6.172423 2.138892 29 H 4.352398 4.421800 6.718025 6.517158 2.624857 30 H 3.048632 4.460492 6.402984 4.805387 4.596700 31 H 2.634202 3.001165 5.014145 4.484565 4.054063 32 H 2.159551 4.538478 5.577290 2.132769 6.314547 11 12 13 14 15 11 C 0.000000 12 C 2.278515 0.000000 13 C 2.419513 1.559638 0.000000 14 C 1.542219 2.429724 1.537673 0.000000 15 C 4.510408 5.475772 5.671555 4.892875 0.000000 16 C 2.536658 4.229535 4.396854 3.289112 2.334591 17 C 4.958434 6.650848 6.803098 5.624298 2.377251 18 C 3.624734 5.523066 5.673000 4.429395 2.721947 19 C 2.537007 4.754154 4.876297 3.587838 4.455754 20 H 5.096790 3.223954 4.522160 5.503964 6.471732 21 H 4.038243 2.687136 1.960126 3.252702 7.612471 22 H 5.335996 5.445621 5.659527 5.396166 2.109624 23 H 6.361821 6.896910 7.110009 6.575949 2.031066 24 H 2.951890 3.405839 3.668301 3.217303 2.125136 25 H 4.373492 2.138633 2.766006 4.147279 6.635789 26 H 3.787391 2.136686 2.842412 3.723083 4.962058 27 H 1.099056 2.673190 2.886661 2.184701 5.490787 28 H 2.691531 1.100811 2.165677 3.020911 6.403046 29 H 3.248090 2.204129 1.101666 2.189298 5.608110 30 H 2.207735 3.263530 2.177736 1.092419 5.718765 31 H 2.173056 3.090076 2.195553 1.094916 4.179532 32 H 2.815395 4.971006 5.061334 3.838031 5.522108 16 17 18 19 20 16 C 0.000000 17 C 2.463974 0.000000 18 C 1.373175 1.475982 0.000000 19 C 2.190718 3.588301 2.135996 0.000000 20 H 6.137407 8.119501 7.359651 7.143264 0.000000 21 H 6.293011 8.725067 7.530198 6.445647 5.032544 22 H 3.931361 4.477609 4.715363 6.112063 5.700623 23 H 4.359407 3.874898 4.647238 6.481990 7.194921 24 H 2.093841 3.877020 3.334627 4.059283 4.700717 25 H 5.983187 8.269652 7.336069 6.841747 2.368149 26 H 4.690320 6.782450 6.037691 5.999823 2.337801 27 H 3.358480 5.644098 4.215672 2.601689 5.513647 28 H 4.934064 7.361359 6.129929 5.031943 3.480171 29 H 4.760674 7.038626 6.077741 5.613569 4.546049 30 H 3.962153 6.151096 4.901321 3.767972 6.447250 31 H 2.941757 5.073951 4.075313 3.755840 5.836314 32 H 3.221239 4.622675 3.197943 1.085512 7.519852 21 22 23 24 25 21 H 0.000000 22 H 7.429061 0.000000 23 H 8.970404 1.744198 0.000000 24 H 5.564477 2.386507 3.567456 0.000000 25 H 2.884476 5.907360 7.578543 4.550281 0.000000 26 H 3.958967 4.147203 5.806922 2.963081 1.780075 27 H 4.066082 6.403921 7.386469 4.017769 4.792087 28 H 2.554307 6.491360 7.897459 4.398890 2.503389 29 H 2.329565 5.245485 6.795763 3.624127 2.619496 30 H 3.372489 6.362986 7.451400 4.226328 4.928292 31 H 4.014367 4.647770 5.765579 2.705297 4.560846 32 H 6.379004 7.100805 7.550741 4.936015 7.108174 26 27 28 29 30 26 H 0.000000 27 H 4.538182 0.000000 28 H 3.045268 2.628239 0.000000 29 H 2.547716 3.896658 2.995930 0.000000 30 H 4.737208 2.420285 3.598184 2.856350 0.000000 31 H 3.788503 3.050781 3.894815 2.350915 1.771622 32 H 6.514583 2.438539 5.026698 5.933754 3.781828 31 32 31 H 0.000000 32 H 4.244863 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.403626 1.892706 1.872131 2 8 0 4.057709 -1.334877 -1.321029 3 8 0 1.593263 -0.019997 0.778475 4 8 0 -4.834945 -0.487663 0.201384 5 7 0 -2.047318 3.020708 -0.848502 6 7 0 -0.303949 -1.301583 0.317057 7 7 0 -1.056703 0.973276 -0.334664 8 7 0 -3.430811 1.251200 -0.337579 9 7 0 -2.331868 -2.192394 0.720709 10 6 0 3.388478 1.571798 0.495345 11 6 0 1.127068 -1.228317 0.184032 12 6 0 2.948258 0.131645 0.343409 13 6 0 2.996760 -0.412904 -1.117271 14 6 0 1.661819 -1.162378 -1.261005 15 6 0 -2.227095 1.708186 -0.501767 16 6 0 -1.244151 -0.338663 0.040951 17 6 0 -3.693707 -0.073877 0.067995 18 6 0 -2.480022 -0.885479 0.284317 19 6 0 -1.051093 -2.409849 0.728092 20 1 0 3.647940 2.824371 1.972381 21 1 0 4.900856 -0.869335 -1.207752 22 1 0 -1.149483 3.438549 -1.045005 23 1 0 -2.885301 3.577611 -0.945884 24 1 0 -0.130110 1.373537 -0.418887 25 1 0 4.387033 1.683273 0.033369 26 1 0 2.690452 2.211939 -0.070523 27 1 0 1.532814 -2.107098 0.704645 28 1 0 3.600616 -0.505102 0.960472 29 1 0 3.063840 0.416574 -1.839167 30 1 0 1.820153 -2.150931 -1.698123 31 1 0 0.953629 -0.618202 -1.894392 32 1 0 -0.553002 -3.335967 0.997438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6520329 0.2303504 0.1945009 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1493.5061070145 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -963.498988868 A.U. after 14 cycles Convg = 0.4196D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003520767 RMS 0.000901200 Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 5.86D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00251 0.00293 0.00978 0.01034 0.01337 Eigenvalues --- 0.01380 0.01781 0.02177 0.02290 0.02331 Eigenvalues --- 0.02355 0.02392 0.02425 0.02549 0.02633 Eigenvalues --- 0.02900 0.02932 0.03019 0.03261 0.03309 Eigenvalues --- 0.03588 0.04251 0.04613 0.04888 0.05247 Eigenvalues --- 0.05305 0.05431 0.05992 0.06033 0.06099 Eigenvalues --- 0.06785 0.07812 0.08163 0.08745 0.11100 Eigenvalues --- 0.12247 0.13676 0.15229 0.15654 0.15996 Eigenvalues --- 0.16000 0.16002 0.16011 0.16166 0.16691 Eigenvalues --- 0.19170 0.20415 0.22091 0.23365 0.23694 Eigenvalues --- 0.24772 0.24974 0.24997 0.25001 0.25116 Eigenvalues --- 0.25419 0.26043 0.27203 0.27981 0.28278 Eigenvalues --- 0.33940 0.34111 0.34319 0.34506 0.34509 Eigenvalues --- 0.34568 0.34613 0.38137 0.38553 0.39409 Eigenvalues --- 0.40213 0.41312 0.41686 0.44365 0.45387 Eigenvalues --- 0.49694 0.51177 0.51289 0.51400 0.52378 Eigenvalues --- 0.55339 0.56173 0.58668 0.60691 0.61090 Eigenvalues --- 0.61256 0.63194 0.69228 0.73882 0.98357 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.633 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.02145 -0.02145 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.09083466 RMS(Int)= 0.00207541 Iteration 2 RMS(Cart)= 0.00346411 RMS(Int)= 0.00013070 Iteration 3 RMS(Cart)= 0.00000510 RMS(Int)= 0.00013065 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67164 -0.00083 -0.00035 -0.00361 -0.00396 2.66768 R2 1.82995 0.00067 -0.00013 0.00072 0.00059 1.83055 R3 2.68392 0.00028 -0.00026 -0.00054 -0.00080 2.68312 R4 1.83260 0.00050 -0.00010 0.00051 0.00041 1.83301 R5 2.69293 0.00009 -0.00014 -0.00060 -0.00070 2.69224 R6 2.70455 -0.00016 0.00004 0.00063 0.00067 2.70522 R7 2.30782 -0.00331 -0.00038 -0.00500 -0.00537 2.30244 R8 2.58779 -0.00179 0.00100 0.00255 0.00355 2.59134 R9 1.90789 -0.00321 0.00065 -0.00179 -0.00114 1.90675 R10 1.91025 -0.00282 0.00071 -0.00082 -0.00011 1.91014 R11 2.71942 0.00103 0.00008 0.00301 0.00310 2.72251 R12 2.59618 -0.00108 0.00037 -0.00056 -0.00019 2.59599 R13 2.64253 0.00004 0.00068 0.00339 0.00402 2.64655 R14 2.63061 -0.00104 0.00091 0.00277 0.00376 2.63437 R15 2.60303 -0.00236 0.00034 -0.00251 -0.00209 2.60094 R16 1.91402 -0.00297 0.00070 -0.00112 -0.00042 1.91360 R17 2.45281 -0.00187 -0.00032 -0.00380 -0.00410 2.44870 R18 2.66541 0.00241 0.00132 0.01052 0.01177 2.67718 R19 2.61876 -0.00016 0.00069 0.00329 0.00401 2.62278 R20 2.45499 0.00352 -0.00072 0.00364 0.00289 2.45788 R21 2.86025 0.00136 -0.00034 0.00318 0.00284 2.86309 R22 2.08980 -0.00101 0.00022 -0.00188 -0.00167 2.08814 R23 2.08490 0.00065 0.00014 0.00261 0.00275 2.08764 R24 2.91437 0.00039 -0.00007 -0.00009 -0.00016 2.91421 R25 2.07692 -0.00019 0.00004 -0.00038 -0.00034 2.07657 R26 2.94729 0.00058 0.00027 0.00448 0.00472 2.95201 R27 2.08023 -0.00002 0.00004 0.00013 0.00017 2.08040 R28 2.90578 -0.00003 0.00001 -0.00091 -0.00092 2.90486 R29 2.08185 -0.00044 0.00009 -0.00087 -0.00078 2.08107 R30 2.06437 0.00003 -0.00001 0.00002 0.00000 2.06438 R31 2.06909 -0.00062 0.00004 -0.00163 -0.00158 2.06751 R32 2.59493 0.00196 -0.00061 0.00142 0.00084 2.59577 R33 2.78920 -0.00297 0.00092 -0.00142 -0.00058 2.78862 R34 2.05132 -0.00211 0.00072 -0.00102 -0.00030 2.05102 A1 1.89854 -0.00096 0.00068 -0.00283 -0.00216 1.89638 A2 1.89767 -0.00050 0.00059 -0.00016 0.00042 1.89809 A3 1.84706 -0.00044 -0.00018 -0.00124 -0.00151 1.84555 A4 2.16845 -0.00086 0.00074 -0.00189 -0.00127 2.16717 A5 2.03041 0.00064 -0.00076 0.00017 -0.00071 2.02969 A6 2.08340 0.00020 -0.00000 0.00061 0.00049 2.08389 A7 2.24757 -0.00049 0.00019 -0.00124 -0.00102 2.24654 A8 2.21284 0.00058 0.00005 0.00258 0.00264 2.21549 A9 1.82235 -0.00010 -0.00023 -0.00191 -0.00244 1.81992 A10 2.00549 0.00162 -0.00088 0.00129 -0.00003 2.00546 A11 2.15382 0.00032 0.00063 0.00595 0.00567 2.15948 A12 2.12181 -0.00203 0.00021 -0.01134 -0.01192 2.10989 A13 2.14122 0.00043 -0.00011 0.00200 0.00197 2.14318 A14 1.83905 -0.00076 -0.00001 -0.00148 -0.00175 1.83730 A15 1.89320 0.00098 -0.00025 0.00383 0.00352 1.89672 A16 1.95440 -0.00031 0.00058 -0.00368 -0.00312 1.95128 A17 1.95471 -0.00041 0.00045 0.00654 0.00691 1.96163 A18 1.89294 -0.00118 -0.00005 -0.01222 -0.01227 1.88067 A19 1.89291 0.00099 -0.00044 0.00977 0.00929 1.90220 A20 1.87395 -0.00008 -0.00032 -0.00447 -0.00475 1.86920 A21 1.90702 -0.00077 0.00002 -0.00363 -0.00360 1.90343 A22 1.81436 0.00029 -0.00010 -0.00065 -0.00082 1.81354 A23 1.93864 -0.00024 0.00049 -0.00560 -0.00508 1.93356 A24 2.01928 0.00087 -0.00034 0.00510 0.00480 2.02408 A25 1.85732 0.00035 -0.00053 0.00377 0.00321 1.86053 A26 1.92839 -0.00055 0.00053 0.00029 0.00079 1.92918 A27 1.92374 -0.00084 0.00017 -0.00719 -0.00697 1.91678 A28 1.85162 0.00075 0.00002 0.00477 0.00466 1.85629 A29 1.90644 -0.00015 0.00014 -0.00198 -0.00182 1.90462 A30 2.00114 -0.00028 0.00002 -0.00286 -0.00278 1.99836 A31 1.89837 0.00089 0.00005 0.00980 0.00983 1.90820 A32 1.88031 -0.00038 -0.00040 -0.00273 -0.00313 1.87718 A33 1.96519 0.00011 0.00004 0.00222 0.00227 1.96746 A34 1.89516 0.00060 -0.00059 0.00184 0.00132 1.89648 A35 1.92759 -0.00036 0.00058 -0.00021 0.00034 1.92793 A36 1.80362 -0.00057 -0.00019 -0.00256 -0.00292 1.80070 A37 1.93126 0.00029 -0.00019 -0.00032 -0.00045 1.93081 A38 1.93756 -0.00007 0.00030 -0.00106 -0.00072 1.93683 A39 1.80728 0.00024 -0.00004 -0.00215 -0.00238 1.80490 A40 1.96762 0.00006 0.00023 0.00443 0.00474 1.97236 A41 1.91666 -0.00016 -0.00045 -0.00425 -0.00469 1.91197 A42 1.93119 -0.00003 -0.00050 0.00027 -0.00018 1.93100 A43 1.95342 -0.00031 0.00048 -0.00305 -0.00253 1.95089 A44 1.88812 0.00019 0.00027 0.00435 0.00460 1.89272 A45 2.01088 0.00053 -0.00057 0.00027 -0.00043 2.01046 A46 2.08430 0.00067 -0.00019 0.00211 0.00179 2.08609 A47 2.18787 -0.00119 0.00076 -0.00219 -0.00125 2.18663 A48 2.25136 -0.00043 -0.00065 -0.00339 -0.00410 2.24726 A49 1.87676 0.00089 0.00008 0.00289 0.00275 1.87950 A50 2.15325 -0.00044 0.00054 0.00123 0.00197 2.15522 A51 2.12221 -0.00068 0.00013 -0.00171 -0.00169 2.12052 A52 2.17257 0.00071 0.00059 0.00519 0.00568 2.17824 A53 1.98828 -0.00002 -0.00073 -0.00302 -0.00393 1.98435 A54 1.91255 -0.00023 0.00008 -0.00076 -0.00079 1.91175 A55 2.28186 0.00063 -0.00051 0.00026 -0.00020 2.28166 A56 2.08878 -0.00040 0.00044 0.00050 0.00099 2.08976 A57 1.97406 0.00020 0.00009 0.00131 0.00092 1.97498 A58 2.09895 0.00024 -0.00094 -0.00293 -0.00399 2.09496 A59 2.21004 -0.00045 0.00085 0.00100 0.00173 2.21177 D1 -3.09964 -0.00092 0.00065 -0.01193 -0.01130 -3.11094 D2 1.09516 0.00009 0.00052 0.00299 0.00351 1.09867 D3 -1.01110 0.00071 0.00022 0.00673 0.00697 -1.00413 D4 -1.12963 -0.00037 -0.00096 -0.02073 -0.02176 -1.15139 D5 -3.11587 -0.00010 -0.00038 -0.01994 -0.02026 -3.13613 D6 1.03900 -0.00018 -0.00075 -0.01969 -0.02043 1.01857 D7 -2.91493 -0.00033 -0.00017 -0.00638 -0.00651 -2.92144 D8 -0.74959 0.00046 -0.00062 -0.00266 -0.00323 -0.75281 D9 1.32448 -0.00014 0.00018 -0.00547 -0.00527 1.31921 D10 2.79641 -0.00064 0.00031 -0.02182 -0.02154 2.77487 D11 0.62036 -0.00027 0.00018 -0.01705 -0.01693 0.60343 D12 -1.40200 -0.00015 0.00056 -0.01541 -0.01484 -1.41684 D13 0.07917 -0.00001 -0.00081 -0.00516 -0.00595 0.07322 D14 -3.07884 0.00036 -0.00091 0.00672 0.00578 -3.07306 D15 -3.10925 -0.00073 -0.00184 -0.03288 -0.03469 3.13924 D16 0.01593 -0.00037 -0.00194 -0.02100 -0.02296 -0.00703 D17 0.83635 -0.00032 -0.00212 -0.06305 -0.06520 0.77115 D18 -1.20309 -0.00069 -0.00180 -0.06285 -0.06461 -1.26770 D19 2.93087 -0.00083 -0.00184 -0.06952 -0.07135 2.85951 D20 -2.34139 -0.00058 -0.00405 -0.08704 -0.09112 -2.43251 D21 1.90235 -0.00094 -0.00372 -0.08684 -0.09053 1.81182 D22 -0.24688 -0.00108 -0.00376 -0.09351 -0.09727 -0.34415 D23 -0.09664 -0.00069 -0.00193 -0.04147 -0.04335 -0.13999 D24 3.10906 -0.00106 -0.00118 -0.05426 -0.05541 3.05365 D25 3.07485 -0.00049 -0.00034 -0.02171 -0.02206 3.05279 D26 -0.00264 -0.00086 0.00042 -0.03449 -0.03412 -0.03676 D27 -3.11289 0.00151 0.00100 0.07146 0.07247 -3.04042 D28 0.01202 0.00062 0.00097 0.03356 0.03458 0.04660 D29 -0.00040 0.00130 -0.00056 0.05214 0.05161 0.05121 D30 3.12451 0.00040 -0.00058 0.01423 0.01372 3.13823 D31 3.11924 -0.00004 0.00118 0.00271 0.00379 3.12303 D32 -0.00482 -0.00045 0.00130 -0.01002 -0.00875 -0.01357 D33 0.04585 0.00159 0.00243 0.07065 0.07335 0.11919 D34 -3.07821 0.00118 0.00255 0.05791 0.06080 -3.01741 D35 -3.10824 -0.00010 -0.00102 -0.00976 -0.01083 -3.11906 D36 -0.03986 0.00037 -0.00190 0.00486 0.00292 -0.03694 D37 -0.03347 -0.00159 -0.00225 -0.07559 -0.07748 -0.11095 D38 3.03491 -0.00112 -0.00313 -0.06097 -0.06373 2.97118 D39 -3.09886 -0.00019 0.00025 -0.00577 -0.00540 -3.10426 D40 0.02452 0.00023 0.00012 0.00744 0.00762 0.03214 D41 -3.12650 -0.00065 -0.00051 -0.02896 -0.02939 3.12729 D42 -0.00146 0.00011 -0.00092 0.00046 -0.00053 -0.00199 D43 -0.00484 0.00056 -0.00016 0.02263 0.02243 0.01759 D44 3.13858 0.00053 -0.00084 0.01687 0.01595 -3.12866 D45 0.00320 -0.00115 0.00045 -0.04647 -0.04603 -0.04283 D46 -3.12044 -0.00020 0.00050 -0.00563 -0.00503 -3.12547 D47 1.14037 0.00048 -0.00102 0.08702 0.08604 1.22641 D48 -3.05524 0.00065 -0.00086 0.08594 0.08507 -2.97017 D49 -0.94930 0.00062 -0.00132 0.08772 0.08642 -0.86289 D50 -3.01638 -0.00001 -0.00050 0.07751 0.07704 -2.93934 D51 -0.92880 0.00016 -0.00034 0.07643 0.07608 -0.85272 D52 1.17714 0.00013 -0.00080 0.07821 0.07742 1.25456 D53 -0.98644 -0.00021 -0.00115 0.07091 0.06975 -0.91668 D54 1.10114 -0.00004 -0.00099 0.06983 0.06879 1.16993 D55 -3.07611 -0.00007 -0.00145 0.07161 0.07013 -3.00598 D56 0.57298 -0.00008 0.00084 0.02247 0.02333 0.59631 D57 2.66079 0.00006 0.00034 0.02375 0.02408 2.68487 D58 -1.51571 0.00023 0.00052 0.02927 0.02981 -1.48590 D59 2.66374 -0.00035 0.00060 0.02036 0.02098 2.68472 D60 -1.53164 -0.00021 0.00010 0.02164 0.02172 -1.50992 D61 0.57505 -0.00004 0.00028 0.02716 0.02746 0.60251 D62 -1.50809 0.00032 0.00007 0.02928 0.02938 -1.47871 D63 0.57971 0.00046 -0.00043 0.03056 0.03013 0.60984 D64 2.68640 0.00063 -0.00025 0.03609 0.03586 2.72226 D65 -2.27687 -0.00038 0.00112 0.02739 0.02854 -2.24833 D66 -0.23542 0.00004 0.00032 0.02911 0.02946 -0.20596 D67 1.83971 -0.00022 0.00048 0.02628 0.02677 1.86647 D68 1.87897 0.00031 0.00088 0.03485 0.03574 1.91471 D69 -2.36277 0.00074 0.00008 0.03657 0.03666 -2.32611 D70 -0.28764 0.00047 0.00024 0.03374 0.03396 -0.25367 D71 -0.23690 -0.00036 0.00109 0.02618 0.02727 -0.20963 D72 1.80455 0.00007 0.00030 0.02790 0.02819 1.83274 D73 -2.40350 -0.00020 0.00045 0.02506 0.02549 -2.37801 D74 1.89212 0.00016 -0.00100 -0.02782 -0.02880 1.86332 D75 -0.22046 -0.00003 -0.00100 -0.03194 -0.03293 -0.25339 D76 -2.32772 -0.00004 -0.00132 -0.03561 -0.03695 -2.36467 D77 -0.19807 0.00006 -0.00066 -0.02989 -0.03050 -0.22857 D78 -2.31065 -0.00014 -0.00065 -0.03401 -0.03463 -2.34528 D79 1.86528 -0.00014 -0.00098 -0.03768 -0.03865 1.82663 D80 -2.26884 0.00007 -0.00047 -0.02755 -0.02797 -2.29682 D81 1.90177 -0.00012 -0.00046 -0.03167 -0.03210 1.86967 D82 -0.20549 -0.00013 -0.00079 -0.03534 -0.03612 -0.24161 D83 0.00470 0.00024 -0.00017 0.00897 0.00887 0.01356 D84 -3.13848 0.00026 0.00040 0.01399 0.01452 -3.12397 D85 -3.07724 -0.00011 0.00056 -0.00272 -0.00213 -3.07937 D86 0.06277 -0.00008 0.00113 0.00230 0.00352 0.06629 D87 -0.05895 0.00063 0.00061 0.03155 0.03223 -0.02672 D88 3.08462 0.00060 -0.00012 0.02531 0.02520 3.10982 D89 3.09975 -0.00014 0.00104 0.00124 0.00235 3.10210 D90 -0.03987 -0.00017 0.00031 -0.00501 -0.00468 -0.04455 Item Value Threshold Converged? Maximum Force 0.003521 0.002500 NO RMS Force 0.000901 0.001667 YES Maximum Displacement 0.417784 0.010000 NO RMS Displacement 0.091532 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.568236 0.000000 3 O 2.898445 3.489493 0.000000 4 O 8.814113 9.050056 6.471788 0.000000 5 N 6.093795 7.597248 4.941563 4.605143 0.000000 6 N 5.188168 4.646384 2.333603 4.608375 4.804178 7 N 5.011867 5.752940 2.971535 4.086802 2.334758 8 N 7.215744 8.011023 5.266233 2.301124 2.304512 9 N 7.253944 6.717950 4.517763 3.077250 5.457541 10 C 1.411676 3.512128 2.411600 8.462425 5.679674 11 C 4.253475 3.277546 1.424671 6.009571 5.401634 12 C 2.378640 2.483954 1.431540 7.807343 5.849352 13 C 3.793803 1.419845 2.397744 7.945589 6.186036 14 C 4.723453 2.403234 2.337533 6.683771 5.691446 15 C 6.069708 7.086782 4.327488 3.481304 1.371279 16 C 5.495912 5.579842 2.921998 3.597929 3.568694 17 C 7.644526 7.974645 5.328442 1.218400 3.630916 18 C 6.770961 6.736133 4.195870 2.390517 4.094326 19 C 6.397566 5.566044 3.592108 4.281352 5.743122 20 H 0.968683 5.307861 3.743947 9.347154 6.232962 21 H 4.378634 0.969987 3.957298 9.842165 8.047367 22 H 5.461330 7.171769 4.682375 5.528740 1.009009 23 H 7.013219 8.587688 5.936116 4.655572 1.010803 24 H 4.106909 5.169159 2.395110 5.093854 2.573979 25 H 2.091035 3.328264 3.340915 9.421025 6.515735 26 H 2.097973 4.064204 2.600473 7.936458 4.751640 27 H 4.593144 3.285772 2.085261 6.602369 6.423982 28 H 2.548905 2.468745 2.072213 8.473055 6.831274 29 H 4.002209 2.078933 3.051534 8.230275 5.962153 30 H 5.641141 2.416586 3.280676 7.092841 6.613162 31 H 5.140222 3.246291 2.792674 6.146935 4.955783 32 H 6.728446 5.466259 3.993873 5.211091 6.785431 6 7 8 9 10 6 N 0.000000 7 N 2.479692 0.000000 8 N 4.089028 2.389428 0.000000 9 N 2.255170 3.573611 3.771184 0.000000 10 C 4.672115 4.484989 6.819842 6.868059 0.000000 11 C 1.440692 3.140682 5.212247 3.634855 3.605315 12 C 3.553733 4.113603 6.489597 5.798890 1.515082 13 C 3.713270 4.417458 6.718018 5.893701 2.588149 14 C 2.529753 3.655007 5.741589 4.537133 3.664042 15 C 3.664183 1.394051 1.295799 4.093077 5.627668 16 C 1.373737 1.376356 2.728858 2.255692 4.996865 17 C 3.615736 2.869130 1.416703 2.603200 7.258422 18 C 2.218248 2.422261 2.421763 1.387913 6.352890 19 C 1.400494 3.543435 4.496231 1.300654 5.983749 20 H 5.993615 5.496419 7.602263 8.019108 1.950890 21 H 5.436538 6.348290 8.670597 7.573679 3.376677 22 H 5.000572 2.568144 3.238062 6.021663 5.009552 23 H 5.663559 3.243220 2.467534 6.038795 6.647426 24 H 2.765687 1.012632 3.303353 4.333694 3.529491 25 H 5.535442 5.414260 7.754463 7.771596 1.104995 26 H 4.597015 3.860999 6.113007 6.701075 1.104734 27 H 2.046394 4.137442 6.077776 3.887967 4.119616 28 H 4.038799 5.003670 7.331878 6.203647 2.147503 29 H 4.375017 4.533241 6.786756 6.508862 2.619127 30 H 3.047993 4.542184 6.433825 4.738193 4.593911 31 H 2.643316 3.116615 5.060468 4.438827 4.004382 32 H 2.158910 4.533901 5.579057 2.134945 6.343206 11 12 13 14 15 11 C 0.000000 12 C 2.277204 0.000000 13 C 2.416798 1.562137 0.000000 14 C 1.542136 2.428505 1.537187 0.000000 15 C 4.509070 5.443952 5.729812 4.957126 0.000000 16 C 2.537432 4.217154 4.425788 3.322058 2.335317 17 C 4.959229 6.646154 6.815828 5.626210 2.382182 18 C 3.626978 5.524351 5.679538 4.424933 2.724213 19 C 2.542053 4.770286 4.861822 3.558613 4.456344 20 H 5.127207 3.225694 4.517478 5.509410 6.412294 21 H 4.028855 2.700920 1.960190 3.253303 7.665522 22 H 5.330626 5.388093 5.753210 5.499748 2.110151 23 H 6.360201 6.858452 7.178429 6.646878 2.032263 24 H 2.942932 3.351094 3.780691 3.352189 2.129907 25 H 4.346367 2.130148 2.721878 4.091133 6.541220 26 H 3.765535 2.145946 2.883552 3.715908 4.862160 27 H 1.098876 2.665035 2.868648 2.185066 5.477698 28 H 2.696639 1.100901 2.165566 3.032049 6.354818 29 H 3.255091 2.205698 1.101253 2.188034 5.714856 30 H 2.210996 3.274729 2.177175 1.092421 5.790252 31 H 2.168926 3.068172 2.192687 1.094078 4.274828 32 H 2.817882 4.992493 5.028139 3.787920 5.521686 16 17 18 19 20 16 C 0.000000 17 C 2.464792 0.000000 18 C 1.373622 1.475675 0.000000 19 C 2.190257 3.589549 2.137485 0.000000 20 H 6.152845 8.173382 7.425483 7.236877 0.000000 21 H 6.312149 8.732253 7.528953 6.418945 5.020022 22 H 3.931123 4.483361 4.717300 6.110139 5.506229 23 H 4.361547 3.883392 4.652197 6.484800 7.090531 24 H 2.085847 3.876672 3.327762 4.043581 4.554762 25 H 5.926900 8.212820 7.293654 6.832202 2.362921 26 H 4.628659 6.719029 5.987633 5.980077 2.338574 27 H 3.355363 5.650659 4.225406 2.623597 5.535609 28 H 4.916860 7.357431 6.134734 5.060444 3.463310 29 H 4.817504 7.075120 6.103629 5.608045 4.536348 30 H 3.993018 6.141451 4.883478 3.716710 6.458432 31 H 2.990417 5.078985 4.072049 3.725654 5.817136 32 H 3.219724 4.624734 3.199814 1.085355 7.629047 21 22 23 24 25 21 H 0.000000 22 H 7.521369 0.000000 23 H 9.040211 1.743878 0.000000 24 H 5.654176 2.399079 3.577313 0.000000 25 H 2.916588 5.772303 7.466291 4.452461 0.000000 26 H 4.046221 4.009404 5.696722 2.855160 1.777421 27 H 4.033738 6.375151 7.370156 3.976441 4.778542 28 H 2.559246 6.403067 7.836422 4.311211 2.533663 29 H 2.322538 5.415116 6.920995 3.815529 2.532737 30 H 3.375612 6.486366 7.534267 4.368918 4.889009 31 H 4.017926 4.799071 5.866516 2.911884 4.460021 32 H 6.330079 7.096464 7.552394 4.916849 7.113658 26 27 28 29 30 26 H 0.000000 27 H 4.518440 0.000000 28 H 3.055129 2.626801 0.000000 29 H 2.610854 3.885822 2.989159 0.000000 30 H 4.741064 2.432603 3.629556 2.843805 0.000000 31 H 3.743928 3.053013 3.887554 2.350237 1.773892 32 H 6.507048 2.466845 5.068404 5.903250 3.700325 31 32 31 H 0.000000 32 H 4.194142 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.447757 2.038622 1.689306 2 8 0 4.067681 -1.465160 -1.175653 3 8 0 1.575479 0.034173 0.752426 4 8 0 -4.840612 -0.501792 0.096253 5 7 0 -2.033910 3.043578 -0.775593 6 7 0 -0.308714 -1.289937 0.375264 7 7 0 -1.052166 0.990798 -0.252747 8 7 0 -3.424575 1.252436 -0.364939 9 7 0 -2.346372 -2.207231 0.679101 10 6 0 3.348319 1.617619 0.345544 11 6 0 1.124259 -1.218170 0.244760 12 6 0 2.935315 0.160087 0.323129 13 6 0 3.016913 -0.514723 -1.083372 14 6 0 1.673830 -1.253951 -1.195682 15 6 0 -2.220729 1.722788 -0.457757 16 6 0 -1.246876 -0.328327 0.088361 17 6 0 -3.698425 -0.088259 0.001929 18 6 0 -2.487855 -0.890667 0.263233 19 6 0 -1.063493 -2.402805 0.766695 20 1 0 3.684646 2.977793 1.703035 21 1 0 4.915844 -1.000657 -1.099948 22 1 0 -1.130732 3.469036 -0.921725 23 1 0 -2.870417 3.589621 -0.929917 24 1 0 -0.127442 1.402807 -0.229130 25 1 0 4.314709 1.702185 -0.183560 26 1 0 2.611585 2.208823 -0.227290 27 1 0 1.535254 -2.049070 0.834859 28 1 0 3.583168 -0.412793 1.004364 29 1 0 3.115404 0.246011 -1.873525 30 1 0 1.823220 -2.269089 -1.570598 31 1 0 0.980307 -0.736285 -1.865052 32 1 0 -0.565371 -3.324177 1.051200 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6518756 0.2326408 0.1923313 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1493.2801559253 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -963.499910933 A.U. after 13 cycles Convg = 0.3908D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003197810 RMS 0.000774104 Step number 5 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 4.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00253 0.00280 0.00685 0.00976 0.01335 Eigenvalues --- 0.01379 0.01686 0.02183 0.02283 0.02294 Eigenvalues --- 0.02362 0.02387 0.02447 0.02594 0.02893 Eigenvalues --- 0.02914 0.02998 0.03262 0.03297 0.03565 Eigenvalues --- 0.03963 0.04261 0.04644 0.04866 0.05298 Eigenvalues --- 0.05391 0.05649 0.06000 0.06053 0.06103 Eigenvalues --- 0.06762 0.07943 0.08154 0.08790 0.11114 Eigenvalues --- 0.12297 0.13788 0.15203 0.15585 0.15787 Eigenvalues --- 0.15999 0.16001 0.16018 0.16036 0.16742 Eigenvalues --- 0.19774 0.20435 0.22079 0.23208 0.23838 Eigenvalues --- 0.24846 0.24953 0.24979 0.25042 0.25092 Eigenvalues --- 0.25309 0.26036 0.27207 0.28029 0.28197 Eigenvalues --- 0.33940 0.34122 0.34308 0.34505 0.34507 Eigenvalues --- 0.34564 0.34673 0.38157 0.38677 0.39421 Eigenvalues --- 0.40187 0.41307 0.41892 0.44304 0.45189 Eigenvalues --- 0.49495 0.50910 0.51271 0.51376 0.52539 Eigenvalues --- 0.54765 0.56326 0.58766 0.60724 0.61088 Eigenvalues --- 0.61277 0.62726 0.68561 0.73346 0.97677 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.20215 -0.05306 -0.37601 0.19936 0.02756 Cosine: 0.804 > 0.670 Length: 1.434 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.11435169 RMS(Int)= 0.00319292 Iteration 2 RMS(Cart)= 0.00498189 RMS(Int)= 0.00047573 Iteration 3 RMS(Cart)= 0.00001184 RMS(Int)= 0.00047564 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00047564 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66768 0.00084 -0.00246 0.00198 -0.00048 2.66720 R2 1.83055 0.00044 0.00053 0.00043 0.00096 1.83150 R3 2.68312 0.00002 -0.00163 0.00163 -0.00001 2.68311 R4 1.83301 0.00029 0.00052 -0.00005 0.00048 1.83349 R5 2.69224 0.00106 -0.00034 0.00355 0.00335 2.69559 R6 2.70522 0.00108 0.00052 0.00381 0.00436 2.70958 R7 2.30244 0.00002 -0.00303 -0.00085 -0.00388 2.29856 R8 2.59134 -0.00320 -0.00006 0.00048 0.00041 2.59175 R9 1.90675 -0.00269 -0.00201 -0.00139 -0.00341 1.90334 R10 1.91014 -0.00280 -0.00150 -0.00131 -0.00281 1.90734 R11 2.72251 0.00020 0.00086 0.00247 0.00333 2.72584 R12 2.59599 -0.00148 -0.00039 -0.00202 -0.00212 2.59387 R13 2.64655 -0.00123 0.00123 0.00071 0.00206 2.64861 R14 2.63437 -0.00232 0.00027 0.00084 0.00144 2.63581 R15 2.60094 -0.00216 -0.00142 -0.00338 -0.00439 2.59655 R16 1.91360 -0.00209 -0.00193 0.00048 -0.00145 1.91215 R17 2.44870 -0.00009 -0.00225 -0.00088 -0.00320 2.44551 R18 2.67718 -0.00042 0.00326 0.00835 0.01121 2.68839 R19 2.62278 -0.00110 0.00143 0.00083 0.00200 2.62478 R20 2.45788 0.00180 0.00085 0.00420 0.00485 2.46273 R21 2.86309 0.00072 0.00222 0.00092 0.00314 2.86623 R22 2.08814 -0.00017 -0.00023 -0.00135 -0.00158 2.08655 R23 2.08764 -0.00049 0.00022 0.00115 0.00137 2.08902 R24 2.91421 -0.00066 -0.00042 -0.00316 -0.00350 2.91071 R25 2.07657 0.00007 0.00008 -0.00018 -0.00010 2.07647 R26 2.95201 0.00014 0.00184 0.00295 0.00466 2.95667 R27 2.08040 -0.00045 -0.00031 -0.00073 -0.00104 2.07936 R28 2.90486 0.00030 0.00044 -0.00203 -0.00170 2.90316 R29 2.08107 -0.00042 -0.00038 -0.00136 -0.00174 2.07933 R30 2.06438 -0.00002 -0.00009 0.00006 -0.00003 2.06435 R31 2.06751 -0.00009 -0.00024 -0.00144 -0.00167 2.06583 R32 2.59577 0.00124 -0.00139 0.00552 0.00426 2.60003 R33 2.78862 -0.00318 -0.00169 -0.00332 -0.00533 2.78329 R34 2.05102 -0.00194 -0.00108 -0.00175 -0.00283 2.04819 A1 1.89638 -0.00030 -0.00002 -0.00254 -0.00257 1.89381 A2 1.89809 -0.00053 0.00025 -0.00209 -0.00184 1.89625 A3 1.84555 0.00045 0.00085 0.00083 0.00130 1.84685 A4 2.16717 -0.00097 -0.00007 -0.00659 -0.00708 2.16009 A5 2.02969 0.00071 -0.00058 0.00296 0.00196 2.03165 A6 2.08389 0.00022 0.00017 0.00092 0.00067 2.08456 A7 2.24654 -0.00074 -0.00145 -0.00267 -0.00565 2.24090 A8 2.21549 -0.00004 0.00174 -0.00163 -0.00150 2.21399 A9 1.81992 0.00074 -0.00037 0.00121 0.00034 1.82025 A10 2.00546 0.00086 0.00022 0.00033 -0.00073 2.00474 A11 2.15948 0.00061 0.00191 0.00698 0.00523 2.16471 A12 2.10989 -0.00164 -0.00370 -0.01955 -0.02620 2.08369 A13 2.14318 0.00001 0.00133 -0.00004 0.00131 2.14450 A14 1.83730 -0.00014 0.00012 -0.00119 -0.00122 1.83608 A15 1.89672 0.00067 0.00221 0.00212 0.00428 1.90100 A16 1.95128 -0.00027 -0.00099 0.00185 0.00096 1.95224 A17 1.96163 -0.00046 -0.00131 0.00443 0.00315 1.96478 A18 1.88067 0.00039 0.00068 -0.00854 -0.00785 1.87283 A19 1.90220 -0.00038 0.00084 0.00215 0.00295 1.90515 A20 1.86920 0.00006 -0.00169 -0.00259 -0.00405 1.86515 A21 1.90343 0.00035 -0.00077 -0.00052 -0.00124 1.90219 A22 1.81354 -0.00016 -0.00188 0.00033 -0.00172 1.81182 A23 1.93356 -0.00024 -0.00175 -0.00494 -0.00662 1.92694 A24 2.02408 -0.00033 -0.00105 0.00354 0.00261 2.02669 A25 1.86053 0.00051 0.00244 0.00493 0.00733 1.86786 A26 1.92918 -0.00015 0.00262 -0.00399 -0.00134 1.92783 A27 1.91678 0.00078 0.00085 -0.00148 -0.00046 1.91631 A28 1.85629 -0.00079 -0.00057 0.00521 0.00422 1.86051 A29 1.90462 -0.00009 -0.00299 -0.00190 -0.00481 1.89981 A30 1.99836 0.00019 0.00115 -0.00346 -0.00208 1.99627 A31 1.90820 -0.00064 0.00070 0.00231 0.00298 1.91118 A32 1.87718 0.00054 0.00054 -0.00067 -0.00010 1.87709 A33 1.96746 -0.00061 -0.00034 -0.00253 -0.00258 1.96488 A34 1.89648 0.00010 0.00078 0.00105 0.00201 1.89848 A35 1.92793 0.00005 -0.00091 0.00199 0.00092 1.92885 A36 1.80070 0.00059 -0.00050 -0.00005 -0.00115 1.79955 A37 1.93081 0.00010 0.00046 0.00171 0.00235 1.93316 A38 1.93683 -0.00020 0.00051 -0.00242 -0.00174 1.93509 A39 1.80490 0.00021 -0.00055 -0.00321 -0.00437 1.80053 A40 1.97236 -0.00041 0.00131 0.00317 0.00467 1.97703 A41 1.91197 0.00011 -0.00288 -0.00317 -0.00593 1.90604 A42 1.93100 0.00033 -0.00039 0.00623 0.00603 1.93703 A43 1.95089 -0.00041 -0.00017 -0.00725 -0.00736 1.94353 A44 1.89272 0.00015 0.00250 0.00366 0.00607 1.89879 A45 2.01046 0.00006 0.00061 -0.00232 -0.00211 2.00835 A46 2.08609 0.00066 0.00084 0.00294 0.00338 2.08947 A47 2.18663 -0.00072 -0.00145 -0.00059 -0.00127 2.18536 A48 2.24726 0.00006 -0.00214 -0.00195 -0.00497 2.24229 A49 1.87950 -0.00002 0.00133 0.00012 0.00157 1.88107 A50 2.15522 -0.00003 0.00070 0.00259 0.00394 2.15916 A51 2.12052 -0.00061 -0.00025 -0.00349 -0.00371 2.11682 A52 2.17824 0.00007 0.00176 0.00413 0.00591 2.18415 A53 1.98435 0.00054 -0.00155 -0.00027 -0.00221 1.98214 A54 1.91175 -0.00016 -0.00061 0.00023 -0.00043 1.91133 A55 2.28166 0.00079 0.00050 0.00087 0.00111 2.28277 A56 2.08976 -0.00063 0.00021 -0.00102 -0.00069 2.08907 A57 1.97498 -0.00033 -0.00066 0.00146 0.00093 1.97591 A58 2.09496 0.00097 -0.00186 0.00452 0.00242 2.09738 A59 2.21177 -0.00056 0.00226 -0.00415 -0.00213 2.20965 D1 -3.11094 0.00032 0.00288 -0.01209 -0.00921 -3.12015 D2 1.09867 -0.00043 0.00133 -0.00402 -0.00284 1.09583 D3 -1.00413 0.00001 0.00446 -0.00513 -0.00052 -1.00464 D4 -1.15139 0.00009 -0.00693 -0.02633 -0.03347 -1.18486 D5 -3.13613 -0.00035 -0.00667 -0.02550 -0.03187 3.11519 D6 1.01857 -0.00020 -0.00708 -0.02443 -0.03159 0.98698 D7 -2.92144 0.00055 -0.00068 0.00069 0.00010 -2.92134 D8 -0.75281 0.00024 -0.00348 0.00480 0.00153 -0.75128 D9 1.31921 -0.00014 -0.00213 -0.00213 -0.00423 1.31498 D10 2.77487 -0.00021 -0.00137 -0.03558 -0.03699 2.73788 D11 0.60343 -0.00041 -0.00292 -0.03379 -0.03686 0.56658 D12 -1.41684 -0.00058 -0.00178 -0.03482 -0.03658 -1.45342 D13 0.07322 0.00050 -0.00232 0.01352 0.01124 0.08446 D14 -3.07306 0.00040 -0.00196 0.02089 0.01884 -3.05422 D15 3.13924 -0.00019 -0.01158 -0.02851 -0.04001 3.09924 D16 -0.00703 -0.00030 -0.01122 -0.02115 -0.03241 -0.03944 D17 0.77115 0.00005 -0.01632 -0.05020 -0.06663 0.70452 D18 -1.26770 0.00022 -0.01264 -0.05249 -0.06519 -1.33289 D19 2.85951 0.00024 -0.01743 -0.05355 -0.07101 2.78850 D20 -2.43251 -0.00114 -0.03509 -0.12724 -0.16230 -2.59481 D21 1.81182 -0.00097 -0.03142 -0.12953 -0.16086 1.65096 D22 -0.34415 -0.00095 -0.03620 -0.13058 -0.16668 -0.51083 D23 -0.13999 0.00013 -0.01413 -0.02961 -0.04347 -0.18346 D24 3.05365 0.00011 -0.01091 -0.04613 -0.05697 2.99669 D25 3.05279 0.00112 0.00140 0.03397 0.03542 3.08821 D26 -0.03676 0.00111 0.00462 0.01744 0.02193 -0.01483 D27 -3.04042 -0.00067 0.01451 0.02743 0.04226 -2.99816 D28 0.04660 0.00072 0.01307 0.06118 0.07436 0.12096 D29 0.05121 -0.00167 -0.00056 -0.03467 -0.03517 0.01604 D30 3.13823 -0.00027 -0.00200 -0.00092 -0.00308 3.13515 D31 3.12303 -0.00036 0.00156 -0.00921 -0.00777 3.11526 D32 -0.01357 -0.00026 0.00110 -0.01707 -0.01585 -0.02943 D33 0.11919 0.00120 0.02437 0.09287 0.11799 0.23719 D34 -3.01741 0.00131 0.02390 0.08501 0.10991 -2.90750 D35 -3.11906 0.00037 0.00107 0.00200 0.00245 -3.11661 D36 -0.03694 0.00038 -0.00261 0.02078 0.01778 -0.01916 D37 -0.11095 -0.00096 -0.02096 -0.09468 -0.11443 -0.22538 D38 2.97118 -0.00095 -0.02464 -0.07589 -0.09910 2.87208 D39 -3.10426 0.00049 0.00027 0.01403 0.01480 -3.08946 D40 0.03214 0.00037 0.00077 0.02219 0.02322 0.05536 D41 3.12729 0.00043 -0.00757 0.00448 -0.00336 3.12393 D42 -0.00199 -0.00050 -0.00133 -0.02683 -0.02833 -0.03032 D43 0.01759 -0.00070 0.00656 -0.02391 -0.01740 0.00020 D44 -3.12866 -0.00041 -0.00084 -0.00467 -0.00571 -3.13437 D45 -0.04283 0.00148 -0.00374 0.03634 0.03267 -0.01016 D46 -3.12547 -0.00008 -0.00156 -0.00046 -0.00208 -3.12755 D47 1.22641 -0.00034 -0.01796 0.00601 -0.01180 1.21461 D48 -2.97017 -0.00066 -0.01731 0.00932 -0.00810 -2.97827 D49 -0.86289 -0.00031 -0.01529 0.00782 -0.00745 -0.87033 D50 -2.93934 -0.00005 -0.01737 0.00442 -0.01281 -2.95214 D51 -0.85272 -0.00036 -0.01672 0.00773 -0.00911 -0.86184 D52 1.25456 -0.00001 -0.01470 0.00623 -0.00846 1.24610 D53 -0.91668 0.00004 -0.01826 -0.00210 -0.02025 -0.93693 D54 1.16993 -0.00028 -0.01760 0.00121 -0.01656 1.15337 D55 -3.00598 0.00007 -0.01558 -0.00029 -0.01590 -3.02188 D56 0.59631 -0.00034 0.00816 0.02649 0.03458 0.63090 D57 2.68487 -0.00002 0.00802 0.03361 0.04152 2.72638 D58 -1.48590 -0.00002 0.01006 0.03816 0.04817 -1.43773 D59 2.68472 -0.00020 0.00523 0.02807 0.03330 2.71802 D60 -1.50992 0.00012 0.00509 0.03519 0.04024 -1.46968 D61 0.60251 0.00011 0.00713 0.03973 0.04689 0.64940 D62 -1.47871 0.00011 0.00985 0.03406 0.04396 -1.43475 D63 0.60984 0.00043 0.00971 0.04118 0.05090 0.66074 D64 2.72226 0.00042 0.01175 0.04572 0.05755 2.77981 D65 -2.24833 0.00000 0.00770 0.04678 0.05454 -2.19379 D66 -0.20596 0.00018 0.00819 0.04678 0.05501 -0.15095 D67 1.86647 0.00032 0.00877 0.04473 0.05345 1.91992 D68 1.91471 -0.00054 0.00633 0.04708 0.05342 1.96812 D69 -2.32611 -0.00037 0.00682 0.04708 0.05389 -2.27222 D70 -0.25367 -0.00022 0.00740 0.04504 0.05233 -0.20134 D71 -0.20963 -0.00024 0.00414 0.04687 0.05104 -0.15860 D72 1.83274 -0.00007 0.00463 0.04687 0.05151 1.88425 D73 -2.37801 0.00008 0.00521 0.04483 0.04995 -2.32806 D74 1.86332 -0.00037 -0.00966 -0.04528 -0.05503 1.80829 D75 -0.25339 -0.00018 -0.01073 -0.05031 -0.06105 -0.31444 D76 -2.36467 -0.00031 -0.01346 -0.05435 -0.06793 -2.43259 D77 -0.22857 -0.00002 -0.00956 -0.04282 -0.05239 -0.28096 D78 -2.34528 0.00018 -0.01063 -0.04785 -0.05841 -2.40369 D79 1.82663 0.00004 -0.01336 -0.05189 -0.06528 1.76135 D80 -2.29682 -0.00037 -0.01005 -0.04365 -0.05367 -2.35049 D81 1.86967 -0.00017 -0.01112 -0.04868 -0.05970 1.80997 D82 -0.24161 -0.00031 -0.01385 -0.05272 -0.06657 -0.30818 D83 0.01356 -0.00033 -0.00700 0.00306 -0.00387 0.00970 D84 -3.12397 -0.00058 -0.00060 -0.01373 -0.01406 -3.13802 D85 -3.07937 -0.00034 -0.00395 -0.01223 -0.01624 -3.09561 D86 0.06629 -0.00060 0.00245 -0.02902 -0.02644 0.03985 D87 -0.02672 -0.00065 0.01436 -0.02349 -0.00917 -0.03588 D88 3.10982 -0.00033 0.00636 -0.00261 0.00352 3.11334 D89 3.10210 0.00031 0.00797 0.00896 0.01684 3.11894 D90 -0.04455 0.00062 -0.00002 0.02984 0.02953 -0.01502 Item Value Threshold Converged? Maximum Force 0.003198 0.002500 NO RMS Force 0.000774 0.001667 YES Maximum Displacement 0.463787 0.010000 NO RMS Displacement 0.114853 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.593541 0.000000 3 O 2.897957 3.472226 0.000000 4 O 8.768053 9.026176 6.463337 0.000000 5 N 5.837259 7.672337 4.854654 4.607006 0.000000 6 N 5.186772 4.616107 2.335453 4.610118 4.797678 7 N 4.853475 5.795214 2.899306 4.087105 2.334022 8 N 7.080602 8.029930 5.219695 2.302294 2.305520 9 N 7.302025 6.649849 4.548319 3.081201 5.460785 10 C 1.411422 3.537467 2.414448 8.424367 5.559583 11 C 4.261894 3.240316 1.426443 6.007366 5.388515 12 C 2.383457 2.483921 1.433848 7.796025 5.788399 13 C 3.799186 1.419842 2.405340 7.944589 6.267092 14 C 4.712431 2.404211 2.335830 6.667865 5.769849 15 C 5.889802 7.133390 4.261499 3.481423 1.371496 16 C 5.432043 5.580916 2.894450 3.597640 3.565822 17 C 7.578481 7.964772 5.309633 1.216345 3.637341 18 C 6.749794 6.709691 4.195502 2.389817 4.097156 19 C 6.470586 5.480222 3.634352 4.285918 5.742614 20 H 0.969190 5.335556 3.747403 9.293915 5.955451 21 H 4.428745 0.970240 3.957348 9.829554 8.121787 22 H 5.145763 7.259319 4.572538 5.525478 1.007206 23 H 6.763601 8.652480 5.855746 4.661799 1.009319 24 H 3.874996 5.268852 2.273342 5.080493 2.585360 25 H 2.090825 3.364489 3.340290 9.385003 6.444277 26 H 2.100481 4.081836 2.614504 7.892065 4.674169 27 H 4.617741 3.207483 2.082102 6.619104 6.387307 28 H 2.560652 2.462572 2.070327 8.473888 6.731900 29 H 3.999595 2.078868 3.082811 8.261913 6.136151 30 H 5.659649 2.434194 3.288935 7.051954 6.696813 31 H 5.064685 3.261905 2.761265 6.133799 5.070365 32 H 6.850052 5.346787 4.055763 5.214656 6.783203 6 7 8 9 10 6 N 0.000000 7 N 2.473628 0.000000 8 N 4.085217 2.387839 0.000000 9 N 2.258894 3.575256 3.774279 0.000000 10 C 4.667533 4.407368 6.744352 6.879384 0.000000 11 C 1.442455 3.130342 5.202634 3.637799 3.602916 12 C 3.558720 4.072947 6.453661 5.816461 1.516745 13 C 3.718080 4.480081 6.750884 5.864913 2.589886 14 C 2.531698 3.720374 5.767027 4.485169 3.641682 15 C 3.660141 1.394812 1.294106 4.096348 5.538336 16 C 1.372616 1.374034 2.725500 2.258056 4.961014 17 C 3.614348 2.871742 1.422635 2.602237 7.215107 18 C 2.220432 2.424762 2.422558 1.388973 6.333171 19 C 1.401585 3.541571 4.497081 1.303220 6.008842 20 H 5.991682 5.336875 7.456935 8.065057 1.949329 21 H 5.420268 6.392923 8.694744 7.526006 3.425830 22 H 4.984793 2.559505 3.233968 6.016589 4.861548 23 H 5.658203 3.241976 2.472005 6.045330 6.524945 24 H 2.740118 1.011866 3.297768 4.313280 3.450577 25 H 5.529610 5.370050 7.699798 7.769480 1.104156 26 H 4.589769 3.811557 6.050557 6.694723 1.105459 27 H 2.053287 4.109245 6.067294 3.922741 4.121003 28 H 4.053741 4.940571 7.285893 6.250138 2.150732 29 H 4.407307 4.667801 6.877222 6.494268 2.615678 30 H 3.036201 4.603293 6.450058 4.646314 4.592230 31 H 2.653226 3.215716 5.102953 4.382973 3.924504 32 H 2.160128 4.530610 5.578460 2.134854 6.391187 11 12 13 14 15 11 C 0.000000 12 C 2.281581 0.000000 13 C 2.410467 1.564602 0.000000 14 C 1.540282 2.428640 1.536287 0.000000 15 C 4.499711 5.399956 5.789426 5.014307 0.000000 16 C 2.534578 4.203261 4.453337 3.347812 2.333466 17 C 4.954655 6.630181 6.827999 5.626209 2.386846 18 C 3.626893 5.522703 5.681669 4.412680 2.726881 19 C 2.543658 4.795094 4.821093 3.491062 4.456928 20 H 5.133489 3.229239 4.519089 5.489255 6.222337 21 H 4.006476 2.713861 1.959146 3.253111 7.714341 22 H 5.307417 5.308822 5.843526 5.586630 2.104980 23 H 6.345818 6.795884 7.245363 6.709030 2.032473 24 H 2.926592 3.305994 3.914683 3.490011 2.132838 25 H 4.339798 2.125088 2.718650 4.069185 6.485600 26 H 3.756747 2.150117 2.879568 3.670856 4.799168 27 H 1.098821 2.662042 2.837562 2.182414 5.454783 28 H 2.716188 1.100351 2.167248 3.057208 6.287849 29 H 3.266327 2.208905 1.100333 2.185287 5.848110 30 H 2.212602 3.297142 2.180712 1.092407 5.844945 31 H 2.162289 3.030965 2.185968 1.093193 4.361176 32 H 2.822613 5.032464 4.964968 3.694578 5.520748 16 17 18 19 20 16 C 0.000000 17 C 2.463752 0.000000 18 C 1.375875 1.472854 0.000000 19 C 2.190531 3.589061 2.139345 0.000000 20 H 6.088183 8.101421 7.401388 7.307673 0.000000 21 H 6.321688 8.732270 7.515850 6.357836 5.074455 22 H 3.920330 4.483647 4.712824 6.100155 5.162782 23 H 4.359455 3.893738 4.657271 6.486967 6.815745 24 H 2.067927 3.866064 3.312317 4.019511 4.334433 25 H 5.902585 8.177317 7.274473 6.839130 2.360252 26 H 4.600121 6.676618 5.963271 5.985137 2.339757 27 H 3.350968 5.656471 4.240256 2.662775 5.558802 28 H 4.900888 7.345539 6.144486 5.118984 3.472239 29 H 4.889427 7.128524 6.137606 5.576846 4.528095 30 H 4.006779 6.121887 4.847341 3.606737 6.464356 31 H 3.032599 5.087945 4.063800 3.655337 5.727251 32 H 3.219006 4.622531 3.199848 1.083857 7.747639 21 22 23 24 25 21 H 0.000000 22 H 7.606814 0.000000 23 H 9.104891 1.741382 0.000000 24 H 5.753553 2.413535 3.586772 0.000000 25 H 2.977692 5.686571 7.385874 4.437138 0.000000 26 H 4.088571 3.915694 5.611331 2.852365 1.774668 27 H 3.972472 6.321171 7.337516 3.912678 4.769373 28 H 2.557322 6.275789 7.739369 4.209748 2.526815 29 H 2.310587 5.613142 7.073412 4.063301 2.509660 30 H 3.387529 6.583639 7.600629 4.502104 4.888235 31 H 4.022366 4.926798 5.956853 3.117100 4.387231 32 H 6.241746 7.084537 7.552827 4.891328 7.134792 26 27 28 29 30 26 H 0.000000 27 H 4.514077 0.000000 28 H 3.060290 2.643198 0.000000 29 H 2.613589 3.866569 2.978268 0.000000 30 H 4.703086 2.446677 3.692171 2.823895 0.000000 31 H 3.633628 3.054543 3.877823 2.347556 1.777029 32 H 6.525024 2.526032 5.157752 5.836887 3.548877 31 32 31 H 0.000000 32 H 4.098420 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.359219 2.240015 -1.461074 2 8 0 -4.081306 -1.594109 0.963529 3 8 0 -1.560302 0.088749 -0.730247 4 8 0 4.830682 -0.519914 0.017797 5 7 0 2.009736 3.062276 0.677105 6 7 0 0.306761 -1.282879 -0.435201 7 7 0 1.039936 1.000255 0.171915 8 7 0 3.405234 1.250866 0.382480 9 7 0 2.348220 -2.234159 -0.608737 10 6 0 -3.303434 1.663985 -0.173755 11 6 0 -1.128351 -1.204946 -0.312502 12 6 0 -2.925194 0.201083 -0.305546 13 6 0 -3.049755 -0.620137 1.020373 14 6 0 -1.695340 -1.339234 1.113317 15 6 0 2.204212 1.732295 0.404463 16 6 0 1.241518 -0.324327 -0.132743 17 6 0 3.688649 -0.102303 0.047067 18 6 0 2.485163 -0.904665 -0.230664 19 6 0 1.064592 -2.424902 -0.728316 20 1 0 -3.582093 3.178697 -1.368695 21 1 0 -4.936995 -1.138063 0.929113 22 1 0 1.101672 3.485384 0.781331 23 1 0 2.835916 3.603143 0.885943 24 1 0 0.133864 1.416838 0.000550 25 1 0 -4.280992 1.705666 0.337913 26 1 0 -2.574334 2.169181 0.485965 27 1 0 -1.549748 -1.979717 -0.967912 28 1 0 -3.571537 -0.279358 -1.055338 29 1 0 -3.198233 0.049019 1.881138 30 1 0 -1.824136 -2.376547 1.430726 31 1 0 -1.025146 -0.836662 1.815692 32 1 0 0.571356 -3.351121 -0.999573 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6490326 0.2378245 0.1911552 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1494.9059927182 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -963.500987686 A.U. after 17 cycles Convg = 0.5789D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003110318 RMS 0.000675464 Step number 6 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 5.04D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00164 0.00283 0.00604 0.00998 0.01334 Eigenvalues --- 0.01380 0.01628 0.02166 0.02277 0.02305 Eigenvalues --- 0.02367 0.02399 0.02461 0.02663 0.02900 Eigenvalues --- 0.02956 0.03011 0.03280 0.03330 0.03577 Eigenvalues --- 0.04115 0.04374 0.04669 0.04897 0.05298 Eigenvalues --- 0.05396 0.05427 0.06020 0.06101 0.06148 Eigenvalues --- 0.06709 0.07855 0.08138 0.08790 0.11133 Eigenvalues --- 0.12159 0.13826 0.15102 0.15405 0.15557 Eigenvalues --- 0.16002 0.16002 0.16010 0.16043 0.16742 Eigenvalues --- 0.19546 0.20443 0.22078 0.22966 0.23813 Eigenvalues --- 0.24702 0.24854 0.24941 0.25000 0.25124 Eigenvalues --- 0.25413 0.25961 0.27218 0.27968 0.28290 Eigenvalues --- 0.33942 0.34106 0.34305 0.34506 0.34523 Eigenvalues --- 0.34545 0.34723 0.38232 0.38641 0.39073 Eigenvalues --- 0.40193 0.41184 0.41739 0.44188 0.44683 Eigenvalues --- 0.49263 0.50870 0.51275 0.51388 0.53275 Eigenvalues --- 0.55257 0.56521 0.58956 0.60721 0.61067 Eigenvalues --- 0.61237 0.62485 0.68913 0.72810 0.98521 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.529 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.51104 -0.51104 Cosine: 0.529 > 0.500 Length: 1.896 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.16878759 RMS(Int)= 0.00782086 Iteration 2 RMS(Cart)= 0.01183790 RMS(Int)= 0.00107165 Iteration 3 RMS(Cart)= 0.00005191 RMS(Int)= 0.00107078 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00107078 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66720 0.00108 -0.00025 0.00340 0.00316 2.67036 R2 1.83150 -0.00000 0.00049 0.00025 0.00074 1.83224 R3 2.68311 -0.00000 -0.00000 0.00100 0.00100 2.68411 R4 1.83349 -0.00006 0.00024 -0.00016 0.00008 1.83357 R5 2.69559 -0.00000 0.00171 0.00196 0.00411 2.69970 R6 2.70958 0.00073 0.00223 0.00456 0.00675 2.71633 R7 2.29856 0.00265 -0.00198 0.00229 0.00030 2.29886 R8 2.59175 -0.00311 0.00021 -0.00507 -0.00486 2.58689 R9 1.90334 -0.00098 -0.00174 -0.00299 -0.00473 1.89861 R10 1.90734 -0.00149 -0.00143 -0.00388 -0.00532 1.90202 R11 2.72584 -0.00004 0.00170 0.00194 0.00364 2.72948 R12 2.59387 -0.00066 -0.00108 -0.00193 -0.00262 2.59125 R13 2.64861 -0.00229 0.00105 -0.00470 -0.00340 2.64521 R14 2.63581 -0.00191 0.00074 -0.00230 -0.00082 2.63499 R15 2.59655 0.00013 -0.00224 -0.00053 -0.00202 2.59453 R16 1.91215 -0.00019 -0.00074 -0.00022 -0.00096 1.91119 R17 2.44551 0.00117 -0.00163 0.00100 -0.00064 2.44486 R18 2.68839 -0.00288 0.00573 -0.00096 0.00403 2.69242 R19 2.62478 -0.00172 0.00102 -0.00335 -0.00273 2.62205 R20 2.46273 -0.00087 0.00248 0.00011 0.00236 2.46509 R21 2.86623 -0.00028 0.00161 -0.00097 0.00064 2.86687 R22 2.08655 0.00034 -0.00081 0.00015 -0.00066 2.08589 R23 2.08902 -0.00100 0.00070 -0.00236 -0.00166 2.08735 R24 2.91071 -0.00098 -0.00179 -0.00635 -0.00774 2.90297 R25 2.07647 0.00022 -0.00005 0.00064 0.00059 2.07706 R26 2.95667 -0.00043 0.00238 -0.00019 0.00167 2.95834 R27 2.07936 -0.00041 -0.00053 -0.00166 -0.00219 2.07717 R28 2.90316 0.00013 -0.00087 -0.00260 -0.00370 2.89947 R29 2.07933 -0.00008 -0.00089 -0.00094 -0.00183 2.07750 R30 2.06435 -0.00008 -0.00001 -0.00028 -0.00030 2.06406 R31 2.06583 0.00054 -0.00086 0.00108 0.00023 2.06606 R32 2.60003 -0.00071 0.00218 0.00119 0.00340 2.60343 R33 2.78329 -0.00193 -0.00273 -0.00754 -0.01100 2.77229 R34 2.04819 -0.00097 -0.00145 -0.00355 -0.00500 2.04320 A1 1.89381 0.00004 -0.00131 -0.00138 -0.00269 1.89112 A2 1.89625 -0.00020 -0.00094 -0.00186 -0.00280 1.89345 A3 1.84685 0.00068 0.00067 0.01093 0.01005 1.85690 A4 2.16009 -0.00075 -0.00362 -0.01064 -0.01578 2.14431 A5 2.03165 0.00049 0.00100 0.00320 0.00268 2.03433 A6 2.08456 0.00015 0.00034 -0.00017 -0.00139 2.08317 A7 2.24090 -0.00003 -0.00289 -0.00268 -0.00778 2.23312 A8 2.21399 -0.00098 -0.00076 -0.00807 -0.01105 2.20295 A9 1.82025 0.00096 0.00017 0.00500 0.00442 1.82468 A10 2.00474 -0.00027 -0.00037 -0.00347 -0.00769 1.99705 A11 2.16471 -0.00006 0.00267 -0.00657 -0.01273 2.15199 A12 2.08369 0.00001 -0.01339 -0.01955 -0.03995 2.04374 A13 2.14450 -0.00034 0.00067 -0.00190 -0.00117 2.14333 A14 1.83608 0.00060 -0.00063 0.00175 0.00094 1.83702 A15 1.90100 -0.00007 0.00219 -0.00119 0.00097 1.90198 A16 1.95224 -0.00023 0.00049 0.00312 0.00361 1.95585 A17 1.96478 -0.00038 0.00161 -0.00770 -0.00611 1.95867 A18 1.87283 0.00117 -0.00401 0.00784 0.00383 1.87665 A19 1.90515 -0.00061 0.00151 -0.00554 -0.00405 1.90110 A20 1.86515 0.00018 -0.00207 0.00405 0.00199 1.86714 A21 1.90219 0.00010 -0.00063 -0.00717 -0.00758 1.89462 A22 1.81182 -0.00014 -0.00088 -0.00107 -0.00240 1.80941 A23 1.92694 -0.00012 -0.00338 -0.00218 -0.00550 1.92144 A24 2.02669 -0.00035 0.00134 -0.00032 0.00139 2.02808 A25 1.86786 0.00035 0.00374 0.00810 0.01176 1.87962 A26 1.92783 0.00013 -0.00069 0.00186 0.00093 1.92877 A27 1.91631 0.00102 -0.00024 0.00250 0.00285 1.91917 A28 1.86051 -0.00100 0.00215 0.00231 0.00297 1.86347 A29 1.89981 -0.00013 -0.00246 -0.00489 -0.00701 1.89280 A30 1.99627 0.00013 -0.00107 -0.00209 -0.00244 1.99383 A31 1.91118 -0.00081 0.00152 -0.00426 -0.00307 1.90811 A32 1.87709 0.00078 -0.00005 0.00639 0.00650 1.88359 A33 1.96488 -0.00051 -0.00132 -0.00665 -0.00730 1.95758 A34 1.89848 -0.00019 0.00103 -0.00255 -0.00090 1.89758 A35 1.92885 0.00016 0.00047 0.00053 0.00058 1.92943 A36 1.79955 0.00067 -0.00059 0.00259 -0.00007 1.79948 A37 1.93316 -0.00002 0.00120 0.00434 0.00605 1.93921 A38 1.93509 -0.00009 -0.00089 0.00178 0.00151 1.93660 A39 1.80053 -0.00000 -0.00223 -0.00447 -0.00837 1.79216 A40 1.97703 -0.00035 0.00239 0.00131 0.00417 1.98120 A41 1.90604 0.00018 -0.00303 -0.00284 -0.00552 1.90052 A42 1.93703 0.00043 0.00308 0.00714 0.01082 1.94785 A43 1.94353 -0.00031 -0.00376 -0.00561 -0.00911 1.93443 A44 1.89879 0.00004 0.00310 0.00375 0.00662 1.90540 A45 2.00835 -0.00020 -0.00108 -0.00335 -0.00525 2.00310 A46 2.08947 0.00028 0.00173 0.00188 0.00280 2.09227 A47 2.18536 -0.00008 -0.00065 0.00144 0.00236 2.18771 A48 2.24229 0.00074 -0.00254 0.00035 -0.00350 2.23879 A49 1.88107 -0.00084 0.00080 -0.00379 -0.00304 1.87803 A50 2.15916 0.00011 0.00201 0.00398 0.00709 2.16625 A51 2.11682 -0.00031 -0.00190 -0.00259 -0.00424 2.11257 A52 2.18415 -0.00071 0.00302 0.00001 0.00328 2.18744 A53 1.98214 0.00103 -0.00113 0.00305 0.00096 1.98310 A54 1.91133 -0.00002 -0.00022 0.00062 0.00042 1.91175 A55 2.28277 0.00045 0.00057 0.00182 0.00230 2.28507 A56 2.08907 -0.00042 -0.00035 -0.00245 -0.00280 2.08627 A57 1.97591 -0.00069 0.00048 -0.00338 -0.00269 1.97322 A58 2.09738 0.00098 0.00124 0.00816 0.00892 2.10630 A59 2.20965 -0.00028 -0.00109 -0.00445 -0.00601 2.20363 D1 -3.12015 0.00065 -0.00471 -0.00906 -0.01377 -3.13392 D2 1.09583 -0.00060 -0.00145 -0.01989 -0.02135 1.07448 D3 -1.00464 -0.00041 -0.00026 -0.02192 -0.02217 -1.02681 D4 -1.18486 0.00019 -0.01711 -0.02264 -0.04061 -1.22547 D5 3.11519 -0.00023 -0.01628 -0.02058 -0.03598 3.07921 D6 0.98698 -0.00010 -0.01615 -0.02146 -0.03763 0.94934 D7 -2.92134 0.00052 0.00005 0.02339 0.02374 -2.89760 D8 -0.75128 0.00007 0.00078 0.01856 0.02000 -0.73128 D9 1.31498 0.00009 -0.00216 0.01909 0.01715 1.33213 D10 2.73788 -0.00018 -0.01890 -0.05974 -0.07870 2.65917 D11 0.56658 -0.00032 -0.01884 -0.06019 -0.07936 0.48721 D12 -1.45342 -0.00064 -0.01869 -0.06642 -0.08501 -1.53843 D13 0.08446 0.00105 0.00575 0.04776 0.05352 0.13798 D14 -3.05422 0.00103 0.00963 0.05579 0.06511 -2.98911 D15 3.09924 0.00003 -0.02044 -0.02199 -0.04212 3.05711 D16 -0.03944 0.00001 -0.01656 -0.01396 -0.03054 -0.06998 D17 0.70452 -0.00000 -0.03405 -0.03926 -0.07371 0.63081 D18 -1.33289 0.00032 -0.03332 -0.03250 -0.06607 -1.39896 D19 2.78850 0.00012 -0.03629 -0.04116 -0.07778 2.71072 D20 -2.59481 -0.00036 -0.08294 -0.09498 -0.17767 -2.77248 D21 1.65096 -0.00003 -0.08221 -0.08822 -0.17003 1.48093 D22 -0.51083 -0.00024 -0.08518 -0.09688 -0.18174 -0.69257 D23 -0.18346 0.00021 -0.02222 -0.01534 -0.03770 -0.22116 D24 2.99669 0.00018 -0.02911 -0.03112 -0.06049 2.93620 D25 3.08821 0.00063 0.01810 0.03145 0.04956 3.13777 D26 -0.01483 0.00060 0.01121 0.01567 0.02677 0.01195 D27 -2.99816 -0.00021 0.02160 0.03949 0.06119 -2.93697 D28 0.12096 0.00032 0.03800 0.05447 0.09268 0.21363 D29 0.01604 -0.00053 -0.01798 -0.00582 -0.02379 -0.00775 D30 3.13515 0.00000 -0.00157 0.00917 0.00770 -3.14033 D31 3.11526 -0.00070 -0.00397 -0.03753 -0.04127 3.07400 D32 -0.02943 -0.00067 -0.00810 -0.04607 -0.05359 -0.08301 D33 0.23719 0.00066 0.06030 0.09255 0.15347 0.39066 D34 -2.90750 0.00069 0.05617 0.08401 0.14115 -2.76635 D35 -3.11661 0.00091 0.00125 0.04157 0.04184 -3.07477 D36 -0.01916 0.00093 0.00909 0.05947 0.06783 0.04867 D37 -0.22538 -0.00040 -0.05848 -0.08004 -0.13612 -0.36149 D38 2.87208 -0.00038 -0.05064 -0.06215 -0.11013 2.76195 D39 -3.08946 0.00004 0.00756 0.00020 0.00829 -3.08117 D40 0.05536 0.00001 0.01187 0.00911 0.02121 0.07657 D41 3.12393 -0.00011 -0.00172 -0.02261 -0.02443 3.09950 D42 -0.03032 0.00041 -0.01448 0.01581 0.00098 -0.02935 D43 0.00020 0.00017 -0.00889 0.01641 0.00739 0.00758 D44 -3.13437 0.00014 -0.00292 0.01898 0.01555 -3.11881 D45 -0.01016 0.00023 0.01669 -0.00635 0.01037 0.00021 D46 -3.12755 -0.00037 -0.00106 -0.02268 -0.02345 3.13218 D47 1.21461 -0.00058 -0.00603 -0.13410 -0.13959 1.07502 D48 -2.97827 -0.00104 -0.00414 -0.13071 -0.13534 -3.11361 D49 -0.87033 -0.00054 -0.00381 -0.12702 -0.13087 -1.00120 D50 -2.95214 -0.00021 -0.00654 -0.12640 -0.13240 -3.08454 D51 -0.86184 -0.00067 -0.00466 -0.12300 -0.12815 -0.98999 D52 1.24610 -0.00017 -0.00432 -0.11932 -0.12368 1.12242 D53 -0.93693 0.00032 -0.01035 -0.12028 -0.13011 -1.06704 D54 1.15337 -0.00014 -0.00846 -0.11689 -0.12585 1.02752 D55 -3.02188 0.00036 -0.00813 -0.11321 -0.12138 3.13992 D56 0.63090 -0.00029 0.01767 0.02853 0.04599 0.67688 D57 2.72638 0.00005 0.02122 0.03500 0.05589 2.78227 D58 -1.43773 -0.00001 0.02462 0.03863 0.06318 -1.37454 D59 2.71802 -0.00046 0.01702 0.01865 0.03564 2.75366 D60 -1.46968 -0.00012 0.02056 0.02512 0.04554 -1.42414 D61 0.64940 -0.00017 0.02396 0.02875 0.05284 0.70223 D62 -1.43475 -0.00014 0.02247 0.03079 0.05331 -1.38144 D63 0.66074 0.00020 0.02601 0.03725 0.06321 0.72394 D64 2.77981 0.00014 0.02941 0.04089 0.07050 2.85032 D65 -2.19379 0.00032 0.02787 0.08009 0.10818 -2.08562 D66 -0.15095 0.00025 0.02811 0.07545 0.10364 -0.04731 D67 1.91992 0.00051 0.02732 0.08103 0.10825 2.02817 D68 1.96812 -0.00033 0.02730 0.07658 0.10398 2.07210 D69 -2.27222 -0.00041 0.02754 0.07194 0.09945 -2.17277 D70 -0.20134 -0.00015 0.02674 0.07752 0.10405 -0.09729 D71 -0.15860 0.00006 0.02608 0.07873 0.10476 -0.05383 D72 1.88425 -0.00002 0.02633 0.07409 0.10023 1.98448 D73 -2.32806 0.00024 0.02553 0.07967 0.10484 -2.22323 D74 1.80829 -0.00037 -0.02812 -0.06898 -0.09725 1.71103 D75 -0.31444 -0.00017 -0.03120 -0.07152 -0.10271 -0.41716 D76 -2.43259 -0.00031 -0.03471 -0.07739 -0.11234 -2.54493 D77 -0.28096 -0.00005 -0.02677 -0.06150 -0.08840 -0.36936 D78 -2.40369 0.00015 -0.02985 -0.06404 -0.09386 -2.49755 D79 1.76135 0.00002 -0.03336 -0.06991 -0.10348 1.65787 D80 -2.35049 -0.00036 -0.02743 -0.06887 -0.09617 -2.44665 D81 1.80997 -0.00016 -0.03051 -0.07142 -0.10163 1.70834 D82 -0.30818 -0.00029 -0.03402 -0.07728 -0.11125 -0.41943 D83 0.00970 -0.00052 -0.00198 -0.02046 -0.02224 -0.01254 D84 -3.13802 -0.00048 -0.00718 -0.02269 -0.02931 3.11585 D85 -3.09561 -0.00056 -0.00830 -0.03523 -0.04357 -3.13918 D86 0.03985 -0.00053 -0.01351 -0.03745 -0.05064 -0.01079 D87 -0.03588 0.00044 -0.00468 0.03532 0.03080 -0.00508 D88 3.11334 0.00040 0.00180 0.03810 0.03963 -3.13021 D89 3.11894 -0.00011 0.00861 -0.00481 0.00419 3.12313 D90 -0.01502 -0.00015 0.01509 -0.00203 0.01302 -0.00200 Item Value Threshold Converged? Maximum Force 0.003110 0.002500 NO RMS Force 0.000675 0.001667 YES Maximum Displacement 0.678471 0.010000 NO RMS Displacement 0.169932 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.676134 0.000000 3 O 2.825012 3.426014 0.000000 4 O 8.494990 8.984264 6.432525 0.000000 5 N 5.303116 7.738755 4.753697 4.604924 0.000000 6 N 5.078981 4.554049 2.332452 4.604741 4.783941 7 N 4.482447 5.807852 2.820026 4.089669 2.327590 8 N 6.695623 8.037154 5.156157 2.301603 2.304846 9 N 7.204213 6.540633 4.560538 3.079969 5.454584 10 C 1.413093 3.579609 2.420030 8.320028 5.389143 11 C 4.216155 3.168085 1.428617 5.999142 5.373738 12 C 2.385900 2.479050 1.437419 7.759813 5.699377 13 C 3.807551 1.420369 2.411510 7.941180 6.366686 14 C 4.644010 2.402235 2.332009 6.654709 5.866295 15 C 5.458469 7.164429 4.181252 3.480336 1.368922 16 C 5.196741 5.552950 2.856192 3.594632 3.554938 17 C 7.291594 7.928921 5.270869 1.216505 3.637319 18 C 6.546301 6.652757 4.178533 2.386668 4.093283 19 C 6.433222 5.354988 3.659772 4.285385 5.733650 20 H 0.969582 5.420690 3.697758 9.006145 5.398517 21 H 4.578761 0.970284 3.935739 9.801235 8.197578 22 H 4.557256 7.328803 4.453190 5.513291 1.004701 23 H 6.219879 8.714658 5.755543 4.665026 1.006505 24 H 3.479376 5.344521 2.176554 5.053370 2.585115 25 H 2.094504 3.471793 3.353977 9.336336 6.368021 26 H 2.097053 4.052883 2.674377 7.822297 4.667261 27 H 4.644713 3.078306 2.080338 6.630648 6.334560 28 H 2.616071 2.455163 2.067473 8.465789 6.575066 29 H 4.000026 2.078991 3.136661 8.319341 6.384279 30 H 5.646092 2.463055 3.296587 7.012964 6.794551 31 H 4.866393 3.284516 2.720347 6.131890 5.213933 32 H 6.898546 5.192624 4.104823 5.208970 6.772421 6 7 8 9 10 6 N 0.000000 7 N 2.469327 0.000000 8 N 4.077132 2.388606 0.000000 9 N 2.256394 3.577119 3.771447 0.000000 10 C 4.642976 4.281833 6.607497 6.839798 0.000000 11 C 1.444380 3.120078 5.191906 3.630124 3.596771 12 C 3.564146 4.008997 6.392270 5.817839 1.517084 13 C 3.716963 4.537266 6.792404 5.810043 2.588874 14 C 2.530891 3.780739 5.804678 4.408561 3.594439 15 C 3.651258 1.394378 1.293766 4.093327 5.394193 16 C 1.371231 1.372964 2.719184 2.258674 4.883263 17 C 3.605679 2.874354 1.424769 2.596970 7.107718 18 C 2.218307 2.429989 2.420185 1.387527 6.259729 19 C 1.399786 3.541180 4.493659 1.304470 5.996980 20 H 5.890448 4.976790 7.058499 7.961635 1.949293 21 H 5.377448 6.416059 8.712905 7.438808 3.508357 22 H 4.959044 2.537679 3.223112 5.997237 4.668173 23 H 5.644833 3.234226 2.474382 6.041907 6.340910 24 H 2.711977 1.011357 3.281442 4.284160 3.389570 25 H 5.541850 5.321880 7.636249 7.759921 1.103807 26 H 4.578671 3.788227 5.996662 6.642944 1.104580 27 H 2.063827 4.077278 6.049903 3.962280 4.140156 28 H 4.094088 4.851214 7.212089 6.319305 2.147917 29 H 4.451054 4.831963 7.017083 6.461244 2.611428 30 H 3.018903 4.655073 6.476413 4.525325 4.574208 31 H 2.663278 3.307622 5.167286 4.301398 3.783342 32 H 2.161707 4.529481 5.571936 2.130491 6.414986 11 12 13 14 15 11 C 0.000000 12 C 2.294820 0.000000 13 C 2.397717 1.565484 0.000000 14 C 1.536188 2.427745 1.534331 0.000000 15 C 4.488919 5.329873 5.857847 5.082038 0.000000 16 C 2.530299 4.174305 4.474561 3.369827 2.326458 17 C 4.942943 6.588104 6.831658 5.620931 2.387693 18 C 3.621001 5.501891 5.671105 4.390672 2.725890 19 C 2.536719 4.811803 4.758812 3.405394 4.452390 20 H 5.092385 3.230643 4.523126 5.411435 5.783841 21 H 3.955583 2.724198 1.957775 3.249371 7.755384 22 H 5.279183 5.199550 5.942638 5.677421 2.091860 23 H 6.328880 6.700141 7.333667 6.793891 2.029555 24 H 2.918995 3.270919 4.063511 3.633078 2.124995 25 H 4.362169 2.128001 2.776226 4.090924 6.424082 26 H 3.744454 2.146771 2.815622 3.553865 4.769356 27 H 1.099133 2.680734 2.796372 2.179716 5.421639 28 H 2.768120 1.099192 2.172091 3.106930 6.183131 29 H 3.285307 2.213360 1.099365 2.183921 6.035158 30 H 2.211739 3.329096 2.186605 1.092251 5.906435 31 H 2.154720 2.971452 2.177793 1.093313 4.466206 32 H 2.823551 5.075429 4.884372 3.588909 5.514317 16 17 18 19 20 16 C 0.000000 17 C 2.458204 0.000000 18 C 1.377675 1.467032 0.000000 19 C 2.191770 3.584291 2.139915 0.000000 20 H 5.860031 7.804918 7.194913 7.266971 0.000000 21 H 6.307863 8.710321 7.475708 6.258544 5.230159 22 H 3.896830 4.471823 4.696527 6.077828 4.543646 23 H 4.348973 3.898186 4.655279 6.479943 6.237085 24 H 2.042761 3.841723 3.288192 3.990395 3.982346 25 H 5.881281 8.128477 7.249100 6.848617 2.355083 26 H 4.569566 6.614213 5.913802 5.951142 2.341283 27 H 3.346123 5.657192 4.255518 2.709348 5.586388 28 H 4.884033 7.322050 6.158364 5.210239 3.509677 29 H 4.981410 7.201475 6.179643 5.529470 4.522640 30 H 4.013700 6.094298 4.798537 3.476349 6.433115 31 H 3.072778 5.096173 4.047800 3.569142 5.512871 32 H 3.219597 4.613452 3.196484 1.081212 7.789084 21 22 23 24 25 21 H 0.000000 22 H 7.686712 0.000000 23 H 9.175826 1.736082 0.000000 24 H 5.843727 2.422635 3.582874 0.000000 25 H 3.117369 5.594808 7.292154 4.463492 0.000000 26 H 4.098159 3.913193 5.580242 2.990614 1.774989 27 H 3.866994 6.249827 7.287767 3.841842 4.791226 28 H 2.538434 6.084122 7.579210 4.091540 2.477019 29 H 2.296087 5.872822 7.305149 4.366603 2.566774 30 H 3.404778 6.678869 7.688205 4.629990 4.941055 31 H 4.032037 5.061322 6.083742 3.323127 4.340581 32 H 6.117726 7.061497 7.543473 4.862943 7.167709 26 27 28 29 30 26 H 0.000000 27 H 4.520755 0.000000 28 H 3.057590 2.715557 0.000000 29 H 2.544343 3.843261 2.955750 0.000000 30 H 4.584282 2.464507 3.800706 2.792627 0.000000 31 H 3.412556 3.057259 3.867550 2.355366 1.781200 32 H 6.502150 2.599924 5.298716 5.749728 3.382931 31 32 31 H 0.000000 32 H 3.993352 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.023552 2.509744 -1.131471 2 8 0 -4.114232 -1.675577 0.646093 3 8 0 -1.546691 0.137431 -0.717104 4 8 0 4.788190 -0.575646 0.142073 5 7 0 1.996259 3.070369 0.484152 6 7 0 0.281892 -1.290795 -0.478802 7 7 0 1.013060 0.996525 0.096642 8 7 0 3.375162 1.227265 0.366217 9 7 0 2.303046 -2.293676 -0.456798 10 6 0 -3.204662 1.732080 0.034407 11 6 0 -1.155960 -1.194906 -0.380719 12 6 0 -2.912183 0.279496 -0.291168 13 6 0 -3.114618 -0.702032 0.911480 14 6 0 -1.756079 -1.407249 1.017366 15 6 0 2.182501 1.725451 0.309633 16 6 0 1.214272 -0.337046 -0.160519 17 6 0 3.648869 -0.149654 0.123017 18 6 0 2.449589 -0.946936 -0.156718 19 6 0 1.023275 -2.467055 -0.640558 20 1 0 -3.205808 3.436348 -0.911749 21 1 0 -4.978387 -1.234452 0.636202 22 1 0 1.086843 3.487304 0.576629 23 1 0 2.812967 3.611623 0.714553 24 1 0 0.157370 1.408712 -0.250834 25 1 0 -4.240480 1.786013 0.411983 26 1 0 -2.543713 2.054595 0.858560 27 1 0 -1.587962 -1.907414 -1.097518 28 1 0 -3.567930 -0.048969 -1.109905 29 1 0 -3.345994 -0.153418 1.835650 30 1 0 -1.869156 -2.459418 1.287858 31 1 0 -1.118062 -0.913416 1.755199 32 1 0 0.534629 -3.395843 -0.900554 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6444636 0.2485384 0.1921262 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1500.9555148693 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -963.501991109 A.U. after 13 cycles Convg = 0.7675D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003761470 RMS 0.000748797 Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 7.97D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00107 0.00287 0.00668 0.01074 0.01336 Eigenvalues --- 0.01373 0.01768 0.02142 0.02284 0.02306 Eigenvalues --- 0.02380 0.02433 0.02481 0.02582 0.02902 Eigenvalues --- 0.02987 0.03013 0.03246 0.03518 0.03582 Eigenvalues --- 0.04271 0.04373 0.04683 0.04860 0.05285 Eigenvalues --- 0.05414 0.05447 0.06047 0.06074 0.06278 Eigenvalues --- 0.06627 0.07851 0.08123 0.08836 0.11123 Eigenvalues --- 0.12187 0.13826 0.14714 0.15104 0.15694 Eigenvalues --- 0.15997 0.16003 0.16016 0.16057 0.16744 Eigenvalues --- 0.19539 0.20440 0.22090 0.22969 0.23823 Eigenvalues --- 0.24167 0.24807 0.24963 0.25000 0.25109 Eigenvalues --- 0.25407 0.25977 0.27237 0.27842 0.28267 Eigenvalues --- 0.33942 0.34112 0.34314 0.34506 0.34515 Eigenvalues --- 0.34537 0.34673 0.38419 0.38858 0.39340 Eigenvalues --- 0.40236 0.41108 0.41732 0.44288 0.44646 Eigenvalues --- 0.49481 0.50824 0.51275 0.51389 0.52738 Eigenvalues --- 0.56064 0.56711 0.58796 0.60812 0.61075 Eigenvalues --- 0.61206 0.63369 0.69482 0.73227 0.98549 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.609 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.17097 -0.17097 Cosine: 0.609 > 0.500 Length: 1.640 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.16039800 RMS(Int)= 0.00644308 Iteration 2 RMS(Cart)= 0.01107859 RMS(Int)= 0.00080131 Iteration 3 RMS(Cart)= 0.00005888 RMS(Int)= 0.00080045 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00080045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67036 0.00079 0.00054 0.00383 0.00437 2.67473 R2 1.83224 -0.00036 0.00013 0.00007 0.00020 1.83244 R3 2.68411 0.00045 0.00017 0.00214 0.00231 2.68641 R4 1.83357 -0.00033 0.00001 -0.00030 -0.00028 1.83329 R5 2.69970 -0.00188 0.00070 -0.00220 -0.00083 2.69886 R6 2.71633 -0.00152 0.00115 0.00013 0.00092 2.71725 R7 2.29886 0.00282 0.00005 0.00314 0.00319 2.30205 R8 2.58689 -0.00040 -0.00083 -0.00525 -0.00608 2.58080 R9 1.89861 0.00165 -0.00081 -0.00162 -0.00243 1.89618 R10 1.90202 0.00118 -0.00091 -0.00271 -0.00362 1.89840 R11 2.72948 0.00052 0.00062 0.00347 0.00410 2.73358 R12 2.59125 0.00151 -0.00045 0.00112 0.00078 2.59203 R13 2.64521 -0.00146 -0.00058 -0.00563 -0.00614 2.63907 R14 2.63499 0.00103 -0.00014 0.00000 0.00022 2.63521 R15 2.59453 0.00376 -0.00035 0.00555 0.00553 2.60005 R16 1.91119 0.00234 -0.00016 0.00138 0.00122 1.91240 R17 2.44486 0.00131 -0.00011 0.00149 0.00144 2.44630 R18 2.69242 -0.00353 0.00069 -0.00671 -0.00633 2.68610 R19 2.62205 -0.00107 -0.00047 -0.00477 -0.00535 2.61670 R20 2.46509 -0.00138 0.00040 0.00049 0.00084 2.46593 R21 2.86687 -0.00050 0.00011 0.00003 0.00014 2.86701 R22 2.08589 0.00007 -0.00011 -0.00099 -0.00111 2.08479 R23 2.08735 -0.00044 -0.00028 -0.00214 -0.00242 2.08493 R24 2.90297 -0.00048 -0.00132 -0.00584 -0.00626 2.89671 R25 2.07706 0.00004 0.00010 0.00025 0.00035 2.07741 R26 2.95834 -0.00069 0.00028 -0.00201 -0.00272 2.95562 R27 2.07717 0.00007 -0.00037 -0.00092 -0.00129 2.07588 R28 2.89947 -0.00021 -0.00063 -0.00432 -0.00512 2.89435 R29 2.07750 0.00029 -0.00031 -0.00033 -0.00064 2.07686 R30 2.06406 -0.00008 -0.00005 -0.00037 -0.00042 2.06364 R31 2.06606 0.00064 0.00004 0.00175 0.00179 2.06785 R32 2.60343 -0.00137 0.00058 0.00044 0.00098 2.60441 R33 2.77229 0.00131 -0.00188 -0.00559 -0.00784 2.76445 R34 2.04320 0.00081 -0.00085 -0.00259 -0.00344 2.03975 A1 1.89112 -0.00009 -0.00046 -0.00402 -0.00448 1.88664 A2 1.89345 0.00027 -0.00048 -0.00100 -0.00148 1.89196 A3 1.85690 0.00064 0.00172 0.02284 0.02131 1.87822 A4 2.14431 -0.00026 -0.00270 -0.01489 -0.01982 2.12449 A5 2.03433 -0.00003 0.00046 -0.00056 -0.00234 2.03199 A6 2.08317 -0.00004 -0.00024 -0.00414 -0.00675 2.07642 A7 2.23312 0.00103 -0.00133 0.00058 -0.00139 2.23173 A8 2.20295 -0.00081 -0.00189 -0.00812 -0.01057 2.19237 A9 1.82468 -0.00014 0.00076 0.00246 0.00301 1.82769 A10 1.99705 -0.00089 -0.00131 -0.00475 -0.00810 1.98895 A11 2.15199 -0.00136 -0.00218 -0.02274 -0.02869 2.12330 A12 2.04374 0.00223 -0.00683 -0.00909 -0.01986 2.02388 A13 2.14333 -0.00029 -0.00020 -0.00301 -0.00313 2.14020 A14 1.83702 0.00044 0.00016 0.00064 0.00077 1.83778 A15 1.90198 -0.00056 0.00017 -0.00229 -0.00214 1.89984 A16 1.95585 0.00005 0.00062 -0.00052 0.00010 1.95594 A17 1.95867 -0.00036 -0.00104 -0.01074 -0.01179 1.94687 A18 1.87665 0.00035 0.00065 0.00450 0.00514 1.88179 A19 1.90110 0.00036 -0.00069 0.00260 0.00187 1.90296 A20 1.86714 0.00022 0.00034 0.00728 0.00760 1.87474 A21 1.89462 -0.00033 -0.00130 -0.01261 -0.01356 1.88106 A22 1.80941 -0.00003 -0.00041 0.00084 -0.00033 1.80909 A23 1.92144 0.00015 -0.00094 0.00171 0.00088 1.92232 A24 2.02808 0.00006 0.00024 0.00011 0.00099 2.02907 A25 1.87962 0.00003 0.00201 0.00777 0.00966 1.88929 A26 1.92877 0.00012 0.00016 0.00152 0.00136 1.93012 A27 1.91917 -0.00014 0.00049 -0.01203 -0.01059 1.90858 A28 1.86347 0.00001 0.00051 0.00301 0.00069 1.86416 A29 1.89280 -0.00022 -0.00120 -0.00225 -0.00272 1.89009 A30 1.99383 -0.00057 -0.00042 -0.00812 -0.00728 1.98655 A31 1.90811 0.00060 -0.00052 0.00937 0.00824 1.91635 A32 1.88359 0.00033 0.00111 0.01031 0.01174 1.89532 A33 1.95758 0.00034 -0.00125 -0.00169 -0.00191 1.95566 A34 1.89758 -0.00017 -0.00015 -0.00579 -0.00505 1.89253 A35 1.92943 0.00006 0.00010 0.00016 -0.00042 1.92901 A36 1.79948 -0.00027 -0.00001 -0.00002 -0.00339 1.79609 A37 1.93921 -0.00002 0.00103 0.00343 0.00532 1.94454 A38 1.93660 0.00003 0.00026 0.00378 0.00516 1.94176 A39 1.79216 -0.00015 -0.00143 -0.00662 -0.01039 1.78177 A40 1.98120 0.00020 0.00071 0.00196 0.00336 1.98457 A41 1.90052 -0.00003 -0.00094 0.00043 0.00009 1.90061 A42 1.94785 0.00017 0.00185 0.00306 0.00574 1.95360 A43 1.93443 -0.00012 -0.00156 -0.00193 -0.00300 1.93142 A44 1.90540 -0.00008 0.00113 0.00252 0.00326 1.90866 A45 2.00310 -0.00024 -0.00090 -0.00296 -0.00421 1.99889 A46 2.09227 -0.00024 0.00048 0.00050 0.00063 2.09290 A47 2.18771 0.00048 0.00040 0.00245 0.00355 2.19126 A48 2.23879 0.00135 -0.00060 0.00353 0.00245 2.24124 A49 1.87803 -0.00065 -0.00052 -0.00354 -0.00419 1.87384 A50 2.16625 -0.00070 0.00121 0.00021 0.00185 2.16810 A51 2.11257 0.00006 -0.00072 -0.00155 -0.00216 2.11042 A52 2.18744 -0.00121 0.00056 -0.00313 -0.00245 2.18499 A53 1.98310 0.00116 0.00016 0.00500 0.00464 1.98774 A54 1.91175 0.00026 0.00007 0.00136 0.00144 1.91319 A55 2.28507 -0.00050 0.00039 0.00004 0.00041 2.28548 A56 2.08627 0.00024 -0.00048 -0.00166 -0.00232 2.08395 A57 1.97322 0.00009 -0.00046 -0.00115 -0.00170 1.97152 A58 2.10630 -0.00013 0.00152 0.00506 0.00627 2.11257 A59 2.20363 0.00003 -0.00103 -0.00417 -0.00550 2.19813 D1 -3.13392 -0.00021 -0.00236 -0.03146 -0.03384 3.11542 D2 1.07448 -0.00031 -0.00365 -0.03523 -0.03889 1.03559 D3 -1.02681 -0.00038 -0.00379 -0.03666 -0.04042 -1.06724 D4 -1.22547 -0.00005 -0.00694 -0.01221 -0.02058 -1.24605 D5 3.07921 0.00018 -0.00615 -0.00784 -0.01250 3.06671 D6 0.94934 0.00022 -0.00643 -0.00885 -0.01535 0.93400 D7 -2.89760 0.00026 0.00406 0.05705 0.06160 -2.83601 D8 -0.73128 0.00015 0.00342 0.05109 0.05560 -0.67568 D9 1.33213 0.00034 0.00293 0.05412 0.05742 1.38954 D10 2.65917 -0.00097 -0.01346 -0.12450 -0.13812 2.52105 D11 0.48721 -0.00019 -0.01357 -0.10908 -0.12325 0.36396 D12 -1.53843 -0.00046 -0.01453 -0.12155 -0.13594 -1.67437 D13 0.13798 0.00158 0.00915 0.07993 0.08873 0.22671 D14 -2.98911 0.00147 0.01113 0.08025 0.09104 -2.89807 D15 3.05711 -0.00009 -0.00720 -0.02098 -0.02785 3.02927 D16 -0.06998 -0.00019 -0.00522 -0.02066 -0.02554 -0.09552 D17 0.63081 -0.00006 -0.01260 -0.03342 -0.04627 0.58454 D18 -1.39896 0.00017 -0.01130 -0.02554 -0.03685 -1.43581 D19 2.71072 -0.00005 -0.01330 -0.03399 -0.04737 2.66335 D20 -2.77248 0.00033 -0.03038 -0.06235 -0.09274 -2.86523 D21 1.48093 0.00056 -0.02907 -0.05446 -0.08332 1.39761 D22 -0.69257 0.00034 -0.03107 -0.06292 -0.09384 -0.78641 D23 -0.22116 0.00038 -0.00645 0.00768 0.00106 -0.22011 D24 2.93620 0.00041 -0.01034 -0.00602 -0.01651 2.91968 D25 3.13777 0.00018 0.00847 0.03299 0.04151 -3.10390 D26 0.01195 0.00021 0.00458 0.01928 0.02394 0.03589 D27 -2.93697 -0.00073 0.01046 0.00172 0.01206 -2.92491 D28 0.21363 -0.00040 0.01585 0.03179 0.04769 0.26132 D29 -0.00775 -0.00023 -0.00407 -0.02160 -0.02574 -0.03349 D30 -3.14033 0.00009 0.00132 0.00846 0.00989 -3.13044 D31 3.07400 -0.00013 -0.00706 -0.02830 -0.03487 3.03912 D32 -0.08301 -0.00003 -0.00916 -0.02866 -0.03736 -0.12037 D33 0.39066 -0.00071 0.02624 0.06079 0.08642 0.47708 D34 -2.76635 -0.00061 0.02413 0.06043 0.08393 -2.68242 D35 -3.07477 0.00027 0.00715 0.02713 0.03384 -3.04093 D36 0.04867 0.00024 0.01160 0.04289 0.05407 0.10274 D37 -0.36149 -0.00012 -0.02327 -0.06003 -0.08291 -0.44441 D38 2.76195 -0.00015 -0.01883 -0.04427 -0.06268 2.69926 D39 -3.08117 0.00008 0.00142 0.01386 0.01517 -3.06600 D40 0.07657 -0.00002 0.00363 0.01426 0.01782 0.09439 D41 3.09950 0.00057 -0.00418 0.01589 0.01176 3.11126 D42 -0.02935 -0.00007 0.00017 -0.01021 -0.01007 -0.03942 D43 0.00758 0.00000 0.00126 -0.00134 -0.00002 0.00756 D44 -3.11881 0.00030 0.00266 0.01905 0.02177 -3.09704 D45 0.00021 0.00015 0.00177 0.01431 0.01608 0.01629 D46 3.13218 -0.00020 -0.00401 -0.01770 -0.02155 3.11063 D47 1.07502 -0.00011 -0.02387 -0.10075 -0.12365 0.95137 D48 -3.11361 -0.00059 -0.02314 -0.11116 -0.13519 3.03439 D49 -1.00120 -0.00012 -0.02237 -0.09647 -0.11892 -1.12013 D50 -3.08454 -0.00017 -0.02264 -0.10003 -0.12170 3.07694 D51 -0.98999 -0.00065 -0.02191 -0.11044 -0.13325 -1.12323 D52 1.12242 -0.00018 -0.02115 -0.09574 -0.11698 1.00544 D53 -1.06704 0.00046 -0.02224 -0.08774 -0.10900 -1.17604 D54 1.02752 -0.00002 -0.02152 -0.09815 -0.12055 0.90697 D55 3.13992 0.00046 -0.02075 -0.08345 -0.10428 3.03564 D56 0.67688 -0.00022 0.00786 0.02513 0.03263 0.70951 D57 2.78227 -0.00001 0.00955 0.02561 0.03466 2.81693 D58 -1.37454 0.00000 0.01080 0.03047 0.04119 -1.33335 D59 2.75366 -0.00062 0.00609 0.01009 0.01612 2.76978 D60 -1.42414 -0.00041 0.00779 0.01057 0.01815 -1.40599 D61 0.70223 -0.00040 0.00903 0.01543 0.02468 0.72691 D62 -1.38144 -0.00043 0.00911 0.02195 0.03114 -1.35030 D63 0.72394 -0.00023 0.01081 0.02243 0.03317 0.75712 D64 2.85032 -0.00021 0.01205 0.02729 0.03970 2.89002 D65 -2.08562 0.00052 0.01849 0.12987 0.14865 -1.93697 D66 -0.04731 0.00032 0.01772 0.12226 0.13991 0.09260 D67 2.02817 0.00020 0.01851 0.12833 0.14660 2.17477 D68 2.07210 0.00105 0.01778 0.14809 0.16605 2.23815 D69 -2.17277 0.00085 0.01700 0.14048 0.15731 -2.01546 D70 -0.09729 0.00073 0.01779 0.14654 0.16399 0.06670 D71 -0.05383 0.00042 0.01791 0.13392 0.15173 0.09789 D72 1.98448 0.00022 0.01714 0.12631 0.14299 2.12747 D73 -2.22323 0.00010 0.01792 0.13237 0.14967 -2.07355 D74 1.71103 0.00019 -0.01663 -0.09244 -0.10926 1.60177 D75 -0.41716 -0.00004 -0.01756 -0.09232 -0.10987 -0.52703 D76 -2.54493 0.00003 -0.01921 -0.09632 -0.11593 -2.66086 D77 -0.36936 0.00002 -0.01511 -0.08785 -0.10306 -0.47241 D78 -2.49755 -0.00021 -0.01605 -0.08773 -0.10367 -2.60121 D79 1.65787 -0.00015 -0.01769 -0.09173 -0.10972 1.54814 D80 -2.44665 0.00017 -0.01644 -0.09366 -0.10985 -2.55650 D81 1.70834 -0.00006 -0.01738 -0.09354 -0.11046 1.59788 D82 -0.41943 0.00001 -0.01902 -0.09754 -0.11652 -0.53595 D83 -0.01254 -0.00014 -0.00380 -0.01190 -0.01573 -0.02827 D84 3.11585 -0.00041 -0.00501 -0.02959 -0.03460 3.08125 D85 -3.13918 -0.00013 -0.00745 -0.02493 -0.03239 3.11161 D86 -0.01079 -0.00040 -0.00866 -0.04262 -0.05126 -0.06204 D87 -0.00508 -0.00072 0.00527 -0.02610 -0.02079 -0.02587 D88 -3.13021 -0.00039 0.00678 -0.00404 0.00274 -3.12747 D89 3.12313 -0.00003 0.00072 0.00134 0.00213 3.12526 D90 -0.00200 0.00029 0.00223 0.02340 0.02566 0.02366 Item Value Threshold Converged? Maximum Force 0.003761 0.002500 NO RMS Force 0.000749 0.001667 YES Maximum Displacement 0.650469 0.010000 NO RMS Displacement 0.160405 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.759450 0.000000 3 O 2.744508 3.353732 0.000000 4 O 8.110973 8.939940 6.401561 0.000000 5 N 4.741694 7.747451 4.705802 4.600123 0.000000 6 N 4.910475 4.478911 2.322427 4.597515 4.777635 7 N 4.050999 5.780584 2.779767 4.091351 2.321850 8 N 6.231226 8.021338 5.118491 2.298655 2.303106 9 N 6.989354 6.455900 4.549253 3.072956 5.445799 10 C 1.415404 3.643191 2.411486 8.128858 5.174364 11 C 4.143640 3.080681 1.428177 5.994904 5.374821 12 C 2.385988 2.477229 1.437908 7.709262 5.610193 13 C 3.800628 1.421589 2.411329 7.944996 6.428200 14 C 4.525834 2.396621 2.328711 6.660379 5.927495 15 C 4.966934 7.154259 4.139281 3.477815 1.365703 16 C 4.885463 5.502643 2.826496 3.591305 3.547370 17 C 6.898290 7.888199 5.235678 1.218192 3.630267 18 C 6.238087 6.594263 4.155236 2.382863 4.087262 19 C 6.297566 5.252204 3.657430 4.279493 5.726262 20 H 0.969688 5.512783 3.641910 8.584797 4.798166 21 H 4.739442 0.970134 3.881714 9.767075 8.219746 22 H 3.973814 7.334021 4.406885 5.494788 1.003413 23 H 5.649313 8.725664 5.705968 4.659620 1.004588 24 H 3.079480 5.346275 2.152653 5.031835 2.568478 25 H 2.096133 3.631116 3.349968 9.190119 6.172519 26 H 2.089910 4.047892 2.716385 7.646332 4.630349 27 H 4.686059 2.942977 2.080718 6.632244 6.310320 28 H 2.676380 2.466255 2.065410 8.459264 6.420194 29 H 3.994390 2.079497 3.195445 8.395335 6.582547 30 H 5.573771 2.488162 3.299671 7.010438 6.855048 31 H 4.600677 3.304508 2.696260 6.153459 5.303772 32 H 6.848794 5.077334 4.117064 5.197379 6.764367 6 7 8 9 10 6 N 0.000000 7 N 2.473799 0.000000 8 N 4.074092 2.391561 0.000000 9 N 2.252743 3.579133 3.765644 0.000000 10 C 4.560696 4.088462 6.399995 6.716298 0.000000 11 C 1.446547 3.124673 5.194314 3.624576 3.564098 12 C 3.562182 3.937352 6.324753 5.804627 1.517159 13 C 3.710001 4.565301 6.826604 5.778773 2.581613 14 C 2.530639 3.815031 5.842129 4.374724 3.504681 15 C 3.648708 1.394495 1.294527 4.088202 5.186141 16 C 1.371645 1.375888 2.717077 2.257933 4.732832 17 C 3.598265 2.874419 1.421421 2.590861 6.916257 18 C 2.215655 2.434223 2.417568 1.384697 6.101860 19 C 1.396537 3.544057 4.489978 1.304913 5.913181 20 H 5.719851 4.545331 6.560637 7.724374 1.948412 21 H 5.316075 6.400063 8.708567 7.365246 3.629748 22 H 4.946440 2.517885 3.208175 5.976744 4.445546 23 H 5.636406 3.226013 2.470255 6.031040 6.114829 24 H 2.711478 1.012000 3.263603 4.272913 3.276603 25 H 5.505726 5.170799 7.466771 7.687125 1.103222 26 H 4.478621 3.684278 5.865638 6.473851 1.103300 27 H 2.072894 4.070200 6.043063 3.983383 4.172550 28 H 4.159279 4.770260 7.141967 6.399359 2.153489 29 H 4.489955 4.960026 7.154206 6.460688 2.604933 30 H 3.013148 4.685763 6.510218 4.476218 4.511834 31 H 2.671046 3.356941 5.227771 4.269870 3.581983 32 H 2.161018 4.532892 5.565456 2.126368 6.375032 11 12 13 14 15 11 C 0.000000 12 C 2.313028 0.000000 13 C 2.383038 1.564045 0.000000 14 C 1.532875 2.421237 1.531622 0.000000 15 C 4.491869 5.254117 5.900989 5.128618 0.000000 16 C 2.531770 4.133252 4.483018 3.385677 2.322913 17 C 4.939002 6.532901 6.841359 5.634496 2.383339 18 C 3.619188 5.465803 5.665747 4.387517 2.723426 19 C 2.528943 4.816793 4.716384 3.357419 4.448887 20 H 5.021171 3.229095 4.513838 5.280828 5.268697 21 H 3.885148 2.730688 1.957752 3.243443 7.757218 22 H 5.273713 5.099651 5.992757 5.719147 2.076813 23 H 6.327585 6.606119 7.392233 6.851079 2.023722 24 H 2.936919 3.232967 4.144007 3.713777 2.109511 25 H 4.370904 2.131483 2.834071 4.079635 6.250911 26 H 3.682987 2.147259 2.754862 3.383225 4.672974 27 H 1.099317 2.731161 2.765189 2.177916 5.408601 28 H 2.853078 1.098508 2.179137 3.169705 6.082322 29 H 3.304956 2.215683 1.099026 2.184986 6.192837 30 H 2.210949 3.352311 2.188120 1.092030 5.950042 31 H 2.152581 2.905456 2.173948 1.094258 4.537114 32 H 2.819861 5.109008 4.833548 3.531156 5.509788 16 17 18 19 20 16 C 0.000000 17 C 2.453369 0.000000 18 C 1.378195 1.462884 0.000000 19 C 2.192062 3.578773 2.138597 0.000000 20 H 5.544469 7.381582 6.866801 7.115372 0.000000 21 H 6.269080 8.680016 7.428329 6.169419 5.408436 22 H 3.878871 4.451232 4.677882 6.060901 3.911165 23 H 4.339490 3.890456 4.647223 6.470538 5.613380 24 H 2.033774 3.818904 3.275596 3.985729 3.619484 25 H 5.778599 7.982267 7.139787 6.813654 2.339903 26 H 4.442252 6.450960 5.753508 5.808251 2.343484 27 H 3.346823 5.654706 4.263921 2.735912 5.624717 28 H 4.878655 7.299967 6.178753 5.320907 3.547535 29 H 5.062305 7.290562 6.234323 5.505774 4.513277 30 H 4.024643 6.102007 4.786776 3.411049 6.338772 31 H 3.101630 5.127779 4.054259 3.522761 5.225393 32 H 3.219690 4.603935 3.191925 1.079390 7.721188 21 22 23 24 25 21 H 0.000000 22 H 7.707892 0.000000 23 H 9.200635 1.729884 0.000000 24 H 5.859817 2.421474 3.563647 0.000000 25 H 3.336434 5.382218 7.080803 4.377582 0.000000 26 H 4.159687 3.896414 5.525296 3.049495 1.778465 27 H 3.749386 6.223305 7.263116 3.825375 4.851926 28 H 2.509572 5.905804 7.419851 3.996760 2.442761 29 H 2.290287 6.058357 7.500612 4.569392 2.606549 30 H 3.418459 6.718916 7.745747 4.701643 4.966494 31 H 4.047031 5.117891 6.168502 3.429722 4.230052 32 H 6.016183 7.046357 7.532854 4.861172 7.177468 26 27 28 29 30 26 H 0.000000 27 H 4.506212 0.000000 28 H 3.059105 2.861738 0.000000 29 H 2.503031 3.826407 2.918791 0.000000 30 H 4.406059 2.474997 3.922014 2.756335 0.000000 31 H 3.123078 3.060224 3.860100 2.378798 1.783851 32 H 6.376415 2.641298 5.462781 5.694804 3.299384 31 32 31 H 0.000000 32 H 3.937407 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.584354 2.686736 -0.835176 2 8 0 -4.158982 -1.639977 0.370005 3 8 0 -1.549193 0.146505 -0.745794 4 8 0 4.726191 -0.662421 0.226409 5 7 0 2.008281 3.048421 0.287567 6 7 0 0.229316 -1.320874 -0.467643 7 7 0 0.983424 0.979656 0.040852 8 7 0 3.351067 1.177455 0.314183 9 7 0 2.220963 -2.360896 -0.304698 10 6 0 -3.015964 1.814721 0.192769 11 6 0 -1.210861 -1.199209 -0.407750 12 6 0 -2.893978 0.383368 -0.295205 13 6 0 -3.197734 -0.686859 0.804151 14 6 0 -1.851479 -1.398032 0.970575 15 6 0 2.168749 1.694365 0.210595 16 6 0 1.168162 -0.368475 -0.162822 17 6 0 3.596125 -0.213416 0.153362 18 6 0 2.388688 -1.003934 -0.085820 19 6 0 0.942870 -2.520459 -0.514023 20 1 0 -2.689243 3.598056 -0.520869 21 1 0 -5.025246 -1.205035 0.330356 22 1 0 1.105313 3.466174 0.417833 23 1 0 2.828749 3.583948 0.509469 24 1 0 0.176241 1.389503 -0.411503 25 1 0 -4.069897 1.988709 0.468546 26 1 0 -2.410996 1.935797 1.107440 27 1 0 -1.645784 -1.894233 -1.140063 28 1 0 -3.575062 0.219396 -1.141347 29 1 0 -3.518765 -0.216551 1.744155 30 1 0 -1.975762 -2.446398 1.249882 31 1 0 -1.238138 -0.892538 1.722699 32 1 0 0.450475 -3.452320 -0.746973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6432223 0.2603318 0.1953689 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1509.6251687973 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -963.503219375 A.U. after 13 cycles Convg = 0.8764D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004237525 RMS 0.000995583 Step number 8 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.76D+00 RLast= 7.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00028 0.00295 0.00679 0.00855 0.01337 Eigenvalues --- 0.01357 0.01825 0.02233 0.02291 0.02321 Eigenvalues --- 0.02443 0.02488 0.02562 0.02818 0.02897 Eigenvalues --- 0.03001 0.03038 0.03209 0.03546 0.03821 Eigenvalues --- 0.04219 0.04714 0.04739 0.05056 0.05251 Eigenvalues --- 0.05458 0.05809 0.06049 0.06094 0.06508 Eigenvalues --- 0.06613 0.07836 0.08110 0.08879 0.11118 Eigenvalues --- 0.12216 0.13510 0.13918 0.15105 0.15981 Eigenvalues --- 0.15986 0.16009 0.16040 0.16099 0.16675 Eigenvalues --- 0.19326 0.20421 0.22100 0.23440 0.23758 Eigenvalues --- 0.24359 0.24882 0.24956 0.25055 0.25146 Eigenvalues --- 0.25346 0.25892 0.27286 0.27722 0.29059 Eigenvalues --- 0.33955 0.34112 0.34314 0.34506 0.34526 Eigenvalues --- 0.34541 0.34704 0.38357 0.38874 0.39725 Eigenvalues --- 0.40195 0.41332 0.41730 0.44340 0.46415 Eigenvalues --- 0.49605 0.51030 0.51280 0.51389 0.52833 Eigenvalues --- 0.55104 0.57078 0.59033 0.60844 0.61116 Eigenvalues --- 0.61369 0.64427 0.68726 0.77029 0.97679 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.966 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.07201 -0.07201 Cosine: 0.966 > 0.500 Length: 1.051 GDIIS step was calculated using 2 of the last 8 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.18998749 RMS(Int)= 0.00968359 Iteration 2 RMS(Cart)= 0.02158819 RMS(Int)= 0.00126652 Iteration 3 RMS(Cart)= 0.00029185 RMS(Int)= 0.00125578 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00125578 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67473 0.00133 0.00019 0.00837 0.00856 2.68329 R2 1.83244 -0.00037 0.00001 0.00000 0.00001 1.83245 R3 2.68641 0.00014 0.00010 0.00311 0.00321 2.68962 R4 1.83329 -0.00035 -0.00001 -0.00054 -0.00055 1.83274 R5 2.69886 -0.00263 -0.00004 -0.00408 -0.00314 2.69572 R6 2.71725 -0.00185 0.00004 -0.00236 -0.00341 2.71384 R7 2.30205 0.00140 0.00014 0.00613 0.00626 2.30831 R8 2.58080 0.00334 -0.00026 -0.00753 -0.00780 2.57301 R9 1.89618 0.00354 -0.00011 -0.00092 -0.00103 1.89515 R10 1.89840 0.00332 -0.00016 -0.00288 -0.00304 1.89536 R11 2.73358 0.00056 0.00018 0.00482 0.00500 2.73858 R12 2.59203 0.00196 0.00003 0.00224 0.00227 2.59430 R13 2.63907 0.00029 -0.00027 -0.00945 -0.00970 2.62937 R14 2.63521 0.00302 0.00001 0.00035 0.00051 2.63573 R15 2.60005 0.00424 0.00024 0.01081 0.01116 2.61122 R16 1.91240 0.00345 0.00005 0.00300 0.00305 1.91546 R17 2.44630 0.00092 0.00006 0.00363 0.00377 2.45008 R18 2.68610 -0.00177 -0.00027 -0.01490 -0.01527 2.67083 R19 2.61670 0.00061 -0.00023 -0.00772 -0.00795 2.60875 R20 2.46593 -0.00080 0.00004 0.00058 0.00062 2.46655 R21 2.86701 0.00111 0.00001 0.00336 0.00337 2.87038 R22 2.08479 -0.00015 -0.00005 -0.00152 -0.00156 2.08322 R23 2.08493 -0.00002 -0.00010 -0.00415 -0.00426 2.08067 R24 2.89671 0.00016 -0.00027 -0.00562 -0.00405 2.89266 R25 2.07741 -0.00031 0.00001 -0.00008 -0.00006 2.07735 R26 2.95562 -0.00056 -0.00012 -0.00769 -0.00958 2.94603 R27 2.07588 0.00003 -0.00006 -0.00175 -0.00180 2.07408 R28 2.89435 -0.00013 -0.00022 -0.00594 -0.00609 2.88826 R29 2.07686 0.00044 -0.00003 0.00001 -0.00002 2.07684 R30 2.06364 0.00003 -0.00002 -0.00046 -0.00048 2.06315 R31 2.06785 0.00021 0.00008 0.00293 0.00300 2.07085 R32 2.60441 -0.00111 0.00004 -0.00018 -0.00021 2.60420 R33 2.76445 0.00406 -0.00034 -0.00624 -0.00675 2.75770 R34 2.03975 0.00210 -0.00015 -0.00296 -0.00310 2.03665 A1 1.88664 0.00009 -0.00019 -0.00563 -0.00582 1.88082 A2 1.89196 0.00049 -0.00006 -0.00126 -0.00132 1.89064 A3 1.87822 0.00117 0.00092 0.03851 0.03224 1.91045 A4 2.12449 0.00012 -0.00086 -0.02877 -0.03393 2.09057 A5 2.03199 -0.00062 -0.00010 -0.00800 -0.01244 2.01955 A6 2.07642 -0.00016 -0.00029 -0.01311 -0.01835 2.05807 A7 2.23173 0.00007 -0.00006 0.00136 0.00128 2.23301 A8 2.19237 0.00088 -0.00046 -0.00715 -0.00764 2.18473 A9 1.82769 -0.00070 0.00013 0.00397 0.00407 1.83177 A10 1.98895 -0.00087 -0.00035 -0.00836 -0.01000 1.97895 A11 2.12330 -0.00131 -0.00124 -0.03823 -0.04089 2.08241 A12 2.02388 0.00283 -0.00086 -0.00423 -0.00769 2.01619 A13 2.14020 -0.00017 -0.00014 -0.00503 -0.00510 2.13509 A14 1.83778 -0.00007 0.00003 0.00105 0.00109 1.83887 A15 1.89984 -0.00035 -0.00009 -0.00356 -0.00369 1.89615 A16 1.95594 -0.00008 0.00000 -0.00181 -0.00180 1.95415 A17 1.94687 -0.00011 -0.00051 -0.01986 -0.02041 1.92646 A18 1.88179 0.00027 0.00022 0.01287 0.01305 1.89484 A19 1.90296 0.00027 0.00008 0.00156 0.00151 1.90447 A20 1.87474 0.00003 0.00033 0.01207 0.01230 1.88704 A21 1.88106 -0.00043 -0.00059 -0.02181 -0.02172 1.85934 A22 1.80909 -0.00024 -0.00001 0.00427 0.00261 1.81170 A23 1.92232 0.00037 0.00004 0.00619 0.00656 1.92888 A24 2.02907 0.00051 0.00004 -0.00030 0.00095 2.03002 A25 1.88929 -0.00032 0.00042 0.00956 0.00973 1.89902 A26 1.93012 0.00013 0.00006 0.00138 0.00098 1.93111 A27 1.90858 -0.00003 -0.00046 -0.01697 -0.01602 1.89257 A28 1.86416 0.00001 0.00003 -0.00351 -0.00872 1.85544 A29 1.89009 -0.00033 -0.00012 -0.00196 -0.00044 1.88965 A30 1.98655 -0.00082 -0.00031 -0.01174 -0.00996 1.97658 A31 1.91635 0.00082 0.00036 0.01308 0.01229 1.92864 A32 1.89532 0.00034 0.00051 0.02106 0.02219 1.91751 A33 1.95566 0.00073 -0.00008 0.00013 0.00150 1.95717 A34 1.89253 -0.00048 -0.00022 -0.01093 -0.00993 1.88260 A35 1.92901 0.00025 -0.00002 0.00057 -0.00055 1.92846 A36 1.79609 -0.00049 -0.00015 -0.00336 -0.00892 1.78717 A37 1.94454 -0.00016 0.00023 0.00495 0.00672 1.95126 A38 1.94176 0.00011 0.00022 0.00813 0.01044 1.95220 A39 1.78177 -0.00004 -0.00045 -0.00825 -0.01234 1.76943 A40 1.98457 0.00036 0.00015 0.00126 0.00261 1.98718 A41 1.90061 -0.00017 0.00000 0.00335 0.00423 1.90485 A42 1.95360 0.00019 0.00025 0.00427 0.00574 1.95933 A43 1.93142 -0.00031 -0.00013 -0.00206 -0.00130 1.93012 A44 1.90866 -0.00006 0.00014 0.00091 0.00040 1.90906 A45 1.99889 -0.00075 -0.00018 -0.00539 -0.00569 1.99320 A46 2.09290 -0.00007 0.00003 0.00096 0.00087 2.09377 A47 2.19126 0.00082 0.00015 0.00449 0.00487 2.19613 A48 2.24124 0.00083 0.00011 0.00767 0.00764 2.24888 A49 1.87384 -0.00006 -0.00018 -0.00603 -0.00634 1.86751 A50 2.16810 -0.00077 0.00008 -0.00167 -0.00149 2.16661 A51 2.11042 0.00055 -0.00009 -0.00113 -0.00114 2.10928 A52 2.18499 -0.00096 -0.00011 -0.00761 -0.00763 2.17736 A53 1.98774 0.00041 0.00020 0.00862 0.00855 1.99629 A54 1.91319 0.00033 0.00006 0.00238 0.00240 1.91559 A55 2.28548 -0.00096 0.00002 -0.00052 -0.00058 2.28490 A56 2.08395 0.00062 -0.00010 -0.00284 -0.00329 2.08066 A57 1.97152 0.00052 -0.00007 -0.00234 -0.00273 1.96878 A58 2.11257 -0.00085 0.00027 0.00685 0.00678 2.11935 A59 2.19813 0.00034 -0.00024 -0.00637 -0.00693 2.19121 D1 3.11542 -0.00038 -0.00146 -0.05190 -0.05343 3.06200 D2 1.03559 -0.00043 -0.00168 -0.06445 -0.06613 0.96946 D3 -1.06724 -0.00034 -0.00175 -0.06475 -0.06643 -1.13366 D4 -1.24605 -0.00008 -0.00089 -0.00543 -0.00873 -1.25479 D5 3.06671 0.00041 -0.00054 0.00488 0.00689 3.07360 D6 0.93400 0.00044 -0.00066 0.00158 0.00078 0.93478 D7 -2.83601 0.00028 0.00266 0.11894 0.12243 -2.71357 D8 -0.67568 0.00052 0.00240 0.10987 0.11412 -0.56156 D9 1.38954 0.00071 0.00248 0.11675 0.11986 1.50940 D10 2.52105 -0.00146 -0.00596 -0.20968 -0.21592 2.30514 D11 0.36396 -0.00045 -0.00532 -0.18311 -0.18950 0.17447 D12 -1.67437 -0.00069 -0.00587 -0.20488 -0.21061 -1.88498 D13 0.22671 0.00172 0.00383 0.13906 0.14175 0.36846 D14 -2.89807 0.00167 0.00393 0.13538 0.13832 -2.75975 D15 3.02927 -0.00047 -0.00120 -0.02581 -0.02603 3.00324 D16 -0.09552 -0.00052 -0.00110 -0.02949 -0.02945 -0.12497 D17 0.58454 -0.00034 -0.00200 -0.03110 -0.03350 0.55103 D18 -1.43581 -0.00004 -0.00159 -0.02099 -0.02227 -1.45807 D19 2.66335 -0.00032 -0.00205 -0.03060 -0.03254 2.63082 D20 -2.86523 0.00077 -0.00401 -0.03925 -0.04367 -2.90890 D21 1.39761 0.00108 -0.00360 -0.02914 -0.03243 1.36518 D22 -0.78641 0.00079 -0.00405 -0.03875 -0.04271 -0.82912 D23 -0.22011 0.00044 0.00005 0.03079 0.03083 -0.18928 D24 2.91968 0.00046 -0.00071 0.01285 0.01221 2.93189 D25 -3.10390 -0.00070 0.00179 0.03916 0.04103 -3.06288 D26 0.03589 -0.00067 0.00103 0.02122 0.02240 0.05829 D27 -2.92491 -0.00035 0.00052 -0.02303 -0.02258 -2.94749 D28 0.26132 -0.00082 0.00206 0.01981 0.02198 0.28330 D29 -0.03349 0.00060 -0.00111 -0.02957 -0.03076 -0.06425 D30 -3.13044 0.00014 0.00043 0.01327 0.01380 -3.11665 D31 3.03912 0.00034 -0.00151 -0.04233 -0.04332 2.99580 D32 -0.12037 0.00038 -0.00161 -0.03845 -0.03971 -0.16009 D33 0.47708 -0.00178 0.00373 0.04872 0.05150 0.52858 D34 -2.68242 -0.00174 0.00362 0.05259 0.05511 -2.62731 D35 -3.04093 -0.00033 0.00146 0.03869 0.03991 -3.00102 D36 0.10274 -0.00036 0.00234 0.05940 0.06143 0.16417 D37 -0.44441 0.00031 -0.00358 -0.05870 -0.06267 -0.50707 D38 2.69926 0.00028 -0.00271 -0.03799 -0.04115 2.65811 D39 -3.06600 -0.00042 0.00066 0.01434 0.01471 -3.05129 D40 0.09439 -0.00045 0.00077 0.01032 0.01097 0.10536 D41 3.11126 -0.00021 0.00051 0.01418 0.01480 3.12606 D42 -0.03942 0.00046 -0.00043 0.00089 0.00058 -0.03884 D43 0.00756 -0.00017 -0.00000 -0.01008 -0.00996 -0.00240 D44 -3.09704 0.00010 0.00094 0.02230 0.02358 -3.07346 D45 0.01629 -0.00025 0.00069 0.02463 0.02528 0.04157 D46 3.11063 0.00021 -0.00093 -0.02031 -0.02102 3.08961 D47 0.95137 0.00016 -0.00534 -0.14269 -0.14615 0.80522 D48 3.03439 -0.00038 -0.00584 -0.16675 -0.17429 2.86009 D49 -1.12013 0.00010 -0.00514 -0.13788 -0.14319 -1.26331 D50 3.07694 0.00002 -0.00526 -0.13924 -0.14265 2.93429 D51 -1.12323 -0.00053 -0.00575 -0.16330 -0.17079 -1.29402 D52 1.00544 -0.00005 -0.00505 -0.13443 -0.13968 0.86576 D53 -1.17604 0.00035 -0.00471 -0.11713 -0.11994 -1.29598 D54 0.90697 -0.00020 -0.00521 -0.14119 -0.14808 0.75889 D55 3.03564 0.00028 -0.00450 -0.11233 -0.11697 2.91867 D56 0.70951 -0.00049 0.00141 0.00464 0.00557 0.71509 D57 2.81693 -0.00009 0.00150 0.00517 0.00594 2.82287 D58 -1.33335 -0.00004 0.00178 0.00966 0.01139 -1.32197 D59 2.76978 -0.00091 0.00070 -0.01958 -0.01896 2.75082 D60 -1.40599 -0.00052 0.00078 -0.01906 -0.01860 -1.42459 D61 0.72691 -0.00047 0.00107 -0.01456 -0.01315 0.71376 D62 -1.35030 -0.00084 0.00135 -0.00562 -0.00405 -1.35435 D63 0.75712 -0.00045 0.00143 -0.00509 -0.00368 0.75344 D64 2.89002 -0.00040 0.00171 -0.00060 0.00177 2.89179 D65 -1.93697 0.00106 0.00642 0.19728 0.20403 -1.73294 D66 0.09260 0.00055 0.00604 0.18264 0.18811 0.28072 D67 2.17477 0.00031 0.00633 0.19266 0.19846 2.37323 D68 2.23815 0.00160 0.00717 0.22821 0.23570 2.47385 D69 -2.01546 0.00109 0.00679 0.21358 0.21978 -1.79568 D70 0.06670 0.00085 0.00708 0.22359 0.23013 0.29684 D71 0.09789 0.00085 0.00655 0.20379 0.21009 0.30799 D72 2.12747 0.00034 0.00618 0.18915 0.19417 2.32164 D73 -2.07355 0.00010 0.00646 0.19917 0.20452 -1.86903 D74 1.60177 0.00046 -0.00472 -0.12028 -0.12520 1.47657 D75 -0.52703 -0.00004 -0.00475 -0.11892 -0.12366 -0.65069 D76 -2.66086 0.00012 -0.00501 -0.12161 -0.12727 -2.78814 D77 -0.47241 0.00009 -0.00445 -0.11387 -0.11816 -0.59058 D78 -2.60121 -0.00041 -0.00448 -0.11250 -0.11662 -2.71784 D79 1.54814 -0.00025 -0.00474 -0.11519 -0.12024 1.42790 D80 -2.55650 0.00052 -0.00474 -0.12168 -0.12593 -2.68244 D81 1.59788 0.00002 -0.00477 -0.12032 -0.12439 1.47349 D82 -0.53595 0.00018 -0.00503 -0.12301 -0.12801 -0.66396 D83 -0.02827 0.00055 -0.00068 -0.00769 -0.00847 -0.03674 D84 3.08125 0.00027 -0.00149 -0.03573 -0.03746 3.04380 D85 3.11161 0.00057 -0.00140 -0.02468 -0.02598 3.08564 D86 -0.06204 0.00030 -0.00221 -0.05271 -0.05496 -0.11701 D87 -0.02587 0.00010 -0.00090 -0.02956 -0.03047 -0.05635 D88 -3.12747 0.00040 0.00012 0.00536 0.00560 -3.12187 D89 3.12526 -0.00061 0.00009 -0.01566 -0.01566 3.10960 D90 0.02366 -0.00031 0.00111 0.01927 0.02041 0.04407 Item Value Threshold Converged? Maximum Force 0.004238 0.002500 NO RMS Force 0.000996 0.001667 YES Maximum Displacement 1.002404 0.010000 NO RMS Displacement 0.199738 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.835008 0.000000 3 O 2.648806 3.235346 0.000000 4 O 7.495392 8.882361 6.361791 0.000000 5 N 4.008180 7.680402 4.670238 4.593691 0.000000 6 N 4.600748 4.389906 2.304692 4.586604 4.772366 7 N 3.421619 5.701174 2.753614 4.092265 2.314378 8 N 5.553664 7.966218 5.085125 2.293539 2.301797 9 N 6.570248 6.389692 4.523078 3.060570 5.432977 10 C 1.419934 3.719905 2.397762 7.799897 4.848725 11 C 4.001316 2.973916 1.426513 5.991781 5.380409 12 C 2.387932 2.475561 1.436102 7.617558 5.463862 13 C 3.776688 1.423285 2.397956 7.942848 6.437105 14 C 4.323443 2.386724 2.328092 6.683085 5.970472 15 C 4.271785 7.088397 4.106674 3.473822 1.361578 16 C 4.387152 5.421716 2.793790 3.586999 3.539024 17 C 6.279387 7.824884 5.194079 1.221506 3.617988 18 C 5.717655 6.524463 4.123190 2.377804 4.078603 19 C 5.990836 5.171596 3.639839 4.269276 5.717342 20 H 0.969692 5.606514 3.575246 7.894875 3.984717 21 H 4.920227 0.969843 3.773756 9.709073 8.150610 22 H 3.252141 7.267844 4.397284 5.460559 1.002869 23 H 4.917178 8.664037 5.667684 4.643857 1.002981 24 H 2.521129 5.269880 2.147973 5.013507 2.535035 25 H 2.098201 3.854903 3.337092 8.887256 5.780548 26 H 2.077818 4.038230 2.759596 7.344995 4.548610 27 H 4.702999 2.805459 2.083886 6.624516 6.298212 28 H 2.754342 2.510433 2.062818 8.419228 6.182318 29 H 4.003743 2.080579 3.253051 8.474997 6.726637 30 H 5.404675 2.517098 3.300233 7.052862 6.908590 31 H 4.223788 3.319540 2.694263 6.189395 5.376666 32 H 6.645708 5.008593 4.112359 5.179535 6.754922 6 7 8 9 10 6 N 0.000000 7 N 2.484761 0.000000 8 N 4.072702 2.396549 0.000000 9 N 2.246637 3.581680 3.756843 0.000000 10 C 4.390733 3.767018 6.062864 6.476858 0.000000 11 C 1.449192 3.138424 5.203415 3.621116 3.493329 12 C 3.543527 3.816171 6.210851 5.769852 1.518942 13 C 3.695408 4.552703 6.837193 5.762706 2.570424 14 C 2.531769 3.834492 5.884277 4.370765 3.359876 15 C 3.648735 1.394767 1.296525 4.080591 4.851534 16 C 1.372844 1.381796 2.717155 2.256309 4.463125 17 C 3.589272 2.872169 1.413342 2.583448 6.588248 18 C 2.211357 2.438384 2.414503 1.380490 5.815573 19 C 1.391403 3.549984 4.485834 1.305240 5.732826 20 H 5.401156 3.904018 5.813165 7.261422 1.948496 21 H 5.233960 6.320943 8.652720 7.301266 3.786979 22 H 4.940043 2.494418 3.181208 5.947476 4.126061 23 H 5.624740 3.212813 2.457335 6.009104 5.781208 24 H 2.729574 1.013615 3.244408 4.273204 3.047594 25 H 5.400110 4.859031 7.123481 7.518171 1.102394 26 H 4.272496 3.479797 5.638929 6.172342 1.101046 27 H 2.082225 4.080572 6.040668 3.992322 4.208939 28 H 4.240265 4.640912 7.019417 6.485225 2.163251 29 H 4.521471 5.045946 7.273837 6.481248 2.617854 30 H 3.023743 4.714942 6.568460 4.488045 4.389836 31 H 2.671916 3.385770 5.292513 4.260325 3.301471 32 H 2.159042 4.540463 5.557731 2.121517 6.257450 11 12 13 14 15 11 C 0.000000 12 C 2.337173 0.000000 13 C 2.366954 1.558975 0.000000 14 C 1.530732 2.406136 1.528400 0.000000 15 C 4.501263 5.126728 5.905478 5.166250 0.000000 16 C 2.536025 4.054279 4.469510 3.398877 2.320490 17 C 4.937482 6.434324 6.837573 5.658964 2.374565 18 C 3.619558 5.394284 5.653583 4.397301 2.719579 19 C 2.521788 4.810309 4.690571 3.334606 4.445450 20 H 4.880878 3.227955 4.493425 5.067586 4.518680 21 H 3.792138 2.732942 1.958155 3.234720 7.690523 22 H 5.282941 4.955088 5.987600 5.734535 2.053305 23 H 6.329270 6.456711 7.402761 6.893425 2.011170 24 H 2.967518 3.138082 4.157622 3.760177 2.087364 25 H 4.366313 2.142143 2.915929 4.039611 5.897778 26 H 3.563930 2.148251 2.682582 3.138751 4.492417 27 H 1.099284 2.822699 2.751210 2.176716 5.406223 28 H 2.974674 1.097554 2.190410 3.241035 5.919928 29 H 3.324492 2.216015 1.099015 2.189591 6.313194 30 H 2.210648 3.365617 2.189126 1.091774 5.999753 31 H 2.154996 2.825132 2.171365 1.095848 4.597493 32 H 2.816275 5.145557 4.815727 3.507097 5.505463 16 17 18 19 20 16 C 0.000000 17 C 2.447801 0.000000 18 C 1.378083 1.459313 0.000000 19 C 2.192356 3.572502 2.136341 0.000000 20 H 5.029882 6.699860 6.303184 6.778540 0.000000 21 H 6.190714 8.616191 7.360121 6.094187 5.620738 22 H 3.859172 4.413882 4.649313 6.042438 3.083313 23 H 4.324672 3.869176 4.629797 6.453906 4.782510 24 H 2.035580 3.797297 3.271531 3.997290 3.102901 25 H 5.552112 7.678492 6.900951 6.713562 2.314858 26 H 4.197382 6.165362 5.462660 5.541785 2.348954 27 H 3.351244 5.648221 4.267754 2.750280 5.637301 28 H 4.852521 7.241358 6.181482 5.455946 3.593325 29 H 5.123806 7.373427 6.287601 5.499704 4.527869 30 H 4.050819 6.145744 4.812832 3.397658 6.146605 31 H 3.121699 5.166972 4.067671 3.489722 4.825239 32 H 3.220055 4.592743 3.186036 1.077747 7.487284 21 22 23 24 25 21 H 0.000000 22 H 7.644039 0.000000 23 H 9.137714 1.718614 0.000000 24 H 5.782718 2.416120 3.527729 0.000000 25 H 3.650853 4.972363 6.671202 4.129320 0.000000 26 H 4.243795 3.845333 5.430650 3.018695 1.783971 27 H 3.627520 6.228287 7.246790 3.842566 4.956948 28 H 2.493074 5.657950 7.176105 3.849290 2.416335 29 H 2.290443 6.177008 7.649604 4.692115 2.682948 30 H 3.437025 6.737716 7.800222 4.751410 4.966496 31 H 4.062514 5.140819 6.240877 3.492093 4.051681 32 H 5.953074 7.032475 7.515086 4.877313 7.155338 26 27 28 29 30 26 H 0.000000 27 H 4.458727 0.000000 28 H 3.057897 3.100270 0.000000 29 H 2.488292 3.819329 2.863851 0.000000 30 H 4.142042 2.475059 4.054973 2.718217 0.000000 31 H 2.739377 3.062893 3.841664 2.416643 1.785196 32 H 6.137463 2.664312 5.672679 5.671539 3.278111 31 32 31 H 0.000000 32 H 3.901005 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.926526 2.748487 -0.510049 2 8 0 -4.228469 -1.460481 0.092412 3 8 0 -1.567804 0.141723 -0.813825 4 8 0 4.627305 -0.800915 0.283647 5 7 0 2.034948 2.984359 0.052621 6 7 0 0.130378 -1.365873 -0.420206 7 7 0 0.938496 0.947036 -0.006160 8 7 0 3.319725 1.082555 0.227999 9 7 0 2.080673 -2.445047 -0.138938 10 6 0 -2.684575 1.913856 0.353065 11 6 0 -1.309730 -1.203905 -0.416812 12 6 0 -2.845653 0.554136 -0.304505 13 6 0 -3.301590 -0.558933 0.687262 14 6 0 -2.002676 -1.322789 0.942906 15 6 0 2.151531 1.628365 0.092384 16 6 0 1.086906 -0.419394 -0.148297 17 6 0 3.511950 -0.316383 0.168367 18 6 0 2.284506 -1.086181 -0.005954 19 6 0 0.800225 -2.583458 -0.350947 20 1 0 -1.893239 3.632418 -0.112734 21 1 0 -5.075103 -0.999975 -0.015948 22 1 0 1.157705 3.415663 0.276603 23 1 0 2.874004 3.499068 0.245053 24 1 0 0.178280 1.360924 -0.533591 25 1 0 -3.686479 2.328328 0.552251 26 1 0 -2.167696 1.789190 1.317221 27 1 0 -1.747327 -1.908984 -1.137782 28 1 0 -3.548048 0.614706 -1.145693 29 1 0 -3.716335 -0.135875 1.612920 30 1 0 -2.183472 -2.352396 1.257855 31 1 0 -1.397760 -0.811692 1.700362 32 1 0 0.294518 -3.514987 -0.546018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6520324 0.2758706 0.2024489 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1525.1953284984 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -963.505104104 A.U. after 14 cycles Convg = 0.3623D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009401242 RMS 0.001573018 Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.06D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00129 0.00301 0.00455 0.00728 0.01330 Eigenvalues --- 0.01353 0.01749 0.02272 0.02311 0.02341 Eigenvalues --- 0.02449 0.02524 0.02647 0.02877 0.02952 Eigenvalues --- 0.03005 0.03096 0.03270 0.03653 0.03856 Eigenvalues --- 0.04258 0.04728 0.04911 0.05024 0.05492 Eigenvalues --- 0.05601 0.05788 0.06058 0.06248 0.06440 Eigenvalues --- 0.06883 0.07837 0.08052 0.08948 0.11143 Eigenvalues --- 0.11991 0.12686 0.13859 0.15174 0.15898 Eigenvalues --- 0.15986 0.16010 0.16027 0.16038 0.16514 Eigenvalues --- 0.19084 0.20270 0.22175 0.23460 0.23674 Eigenvalues --- 0.24428 0.24810 0.24929 0.24990 0.25129 Eigenvalues --- 0.25365 0.25824 0.27328 0.27590 0.29678 Eigenvalues --- 0.33961 0.34113 0.34306 0.34506 0.34536 Eigenvalues --- 0.34546 0.34779 0.38278 0.39054 0.39613 Eigenvalues --- 0.40175 0.41360 0.41767 0.44309 0.46525 Eigenvalues --- 0.49348 0.50965 0.51275 0.51385 0.54072 Eigenvalues --- 0.54772 0.57204 0.59180 0.60821 0.61111 Eigenvalues --- 0.61416 0.64286 0.68238 0.78240 0.97549 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.542 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.28810 -0.28810 Cosine: 0.542 > 0.500 Length: 1.836 GDIIS step was calculated using 2 of the last 9 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.670 Iteration 1 RMS(Cart)= 0.16212265 RMS(Int)= 0.00839260 Iteration 2 RMS(Cart)= 0.02218889 RMS(Int)= 0.00165472 Iteration 3 RMS(Cart)= 0.00022793 RMS(Int)= 0.00164809 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00164809 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68329 0.00255 0.00165 0.01340 0.01505 2.69833 R2 1.83245 -0.00028 0.00000 -0.00064 -0.00064 1.83181 R3 2.68962 -0.00073 0.00062 0.00267 0.00329 2.69291 R4 1.83274 -0.00011 -0.00011 -0.00057 -0.00067 1.83206 R5 2.69572 -0.00163 -0.00061 -0.00533 -0.00532 2.69039 R6 2.71384 -0.00053 -0.00066 -0.00927 -0.01164 2.70219 R7 2.30831 -0.00147 0.00121 0.01017 0.01138 2.31969 R8 2.57301 0.00940 -0.00151 -0.00609 -0.00759 2.56541 R9 1.89515 0.00537 -0.00020 0.00310 0.00290 1.89804 R10 1.89536 0.00575 -0.00059 0.00063 0.00005 1.89541 R11 2.73858 0.00050 0.00097 0.00268 0.00365 2.74222 R12 2.59430 0.00137 0.00044 0.00323 0.00378 2.59808 R13 2.62937 0.00326 -0.00187 -0.01182 -0.01353 2.61584 R14 2.63573 0.00398 0.00010 -0.00270 -0.00265 2.63308 R15 2.61122 0.00175 0.00216 0.01373 0.01578 2.62700 R16 1.91546 0.00408 0.00059 0.00488 0.00547 1.92092 R17 2.45008 -0.00025 0.00073 0.00724 0.00800 2.45808 R18 2.67083 0.00247 -0.00295 -0.02726 -0.03012 2.64071 R19 2.60875 0.00315 -0.00154 -0.00928 -0.01098 2.59777 R20 2.46655 0.00060 0.00012 -0.00067 -0.00057 2.46597 R21 2.87038 0.00441 0.00065 0.00979 0.01044 2.88082 R22 2.08322 -0.00066 -0.00030 -0.00177 -0.00207 2.08116 R23 2.08067 0.00070 -0.00082 -0.00569 -0.00651 2.07417 R24 2.89266 0.00111 -0.00078 0.00246 0.00377 2.89644 R25 2.07735 -0.00096 -0.00001 -0.00132 -0.00133 2.07602 R26 2.94603 -0.00085 -0.00185 -0.01957 -0.02315 2.92289 R27 2.07408 0.00004 -0.00035 -0.00102 -0.00137 2.07271 R28 2.88826 0.00042 -0.00118 -0.00165 -0.00215 2.88611 R29 2.07684 0.00045 -0.00000 0.00164 0.00164 2.07847 R30 2.06315 0.00012 -0.00009 -0.00048 -0.00057 2.06259 R31 2.07085 -0.00069 0.00058 0.00387 0.00445 2.07530 R32 2.60420 -0.00005 -0.00004 -0.00311 -0.00327 2.60093 R33 2.75770 0.00684 -0.00130 0.00124 -0.00002 2.75768 R34 2.03665 0.00334 -0.00060 -0.00031 -0.00091 2.03573 A1 1.88082 0.00009 -0.00112 -0.00636 -0.00749 1.87333 A2 1.89064 0.00070 -0.00025 0.00022 -0.00004 1.89061 A3 1.91045 0.00117 0.00623 0.03632 0.03103 1.94148 A4 2.09057 0.00023 -0.00655 -0.03429 -0.04651 2.04406 A5 2.01955 -0.00114 -0.00240 -0.01641 -0.02457 1.99498 A6 2.05807 -0.00002 -0.00354 -0.02078 -0.03172 2.02634 A7 2.23301 -0.00178 0.00025 0.00948 0.00866 2.24167 A8 2.18473 0.00365 -0.00148 0.00646 0.00382 2.18855 A9 1.83177 -0.00145 0.00079 0.00347 0.00374 1.83551 A10 1.97895 -0.00010 -0.00193 -0.00031 -0.00283 1.97612 A11 2.08241 -0.00059 -0.00790 -0.02434 -0.03249 2.04992 A12 2.01619 0.00272 -0.00149 0.04744 0.04573 2.06193 A13 2.13509 -0.00016 -0.00099 -0.00656 -0.00750 2.12759 A14 1.83887 -0.00099 0.00021 0.00148 0.00169 1.84056 A15 1.89615 0.00121 -0.00071 -0.00106 -0.00175 1.89441 A16 1.95415 -0.00127 -0.00035 -0.01648 -0.01682 1.93732 A17 1.92646 0.00046 -0.00394 -0.01905 -0.02303 1.90343 A18 1.89484 -0.00034 0.00252 0.01740 0.01980 1.91465 A19 1.90447 0.00031 0.00029 0.00661 0.00671 1.91118 A20 1.88704 -0.00036 0.00238 0.01369 0.01566 1.90270 A21 1.85934 0.00074 -0.00420 -0.01594 -0.01892 1.84041 A22 1.81170 -0.00032 0.00050 0.01319 0.01040 1.82210 A23 1.92888 -0.00035 0.00127 0.00555 0.00766 1.93655 A24 2.03002 0.00007 0.00018 -0.00512 -0.00315 2.02687 A25 1.89902 -0.00077 0.00188 -0.00057 0.00074 1.89976 A26 1.93111 0.00064 0.00019 0.00322 0.00328 1.93439 A27 1.89257 0.00129 -0.00309 -0.00414 -0.00568 1.88689 A28 1.85544 -0.00011 -0.00169 -0.00826 -0.01621 1.83923 A29 1.88965 -0.00052 -0.00008 -0.00067 0.00143 1.89108 A30 1.97658 -0.00120 -0.00192 -0.00950 -0.00879 1.96779 A31 1.92864 0.00033 0.00237 0.00241 0.00333 1.93197 A32 1.91751 0.00022 0.00429 0.01964 0.02470 1.94221 A33 1.95717 0.00029 0.00029 0.00151 0.00280 1.95996 A34 1.88260 -0.00092 -0.00192 -0.01165 -0.01257 1.87003 A35 1.92846 0.00065 -0.00011 -0.00413 -0.00530 1.92316 A36 1.78717 -0.00001 -0.00172 0.00043 -0.00667 1.78049 A37 1.95126 -0.00039 0.00130 0.00194 0.00513 1.95638 A38 1.95220 0.00030 0.00202 0.01210 0.01644 1.96864 A39 1.76943 -0.00001 -0.00238 0.00130 -0.00535 1.76408 A40 1.98718 0.00035 0.00050 -0.00549 -0.00322 1.98396 A41 1.90485 -0.00019 0.00082 0.01136 0.01285 1.91770 A42 1.95933 0.00014 0.00111 -0.00221 0.00004 1.95938 A43 1.93012 -0.00027 -0.00025 0.00611 0.00714 1.93727 A44 1.90906 -0.00004 0.00008 -0.00943 -0.01008 1.89899 A45 1.99320 -0.00197 -0.00110 -0.00430 -0.00538 1.98783 A46 2.09377 0.00075 0.00017 0.00263 0.00281 2.09658 A47 2.19613 0.00122 0.00094 0.00189 0.00264 2.19877 A48 2.24888 -0.00087 0.00148 0.01613 0.01756 2.26644 A49 1.86751 0.00123 -0.00122 -0.00599 -0.00694 1.86056 A50 2.16661 -0.00036 -0.00029 -0.01035 -0.01099 2.15562 A51 2.10928 0.00115 -0.00022 0.00173 0.00118 2.11046 A52 2.17736 0.00015 -0.00147 -0.01602 -0.01779 2.15957 A53 1.99629 -0.00127 0.00165 0.01342 0.01483 2.01112 A54 1.91559 0.00019 0.00046 0.00232 0.00263 1.91822 A55 2.28490 -0.00104 -0.00011 -0.00082 -0.00102 2.28389 A56 2.08066 0.00086 -0.00064 -0.00291 -0.00378 2.07688 A57 1.96878 0.00115 -0.00053 -0.00240 -0.00288 1.96590 A58 2.11935 -0.00165 0.00131 0.00479 0.00570 2.12505 A59 2.19121 0.00065 -0.00134 -0.00448 -0.00617 2.18503 D1 3.06200 -0.00125 -0.01032 -0.08157 -0.09196 2.97003 D2 0.96946 -0.00083 -0.01277 -0.09229 -0.10497 0.86450 D3 -1.13366 0.00016 -0.01283 -0.08555 -0.09841 -1.23208 D4 -1.25479 0.00019 -0.00169 0.04176 0.03751 -1.21728 D5 3.07360 0.00058 0.00133 0.04710 0.05115 3.12474 D6 0.93478 0.00040 0.00015 0.04227 0.04227 0.97705 D7 -2.71357 0.00094 0.02365 0.15951 0.18410 -2.52947 D8 -0.56156 0.00122 0.02204 0.15264 0.17654 -0.38503 D9 1.50940 0.00162 0.02315 0.16650 0.19018 1.69958 D10 2.30514 -0.00171 -0.04171 -0.19843 -0.24054 2.06460 D11 0.17447 -0.00093 -0.03660 -0.18005 -0.21803 -0.04357 D12 -1.88498 -0.00086 -0.04068 -0.19830 -0.23898 -2.12396 D13 0.36846 0.00099 0.02738 0.15342 0.17864 0.54710 D14 -2.75975 0.00098 0.02672 0.13651 0.16115 -2.59860 D15 3.00324 -0.00092 -0.00503 0.00212 -0.00083 3.00241 D16 -0.12497 -0.00093 -0.00569 -0.01479 -0.01832 -0.14329 D17 0.55103 0.00018 -0.00647 0.08522 0.07750 0.62853 D18 -1.45807 0.00004 -0.00430 0.08254 0.07914 -1.37894 D19 2.63082 -0.00023 -0.00629 0.08263 0.07650 2.70731 D20 -2.90890 0.00189 -0.00844 0.17549 0.16594 -2.74296 D21 1.36518 0.00175 -0.00627 0.17281 0.16757 1.53275 D22 -0.82912 0.00148 -0.00825 0.17289 0.16493 -0.66419 D23 -0.18928 0.00078 0.00595 0.10194 0.10807 -0.08121 D24 2.93189 0.00061 0.00236 0.09041 0.09290 3.02479 D25 -3.06288 -0.00145 0.00792 0.02573 0.03376 -3.02912 D26 0.05829 -0.00163 0.00433 0.01420 0.01858 0.07688 D27 -2.94749 0.00066 -0.00436 -0.09036 -0.09458 -3.04207 D28 0.28330 -0.00108 0.00424 -0.06584 -0.06138 0.22191 D29 -0.06425 0.00177 -0.00594 -0.01627 -0.02224 -0.08649 D30 -3.11665 0.00003 0.00267 0.00825 0.01096 -3.10569 D31 2.99580 0.00095 -0.00837 -0.03812 -0.04649 2.94931 D32 -0.16009 0.00096 -0.00767 -0.02005 -0.02780 -0.18789 D33 0.52858 -0.00298 0.00995 -0.08939 -0.07942 0.44916 D34 -2.62731 -0.00298 0.01064 -0.07132 -0.06073 -2.68804 D35 -3.00102 -0.00133 0.00771 0.02978 0.03734 -2.96368 D36 0.16417 -0.00113 0.01187 0.04298 0.05466 0.21883 D37 -0.50707 0.00117 -0.01211 0.05083 0.03880 -0.46828 D38 2.65811 0.00136 -0.00795 0.06402 0.05611 2.71423 D39 -3.05129 -0.00085 0.00284 0.01213 0.01507 -3.03622 D40 0.10536 -0.00084 0.00212 -0.00684 -0.00463 0.10073 D41 3.12606 -0.00067 0.00286 0.05111 0.05439 -3.10273 D42 -0.03884 0.00063 0.00011 0.01146 0.01165 -0.02720 D43 -0.00240 0.00004 -0.00192 -0.00145 -0.00333 -0.00573 D44 -3.07346 -0.00017 0.00455 0.02306 0.02782 -3.04564 D45 0.04157 -0.00111 0.00488 0.01108 0.01598 0.05755 D46 3.08961 0.00057 -0.00406 -0.01407 -0.01784 3.07177 D47 0.80522 0.00125 -0.02823 -0.01337 -0.03915 0.76607 D48 2.86009 0.00123 -0.03367 -0.03211 -0.06796 2.79213 D49 -1.26331 0.00089 -0.02766 -0.01144 -0.03937 -1.30268 D50 2.93429 0.00023 -0.02756 -0.02351 -0.04870 2.88559 D51 -1.29402 0.00021 -0.03299 -0.04224 -0.07751 -1.37153 D52 0.86576 -0.00013 -0.02698 -0.02157 -0.04892 0.81684 D53 -1.29598 -0.00023 -0.02317 0.00646 -0.01415 -1.31013 D54 0.75889 -0.00024 -0.02860 -0.01227 -0.04296 0.71593 D55 2.91867 -0.00058 -0.02260 0.00839 -0.01437 2.90430 D56 0.71509 -0.00112 0.00108 -0.06596 -0.06505 0.65003 D57 2.82287 -0.00078 0.00115 -0.07051 -0.06995 2.75292 D58 -1.32197 -0.00073 0.00220 -0.07806 -0.07568 -1.39764 D59 2.75082 -0.00039 -0.00366 -0.07935 -0.08300 2.66782 D60 -1.42459 -0.00005 -0.00359 -0.08390 -0.08789 -1.51248 D61 0.71376 -0.00000 -0.00254 -0.09145 -0.09362 0.62014 D62 -1.35435 -0.00084 -0.00078 -0.08146 -0.08168 -1.43603 D63 0.75344 -0.00050 -0.00071 -0.08601 -0.08657 0.66686 D64 2.89179 -0.00045 0.00034 -0.09356 -0.09231 2.79948 D65 -1.73294 0.00153 0.03941 0.14832 0.18806 -1.54488 D66 0.28072 0.00058 0.03634 0.13566 0.17098 0.45169 D67 2.37323 0.00074 0.03834 0.15114 0.18896 2.56219 D68 2.47385 0.00070 0.04553 0.16425 0.21013 2.68398 D69 -1.79568 -0.00025 0.04245 0.15158 0.19304 -1.60264 D70 0.29684 -0.00009 0.04445 0.16706 0.21102 0.50786 D71 0.30799 0.00097 0.04058 0.15301 0.19318 0.50117 D72 2.32164 0.00002 0.03751 0.14034 0.17610 2.49774 D73 -1.86903 0.00018 0.03951 0.15582 0.19408 -1.67495 D74 1.47657 0.00024 -0.02418 -0.04904 -0.07305 1.40352 D75 -0.65069 -0.00024 -0.02389 -0.04223 -0.06603 -0.71672 D76 -2.78814 -0.00009 -0.02459 -0.03293 -0.05822 -2.84636 D77 -0.59058 0.00031 -0.02283 -0.04601 -0.06782 -0.65839 D78 -2.71784 -0.00017 -0.02253 -0.03920 -0.06080 -2.77864 D79 1.42790 -0.00002 -0.02323 -0.02990 -0.05299 1.37492 D80 -2.68244 0.00063 -0.02433 -0.05440 -0.07793 -2.76036 D81 1.47349 0.00015 -0.02403 -0.04760 -0.07091 1.40258 D82 -0.66396 0.00030 -0.02473 -0.03830 -0.06310 -0.72705 D83 -0.03674 0.00100 -0.00164 -0.00824 -0.00987 -0.04661 D84 3.04380 0.00110 -0.00724 -0.02939 -0.03671 3.00709 D85 3.08564 0.00082 -0.00502 -0.01870 -0.02342 3.06221 D86 -0.11701 0.00092 -0.01062 -0.03985 -0.05026 -0.16727 D87 -0.05635 0.00096 -0.00589 -0.05598 -0.06168 -0.11803 D88 -3.12187 0.00076 0.00108 -0.02973 -0.02840 3.13291 D89 3.10960 -0.00042 -0.00302 -0.01485 -0.01789 3.09171 D90 0.04407 -0.00061 0.00394 0.01140 0.01538 0.05946 Item Value Threshold Converged? Maximum Force 0.009401 0.002500 NO RMS Force 0.001573 0.001667 YES Maximum Displacement 0.959964 0.010000 NO RMS Displacement 0.174615 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.860743 0.000000 3 O 2.626608 3.103135 0.000000 4 O 6.916281 8.845746 6.336854 0.000000 5 N 3.421127 7.518542 4.722644 4.588319 0.000000 6 N 4.283165 4.341319 2.287630 4.574311 4.772746 7 N 2.902485 5.583113 2.839849 4.085402 2.305816 8 N 4.962546 7.884949 5.107494 2.285259 2.303797 9 N 6.133594 6.404781 4.481131 3.042765 5.418464 10 C 1.427897 3.769116 2.392483 7.405527 4.388793 11 C 3.875480 2.908644 1.423695 5.991546 5.391390 12 C 2.397347 2.468933 1.429940 7.493117 5.264668 13 C 3.759632 1.425025 2.368606 7.926385 6.280842 14 C 4.174419 2.376210 2.336971 6.723531 5.880605 15 C 3.682048 6.969667 4.155523 3.467963 1.357559 16 C 3.923918 5.342316 2.803844 3.582595 3.534487 17 C 5.698013 7.770711 5.175948 1.227526 3.599755 18 C 5.215579 6.487178 4.106156 2.371918 4.069256 19 C 5.652921 5.190499 3.597011 4.254696 5.710044 20 H 0.969354 5.645497 3.571897 7.239953 3.248052 21 H 5.001653 0.969487 3.619281 9.640561 7.949844 22 H 2.835853 7.127967 4.549157 5.406728 1.004402 23 H 4.354390 8.512755 5.712793 4.618489 1.003006 24 H 1.929007 5.096193 2.251236 5.027882 2.480757 25 H 2.092576 4.021666 3.335463 8.462464 5.173019 26 H 2.065710 4.052008 2.765303 6.921351 4.133221 27 H 4.704357 2.776977 2.086277 6.596610 6.348790 28 H 2.783533 2.568454 2.057991 8.327186 5.943813 29 H 4.038973 2.079011 3.281009 8.512673 6.580122 30 H 5.263875 2.524714 3.295110 7.156983 6.838872 31 H 3.997043 3.325127 2.754211 6.230998 5.261866 32 H 6.379907 5.078031 4.058039 5.157530 6.748255 6 7 8 9 10 6 N 0.000000 7 N 2.504486 0.000000 8 N 4.077144 2.400642 0.000000 9 N 2.238198 3.580909 3.745896 0.000000 10 C 4.148972 3.341459 5.642386 6.189098 0.000000 11 C 1.451122 3.169908 5.222365 3.622410 3.396663 12 C 3.493539 3.670811 6.062991 5.714190 1.524465 13 C 3.673709 4.432932 6.773127 5.798738 2.557292 14 C 2.532621 3.753552 5.880396 4.450511 3.219358 15 C 3.656478 1.393367 1.300759 4.072109 4.407632 16 C 1.374842 1.390149 2.723770 2.252217 4.107437 17 C 3.582103 2.860828 1.397405 2.577586 6.184765 18 C 2.205877 2.437087 2.412612 1.374679 5.462905 19 C 1.384242 3.558532 4.483122 1.304938 5.508811 20 H 5.074639 3.339294 5.130322 6.791100 1.950211 21 H 5.167395 6.178269 8.537382 7.291454 3.897836 22 H 4.951683 2.477901 3.143138 5.914023 3.729749 23 H 5.614482 3.196274 2.436709 5.977694 5.342018 24 H 2.791978 1.016510 3.244302 4.315108 2.526339 25 H 5.203608 4.394378 6.630962 7.269443 1.101300 26 H 3.945125 3.001496 5.214735 5.809303 1.097602 27 H 2.083906 4.148848 6.061927 3.949656 4.231562 28 H 4.289652 4.528507 6.873099 6.514566 2.169970 29 H 4.525159 4.936758 7.249608 6.562076 2.648189 30 H 3.058958 4.656346 6.605887 4.640230 4.261330 31 H 2.655576 3.259170 5.280382 4.335307 3.082248 32 H 2.155523 4.552984 5.551770 2.117484 6.103894 11 12 13 14 15 11 C 0.000000 12 C 2.355120 0.000000 13 C 2.362429 1.546726 0.000000 14 C 1.532730 2.389217 1.527262 0.000000 15 C 4.521354 4.960289 5.794711 5.111937 0.000000 16 C 2.544898 3.941166 4.405756 3.372493 2.324128 17 C 4.941341 6.300041 6.803086 5.683990 2.359213 18 C 3.624871 5.294187 5.636126 4.427498 2.715605 19 C 2.519681 4.787723 4.732944 3.409039 4.445181 20 H 4.758149 3.229129 4.479925 4.915357 3.833970 21 H 3.719644 2.711094 1.959409 3.227271 7.538890 22 H 5.326420 4.820665 5.831754 5.613945 2.023555 23 H 6.336114 6.264270 7.262209 6.817774 1.992443 24 H 3.016096 2.927282 3.955533 3.622092 2.068974 25 H 4.325076 2.160744 2.956875 3.951392 5.369442 26 H 3.394484 2.155447 2.659514 2.926267 4.043582 27 H 1.098582 2.937770 2.793079 2.180319 5.451645 28 H 3.089496 1.096830 2.197007 3.292124 5.751672 29 H 3.342870 2.209472 1.099881 2.200884 6.224437 30 H 2.209971 3.359501 2.187919 1.091474 5.973867 31 H 2.167919 2.786758 2.177286 1.098203 4.518377 32 H 2.813906 5.168300 4.905474 3.619763 5.505570 16 17 18 19 20 16 C 0.000000 17 C 2.443600 0.000000 18 C 1.376353 1.459304 0.000000 19 C 2.191382 3.567999 2.132781 0.000000 20 H 4.542275 6.049103 5.758133 6.421650 0.000000 21 H 6.088011 8.529354 7.296186 6.092180 5.726080 22 H 3.847881 4.357793 4.614550 6.031133 2.472891 23 H 4.309479 3.832101 4.604770 6.432811 4.069152 24 H 2.073332 3.802313 3.302488 4.052554 2.490634 25 H 5.203784 7.244185 6.553914 6.549634 2.266351 26 H 3.774741 5.733174 5.050155 5.226725 2.366570 27 H 3.369190 5.635959 4.253921 2.703191 5.634973 28 H 4.802989 7.136405 6.140961 5.540297 3.586851 29 H 5.089816 7.387461 6.312471 5.574360 4.570276 30 H 4.061406 6.228249 4.897497 3.536060 5.996322 31 H 3.073139 5.190224 4.090088 3.550520 4.587094 32 H 3.220183 4.584021 3.179896 1.077264 7.206494 21 22 23 24 25 21 H 0.000000 22 H 7.480567 0.000000 23 H 8.947855 1.703315 0.000000 24 H 5.571806 2.382938 3.473879 0.000000 25 H 3.901786 4.391717 6.070013 3.569810 0.000000 26 H 4.345216 3.458389 5.047861 2.465446 1.790346 27 H 3.596475 6.332578 7.284945 3.972229 5.061802 28 H 2.477601 5.495302 6.933172 3.683644 2.425881 29 H 2.302001 5.998038 7.527471 4.466783 2.723953 30 H 3.448712 6.613001 7.745661 4.642853 4.901319 31 H 4.076528 4.959353 6.147578 3.285573 3.854204 32 H 6.002185 7.029707 7.493769 4.939960 7.086024 26 27 28 29 30 26 H 0.000000 27 H 4.373043 0.000000 28 H 3.062430 3.370155 0.000000 29 H 2.569332 3.857833 2.803955 0.000000 30 H 3.923068 2.453148 4.137595 2.703298 0.000000 31 H 2.436994 3.064978 3.838840 2.456387 1.780476 32 H 5.885383 2.594238 5.820568 5.789736 3.469964 31 32 31 H 0.000000 32 H 3.996935 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.372537 2.624259 -0.545035 2 8 0 -4.291373 -1.219053 0.034774 3 8 0 -1.623753 0.038304 -0.930784 4 8 0 4.546545 -0.878275 0.184123 5 7 0 1.982349 2.924437 0.053916 6 7 0 0.031386 -1.415721 -0.314690 7 7 0 0.871452 0.904713 0.112304 8 7 0 3.269012 1.016391 0.160401 9 7 0 1.983971 -2.491394 -0.115005 10 6 0 -2.291089 1.962279 0.324986 11 6 0 -1.409234 -1.246436 -0.356040 12 6 0 -2.762907 0.680777 -0.352610 13 6 0 -3.348227 -0.343865 0.647325 14 6 0 -2.120423 -1.180861 1.000120 15 6 0 2.094203 1.572806 0.113474 16 6 0 0.996755 -0.467540 -0.071366 17 6 0 3.432557 -0.369987 0.097547 18 6 0 2.195273 -1.139032 0.012316 19 6 0 0.694897 -2.629504 -0.263586 20 1 0 -1.205510 3.503841 -0.173437 21 1 0 -5.085514 -0.707272 -0.182769 22 1 0 1.172809 3.336152 0.482820 23 1 0 2.847238 3.416232 0.180900 24 1 0 0.080461 1.375822 -0.318603 25 1 0 -3.157159 2.605141 0.547502 26 1 0 -1.779748 1.713521 1.263804 27 1 0 -1.841408 -2.035851 -0.986066 28 1 0 -3.476203 0.906419 -1.154688 29 1 0 -3.797498 0.144391 1.524537 30 1 0 -2.388686 -2.159532 1.402056 31 1 0 -1.485774 -0.660380 1.729757 32 1 0 0.187916 -3.561170 -0.451910 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6701204 0.2892196 0.2114775 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1543.6475050968 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -963.504450236 A.U. after 14 cycles Convg = 0.4454D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.019114629 RMS 0.003808914 Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.35D-01 RLast= 9.99D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00265 0.00320 0.00570 0.00786 0.01334 Eigenvalues --- 0.01367 0.01723 0.02275 0.02324 0.02352 Eigenvalues --- 0.02455 0.02579 0.02666 0.02870 0.02994 Eigenvalues --- 0.03068 0.03172 0.03251 0.03713 0.04139 Eigenvalues --- 0.04292 0.04839 0.05009 0.05064 0.05509 Eigenvalues --- 0.05649 0.06039 0.06080 0.06413 0.06985 Eigenvalues --- 0.07073 0.07964 0.08194 0.09442 0.11237 Eigenvalues --- 0.11826 0.12669 0.13858 0.15339 0.15802 Eigenvalues --- 0.15984 0.16009 0.16019 0.16035 0.16738 Eigenvalues --- 0.19507 0.20154 0.22202 0.23379 0.24038 Eigenvalues --- 0.24662 0.24910 0.24961 0.25069 0.25127 Eigenvalues --- 0.25511 0.27229 0.27555 0.28590 0.30987 Eigenvalues --- 0.33954 0.34113 0.34305 0.34507 0.34537 Eigenvalues --- 0.34550 0.34786 0.39108 0.39424 0.39759 Eigenvalues --- 0.41179 0.41729 0.41898 0.44291 0.45874 Eigenvalues --- 0.49615 0.50926 0.51275 0.51384 0.54486 Eigenvalues --- 0.55103 0.57154 0.59139 0.60797 0.61125 Eigenvalues --- 0.61417 0.63400 0.68445 0.76464 0.97735 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.298 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.14450874 RMS(Int)= 0.00308625 Iteration 2 RMS(Cart)= 0.00655445 RMS(Int)= 0.00017686 Iteration 3 RMS(Cart)= 0.00001729 RMS(Int)= 0.00017656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017656 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69833 0.00126 0.00000 0.00000 0.00000 2.69834 R2 1.83181 0.00023 0.00000 -0.00047 -0.00047 1.83135 R3 2.69291 -0.00155 0.00000 -0.00288 -0.00288 2.69003 R4 1.83206 0.00044 0.00000 0.00002 0.00002 1.83208 R5 2.69039 0.00753 0.00000 0.00442 0.00445 2.69485 R6 2.70219 0.00878 0.00000 0.00777 0.00774 2.70993 R7 2.31969 -0.00678 0.00000 -0.00321 -0.00321 2.31648 R8 2.56541 0.01911 0.00000 0.01419 0.01419 2.57960 R9 1.89804 0.00487 0.00000 0.00652 0.00652 1.90457 R10 1.89541 0.00739 0.00000 0.00827 0.00827 1.90367 R11 2.74222 0.00547 0.00000 0.00499 0.00499 2.74721 R12 2.59808 0.00443 0.00000 0.00561 0.00555 2.60363 R13 2.61584 0.00837 0.00000 0.00769 0.00775 2.62359 R14 2.63308 0.00482 0.00000 0.00499 0.00505 2.63813 R15 2.62700 -0.00606 0.00000 -0.00162 -0.00163 2.62537 R16 1.92092 0.00448 0.00000 0.00582 0.00582 1.92675 R17 2.45808 -0.00487 0.00000 -0.00347 -0.00341 2.45467 R18 2.64071 0.00899 0.00000 0.00652 0.00653 2.64724 R19 2.59777 0.00426 0.00000 0.00486 0.00485 2.60262 R20 2.46597 0.00026 0.00000 -0.00386 -0.00379 2.46219 R21 2.88082 0.00406 0.00000 0.00540 0.00540 2.88622 R22 2.08116 -0.00133 0.00000 -0.00060 -0.00060 2.08056 R23 2.07417 0.00183 0.00000 0.00185 0.00185 2.07601 R24 2.89644 0.00369 0.00000 0.00291 0.00300 2.89944 R25 2.07602 -0.00166 0.00000 -0.00188 -0.00188 2.07414 R26 2.92289 -0.00173 0.00000 -0.00103 -0.00108 2.92180 R27 2.07271 -0.00001 0.00000 0.00048 0.00048 2.07319 R28 2.88611 -0.00081 0.00000 -0.00030 -0.00033 2.88578 R29 2.07847 0.00031 0.00000 0.00120 0.00120 2.07968 R30 2.06259 0.00032 0.00000 0.00023 0.00023 2.06282 R31 2.07530 -0.00243 0.00000 -0.00192 -0.00192 2.07338 R32 2.60093 0.00552 0.00000 0.00114 0.00100 2.60193 R33 2.75768 0.00689 0.00000 0.01172 0.01166 2.76934 R34 2.03573 0.00375 0.00000 0.00645 0.00645 2.04218 A1 1.87333 0.00280 0.00000 0.00861 0.00861 1.88194 A2 1.89061 0.00081 0.00000 0.00407 0.00407 1.89468 A3 1.94148 -0.00044 0.00000 -0.00860 -0.00853 1.93295 A4 2.04406 0.00233 0.00000 0.00853 0.00853 2.05260 A5 1.99498 -0.00211 0.00000 -0.00811 -0.00811 1.98687 A6 2.02634 -0.00113 0.00000 -0.00405 -0.00405 2.02230 A7 2.24167 0.01511 0.00000 0.02799 0.02801 2.26969 A8 2.18855 -0.01043 0.00000 -0.01460 -0.01484 2.17371 A9 1.83551 -0.00434 0.00000 -0.00725 -0.00760 1.82791 A10 1.97612 0.00297 0.00000 0.00777 0.00727 1.98339 A11 2.04992 -0.00105 0.00000 0.00549 0.00477 2.05469 A12 2.06193 -0.00039 0.00000 0.02157 0.02118 2.08311 A13 2.12759 -0.00028 0.00000 -0.00100 -0.00100 2.12659 A14 1.84056 -0.00262 0.00000 -0.00445 -0.00456 1.83600 A15 1.89441 -0.00008 0.00000 0.00077 0.00067 1.89508 A16 1.93732 -0.00150 0.00000 -0.01300 -0.01303 1.92430 A17 1.90343 0.00305 0.00000 0.01679 0.01671 1.92015 A18 1.91465 -0.00148 0.00000 -0.00669 -0.00673 1.90791 A19 1.91118 0.00121 0.00000 0.00876 0.00868 1.91986 A20 1.90270 -0.00113 0.00000 -0.00617 -0.00611 1.89659 A21 1.84041 0.01199 0.00000 0.05338 0.05333 1.89374 A22 1.82210 -0.00243 0.00000 0.00145 0.00112 1.82323 A23 1.93655 -0.00282 0.00000 -0.01209 -0.01179 1.92476 A24 2.02687 -0.00181 0.00000 -0.00015 -0.00087 2.02600 A25 1.89976 -0.00598 0.00000 -0.03304 -0.03300 1.86676 A26 1.93439 0.00165 0.00000 -0.00545 -0.00574 1.92864 A27 1.88689 0.00722 0.00000 0.03225 0.03226 1.91914 A28 1.83923 -0.00129 0.00000 0.00575 0.00554 1.84478 A29 1.89108 -0.00092 0.00000 -0.00404 -0.00386 1.88722 A30 1.96779 -0.00284 0.00000 -0.00256 -0.00289 1.96491 A31 1.93197 -0.00294 0.00000 -0.01875 -0.01885 1.91313 A32 1.94221 0.00118 0.00000 -0.00985 -0.01002 1.93219 A33 1.95996 -0.00099 0.00000 -0.00501 -0.00496 1.95501 A34 1.87003 -0.00400 0.00000 -0.00961 -0.00957 1.86046 A35 1.92316 0.00176 0.00000 0.00434 0.00435 1.92751 A36 1.78049 0.00311 0.00000 0.00320 0.00308 1.78357 A37 1.95638 -0.00126 0.00000 0.00016 0.00012 1.95651 A38 1.96864 0.00127 0.00000 0.00631 0.00633 1.97497 A39 1.76408 0.00187 0.00000 -0.00086 -0.00076 1.76332 A40 1.98396 -0.00074 0.00000 -0.00234 -0.00247 1.98149 A41 1.91770 -0.00039 0.00000 0.00190 0.00188 1.91958 A42 1.95938 -0.00353 0.00000 -0.01179 -0.01179 1.94759 A43 1.93727 0.00242 0.00000 0.01293 0.01284 1.95011 A44 1.89899 0.00052 0.00000 0.00071 0.00077 1.89976 A45 1.98783 0.00131 0.00000 0.00227 0.00224 1.99006 A46 2.09658 -0.00334 0.00000 -0.00557 -0.00561 2.09097 A47 2.19877 0.00203 0.00000 0.00329 0.00337 2.20214 A48 2.26644 0.00186 0.00000 0.00261 0.00282 2.26926 A49 1.86056 0.00114 0.00000 0.00376 0.00356 1.86412 A50 2.15562 -0.00303 0.00000 -0.00637 -0.00638 2.14924 A51 2.11046 0.00172 0.00000 0.00335 0.00333 2.11379 A52 2.15957 0.00301 0.00000 0.00318 0.00316 2.16273 A53 2.01112 -0.00452 0.00000 -0.00514 -0.00533 2.00579 A54 1.91822 0.00134 0.00000 0.00220 0.00207 1.92029 A55 2.28389 -0.00456 0.00000 -0.01026 -0.01010 2.27378 A56 2.07688 0.00327 0.00000 0.00890 0.00883 2.08571 A57 1.96590 0.00491 0.00000 0.00980 0.00953 1.97543 A58 2.12505 -0.00393 0.00000 -0.01089 -0.01116 2.11389 A59 2.18503 -0.00057 0.00000 0.00588 0.00565 2.19068 D1 2.97003 -0.00300 0.00000 -0.03120 -0.03122 2.93881 D2 0.86450 -0.00019 0.00000 -0.01540 -0.01546 0.84904 D3 -1.23208 0.00018 0.00000 -0.01049 -0.01041 -1.24249 D4 -1.21728 0.00102 0.00000 0.01216 0.01216 -1.20512 D5 3.12474 0.00005 0.00000 0.01620 0.01621 3.14095 D6 0.97705 -0.00002 0.00000 0.01196 0.01195 0.98900 D7 -2.52947 -0.00205 0.00000 -0.05068 -0.05101 -2.58048 D8 -0.38503 0.00048 0.00000 -0.02429 -0.02409 -0.40912 D9 1.69958 -0.00042 0.00000 -0.03608 -0.03617 1.66340 D10 2.06460 0.00091 0.00000 0.04587 0.04599 2.11059 D11 -0.04357 0.00123 0.00000 0.02912 0.02898 -0.01459 D12 -2.12396 0.00099 0.00000 0.03957 0.03964 -2.08432 D13 0.54710 0.00044 0.00000 0.00321 0.00324 0.55034 D14 -2.59860 0.00091 0.00000 0.00104 0.00102 -2.59758 D15 3.00241 -0.00129 0.00000 -0.00348 -0.00345 2.99896 D16 -0.14329 -0.00083 0.00000 -0.00564 -0.00567 -0.14896 D17 0.62853 0.00062 0.00000 0.02073 0.02113 0.64966 D18 -1.37894 -0.00345 0.00000 -0.01676 -0.01687 -1.39581 D19 2.70731 0.00081 0.00000 0.01891 0.01856 2.72587 D20 -2.74296 0.00220 0.00000 0.05959 0.06003 -2.68294 D21 1.53275 -0.00187 0.00000 0.02210 0.02203 1.55478 D22 -0.66419 0.00239 0.00000 0.05777 0.05746 -0.60673 D23 -0.08121 -0.00354 0.00000 -0.01121 -0.01069 -0.09190 D24 3.02479 -0.00436 0.00000 -0.01129 -0.01076 3.01403 D25 -3.02912 -0.00363 0.00000 -0.04212 -0.04197 -3.07109 D26 0.07688 -0.00445 0.00000 -0.04221 -0.04204 0.03484 D27 -3.04207 0.00068 0.00000 0.00575 0.00638 -3.03569 D28 0.22191 -0.00273 0.00000 -0.03533 -0.03479 0.18713 D29 -0.08649 0.00442 0.00000 0.04154 0.04154 -0.04494 D30 -3.10569 0.00102 0.00000 0.00046 0.00037 -3.10532 D31 2.94931 0.00164 0.00000 0.02510 0.02523 2.97454 D32 -0.18789 0.00116 0.00000 0.02743 0.02764 -0.16025 D33 0.44916 -0.00045 0.00000 -0.03285 -0.03273 0.41642 D34 -2.68804 -0.00093 0.00000 -0.03051 -0.03032 -2.71837 D35 -2.96368 -0.00338 0.00000 -0.04165 -0.04176 -3.00543 D36 0.21883 -0.00253 0.00000 -0.04177 -0.04190 0.17693 D37 -0.46828 -0.00151 0.00000 0.01033 0.01064 -0.45764 D38 2.71423 -0.00067 0.00000 0.01021 0.01050 2.72473 D39 -3.03622 -0.00173 0.00000 -0.00986 -0.00967 -3.04589 D40 0.10073 -0.00121 0.00000 -0.01231 -0.01219 0.08855 D41 -3.10273 -0.00248 0.00000 -0.01663 -0.01683 -3.11957 D42 -0.02720 0.00098 0.00000 0.00599 0.00589 -0.02131 D43 -0.00573 -0.00014 0.00000 -0.00522 -0.00523 -0.01096 D44 -3.04564 -0.00111 0.00000 -0.01613 -0.01605 -3.06169 D45 0.05755 -0.00260 0.00000 -0.02257 -0.02267 0.03488 D46 3.07177 0.00068 0.00000 0.01881 0.01926 3.09103 D47 0.76607 0.00359 0.00000 0.04828 0.04821 0.81428 D48 2.79213 0.00492 0.00000 0.07408 0.07407 2.86621 D49 -1.30268 0.00202 0.00000 0.04442 0.04453 -1.25815 D50 2.88559 0.00080 0.00000 0.02873 0.02867 2.91425 D51 -1.37153 0.00212 0.00000 0.05453 0.05453 -1.31701 D52 0.81684 -0.00078 0.00000 0.02487 0.02499 0.84182 D53 -1.31013 -0.00075 0.00000 0.02245 0.02235 -1.28779 D54 0.71593 0.00058 0.00000 0.04825 0.04821 0.76414 D55 2.90430 -0.00232 0.00000 0.01859 0.01867 2.92297 D56 0.65003 -0.00118 0.00000 0.00980 0.00979 0.65982 D57 2.75292 -0.00459 0.00000 -0.00595 -0.00591 2.74701 D58 -1.39764 -0.00472 0.00000 -0.00526 -0.00525 -1.40289 D59 2.66782 0.01099 0.00000 0.07630 0.07622 2.74404 D60 -1.51248 0.00758 0.00000 0.06055 0.06052 -1.45195 D61 0.62014 0.00745 0.00000 0.06124 0.06119 0.68133 D62 -1.43603 0.00274 0.00000 0.02607 0.02597 -1.41006 D63 0.66686 -0.00067 0.00000 0.01031 0.01027 0.67713 D64 2.79948 -0.00080 0.00000 0.01100 0.01093 2.81041 D65 -1.54488 0.00219 0.00000 -0.00988 -0.00989 -1.55477 D66 0.45169 -0.00116 0.00000 -0.02137 -0.02137 0.43032 D67 2.56219 0.00159 0.00000 -0.01189 -0.01192 2.55027 D68 2.68398 -0.00422 0.00000 -0.05101 -0.05098 2.63299 D69 -1.60264 -0.00757 0.00000 -0.06250 -0.06246 -1.66510 D70 0.50786 -0.00482 0.00000 -0.05302 -0.05301 0.45485 D71 0.50117 0.00095 0.00000 -0.01637 -0.01638 0.48479 D72 2.49774 -0.00240 0.00000 -0.02786 -0.02786 2.46988 D73 -1.67495 0.00036 0.00000 -0.01838 -0.01841 -1.69335 D74 1.40352 -0.00168 0.00000 0.00021 0.00018 1.40370 D75 -0.71672 -0.00023 0.00000 0.00915 0.00911 -0.70761 D76 -2.84636 -0.00015 0.00000 0.00725 0.00727 -2.83908 D77 -0.65839 -0.00039 0.00000 0.00826 0.00819 -0.65021 D78 -2.77864 0.00106 0.00000 0.01720 0.01711 -2.76153 D79 1.37492 0.00114 0.00000 0.01530 0.01528 1.39019 D80 -2.76036 -0.00143 0.00000 0.00300 0.00297 -2.75740 D81 1.40258 0.00002 0.00000 0.01194 0.01189 1.41447 D82 -0.72705 0.00010 0.00000 0.01003 0.01006 -0.71700 D83 -0.04661 0.00278 0.00000 0.03040 0.03048 -0.01613 D84 3.00709 0.00310 0.00000 0.03860 0.03875 3.04584 D85 3.06221 0.00214 0.00000 0.03053 0.03063 3.09285 D86 -0.16727 0.00246 0.00000 0.03874 0.03890 -0.12837 D87 -0.11803 0.00286 0.00000 0.01662 0.01649 -0.10153 D88 3.13291 0.00197 0.00000 0.00534 0.00527 3.13817 D89 3.09171 -0.00064 0.00000 -0.00671 -0.00694 3.08477 D90 0.05946 -0.00153 0.00000 -0.01799 -0.01817 0.04129 Item Value Threshold Converged? Maximum Force 0.019115 0.002500 NO RMS Force 0.003809 0.001667 NO Maximum Displacement 0.886193 0.010000 NO RMS Displacement 0.146581 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.851415 0.000000 3 O 2.693338 3.111082 0.000000 4 O 7.423305 8.857163 6.462931 0.000000 5 N 4.006258 7.706732 4.893012 4.593212 0.000000 6 N 4.514700 4.324778 2.337288 4.587523 4.794653 7 N 3.379863 5.706856 2.976465 4.088614 2.316008 8 N 5.514953 7.977048 5.260787 2.289024 2.305063 9 N 6.474259 6.350146 4.546957 3.041826 5.428236 10 C 1.427898 3.753682 2.425784 7.741998 4.810659 11 C 3.972256 2.899352 1.426051 6.013174 5.450893 12 C 2.400288 2.463110 1.434035 7.658962 5.545790 13 C 3.771557 1.423502 2.376312 8.002606 6.477279 14 C 4.254471 2.366464 2.341090 6.738438 5.955604 15 C 4.242334 7.100717 4.312514 3.468553 1.365066 16 C 4.302698 5.385438 2.910186 3.592174 3.549382 17 C 6.202534 7.808556 5.311003 1.225827 3.606258 18 C 5.627803 6.489309 4.205228 2.378012 4.074852 19 C 5.897761 5.120198 3.628393 4.252559 5.722053 20 H 0.969107 5.627580 3.640552 7.861669 3.986473 21 H 4.956312 0.969497 3.621797 9.681965 8.193201 22 H 3.397490 7.341656 4.708992 5.419755 1.007853 23 H 4.941928 8.697186 5.888266 4.614852 1.007381 24 H 2.387498 5.274553 2.408577 5.042319 2.489330 25 H 2.083153 3.963323 3.360720 8.818491 5.685987 26 H 2.078372 4.069398 2.798166 7.247625 4.439961 27 H 4.762935 2.744964 2.079272 6.578297 6.406055 28 H 2.750381 2.547048 2.058920 8.493891 6.284595 29 H 4.029283 2.081247 3.285875 8.613573 6.799012 30 H 5.339659 2.498104 3.297224 7.104319 6.875299 31 H 4.117780 3.321095 2.761587 6.277821 5.313785 32 H 6.551639 4.944199 4.049192 5.161756 6.763699 6 7 8 9 10 6 N 0.000000 7 N 2.508014 0.000000 8 N 4.093437 2.403507 0.000000 9 N 2.247090 3.582789 3.750115 0.000000 10 C 4.291685 3.694305 6.023671 6.402459 0.000000 11 C 1.453762 3.208391 5.261403 3.626266 3.444093 12 C 3.545103 3.887497 6.283958 5.786731 1.527323 13 C 3.693227 4.584812 6.904413 5.816823 2.556727 14 C 2.535515 3.819671 5.921533 4.455893 3.262013 15 C 3.668822 1.396038 1.298957 4.073611 4.801781 16 C 1.377780 1.389286 2.735286 2.256389 4.369493 17 C 3.598627 2.864586 1.400860 2.579556 6.523665 18 C 2.211582 2.432600 2.416661 1.377248 5.734868 19 C 1.388345 3.559683 4.486866 1.302935 5.653914 20 H 5.336172 3.872046 5.802654 7.199217 1.955847 21 H 5.156693 6.334353 8.670406 7.245584 3.864126 22 H 4.975284 2.498823 3.151163 5.933330 4.155568 23 H 5.634804 3.206106 2.431315 5.981505 5.770509 24 H 2.814538 1.019590 3.254824 4.332319 2.871086 25 H 5.323055 4.765295 7.055658 7.461503 1.100984 26 H 4.107874 3.312404 5.547728 6.057856 1.098579 27 H 2.061283 4.172750 6.078349 3.901121 4.245808 28 H 4.320770 4.756687 7.118793 6.555210 2.158992 29 H 4.554391 5.107949 7.403576 6.602619 2.632572 30 H 3.033971 4.686025 6.591300 4.592412 4.296419 31 H 2.677881 3.323447 5.328549 4.390176 3.160460 32 H 2.155475 4.555116 5.560461 2.121672 6.182368 11 12 13 14 15 11 C 0.000000 12 C 2.353537 0.000000 13 C 2.362783 1.546152 0.000000 14 C 1.534317 2.391609 1.527087 0.000000 15 C 4.565475 5.202012 5.952423 5.168731 0.000000 16 C 2.566903 4.080935 4.489410 3.405020 2.331195 17 C 4.970789 6.478179 6.895329 5.709031 2.360056 18 C 3.638205 5.420500 5.695634 4.442948 2.713285 19 C 2.515925 4.815694 4.729093 3.414220 4.447412 20 H 4.866191 3.233128 4.491273 5.008806 4.505505 21 H 3.706469 2.701979 1.960792 3.221455 7.713322 22 H 5.388030 5.109149 6.044867 5.698723 2.038181 23 H 6.393809 6.549787 7.455987 6.884734 1.997454 24 H 3.078942 3.176885 4.140097 3.710473 2.076749 25 H 4.346283 2.158077 2.923868 3.962255 5.812382 26 H 3.466119 2.165020 2.685056 3.002948 4.370912 27 H 1.097586 2.910466 2.774632 2.176816 5.481862 28 H 3.071291 1.097084 2.189454 3.281939 6.025442 29 H 3.345934 2.209538 1.100519 2.205666 6.403965 30 H 2.209765 3.354009 2.179509 1.091597 5.985115 31 H 2.169926 2.806491 2.185553 1.097187 4.569663 32 H 2.791444 5.136387 4.849586 3.601045 5.511194 16 17 18 19 20 16 C 0.000000 17 C 2.455762 0.000000 18 C 1.376881 1.465474 0.000000 19 C 2.190576 3.569615 2.129584 0.000000 20 H 4.970132 6.656628 6.245673 6.713488 0.000000 21 H 6.150668 8.598127 7.318405 6.022499 5.665504 22 H 3.868027 4.371537 4.627800 6.051917 3.219804 23 H 4.322401 3.830730 4.605912 6.440232 4.823590 24 H 2.087678 3.818950 3.312389 4.070815 2.942095 25 H 5.460843 7.601671 6.822425 6.662649 2.256748 26 H 4.033976 6.054990 5.330625 5.418496 2.390622 27 H 3.364234 5.631748 4.228752 2.645139 5.700678 28 H 4.934896 7.319533 6.254940 5.528071 3.549046 29 H 5.188833 7.501518 6.392893 5.590962 4.558340 30 H 4.052468 6.191567 4.859062 3.504011 6.086895 31 H 3.122698 5.238564 4.138588 3.603601 4.733944 32 H 3.220637 4.591506 3.182362 1.080676 7.419345 21 22 23 24 25 21 H 0.000000 22 H 7.753174 0.000000 23 H 9.192999 1.707793 0.000000 24 H 5.782344 2.392277 3.486288 0.000000 25 H 3.824376 4.929023 6.603470 3.934553 0.000000 26 H 4.345802 3.749799 5.358980 2.710624 1.786973 27 H 3.553234 6.398034 7.339119 4.036138 5.041100 28 H 2.451625 5.850581 7.285573 3.958104 2.413215 29 H 2.312009 6.236523 7.745357 4.657867 2.675506 30 H 3.427028 6.667678 7.767832 4.707859 4.896325 31 H 4.081518 5.012672 6.192290 3.345274 3.910649 32 H 5.859139 7.052023 7.505518 4.958801 7.118536 26 27 28 29 30 26 H 0.000000 27 H 4.422188 0.000000 28 H 3.061938 3.314403 0.000000 29 H 2.575423 3.843403 2.803969 0.000000 30 H 4.001856 2.449234 4.112329 2.703901 0.000000 31 H 2.549553 3.063688 3.851777 2.471146 1.780242 32 H 6.026263 2.508722 5.734450 5.754229 3.421996 31 32 31 H 0.000000 32 H 4.032586 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.823234 2.720537 -0.620926 2 8 0 -4.216586 -1.437346 0.100254 3 8 0 -1.680207 0.047651 -0.919745 4 8 0 4.622405 -0.875021 0.173525 5 7 0 2.107046 2.967785 0.115194 6 7 0 0.087122 -1.358900 -0.318849 7 7 0 0.965738 0.952575 0.099781 8 7 0 3.366050 1.038341 0.189175 9 7 0 2.045634 -2.451980 -0.181659 10 6 0 -2.588881 1.939344 0.296905 11 6 0 -1.359309 -1.214413 -0.338506 12 6 0 -2.878799 0.582882 -0.342371 13 6 0 -3.353415 -0.469081 0.686561 14 6 0 -2.053834 -1.193995 1.029465 15 6 0 2.198745 1.606028 0.139959 16 6 0 1.068640 -0.420294 -0.086647 17 6 0 3.516140 -0.351762 0.102603 18 6 0 2.262975 -1.101914 -0.017660 19 6 0 0.757054 -2.574861 -0.330321 20 1 0 -1.802851 3.631282 -0.290324 21 1 0 -5.053954 -1.005761 -0.128819 22 1 0 1.297754 3.389221 0.543219 23 1 0 2.983616 3.437864 0.274778 24 1 0 0.176040 1.454202 -0.305574 25 1 0 -3.539848 2.444443 0.526479 26 1 0 -2.028991 1.802008 1.232072 27 1 0 -1.754103 -2.029956 -0.957961 28 1 0 -3.618961 0.703779 -1.143082 29 1 0 -3.834042 -0.005271 1.561216 30 1 0 -2.244197 -2.188827 1.436473 31 1 0 -1.449606 -0.626574 1.748326 32 1 0 0.233110 -3.499320 -0.527098 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6555834 0.2737893 0.2023223 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1523.1159967929 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -963.507066690 A.U. after 13 cycles Convg = 0.6394D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011860144 RMS 0.002482543 Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.22D-01 RLast= 3.08D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00289 0.00315 0.00587 0.00835 0.01327 Eigenvalues --- 0.01373 0.01712 0.02251 0.02287 0.02342 Eigenvalues --- 0.02423 0.02469 0.02648 0.02842 0.02988 Eigenvalues --- 0.03066 0.03147 0.03179 0.03675 0.04200 Eigenvalues --- 0.04365 0.04650 0.04806 0.05138 0.05529 Eigenvalues --- 0.05637 0.05849 0.06069 0.06395 0.06745 Eigenvalues --- 0.07065 0.07870 0.08173 0.09325 0.11303 Eigenvalues --- 0.11839 0.13217 0.13860 0.15427 0.15600 Eigenvalues --- 0.15982 0.15998 0.16009 0.16041 0.16625 Eigenvalues --- 0.20000 0.20681 0.22279 0.23225 0.24024 Eigenvalues --- 0.24757 0.24883 0.24964 0.25051 0.25185 Eigenvalues --- 0.25473 0.27313 0.27559 0.29182 0.33946 Eigenvalues --- 0.34112 0.34305 0.34420 0.34506 0.34531 Eigenvalues --- 0.34646 0.34860 0.38828 0.39161 0.39718 Eigenvalues --- 0.41244 0.41750 0.44248 0.44811 0.46241 Eigenvalues --- 0.50624 0.51274 0.51381 0.51662 0.54347 Eigenvalues --- 0.56740 0.57931 0.60058 0.60881 0.61187 Eigenvalues --- 0.62121 0.62345 0.68319 0.72794 0.97555 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.88343 0.11657 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 11 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.13775200 RMS(Int)= 0.00499747 Iteration 2 RMS(Cart)= 0.00801387 RMS(Int)= 0.00012698 Iteration 3 RMS(Cart)= 0.00003020 RMS(Int)= 0.00012565 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012565 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69834 -0.00037 -0.00000 -0.00462 -0.00462 2.69371 R2 1.83135 0.00020 0.00003 0.00012 0.00015 1.83149 R3 2.69003 0.00007 0.00017 -0.00306 -0.00290 2.68713 R4 1.83208 0.00037 -0.00000 0.00039 0.00039 1.83247 R5 2.69485 -0.00259 -0.00026 0.00478 0.00451 2.69936 R6 2.70993 -0.00041 -0.00045 0.00923 0.00879 2.71872 R7 2.31648 -0.00648 0.00019 -0.00984 -0.00965 2.30682 R8 2.57960 0.01186 -0.00083 0.01822 0.01740 2.59700 R9 1.90457 0.00267 -0.00038 0.00396 0.00358 1.90814 R10 1.90367 0.00329 -0.00048 0.00624 0.00576 1.90943 R11 2.74721 -0.00598 -0.00029 -0.00245 -0.00274 2.74447 R12 2.60363 -0.00667 -0.00032 -0.00408 -0.00447 2.59915 R13 2.62359 0.00416 -0.00045 0.01236 0.01194 2.63553 R14 2.63813 0.00099 -0.00029 0.00633 0.00604 2.64417 R15 2.62537 -0.00589 0.00010 -0.01086 -0.01084 2.61453 R16 1.92675 0.00009 -0.00034 0.00309 0.00275 1.92950 R17 2.45467 -0.00197 0.00020 -0.00738 -0.00712 2.44755 R18 2.64724 0.00957 -0.00038 0.02625 0.02595 2.67319 R19 2.60262 0.00590 -0.00028 0.01192 0.01166 2.61428 R20 2.46219 0.00394 0.00022 0.00100 0.00130 2.46349 R21 2.88622 -0.00002 -0.00031 0.00010 -0.00022 2.88601 R22 2.08056 -0.00058 0.00003 -0.00050 -0.00046 2.08010 R23 2.07601 0.00185 -0.00011 0.00513 0.00502 2.08103 R24 2.89944 0.00021 -0.00017 0.00015 -0.00004 2.89940 R25 2.07414 -0.00075 0.00011 -0.00133 -0.00122 2.07292 R26 2.92180 0.00171 0.00006 0.00632 0.00639 2.92820 R27 2.07319 0.00005 -0.00003 0.00003 0.00000 2.07319 R28 2.88578 -0.00015 0.00002 -0.00061 -0.00058 2.88520 R29 2.07968 -0.00026 -0.00007 -0.00088 -0.00095 2.07873 R30 2.06282 0.00033 -0.00001 0.00042 0.00041 2.06323 R31 2.07338 -0.00160 0.00011 -0.00423 -0.00412 2.06927 R32 2.60193 0.00015 -0.00006 0.00059 0.00040 2.60232 R33 2.76934 0.00311 -0.00068 0.00652 0.00585 2.77519 R34 2.04218 0.00138 -0.00038 0.00460 0.00422 2.04641 A1 1.88194 0.00037 -0.00050 0.00762 0.00712 1.88906 A2 1.89468 0.00024 -0.00024 0.00333 0.00310 1.89778 A3 1.93295 -0.00221 0.00050 -0.01129 -0.01078 1.92218 A4 2.05260 0.00175 -0.00050 0.01192 0.01142 2.06402 A5 1.98687 -0.00168 0.00047 -0.00732 -0.00685 1.98003 A6 2.02230 -0.00082 0.00024 -0.00158 -0.00135 2.02095 A7 2.26969 -0.01124 -0.00163 -0.00789 -0.00955 2.26014 A8 2.17371 0.00981 0.00087 0.00584 0.00656 2.18027 A9 1.82791 0.00157 0.00044 -0.00299 -0.00294 1.82497 A10 1.98339 0.00052 -0.00042 -0.00294 -0.00390 1.97949 A11 2.05469 0.00235 -0.00028 0.01186 0.01110 2.06579 A12 2.08311 -0.00232 -0.00123 -0.03235 -0.03354 2.04957 A13 2.12659 0.00147 0.00006 0.00502 0.00509 2.13168 A14 1.83600 -0.00147 0.00027 -0.00289 -0.00272 1.83328 A15 1.89508 -0.00105 -0.00004 0.00199 0.00195 1.89703 A16 1.92430 0.00275 0.00076 0.01035 0.01112 1.93541 A17 1.92015 0.00059 -0.00097 0.01826 0.01725 1.93739 A18 1.90791 -0.00164 0.00039 -0.01651 -0.01616 1.89175 A19 1.91986 -0.00008 -0.00051 0.00025 -0.00036 1.91949 A20 1.89659 -0.00057 0.00036 -0.01446 -0.01428 1.88231 A21 1.89374 -0.00587 -0.00311 0.00750 0.00440 1.89815 A22 1.82323 0.00200 -0.00007 0.00368 0.00363 1.82686 A23 1.92476 0.00180 0.00069 -0.00297 -0.00230 1.92246 A24 2.02600 0.00119 0.00005 -0.00363 -0.00354 2.02246 A25 1.86676 0.00193 0.00192 -0.00408 -0.00217 1.86459 A26 1.92864 -0.00113 0.00033 -0.00024 0.00010 1.92874 A27 1.91914 -0.00110 -0.00188 0.01777 0.01589 1.93504 A28 1.84478 0.00227 -0.00032 0.00748 0.00715 1.85193 A29 1.88722 -0.00117 0.00022 -0.00892 -0.00868 1.87854 A30 1.96491 -0.00192 0.00017 -0.00446 -0.00439 1.96051 A31 1.91313 0.00154 0.00110 -0.00568 -0.00459 1.90854 A32 1.93219 0.00036 0.00058 -0.00565 -0.00507 1.92712 A33 1.95501 0.00040 0.00029 -0.00656 -0.00630 1.94871 A34 1.86046 0.00120 0.00056 -0.00085 -0.00034 1.86012 A35 1.92751 0.00013 -0.00025 0.01258 0.01234 1.93985 A36 1.78357 -0.00228 -0.00018 -0.00765 -0.00784 1.77573 A37 1.95651 0.00071 -0.00001 0.00197 0.00196 1.95847 A38 1.97497 -0.00028 -0.00037 -0.00142 -0.00181 1.97316 A39 1.76332 -0.00003 0.00004 0.00253 0.00256 1.76588 A40 1.98149 -0.00003 0.00014 0.00170 0.00185 1.98334 A41 1.91958 -0.00016 -0.00011 -0.01032 -0.01044 1.90913 A42 1.94759 0.00127 0.00069 0.00037 0.00105 1.94863 A43 1.95011 -0.00139 -0.00075 -0.00392 -0.00468 1.94543 A44 1.89976 0.00026 -0.00005 0.00861 0.00857 1.90833 A45 1.99006 -0.00005 -0.00013 -0.00207 -0.00217 1.98789 A46 2.09097 0.00093 0.00033 -0.00110 -0.00075 2.09021 A47 2.20214 -0.00088 -0.00020 0.00320 0.00294 2.20508 A48 2.26926 -0.00675 -0.00016 -0.01821 -0.01809 2.25117 A49 1.86412 0.00291 -0.00021 0.00668 0.00632 1.87044 A50 2.14924 0.00386 0.00037 0.01162 0.01186 2.16110 A51 2.11379 0.00147 -0.00019 0.00138 0.00103 2.11482 A52 2.16273 0.00249 -0.00018 0.01489 0.01455 2.17727 A53 2.00579 -0.00386 0.00031 -0.01482 -0.01473 1.99106 A54 1.92029 -0.00118 -0.00012 -0.00148 -0.00179 1.91851 A55 2.27378 0.00204 0.00059 -0.00154 -0.00081 2.27298 A56 2.08571 -0.00081 -0.00052 0.00467 0.00400 2.08971 A57 1.97543 -0.00170 -0.00056 0.00311 0.00209 1.97752 A58 2.11389 -0.00014 0.00065 -0.00847 -0.00820 2.10569 A59 2.19068 0.00207 -0.00033 0.00955 0.00886 2.19954 D1 2.93881 -0.00044 0.00182 -0.01100 -0.00922 2.92959 D2 0.84904 0.00057 0.00090 0.00177 0.00271 0.85174 D3 -1.24249 -0.00084 0.00061 0.00157 0.00218 -1.24031 D4 -1.20512 -0.00072 -0.00071 -0.02217 -0.02287 -1.22799 D5 3.14095 0.00112 -0.00094 -0.00958 -0.01052 3.13043 D6 0.98900 0.00061 -0.00070 -0.01486 -0.01557 0.97342 D7 -2.58048 0.00096 0.00297 -0.00326 -0.00026 -2.58074 D8 -0.40912 0.00035 0.00140 -0.00135 0.00006 -0.40906 D9 1.66340 0.00105 0.00211 -0.00104 0.00108 1.66448 D10 2.11059 -0.00245 -0.00268 0.00626 0.00366 2.11425 D11 -0.01459 -0.00089 -0.00169 -0.00275 -0.00447 -0.01906 D12 -2.08432 -0.00192 -0.00231 0.00434 0.00204 -2.08228 D13 0.55034 0.00054 -0.00019 -0.03332 -0.03349 0.51685 D14 -2.59758 0.00029 -0.00006 -0.02767 -0.02775 -2.62533 D15 2.99896 -0.00083 0.00020 -0.03021 -0.02999 2.96897 D16 -0.14896 -0.00109 0.00033 -0.02456 -0.02425 -0.17321 D17 0.64966 -0.00233 -0.00123 -0.10557 -0.10683 0.54283 D18 -1.39581 -0.00140 0.00098 -0.11342 -0.11243 -1.50823 D19 2.72587 -0.00227 -0.00108 -0.10733 -0.10840 2.61747 D20 -2.68294 -0.00090 -0.00350 -0.14598 -0.14950 -2.83244 D21 1.55478 0.00004 -0.00128 -0.15383 -0.15510 1.39968 D22 -0.60673 -0.00084 -0.00335 -0.14774 -0.15107 -0.75780 D23 -0.09190 -0.00069 0.00062 -0.08324 -0.08242 -0.17432 D24 3.01403 -0.00017 0.00063 -0.07997 -0.07914 2.93489 D25 -3.07109 -0.00295 0.00245 -0.04979 -0.04738 -3.11847 D26 0.03484 -0.00242 0.00245 -0.04652 -0.04409 -0.00925 D27 -3.03569 0.00307 -0.00037 0.08543 0.08518 -2.95050 D28 0.18713 0.00006 0.00203 0.03162 0.03394 0.22107 D29 -0.04494 0.00271 -0.00242 0.05277 0.05035 0.00541 D30 -3.10532 -0.00031 -0.00002 -0.00103 -0.00089 -3.10620 D31 2.97454 0.00067 -0.00147 0.03103 0.02941 3.00395 D32 -0.16025 0.00094 -0.00161 0.02498 0.02324 -0.13701 D33 0.41642 0.00061 0.00191 0.08004 0.08224 0.49866 D34 -2.71837 0.00087 0.00177 0.07399 0.07607 -2.64229 D35 -3.00543 -0.00135 0.00243 -0.04971 -0.04735 -3.05279 D36 0.17693 -0.00188 0.00244 -0.05322 -0.05089 0.12605 D37 -0.45764 0.00043 -0.00062 -0.08333 -0.08356 -0.54120 D38 2.72473 -0.00011 -0.00061 -0.08684 -0.08709 2.63764 D39 -3.04589 0.00028 0.00056 0.00155 0.00223 -3.04366 D40 0.08855 -0.00001 0.00071 0.00792 0.00872 0.09727 D41 -3.11957 -0.00229 0.00098 -0.04908 -0.04781 3.11581 D42 -0.02131 0.00020 -0.00034 -0.01298 -0.01333 -0.03464 D43 -0.01096 0.00002 0.00031 0.00376 0.00410 -0.00686 D44 -3.06169 -0.00050 0.00094 -0.01841 -0.01740 -3.07909 D45 0.03488 -0.00180 0.00132 -0.03545 -0.03409 0.00079 D46 3.09103 0.00124 -0.00112 0.02014 0.01946 3.11049 D47 0.81428 -0.00162 -0.00281 -0.07463 -0.07745 0.73683 D48 2.86621 -0.00071 -0.00432 -0.05636 -0.06068 2.80553 D49 -1.25815 -0.00046 -0.00260 -0.07101 -0.07359 -1.33174 D50 2.91425 0.00011 -0.00167 -0.07067 -0.07239 2.84186 D51 -1.31701 0.00102 -0.00318 -0.05240 -0.05562 -1.37263 D52 0.84182 0.00127 -0.00146 -0.06705 -0.06854 0.77328 D53 -1.28779 -0.00165 -0.00130 -0.09835 -0.09963 -1.38741 D54 0.76414 -0.00074 -0.00281 -0.08009 -0.08286 0.68128 D55 2.92297 -0.00049 -0.00109 -0.09473 -0.09577 2.82719 D56 0.65982 0.00096 -0.00057 0.00861 0.00804 0.66786 D57 2.74701 0.00244 0.00034 0.01139 0.01174 2.75875 D58 -1.40289 0.00263 0.00031 0.01608 0.01638 -1.38652 D59 2.74404 -0.00429 -0.00444 0.01853 0.01409 2.75813 D60 -1.45195 -0.00282 -0.00353 0.02131 0.01778 -1.43417 D61 0.68133 -0.00262 -0.00357 0.02600 0.02242 0.70375 D62 -1.41006 -0.00174 -0.00151 0.01015 0.00864 -1.40142 D63 0.67713 -0.00026 -0.00060 0.01293 0.01233 0.68946 D64 2.81041 -0.00007 -0.00064 0.01761 0.01698 2.82739 D65 -1.55477 0.00034 0.00058 0.01250 0.01307 -1.54170 D66 0.43032 0.00067 0.00125 0.00470 0.00598 0.43630 D67 2.55027 -0.00069 0.00070 -0.00065 0.00005 2.55032 D68 2.63299 0.00131 0.00297 -0.01150 -0.00853 2.62447 D69 -1.66510 0.00164 0.00364 -0.01930 -0.01562 -1.68072 D70 0.45485 0.00028 0.00309 -0.02465 -0.02155 0.43330 D71 0.48479 0.00043 0.00096 0.00332 0.00425 0.48904 D72 2.46988 0.00076 0.00162 -0.00449 -0.00284 2.46704 D73 -1.69335 -0.00061 0.00107 -0.00984 -0.00877 -1.70212 D74 1.40370 0.00036 -0.00001 -0.01617 -0.01616 1.38754 D75 -0.70761 -0.00018 -0.00053 -0.01979 -0.02031 -0.72792 D76 -2.83908 -0.00043 -0.00042 -0.02837 -0.02879 -2.86787 D77 -0.65021 0.00046 -0.00048 -0.00505 -0.00552 -0.65573 D78 -2.76153 -0.00008 -0.00100 -0.00867 -0.00966 -2.77119 D79 1.39019 -0.00033 -0.00089 -0.01726 -0.01814 1.37206 D80 -2.75740 0.00117 -0.00017 -0.00191 -0.00209 -2.75948 D81 1.41447 0.00064 -0.00069 -0.00553 -0.00623 1.40824 D82 -0.71700 0.00038 -0.00059 -0.01412 -0.01471 -0.73170 D83 -0.01613 0.00158 -0.00178 0.02812 0.02645 0.01032 D84 3.04584 0.00221 -0.00226 0.04721 0.04510 3.09094 D85 3.09285 0.00179 -0.00179 0.03036 0.02877 3.12161 D86 -0.12837 0.00242 -0.00227 0.04946 0.04742 -0.08095 D87 -0.10153 0.00142 -0.00096 0.04535 0.04454 -0.05700 D88 3.13817 0.00085 -0.00031 0.02171 0.02153 -3.12348 D89 3.08477 -0.00112 0.00040 0.00851 0.00905 3.09382 D90 0.04129 -0.00168 0.00106 -0.01512 -0.01395 0.02734 Item Value Threshold Converged? Maximum Force 0.011860 0.002500 NO RMS Force 0.002483 0.001667 NO Maximum Displacement 0.673787 0.010000 NO RMS Displacement 0.139854 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.849046 0.000000 3 O 2.678529 3.109414 0.000000 4 O 7.333322 8.835314 6.460221 0.000000 5 N 3.881941 7.715810 4.800416 4.604686 0.000000 6 N 4.483142 4.311566 2.341734 4.599515 4.793123 7 N 3.247906 5.701728 2.860926 4.099749 2.324749 8 N 5.392796 7.956227 5.205633 2.297554 2.309368 9 N 6.429200 6.319122 4.574097 3.058900 5.443304 10 C 1.425451 3.746242 2.442873 7.719063 4.875537 11 C 3.943901 2.889245 1.428438 6.013342 5.433427 12 C 2.399920 2.459487 1.438686 7.635971 5.520216 13 C 3.761779 1.421969 2.389117 7.971978 6.548501 14 C 4.214972 2.364710 2.346204 6.699911 6.059016 15 C 4.116050 7.093949 4.229327 3.473669 1.374272 16 C 4.232663 5.380302 2.874303 3.597438 3.553843 17 C 6.118254 7.790599 5.299301 1.220719 3.626909 18 C 5.553036 6.468382 4.196617 2.385466 4.085064 19 C 5.872626 5.096152 3.664413 4.267027 5.728295 20 H 0.969185 5.628457 3.633810 7.777941 3.919277 21 H 4.978024 0.969703 3.630668 9.667604 8.195451 22 H 3.137587 7.332336 4.549952 5.447352 1.009745 23 H 4.802889 8.693108 5.799986 4.623202 1.010429 24 H 2.421722 5.312880 2.295826 5.029626 2.522194 25 H 2.088674 3.955261 3.358418 8.802954 5.766748 26 H 2.090445 4.032074 2.864937 7.291755 4.718649 27 H 4.745821 2.728272 2.079228 6.604186 6.339581 28 H 2.782773 2.537931 2.056599 8.483816 6.190996 29 H 4.017567 2.088192 3.297868 8.561685 6.934489 30 H 5.302196 2.505114 3.304685 7.060599 6.993934 31 H 4.043379 3.318712 2.749343 6.209398 5.486215 32 H 6.544700 4.903358 4.103416 5.186118 6.769266 6 7 8 9 10 6 N 0.000000 7 N 2.490021 0.000000 8 N 4.089947 2.404847 0.000000 9 N 2.254558 3.585959 3.761321 0.000000 10 C 4.315324 3.736588 6.015993 6.390433 0.000000 11 C 1.452312 3.175579 5.241494 3.628806 3.455000 12 C 3.546366 3.847474 6.244090 5.778649 1.527209 13 C 3.694980 4.636888 6.903416 5.770786 2.555698 14 C 2.531478 3.911576 5.934770 4.379979 3.263349 15 C 3.659758 1.399235 1.295190 4.079400 4.831137 16 C 1.375413 1.383548 2.730567 2.260205 4.396570 17 C 3.606617 2.879938 1.414592 2.587461 6.517341 18 C 2.215021 2.435486 2.419286 1.383419 5.728531 19 C 1.394664 3.552901 4.490472 1.303624 5.656998 20 H 5.322396 3.800650 5.704743 7.160073 1.958527 21 H 5.151956 6.323517 8.650378 7.228089 3.861404 22 H 4.964873 2.510324 3.165574 5.952788 4.169339 23 H 5.632051 3.212912 2.433681 5.995504 5.799106 24 H 2.774426 1.021045 3.251698 4.301021 3.108313 25 H 5.345739 4.818365 7.060041 7.451161 1.100740 26 H 4.197102 3.555749 5.665994 6.079522 1.101236 27 H 2.057955 4.096068 6.050806 3.945460 4.251287 28 H 4.317615 4.659919 7.060216 6.571693 2.155534 29 H 4.555175 5.211670 7.416135 6.526393 2.627072 30 H 3.023682 4.788949 6.613654 4.493442 4.296494 31 H 2.669343 3.488090 5.353870 4.273050 3.147869 32 H 2.158129 4.544633 5.568737 2.129005 6.177677 11 12 13 14 15 11 C 0.000000 12 C 2.350520 0.000000 13 C 2.365014 1.549536 0.000000 14 C 1.534294 2.386426 1.526780 0.000000 15 C 4.541689 5.167138 5.989552 5.232762 0.000000 16 C 2.557724 4.068981 4.510493 3.439413 2.326107 17 C 4.967080 6.458469 6.879821 5.689915 2.372293 18 C 3.632321 5.401529 5.675922 4.416070 2.714046 19 C 2.524522 4.819211 4.695275 3.347241 4.445403 20 H 4.850880 3.234827 4.489282 4.985350 4.424096 21 H 3.703955 2.709648 1.961651 3.221290 7.703484 22 H 5.348494 5.026983 6.109058 5.819619 2.054808 23 H 6.372025 6.510056 7.501057 6.959473 2.003660 24 H 3.050985 3.225506 4.293189 3.887065 2.087512 25 H 4.353385 2.145845 2.936534 3.984850 5.855585 26 H 3.518558 2.166644 2.651789 3.008979 4.576150 27 H 1.096941 2.905541 2.772103 2.176383 5.426009 28 H 3.063367 1.097085 2.188758 3.274616 5.946199 29 H 3.346966 2.213557 1.100019 2.203735 6.481947 30 H 2.211196 3.352809 2.180144 1.091812 6.061569 31 H 2.160644 2.785654 2.180289 1.095008 4.681626 32 H 2.799751 5.142764 4.789532 3.491814 5.509775 16 17 18 19 20 16 C 0.000000 17 C 2.461504 0.000000 18 C 1.377090 1.468568 0.000000 19 C 2.191235 3.576247 2.132891 0.000000 20 H 4.929769 6.586585 6.186374 6.695451 0.000000 21 H 6.148659 8.586849 7.304942 6.012491 5.685316 22 H 3.873369 4.403040 4.645104 6.057398 3.018156 23 H 4.323765 3.847300 4.613238 6.445801 4.724129 24 H 2.063574 3.815233 3.288252 4.029795 3.071095 25 H 5.493618 7.603926 6.822590 6.664962 2.271014 26 H 4.173731 6.132665 5.398215 5.450719 2.408134 27 H 3.339648 5.640592 4.238591 2.694844 5.690785 28 H 4.903523 7.302943 6.240870 5.551792 3.570676 29 H 5.223992 7.477112 6.363177 5.532964 4.555823 30 H 4.089348 6.170237 4.828842 3.411440 6.063520 31 H 3.174803 5.203000 4.092908 3.505441 4.682096 32 H 3.220976 4.604431 3.190428 1.082911 7.413190 21 22 23 24 25 21 H 0.000000 22 H 7.724916 0.000000 23 H 9.182601 1.711258 0.000000 24 H 5.820014 2.440168 3.519700 0.000000 25 H 3.811891 4.966215 6.649400 4.157787 0.000000 26 H 4.298812 4.035470 5.573990 3.210984 1.779723 27 H 3.543503 6.300814 7.280060 3.913210 5.033103 28 H 2.456587 5.673392 7.190295 3.897146 2.371418 29 H 2.318173 6.387919 7.842162 4.905922 2.707524 30 H 3.431009 6.817890 7.859891 4.871737 4.920325 31 H 4.079370 5.230412 6.319412 3.640131 3.937450 32 H 5.837812 7.052066 7.512336 4.911131 7.108292 26 27 28 29 30 26 H 0.000000 27 H 4.459952 0.000000 28 H 3.052775 3.302661 0.000000 29 H 2.500347 3.840172 2.807481 0.000000 30 H 3.993789 2.454102 4.110159 2.700547 0.000000 31 H 2.551933 3.057599 3.831240 2.467665 1.784078 32 H 6.023051 2.583789 5.774717 5.657211 3.260551 31 32 31 H 0.000000 32 H 3.889085 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.729365 2.749771 -0.307532 2 8 0 -4.220843 -1.401315 -0.035010 3 8 0 -1.658125 0.136835 -0.892345 4 8 0 4.591382 -0.906584 0.368371 5 7 0 2.141458 2.963294 -0.106026 6 7 0 0.076148 -1.352977 -0.385911 7 7 0 0.970649 0.954913 -0.114404 8 7 0 3.353684 1.021911 0.201738 9 7 0 2.005673 -2.478253 -0.079778 10 6 0 -2.586774 1.929779 0.482642 11 6 0 -1.365103 -1.175898 -0.411402 12 6 0 -2.859911 0.633048 -0.276471 13 6 0 -3.365025 -0.498514 0.653845 14 6 0 -2.074192 -1.259487 0.946635 15 6 0 2.209045 1.595191 0.005096 16 6 0 1.068085 -0.423881 -0.174713 17 6 0 3.499382 -0.385145 0.207768 18 6 0 2.241130 -1.118628 0.019367 19 6 0 0.728170 -2.583912 -0.316966 20 1 0 -1.714879 3.637136 0.081944 21 1 0 -5.057692 -0.951131 -0.228250 22 1 0 1.293930 3.425684 0.189741 23 1 0 3.004366 3.429518 0.136856 24 1 0 0.246843 1.400516 -0.680157 25 1 0 -3.548264 2.432259 0.668865 26 1 0 -2.128747 1.705119 1.458582 27 1 0 -1.765547 -1.929102 -1.101046 28 1 0 -3.587390 0.825489 -1.074805 29 1 0 -3.849061 -0.106473 1.560518 30 1 0 -2.274589 -2.281719 1.273645 31 1 0 -1.470631 -0.748262 1.703870 32 1 0 0.185140 -3.506219 -0.481783 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6540825 0.2762844 0.2029654 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1524.3064037973 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -963.507315211 A.U. after 14 cycles Convg = 0.3954D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008552451 RMS 0.001598549 Step number 12 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.76D-02 RLast= 5.00D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00314 0.00345 0.00798 0.01145 0.01351 Eigenvalues --- 0.01376 0.01724 0.02197 0.02277 0.02340 Eigenvalues --- 0.02455 0.02641 0.02810 0.02958 0.03002 Eigenvalues --- 0.03064 0.03133 0.03339 0.03627 0.04177 Eigenvalues --- 0.04338 0.04803 0.05049 0.05255 0.05477 Eigenvalues --- 0.05805 0.05969 0.06056 0.06382 0.06546 Eigenvalues --- 0.07100 0.07762 0.08165 0.09039 0.11267 Eigenvalues --- 0.11780 0.13016 0.13833 0.15317 0.15830 Eigenvalues --- 0.16001 0.16009 0.16016 0.16274 0.16747 Eigenvalues --- 0.19920 0.20632 0.22333 0.23135 0.23982 Eigenvalues --- 0.24737 0.24910 0.24949 0.25056 0.25299 Eigenvalues --- 0.25436 0.27335 0.27591 0.28971 0.33784 Eigenvalues --- 0.33993 0.34113 0.34307 0.34506 0.34530 Eigenvalues --- 0.34578 0.34770 0.38547 0.39151 0.39772 Eigenvalues --- 0.41167 0.41739 0.43368 0.44250 0.46069 Eigenvalues --- 0.49959 0.51128 0.51278 0.51385 0.54340 Eigenvalues --- 0.56711 0.57286 0.59750 0.60904 0.61147 Eigenvalues --- 0.61979 0.62233 0.68222 0.72333 0.97516 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.946 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.06553187 RMS(Int)= 0.00093725 Iteration 2 RMS(Cart)= 0.00148501 RMS(Int)= 0.00005615 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00005615 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69371 -0.00027 0.00000 -0.00069 -0.00069 2.69302 R2 1.83149 -0.00018 0.00000 -0.00022 -0.00022 1.83127 R3 2.68713 0.00054 0.00000 0.00084 0.00084 2.68797 R4 1.83247 0.00014 0.00000 0.00015 0.00015 1.83262 R5 2.69936 -0.00329 0.00000 -0.00260 -0.00258 2.69677 R6 2.71872 -0.00330 0.00000 -0.00308 -0.00309 2.71564 R7 2.30682 -0.00202 0.00000 -0.00037 -0.00037 2.30645 R8 2.59700 0.00297 0.00000 0.00285 0.00285 2.59985 R9 1.90814 0.00090 0.00000 0.00101 0.00101 1.90916 R10 1.90943 0.00050 0.00000 0.00087 0.00087 1.91030 R11 2.74447 -0.00302 0.00000 -0.00422 -0.00422 2.74025 R12 2.59915 -0.00357 0.00000 -0.00319 -0.00317 2.59598 R13 2.63553 0.00037 0.00000 0.00006 0.00006 2.63559 R14 2.64417 -0.00157 0.00000 -0.00227 -0.00223 2.64194 R15 2.61453 -0.00176 0.00000 -0.00258 -0.00254 2.61199 R16 1.92950 -0.00286 0.00000 -0.00155 -0.00155 1.92795 R17 2.44755 0.00000 0.00000 0.00031 0.00030 2.44786 R18 2.67319 0.00246 0.00000 -0.00017 -0.00021 2.67298 R19 2.61428 0.00191 0.00000 0.00117 0.00115 2.61544 R20 2.46349 0.00183 0.00000 0.00095 0.00093 2.46442 R21 2.88601 0.00180 0.00000 -0.00094 -0.00094 2.88507 R22 2.08010 -0.00021 0.00000 -0.00009 -0.00009 2.08001 R23 2.08103 0.00024 0.00000 0.00031 0.00031 2.08135 R24 2.89940 -0.00130 0.00000 0.00021 0.00023 2.89963 R25 2.07292 0.00004 0.00000 -0.00010 -0.00010 2.07282 R26 2.92820 0.00126 0.00000 0.00021 0.00020 2.92839 R27 2.07319 -0.00001 0.00000 0.00024 0.00024 2.07343 R28 2.88520 0.00048 0.00000 0.00043 0.00041 2.88561 R29 2.07873 -0.00029 0.00000 -0.00005 -0.00005 2.07868 R30 2.06323 0.00010 0.00000 0.00019 0.00019 2.06342 R31 2.06927 -0.00020 0.00000 -0.00028 -0.00028 2.06898 R32 2.60232 -0.00096 0.00000 -0.00142 -0.00140 2.60092 R33 2.77519 0.00057 0.00000 0.00148 0.00144 2.77663 R34 2.04641 -0.00017 0.00000 0.00014 0.00014 2.04655 A1 1.88906 -0.00179 0.00000 -0.00160 -0.00160 1.88746 A2 1.89778 -0.00013 0.00000 0.00002 0.00002 1.89780 A3 1.92218 0.00014 0.00000 -0.00081 -0.00084 1.92134 A4 2.06402 -0.00151 0.00000 -0.00141 -0.00143 2.06258 A5 1.98003 -0.00021 0.00000 -0.00380 -0.00383 1.97620 A6 2.02095 0.00056 0.00000 -0.00278 -0.00281 2.01814 A7 2.26014 -0.00855 0.00000 -0.00648 -0.00661 2.25353 A8 2.18027 0.00724 0.00000 0.00911 0.00903 2.18930 A9 1.82497 0.00136 0.00000 0.00152 0.00149 1.82646 A10 1.97949 -0.00003 0.00000 0.00287 0.00268 1.98217 A11 2.06579 0.00094 0.00000 0.01094 0.01049 2.07628 A12 2.04957 0.00102 0.00000 0.01404 0.01362 2.06319 A13 2.13168 0.00031 0.00000 0.00170 0.00171 2.13339 A14 1.83328 -0.00002 0.00000 0.00106 0.00106 1.83434 A15 1.89703 0.00067 0.00000 -0.00206 -0.00206 1.89497 A16 1.93541 0.00014 0.00000 0.00359 0.00359 1.93900 A17 1.93739 -0.00046 0.00000 0.00048 0.00048 1.93787 A18 1.89175 -0.00118 0.00000 -0.00393 -0.00393 1.88782 A19 1.91949 0.00078 0.00000 0.00221 0.00221 1.92170 A20 1.88231 0.00002 0.00000 -0.00035 -0.00035 1.88196 A21 1.89815 -0.00406 0.00000 -0.01078 -0.01077 1.88737 A22 1.82686 0.00199 0.00000 0.00456 0.00453 1.83139 A23 1.92246 -0.00045 0.00000 0.00030 0.00029 1.92274 A24 2.02246 -0.00031 0.00000 -0.00325 -0.00325 2.01921 A25 1.86459 0.00235 0.00000 0.00486 0.00487 1.86946 A26 1.92874 0.00027 0.00000 0.00393 0.00392 1.93266 A27 1.93504 -0.00242 0.00000 -0.00418 -0.00419 1.93085 A28 1.85193 0.00000 0.00000 0.00365 0.00363 1.85556 A29 1.87854 0.00055 0.00000 -0.00118 -0.00118 1.87736 A30 1.96051 0.00228 0.00000 0.00286 0.00287 1.96339 A31 1.90854 0.00039 0.00000 -0.00172 -0.00173 1.90681 A32 1.92712 -0.00091 0.00000 0.00051 0.00052 1.92764 A33 1.94871 0.00039 0.00000 0.00344 0.00347 1.95218 A34 1.86012 0.00063 0.00000 0.00075 0.00074 1.86086 A35 1.93985 -0.00027 0.00000 -0.00131 -0.00132 1.93853 A36 1.77573 -0.00033 0.00000 0.00313 0.00307 1.77880 A37 1.95847 0.00017 0.00000 -0.00244 -0.00242 1.95604 A38 1.97316 -0.00056 0.00000 -0.00306 -0.00302 1.97014 A39 1.76588 -0.00151 0.00000 0.00188 0.00184 1.76771 A40 1.98334 0.00066 0.00000 -0.00225 -0.00225 1.98108 A41 1.90913 0.00021 0.00000 0.00179 0.00181 1.91095 A42 1.94863 0.00190 0.00000 0.00289 0.00291 1.95154 A43 1.94543 -0.00102 0.00000 -0.00214 -0.00214 1.94330 A44 1.90833 -0.00033 0.00000 -0.00195 -0.00196 1.90637 A45 1.98789 -0.00213 0.00000 0.00075 0.00071 1.98859 A46 2.09021 0.00249 0.00000 0.00162 0.00158 2.09179 A47 2.20508 -0.00036 0.00000 -0.00237 -0.00229 2.20279 A48 2.25117 -0.00338 0.00000 -0.00209 -0.00218 2.24899 A49 1.87044 0.00130 0.00000 0.00125 0.00124 1.87168 A50 2.16110 0.00209 0.00000 0.00108 0.00114 2.16224 A51 2.11482 0.00030 0.00000 0.00101 0.00103 2.11584 A52 2.17727 0.00046 0.00000 -0.00046 -0.00044 2.17683 A53 1.99106 -0.00076 0.00000 -0.00053 -0.00057 1.99049 A54 1.91851 -0.00095 0.00000 -0.00141 -0.00142 1.91708 A55 2.27298 0.00217 0.00000 0.00317 0.00313 2.27611 A56 2.08971 -0.00118 0.00000 -0.00104 -0.00106 2.08866 A57 1.97752 -0.00167 0.00000 -0.00235 -0.00233 1.97519 A58 2.10569 0.00076 0.00000 0.00025 0.00024 2.10593 A59 2.19954 0.00089 0.00000 0.00213 0.00212 2.20166 D1 2.92959 -0.00096 0.00000 -0.01189 -0.01189 2.91770 D2 0.85174 -0.00002 0.00000 -0.00793 -0.00793 0.84381 D3 -1.24031 0.00015 0.00000 -0.01019 -0.01019 -1.25050 D4 -1.22799 0.00030 0.00000 0.01953 0.01951 -1.20848 D5 3.13043 0.00017 0.00000 0.01386 0.01389 -3.13887 D6 0.97342 0.00061 0.00000 0.01795 0.01794 0.99137 D7 -2.58074 0.00165 0.00000 0.00766 0.00767 -2.57307 D8 -0.40906 0.00021 0.00000 0.00056 0.00057 -0.40849 D9 1.66448 0.00143 0.00000 0.00790 0.00790 1.67238 D10 2.11425 0.00071 0.00000 0.01270 0.01269 2.12694 D11 -0.01906 -0.00067 0.00000 0.00934 0.00934 -0.00972 D12 -2.08228 0.00012 0.00000 0.00745 0.00745 -2.07483 D13 0.51685 0.00065 0.00000 0.01302 0.01301 0.52986 D14 -2.62533 0.00057 0.00000 0.01015 0.01014 -2.61519 D15 2.96897 -0.00067 0.00000 0.00104 0.00105 2.97002 D16 -0.17321 -0.00075 0.00000 -0.00182 -0.00182 -0.17503 D17 0.54283 0.00182 0.00000 0.03417 0.03419 0.57702 D18 -1.50823 0.00241 0.00000 0.03820 0.03818 -1.47006 D19 2.61747 0.00043 0.00000 0.03149 0.03147 2.64895 D20 -2.83244 0.00239 0.00000 0.06142 0.06145 -2.77099 D21 1.39968 0.00298 0.00000 0.06545 0.06543 1.46512 D22 -0.75780 0.00101 0.00000 0.05873 0.05873 -0.69906 D23 -0.17432 0.00270 0.00000 0.02264 0.02254 -0.15178 D24 2.93489 0.00297 0.00000 0.03062 0.03050 2.96539 D25 -3.11847 0.00127 0.00000 -0.00145 -0.00144 -3.11990 D26 -0.00925 0.00154 0.00000 0.00652 0.00652 -0.00273 D27 -2.95050 -0.00077 0.00000 -0.02689 -0.02702 -2.97752 D28 0.22107 0.00003 0.00000 -0.02809 -0.02819 0.19288 D29 0.00541 -0.00170 0.00000 -0.00647 -0.00645 -0.00104 D30 -3.10620 -0.00090 0.00000 -0.00766 -0.00761 -3.11382 D31 3.00395 0.00076 0.00000 0.00880 0.00883 3.01278 D32 -0.13701 0.00085 0.00000 0.01188 0.01191 -0.12509 D33 0.49866 -0.00245 0.00000 -0.03743 -0.03747 0.46120 D34 -2.64229 -0.00236 0.00000 -0.03434 -0.03438 -2.67668 D35 -3.05279 -0.00008 0.00000 -0.00551 -0.00558 -3.05836 D36 0.12605 -0.00036 0.00000 -0.01467 -0.01472 0.11133 D37 -0.54120 0.00307 0.00000 0.03910 0.03917 -0.50203 D38 2.63764 0.00280 0.00000 0.02994 0.03003 2.66766 D39 -3.04366 -0.00049 0.00000 -0.00413 -0.00413 -3.04779 D40 0.09727 -0.00058 0.00000 -0.00738 -0.00738 0.08988 D41 3.11581 0.00031 0.00000 0.00161 0.00164 3.11744 D42 -0.03464 -0.00001 0.00000 0.00430 0.00430 -0.03034 D43 -0.00686 -0.00003 0.00000 0.00089 0.00089 -0.00597 D44 -3.07909 -0.00078 0.00000 -0.01157 -0.01160 -3.09068 D45 0.00079 0.00109 0.00000 0.00352 0.00350 0.00429 D46 3.11049 0.00023 0.00000 0.00474 0.00469 3.11518 D47 0.73683 0.00075 0.00000 0.05115 0.05117 0.78800 D48 2.80553 0.00062 0.00000 0.05483 0.05482 2.86035 D49 -1.33174 0.00130 0.00000 0.05622 0.05621 -1.27553 D50 2.84186 0.00062 0.00000 0.05196 0.05199 2.89385 D51 -1.37263 0.00049 0.00000 0.05565 0.05563 -1.31700 D52 0.77328 0.00117 0.00000 0.05703 0.05703 0.83031 D53 -1.38741 0.00040 0.00000 0.05050 0.05051 -1.33690 D54 0.68128 0.00027 0.00000 0.05418 0.05416 0.73544 D55 2.82719 0.00095 0.00000 0.05556 0.05556 2.88275 D56 0.66786 -0.00035 0.00000 -0.01080 -0.01080 0.65706 D57 2.75875 0.00130 0.00000 -0.00727 -0.00728 2.75147 D58 -1.38652 0.00148 0.00000 -0.01004 -0.01004 -1.39655 D59 2.75813 -0.00421 0.00000 -0.02295 -0.02296 2.73517 D60 -1.43417 -0.00256 0.00000 -0.01943 -0.01944 -1.45361 D61 0.70375 -0.00238 0.00000 -0.02220 -0.02220 0.68155 D62 -1.40142 -0.00109 0.00000 -0.01572 -0.01573 -1.41715 D63 0.68946 0.00056 0.00000 -0.01219 -0.01220 0.67726 D64 2.82739 0.00074 0.00000 -0.01496 -0.01496 2.81242 D65 -1.54170 -0.00039 0.00000 -0.01953 -0.01954 -1.56123 D66 0.43630 0.00033 0.00000 -0.01567 -0.01568 0.42062 D67 2.55032 -0.00046 0.00000 -0.01859 -0.01861 2.53171 D68 2.62447 0.00124 0.00000 -0.01846 -0.01846 2.60600 D69 -1.68072 0.00195 0.00000 -0.01460 -0.01461 -1.69533 D70 0.43330 0.00117 0.00000 -0.01753 -0.01754 0.41576 D71 0.48904 -0.00020 0.00000 -0.01862 -0.01863 0.47042 D72 2.46704 0.00051 0.00000 -0.01476 -0.01477 2.45227 D73 -1.70212 -0.00027 0.00000 -0.01769 -0.01770 -1.71982 D74 1.38754 0.00142 0.00000 0.02256 0.02255 1.41009 D75 -0.72792 0.00063 0.00000 0.02275 0.02274 -0.70518 D76 -2.86787 0.00043 0.00000 0.02474 0.02473 -2.84313 D77 -0.65573 0.00089 0.00000 0.01706 0.01704 -0.63868 D78 -2.77119 0.00010 0.00000 0.01725 0.01724 -2.75395 D79 1.37206 -0.00010 0.00000 0.01924 0.01923 1.39128 D80 -2.75948 0.00117 0.00000 0.01954 0.01953 -2.73995 D81 1.40824 0.00038 0.00000 0.01972 0.01973 1.42797 D82 -0.73170 0.00018 0.00000 0.02172 0.02172 -0.70998 D83 0.01032 -0.00100 0.00000 -0.00485 -0.00485 0.00547 D84 3.09094 -0.00019 0.00000 0.00630 0.00629 3.09722 D85 3.12161 -0.00087 0.00000 0.00253 0.00254 3.12415 D86 -0.08095 -0.00007 0.00000 0.01368 0.01367 -0.06728 D87 -0.05700 0.00072 0.00000 0.00890 0.00893 -0.04807 D88 -3.12348 -0.00010 0.00000 -0.00460 -0.00460 -3.12808 D89 3.09382 0.00106 0.00000 0.00610 0.00614 3.09996 D90 0.02734 0.00023 0.00000 -0.00740 -0.00739 0.01995 Item Value Threshold Converged? Maximum Force 0.008552 0.002500 NO RMS Force 0.001599 0.001667 YES Maximum Displacement 0.298016 0.010000 NO RMS Displacement 0.065559 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.845923 0.000000 3 O 2.693675 3.126412 0.000000 4 O 7.351277 8.847397 6.437044 0.000000 5 N 3.856158 7.658029 4.784086 4.607790 0.000000 6 N 4.513134 4.329009 2.329744 4.599092 4.791677 7 N 3.270095 5.668046 2.849235 4.098073 2.325549 8 N 5.399752 7.934594 5.183912 2.297947 2.311878 9 N 6.459468 6.356466 4.553603 3.062606 5.446799 10 C 1.425087 3.745400 2.437612 7.677882 4.746625 11 C 3.973584 2.908016 1.427070 6.010706 5.416296 12 C 2.397447 2.462819 1.437054 7.608379 5.449815 13 C 3.770125 1.422414 2.391174 7.956626 6.449498 14 C 4.259134 2.365889 2.349331 6.698918 5.982450 15 C 4.117391 7.056814 4.211285 3.474755 1.375782 16 C 4.260577 5.377064 2.859334 3.596475 3.555394 17 C 6.136364 7.793370 5.277585 1.220523 3.629905 18 C 5.580792 6.482686 4.177031 2.385720 4.088141 19 C 5.904184 5.138675 3.648218 4.270874 5.730906 20 H 0.969069 5.618976 3.646430 7.798063 3.873407 21 H 4.948416 0.969781 3.637525 9.667488 8.121405 22 H 3.145853 7.262075 4.550480 5.447715 1.010282 23 H 4.784742 8.636098 5.784059 4.623249 1.010887 24 H 2.367129 5.249667 2.267126 5.039907 2.524200 25 H 2.090837 3.925318 3.357960 8.755850 5.638685 26 H 2.090593 4.055691 2.837195 7.203179 4.485231 27 H 4.761233 2.764478 2.078201 6.605143 6.345254 28 H 2.751428 2.538371 2.054429 8.455835 6.147704 29 H 4.018022 2.087638 3.293547 8.528268 6.781503 30 H 5.344618 2.500957 3.304899 7.076561 6.923854 31 H 4.118059 3.315762 2.759386 6.199837 5.383833 32 H 6.574401 4.963617 4.088543 5.191750 6.771647 6 7 8 9 10 6 N 0.000000 7 N 2.485995 0.000000 8 N 4.087013 2.402535 0.000000 9 N 2.253260 3.584132 3.762980 0.000000 10 C 4.299415 3.656915 5.940706 6.382660 0.000000 11 C 1.450078 3.160573 5.230197 3.630826 3.454873 12 C 3.532915 3.798376 6.197374 5.770072 1.526713 13 C 3.688546 4.567007 6.848443 5.787965 2.557833 14 C 2.527135 3.851388 5.895357 4.407784 3.277723 15 C 3.657300 1.398053 1.295350 4.081266 4.736244 16 C 1.373733 1.382203 2.728827 2.258970 4.354603 17 C 3.605868 2.878425 1.414479 2.590583 6.469452 18 C 2.214085 2.434385 2.419392 1.384029 5.699322 19 C 1.394697 3.551077 4.491786 1.304115 5.657916 20 H 5.351402 3.815051 5.707775 7.194882 1.957053 21 H 5.160766 6.279176 8.615330 7.255663 3.849551 22 H 4.963161 2.513746 3.165979 5.954229 4.042382 23 H 5.628957 3.212251 2.433589 5.996883 5.679361 24 H 2.774806 1.020226 3.258573 4.308670 2.949902 25 H 5.321824 4.740253 6.981384 7.435543 1.100694 26 H 4.151493 3.389541 5.516596 6.049902 1.101402 27 H 2.059593 4.098620 6.052539 3.940619 4.252823 28 H 4.304108 4.631948 7.025351 6.554212 2.153924 29 H 4.538760 5.106548 7.327100 6.541131 2.624070 30 H 3.026039 4.736196 6.584807 4.540201 4.312207 31 H 2.659055 3.406680 5.297030 4.299650 3.176636 32 H 2.158369 4.542217 5.570630 2.130654 6.190959 11 12 13 14 15 11 C 0.000000 12 C 2.347372 0.000000 13 C 2.367061 1.549640 0.000000 14 C 1.534417 2.389650 1.526997 0.000000 15 C 4.527260 5.111201 5.915148 5.174228 0.000000 16 C 2.550189 4.039700 4.477781 3.412306 2.326040 17 C 4.962268 6.426922 6.853738 5.677241 2.373448 18 C 3.629991 5.380180 5.665217 4.415943 2.715545 19 C 2.528470 4.816774 4.719186 3.379535 4.446783 20 H 4.878587 3.230991 4.493463 5.027762 4.416730 21 H 3.714842 2.704638 1.962114 3.222381 7.652856 22 H 5.332166 4.963535 5.998550 5.730168 2.055748 23 H 6.355059 6.443769 7.404861 6.885445 2.002917 24 H 3.025133 3.130098 4.178463 3.792137 2.092069 25 H 4.341820 2.142452 2.908038 3.967870 5.760597 26 H 3.505016 2.167945 2.676640 3.031679 4.391530 27 H 1.096888 2.906476 2.785613 2.179286 5.429606 28 H 3.056877 1.097214 2.189326 3.273315 5.909931 29 H 3.344124 2.211899 1.099991 2.201785 6.366300 30 H 2.209818 3.353746 2.182480 1.091913 6.011411 31 H 2.161972 2.798023 2.178843 1.094859 4.600692 32 H 2.806207 5.149004 4.832939 3.541613 5.511068 16 17 18 19 20 16 C 0.000000 17 C 2.460783 0.000000 18 C 1.376347 1.469332 0.000000 19 C 2.191202 3.579527 2.134629 0.000000 20 H 4.955229 6.605138 6.215909 6.730431 0.000000 21 H 6.135744 8.577512 7.308591 6.045836 5.648365 22 H 3.874889 4.403841 4.647068 6.058092 3.004422 23 H 4.323058 3.847192 4.613730 6.446598 4.688469 24 H 2.069932 3.825008 3.296746 4.035190 3.004393 25 H 5.447025 7.550820 6.787119 6.656869 2.269992 26 H 4.077540 6.030399 5.327071 5.437192 2.410850 27 H 3.342311 5.642281 4.238329 2.688995 5.705439 28 H 4.882142 7.274775 6.218986 5.539440 3.541470 29 H 5.170440 7.428999 6.338158 5.556926 4.550976 30 H 4.070963 6.171458 4.842053 3.460187 6.106324 31 H 3.134699 5.179184 4.085981 3.535626 4.756450 32 H 3.220841 4.608748 3.192584 1.082986 7.447555 21 22 23 24 25 21 H 0.000000 22 H 7.640395 0.000000 23 H 9.109246 1.710588 0.000000 24 H 5.742783 2.437551 3.522152 0.000000 25 H 3.774926 4.837268 6.526786 4.016820 0.000000 26 H 4.319164 3.786101 5.353110 2.957444 1.779594 27 H 3.571701 6.307548 7.284545 3.919434 5.027538 28 H 2.449055 5.645023 7.149277 3.839777 2.384358 29 H 2.323553 6.215054 7.691165 4.745918 2.663765 30 H 3.431555 6.729209 7.791292 4.789517 4.901323 31 H 4.077282 5.112214 6.220271 3.518146 3.929002 32 H 5.889651 7.051760 7.513188 4.915374 7.112212 26 27 28 29 30 26 H 0.000000 27 H 4.455103 0.000000 28 H 3.058401 3.298325 0.000000 29 H 2.532449 3.852809 2.812888 0.000000 30 H 4.027495 2.452643 4.103808 2.708131 0.000000 31 H 2.583131 3.058854 3.840584 2.456991 1.782797 32 H 6.034861 2.573774 5.766153 5.708799 3.333737 31 32 31 H 0.000000 32 H 3.936222 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.762780 2.741044 -0.459099 2 8 0 -4.221350 -1.403525 0.051741 3 8 0 -1.645750 0.087346 -0.906404 4 8 0 4.604893 -0.850441 0.312425 5 7 0 2.059677 2.977170 -0.008511 6 7 0 0.086990 -1.374628 -0.369794 7 7 0 0.937965 0.940712 -0.061228 8 7 0 3.321416 1.053386 0.219193 9 7 0 2.042633 -2.468211 -0.131641 10 6 0 -2.551240 1.929949 0.407695 11 6 0 -1.353656 -1.210831 -0.390704 12 6 0 -2.838361 0.604782 -0.293979 13 6 0 -3.334784 -0.489071 0.685017 14 6 0 -2.048515 -1.258651 0.976528 15 6 0 2.161148 1.606838 0.059821 16 6 0 1.063340 -0.432668 -0.153937 17 6 0 3.499258 -0.349450 0.184923 18 6 0 2.254272 -1.106336 -0.004993 19 6 0 0.761803 -2.594882 -0.341751 20 1 0 -1.754910 3.642783 -0.104277 21 1 0 -5.051072 -0.943854 -0.150101 22 1 0 1.209614 3.409786 0.324514 23 1 0 2.917355 3.453138 0.235897 24 1 0 0.178515 1.391272 -0.572199 25 1 0 -3.513608 2.413044 0.635715 26 1 0 -2.030729 1.748469 1.361225 27 1 0 -1.756552 -1.982336 -1.058251 28 1 0 -3.574949 0.769272 -1.090383 29 1 0 -3.790011 -0.058804 1.589240 30 1 0 -2.252754 -2.272748 1.326052 31 1 0 -1.432557 -0.739038 1.717686 32 1 0 0.231207 -3.523454 -0.512282 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6520257 0.2782321 0.2040946 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1526.1032337512 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -963.508997547 A.U. after 13 cycles Convg = 0.3099D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006650355 RMS 0.001113244 Step number 13 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00309 0.00446 0.00700 0.01184 0.01352 Eigenvalues --- 0.01410 0.01735 0.02131 0.02282 0.02341 Eigenvalues --- 0.02453 0.02665 0.02738 0.02946 0.02997 Eigenvalues --- 0.03049 0.03126 0.03361 0.03504 0.04174 Eigenvalues --- 0.04402 0.04815 0.05066 0.05282 0.05569 Eigenvalues --- 0.05781 0.05961 0.06057 0.06417 0.06941 Eigenvalues --- 0.07167 0.07821 0.08175 0.09533 0.11242 Eigenvalues --- 0.11853 0.13238 0.13847 0.15448 0.15857 Eigenvalues --- 0.15999 0.16012 0.16084 0.16203 0.16827 Eigenvalues --- 0.20344 0.21038 0.22353 0.23233 0.24034 Eigenvalues --- 0.24725 0.24961 0.25057 0.25104 0.25252 Eigenvalues --- 0.25523 0.27384 0.27606 0.29088 0.33834 Eigenvalues --- 0.33946 0.34113 0.34306 0.34503 0.34516 Eigenvalues --- 0.34559 0.34673 0.39035 0.39162 0.39755 Eigenvalues --- 0.41095 0.41744 0.44226 0.44641 0.45406 Eigenvalues --- 0.50218 0.51220 0.51281 0.51384 0.52982 Eigenvalues --- 0.55597 0.57173 0.58906 0.60742 0.61168 Eigenvalues --- 0.61408 0.62226 0.68239 0.71441 0.97222 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.936 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.02050 -1.02050 Cosine: 0.936 > 0.500 Length: 1.069 GDIIS step was calculated using 2 of the last 13 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.06659593 RMS(Int)= 0.00118699 Iteration 2 RMS(Cart)= 0.00180360 RMS(Int)= 0.00022697 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00022696 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022696 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69302 -0.00013 -0.00050 0.00225 0.00175 2.69478 R2 1.83127 0.00007 -0.00016 0.00023 0.00007 1.83135 R3 2.68797 0.00011 0.00061 -0.00017 0.00044 2.68841 R4 1.83262 0.00012 0.00011 0.00019 0.00030 1.83292 R5 2.69677 -0.00222 -0.00188 0.00084 -0.00104 2.69573 R6 2.71564 -0.00225 -0.00224 -0.00033 -0.00264 2.71300 R7 2.30645 -0.00179 -0.00027 -0.00016 -0.00043 2.30602 R8 2.59985 0.00237 0.00207 0.00520 0.00727 2.60712 R9 1.90916 0.00037 0.00074 0.00138 0.00212 1.91128 R10 1.91030 0.00024 0.00063 0.00157 0.00220 1.91250 R11 2.74025 -0.00140 -0.00306 0.00256 -0.00050 2.73975 R12 2.59598 -0.00182 -0.00230 0.00096 -0.00126 2.59472 R13 2.63559 0.00034 0.00005 -0.00037 -0.00028 2.63531 R14 2.64194 -0.00154 -0.00162 -0.00270 -0.00422 2.63772 R15 2.61199 -0.00095 -0.00184 -0.00063 -0.00237 2.60961 R16 1.92795 -0.00150 -0.00112 0.00124 0.00012 1.92807 R17 2.44786 -0.00048 0.00022 -0.00095 -0.00074 2.44712 R18 2.67298 0.00243 -0.00015 -0.00018 -0.00044 2.67254 R19 2.61544 0.00138 0.00084 0.00002 0.00078 2.61621 R20 2.46442 0.00120 0.00067 -0.00030 0.00032 2.46474 R21 2.88507 0.00094 -0.00068 0.00201 0.00133 2.88639 R22 2.08001 -0.00012 -0.00006 -0.00072 -0.00078 2.07923 R23 2.08135 0.00013 0.00023 -0.00083 -0.00060 2.08074 R24 2.89963 -0.00060 0.00017 0.00137 0.00162 2.90125 R25 2.07282 0.00000 -0.00007 -0.00069 -0.00077 2.07205 R26 2.92839 0.00052 0.00014 -0.00605 -0.00595 2.92244 R27 2.07343 0.00004 0.00018 -0.00013 0.00005 2.07348 R28 2.88561 0.00078 0.00030 0.00106 0.00140 2.88701 R29 2.07868 -0.00015 -0.00004 0.00020 0.00017 2.07885 R30 2.06342 -0.00002 0.00014 -0.00029 -0.00015 2.06327 R31 2.06898 -0.00007 -0.00020 0.00020 -0.00000 2.06898 R32 2.60092 -0.00006 -0.00102 0.00202 0.00102 2.60194 R33 2.77663 0.00014 0.00105 0.00096 0.00191 2.77854 R34 2.04655 -0.00028 0.00010 -0.00012 -0.00001 2.04653 A1 1.88746 -0.00048 -0.00116 0.00469 0.00353 1.89100 A2 1.89780 -0.00014 0.00001 -0.00006 -0.00004 1.89775 A3 1.92134 0.00076 -0.00061 0.00808 0.00680 1.92814 A4 2.06258 -0.00139 -0.00104 -0.01919 -0.02109 2.04149 A5 1.97620 -0.00013 -0.00278 -0.01289 -0.01656 1.95964 A6 2.01814 0.00043 -0.00204 -0.01334 -0.01661 2.00152 A7 2.25353 -0.00665 -0.00480 0.00106 -0.00431 2.24922 A8 2.18930 0.00578 0.00655 0.00342 0.00951 2.19881 A9 1.82646 0.00092 0.00108 0.00036 0.00129 1.82775 A10 1.98217 0.00014 0.00195 0.00331 0.00468 1.98685 A11 2.07628 0.00060 0.00761 0.00095 0.00725 2.08353 A12 2.06319 0.00041 0.00989 0.01370 0.02257 2.08576 A13 2.13339 0.00023 0.00124 -0.00081 0.00044 2.13383 A14 1.83434 -0.00002 0.00077 -0.00045 0.00031 1.83466 A15 1.89497 0.00010 -0.00150 -0.00388 -0.00539 1.88958 A16 1.93900 0.00045 0.00261 0.00139 0.00400 1.94300 A17 1.93787 -0.00058 0.00035 -0.00682 -0.00647 1.93140 A18 1.88782 -0.00028 -0.00285 0.00483 0.00198 1.88979 A19 1.92170 0.00027 0.00161 0.00176 0.00335 1.92505 A20 1.88196 0.00005 -0.00025 0.00310 0.00284 1.88481 A21 1.88737 -0.00273 -0.00782 0.00826 0.00053 1.88791 A22 1.83139 0.00038 0.00329 -0.00076 0.00226 1.83365 A23 1.92274 0.00030 0.00021 -0.00240 -0.00213 1.92062 A24 2.01921 0.00056 -0.00236 0.00140 -0.00086 2.01835 A25 1.86946 0.00155 0.00353 -0.00239 0.00110 1.87056 A26 1.93266 -0.00018 0.00284 -0.00391 -0.00104 1.93162 A27 1.93085 -0.00210 -0.00304 -0.00212 -0.00510 1.92575 A28 1.85556 0.00018 0.00263 -0.00515 -0.00283 1.85273 A29 1.87736 0.00035 -0.00085 0.00065 -0.00011 1.87725 A30 1.96339 0.00108 0.00209 -0.00355 -0.00130 1.96209 A31 1.90681 0.00078 -0.00126 -0.00001 -0.00135 1.90545 A32 1.92764 -0.00036 0.00038 0.01030 0.01069 1.93834 A33 1.95218 0.00041 0.00252 0.00175 0.00430 1.95648 A34 1.86086 0.00091 0.00054 -0.00041 0.00015 1.86101 A35 1.93853 -0.00024 -0.00096 0.00191 0.00090 1.93943 A36 1.77880 -0.00089 0.00223 -0.00448 -0.00250 1.77630 A37 1.95604 0.00022 -0.00176 -0.00068 -0.00235 1.95370 A38 1.97014 -0.00041 -0.00219 0.00149 -0.00059 1.96954 A39 1.76771 -0.00020 0.00133 0.00198 0.00304 1.77075 A40 1.98108 0.00014 -0.00164 -0.00393 -0.00545 1.97563 A41 1.91095 -0.00002 0.00132 0.00344 0.00480 1.91575 A42 1.95154 0.00114 0.00211 0.00023 0.00243 1.95397 A43 1.94330 -0.00109 -0.00155 -0.00018 -0.00166 1.94163 A44 1.90637 -0.00003 -0.00142 -0.00126 -0.00273 1.90364 A45 1.98859 -0.00147 0.00051 -0.00128 -0.00091 1.98769 A46 2.09179 0.00158 0.00114 0.00057 0.00158 2.09337 A47 2.20279 -0.00011 -0.00166 0.00067 -0.00079 2.20200 A48 2.24899 -0.00182 -0.00158 0.00395 0.00212 2.25112 A49 1.87168 0.00058 0.00090 -0.00132 -0.00035 1.87133 A50 2.16224 0.00125 0.00083 -0.00253 -0.00159 2.16065 A51 2.11584 -0.00002 0.00074 -0.00061 0.00017 2.11601 A52 2.17683 0.00060 -0.00032 0.00025 -0.00003 2.17681 A53 1.99049 -0.00057 -0.00041 0.00029 -0.00024 1.99025 A54 1.91708 -0.00054 -0.00103 0.00062 -0.00045 1.91663 A55 2.27611 0.00144 0.00227 -0.00075 0.00141 2.27752 A56 2.08866 -0.00087 -0.00077 0.00069 -0.00015 2.08850 A57 1.97519 -0.00094 -0.00169 0.00082 -0.00080 1.97439 A58 2.10593 0.00051 0.00018 0.00027 0.00036 2.10629 A59 2.20166 0.00042 0.00154 -0.00069 0.00075 2.20241 D1 2.91770 -0.00026 -0.00863 -0.04480 -0.05345 2.86425 D2 0.84381 -0.00025 -0.00576 -0.04912 -0.05488 0.78894 D3 -1.25050 -0.00022 -0.00740 -0.04941 -0.05679 -1.30729 D4 -1.20848 0.00006 0.01416 0.02696 0.04099 -1.16749 D5 -3.13887 0.00042 0.01008 0.03162 0.04183 -3.09704 D6 0.99137 0.00047 0.01302 0.02889 0.04191 1.03327 D7 -2.57307 0.00122 0.00557 0.04408 0.04969 -2.52338 D8 -0.40849 0.00062 0.00041 0.04979 0.05027 -0.35822 D9 1.67238 0.00077 0.00573 0.04352 0.04924 1.72162 D10 2.12694 -0.00062 0.00921 -0.06882 -0.05966 2.06729 D11 -0.00972 -0.00082 0.00678 -0.06000 -0.05335 -0.06307 D12 -2.07483 -0.00067 0.00541 -0.06965 -0.06428 -2.13911 D13 0.52986 0.00062 0.00944 0.05358 0.06265 0.59251 D14 -2.61519 0.00039 0.00736 0.04302 0.04997 -2.56522 D15 2.97002 -0.00062 0.00076 -0.01162 -0.01045 2.95957 D16 -0.17503 -0.00084 -0.00132 -0.02218 -0.02313 -0.19816 D17 0.57702 0.00022 0.02482 0.01242 0.03713 0.61415 D18 -1.47006 0.00134 0.02771 0.00666 0.03441 -1.43565 D19 2.64895 -0.00004 0.02284 0.01268 0.03550 2.68445 D20 -2.77099 0.00076 0.04460 0.04807 0.09262 -2.67836 D21 1.46512 0.00187 0.04749 0.04231 0.08990 1.55502 D22 -0.69906 0.00050 0.04263 0.04833 0.09100 -0.60807 D23 -0.15178 0.00147 0.01636 0.01791 0.03400 -0.11777 D24 2.96539 0.00176 0.02214 0.02256 0.04437 3.00976 D25 -3.11990 0.00034 -0.00104 -0.01233 -0.01334 -3.13324 D26 -0.00273 0.00063 0.00473 -0.00768 -0.00297 -0.00571 D27 -2.97752 -0.00010 -0.01961 -0.01671 -0.03664 -3.01416 D28 0.19288 -0.00000 -0.02046 -0.03074 -0.05143 0.14146 D29 -0.00104 -0.00061 -0.00468 0.01178 0.00714 0.00610 D30 -3.11382 -0.00052 -0.00553 -0.00224 -0.00765 -3.12147 D31 3.01278 0.00036 0.00641 0.00114 0.00761 3.02039 D32 -0.12509 0.00060 0.00865 0.01249 0.02122 -0.10388 D33 0.46120 -0.00165 -0.02719 -0.03289 -0.06001 0.40118 D34 -2.67668 -0.00141 -0.02496 -0.02155 -0.04641 -2.72309 D35 -3.05836 -0.00021 -0.00405 -0.01580 -0.02003 -3.07839 D36 0.11133 -0.00052 -0.01068 -0.02119 -0.03197 0.07936 D37 -0.50203 0.00185 0.02843 0.01336 0.04212 -0.45991 D38 2.66766 0.00154 0.02179 0.00798 0.03018 2.69784 D39 -3.04779 0.00005 -0.00300 0.01275 0.00984 -3.03796 D40 0.08988 -0.00021 -0.00536 0.00079 -0.00452 0.08536 D41 3.11744 0.00013 0.00119 0.00467 0.00588 3.12333 D42 -0.03034 -0.00018 0.00312 -0.00642 -0.00330 -0.03364 D43 -0.00597 0.00010 0.00065 0.00525 0.00590 -0.00007 D44 -3.09068 -0.00037 -0.00842 -0.00663 -0.01514 -3.10583 D45 0.00429 0.00032 0.00254 -0.01057 -0.00806 -0.00377 D46 3.11518 0.00022 0.00341 0.00439 0.00769 3.12287 D47 0.78800 -0.00007 0.03714 0.00168 0.03894 0.82694 D48 2.86035 -0.00055 0.03978 -0.00860 0.03109 2.89143 D49 -1.27553 0.00029 0.04080 0.00216 0.04293 -1.23260 D50 2.89385 0.00037 0.03773 0.00392 0.04177 2.93562 D51 -1.31700 -0.00012 0.04038 -0.00636 0.03392 -1.28307 D52 0.83031 0.00072 0.04139 0.00440 0.04577 0.87608 D53 -1.33690 0.00041 0.03666 0.01148 0.04826 -1.28864 D54 0.73544 -0.00007 0.03931 0.00120 0.04041 0.77586 D55 2.88275 0.00077 0.04032 0.01195 0.05226 2.93501 D56 0.65706 -0.00043 -0.00784 -0.01902 -0.02686 0.63020 D57 2.75147 0.00087 -0.00528 -0.01942 -0.02473 2.72674 D58 -1.39655 0.00092 -0.00729 -0.02123 -0.02850 -1.42506 D59 2.73517 -0.00326 -0.01666 -0.00844 -0.02511 2.71006 D60 -1.45361 -0.00195 -0.01411 -0.00884 -0.02297 -1.47658 D61 0.68155 -0.00191 -0.01611 -0.01065 -0.02675 0.65481 D62 -1.41715 -0.00091 -0.01141 -0.01374 -0.02511 -1.44226 D63 0.67726 0.00039 -0.00886 -0.01413 -0.02298 0.65428 D64 2.81242 0.00044 -0.01086 -0.01594 -0.02676 2.78567 D65 -1.56123 -0.00040 -0.01418 0.04788 0.03371 -1.52752 D66 0.42062 0.00035 -0.01138 0.04575 0.03430 0.45492 D67 2.53171 -0.00057 -0.01351 0.04450 0.03097 2.56268 D68 2.60600 0.00143 -0.01340 0.05600 0.04262 2.64862 D69 -1.69533 0.00218 -0.01060 0.05387 0.04321 -1.65212 D70 0.41576 0.00126 -0.01273 0.05262 0.03988 0.45564 D71 0.47042 -0.00007 -0.01352 0.05103 0.03748 0.50789 D72 2.45227 0.00067 -0.01072 0.04890 0.03807 2.49033 D73 -1.71982 -0.00024 -0.01285 0.04764 0.03473 -1.68509 D74 1.41009 0.00081 0.01636 -0.01835 -0.00197 1.40812 D75 -0.70518 0.00023 0.01651 -0.01501 0.00151 -0.70367 D76 -2.84313 0.00023 0.01795 -0.01341 0.00450 -2.83864 D77 -0.63868 0.00039 0.01237 -0.01815 -0.00571 -0.64439 D78 -2.75395 -0.00019 0.01251 -0.01480 -0.00223 -2.75619 D79 1.39128 -0.00019 0.01395 -0.01321 0.00076 1.39204 D80 -2.73995 0.00088 0.01418 -0.01533 -0.00110 -2.74105 D81 1.42797 0.00029 0.01432 -0.01198 0.00237 1.43034 D82 -0.70998 0.00030 0.01576 -0.01039 0.00536 -0.70462 D83 0.00547 -0.00048 -0.00352 0.00183 -0.00167 0.00380 D84 3.09722 0.00002 0.00456 0.01219 0.01681 3.11403 D85 3.12415 -0.00026 0.00184 0.00631 0.00809 3.13224 D86 -0.06728 0.00024 0.00992 0.01667 0.02657 -0.04071 D87 -0.04807 0.00033 0.00648 -0.00047 0.00607 -0.04200 D88 -3.12808 -0.00020 -0.00334 -0.01333 -0.01671 3.13839 D89 3.09996 0.00065 0.00446 0.01107 0.01563 3.11559 D90 0.01995 0.00012 -0.00536 -0.00179 -0.00716 0.01279 Item Value Threshold Converged? Maximum Force 0.006650 0.002500 NO RMS Force 0.001113 0.001667 YES Maximum Displacement 0.308754 0.010000 NO RMS Displacement 0.066911 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.845817 0.000000 3 O 2.700821 3.104453 0.000000 4 O 7.251274 8.854177 6.434484 0.000000 5 N 3.739807 7.592093 4.803988 4.611413 0.000000 6 N 4.468562 4.334876 2.329535 4.599864 4.794492 7 N 3.187875 5.628072 2.871307 4.095409 2.326199 8 N 5.294099 7.906361 5.192687 2.297654 2.315963 9 N 6.390752 6.390806 4.541564 3.065102 5.451092 10 C 1.426016 3.756097 2.432762 7.563589 4.570184 11 C 3.961490 2.911102 1.426519 6.012063 5.408508 12 C 2.394123 2.463913 1.435658 7.574232 5.374020 13 C 3.768785 1.422646 2.384983 7.950417 6.359165 14 C 4.248549 2.366814 2.351631 6.708652 5.912163 15 C 4.012329 7.011811 4.227458 3.474296 1.379629 16 C 4.188199 5.364163 2.865112 3.597490 3.558553 17 C 6.038619 7.790727 5.278125 1.220295 3.633528 18 C 5.499574 6.491437 4.173641 2.386421 4.091791 19 C 5.854061 5.177767 3.634952 4.273391 5.734838 20 H 0.969106 5.618172 3.656802 7.693889 3.724551 21 H 4.934607 0.969938 3.591399 9.653212 8.031128 22 H 3.092211 7.185098 4.594969 5.433124 1.011403 23 H 4.679606 8.567852 5.802709 4.614457 1.012051 24 H 2.231245 5.179266 2.286875 5.051820 2.518662 25 H 2.094122 3.941242 3.358694 8.626204 5.425428 26 H 2.086608 4.078243 2.811501 7.030341 4.231920 27 H 4.766845 2.783529 2.075908 6.604283 6.362037 28 H 2.725348 2.560770 2.053164 8.429599 6.076781 29 H 4.021739 2.088538 3.294478 8.517546 6.654083 30 H 5.334742 2.503693 3.300287 7.104469 6.857961 31 H 4.108902 3.315301 2.779910 6.206519 5.289819 32 H 6.536295 5.022201 4.070519 5.195178 6.775859 6 7 8 9 10 6 N 0.000000 7 N 2.485522 0.000000 8 N 4.087157 2.399696 0.000000 9 N 2.252679 3.582934 3.764376 0.000000 10 C 4.233252 3.519451 5.798841 6.312547 0.000000 11 C 1.449814 3.154737 5.226054 3.635464 3.426253 12 C 3.520548 3.745891 6.144494 5.760414 1.527414 13 C 3.686094 4.508227 6.802544 5.815890 2.554678 14 C 2.526967 3.801050 5.864205 4.450780 3.245139 15 C 3.657702 1.395819 1.294960 4.082256 4.581165 16 C 1.373066 1.380948 2.729427 2.259390 4.249969 17 C 3.606630 2.876049 1.414245 2.592719 6.351573 18 C 2.213694 2.432719 2.419865 1.384440 5.603061 19 C 1.394548 3.550673 4.493216 1.304283 5.606929 20 H 5.311320 3.730289 5.591036 7.131492 1.960267 21 H 5.149785 6.220132 8.565451 7.270781 3.865022 22 H 4.958942 2.511883 3.152989 5.945760 3.880127 23 H 5.623775 3.206061 2.425280 5.990704 5.509135 24 H 2.788553 1.020288 3.265010 4.323669 2.747529 25 H 5.258279 4.591553 6.816172 7.366302 1.100282 26 H 4.031523 3.170602 5.303179 5.932617 1.101082 27 H 2.059876 4.109680 6.059506 3.929104 4.251145 28 H 4.315941 4.594395 6.980267 6.559039 2.153562 29 H 4.533035 5.027877 7.262450 6.575640 2.626599 30 H 3.031659 4.691769 6.563282 4.605666 4.284364 31 H 2.655059 3.338789 5.252182 4.347347 3.130761 32 H 2.158444 4.541881 5.572517 2.131203 6.160887 11 12 13 14 15 11 C 0.000000 12 C 2.351339 0.000000 13 C 2.371247 1.546491 0.000000 14 C 1.535274 2.385347 1.527739 0.000000 15 C 4.520696 5.049821 5.849224 5.122064 0.000000 16 C 2.546731 4.005495 4.452053 3.393488 2.326669 17 C 4.962359 6.389391 6.837960 5.676476 2.373189 18 C 3.631251 5.354139 5.664680 4.429137 2.715887 19 C 2.534270 4.816945 4.753543 3.427187 4.447984 20 H 4.870552 3.224814 4.493074 5.022067 4.297856 21 H 3.703003 2.688367 1.962403 3.223022 7.586392 22 H 5.322779 4.900533 5.893740 5.635854 2.047420 23 H 6.342380 6.369741 7.312720 6.810347 1.996577 24 H 3.017754 3.037586 4.073493 3.706061 2.094410 25 H 4.317401 2.144233 2.889720 3.918919 5.582176 26 H 3.441083 2.170759 2.692288 2.986106 4.156281 27 H 1.096483 2.932062 2.802655 2.178984 5.441070 28 H 3.085187 1.097239 2.194313 3.285579 5.858430 29 H 3.347818 2.207497 1.100079 2.202094 6.274792 30 H 2.206722 3.350847 2.184797 1.091835 5.965820 31 H 2.166235 2.793201 2.178309 1.094857 4.528705 32 H 2.813279 5.161888 4.885937 3.605250 5.512555 16 17 18 19 20 16 C 0.000000 17 C 2.462016 0.000000 18 C 1.376887 1.470341 0.000000 19 C 2.191648 3.581744 2.135348 0.000000 20 H 4.885481 6.503777 6.137168 6.686818 0.000000 21 H 6.104276 8.553790 7.297375 6.066362 5.634590 22 H 3.869182 4.391383 4.638188 6.052236 2.916053 23 H 4.317486 3.838700 4.606717 6.441340 4.552125 24 H 2.082268 3.836044 3.309366 4.050161 2.863159 25 H 5.337776 7.418310 6.684761 6.611603 2.260531 26 H 3.906119 5.850027 5.173265 5.343166 2.430307 27 H 3.345857 5.643601 4.235107 2.674639 5.712772 28 H 4.865764 7.246053 6.205104 5.558752 3.502653 29 H 5.136011 7.405729 6.335938 5.597672 4.556157 30 H 4.060597 6.185435 4.870256 3.527968 6.101767 31 H 3.107819 5.173525 4.099264 3.585552 4.753795 32 H 3.221229 4.611494 3.193479 1.082979 7.416485 21 22 23 24 25 21 H 0.000000 22 H 7.546448 0.000000 23 H 9.018495 1.703511 0.000000 24 H 5.647989 2.431228 3.516210 0.000000 25 H 3.809099 4.626767 6.313411 3.814883 0.000000 26 H 4.362155 3.529734 5.106860 2.669972 1.780846 27 H 3.576175 6.326237 7.295518 3.947929 5.040632 28 H 2.437709 5.593832 7.079977 3.774374 2.401034 29 H 2.338980 6.061769 7.560648 4.606736 2.629551 30 H 3.441415 6.630398 7.718334 4.714505 4.857308 31 H 4.079286 4.983809 6.120271 3.403331 3.851532 32 H 5.930811 7.046256 7.508496 4.930890 7.093405 26 27 28 29 30 26 H 0.000000 27 H 4.414911 0.000000 28 H 3.063878 3.362930 0.000000 29 H 2.582215 3.867429 2.803359 0.000000 30 H 3.989421 2.441230 4.121862 2.711057 0.000000 31 H 2.516757 3.058049 3.843236 2.454165 1.781003 32 H 5.968924 2.552459 5.801567 5.772248 3.425316 31 32 31 H 0.000000 32 H 3.999623 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.678472 2.703870 -0.572166 2 8 0 -4.237350 -1.355145 0.104945 3 8 0 -1.662592 0.028403 -0.941021 4 8 0 4.599576 -0.826669 0.265915 5 7 0 1.998438 2.975246 0.054607 6 7 0 0.075053 -1.399338 -0.333667 7 7 0 0.907775 0.922126 -0.025118 8 7 0 3.289812 1.060779 0.230260 9 7 0 2.049396 -2.471108 -0.166815 10 6 0 -2.441500 1.934352 0.354738 11 6 0 -1.365705 -1.239470 -0.358515 12 6 0 -2.814144 0.612222 -0.313171 13 6 0 -3.329339 -0.436008 0.700448 14 6 0 -2.055766 -1.219867 1.012797 15 6 0 2.120484 1.601784 0.100234 16 6 0 1.044241 -0.447925 -0.131678 17 6 0 3.486492 -0.337939 0.159587 18 6 0 2.248034 -1.108101 -0.027430 19 6 0 0.765353 -2.610968 -0.347991 20 1 0 -1.656009 3.621448 -0.261181 21 1 0 -5.044809 -0.878640 -0.143511 22 1 0 1.159961 3.374777 0.454942 23 1 0 2.856175 3.445500 0.314215 24 1 0 0.118877 1.385184 -0.477009 25 1 0 -3.370377 2.452702 0.636023 26 1 0 -1.864011 1.748637 1.273650 27 1 0 -1.770041 -2.044280 -0.983869 28 1 0 -3.558197 0.801592 -1.097045 29 1 0 -3.769915 0.035611 1.591314 30 1 0 -2.274752 -2.217625 1.398320 31 1 0 -1.428926 -0.686897 1.735104 32 1 0 0.240513 -3.544086 -0.511322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6540778 0.2814505 0.2065114 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1530.2049472685 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -963.510196468 A.U. after 13 cycles Convg = 0.3861D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002896972 RMS 0.000617171 Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00322 0.00451 0.00569 0.01248 0.01352 Eigenvalues --- 0.01526 0.01749 0.02037 0.02293 0.02363 Eigenvalues --- 0.02453 0.02658 0.02682 0.02952 0.02975 Eigenvalues --- 0.03050 0.03146 0.03391 0.03440 0.04330 Eigenvalues --- 0.04520 0.04836 0.05091 0.05368 0.05651 Eigenvalues --- 0.05874 0.06020 0.06115 0.06451 0.07011 Eigenvalues --- 0.07298 0.07884 0.08183 0.09724 0.11245 Eigenvalues --- 0.11855 0.13616 0.13952 0.15576 0.15851 Eigenvalues --- 0.15999 0.16018 0.16173 0.16343 0.16903 Eigenvalues --- 0.20628 0.20980 0.22313 0.23396 0.24060 Eigenvalues --- 0.24592 0.24986 0.25065 0.25208 0.25355 Eigenvalues --- 0.25455 0.27439 0.27638 0.29019 0.32537 Eigenvalues --- 0.33948 0.34113 0.34308 0.34507 0.34532 Eigenvalues --- 0.34551 0.34709 0.39152 0.39384 0.39790 Eigenvalues --- 0.40828 0.41762 0.44126 0.44416 0.45098 Eigenvalues --- 0.49718 0.51169 0.51293 0.51391 0.52307 Eigenvalues --- 0.55458 0.57222 0.58712 0.60725 0.61162 Eigenvalues --- 0.61568 0.62673 0.68215 0.71393 0.97071 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.725 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.37139 -0.37139 Cosine: 0.725 > 0.500 Length: 1.379 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.04805800 RMS(Int)= 0.00061391 Iteration 2 RMS(Cart)= 0.00116921 RMS(Int)= 0.00026298 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00026298 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69478 -0.00027 0.00065 -0.00043 0.00023 2.69500 R2 1.83135 0.00004 0.00003 -0.00019 -0.00016 1.83118 R3 2.68841 -0.00046 0.00016 -0.00169 -0.00153 2.68688 R4 1.83292 0.00008 0.00011 0.00026 0.00037 1.83329 R5 2.69573 -0.00126 -0.00039 -0.00035 -0.00081 2.69492 R6 2.71300 -0.00068 -0.00098 0.00064 -0.00043 2.71257 R7 2.30602 -0.00148 -0.00016 -0.00282 -0.00298 2.30304 R8 2.60712 0.00241 0.00270 0.01038 0.01308 2.62020 R9 1.91128 0.00014 0.00079 0.00227 0.00305 1.91433 R10 1.91250 0.00001 0.00082 0.00244 0.00326 1.91576 R11 2.73975 -0.00091 -0.00019 -0.00026 -0.00045 2.73930 R12 2.59472 -0.00025 -0.00047 0.00091 0.00050 2.59522 R13 2.63531 0.00022 -0.00010 0.00216 0.00210 2.63742 R14 2.63772 -0.00136 -0.00157 -0.00292 -0.00441 2.63331 R15 2.60961 -0.00069 -0.00088 -0.00393 -0.00477 2.60484 R16 1.92807 -0.00083 0.00004 -0.00030 -0.00026 1.92781 R17 2.44712 -0.00073 -0.00027 -0.00281 -0.00305 2.44407 R18 2.67254 0.00250 -0.00016 0.00755 0.00734 2.67988 R19 2.61621 0.00063 0.00029 0.00213 0.00235 2.61856 R20 2.46474 0.00051 0.00012 -0.00024 -0.00015 2.46458 R21 2.88639 0.00050 0.00049 0.00373 0.00422 2.89062 R22 2.07923 -0.00009 -0.00029 -0.00093 -0.00122 2.07801 R23 2.08074 0.00004 -0.00022 0.00025 0.00003 2.08077 R24 2.90125 0.00014 0.00060 0.00260 0.00325 2.90449 R25 2.07205 -0.00002 -0.00028 -0.00066 -0.00095 2.07111 R26 2.92244 0.00052 -0.00221 -0.00108 -0.00328 2.91916 R27 2.07348 -0.00004 0.00002 -0.00026 -0.00024 2.07324 R28 2.88701 0.00024 0.00052 0.00038 0.00099 2.88800 R29 2.07885 0.00001 0.00006 0.00017 0.00023 2.07908 R30 2.06327 0.00008 -0.00005 0.00038 0.00032 2.06359 R31 2.06898 -0.00015 -0.00000 -0.00111 -0.00112 2.06786 R32 2.60194 0.00032 0.00038 0.00192 0.00225 2.60419 R33 2.77854 -0.00065 0.00071 0.00044 0.00107 2.77961 R34 2.04653 -0.00032 -0.00000 0.00027 0.00027 2.04680 A1 1.89100 0.00019 0.00131 0.00369 0.00500 1.89600 A2 1.89775 -0.00015 -0.00002 -0.00014 -0.00016 1.89759 A3 1.92814 -0.00003 0.00253 0.00056 0.00193 1.93007 A4 2.04149 -0.00046 -0.00783 -0.01293 -0.02185 2.01964 A5 1.95964 0.00000 -0.00615 -0.01088 -0.01817 1.94147 A6 2.00152 -0.00003 -0.00617 -0.01221 -0.02006 1.98147 A7 2.24922 -0.00290 -0.00160 0.00121 -0.00084 2.24837 A8 2.19881 0.00250 0.00353 0.00162 0.00474 2.20354 A9 1.82775 0.00042 0.00048 -0.00050 -0.00018 1.82758 A10 1.98685 0.00042 0.00174 0.00379 0.00486 1.99171 A11 2.08353 0.00005 0.00269 0.00354 0.00518 2.08871 A12 2.08576 -0.00016 0.00838 0.00952 0.01713 2.10289 A13 2.13383 0.00012 0.00016 0.00037 0.00052 2.13435 A14 1.83466 0.00008 0.00012 -0.00028 -0.00016 1.83449 A15 1.88958 0.00018 -0.00200 0.00049 -0.00151 1.88807 A16 1.94300 0.00032 0.00148 0.00121 0.00270 1.94570 A17 1.93140 -0.00037 -0.00240 -0.00004 -0.00244 1.92896 A18 1.88979 0.00028 0.00073 0.00017 0.00090 1.89069 A19 1.92505 -0.00033 0.00124 0.00145 0.00269 1.92774 A20 1.88481 -0.00007 0.00106 -0.00324 -0.00218 1.88262 A21 1.88791 -0.00189 0.00020 0.00151 0.00193 1.88983 A22 1.83365 0.00029 0.00084 0.00737 0.00774 1.84139 A23 1.92062 0.00066 -0.00079 -0.00200 -0.00268 1.91794 A24 2.01835 0.00058 -0.00032 -0.00185 -0.00202 2.01633 A25 1.87056 0.00084 0.00041 -0.00151 -0.00120 1.86935 A26 1.93162 -0.00051 -0.00039 -0.00339 -0.00370 1.92792 A27 1.92575 -0.00080 -0.00189 0.00332 0.00157 1.92731 A28 1.85273 0.00048 -0.00105 0.00139 -0.00010 1.85263 A29 1.87725 -0.00027 -0.00004 -0.00650 -0.00642 1.87083 A30 1.96209 -0.00034 -0.00048 -0.00342 -0.00368 1.95841 A31 1.90545 0.00071 -0.00050 -0.00167 -0.00228 1.90317 A32 1.93834 0.00019 0.00397 0.00683 0.01085 1.94918 A33 1.95648 0.00026 0.00160 0.00214 0.00376 1.96024 A34 1.86101 0.00068 0.00006 -0.00016 -0.00002 1.86100 A35 1.93943 -0.00020 0.00034 0.00108 0.00135 1.94078 A36 1.77630 -0.00083 -0.00093 -0.00093 -0.00218 1.77412 A37 1.95370 0.00029 -0.00087 -0.00019 -0.00092 1.95278 A38 1.96954 -0.00022 -0.00022 -0.00214 -0.00225 1.96729 A39 1.77075 0.00008 0.00113 0.00387 0.00458 1.77533 A40 1.97563 0.00003 -0.00203 -0.00244 -0.00428 1.97135 A41 1.91575 0.00000 0.00178 0.00223 0.00407 1.91982 A42 1.95397 0.00047 0.00090 -0.00009 0.00096 1.95493 A43 1.94163 -0.00062 -0.00062 -0.00173 -0.00227 1.93936 A44 1.90364 0.00001 -0.00101 -0.00152 -0.00260 1.90104 A45 1.98769 -0.00047 -0.00034 -0.00154 -0.00196 1.98573 A46 2.09337 0.00058 0.00059 0.00129 0.00179 2.09516 A47 2.20200 -0.00012 -0.00029 0.00020 0.00001 2.20201 A48 2.25112 -0.00045 0.00079 0.00122 0.00189 2.25300 A49 1.87133 0.00003 -0.00013 0.00011 0.00006 1.87138 A50 2.16065 0.00042 -0.00059 -0.00117 -0.00186 2.15880 A51 2.11601 -0.00011 0.00006 -0.00069 -0.00061 2.11541 A52 2.17681 0.00066 -0.00001 0.00429 0.00430 2.18111 A53 1.99025 -0.00055 -0.00009 -0.00334 -0.00358 1.98667 A54 1.91663 -0.00017 -0.00017 -0.00018 -0.00039 1.91624 A55 2.27752 0.00045 0.00052 -0.00135 -0.00089 2.27663 A56 2.08850 -0.00028 -0.00006 0.00202 0.00176 2.09026 A57 1.97439 -0.00035 -0.00030 0.00081 0.00056 1.97495 A58 2.10629 0.00019 0.00013 -0.00181 -0.00178 2.10451 A59 2.20241 0.00016 0.00028 0.00115 0.00132 2.20373 D1 2.86425 0.00030 -0.01985 -0.03894 -0.05880 2.80545 D2 0.78894 -0.00035 -0.02038 -0.04017 -0.06055 0.72839 D3 -1.30729 -0.00022 -0.02109 -0.03686 -0.05794 -1.36524 D4 -1.16749 -0.00010 0.01523 0.02865 0.04371 -1.12378 D5 -3.09704 0.00039 0.01553 0.02882 0.04451 -3.05253 D6 1.03327 0.00033 0.01556 0.03090 0.04647 1.07974 D7 -2.52338 0.00058 0.01845 0.04052 0.05897 -2.46441 D8 -0.35822 0.00040 0.01867 0.04341 0.06214 -0.29608 D9 1.72162 0.00030 0.01829 0.04257 0.06078 1.78240 D10 2.06729 -0.00114 -0.02216 -0.04112 -0.06332 2.00397 D11 -0.06307 -0.00056 -0.01982 -0.03975 -0.05970 -0.12277 D12 -2.13911 -0.00090 -0.02387 -0.04515 -0.06902 -2.20813 D13 0.59251 0.00028 0.02327 0.03263 0.05534 0.64785 D14 -2.56522 0.00018 0.01856 0.02950 0.04746 -2.51776 D15 2.95957 -0.00028 -0.00388 -0.01337 -0.01665 2.94292 D16 -0.19816 -0.00038 -0.00859 -0.01650 -0.02453 -0.22269 D17 0.61415 -0.00082 0.01379 -0.02072 -0.00715 0.60700 D18 -1.43565 -0.00020 0.01278 -0.03002 -0.01710 -1.45275 D19 2.68445 -0.00059 0.01318 -0.02310 -0.00994 2.67451 D20 -2.67836 -0.00053 0.03440 0.00288 0.03713 -2.64124 D21 1.55502 0.00009 0.03339 -0.00642 0.02717 1.58219 D22 -0.60807 -0.00031 0.03380 0.00050 0.03434 -0.57373 D23 -0.11777 0.00002 0.01263 -0.00061 0.01188 -0.10589 D24 3.00976 0.00035 0.01648 0.01209 0.02839 3.03815 D25 -3.13324 -0.00043 -0.00495 -0.02045 -0.02538 3.12457 D26 -0.00571 -0.00011 -0.00110 -0.00776 -0.00887 -0.01458 D27 -3.01416 0.00015 -0.01361 -0.01284 -0.02660 -3.04076 D28 0.14146 -0.00003 -0.01910 -0.02346 -0.04266 0.09880 D29 0.00610 0.00008 0.00265 0.00622 0.00888 0.01498 D30 -3.12147 -0.00011 -0.00284 -0.00440 -0.00718 -3.12864 D31 3.02039 0.00013 0.00283 0.01522 0.01810 3.03849 D32 -0.10388 0.00023 0.00788 0.01857 0.02653 -0.07735 D33 0.40118 -0.00043 -0.02229 -0.01942 -0.04157 0.35961 D34 -2.72309 -0.00033 -0.01724 -0.01607 -0.03314 -2.75623 D35 -3.07839 -0.00012 -0.00744 -0.02037 -0.02796 -3.10635 D36 0.07936 -0.00049 -0.01187 -0.03497 -0.04693 0.03243 D37 -0.45991 0.00051 0.01564 0.01237 0.02832 -0.43159 D38 2.69784 0.00014 0.01121 -0.00224 0.00935 2.70719 D39 -3.03796 0.00015 0.00365 0.00302 0.00682 -3.03114 D40 0.08536 0.00003 -0.00168 -0.00053 -0.00213 0.08323 D41 3.12333 -0.00042 0.00218 -0.02094 -0.01874 3.10459 D42 -0.03364 -0.00006 -0.00123 -0.00307 -0.00432 -0.03796 D43 -0.00007 -0.00005 0.00219 -0.00320 -0.00102 -0.00109 D44 -3.10583 -0.00017 -0.00562 -0.01973 -0.02541 -3.13123 D45 -0.00377 -0.00001 -0.00299 -0.00193 -0.00493 -0.00870 D46 3.12287 0.00018 0.00286 0.00936 0.01219 3.13506 D47 0.82694 -0.00074 0.01446 -0.03023 -0.01560 0.81134 D48 2.89143 -0.00089 0.01155 -0.02845 -0.01705 2.87439 D49 -1.23260 -0.00036 0.01594 -0.02326 -0.00733 -1.23993 D50 2.93562 -0.00009 0.01551 -0.02838 -0.01271 2.92291 D51 -1.28307 -0.00024 0.01260 -0.02661 -0.01415 -1.29723 D52 0.87608 0.00029 0.01700 -0.02141 -0.00444 0.87164 D53 -1.28864 -0.00020 0.01792 -0.03137 -0.01328 -1.30192 D54 0.77586 -0.00034 0.01501 -0.02959 -0.01472 0.76113 D55 2.93501 0.00018 0.01941 -0.02440 -0.00501 2.93000 D56 0.63020 0.00002 -0.00998 -0.02872 -0.03878 0.59142 D57 2.72674 0.00065 -0.00918 -0.02764 -0.03691 2.68982 D58 -1.42506 0.00068 -0.01059 -0.02966 -0.04027 -1.46532 D59 2.71006 -0.00181 -0.00932 -0.02274 -0.03211 2.67796 D60 -1.47658 -0.00118 -0.00853 -0.02166 -0.03024 -1.50682 D61 0.65481 -0.00114 -0.00993 -0.02368 -0.03359 0.62121 D62 -1.44226 -0.00066 -0.00933 -0.02886 -0.03816 -1.48042 D63 0.65428 -0.00004 -0.00854 -0.02778 -0.03629 0.61799 D64 2.78567 0.00000 -0.00994 -0.02980 -0.03964 2.74602 D65 -1.52752 -0.00010 0.01252 0.01918 0.03175 -1.49577 D66 0.45492 0.00035 0.01274 0.01937 0.03209 0.48701 D67 2.56268 -0.00027 0.01150 0.01619 0.02771 2.59039 D68 2.64862 0.00076 0.01583 0.01618 0.03203 2.68065 D69 -1.65212 0.00121 0.01605 0.01637 0.03236 -1.61976 D70 0.45564 0.00059 0.01481 0.01320 0.02798 0.48363 D71 0.50789 -0.00005 0.01392 0.01578 0.02967 0.53756 D72 2.49033 0.00040 0.01414 0.01597 0.03000 2.52034 D73 -1.68509 -0.00022 0.01290 0.01280 0.02562 -1.65946 D74 1.40812 0.00031 -0.00073 0.00838 0.00771 1.41583 D75 -0.70367 0.00000 0.00056 0.00902 0.00959 -0.69409 D76 -2.83864 0.00010 0.00167 0.01230 0.01390 -2.82473 D77 -0.64439 0.00013 -0.00212 0.00647 0.00450 -0.63989 D78 -2.75619 -0.00018 -0.00083 0.00710 0.00638 -2.74981 D79 1.39204 -0.00009 0.00028 0.01039 0.01069 1.40273 D80 -2.74105 0.00040 -0.00041 0.00830 0.00800 -2.73305 D81 1.43034 0.00009 0.00088 0.00894 0.00987 1.44021 D82 -0.70462 0.00019 0.00199 0.01222 0.01419 -0.69043 D83 0.00380 0.00010 -0.00062 0.00708 0.00647 0.01027 D84 3.11403 0.00022 0.00624 0.02147 0.02780 -3.14136 D85 3.13224 0.00039 0.00300 0.01897 0.02190 -3.12904 D86 -0.04071 0.00051 0.00987 0.03336 0.04323 0.00252 D87 -0.04200 0.00029 0.00226 0.02393 0.02623 -0.01576 D88 3.13839 0.00016 -0.00621 0.00608 -0.00016 3.13823 D89 3.11559 -0.00008 0.00580 0.00539 0.01123 3.12683 D90 0.01279 -0.00021 -0.00266 -0.01246 -0.01516 -0.00236 Item Value Threshold Converged? Maximum Force 0.002897 0.002500 NO RMS Force 0.000617 0.001667 YES Maximum Displacement 0.245840 0.010000 NO RMS Displacement 0.048603 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.850629 0.000000 3 O 2.695160 3.086855 0.000000 4 O 7.080547 8.867110 6.433674 0.000000 5 N 3.555918 7.552303 4.808598 4.618075 0.000000 6 N 4.377248 4.347665 2.330621 4.603027 4.799508 7 N 3.023608 5.610205 2.872112 4.093631 2.328548 8 N 5.111542 7.891086 5.193725 2.299387 2.321839 9 N 6.265498 6.424563 4.536659 3.068782 5.458226 10 C 1.426135 3.763349 2.435766 7.443574 4.434963 11 C 3.920668 2.922052 1.426093 6.015498 5.408380 12 C 2.394753 2.464892 1.435432 7.533571 5.305999 13 C 3.763645 1.421836 2.383301 7.942198 6.315086 14 C 4.217487 2.366591 2.359636 6.722465 5.909334 15 C 3.829584 6.986698 4.229669 3.474163 1.386552 16 C 4.050247 5.363798 2.864260 3.600047 3.563336 17 C 5.871568 7.795919 5.279398 1.218718 3.643305 18 C 5.351462 6.506146 4.170442 2.388227 4.097798 19 C 5.758058 5.215526 3.631143 4.276627 5.740842 20 H 0.969020 5.620842 3.656500 7.522801 3.521683 21 H 4.934238 0.970135 3.546003 9.639850 7.955736 22 H 2.933745 7.131506 4.605925 5.422576 1.013019 23 H 4.502979 8.521010 5.805390 4.609201 1.013775 24 H 2.066214 5.147106 2.293882 5.057545 2.515848 25 H 2.095611 3.964312 3.359758 8.495931 5.250798 26 H 2.085000 4.075831 2.823216 6.905184 4.130515 27 H 4.754505 2.819316 2.073259 6.603599 6.364613 28 H 2.727491 2.581728 2.048171 8.393150 5.981640 29 H 4.021833 2.088869 3.298994 8.496982 6.594892 30 H 5.305291 2.501335 3.298537 7.144403 6.869524 31 H 4.075913 3.311630 2.811298 6.215266 5.303981 32 H 6.462060 5.071905 4.066215 5.199796 6.781858 6 7 8 9 10 6 N 0.000000 7 N 2.484598 0.000000 8 N 4.088018 2.396177 0.000000 9 N 2.253970 3.581615 3.766994 0.000000 10 C 4.164745 3.404561 5.663911 6.229595 0.000000 11 C 1.449577 3.153893 5.224809 3.639083 3.398255 12 C 3.503377 3.693396 6.087518 5.742483 1.529649 13 C 3.682796 4.485480 6.772581 5.827402 2.551937 14 C 2.526633 3.810086 5.864528 4.470641 3.219583 15 C 3.657943 1.393486 1.293345 4.083022 4.448119 16 C 1.373329 1.378424 2.729787 2.261076 4.148767 17 C 3.609099 2.875806 1.418132 2.593826 6.232285 18 C 2.214914 2.430337 2.420758 1.385684 5.500477 19 C 1.395660 3.549490 4.494832 1.304202 5.543965 20 H 5.232720 3.584638 5.405464 7.015475 1.963650 21 H 5.142560 6.172565 8.520283 7.283981 3.873129 22 H 4.952004 2.510992 3.140717 5.938282 3.747681 23 H 5.619212 3.200539 2.418489 5.986824 5.367594 24 H 2.799065 1.020152 3.267428 4.331864 2.630711 25 H 5.198883 4.468650 6.660903 7.291277 1.099636 26 H 3.946133 3.073520 5.173544 5.833436 1.101098 27 H 2.058413 4.106557 6.058478 3.923942 4.251786 28 H 4.320530 4.531728 6.916451 6.560358 2.153747 29 H 4.521825 4.998916 7.217425 6.580269 2.627578 30 H 3.041229 4.714136 6.584205 4.648588 4.263090 31 H 2.647941 3.366662 5.256042 4.356332 3.099571 32 H 2.158490 4.540430 5.574731 2.131956 6.114760 11 12 13 14 15 11 C 0.000000 12 C 2.352380 0.000000 13 C 2.377417 1.544755 0.000000 14 C 1.536991 2.382283 1.528261 0.000000 15 C 4.518634 4.989313 5.814896 5.121409 0.000000 16 C 2.546239 3.967111 4.438325 3.399545 2.326272 17 C 4.964752 6.347029 6.824685 5.685991 2.375584 18 C 3.633449 5.320797 5.661734 4.444716 2.715389 19 C 2.538096 4.810074 4.769238 3.442883 4.448331 20 H 4.839922 3.220553 4.491197 5.004028 4.115299 21 H 3.696059 2.670686 1.961726 3.221815 7.530005 22 H 5.315231 4.832065 5.836581 5.615974 2.041500 23 H 6.334612 6.297492 7.258418 6.794264 1.992148 24 H 3.021576 2.977529 4.038382 3.706242 2.095249 25 H 4.300605 2.146378 2.894246 3.900904 5.427537 26 H 3.400540 2.174688 2.685972 2.948993 4.038544 27 H 1.095982 2.959133 2.826931 2.177446 5.439733 28 H 3.107839 1.097113 2.200476 3.295896 5.784711 29 H 3.351078 2.205392 1.100201 2.201069 6.227519 30 H 2.205389 3.347421 2.186068 1.092005 5.981784 31 H 2.170274 2.794096 2.176696 1.094266 4.539567 32 H 2.815744 5.167148 4.908353 3.614807 5.513037 16 17 18 19 20 16 C 0.000000 17 C 2.464785 0.000000 18 C 1.378080 1.470908 0.000000 19 C 2.192591 3.583101 2.136157 0.000000 20 H 4.762368 6.339145 5.998515 6.601144 0.000000 21 H 6.078698 8.532361 7.287342 6.086002 5.629857 22 H 3.861794 4.383572 4.629862 6.045087 2.734027 23 H 4.312210 3.835879 4.601375 6.437014 4.353352 24 H 2.089882 3.844270 3.315744 4.059427 2.724041 25 H 5.237812 7.289161 6.582497 6.561516 2.249589 26 H 3.799515 5.726239 5.062533 5.259593 2.453923 27 H 3.343002 5.642918 4.231358 2.670121 5.705238 28 H 4.835069 7.206769 6.180877 5.577712 3.482097 29 H 5.113909 7.379892 6.324524 5.606797 4.561058 30 H 4.082504 6.217726 4.908034 3.560569 6.085992 31 H 3.116943 5.180631 4.112327 3.587033 4.738759 32 H 3.221812 4.613551 3.194813 1.083120 7.350580 21 22 23 24 25 21 H 0.000000 22 H 7.462249 0.000000 23 H 8.938132 1.695268 0.000000 24 H 5.582199 2.430635 3.512117 0.000000 25 H 3.841368 4.446476 6.127609 3.687320 0.000000 26 H 4.369008 3.430093 4.990321 2.586415 1.778922 27 H 3.595823 6.324370 7.292222 3.955065 5.059479 28 H 2.426207 5.498324 6.983950 3.699404 2.399984 29 H 2.355650 5.985714 7.486917 4.563214 2.633607 30 H 3.446105 6.619891 7.716900 4.722786 4.846694 31 H 4.078083 4.978366 6.115007 3.423699 3.818978 32 H 5.967626 7.038457 7.504438 4.940369 7.065125 26 27 28 29 30 26 H 0.000000 27 H 4.393052 0.000000 28 H 3.065236 3.426489 0.000000 29 H 2.584493 3.888007 2.799347 0.000000 30 H 3.955451 2.426067 4.134634 2.714443 0.000000 31 H 2.471536 3.053597 3.849075 2.446382 1.779010 32 H 5.895580 2.547877 5.841928 5.788140 3.446621 31 32 31 H 0.000000 32 H 3.989113 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.515700 2.666037 -0.558248 2 8 0 -4.276619 -1.267135 0.102124 3 8 0 -1.676980 0.007199 -0.968683 4 8 0 4.578655 -0.841691 0.271711 5 7 0 1.977041 2.966639 0.037526 6 7 0 0.048812 -1.414615 -0.311506 7 7 0 0.892296 0.908237 -0.054362 8 7 0 3.266516 1.046261 0.238371 9 7 0 2.025369 -2.487694 -0.162831 10 6 0 -2.325026 1.939920 0.364577 11 6 0 -1.390450 -1.247303 -0.353973 12 6 0 -2.782688 0.648451 -0.315482 13 6 0 -3.338684 -0.378540 0.695669 14 6 0 -2.092978 -1.205261 1.012420 15 6 0 2.100653 1.586679 0.091900 16 6 0 1.021320 -0.462036 -0.130240 17 6 0 3.465599 -0.356104 0.168831 18 6 0 2.226551 -1.122968 -0.031797 19 6 0 0.739728 -2.627083 -0.332065 20 1 0 -1.474882 3.591205 -0.272946 21 1 0 -5.049967 -0.756947 -0.185630 22 1 0 1.145326 3.350844 0.469780 23 1 0 2.833251 3.423856 0.330096 24 1 0 0.098713 1.378292 -0.490234 25 1 0 -3.217550 2.512883 0.654943 26 1 0 -1.757115 1.712295 1.280045 27 1 0 -1.791878 -2.062872 -0.966245 28 1 0 -3.519334 0.893688 -1.090639 29 1 0 -3.761947 0.110193 1.585855 30 1 0 -2.345905 -2.197489 1.391876 31 1 0 -1.457919 -0.696753 1.744224 32 1 0 0.209954 -3.560803 -0.475785 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6583870 0.2849829 0.2089028 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1534.8538302744 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -963.510518197 A.U. after 12 cycles Convg = 0.6887D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003648507 RMS 0.000572155 Step number 15 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.84D-01 RLast= 3.03D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00327 0.00465 0.00590 0.01232 0.01346 Eigenvalues --- 0.01516 0.01686 0.02022 0.02292 0.02361 Eigenvalues --- 0.02438 0.02616 0.02731 0.02975 0.02995 Eigenvalues --- 0.03050 0.03169 0.03386 0.03480 0.04349 Eigenvalues --- 0.04820 0.04842 0.05134 0.05378 0.05670 Eigenvalues --- 0.05871 0.06017 0.06117 0.06494 0.07004 Eigenvalues --- 0.07289 0.07880 0.08188 0.09684 0.11245 Eigenvalues --- 0.11831 0.13840 0.14063 0.15597 0.15865 Eigenvalues --- 0.16000 0.16018 0.16118 0.16407 0.16958 Eigenvalues --- 0.20485 0.20983 0.22332 0.23432 0.24066 Eigenvalues --- 0.24560 0.25024 0.25073 0.25205 0.25323 Eigenvalues --- 0.25467 0.27468 0.27635 0.29021 0.33946 Eigenvalues --- 0.34113 0.34307 0.34505 0.34518 0.34535 Eigenvalues --- 0.34681 0.35014 0.39132 0.39393 0.39810 Eigenvalues --- 0.40878 0.41762 0.44267 0.45054 0.46154 Eigenvalues --- 0.49378 0.51174 0.51291 0.51394 0.53277 Eigenvalues --- 0.56550 0.58567 0.59784 0.60801 0.61200 Eigenvalues --- 0.62042 0.63440 0.68685 0.71433 0.97037 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.642 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.75965 0.24035 Cosine: 0.642 > 0.500 Length: 1.560 GDIIS step was calculated using 2 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01676112 RMS(Int)= 0.00005978 Iteration 2 RMS(Cart)= 0.00007933 RMS(Int)= 0.00004242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004242 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69500 0.00004 -0.00005 -0.00002 -0.00007 2.69493 R2 1.83118 -0.00003 0.00004 -0.00009 -0.00005 1.83113 R3 2.68688 -0.00031 0.00037 -0.00082 -0.00045 2.68643 R4 1.83329 0.00002 -0.00009 0.00010 0.00001 1.83330 R5 2.69492 0.00045 0.00019 -0.00080 -0.00059 2.69434 R6 2.71257 0.00076 0.00010 0.00055 0.00066 2.71323 R7 2.30304 0.00026 0.00072 -0.00051 0.00020 2.30325 R8 2.62020 0.00030 -0.00314 0.00281 -0.00034 2.61987 R9 1.91433 -0.00046 -0.00073 0.00017 -0.00057 1.91376 R10 1.91576 -0.00064 -0.00078 -0.00012 -0.00091 1.91485 R11 2.73930 0.00162 0.00011 0.00133 0.00144 2.74074 R12 2.59522 0.00174 -0.00012 0.00157 0.00144 2.59666 R13 2.63742 -0.00026 -0.00050 0.00012 -0.00038 2.63703 R14 2.63331 -0.00120 0.00106 -0.00228 -0.00124 2.63207 R15 2.60484 -0.00015 0.00115 -0.00128 -0.00014 2.60470 R16 1.92781 -0.00049 0.00006 -0.00091 -0.00085 1.92696 R17 2.44407 -0.00025 0.00073 -0.00066 0.00007 2.44413 R18 2.67988 0.00025 -0.00177 0.00239 0.00063 2.68051 R19 2.61856 -0.00106 -0.00057 -0.00049 -0.00104 2.61752 R20 2.46458 -0.00069 0.00004 -0.00050 -0.00046 2.46413 R21 2.89062 0.00017 -0.00102 0.00128 0.00026 2.89088 R22 2.07801 0.00001 0.00029 -0.00016 0.00013 2.07814 R23 2.08077 -0.00021 -0.00001 -0.00022 -0.00023 2.08055 R24 2.90449 0.00034 -0.00078 0.00092 0.00013 2.90463 R25 2.07111 0.00020 0.00023 0.00028 0.00051 2.07161 R26 2.91916 -0.00030 0.00079 -0.00009 0.00069 2.91986 R27 2.07324 -0.00008 0.00006 -0.00023 -0.00018 2.07307 R28 2.88800 0.00003 -0.00024 0.00032 0.00007 2.88807 R29 2.07908 0.00011 -0.00006 0.00024 0.00018 2.07926 R30 2.06359 -0.00005 -0.00008 0.00004 -0.00004 2.06355 R31 2.06786 0.00020 0.00027 0.00009 0.00036 2.06822 R32 2.60419 0.00071 -0.00054 0.00129 0.00076 2.60495 R33 2.77961 -0.00145 -0.00026 -0.00178 -0.00203 2.77758 R34 2.04680 -0.00040 -0.00006 -0.00054 -0.00061 2.04619 A1 1.89600 0.00052 -0.00120 0.00264 0.00144 1.89743 A2 1.89759 -0.00001 0.00004 -0.00013 -0.00009 1.89750 A3 1.93007 0.00058 -0.00046 0.00189 0.00163 1.93170 A4 2.01964 -0.00019 0.00525 -0.00281 0.00261 2.02225 A5 1.94147 0.00035 0.00437 -0.00040 0.00415 1.94562 A6 1.98147 0.00004 0.00482 -0.00174 0.00334 1.98481 A7 2.24837 0.00365 0.00020 0.00477 0.00503 2.25340 A8 2.20354 -0.00321 -0.00114 -0.00429 -0.00536 2.19818 A9 1.82758 -0.00045 0.00004 -0.00018 -0.00012 1.82745 A10 1.99171 0.00053 -0.00117 0.00245 0.00139 1.99311 A11 2.08871 -0.00062 -0.00125 0.00090 -0.00018 2.08853 A12 2.10289 0.00021 -0.00412 0.00479 0.00079 2.10368 A13 2.13435 -0.00052 -0.00013 -0.00096 -0.00108 2.13327 A14 1.83449 0.00016 0.00004 -0.00012 -0.00009 1.83440 A15 1.88807 0.00017 0.00036 0.00052 0.00088 1.88895 A16 1.94570 -0.00051 -0.00065 -0.00056 -0.00121 1.94449 A17 1.92896 0.00010 0.00059 -0.00075 -0.00017 1.92879 A18 1.89069 0.00041 -0.00022 0.00272 0.00251 1.89320 A19 1.92774 -0.00019 -0.00065 -0.00155 -0.00220 1.92554 A20 1.88262 0.00003 0.00052 -0.00034 0.00019 1.88281 A21 1.88983 0.00169 -0.00046 0.00261 0.00211 1.89194 A22 1.84139 -0.00074 -0.00186 -0.00037 -0.00214 1.83925 A23 1.91794 -0.00028 0.00064 -0.00007 0.00055 1.91849 A24 2.01633 -0.00024 0.00049 -0.00023 0.00023 2.01656 A25 1.86935 -0.00065 0.00029 -0.00103 -0.00073 1.86863 A26 1.92792 0.00026 0.00089 -0.00080 0.00008 1.92800 A27 1.92731 0.00050 -0.00038 0.00024 -0.00017 1.92715 A28 1.85263 -0.00047 0.00002 -0.00071 -0.00061 1.85202 A29 1.87083 0.00018 0.00154 -0.00060 0.00092 1.87175 A30 1.95841 0.00011 0.00088 -0.00065 0.00020 1.95861 A31 1.90317 -0.00031 0.00055 0.00049 0.00106 1.90423 A32 1.94918 0.00001 -0.00261 0.00120 -0.00142 1.94777 A33 1.96024 -0.00011 -0.00090 0.00056 -0.00035 1.95989 A34 1.86100 -0.00018 0.00000 0.00107 0.00106 1.86206 A35 1.94078 0.00003 -0.00032 0.00009 -0.00023 1.94056 A36 1.77412 0.00027 0.00052 -0.00009 0.00049 1.77461 A37 1.95278 -0.00011 0.00022 -0.00056 -0.00036 1.95242 A38 1.96729 0.00011 0.00054 -0.00103 -0.00051 1.96679 A39 1.77533 0.00037 -0.00110 0.00183 0.00080 1.77614 A40 1.97135 -0.00013 0.00103 -0.00109 -0.00009 1.97126 A41 1.91982 -0.00001 -0.00098 0.00156 0.00057 1.92039 A42 1.95493 -0.00060 -0.00023 -0.00231 -0.00257 1.95236 A43 1.93936 0.00034 0.00055 0.00076 0.00129 1.94065 A44 1.90104 0.00006 0.00062 -0.00055 0.00009 1.90114 A45 1.98573 -0.00003 0.00047 -0.00063 -0.00015 1.98558 A46 2.09516 -0.00029 -0.00043 0.00060 0.00018 2.09534 A47 2.20201 0.00032 -0.00000 0.00002 0.00000 2.20202 A48 2.25300 0.00172 -0.00045 0.00323 0.00280 2.25581 A49 1.87138 -0.00074 -0.00001 -0.00097 -0.00100 1.87039 A50 2.15880 -0.00098 0.00045 -0.00228 -0.00181 2.15699 A51 2.11541 -0.00024 0.00015 -0.00071 -0.00060 2.11481 A52 2.18111 0.00007 -0.00103 0.00099 -0.00009 2.18102 A53 1.98667 0.00017 0.00086 -0.00029 0.00057 1.98724 A54 1.91624 0.00042 0.00009 0.00062 0.00071 1.91695 A55 2.27663 -0.00089 0.00021 -0.00176 -0.00153 2.27509 A56 2.09026 0.00046 -0.00042 0.00120 0.00083 2.09109 A57 1.97495 0.00061 -0.00013 0.00067 0.00053 1.97547 A58 2.10451 -0.00014 0.00043 0.00002 0.00047 2.10498 A59 2.20373 -0.00048 -0.00032 -0.00070 -0.00099 2.20273 D1 2.80545 0.00010 0.01413 -0.00580 0.00833 2.81378 D2 0.72839 -0.00021 0.01455 -0.00913 0.00542 0.73381 D3 -1.36524 0.00003 0.01393 -0.00784 0.00609 -1.35915 D4 -1.12378 0.00022 -0.01051 0.01418 0.00370 -1.12008 D5 -3.05253 0.00005 -0.01070 0.01343 0.00270 -3.04983 D6 1.07974 0.00001 -0.01117 0.01394 0.00277 1.08251 D7 -2.46441 -0.00024 -0.01417 0.00655 -0.00762 -2.47203 D8 -0.29608 -0.00001 -0.01494 0.00752 -0.00742 -0.30350 D9 1.78240 -0.00026 -0.01461 0.00633 -0.00826 1.77414 D10 2.00397 0.00031 0.01522 -0.00691 0.00832 2.01229 D11 -0.12277 0.00018 0.01435 -0.00582 0.00855 -0.11422 D12 -2.20813 0.00032 0.01659 -0.00654 0.01005 -2.19808 D13 0.64785 -0.00005 -0.01330 0.00607 -0.00714 0.64071 D14 -2.51776 -0.00000 -0.01141 0.00549 -0.00583 -2.52359 D15 2.94292 0.00018 0.00400 0.00049 0.00440 2.94732 D16 -0.22269 0.00023 0.00590 -0.00009 0.00572 -0.21698 D17 0.60700 -0.00004 0.00172 -0.01333 -0.01158 0.59543 D18 -1.45275 -0.00016 0.00411 -0.01459 -0.01051 -1.46326 D19 2.67451 0.00017 0.00239 -0.01259 -0.01020 2.66431 D20 -2.64124 -0.00023 -0.00892 -0.00907 -0.01796 -2.65920 D21 1.58219 -0.00035 -0.00653 -0.01033 -0.01689 1.56530 D22 -0.57373 -0.00003 -0.00825 -0.00833 -0.01659 -0.59032 D23 -0.10589 -0.00014 -0.00286 0.00141 -0.00145 -0.10734 D24 3.03815 -0.00014 -0.00682 0.00606 -0.00077 3.03738 D25 3.12457 0.00022 0.00610 -0.00187 0.00423 3.12879 D26 -0.01458 0.00022 0.00213 0.00278 0.00491 -0.00967 D27 -3.04076 -0.00018 0.00639 -0.00168 0.00470 -3.03606 D28 0.09880 -0.00004 0.01025 -0.00472 0.00553 0.10432 D29 0.01498 -0.00008 -0.00214 0.00208 -0.00005 0.01493 D30 -3.12864 0.00007 0.00172 -0.00095 0.00077 -3.12787 D31 3.03849 0.00012 -0.00435 0.00622 0.00186 3.04035 D32 -0.07735 0.00008 -0.00638 0.00684 0.00045 -0.07690 D33 0.35961 -0.00020 0.00999 -0.01271 -0.00274 0.35687 D34 -2.75623 -0.00024 0.00797 -0.01209 -0.00415 -2.76038 D35 -3.10635 -0.00001 0.00672 -0.00381 0.00294 -3.10342 D36 0.03243 -0.00000 0.01128 -0.00914 0.00215 0.03458 D37 -0.43159 0.00007 -0.00681 0.01416 0.00730 -0.42429 D38 2.70719 0.00008 -0.00225 0.00883 0.00652 2.71371 D39 -3.03114 0.00004 -0.00164 0.00280 0.00114 -3.03000 D40 0.08323 0.00008 0.00051 0.00213 0.00262 0.08585 D41 3.10459 0.00038 0.00450 0.00263 0.00713 3.11172 D42 -0.03796 -0.00034 0.00104 -0.00853 -0.00748 -0.04544 D43 -0.00109 0.00022 0.00024 0.00758 0.00783 0.00675 D44 -3.13123 0.00020 0.00611 0.00183 0.00795 -3.12329 D45 -0.00870 -0.00009 0.00118 -0.00593 -0.00475 -0.01344 D46 3.13506 -0.00025 -0.00293 -0.00269 -0.00562 3.12944 D47 0.81134 0.00039 0.00375 0.00175 0.00548 0.81681 D48 2.87439 0.00021 0.00410 0.00060 0.00473 2.87911 D49 -1.23993 0.00007 0.00176 0.00205 0.00382 -1.23612 D50 2.92291 0.00011 0.00305 0.00296 0.00599 2.92890 D51 -1.29723 -0.00007 0.00340 0.00181 0.00524 -1.29199 D52 0.87164 -0.00021 0.00107 0.00326 0.00433 0.87597 D53 -1.30192 0.00028 0.00319 0.00329 0.00646 -1.29546 D54 0.76113 0.00010 0.00354 0.00214 0.00571 0.76684 D55 2.93000 -0.00004 0.00120 0.00359 0.00480 2.93480 D56 0.59142 -0.00010 0.00932 -0.00590 0.00344 0.59486 D57 2.68982 -0.00065 0.00887 -0.00807 0.00082 2.69065 D58 -1.46532 -0.00068 0.00968 -0.00839 0.00129 -1.46403 D59 2.67796 0.00135 0.00772 -0.00302 0.00471 2.68267 D60 -1.50682 0.00080 0.00727 -0.00518 0.00210 -1.50473 D61 0.62121 0.00077 0.00807 -0.00551 0.00256 0.62378 D62 -1.48042 0.00052 0.00917 -0.00519 0.00398 -1.47644 D63 0.61799 -0.00004 0.00872 -0.00736 0.00136 0.61935 D64 2.74602 -0.00006 0.00953 -0.00768 0.00183 2.74785 D65 -1.49577 -0.00006 -0.00763 0.00028 -0.00736 -1.50313 D66 0.48701 -0.00017 -0.00771 0.00170 -0.00601 0.48100 D67 2.59039 0.00007 -0.00666 0.00017 -0.00649 2.58390 D68 2.68065 -0.00044 -0.00770 0.00083 -0.00688 2.67377 D69 -1.61976 -0.00054 -0.00778 0.00224 -0.00553 -1.62528 D70 0.48363 -0.00030 -0.00673 0.00071 -0.00601 0.47762 D71 0.53756 -0.00012 -0.00713 -0.00023 -0.00736 0.53020 D72 2.52034 -0.00022 -0.00721 0.00119 -0.00601 2.51433 D73 -1.65946 0.00001 -0.00616 -0.00034 -0.00649 -1.66596 D74 1.41583 -0.00027 -0.00185 0.00306 0.00120 1.41703 D75 -0.69409 -0.00004 -0.00230 0.00438 0.00207 -0.69202 D76 -2.82473 0.00007 -0.00334 0.00618 0.00285 -2.82188 D77 -0.63989 -0.00020 -0.00108 0.00206 0.00095 -0.63894 D78 -2.74981 0.00003 -0.00153 0.00338 0.00183 -2.74798 D79 1.40273 0.00014 -0.00257 0.00518 0.00260 1.40533 D80 -2.73305 -0.00029 -0.00192 0.00327 0.00133 -2.73173 D81 1.44021 -0.00006 -0.00237 0.00458 0.00220 1.44242 D82 -0.69043 0.00005 -0.00341 0.00638 0.00298 -0.68745 D83 0.01027 -0.00027 -0.00156 -0.00649 -0.00804 0.00222 D84 -3.14136 -0.00027 -0.00668 -0.00147 -0.00816 3.13366 D85 -3.12904 -0.00029 -0.00526 -0.00216 -0.00742 -3.13646 D86 0.00252 -0.00028 -0.01039 0.00286 -0.00753 -0.00502 D87 -0.01576 -0.00028 -0.00630 0.00064 -0.00567 -0.02143 D88 3.13823 -0.00031 0.00004 -0.00558 -0.00554 3.13269 D89 3.12683 0.00047 -0.00270 0.01229 0.00960 3.13642 D90 -0.00236 0.00045 0.00364 0.00607 0.00972 0.00736 Item Value Threshold Converged? Maximum Force 0.003649 0.002500 NO RMS Force 0.000572 0.001667 YES Maximum Displacement 0.074221 0.010000 NO RMS Displacement 0.016758 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.850507 0.000000 3 O 2.698968 3.090647 0.000000 4 O 7.126467 8.873278 6.440780 0.000000 5 N 3.609466 7.581556 4.818754 4.618299 0.000000 6 N 4.396378 4.350373 2.332763 4.602185 4.801008 7 N 3.065545 5.633054 2.881735 4.092385 2.327735 8 N 5.161946 7.909958 5.203310 2.299393 2.321831 9 N 6.295917 6.419814 4.542504 3.065760 5.457755 10 C 1.426098 3.761916 2.436024 7.478319 4.487702 11 C 3.929812 2.924578 1.425781 6.017182 5.418026 12 C 2.395602 2.464719 1.435782 7.550997 5.339012 13 C 3.765320 1.421596 2.383327 7.953489 6.349092 14 C 4.224666 2.367370 2.357533 6.728708 5.933965 15 C 3.880259 7.010181 4.239515 3.473905 1.386374 16 C 4.081986 5.374110 2.869846 3.600063 3.563329 17 C 5.916162 7.805934 5.286096 1.218826 3.643073 18 C 5.387952 6.511300 4.176687 2.387291 4.097264 19 C 5.779590 5.208375 3.634627 4.273849 5.741087 20 H 0.968993 5.621330 3.659685 7.571616 3.584373 21 H 4.929241 0.970141 3.548582 9.647199 7.986761 22 H 2.976136 7.164309 4.612535 5.424291 1.012719 23 H 4.554009 8.551571 5.815817 4.613073 1.013295 24 H 2.109242 5.173486 2.305716 5.057180 2.514171 25 H 2.094785 3.961267 3.361909 8.532189 5.312115 26 H 2.084759 4.075433 2.818538 6.938890 4.182268 27 H 4.759752 2.820017 2.073587 6.600341 6.368944 28 H 2.727418 2.578151 2.049078 8.408423 6.015051 29 H 4.021073 2.088577 3.297580 8.511326 6.636700 30 H 5.311920 2.499318 3.296884 7.146520 6.892639 31 H 4.087453 3.312530 2.808993 6.227177 5.334961 32 H 6.478006 5.057599 4.068391 5.195745 6.782225 6 7 8 9 10 6 N 0.000000 7 N 2.486874 0.000000 8 N 4.089477 2.395622 0.000000 9 N 2.253987 3.581245 3.765912 0.000000 10 C 4.177371 3.445360 5.708188 6.246332 0.000000 11 C 1.450336 3.163765 5.231920 3.637771 3.403604 12 C 3.508875 3.720240 6.113533 5.748789 1.529788 13 C 3.685430 4.512077 6.796554 5.824072 2.552526 14 C 2.527514 3.831194 5.882323 4.463103 3.224251 15 C 3.659610 1.392832 1.293380 4.082322 4.495164 16 C 1.374093 1.378348 2.730792 2.261512 4.174637 17 C 3.608683 2.874491 1.418467 2.591429 6.268283 18 C 2.215034 2.429447 2.420577 1.385132 5.527034 19 C 1.395456 3.550268 4.494473 1.303959 5.553568 20 H 5.249689 3.624240 5.459681 7.044538 1.964557 21 H 5.144648 6.195426 8.540187 7.280272 3.868185 22 H 4.953700 2.510491 3.142746 5.937745 3.798891 23 H 5.622797 3.201403 2.421813 5.988742 5.420327 24 H 2.801713 1.019704 3.266890 4.333746 2.673521 25 H 5.210304 4.510555 6.709018 7.305703 1.099704 26 H 3.956441 3.113407 5.217993 5.846272 1.100977 27 H 2.058730 4.111827 6.060021 3.922362 4.253580 28 H 4.322777 4.555728 6.940715 6.564850 2.154579 29 H 4.524053 5.028903 7.246686 6.575321 2.626385 30 H 3.041061 4.733110 6.599477 4.635848 4.266744 31 H 2.650093 3.392976 5.280761 4.349624 3.108433 32 H 2.158322 4.541604 5.573893 2.130925 6.117742 11 12 13 14 15 11 C 0.000000 12 C 2.353737 0.000000 13 C 2.378281 1.545123 0.000000 14 C 1.537063 2.383074 1.528300 0.000000 15 C 4.527388 5.018160 5.843202 5.142818 0.000000 16 C 2.550671 3.982087 4.450870 3.409140 2.326709 17 C 4.967892 6.365907 6.839783 5.696623 2.375206 18 C 3.635502 5.334298 5.669853 4.449123 2.714866 19 C 2.535138 4.811635 4.762202 3.432243 4.448438 20 H 4.847679 3.222920 4.493141 5.009895 4.169122 21 H 3.697339 2.668666 1.961456 3.222261 7.554391 22 H 5.325400 4.864166 5.873810 5.643903 2.042719 23 H 6.345662 6.330734 7.294110 6.821372 1.994351 24 H 3.032516 3.008227 4.067730 3.727896 2.094185 25 H 4.305246 2.148411 2.894270 3.904069 5.478709 26 H 3.404061 2.173123 2.686570 2.953668 4.085749 27 H 1.096251 2.957182 2.825894 2.177767 5.443112 28 H 3.105703 1.097019 2.199717 3.294266 5.811962 29 H 3.351454 2.205534 1.100297 2.200818 6.261506 30 H 2.205370 3.346812 2.184265 1.091984 6.001086 31 H 2.170893 2.797312 2.177798 1.094455 4.567732 32 H 2.810715 5.163369 4.894045 3.597492 5.513102 16 17 18 19 20 16 C 0.000000 17 C 2.464777 0.000000 18 C 1.378480 1.469834 0.000000 19 C 2.192928 3.580995 2.135445 0.000000 20 H 4.792098 6.386000 6.034488 6.620707 0.000000 21 H 6.088706 8.543051 7.292930 6.079574 5.626364 22 H 3.861831 4.385351 4.629950 6.045429 2.786649 23 H 4.314683 3.839460 4.603764 6.439419 4.414209 24 H 2.089904 3.843157 3.315947 4.062000 2.760992 25 H 5.263379 7.326828 6.608588 6.568404 2.251204 26 H 3.823659 5.762376 5.087272 5.265708 2.452390 27 H 3.344173 5.640685 4.230213 2.668658 5.709901 28 H 4.846991 7.222799 6.191767 5.576925 3.486394 29 H 5.127612 7.398814 6.333754 5.597907 4.560485 30 H 4.090125 6.225283 4.909256 3.545474 6.091419 31 H 3.130254 5.197886 4.120557 3.576917 4.748268 32 H 3.222054 4.610626 3.193576 1.082799 7.364543 21 22 23 24 25 21 H 0.000000 22 H 7.496479 0.000000 23 H 8.970289 1.696470 0.000000 24 H 5.608780 2.426337 3.510736 0.000000 25 H 3.835193 4.508605 6.190170 3.730930 0.000000 26 H 4.365900 3.482651 5.043792 2.623123 1.779003 27 H 3.594759 6.330148 7.297578 3.961903 5.060342 28 H 2.421296 5.530779 7.017242 3.727978 2.404857 29 H 2.356207 6.032290 7.531413 4.595272 2.631770 30 H 3.444429 6.647896 7.743121 4.742360 4.848036 31 H 4.079013 5.012642 6.149404 3.448125 3.825978 32 H 5.954474 7.039147 7.506743 4.943627 7.064305 26 27 28 29 30 26 H 0.000000 27 H 4.394673 0.000000 28 H 3.064941 3.419006 0.000000 29 H 2.583619 3.887209 2.800824 0.000000 30 H 3.960628 2.426561 4.130430 2.713048 0.000000 31 H 2.480640 3.054634 3.851112 2.446483 1.779206 32 H 5.895165 2.546089 5.835592 5.771017 3.422505 31 32 31 H 0.000000 32 H 3.972279 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.551837 2.681045 -0.539079 2 8 0 -4.277435 -1.281862 0.088536 3 8 0 -1.677748 0.018358 -0.961776 4 8 0 4.583561 -0.852545 0.271589 5 7 0 2.000502 2.968356 0.032401 6 7 0 0.052480 -1.405974 -0.314185 7 7 0 0.907415 0.915222 -0.057914 8 7 0 3.281908 1.042558 0.232906 9 7 0 2.023871 -2.486302 -0.149962 10 6 0 -2.353752 1.938134 0.376766 11 6 0 -1.387743 -1.241254 -0.360007 12 6 0 -2.794287 0.645397 -0.312443 13 6 0 -3.345580 -0.392816 0.690350 14 6 0 -2.095377 -1.213906 1.004203 15 6 0 2.118357 1.588064 0.086604 16 6 0 1.028238 -0.455829 -0.131836 17 6 0 3.473657 -0.361076 0.161554 18 6 0 2.230815 -1.121949 -0.030352 19 6 0 0.738807 -2.620934 -0.325445 20 1 0 -1.516335 3.603330 -0.243991 21 1 0 -5.051816 -0.773237 -0.199229 22 1 0 1.168897 3.357888 0.459361 23 1 0 2.858203 3.425461 0.319054 24 1 0 0.115026 1.389497 -0.490326 25 1 0 -3.252260 2.499883 0.670823 26 1 0 -1.784058 1.709305 1.290679 27 1 0 -1.784690 -2.052375 -0.981525 28 1 0 -3.529738 0.885756 -1.090125 29 1 0 -3.773432 0.087007 1.583305 30 1 0 -2.345621 -2.210423 1.374016 31 1 0 -1.465538 -0.708833 1.743146 32 1 0 0.206982 -3.553226 -0.468439 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6576929 0.2833081 0.2077752 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1532.8135035420 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -963.510605024 A.U. after 11 cycles Convg = 0.9761D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000780017 RMS 0.000137900 Step number 16 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 6.23D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00326 0.00452 0.00584 0.01057 0.01317 Eigenvalues --- 0.01463 0.01621 0.02077 0.02224 0.02350 Eigenvalues --- 0.02421 0.02540 0.02896 0.02974 0.03048 Eigenvalues --- 0.03126 0.03313 0.03448 0.03722 0.04351 Eigenvalues --- 0.04744 0.04840 0.05151 0.05386 0.05680 Eigenvalues --- 0.05872 0.06015 0.06097 0.06500 0.06975 Eigenvalues --- 0.07241 0.07882 0.08216 0.09648 0.11254 Eigenvalues --- 0.11852 0.13766 0.14103 0.15605 0.15849 Eigenvalues --- 0.16002 0.16020 0.16083 0.16391 0.17018 Eigenvalues --- 0.20425 0.21096 0.22333 0.23415 0.24022 Eigenvalues --- 0.24567 0.24987 0.25031 0.25119 0.25244 Eigenvalues --- 0.25469 0.27470 0.27623 0.29066 0.33940 Eigenvalues --- 0.34111 0.34294 0.34480 0.34522 0.34544 Eigenvalues --- 0.34669 0.35014 0.39004 0.39376 0.39823 Eigenvalues --- 0.40906 0.41760 0.44222 0.44636 0.46489 Eigenvalues --- 0.49057 0.51155 0.51280 0.51388 0.53507 Eigenvalues --- 0.56066 0.58197 0.60266 0.60858 0.61306 Eigenvalues --- 0.61530 0.63813 0.68418 0.71611 0.97094 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.291 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.24542 -0.12463 -0.19978 0.15621 -0.07721 Cosine: 0.764 > 0.500 Length: 1.375 GDIIS step was calculated using 5 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01185636 RMS(Int)= 0.00004356 Iteration 2 RMS(Cart)= 0.00009045 RMS(Int)= 0.00002621 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002621 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69493 -0.00002 -0.00018 0.00027 0.00009 2.69503 R2 1.83113 -0.00004 -0.00005 -0.00007 -0.00013 1.83100 R3 2.68643 -0.00019 -0.00027 -0.00051 -0.00077 2.68566 R4 1.83330 -0.00000 0.00004 0.00004 0.00008 1.83338 R5 2.69434 -0.00026 -0.00036 -0.00060 -0.00097 2.69337 R6 2.71323 -0.00012 0.00008 -0.00003 0.00006 2.71330 R7 2.30325 0.00018 -0.00030 0.00039 0.00009 2.30334 R8 2.61987 -0.00002 0.00114 0.00032 0.00147 2.62133 R9 1.91376 -0.00025 0.00014 -0.00058 -0.00044 1.91333 R10 1.91485 -0.00040 0.00006 -0.00093 -0.00087 1.91398 R11 2.74074 0.00018 0.00001 0.00134 0.00135 2.74209 R12 2.59666 -0.00000 0.00027 0.00029 0.00057 2.59723 R13 2.63703 -0.00025 0.00019 -0.00069 -0.00050 2.63653 R14 2.63207 -0.00076 -0.00067 -0.00221 -0.00286 2.62921 R15 2.60470 -0.00024 -0.00062 -0.00097 -0.00158 2.60313 R16 1.92696 -0.00020 -0.00037 -0.00052 -0.00088 1.92608 R17 2.44413 0.00005 -0.00027 0.00017 -0.00010 2.44403 R18 2.68051 0.00041 0.00106 0.00086 0.00190 2.68241 R19 2.61752 -0.00035 0.00006 -0.00116 -0.00110 2.61642 R20 2.46413 -0.00001 -0.00008 0.00004 -0.00005 2.46407 R21 2.89088 -0.00017 0.00040 -0.00065 -0.00026 2.89062 R22 2.07814 -0.00001 -0.00006 -0.00017 -0.00023 2.07791 R23 2.08055 -0.00005 0.00002 -0.00023 -0.00021 2.08034 R24 2.90463 -0.00003 0.00032 0.00009 0.00038 2.90501 R25 2.07161 0.00006 0.00006 0.00024 0.00031 2.07192 R26 2.91986 0.00007 0.00026 -0.00030 -0.00003 2.91983 R27 2.07307 -0.00002 -0.00006 -0.00009 -0.00015 2.07292 R28 2.88807 -0.00006 0.00006 -0.00032 -0.00026 2.88780 R29 2.07926 0.00006 0.00006 0.00025 0.00030 2.07956 R30 2.06355 0.00002 0.00006 0.00002 0.00008 2.06363 R31 2.06822 0.00006 -0.00007 0.00027 0.00020 2.06842 R32 2.60495 0.00009 0.00027 0.00081 0.00109 2.60604 R33 2.77758 -0.00078 -0.00041 -0.00246 -0.00288 2.77470 R34 2.04619 -0.00016 -0.00010 -0.00064 -0.00074 2.04545 A1 1.89743 -0.00011 0.00055 -0.00013 0.00042 1.89786 A2 1.89750 -0.00002 -0.00004 -0.00010 -0.00014 1.89736 A3 1.93170 0.00002 0.00003 0.00100 0.00111 1.93281 A4 2.02225 -0.00009 -0.00044 -0.00166 -0.00204 2.02021 A5 1.94562 0.00006 -0.00016 0.00030 0.00021 1.94583 A6 1.98481 0.00004 -0.00051 -0.00020 -0.00061 1.98420 A7 2.25340 0.00009 0.00096 0.00242 0.00338 2.25678 A8 2.19818 -0.00019 -0.00080 -0.00299 -0.00379 2.19439 A9 1.82745 0.00009 -0.00004 0.00038 0.00034 1.82779 A10 1.99311 0.00008 0.00077 0.00123 0.00190 1.99501 A11 2.08853 0.00000 0.00082 0.00154 0.00217 2.09070 A12 2.10368 0.00000 0.00153 0.00264 0.00400 2.10768 A13 2.13327 -0.00023 -0.00011 -0.00127 -0.00137 2.13190 A14 1.83440 0.00004 0.00001 -0.00005 -0.00005 1.83435 A15 1.88895 0.00005 0.00030 -0.00027 0.00003 1.88898 A16 1.94449 -0.00010 -0.00001 -0.00178 -0.00179 1.94269 A17 1.92879 -0.00002 0.00021 -0.00031 -0.00010 1.92869 A18 1.89320 0.00011 0.00026 0.00133 0.00160 1.89480 A19 1.92554 -0.00008 -0.00031 -0.00025 -0.00056 1.92498 A20 1.88281 0.00004 -0.00047 0.00131 0.00085 1.88366 A21 1.89194 -0.00012 -0.00012 0.00088 0.00075 1.89269 A22 1.83925 0.00007 0.00058 -0.00073 -0.00014 1.83911 A23 1.91849 -0.00001 0.00000 -0.00076 -0.00077 1.91772 A24 2.01656 -0.00007 -0.00037 -0.00062 -0.00099 2.01557 A25 1.86863 0.00009 -0.00003 -0.00002 -0.00006 1.86857 A26 1.92800 0.00004 -0.00004 0.00122 0.00117 1.92917 A27 1.92715 -0.00013 0.00023 -0.00093 -0.00071 1.92644 A28 1.85202 -0.00001 0.00034 -0.00108 -0.00069 1.85133 A29 1.87175 0.00002 -0.00063 0.00050 -0.00015 1.87160 A30 1.95861 0.00012 -0.00007 0.00087 0.00077 1.95938 A31 1.90423 0.00004 -0.00004 0.00078 0.00075 1.90498 A32 1.94777 -0.00005 0.00016 -0.00023 -0.00008 1.94769 A33 1.95989 -0.00002 0.00030 -0.00049 -0.00020 1.95969 A34 1.86206 0.00009 0.00030 0.00069 0.00099 1.86305 A35 1.94056 -0.00002 -0.00007 0.00015 0.00009 1.94064 A36 1.77461 -0.00005 0.00029 -0.00045 -0.00013 1.77448 A37 1.95242 0.00005 -0.00020 0.00038 0.00017 1.95259 A38 1.96679 -0.00005 -0.00058 -0.00033 -0.00092 1.96586 A39 1.77614 -0.00005 0.00065 0.00008 0.00075 1.77688 A40 1.97126 0.00004 -0.00028 0.00006 -0.00023 1.97103 A41 1.92039 0.00001 0.00039 0.00064 0.00103 1.92142 A42 1.95236 -0.00000 -0.00048 -0.00147 -0.00195 1.95040 A43 1.94065 0.00001 0.00001 0.00084 0.00084 1.94149 A44 1.90114 -0.00002 -0.00023 -0.00009 -0.00032 1.90082 A45 1.98558 -0.00007 -0.00015 -0.00017 -0.00033 1.98525 A46 2.09534 -0.00004 0.00026 -0.00013 0.00011 2.09545 A47 2.20202 0.00011 -0.00011 0.00031 0.00024 2.20225 A48 2.25581 0.00018 0.00058 0.00220 0.00274 2.25855 A49 1.87039 -0.00016 -0.00011 -0.00090 -0.00103 1.86936 A50 2.15699 -0.00002 -0.00045 -0.00128 -0.00171 2.15528 A51 2.11481 -0.00009 -0.00015 -0.00063 -0.00079 2.11402 A52 2.18102 0.00006 0.00047 0.00006 0.00053 2.18155 A53 1.98724 0.00003 -0.00032 0.00069 0.00034 1.98758 A54 1.91695 0.00007 0.00005 0.00055 0.00060 1.91755 A55 2.27509 -0.00009 -0.00035 -0.00099 -0.00136 2.27373 A56 2.09109 0.00002 0.00035 0.00039 0.00072 2.09181 A57 1.97547 -0.00004 0.00008 0.00015 0.00022 1.97569 A58 2.10498 0.00009 -0.00011 0.00085 0.00074 2.10571 A59 2.20273 -0.00006 0.00002 -0.00099 -0.00097 2.20177 D1 2.81378 0.00003 -0.00175 -0.00673 -0.00849 2.80530 D2 0.73381 -0.00008 -0.00226 -0.00714 -0.00940 0.72441 D3 -1.35915 -0.00005 -0.00180 -0.00741 -0.00922 -1.36836 D4 -1.12008 0.00006 0.00445 0.01059 0.01506 -1.10503 D5 -3.04983 0.00008 0.00381 0.01097 0.01476 -3.03506 D6 1.08251 0.00009 0.00437 0.01083 0.01520 1.09771 D7 -2.47203 0.00012 0.00192 0.00340 0.00532 -2.46672 D8 -0.30350 0.00001 0.00176 0.00272 0.00447 -0.29903 D9 1.77414 0.00009 0.00203 0.00335 0.00538 1.77952 D10 2.01229 0.00002 0.00009 -0.00399 -0.00389 2.00839 D11 -0.11422 -0.00003 -0.00018 -0.00384 -0.00400 -0.11822 D12 -2.19808 0.00001 -0.00022 -0.00327 -0.00348 -2.20156 D13 0.64071 0.00004 0.00099 0.00446 0.00548 0.64619 D14 -2.52359 0.00006 0.00114 0.00512 0.00629 -2.51729 D15 2.94732 0.00007 -0.00002 0.00287 0.00282 2.95014 D16 -0.21698 0.00009 0.00013 0.00354 0.00363 -0.21334 D17 0.59543 -0.00011 -0.00400 -0.01149 -0.01548 0.57995 D18 -1.46326 -0.00007 -0.00441 -0.01079 -0.01521 -1.47848 D19 2.66431 -0.00014 -0.00408 -0.01194 -0.01602 2.64829 D20 -2.65920 -0.00018 -0.00250 -0.01406 -0.01654 -2.67574 D21 1.56530 -0.00014 -0.00291 -0.01336 -0.01628 1.54902 D22 -0.59032 -0.00022 -0.00258 -0.01451 -0.01708 -0.60740 D23 -0.10734 0.00005 0.00013 0.00380 0.00391 -0.10343 D24 3.03738 -0.00002 0.00209 -0.00059 0.00148 3.03886 D25 3.12879 0.00012 -0.00109 0.00616 0.00507 3.13387 D26 -0.00967 0.00006 0.00087 0.00177 0.00264 -0.00703 D27 -3.03606 -0.00017 -0.00125 -0.00520 -0.00648 -3.04253 D28 0.10432 0.00006 -0.00191 0.00217 0.00025 0.10457 D29 0.01493 -0.00022 -0.00000 -0.00709 -0.00709 0.00784 D30 -3.12787 0.00000 -0.00066 0.00029 -0.00036 -3.12824 D31 3.04035 0.00001 0.00272 0.00072 0.00346 3.04381 D32 -0.07690 -0.00002 0.00256 0.00002 0.00259 -0.07432 D33 0.35687 -0.00019 -0.00385 -0.01180 -0.01566 0.34121 D34 -2.76038 -0.00022 -0.00401 -0.01251 -0.01653 -2.77691 D35 -3.10342 0.00000 -0.00150 -0.00124 -0.00277 -3.10619 D36 0.03458 0.00007 -0.00375 0.00379 0.00002 0.03460 D37 -0.42429 0.00020 0.00491 0.01108 0.01602 -0.40827 D38 2.71371 0.00028 0.00266 0.01611 0.01881 2.73252 D39 -3.03000 -0.00009 0.00001 -0.00294 -0.00293 -3.03294 D40 0.08585 -0.00006 0.00017 -0.00219 -0.00202 0.08383 D41 3.11172 -0.00019 -0.00085 -0.00706 -0.00790 3.10383 D42 -0.04544 0.00007 -0.00176 0.00056 -0.00121 -0.04665 D43 0.00675 -0.00024 0.00140 -0.00776 -0.00635 0.00039 D44 -3.12329 -0.00011 -0.00082 -0.00219 -0.00301 -3.12630 D45 -0.01344 0.00028 -0.00085 0.00916 0.00830 -0.00514 D46 3.12944 0.00004 -0.00015 0.00129 0.00114 3.13058 D47 0.81681 -0.00004 0.00033 0.00550 0.00582 0.82263 D48 2.87911 -0.00007 0.00088 0.00409 0.00498 2.88409 D49 -1.23612 -0.00001 0.00100 0.00496 0.00597 -1.23015 D50 2.92890 -0.00007 0.00065 0.00397 0.00461 2.93351 D51 -1.29199 -0.00009 0.00119 0.00256 0.00377 -1.28822 D52 0.87597 -0.00004 0.00132 0.00344 0.00475 0.88073 D53 -1.29546 0.00001 0.00007 0.00621 0.00626 -1.28920 D54 0.76684 -0.00002 0.00061 0.00480 0.00543 0.77226 D55 2.93480 0.00004 0.00073 0.00568 0.00641 2.94121 D56 0.59486 0.00003 -0.00255 -0.00039 -0.00294 0.59191 D57 2.69065 0.00002 -0.00286 -0.00206 -0.00492 2.68572 D58 -1.46403 0.00004 -0.00307 -0.00167 -0.00474 -1.46878 D59 2.68267 -0.00011 -0.00251 -0.00017 -0.00268 2.67998 D60 -1.50473 -0.00013 -0.00282 -0.00184 -0.00466 -1.50939 D61 0.62378 -0.00011 -0.00303 -0.00145 -0.00448 0.61930 D62 -1.47644 -0.00002 -0.00286 0.00031 -0.00256 -1.47900 D63 0.61935 -0.00003 -0.00318 -0.00136 -0.00454 0.61481 D64 2.74785 -0.00001 -0.00338 -0.00097 -0.00436 2.74350 D65 -1.50313 -0.00003 -0.00214 0.00307 0.00092 -1.50221 D66 0.48100 0.00004 -0.00152 0.00343 0.00191 0.48291 D67 2.58390 -0.00002 -0.00213 0.00296 0.00083 2.58472 D68 2.67377 0.00007 -0.00261 0.00440 0.00179 2.67556 D69 -1.62528 0.00014 -0.00199 0.00476 0.00278 -1.62250 D70 0.47762 0.00008 -0.00260 0.00429 0.00169 0.47931 D71 0.53020 -0.00003 -0.00262 0.00291 0.00030 0.53050 D72 2.51433 0.00004 -0.00200 0.00327 0.00129 2.51562 D73 -1.66596 -0.00003 -0.00261 0.00280 0.00020 -1.66576 D74 1.41703 -0.00001 0.00312 -0.00259 0.00052 1.41755 D75 -0.69202 -0.00003 0.00330 -0.00201 0.00130 -0.69072 D76 -2.82188 -0.00001 0.00393 -0.00145 0.00249 -2.81939 D77 -0.63894 0.00000 0.00254 -0.00212 0.00041 -0.63853 D78 -2.74798 -0.00002 0.00273 -0.00153 0.00119 -2.74680 D79 1.40533 -0.00000 0.00335 -0.00097 0.00238 1.40771 D80 -2.73173 0.00000 0.00289 -0.00214 0.00074 -2.73099 D81 1.44242 -0.00002 0.00307 -0.00155 0.00151 1.44393 D82 -0.68745 -0.00000 0.00370 -0.00099 0.00270 -0.68475 D83 0.00222 0.00011 -0.00144 0.00360 0.00216 0.00438 D84 3.13366 -0.00001 0.00051 -0.00130 -0.00079 3.13287 D85 -3.13646 0.00005 0.00038 -0.00049 -0.00010 -3.13656 D86 -0.00502 -0.00007 0.00233 -0.00539 -0.00306 -0.00807 D87 -0.02143 0.00013 0.00199 0.00496 0.00695 -0.01448 D88 3.13269 0.00027 -0.00041 0.01099 0.01058 -3.13991 D89 3.13642 -0.00014 0.00295 -0.00299 -0.00003 3.13639 D90 0.00736 0.00000 0.00055 0.00304 0.00360 0.01096 Item Value Threshold Converged? Maximum Force 0.000780 0.002500 YES RMS Force 0.000138 0.001667 YES Maximum Displacement 0.044719 0.010000 NO RMS Displacement 0.011864 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.849908 0.000000 3 O 2.700966 3.089031 0.000000 4 O 7.129840 8.878105 6.442220 0.000000 5 N 3.615095 7.593630 4.821741 4.619266 0.000000 6 N 4.395727 4.352868 2.333567 4.600989 4.801779 7 N 3.067895 5.644780 2.884835 4.090663 2.326862 8 N 5.166336 7.919242 5.206553 2.299822 2.322543 9 N 6.296850 6.420501 4.544627 3.062952 5.457429 10 C 1.426146 3.762169 2.435340 7.478450 4.500183 11 C 3.930725 2.926352 1.425270 6.018213 5.423925 12 C 2.395553 2.464213 1.435816 7.553429 5.347573 13 C 3.766356 1.421188 2.382727 7.959333 6.366506 14 C 4.226477 2.367805 2.357174 6.736019 5.953653 15 C 3.884483 7.020687 4.242232 3.473661 1.387151 16 C 4.081570 5.379747 2.870631 3.600021 3.563115 17 C 5.919385 7.810899 5.288019 1.218874 3.644350 18 C 5.389465 6.515097 4.178848 2.386273 4.097347 19 C 5.779879 5.206515 3.636972 4.271441 5.741416 20 H 0.968925 5.619396 3.661808 7.580001 3.597863 21 H 4.920981 0.970184 3.538206 9.645674 7.990599 22 H 2.977560 7.177883 4.614699 5.422952 1.012488 23 H 4.558371 8.563854 5.818351 4.614657 1.012837 24 H 2.111325 5.182078 2.310562 5.058734 2.512177 25 H 2.093482 3.962646 3.362499 8.531137 5.324113 26 H 2.084645 4.077261 2.814290 6.935122 4.200302 27 H 4.761020 2.825116 2.072723 6.596721 6.369213 28 H 2.725031 2.577668 2.048939 8.409251 6.016783 29 H 4.022678 2.088405 3.297511 8.518701 6.660425 30 H 5.313517 2.497845 3.295525 7.156650 6.914510 31 H 4.092788 3.312877 2.811868 6.238255 5.364697 32 H 6.478548 5.052826 4.071286 5.192119 6.782602 6 7 8 9 10 6 N 0.000000 7 N 2.488007 0.000000 8 N 4.090045 2.394355 0.000000 9 N 2.253899 3.580169 3.764905 0.000000 10 C 4.171999 3.452321 5.713079 6.240006 0.000000 11 C 1.451053 3.170545 5.236462 3.637334 3.401373 12 C 3.508531 3.727862 6.119329 5.748226 1.529652 13 C 3.685640 4.527588 6.808477 5.821821 2.553064 14 C 2.527494 3.850014 5.896696 4.459557 3.222717 15 C 3.659832 1.391316 1.293327 4.081004 4.502821 16 C 1.374393 1.377514 2.731314 2.261981 4.172506 17 C 3.607492 2.872709 1.419472 2.588695 6.268276 18 C 2.214898 2.428105 2.420395 1.384548 5.523885 19 C 1.395190 3.550225 4.494076 1.303931 5.545189 20 H 5.250596 3.631041 5.469677 7.047596 1.964832 21 H 5.141023 6.198976 8.542080 7.276157 3.864997 22 H 4.952985 2.509612 3.141036 5.934795 3.811332 23 H 5.623287 3.200268 2.422394 5.988053 5.431595 24 H 2.804912 1.019237 3.267927 4.336905 2.679184 25 H 5.205103 4.516842 6.712836 7.298340 1.099582 26 H 3.944270 3.121670 5.222154 5.831248 1.100868 27 H 2.059426 4.113338 6.059499 3.921627 4.253529 28 H 4.323905 4.558176 6.942816 6.566692 2.154956 29 H 4.522969 5.047938 7.261849 6.570655 2.627910 30 H 3.042780 4.753325 6.616710 4.633427 4.265271 31 H 2.649292 3.420463 5.301942 4.343658 3.108500 32 H 2.158199 4.541861 5.573004 2.130040 6.108036 11 12 13 14 15 11 C 0.000000 12 C 2.354247 0.000000 13 C 2.379051 1.545108 0.000000 14 C 1.537263 2.382823 1.528160 0.000000 15 C 4.532504 5.025035 5.857647 5.159992 0.000000 16 C 2.553635 3.983792 4.457003 3.418078 2.326163 17 C 4.969390 6.368518 6.845693 5.704053 2.375156 18 C 3.637006 5.335625 5.672902 4.453154 2.713988 19 C 2.533086 4.809694 4.755697 3.421767 4.447799 20 H 4.849377 3.221818 4.493649 5.012593 4.179436 21 H 3.692957 2.661353 1.961032 3.221890 7.556990 22 H 5.331175 4.872637 5.892417 5.664035 2.041970 23 H 6.351291 6.338630 7.311473 6.841194 1.994821 24 H 3.039306 3.014898 4.079676 3.742197 2.093705 25 H 4.303788 2.149387 2.894275 3.901241 5.485546 26 H 3.397586 2.172515 2.688850 2.951000 4.095298 27 H 1.096414 2.959758 2.829015 2.178915 5.442803 28 H 3.107139 1.096942 2.199589 3.294279 5.813699 29 H 3.351777 2.205762 1.100457 2.200164 6.280380 30 H 2.205418 3.345670 2.182786 1.092026 6.020536 31 H 2.171900 2.798993 2.178355 1.094561 4.593714 32 H 2.807321 5.160642 4.883028 3.579759 5.512347 16 17 18 19 20 16 C 0.000000 17 C 2.464453 0.000000 18 C 1.379055 1.468309 0.000000 19 C 2.193241 3.578732 2.134912 0.000000 20 H 4.794815 6.393915 6.039191 6.622025 0.000000 21 H 6.087045 8.541460 7.290521 6.073777 5.616920 22 H 3.859808 4.383658 4.627306 6.043162 2.795644 23 H 4.314458 3.841001 4.603646 6.439218 4.426280 24 H 2.091072 3.845011 3.318506 4.066015 2.766090 25 H 5.260919 7.325639 6.604460 6.559298 2.247274 26 H 3.817372 5.758207 5.077804 5.247314 2.456025 27 H 3.343721 5.638000 4.229133 2.669599 5.711496 28 H 4.847166 7.223877 6.193116 5.579237 3.481485 29 H 5.134424 7.405990 6.336379 5.587769 4.561602 30 H 4.101318 6.235252 4.915566 3.534501 6.094040 31 H 3.143060 5.209199 4.125905 3.562043 4.755309 32 H 3.222187 4.607557 3.192458 1.082406 7.365256 21 22 23 24 25 21 H 0.000000 22 H 7.502726 0.000000 23 H 8.974572 1.695556 0.000000 24 H 5.608480 2.421656 3.508354 0.000000 25 H 3.836006 4.520678 6.201049 3.735439 0.000000 26 H 4.367327 3.503035 5.060690 2.628674 1.779363 27 H 3.592960 6.331693 7.297567 3.964937 5.062415 28 H 2.410878 5.532297 7.018392 3.729725 2.408427 29 H 2.361297 6.057817 7.555402 4.609362 2.631204 30 H 3.444690 6.670489 7.765935 4.757001 4.845080 31 H 4.079785 5.042358 6.179113 3.468962 3.822644 32 H 5.947658 7.037083 7.506400 4.948204 7.053783 26 27 28 29 30 26 H 0.000000 27 H 4.390499 0.000000 28 H 3.065240 3.423170 0.000000 29 H 2.589476 3.890052 2.800855 0.000000 30 H 3.959197 2.426630 4.129184 2.711471 0.000000 31 H 2.479022 3.055597 3.852667 2.445667 1.779124 32 H 5.874228 2.548848 5.839202 5.754809 3.400407 31 32 31 H 0.000000 32 H 3.948748 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.550088 2.687048 -0.516804 2 8 0 -4.283759 -1.275687 0.070889 3 8 0 -1.678652 0.025725 -0.959575 4 8 0 4.582587 -0.863782 0.268378 5 7 0 2.013668 2.967331 0.021704 6 7 0 0.050311 -1.401912 -0.312990 7 7 0 0.915580 0.917795 -0.067137 8 7 0 3.288606 1.037063 0.228591 9 7 0 2.017794 -2.487715 -0.139491 10 6 0 -2.350922 1.935872 0.393301 11 6 0 -1.390432 -1.237531 -0.365851 12 6 0 -2.794914 0.651003 -0.307996 13 6 0 -3.352049 -0.394696 0.683707 14 6 0 -2.104580 -1.220511 0.995355 15 6 0 2.127227 1.585999 0.078386 16 6 0 1.028803 -0.453402 -0.134561 17 6 0 3.473762 -0.368752 0.162994 18 6 0 2.228857 -1.124086 -0.025726 19 6 0 0.731893 -2.619284 -0.310914 20 1 0 -1.518668 3.607862 -0.216919 21 1 0 -5.049795 -0.760299 -0.227139 22 1 0 1.184469 3.358510 0.451285 23 1 0 2.872632 3.422202 0.306508 24 1 0 0.120734 1.396598 -0.488814 25 1 0 -3.246800 2.497644 0.694791 26 1 0 -1.779127 1.696308 1.303009 27 1 0 -1.783307 -2.044030 -0.996194 28 1 0 -3.527308 0.900210 -1.085670 29 1 0 -3.781711 0.078136 1.579712 30 1 0 -2.360019 -2.219707 1.354353 31 1 0 -1.477319 -0.724646 1.742833 32 1 0 0.197955 -3.550833 -0.447768 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6581612 0.2829229 0.2074654 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1532.4962060253 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -963.510643144 A.U. after 11 cycles Convg = 0.4624D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000730758 RMS 0.000134079 Step number 17 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 7.04D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00326 0.00362 0.00521 0.00740 0.01302 Eigenvalues --- 0.01439 0.01598 0.02093 0.02138 0.02346 Eigenvalues --- 0.02421 0.02498 0.02919 0.02974 0.03059 Eigenvalues --- 0.03175 0.03307 0.03478 0.04350 0.04591 Eigenvalues --- 0.04772 0.04910 0.05147 0.05392 0.05678 Eigenvalues --- 0.05880 0.06018 0.06128 0.06514 0.07026 Eigenvalues --- 0.07284 0.07891 0.08203 0.09676 0.11263 Eigenvalues --- 0.11880 0.13890 0.14179 0.15612 0.15854 Eigenvalues --- 0.16002 0.16017 0.16267 0.16465 0.16998 Eigenvalues --- 0.20596 0.21130 0.22336 0.23428 0.24025 Eigenvalues --- 0.24634 0.25028 0.25091 0.25210 0.25239 Eigenvalues --- 0.25498 0.27475 0.27661 0.29091 0.33951 Eigenvalues --- 0.34115 0.34304 0.34501 0.34536 0.34543 Eigenvalues --- 0.34694 0.35966 0.39003 0.39416 0.39740 Eigenvalues --- 0.40978 0.41736 0.44307 0.44908 0.46405 Eigenvalues --- 0.49514 0.51119 0.51278 0.51384 0.53310 Eigenvalues --- 0.56290 0.58496 0.60281 0.61093 0.61334 Eigenvalues --- 0.61944 0.65484 0.71508 0.77803 0.97419 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.492 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.21661 -0.10334 -0.11327 Cosine: 0.992 > 0.500 Length: 0.957 GDIIS step was calculated using 3 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.01574408 RMS(Int)= 0.00006224 Iteration 2 RMS(Cart)= 0.00014620 RMS(Int)= 0.00002012 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69503 0.00009 0.00001 0.00024 0.00025 2.69528 R2 1.83100 -0.00002 -0.00003 -0.00012 -0.00015 1.83085 R3 2.68566 -0.00001 -0.00022 -0.00060 -0.00082 2.68484 R4 1.83338 -0.00003 0.00002 0.00001 0.00003 1.83341 R5 2.69337 -0.00016 -0.00028 -0.00048 -0.00075 2.69262 R6 2.71330 -0.00014 0.00009 0.00008 0.00017 2.71347 R7 2.30334 0.00020 0.00004 0.00003 0.00007 2.30341 R8 2.62133 -0.00029 0.00028 0.00114 0.00142 2.62275 R9 1.91333 0.00002 -0.00016 -0.00011 -0.00027 1.91306 R10 1.91398 -0.00001 -0.00029 -0.00032 -0.00061 1.91337 R11 2.74209 -0.00011 0.00046 0.00097 0.00142 2.74352 R12 2.59723 -0.00048 0.00029 -0.00034 -0.00005 2.59718 R13 2.63653 -0.00009 -0.00015 -0.00014 -0.00029 2.63623 R14 2.62921 -0.00003 -0.00076 -0.00191 -0.00265 2.62656 R15 2.60313 -0.00001 -0.00036 -0.00140 -0.00174 2.60138 R16 1.92608 0.00005 -0.00029 -0.00056 -0.00085 1.92523 R17 2.44403 0.00026 -0.00001 0.00011 0.00010 2.44413 R18 2.68241 0.00007 0.00048 0.00171 0.00217 2.68459 R19 2.61642 0.00004 -0.00036 -0.00041 -0.00077 2.61565 R20 2.46407 0.00016 -0.00006 0.00021 0.00014 2.46422 R21 2.89062 -0.00021 -0.00003 -0.00051 -0.00053 2.89009 R22 2.07791 0.00002 -0.00004 -0.00011 -0.00015 2.07776 R23 2.08034 -0.00001 -0.00007 -0.00014 -0.00021 2.08013 R24 2.90501 -0.00015 0.00010 0.00004 0.00014 2.90515 R25 2.07192 -0.00007 0.00012 -0.00011 0.00002 2.07194 R26 2.91983 0.00012 0.00007 0.00021 0.00028 2.92012 R27 2.07292 0.00004 -0.00005 0.00004 -0.00001 2.07291 R28 2.88780 -0.00002 -0.00005 -0.00011 -0.00016 2.88764 R29 2.07956 -0.00000 0.00009 0.00017 0.00026 2.07982 R30 2.06363 0.00004 0.00001 0.00019 0.00021 2.06384 R31 2.06842 -0.00005 0.00008 -0.00015 -0.00007 2.06835 R32 2.60604 -0.00015 0.00032 0.00053 0.00085 2.60689 R33 2.77470 0.00005 -0.00085 -0.00136 -0.00223 2.77247 R34 2.04545 0.00012 -0.00023 -0.00009 -0.00032 2.04513 A1 1.89786 -0.00020 0.00025 -0.00055 -0.00029 1.89757 A2 1.89736 0.00002 -0.00004 0.00006 0.00002 1.89738 A3 1.93281 -0.00017 0.00042 0.00006 0.00048 1.93329 A4 2.02021 0.00014 -0.00015 -0.00065 -0.00079 2.01942 A5 1.94583 -0.00014 0.00051 -0.00132 -0.00080 1.94503 A6 1.98420 0.00002 0.00025 -0.00058 -0.00033 1.98387 A7 2.25678 -0.00073 0.00130 0.00076 0.00206 2.25884 A8 2.19439 0.00060 -0.00143 -0.00076 -0.00219 2.19219 A9 1.82779 0.00014 0.00006 0.00018 0.00024 1.82803 A10 1.99501 -0.00003 0.00057 0.00174 0.00223 1.99724 A11 2.09070 0.00018 0.00045 0.00402 0.00430 2.09500 A12 2.10768 -0.00008 0.00096 0.00375 0.00454 2.11222 A13 2.13190 -0.00001 -0.00042 -0.00077 -0.00119 2.13071 A14 1.83435 0.00001 -0.00002 0.00014 0.00011 1.83446 A15 1.88898 -0.00001 0.00011 0.00005 0.00016 1.88914 A16 1.94269 0.00011 -0.00053 -0.00025 -0.00077 1.94192 A17 1.92869 -0.00006 -0.00004 -0.00026 -0.00030 1.92839 A18 1.89480 -0.00003 0.00063 0.00062 0.00125 1.89604 A19 1.92498 -0.00001 -0.00037 -0.00030 -0.00067 1.92431 A20 1.88366 0.00001 0.00020 0.00014 0.00035 1.88401 A21 1.89269 -0.00046 0.00040 -0.00065 -0.00025 1.89244 A22 1.83911 0.00026 -0.00027 0.00140 0.00113 1.84024 A23 1.91772 0.00006 -0.00010 -0.00051 -0.00062 1.91711 A24 2.01557 0.00001 -0.00019 -0.00113 -0.00131 2.01426 A25 1.86857 0.00019 -0.00009 0.00008 -0.00002 1.86856 A26 1.92917 -0.00007 0.00026 0.00078 0.00104 1.93021 A27 1.92644 -0.00012 -0.00017 0.00007 -0.00010 1.92634 A28 1.85133 0.00006 -0.00022 -0.00003 -0.00025 1.85108 A29 1.87160 -0.00003 0.00007 -0.00076 -0.00069 1.87090 A30 1.95938 0.00007 0.00019 0.00148 0.00167 1.96105 A31 1.90498 0.00002 0.00028 -0.00082 -0.00054 1.90444 A32 1.94769 -0.00000 -0.00018 -0.00000 -0.00018 1.94751 A33 1.95969 0.00003 -0.00008 0.00003 -0.00005 1.95964 A34 1.86305 0.00000 0.00034 -0.00039 -0.00005 1.86300 A35 1.94064 -0.00001 -0.00001 -0.00019 -0.00020 1.94045 A36 1.77448 -0.00002 0.00003 0.00074 0.00076 1.77524 A37 1.95259 0.00002 -0.00000 0.00031 0.00030 1.95289 A38 1.96586 -0.00003 -0.00026 -0.00047 -0.00073 1.96513 A39 1.77688 -0.00014 0.00025 0.00035 0.00060 1.77748 A40 1.97103 0.00007 -0.00006 0.00033 0.00027 1.97130 A41 1.92142 -0.00001 0.00029 -0.00022 0.00007 1.92149 A42 1.95040 0.00017 -0.00071 -0.00007 -0.00078 1.94962 A43 1.94149 -0.00006 0.00033 -0.00007 0.00025 1.94175 A44 1.90082 -0.00003 -0.00006 -0.00029 -0.00035 1.90047 A45 1.98525 0.00004 -0.00009 0.00007 -0.00003 1.98521 A46 2.09545 0.00002 0.00004 0.00011 0.00013 2.09559 A47 2.20225 -0.00007 0.00005 -0.00021 -0.00012 2.20213 A48 2.25855 -0.00032 0.00091 0.00112 0.00201 2.26056 A49 1.86936 0.00015 -0.00034 -0.00007 -0.00042 1.86894 A50 2.15528 0.00017 -0.00058 -0.00105 -0.00159 2.15369 A51 2.11402 0.00001 -0.00024 -0.00052 -0.00076 2.11326 A52 2.18155 -0.00002 0.00010 0.00049 0.00059 2.18214 A53 1.98758 0.00000 0.00014 -0.00003 0.00007 1.98765 A54 1.91755 -0.00012 0.00021 -0.00010 0.00011 1.91766 A55 2.27373 0.00018 -0.00047 -0.00032 -0.00079 2.27294 A56 2.09181 -0.00006 0.00025 0.00043 0.00067 2.09248 A57 1.97569 -0.00018 0.00011 -0.00015 -0.00005 1.97564 A58 2.10571 0.00007 0.00021 0.00028 0.00049 2.10621 A59 2.20177 0.00011 -0.00032 -0.00012 -0.00044 2.20133 D1 2.80530 0.00001 -0.00089 -0.00851 -0.00941 2.79589 D2 0.72441 -0.00001 -0.00142 -0.00916 -0.01058 0.71383 D3 -1.36836 -0.00005 -0.00131 -0.00901 -0.01031 -1.37867 D4 -1.10503 0.00001 0.00368 0.01321 0.01689 -1.08814 D5 -3.03506 0.00002 0.00350 0.01254 0.01605 -3.01902 D6 1.09771 0.00006 0.00361 0.01350 0.01710 1.11481 D7 -2.46672 0.00008 0.00029 0.00533 0.00562 -2.46110 D8 -0.29903 -0.00001 0.00013 0.00445 0.00457 -0.29446 D9 1.77952 0.00009 0.00023 0.00590 0.00612 1.78565 D10 2.00839 0.00001 0.00010 -0.00099 -0.00089 2.00750 D11 -0.11822 -0.00004 0.00010 -0.00280 -0.00270 -0.12092 D12 -2.20156 -0.00006 0.00039 -0.00239 -0.00201 -2.20356 D13 0.64619 0.00002 0.00038 0.00493 0.00531 0.65150 D14 -2.51729 -0.00002 0.00070 0.00372 0.00442 -2.51288 D15 2.95014 0.00005 0.00111 0.00214 0.00325 2.95339 D16 -0.21334 0.00000 0.00143 0.00093 0.00236 -0.21098 D17 0.57995 -0.00014 -0.00466 -0.01790 -0.02256 0.55738 D18 -1.47848 -0.00014 -0.00449 -0.01851 -0.02299 -1.50147 D19 2.64829 -0.00021 -0.00463 -0.01881 -0.02343 2.62485 D20 -2.67574 -0.00011 -0.00562 -0.01554 -0.02115 -2.69690 D21 1.54902 -0.00012 -0.00544 -0.01614 -0.02158 1.52744 D22 -0.60740 -0.00018 -0.00558 -0.01645 -0.02203 -0.62943 D23 -0.10343 0.00002 0.00068 0.00282 0.00350 -0.09993 D24 3.03886 0.00000 0.00023 0.00136 0.00159 3.04045 D25 3.13387 -0.00004 0.00158 0.00090 0.00248 3.13635 D26 -0.00703 -0.00006 0.00113 -0.00056 0.00056 -0.00646 D27 -3.04253 0.00018 -0.00087 0.00135 0.00048 -3.04205 D28 0.10457 0.00006 0.00068 -0.00105 -0.00038 0.10420 D29 0.00784 0.00014 -0.00154 0.00329 0.00175 0.00959 D30 -3.12824 0.00003 0.00001 0.00088 0.00089 -3.12734 D31 3.04381 -0.00001 0.00096 0.00433 0.00530 3.04911 D32 -0.07432 0.00003 0.00061 0.00563 0.00625 -0.06807 D33 0.34121 -0.00014 -0.00370 -0.01846 -0.02218 0.31903 D34 -2.77691 -0.00009 -0.00405 -0.01716 -0.02123 -2.79814 D35 -3.10619 -0.00002 -0.00027 -0.00500 -0.00529 -3.11147 D36 0.03460 -0.00001 0.00025 -0.00332 -0.00309 0.03151 D37 -0.40827 0.00018 0.00430 0.01810 0.02241 -0.38586 D38 2.73252 0.00020 0.00481 0.01978 0.02461 2.75713 D39 -3.03294 0.00007 -0.00051 0.00077 0.00026 -3.03268 D40 0.08383 0.00002 -0.00014 -0.00061 -0.00075 0.08309 D41 3.10383 0.00008 -0.00090 0.00112 0.00021 3.10404 D42 -0.04665 -0.00009 -0.00111 -0.00633 -0.00743 -0.05408 D43 0.00039 0.00012 -0.00049 0.00402 0.00353 0.00393 D44 -3.12630 0.00014 0.00025 0.00407 0.00432 -3.12198 D45 -0.00514 -0.00016 0.00126 -0.00451 -0.00325 -0.00839 D46 3.13058 -0.00004 -0.00039 -0.00194 -0.00233 3.12824 D47 0.82263 -0.00017 0.00188 -0.00303 -0.00115 0.82149 D48 2.88409 -0.00013 0.00161 -0.00208 -0.00046 2.88363 D49 -1.23015 -0.00007 0.00172 -0.00164 0.00008 -1.23007 D50 2.93351 -0.00006 0.00168 -0.00293 -0.00125 2.93225 D51 -1.28822 -0.00002 0.00141 -0.00198 -0.00057 -1.28879 D52 0.88073 0.00004 0.00152 -0.00155 -0.00003 0.88070 D53 -1.28920 -0.00008 0.00209 -0.00256 -0.00048 -1.28967 D54 0.77226 -0.00004 0.00182 -0.00161 0.00021 0.77247 D55 2.94121 0.00002 0.00193 -0.00118 0.00075 2.94196 D56 0.59191 0.00003 -0.00025 -0.00432 -0.00457 0.58734 D57 2.68572 0.00017 -0.00097 -0.00403 -0.00500 2.68072 D58 -1.46878 0.00018 -0.00088 -0.00433 -0.00521 -1.47398 D59 2.67998 -0.00036 -0.00005 -0.00481 -0.00486 2.67512 D60 -1.50939 -0.00022 -0.00077 -0.00452 -0.00529 -1.51468 D61 0.61930 -0.00021 -0.00068 -0.00482 -0.00550 0.61380 D62 -1.47900 -0.00016 -0.00010 -0.00492 -0.00503 -1.48403 D63 0.61481 -0.00001 -0.00083 -0.00463 -0.00546 0.60935 D64 2.74350 -0.00001 -0.00074 -0.00493 -0.00566 2.73783 D65 -1.50221 0.00004 -0.00063 0.00004 -0.00060 -1.50280 D66 0.48291 0.00004 -0.00027 -0.00000 -0.00027 0.48264 D67 2.58472 0.00001 -0.00056 0.00002 -0.00054 2.58419 D68 2.67556 0.00011 -0.00039 -0.00088 -0.00127 2.67429 D69 -1.62250 0.00012 -0.00002 -0.00092 -0.00094 -1.62345 D70 0.47931 0.00008 -0.00031 -0.00090 -0.00121 0.47810 D71 0.53050 0.00004 -0.00077 -0.00089 -0.00166 0.52883 D72 2.51562 0.00004 -0.00040 -0.00094 -0.00134 2.51428 D73 -1.66576 0.00001 -0.00069 -0.00091 -0.00160 -1.66736 D74 1.41755 0.00008 0.00025 0.00294 0.00319 1.42074 D75 -0.69072 0.00000 0.00052 0.00237 0.00289 -0.68783 D76 -2.81939 -0.00004 0.00086 0.00285 0.00371 -2.81569 D77 -0.63853 0.00005 0.00020 0.00272 0.00292 -0.63560 D78 -2.74680 -0.00003 0.00046 0.00216 0.00262 -2.74417 D79 1.40771 -0.00006 0.00081 0.00263 0.00344 1.41116 D80 -2.73099 0.00005 0.00031 0.00214 0.00245 -2.72853 D81 1.44393 -0.00002 0.00058 0.00158 0.00216 1.44608 D82 -0.68475 -0.00006 0.00092 0.00205 0.00298 -0.68177 D83 0.00438 -0.00004 -0.00044 -0.00210 -0.00254 0.00184 D84 3.13287 -0.00005 -0.00110 -0.00215 -0.00325 3.12962 D85 -3.13656 -0.00005 -0.00086 -0.00346 -0.00431 -3.14087 D86 -0.00807 -0.00006 -0.00152 -0.00351 -0.00502 -0.01309 D87 -0.01448 -0.00009 0.00086 0.00033 0.00120 -0.01328 D88 -3.13991 -0.00007 0.00166 0.00039 0.00205 -3.13786 D89 3.13639 0.00009 0.00108 0.00812 0.00920 -3.13759 D90 0.01096 0.00011 0.00188 0.00818 0.01006 0.02102 Item Value Threshold Converged? Maximum Force 0.000731 0.002500 YES RMS Force 0.000134 0.001667 YES Maximum Displacement 0.055016 0.010000 NO RMS Displacement 0.015747 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.849739 0.000000 3 O 2.700305 3.088986 0.000000 4 O 7.120733 8.882772 6.440198 0.000000 5 N 3.604670 7.601354 4.815669 4.620625 0.000000 6 N 4.390542 4.355999 2.333649 4.600275 4.802280 7 N 3.058017 5.653910 2.879185 4.089005 2.326292 8 N 5.155823 7.926355 5.202853 2.300391 2.323336 9 N 6.290476 6.421688 4.546826 3.061298 5.457783 10 C 1.426278 3.762327 2.435088 7.474333 4.508043 11 C 3.929115 2.928841 1.424873 6.019163 5.427221 12 C 2.395562 2.463949 1.435904 7.551560 5.348495 13 C 3.767369 1.420756 2.382691 7.962349 6.381039 14 C 4.228634 2.367349 2.357934 6.743091 5.976807 15 C 3.873502 7.028088 4.236777 3.473802 1.387902 16 C 4.072658 5.384836 2.866931 3.600108 3.563254 17 C 5.909965 7.816023 5.285030 1.218911 3.645764 18 C 5.381178 6.519229 4.177851 2.385598 4.097806 19 C 5.775253 5.206948 3.640079 4.270100 5.741905 20 H 0.968844 5.617423 3.661522 7.576586 3.596915 21 H 4.913181 0.970199 3.528385 9.642417 7.987002 22 H 2.958793 7.186303 4.606486 5.422665 1.012346 23 H 4.546189 8.571419 5.811743 4.615540 1.012512 24 H 2.103140 5.184980 2.304816 5.061964 2.511791 25 H 2.092999 3.964159 3.362752 8.526747 5.331838 26 H 2.084467 4.077670 2.813641 6.932568 4.224326 27 H 4.759794 2.832549 2.071947 6.594010 6.364289 28 H 2.724550 2.576912 2.048501 8.405695 6.007496 29 H 4.024735 2.087997 3.297651 8.521496 6.682719 30 H 5.315580 2.495761 3.295330 7.168704 6.941570 31 H 4.098949 3.311986 2.815368 6.247147 5.402492 32 H 6.476020 5.051400 4.076733 5.190107 6.783158 6 7 8 9 10 6 N 0.000000 7 N 2.488330 0.000000 8 N 4.090426 2.393068 0.000000 9 N 2.253791 3.578807 3.764443 0.000000 10 C 4.167714 3.457941 5.713244 6.231621 0.000000 11 C 1.451807 3.174736 5.239383 3.637220 3.400693 12 C 3.507253 3.729681 6.118828 5.745703 1.529369 13 C 3.685066 4.541520 6.817550 5.816376 2.554386 14 C 2.527141 3.872478 5.913033 4.451912 3.225274 15 C 3.659799 1.389916 1.293380 4.080247 4.506244 16 C 1.374367 1.376593 2.731848 2.262104 4.169933 17 C 3.606605 2.871037 1.420622 2.586778 6.265376 18 C 2.214896 2.426651 2.420409 1.384143 5.518876 19 C 1.395034 3.549720 4.494037 1.304007 5.537427 20 H 5.248410 3.629297 5.466199 7.044137 1.964697 21 H 5.137179 6.197596 8.539432 7.272186 3.860362 22 H 4.952435 2.510203 3.140409 5.932640 3.817269 23 H 5.622976 3.199097 2.422225 5.987162 5.436884 24 H 2.806866 1.018789 3.270306 4.340687 2.683671 25 H 5.201605 4.522751 6.712880 7.289694 1.099504 26 H 3.937969 3.139447 5.229776 5.817233 1.100759 27 H 2.060071 4.109870 6.056396 3.924033 4.254624 28 H 4.323773 4.552300 6.936957 6.567844 2.154307 29 H 4.520453 5.066824 7.274074 6.560252 2.630036 30 H 3.044826 4.778466 6.638223 4.627585 4.267990 31 H 2.646733 3.455697 5.326577 4.329041 3.114158 32 H 2.158215 4.541645 5.572739 2.129728 6.099703 11 12 13 14 15 11 C 0.000000 12 C 2.354382 0.000000 13 C 2.379622 1.545259 0.000000 14 C 1.537337 2.383611 1.528075 0.000000 15 C 4.535426 5.025086 5.869332 5.179928 0.000000 16 C 2.555540 3.982271 4.461915 3.428790 2.325885 17 C 4.970547 6.366860 6.850332 5.713813 2.375444 18 C 3.638333 5.333813 5.674320 4.457678 2.713501 19 C 2.532197 4.807563 4.748695 3.409632 4.447405 20 H 4.849479 3.220266 4.494343 5.016971 4.176763 21 H 3.688416 2.653625 1.960678 3.220744 7.553896 22 H 5.334317 4.871856 5.907978 5.688740 2.042038 23 H 6.353996 6.338329 7.325152 6.863649 1.994708 24 H 3.041709 3.014051 4.087855 3.757976 2.094589 25 H 4.304224 2.150007 2.897041 3.904602 5.489003 26 H 3.396137 2.171698 2.690046 2.953888 4.110290 27 H 1.096424 2.962300 2.833071 2.179742 5.438492 28 H 3.107506 1.096936 2.199589 3.294479 5.806288 29 H 3.351652 2.206216 1.100593 2.199679 6.297197 30 H 2.205760 3.345669 2.182238 1.092134 6.044652 31 H 2.171990 2.801856 2.178433 1.094523 4.625607 32 H 2.805643 5.159027 4.871944 3.558928 5.511938 16 17 18 19 20 16 C 0.000000 17 C 2.464286 0.000000 18 C 1.379505 1.467129 0.000000 19 C 2.193298 3.577210 2.134733 0.000000 20 H 4.791267 6.390608 6.035604 6.619475 0.000000 21 H 6.083286 8.538059 7.287075 6.069807 5.606981 22 H 3.858967 4.383660 4.625948 6.041733 2.785178 23 H 4.313950 3.841928 4.603123 6.438627 4.422606 24 H 2.092479 3.847840 3.321704 4.069215 2.765961 25 H 5.258921 7.322748 6.599531 6.551687 2.243460 26 H 3.817928 5.758491 5.072444 5.233197 2.459490 27 H 3.341180 5.634601 4.228202 2.673672 5.711081 28 H 4.843048 7.219497 6.190952 5.581751 3.476879 29 H 5.140008 7.411475 6.336406 5.575655 4.563585 30 H 4.115577 6.249987 4.924179 3.522526 6.098568 31 H 3.158327 5.222911 4.130381 3.542107 4.765313 32 H 3.222189 4.605586 3.191983 1.082237 7.363612 21 22 23 24 25 21 H 0.000000 22 H 7.500211 0.000000 23 H 8.971046 1.694981 0.000000 24 H 5.600203 2.417726 3.507476 0.000000 25 H 3.834936 4.526845 6.206368 3.738577 0.000000 26 H 4.365382 3.528975 5.081078 2.644600 1.779436 27 H 3.592380 6.327857 7.292459 3.960640 5.065596 28 H 2.399587 5.520309 7.008301 3.721059 2.408768 29 H 2.366947 6.082324 7.576742 4.621589 2.635349 30 H 3.444555 6.699703 7.793443 4.773536 4.848819 31 H 4.079703 5.082519 6.215433 3.496211 3.828157 32 H 5.944272 7.035772 7.505784 4.951581 7.045445 26 27 28 29 30 26 H 0.000000 27 H 4.390688 0.000000 28 H 3.064355 3.426273 0.000000 29 H 2.591156 3.893739 2.801751 0.000000 30 H 3.963273 2.426680 4.127984 2.711236 0.000000 31 H 2.485086 3.055450 3.855028 2.444392 1.778961 32 H 5.857073 2.556787 5.844800 5.736686 3.374692 31 32 31 H 0.000000 32 H 3.918093 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.536955 2.691961 -0.482682 2 8 0 -4.291715 -1.263983 0.048145 3 8 0 -1.676142 0.037069 -0.955788 4 8 0 4.579674 -0.874659 0.272897 5 7 0 2.024105 2.965571 0.004797 6 7 0 0.047158 -1.399339 -0.313226 7 7 0 0.922238 0.918689 -0.083509 8 7 0 3.292953 1.031548 0.222679 9 7 0 2.009477 -2.490782 -0.119244 10 6 0 -2.345164 1.934580 0.415897 11 6 0 -1.393772 -1.233069 -0.375031 12 6 0 -2.792080 0.659640 -0.300876 13 6 0 -3.358075 -0.395990 0.675402 14 6 0 -2.116497 -1.232410 0.981831 15 6 0 2.133729 1.583361 0.066045 16 6 0 1.028319 -0.452644 -0.140089 17 6 0 3.472911 -0.376293 0.161319 18 6 0 2.225716 -1.127193 -0.020675 19 6 0 0.723977 -2.619076 -0.296627 20 1 0 -1.509747 3.610985 -0.177211 21 1 0 -5.047068 -0.738591 -0.259576 22 1 0 1.196029 3.359779 0.433438 23 1 0 2.883903 3.418042 0.289750 24 1 0 0.123159 1.400787 -0.492144 25 1 0 -3.238821 2.498250 0.720136 26 1 0 -1.777854 1.681899 1.324732 27 1 0 -1.782362 -2.031201 -1.018560 28 1 0 -3.519937 0.921181 -1.078750 29 1 0 -3.788744 0.067210 1.576110 30 1 0 -2.379682 -2.235414 1.324575 31 1 0 -1.491359 -0.751333 1.740612 32 1 0 0.187671 -3.549949 -0.427350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6587078 0.2828869 0.2073153 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1532.5230784941 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -963.510663948 A.U. after 12 cycles Convg = 0.2613D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000654250 RMS 0.000140719 Step number 18 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.49D-01 RLast= 8.53D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00276 0.00394 0.00543 0.00678 0.01295 Eigenvalues --- 0.01452 0.01592 0.02081 0.02101 0.02343 Eigenvalues --- 0.02425 0.02494 0.02920 0.02980 0.03066 Eigenvalues --- 0.03174 0.03315 0.03473 0.04343 0.04775 Eigenvalues --- 0.04850 0.05120 0.05280 0.05413 0.05804 Eigenvalues --- 0.05930 0.06042 0.06165 0.06520 0.07030 Eigenvalues --- 0.07300 0.07922 0.08204 0.09656 0.11268 Eigenvalues --- 0.11877 0.13985 0.14308 0.15652 0.15856 Eigenvalues --- 0.16002 0.16018 0.16325 0.16500 0.17032 Eigenvalues --- 0.20605 0.21093 0.22335 0.23397 0.24064 Eigenvalues --- 0.24658 0.25024 0.25097 0.25224 0.25427 Eigenvalues --- 0.25572 0.27478 0.27791 0.29057 0.33952 Eigenvalues --- 0.34122 0.34311 0.34510 0.34541 0.34542 Eigenvalues --- 0.34699 0.35802 0.39077 0.39423 0.39723 Eigenvalues --- 0.41026 0.41781 0.44300 0.45469 0.46418 Eigenvalues --- 0.50383 0.51188 0.51283 0.51382 0.53741 Eigenvalues --- 0.56354 0.59040 0.60368 0.61090 0.61489 Eigenvalues --- 0.62370 0.64993 0.71496 0.79296 0.97514 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.498 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.11763 0.10719 -0.50665 0.15271 0.20085 DIIS coeff's: -0.09296 0.04730 -0.02608 Cosine: 0.520 > 0.500 Length: 2.384 GDIIS step was calculated using 8 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00880004 RMS(Int)= 0.00002539 Iteration 2 RMS(Cart)= 0.00003182 RMS(Int)= 0.00002026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69528 0.00016 0.00006 0.00034 0.00040 2.69568 R2 1.83085 0.00001 0.00000 0.00002 0.00002 1.83087 R3 2.68484 0.00025 -0.00001 0.00037 0.00036 2.68520 R4 1.83341 -0.00003 -0.00000 -0.00004 -0.00004 1.83337 R5 2.69262 0.00005 0.00006 0.00024 0.00030 2.69292 R6 2.71347 -0.00005 0.00001 0.00026 0.00026 2.71372 R7 2.30341 0.00022 0.00008 0.00016 0.00024 2.30365 R8 2.62275 -0.00061 -0.00018 -0.00060 -0.00078 2.62197 R9 1.91306 0.00019 -0.00014 0.00017 0.00003 1.91309 R10 1.91337 0.00029 -0.00014 0.00027 0.00013 1.91350 R11 2.74352 -0.00006 0.00011 0.00045 0.00055 2.74407 R12 2.59718 -0.00041 -0.00049 0.00001 -0.00049 2.59669 R13 2.63623 0.00010 -0.00002 0.00006 0.00004 2.63627 R14 2.62656 0.00044 -0.00014 0.00011 -0.00004 2.62652 R15 2.60138 0.00012 -0.00030 0.00018 -0.00014 2.60124 R16 1.92523 0.00018 0.00009 -0.00016 -0.00007 1.92516 R17 2.44413 0.00035 0.00012 0.00035 0.00048 2.44461 R18 2.68459 -0.00047 0.00021 -0.00057 -0.00035 2.68424 R19 2.61565 0.00025 -0.00001 0.00012 0.00011 2.61576 R20 2.46422 0.00009 0.00019 -0.00010 0.00009 2.46431 R21 2.89009 -0.00009 -0.00063 0.00026 -0.00037 2.88972 R22 2.07776 -0.00000 -0.00001 0.00001 -0.00000 2.07776 R23 2.08013 0.00006 0.00007 -0.00004 0.00003 2.08016 R24 2.90515 -0.00019 -0.00025 -0.00041 -0.00064 2.90450 R25 2.07194 -0.00007 -0.00003 -0.00011 -0.00015 2.07180 R26 2.92012 -0.00008 -0.00001 -0.00031 -0.00033 2.91978 R27 2.07291 0.00009 0.00004 0.00020 0.00025 2.07315 R28 2.88764 0.00000 -0.00015 0.00006 -0.00009 2.88755 R29 2.07982 -0.00004 0.00001 -0.00009 -0.00009 2.07973 R30 2.06384 -0.00003 0.00001 -0.00008 -0.00007 2.06376 R31 2.06835 -0.00001 -0.00002 0.00003 0.00001 2.06836 R32 2.60689 -0.00016 -0.00005 -0.00004 -0.00010 2.60679 R33 2.77247 0.00065 -0.00022 0.00074 0.00054 2.77301 R34 2.04513 0.00024 0.00004 0.00024 0.00028 2.04541 A1 1.89757 -0.00015 -0.00052 -0.00013 -0.00065 1.89692 A2 1.89738 0.00008 0.00010 0.00031 0.00041 1.89779 A3 1.93329 -0.00015 -0.00018 -0.00032 -0.00056 1.93273 A4 2.01942 0.00016 0.00035 0.00050 0.00078 2.02021 A5 1.94503 -0.00016 -0.00016 -0.00046 -0.00068 1.94435 A6 1.98387 0.00001 0.00030 0.00018 0.00039 1.98426 A7 2.25884 -0.00056 -0.00073 0.00001 -0.00072 2.25812 A8 2.19219 0.00050 0.00045 -0.00004 0.00042 2.19261 A9 1.82803 0.00006 0.00015 -0.00009 0.00004 1.82808 A10 1.99724 -0.00008 -0.00015 0.00068 0.00053 1.99777 A11 2.09500 0.00018 0.00096 0.00084 0.00193 2.09692 A12 2.11222 -0.00008 -0.00055 0.00061 0.00013 2.11235 A13 2.13071 0.00013 -0.00008 0.00023 0.00015 2.13086 A14 1.83446 -0.00002 -0.00002 0.00024 0.00023 1.83469 A15 1.88914 -0.00002 -0.00032 0.00048 0.00016 1.88931 A16 1.94192 0.00011 -0.00000 0.00027 0.00027 1.94219 A17 1.92839 -0.00001 0.00028 -0.00033 -0.00005 1.92834 A18 1.89604 -0.00017 -0.00051 -0.00018 -0.00069 1.89535 A19 1.92431 0.00010 0.00025 0.00019 0.00044 1.92475 A20 1.88401 -0.00001 0.00030 -0.00042 -0.00013 1.88388 A21 1.89244 -0.00016 -0.00032 0.00019 -0.00012 1.89232 A22 1.84024 0.00013 -0.00013 0.00004 -0.00010 1.84013 A23 1.91711 0.00000 -0.00027 0.00004 -0.00023 1.91687 A24 2.01426 -0.00008 -0.00027 -0.00057 -0.00083 2.01342 A25 1.86856 0.00012 0.00026 0.00065 0.00091 1.86947 A26 1.93021 -0.00001 0.00069 -0.00035 0.00034 1.93055 A27 1.92634 -0.00008 -0.00019 -0.00001 -0.00019 1.92615 A28 1.85108 0.00008 -0.00009 -0.00018 -0.00031 1.85077 A29 1.87090 0.00000 0.00024 0.00014 0.00039 1.87129 A30 1.96105 -0.00000 0.00052 -0.00008 0.00045 1.96150 A31 1.90444 0.00003 -0.00008 -0.00005 -0.00013 1.90431 A32 1.94751 -0.00003 -0.00042 0.00019 -0.00022 1.94729 A33 1.95964 0.00003 -0.00037 0.00036 0.00000 1.95964 A34 1.86300 -0.00004 -0.00009 -0.00027 -0.00036 1.86264 A35 1.94045 0.00001 0.00030 -0.00038 -0.00008 1.94037 A36 1.77524 0.00000 -0.00025 -0.00012 -0.00038 1.77485 A37 1.95289 -0.00002 0.00023 0.00000 0.00023 1.95313 A38 1.96513 0.00002 0.00011 0.00044 0.00056 1.96569 A39 1.77748 -0.00005 -0.00033 -0.00039 -0.00073 1.77675 A40 1.97130 0.00002 0.00026 0.00032 0.00059 1.97189 A41 1.92149 -0.00004 -0.00041 -0.00066 -0.00107 1.92042 A42 1.94962 0.00009 0.00021 0.00078 0.00099 1.95061 A43 1.94175 -0.00003 -0.00005 -0.00034 -0.00039 1.94136 A44 1.90047 0.00001 0.00027 0.00023 0.00049 1.90096 A45 1.98521 0.00014 0.00008 0.00046 0.00055 1.98576 A46 2.09559 -0.00002 -0.00018 0.00008 -0.00009 2.09550 A47 2.20213 -0.00012 0.00010 -0.00055 -0.00048 2.20165 A48 2.26056 -0.00033 -0.00045 0.00021 -0.00021 2.26035 A49 1.86894 0.00021 0.00011 0.00025 0.00036 1.86930 A50 2.15369 0.00012 0.00035 -0.00046 -0.00016 2.15353 A51 2.11326 0.00011 -0.00000 0.00016 0.00015 2.11342 A52 2.18214 -0.00012 0.00004 -0.00028 -0.00024 2.18191 A53 1.98765 0.00001 -0.00000 0.00013 0.00014 1.98779 A54 1.91766 -0.00013 -0.00005 -0.00031 -0.00037 1.91729 A55 2.27294 0.00019 0.00016 0.00032 0.00048 2.27342 A56 2.09248 -0.00007 -0.00010 -0.00001 -0.00014 2.09234 A57 1.97564 -0.00012 -0.00013 -0.00008 -0.00024 1.97540 A58 2.10621 0.00000 0.00013 -0.00009 0.00002 2.10622 A59 2.20133 0.00012 0.00008 0.00016 0.00021 2.20154 D1 2.79589 -0.00009 -0.00159 -0.00093 -0.00253 2.79336 D2 0.71383 0.00006 -0.00076 -0.00118 -0.00194 0.71189 D3 -1.37867 0.00001 -0.00132 -0.00060 -0.00192 -1.38059 D4 -1.08814 -0.00003 0.00062 -0.00010 0.00050 -1.08764 D5 -3.01902 -0.00003 0.00113 0.00001 0.00115 -3.01787 D6 1.11481 -0.00003 0.00087 -0.00012 0.00075 1.11556 D7 -2.46110 0.00007 -0.00022 0.00028 0.00006 -2.46104 D8 -0.29446 -0.00004 -0.00079 -0.00027 -0.00107 -0.29552 D9 1.78565 0.00002 -0.00020 -0.00064 -0.00084 1.78480 D10 2.00750 0.00001 0.00040 -0.00080 -0.00041 2.00710 D11 -0.12092 0.00001 -0.00006 -0.00059 -0.00066 -0.12157 D12 -2.20356 0.00000 0.00035 -0.00079 -0.00044 -2.20400 D13 0.65150 -0.00002 0.00007 -0.00031 -0.00028 0.65121 D14 -2.51288 -0.00004 0.00010 -0.00114 -0.00107 -2.51395 D15 2.95339 -0.00001 0.00037 -0.00003 0.00036 2.95375 D16 -0.21098 -0.00003 0.00040 -0.00086 -0.00043 -0.21141 D17 0.55738 -0.00003 -0.00280 -0.00563 -0.00843 0.54896 D18 -1.50147 -0.00003 -0.00223 -0.00546 -0.00768 -1.50915 D19 2.62485 -0.00005 -0.00315 -0.00512 -0.00827 2.61659 D20 -2.69690 -0.00004 -0.00450 -0.00736 -0.01186 -2.70876 D21 1.52744 -0.00004 -0.00393 -0.00719 -0.01112 1.51632 D22 -0.62943 -0.00006 -0.00485 -0.00685 -0.01170 -0.64113 D23 -0.09993 -0.00001 -0.00002 -0.00162 -0.00165 -0.10158 D24 3.04045 -0.00004 -0.00246 -0.00010 -0.00257 3.03788 D25 3.13635 -0.00003 0.00136 -0.00017 0.00120 3.13755 D26 -0.00646 -0.00006 -0.00108 0.00136 0.00029 -0.00617 D27 -3.04205 0.00004 0.00087 0.00030 0.00115 -3.04090 D28 0.10420 0.00006 0.00176 0.00161 0.00336 0.10756 D29 0.00959 -0.00002 -0.00056 -0.00108 -0.00164 0.00796 D30 -3.12734 0.00001 0.00032 0.00023 0.00057 -3.12677 D31 3.04911 -0.00005 -0.00033 -0.00049 -0.00082 3.04829 D32 -0.06807 -0.00003 -0.00036 0.00039 0.00002 -0.06804 D33 0.31903 -0.00008 -0.00135 -0.00590 -0.00729 0.31174 D34 -2.79814 -0.00006 -0.00138 -0.00502 -0.00645 -2.80460 D35 -3.11147 0.00001 -0.00102 0.00155 0.00055 -3.11093 D36 0.03151 0.00005 0.00178 -0.00019 0.00160 0.03311 D37 -0.38586 0.00012 0.00054 0.00708 0.00755 -0.37831 D38 2.75713 0.00015 0.00334 0.00533 0.00860 2.76573 D39 -3.03268 -0.00004 -0.00098 0.00043 -0.00057 -3.03325 D40 0.08309 -0.00006 -0.00095 -0.00049 -0.00145 0.08164 D41 3.10404 -0.00015 -0.00220 -0.00061 -0.00279 3.10125 D42 -0.05408 0.00013 0.00084 0.00034 0.00119 -0.05289 D43 0.00393 -0.00012 -0.00258 0.00058 -0.00199 0.00194 D44 -3.12198 -0.00006 -0.00042 0.00059 0.00020 -3.12179 D45 -0.00839 0.00008 0.00192 0.00032 0.00224 -0.00615 D46 3.12824 0.00006 0.00095 -0.00108 -0.00011 3.12813 D47 0.82149 -0.00000 0.00133 0.00409 0.00543 0.82692 D48 2.88363 0.00004 0.00142 0.00380 0.00521 2.88884 D49 -1.23007 0.00002 0.00119 0.00396 0.00515 -1.22492 D50 2.93225 0.00001 0.00085 0.00459 0.00544 2.93770 D51 -1.28879 0.00005 0.00093 0.00430 0.00523 -1.28356 D52 0.88070 0.00004 0.00070 0.00446 0.00516 0.88586 D53 -1.28967 -0.00003 0.00104 0.00408 0.00513 -1.28454 D54 0.77247 0.00001 0.00113 0.00379 0.00491 0.77738 D55 2.94196 -0.00001 0.00090 0.00395 0.00484 2.94681 D56 0.58734 0.00002 0.00135 0.00094 0.00228 0.58963 D57 2.68072 0.00010 0.00152 0.00178 0.00331 2.68403 D58 -1.47398 0.00010 0.00175 0.00182 0.00357 -1.47041 D59 2.67512 -0.00014 0.00070 0.00088 0.00157 2.67669 D60 -1.51468 -0.00006 0.00087 0.00172 0.00259 -1.51209 D61 0.61380 -0.00006 0.00110 0.00176 0.00286 0.61665 D62 -1.48403 -0.00005 0.00140 0.00105 0.00244 -1.48159 D63 0.60935 0.00003 0.00157 0.00189 0.00346 0.61282 D64 2.73783 0.00003 0.00180 0.00193 0.00373 2.74156 D65 -1.50280 0.00002 0.00129 0.00137 0.00266 -1.50014 D66 0.48264 -0.00001 0.00090 0.00114 0.00204 0.48469 D67 2.58419 0.00000 0.00099 0.00159 0.00258 2.58677 D68 2.67429 0.00007 0.00128 0.00155 0.00283 2.67712 D69 -1.62345 0.00004 0.00090 0.00132 0.00221 -1.62124 D70 0.47810 0.00005 0.00099 0.00176 0.00275 0.48085 D71 0.52883 0.00006 0.00131 0.00153 0.00284 0.53167 D72 2.51428 0.00002 0.00092 0.00130 0.00222 2.51650 D73 -1.66736 0.00004 0.00102 0.00175 0.00276 -1.66460 D74 1.42074 0.00005 -0.00188 -0.00102 -0.00290 1.41784 D75 -0.68783 0.00001 -0.00209 -0.00155 -0.00365 -0.69148 D76 -2.81569 -0.00005 -0.00255 -0.00215 -0.00471 -2.82039 D77 -0.63560 0.00002 -0.00133 -0.00127 -0.00259 -0.63819 D78 -2.74417 -0.00001 -0.00154 -0.00179 -0.00333 -2.74751 D79 1.41116 -0.00007 -0.00200 -0.00240 -0.00439 1.40676 D80 -2.72853 0.00004 -0.00150 -0.00141 -0.00290 -2.73144 D81 1.44608 0.00000 -0.00171 -0.00193 -0.00365 1.44244 D82 -0.68177 -0.00006 -0.00217 -0.00254 -0.00471 -0.68648 D83 0.00184 0.00011 0.00229 -0.00125 0.00103 0.00287 D84 3.12962 0.00006 0.00040 -0.00126 -0.00088 3.12874 D85 -3.14087 0.00008 0.00001 0.00016 0.00018 -3.14069 D86 -0.01309 0.00004 -0.00188 0.00015 -0.00173 -0.01482 D87 -0.01328 0.00011 0.00132 0.00078 0.00210 -0.01118 D88 -3.13786 0.00018 0.00366 0.00080 0.00447 -3.13339 D89 -3.13759 -0.00019 -0.00185 -0.00021 -0.00207 -3.13966 D90 0.02102 -0.00012 0.00049 -0.00019 0.00030 0.02132 Item Value Threshold Converged? Maximum Force 0.000654 0.002500 YES RMS Force 0.000141 0.001667 YES Maximum Displacement 0.038437 0.010000 NO RMS Displacement 0.008802 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.849881 0.000000 3 O 2.702953 3.087208 0.000000 4 O 7.123299 8.880781 6.438240 0.000000 5 N 3.603353 7.601545 4.807914 4.620384 0.000000 6 N 4.395864 4.353106 2.333915 4.600522 4.801893 7 N 3.060259 5.653102 2.872500 4.088856 2.326347 8 N 5.156490 7.925232 5.197966 2.300437 2.323132 9 N 6.295370 6.417773 4.547905 3.061942 5.457703 10 C 1.426492 3.763098 2.434879 7.471569 4.511558 11 C 3.932677 2.925650 1.425034 6.019419 5.425974 12 C 2.395714 2.463955 1.436041 7.549895 5.346317 13 C 3.768287 1.420946 2.382382 7.962358 6.386468 14 C 4.230432 2.367144 2.357690 6.743378 5.983765 15 C 3.873629 7.027378 4.230331 3.474114 1.387487 16 C 4.076898 5.382811 2.864011 3.600236 3.563282 17 C 5.912433 7.813933 5.282512 1.219038 3.645436 18 C 5.385181 6.516481 4.176705 2.385821 4.097786 19 C 5.780952 5.202519 3.642621 4.270762 5.741849 20 H 0.968855 5.616756 3.663967 7.580948 3.602116 21 H 4.912741 0.970177 3.526317 9.640116 7.985922 22 H 2.949568 7.187809 4.597062 5.423356 1.012363 23 H 4.543220 8.571663 5.803948 4.614565 1.012581 24 H 2.108507 5.181472 2.295970 5.063305 2.512943 25 H 2.093371 3.963614 3.362750 8.523354 5.337998 26 H 2.084626 4.080522 2.811306 6.926134 4.232946 27 H 4.762409 2.827222 2.071864 6.595293 6.359452 28 H 2.722134 2.577410 2.049001 8.403773 5.999624 29 H 4.026224 2.088072 3.298074 8.523836 6.695590 30 H 5.317434 2.497605 3.295982 7.168259 6.948716 31 H 4.097820 3.312341 2.812546 6.247128 5.413181 32 H 6.482259 5.046079 4.080996 5.191020 6.783161 6 7 8 9 10 6 N 0.000000 7 N 2.487907 0.000000 8 N 4.090424 2.392982 0.000000 9 N 2.253668 3.578459 3.764778 0.000000 10 C 4.167234 3.459755 5.712111 6.228444 0.000000 11 C 1.452100 3.173673 5.238888 3.637523 3.400043 12 C 3.507329 3.727970 6.116511 5.744850 1.529175 13 C 3.684520 4.545197 6.819756 5.813402 2.554464 14 C 2.526430 3.877750 5.916413 4.447710 3.223508 15 C 3.659734 1.389896 1.293633 4.080609 4.506857 16 C 1.374109 1.376516 2.732037 2.261809 4.169601 17 C 3.606784 2.870750 1.420439 2.587377 6.262853 18 C 2.214941 2.426433 2.420605 1.384199 5.516506 19 C 1.395053 3.549468 4.494407 1.304057 5.534959 20 H 5.254021 3.635112 5.470081 7.049339 1.964460 21 H 5.134316 6.195878 8.537525 7.268661 3.862304 22 H 4.952921 2.511017 3.140853 5.933375 3.819071 23 H 5.622330 3.198871 2.421277 5.986592 5.438685 24 H 2.805576 1.018749 3.271723 4.340883 2.687925 25 H 5.199911 4.525281 6.712340 7.284822 1.099503 26 H 3.934248 3.143119 5.228124 5.808444 1.100773 27 H 2.060942 4.106234 6.054790 3.927580 4.253616 28 H 4.324409 4.547120 6.932168 6.568974 2.154134 29 H 4.521157 5.075751 7.280823 6.557204 2.631249 30 H 3.043321 4.783396 6.641487 4.621556 4.266341 31 H 2.645402 3.463687 5.331467 4.322818 3.108910 32 H 2.158366 4.541480 5.573267 2.130018 6.097181 11 12 13 14 15 11 C 0.000000 12 C 2.354175 0.000000 13 C 2.378616 1.545083 0.000000 14 C 1.536997 2.383066 1.528027 0.000000 15 C 4.534567 5.022716 5.872836 5.185014 0.000000 16 C 2.555143 3.981285 4.462978 3.430619 2.326203 17 C 4.970520 6.364999 6.850467 5.714351 2.375600 18 C 3.638380 5.332536 5.673462 4.456675 2.713890 19 C 2.532747 4.807444 4.745081 3.404040 4.447745 20 H 4.852716 3.219732 4.494187 5.017854 4.181154 21 H 3.685149 2.653759 1.961101 3.220672 7.552160 22 H 5.333576 4.868179 5.914604 5.697758 2.042167 23 H 6.352641 6.335543 7.330158 6.870162 1.993951 24 H 3.038432 3.011229 4.089621 3.760924 2.095665 25 H 4.302143 2.149323 2.894059 3.899729 5.490833 26 H 3.393752 2.171856 2.692599 2.952164 4.112722 27 H 1.096348 2.961516 2.830897 2.179631 5.435334 28 H 3.107863 1.097065 2.199374 3.294633 5.800171 29 H 3.351457 2.206194 1.100547 2.199994 6.306332 30 H 2.205840 3.346126 2.182870 1.092095 6.049731 31 H 2.170915 2.798641 2.178119 1.094530 4.633306 32 H 2.806529 5.159523 4.866864 3.551066 5.512366 16 17 18 19 20 16 C 0.000000 17 C 2.464389 0.000000 18 C 1.379451 1.467413 0.000000 19 C 2.193147 3.577834 2.135002 0.000000 20 H 4.797062 6.395018 6.040795 6.624974 0.000000 21 H 6.080879 8.535622 7.284266 6.066037 5.605852 22 H 3.859856 4.383971 4.626635 6.042428 2.781642 23 H 4.313606 3.840809 4.602503 6.438179 4.425214 24 H 2.092450 3.849138 3.322497 4.068834 2.775958 25 H 5.258163 7.319817 6.596270 6.547291 2.242823 26 H 3.815484 5.752690 5.065888 5.225220 2.459918 27 H 3.340086 5.635149 4.229479 2.678357 5.713381 28 H 4.841114 7.217075 6.190061 5.584150 3.473814 29 H 5.143999 7.414238 6.337218 5.571366 4.563757 30 H 4.116780 6.249902 4.922209 3.514693 6.099218 31 H 3.160765 5.223271 4.128472 3.534427 4.763433 32 H 3.222158 4.606423 3.192416 1.082386 7.369144 21 22 23 24 25 21 H 0.000000 22 H 7.499921 0.000000 23 H 8.970042 1.695268 0.000000 24 H 5.595877 2.417424 3.508513 0.000000 25 H 3.836681 4.531560 6.210795 3.743775 0.000000 26 H 4.370050 3.539774 5.087386 2.651799 1.779363 27 H 3.586484 6.323416 7.287940 3.953935 5.063291 28 H 2.399514 5.509564 7.000089 3.713920 2.409679 29 H 2.367597 6.097304 7.589148 4.628938 2.631478 30 H 3.446350 6.709631 7.800381 4.775900 4.843764 31 H 4.080100 5.096015 6.225402 3.501773 3.819648 32 H 5.940038 7.036547 7.505453 4.950981 7.040478 26 27 28 29 30 26 H 0.000000 27 H 4.388396 0.000000 28 H 3.064821 3.426111 0.000000 29 H 2.597433 3.891822 2.800649 0.000000 30 H 3.961257 2.428031 4.129794 2.710922 0.000000 31 H 2.479622 3.055246 3.852416 2.445745 1.779249 32 H 5.848590 2.563784 5.848931 5.729548 3.363146 31 32 31 H 0.000000 32 H 3.908113 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.538014 2.698262 -0.464118 2 8 0 -4.290243 -1.263798 0.034552 3 8 0 -1.673547 0.043336 -0.952950 4 8 0 4.578744 -0.876157 0.277633 5 7 0 2.026526 2.964681 -0.008897 6 7 0 0.046674 -1.399324 -0.315193 7 7 0 0.923237 0.918256 -0.091274 8 7 0 3.293308 1.030743 0.219325 9 7 0 2.007206 -2.492016 -0.111831 10 6 0 -2.343298 1.932128 0.429994 11 6 0 -1.394198 -1.230870 -0.379291 12 6 0 -2.790320 0.662827 -0.296244 13 6 0 -3.359564 -0.399048 0.671053 14 6 0 -2.118644 -1.236805 0.976254 15 6 0 2.134626 1.583049 0.058386 16 6 0 1.028239 -0.453281 -0.142836 17 6 0 3.472150 -0.377345 0.164980 18 6 0 2.224627 -1.128306 -0.016811 19 6 0 0.721869 -2.619857 -0.291081 20 1 0 -1.513514 3.615038 -0.151707 21 1 0 -5.044601 -0.737222 -0.273514 22 1 0 1.197891 3.362190 0.415639 23 1 0 2.886517 3.416928 0.276073 24 1 0 0.122497 1.399274 -0.497830 25 1 0 -3.237353 2.491589 0.740762 26 1 0 -1.773709 1.673032 1.335609 27 1 0 -1.783201 -2.024252 -1.028290 28 1 0 -3.516460 0.930740 -1.073737 29 1 0 -3.794142 0.058046 1.572947 30 1 0 -2.381470 -2.241268 1.314851 31 1 0 -1.494359 -0.757872 1.737100 32 1 0 0.184821 -3.550705 -0.420164 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6585029 0.2830247 0.2072945 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1532.5725442468 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -963.510675978 A.U. after 10 cycles Convg = 0.8376D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000490119 RMS 0.000086493 Step number 19 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.15D+00 RLast= 3.81D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00244 0.00389 0.00535 0.00610 0.01264 Eigenvalues --- 0.01462 0.01586 0.01979 0.02126 0.02334 Eigenvalues --- 0.02424 0.02493 0.02917 0.02997 0.03093 Eigenvalues --- 0.03132 0.03333 0.03489 0.04336 0.04776 Eigenvalues --- 0.04789 0.05121 0.05356 0.05585 0.05846 Eigenvalues --- 0.05981 0.06150 0.06194 0.06514 0.07090 Eigenvalues --- 0.07352 0.07935 0.08205 0.09697 0.11267 Eigenvalues --- 0.11837 0.13830 0.14302 0.15660 0.15856 Eigenvalues --- 0.16003 0.16014 0.16069 0.16474 0.17072 Eigenvalues --- 0.20532 0.21028 0.22397 0.23357 0.24049 Eigenvalues --- 0.24539 0.24984 0.25068 0.25182 0.25229 Eigenvalues --- 0.25457 0.27476 0.27660 0.29060 0.33941 Eigenvalues --- 0.34115 0.34271 0.34423 0.34534 0.34544 Eigenvalues --- 0.34657 0.34804 0.39037 0.39423 0.39807 Eigenvalues --- 0.40783 0.41773 0.44113 0.44603 0.46379 Eigenvalues --- 0.48340 0.51129 0.51292 0.51380 0.53607 Eigenvalues --- 0.56000 0.57761 0.60370 0.60954 0.61383 Eigenvalues --- 0.61889 0.64507 0.67450 0.71535 0.97101 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.034 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.73738 -0.50281 -0.34083 -0.00788 0.07387 DIIS coeff's: 0.04477 0.02702 -0.02846 0.00511 -0.00501 DIIS coeff's: -0.00316 Cosine: 0.634 > 0.500 Length: 1.635 GDIIS step was calculated using 11 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00915158 RMS(Int)= 0.00002713 Iteration 2 RMS(Cart)= 0.00003856 RMS(Int)= 0.00001842 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001842 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69568 0.00005 0.00037 -0.00006 0.00031 2.69599 R2 1.83087 -0.00000 -0.00001 0.00001 -0.00000 1.83087 R3 2.68520 0.00012 0.00028 0.00019 0.00046 2.68566 R4 1.83337 -0.00001 -0.00004 0.00002 -0.00002 1.83335 R5 2.69292 0.00004 0.00020 0.00014 0.00034 2.69327 R6 2.71372 0.00002 0.00011 0.00027 0.00038 2.71411 R7 2.30365 0.00007 0.00025 0.00004 0.00028 2.30393 R8 2.62197 -0.00038 -0.00062 -0.00068 -0.00130 2.62067 R9 1.91309 0.00016 0.00006 0.00007 0.00014 1.91323 R10 1.91350 0.00024 0.00014 0.00019 0.00033 1.91383 R11 2.74407 -0.00006 0.00036 0.00015 0.00051 2.74459 R12 2.59669 -0.00016 -0.00068 0.00012 -0.00055 2.59614 R13 2.63627 0.00014 0.00003 0.00024 0.00027 2.63654 R14 2.62652 0.00026 -0.00006 -0.00019 -0.00024 2.62629 R15 2.60124 0.00008 -0.00023 -0.00007 -0.00029 2.60095 R16 1.92516 0.00001 -0.00003 -0.00043 -0.00046 1.92470 R17 2.44461 0.00018 0.00048 0.00019 0.00068 2.44529 R18 2.68424 -0.00047 -0.00029 -0.00092 -0.00122 2.68302 R19 2.61576 0.00018 0.00012 0.00011 0.00022 2.61598 R20 2.46431 0.00003 0.00017 -0.00010 0.00006 2.46437 R21 2.88972 -0.00007 -0.00052 -0.00047 -0.00099 2.88873 R22 2.07776 0.00001 0.00000 0.00005 0.00006 2.07782 R23 2.08016 0.00002 0.00004 -0.00006 -0.00002 2.08014 R24 2.90450 -0.00004 -0.00058 0.00012 -0.00046 2.90404 R25 2.07180 -0.00004 -0.00019 0.00004 -0.00015 2.07165 R26 2.91978 -0.00002 -0.00021 -0.00016 -0.00037 2.91942 R27 2.07315 0.00001 0.00023 -0.00002 0.00021 2.07337 R28 2.88755 0.00000 -0.00012 0.00011 -0.00000 2.88755 R29 2.07973 -0.00003 -0.00005 -0.00009 -0.00015 2.07959 R30 2.06376 -0.00002 -0.00002 -0.00012 -0.00013 2.06363 R31 2.06836 -0.00002 -0.00005 0.00005 0.00001 2.06837 R32 2.60679 -0.00007 -0.00021 0.00018 -0.00003 2.60676 R33 2.77301 0.00049 0.00053 0.00064 0.00116 2.77417 R34 2.04541 0.00013 0.00034 -0.00000 0.00033 2.04575 A1 1.89692 -0.00011 -0.00093 -0.00015 -0.00107 1.89584 A2 1.89779 0.00000 0.00038 -0.00023 0.00015 1.89794 A3 1.93273 -0.00008 -0.00068 0.00009 -0.00060 1.93213 A4 2.02021 0.00008 0.00101 0.00081 0.00178 2.02199 A5 1.94435 -0.00004 -0.00081 0.00095 0.00010 1.94445 A6 1.98426 0.00001 0.00040 0.00087 0.00121 1.98547 A7 2.25812 -0.00025 -0.00094 0.00017 -0.00082 2.25731 A8 2.19261 0.00026 0.00085 -0.00018 0.00064 2.19324 A9 1.82808 -0.00000 0.00007 -0.00012 -0.00007 1.82801 A10 1.99777 -0.00005 0.00050 0.00055 0.00098 1.99875 A11 2.09692 0.00011 0.00234 0.00137 0.00357 2.10050 A12 2.11235 -0.00003 0.00070 0.00034 0.00090 2.11325 A13 2.13086 0.00013 0.00012 0.00036 0.00049 2.13135 A14 1.83469 -0.00004 0.00021 -0.00008 0.00013 1.83481 A15 1.88931 -0.00007 0.00003 -0.00062 -0.00058 1.88872 A16 1.94219 0.00005 0.00024 0.00012 0.00036 1.94255 A17 1.92834 0.00003 0.00012 0.00016 0.00028 1.92862 A18 1.89535 -0.00008 -0.00087 -0.00003 -0.00090 1.89445 A19 1.92475 0.00007 0.00054 0.00006 0.00060 1.92535 A20 1.88388 -0.00000 -0.00008 0.00031 0.00023 1.88411 A21 1.89232 -0.00008 -0.00050 0.00013 -0.00036 1.89196 A22 1.84013 0.00008 0.00034 -0.00011 0.00023 1.84036 A23 1.91687 -0.00003 -0.00027 -0.00042 -0.00069 1.91618 A24 2.01342 -0.00003 -0.00090 -0.00011 -0.00101 2.01241 A25 1.86947 0.00005 0.00069 0.00051 0.00120 1.87068 A26 1.93055 0.00000 0.00059 -0.00004 0.00055 1.93110 A27 1.92615 -0.00004 0.00001 -0.00068 -0.00066 1.92549 A28 1.85077 0.00004 -0.00002 0.00037 0.00034 1.85111 A29 1.87129 -0.00000 0.00020 -0.00009 0.00011 1.87141 A30 1.96150 0.00003 0.00079 0.00017 0.00096 1.96246 A31 1.90431 -0.00002 -0.00055 -0.00018 -0.00073 1.90357 A32 1.94729 -0.00000 -0.00043 0.00039 -0.00004 1.94725 A33 1.95964 -0.00001 -0.00002 -0.00026 -0.00029 1.95936 A34 1.86264 -0.00004 -0.00060 0.00014 -0.00046 1.86218 A35 1.94037 0.00001 -0.00012 -0.00018 -0.00030 1.94007 A36 1.77485 0.00002 0.00001 0.00014 0.00014 1.77499 A37 1.95313 -0.00000 0.00024 0.00008 0.00032 1.95345 A38 1.96569 0.00001 0.00049 0.00011 0.00060 1.96629 A39 1.77675 -0.00003 -0.00070 0.00063 -0.00008 1.77668 A40 1.97189 0.00002 0.00059 -0.00002 0.00057 1.97246 A41 1.92042 -0.00002 -0.00101 -0.00019 -0.00120 1.91922 A42 1.95061 0.00006 0.00102 0.00013 0.00115 1.95176 A43 1.94136 -0.00003 -0.00033 -0.00056 -0.00090 1.94046 A44 1.90096 0.00000 0.00034 0.00002 0.00036 1.90132 A45 1.98576 0.00006 0.00054 0.00047 0.00100 1.98676 A46 2.09550 0.00001 -0.00012 0.00004 -0.00009 2.09541 A47 2.20165 -0.00007 -0.00044 -0.00051 -0.00092 2.20073 A48 2.26035 -0.00015 -0.00040 0.00038 -0.00005 2.26030 A49 1.86930 0.00010 0.00045 -0.00002 0.00043 1.86973 A50 2.15353 0.00004 -0.00005 -0.00035 -0.00038 2.15315 A51 2.11342 0.00010 0.00018 0.00031 0.00050 2.11391 A52 2.18191 -0.00010 -0.00026 -0.00038 -0.00064 2.18127 A53 1.98779 0.00000 0.00010 0.00007 0.00016 1.98794 A54 1.91729 -0.00004 -0.00041 0.00006 -0.00035 1.91694 A55 2.27342 0.00009 0.00054 0.00008 0.00062 2.27404 A56 2.09234 -0.00006 -0.00015 -0.00014 -0.00030 2.09205 A57 1.97540 -0.00002 -0.00030 0.00016 -0.00014 1.97526 A58 2.10622 -0.00002 -0.00002 -0.00004 -0.00008 2.10614 A59 2.20154 0.00005 0.00034 -0.00012 0.00021 2.20176 D1 2.79336 -0.00007 -0.00294 -0.00067 -0.00361 2.78975 D2 0.71189 0.00004 -0.00204 -0.00031 -0.00235 0.70954 D3 -1.38059 -0.00001 -0.00218 -0.00089 -0.00307 -1.38366 D4 -1.08764 -0.00003 0.00150 -0.00182 -0.00033 -1.08796 D5 -3.01787 -0.00004 0.00183 -0.00194 -0.00010 -3.01797 D6 1.11556 -0.00003 0.00170 -0.00206 -0.00036 1.11520 D7 -2.46104 0.00003 -0.00008 0.00012 0.00003 -2.46101 D8 -0.29552 0.00000 -0.00124 -0.00001 -0.00124 -0.29677 D9 1.78480 0.00003 -0.00048 -0.00034 -0.00082 1.78398 D10 2.00710 0.00004 0.00127 0.00104 0.00231 2.00940 D11 -0.12157 0.00001 0.00033 0.00099 0.00132 -0.12026 D12 -2.20400 -0.00000 0.00073 0.00039 0.00112 -2.20288 D13 0.65121 -0.00009 0.00022 -0.00460 -0.00440 0.64682 D14 -2.51395 -0.00008 -0.00069 -0.00412 -0.00483 -2.51878 D15 2.95375 -0.00003 0.00076 -0.00159 -0.00081 2.95295 D16 -0.21141 -0.00003 -0.00015 -0.00111 -0.00124 -0.21265 D17 0.54896 0.00003 -0.00692 -0.00279 -0.00971 0.53924 D18 -1.50915 0.00001 -0.00643 -0.00268 -0.00911 -1.51826 D19 2.61659 -0.00002 -0.00711 -0.00294 -0.01006 2.60653 D20 -2.70876 0.00003 -0.00849 -0.00447 -0.01296 -2.72172 D21 1.51632 0.00001 -0.00800 -0.00436 -0.01235 1.50396 D22 -0.64113 -0.00002 -0.00868 -0.00462 -0.01331 -0.65443 D23 -0.10158 -0.00001 -0.00026 -0.00277 -0.00303 -0.10461 D24 3.03788 -0.00002 -0.00161 -0.00183 -0.00345 3.03443 D25 3.13755 -0.00003 0.00098 -0.00135 -0.00036 3.13719 D26 -0.00617 -0.00004 -0.00037 -0.00041 -0.00078 -0.00695 D27 -3.04090 0.00005 0.00118 0.00138 0.00256 -3.03834 D28 0.10756 0.00002 0.00196 0.00109 0.00305 0.11061 D29 0.00796 0.00003 -0.00014 0.00006 -0.00009 0.00787 D30 -3.12677 0.00000 0.00063 -0.00023 0.00041 -3.12637 D31 3.04829 -0.00001 -0.00021 -0.00025 -0.00044 3.04785 D32 -0.06804 -0.00002 0.00077 -0.00077 0.00001 -0.06804 D33 0.31174 -0.00009 -0.00864 -0.00601 -0.01466 0.29708 D34 -2.80460 -0.00009 -0.00767 -0.00653 -0.01421 -2.81881 D35 -3.11093 -0.00000 -0.00039 0.00071 0.00031 -3.11061 D36 0.03311 0.00001 0.00116 -0.00036 0.00079 0.03390 D37 -0.37831 0.00011 0.00853 0.00679 0.01533 -0.36298 D38 2.76573 0.00013 0.01007 0.00572 0.01581 2.78153 D39 -3.03325 -0.00001 -0.00056 0.00018 -0.00039 -3.03364 D40 0.08164 -0.00000 -0.00158 0.00073 -0.00085 0.08078 D41 3.10125 -0.00001 -0.00126 0.00059 -0.00068 3.10057 D42 -0.05289 0.00004 0.00046 0.00038 0.00083 -0.05205 D43 0.00194 -0.00001 -0.00080 -0.00058 -0.00138 0.00056 D44 -3.12179 -0.00001 0.00106 -0.00056 0.00051 -3.12128 D45 -0.00615 -0.00001 0.00058 0.00032 0.00090 -0.00526 D46 3.12813 0.00002 -0.00026 0.00062 0.00037 3.12850 D47 0.82692 0.00001 0.00494 0.00094 0.00588 0.83280 D48 2.88884 0.00005 0.00542 0.00106 0.00649 2.89533 D49 -1.22492 0.00005 0.00502 0.00155 0.00657 -1.21835 D50 2.93770 -0.00002 0.00474 0.00070 0.00545 2.94315 D51 -1.28356 0.00002 0.00523 0.00083 0.00605 -1.27751 D52 0.88586 0.00002 0.00482 0.00131 0.00614 0.89200 D53 -1.28454 -0.00002 0.00444 0.00110 0.00554 -1.27900 D54 0.77738 0.00001 0.00493 0.00122 0.00615 0.78353 D55 2.94681 0.00001 0.00452 0.00171 0.00623 2.95304 D56 0.58963 -0.00002 0.00153 -0.00092 0.00061 0.59024 D57 2.68403 0.00003 0.00261 -0.00039 0.00222 2.68625 D58 -1.47041 0.00004 0.00272 -0.00051 0.00220 -1.46821 D59 2.67669 -0.00008 0.00062 -0.00089 -0.00027 2.67642 D60 -1.51209 -0.00002 0.00170 -0.00037 0.00133 -1.51076 D61 0.61665 -0.00002 0.00181 -0.00049 0.00131 0.61797 D62 -1.48159 -0.00003 0.00135 -0.00033 0.00102 -1.48057 D63 0.61282 0.00003 0.00242 0.00020 0.00262 0.61544 D64 2.74156 0.00003 0.00253 0.00007 0.00260 2.74417 D65 -1.50014 0.00001 0.00138 -0.00171 -0.00033 -1.50046 D66 0.48469 -0.00002 0.00068 -0.00158 -0.00090 0.48379 D67 2.58677 0.00001 0.00137 -0.00132 0.00005 2.58682 D68 2.67712 0.00002 0.00093 -0.00122 -0.00029 2.67683 D69 -1.62124 -0.00001 0.00023 -0.00109 -0.00086 -1.62210 D70 0.48085 0.00002 0.00092 -0.00084 0.00008 0.48093 D71 0.53167 0.00003 0.00139 -0.00140 -0.00001 0.53166 D72 2.51650 -0.00000 0.00069 -0.00127 -0.00058 2.51592 D73 -1.66460 0.00003 0.00138 -0.00102 0.00036 -1.66424 D74 1.41784 0.00003 -0.00147 0.00124 -0.00023 1.41761 D75 -0.69148 -0.00000 -0.00224 0.00083 -0.00141 -0.69289 D76 -2.82039 -0.00002 -0.00316 0.00112 -0.00205 -2.82244 D77 -0.63819 0.00004 -0.00121 0.00142 0.00021 -0.63798 D78 -2.74751 0.00001 -0.00198 0.00101 -0.00097 -2.74848 D79 1.40676 -0.00000 -0.00290 0.00129 -0.00161 1.40515 D80 -2.73144 0.00002 -0.00173 0.00119 -0.00054 -2.73198 D81 1.44244 -0.00001 -0.00251 0.00078 -0.00173 1.44071 D82 -0.68648 -0.00002 -0.00343 0.00106 -0.00236 -0.68885 D83 0.00287 0.00003 0.00073 0.00063 0.00136 0.00423 D84 3.12874 0.00003 -0.00090 0.00061 -0.00029 3.12845 D85 -3.14069 0.00002 -0.00052 0.00149 0.00097 -3.13972 D86 -0.01482 0.00002 -0.00216 0.00148 -0.00068 -0.01550 D87 -0.01118 -0.00000 0.00107 -0.00166 -0.00059 -0.01177 D88 -3.13339 -0.00000 0.00309 -0.00164 0.00146 -3.13193 D89 -3.13966 -0.00005 -0.00073 -0.00145 -0.00218 3.14135 D90 0.02132 -0.00005 0.00129 -0.00142 -0.00013 0.02119 Item Value Threshold Converged? Maximum Force 0.000490 0.002500 YES RMS Force 0.000086 0.001667 YES Maximum Displacement 0.048179 0.010000 NO RMS Displacement 0.009154 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.848628 0.000000 3 O 2.704125 3.087615 0.000000 4 O 7.127850 8.879977 6.436160 0.000000 5 N 3.604867 7.602174 4.799054 4.619889 0.000000 6 N 4.402159 4.352586 2.333979 4.600921 4.801568 7 N 3.064789 5.653433 2.864597 4.088449 2.326425 8 N 5.159338 7.924793 5.192146 2.300307 2.322774 9 N 6.301697 6.416381 4.549088 3.062717 5.457608 10 C 1.426655 3.763058 2.434046 7.468086 4.515480 11 C 3.936474 2.925009 1.425215 6.019647 5.424781 12 C 2.394908 2.463754 1.436243 7.547540 5.344026 13 C 3.768892 1.421191 2.382689 7.960563 6.391537 14 C 4.234668 2.366933 2.357837 6.742464 5.992581 15 C 3.875995 7.027364 4.222735 3.474504 1.386800 16 C 4.082726 5.382376 2.860351 3.600458 3.563368 17 C 5.916764 7.813330 5.279574 1.219188 3.644612 18 C 5.390830 6.515530 4.175159 2.386117 4.097676 19 C 5.787673 5.201224 3.645316 4.271496 5.741754 20 H 0.968855 5.614096 3.664953 7.588050 3.611419 21 H 4.909809 0.970165 3.526940 9.639114 7.984663 22 H 2.940434 7.188056 4.584411 5.424966 1.012435 23 H 4.542594 8.571972 5.795148 4.613983 1.012755 24 H 2.114165 5.176669 2.285225 5.066048 2.514867 25 H 2.093788 3.960837 3.362206 8.519036 5.345101 26 H 2.084955 4.083889 2.808192 6.917151 4.240182 27 H 4.763691 2.826104 2.071471 6.597335 6.353769 28 H 2.717472 2.577008 2.049342 8.401672 5.991575 29 H 4.027326 2.088016 3.298442 8.521801 6.706733 30 H 5.321499 2.498757 3.296715 7.167487 6.958360 31 H 4.102281 3.312123 2.810718 6.244414 5.427454 32 H 6.489233 5.044419 4.085727 5.192082 6.783157 6 7 8 9 10 6 N 0.000000 7 N 2.487478 0.000000 8 N 4.090362 2.392628 0.000000 9 N 2.253716 3.578065 3.765065 0.000000 10 C 4.167411 3.462347 5.710614 6.225607 0.000000 11 C 1.452373 3.172630 5.238201 3.637964 3.400194 12 C 3.507292 3.726117 6.113496 5.743811 1.528652 13 C 3.684049 4.548786 6.820665 5.809983 2.554689 14 C 2.525642 3.884721 5.920085 4.442663 3.224453 15 C 3.659800 1.389772 1.293991 4.081204 4.507477 16 C 1.373818 1.376364 2.732195 2.261616 4.169642 17 C 3.607268 2.870172 1.419793 2.588412 6.260039 18 C 2.215047 2.426037 2.420708 1.384317 5.514219 19 C 1.395197 3.549164 4.494647 1.304090 5.533241 20 H 5.261100 3.643979 5.477133 7.056637 1.963888 21 H 5.134046 6.194968 8.536011 7.268006 3.862223 22 H 4.953229 2.511756 3.142395 5.934779 3.819839 23 H 5.622105 3.198937 2.420961 5.986614 5.440097 24 H 2.804026 1.018507 3.274167 4.341766 2.689390 25 H 5.198646 4.528774 6.711563 7.280036 1.099533 26 H 3.931339 3.146678 5.224394 5.799626 1.100761 27 H 2.062007 4.101864 6.052872 3.932130 4.252777 28 H 4.324501 4.541469 6.926858 6.569820 2.153220 29 H 4.520862 5.083373 7.284263 6.552067 2.632305 30 H 3.042240 4.790581 6.645982 4.615407 4.267349 31 H 2.643364 3.474751 5.336798 4.314057 3.108666 32 H 2.158596 4.541293 5.573699 2.130316 6.095499 11 12 13 14 15 11 C 0.000000 12 C 2.354001 0.000000 13 C 2.378353 1.544888 0.000000 14 C 1.536754 2.383047 1.528026 0.000000 15 C 4.533693 5.019851 5.875613 5.191356 0.000000 16 C 2.554637 3.979932 4.463569 3.432855 2.326702 17 C 4.970633 6.362618 6.849522 5.714811 2.375656 18 C 3.638398 5.330825 5.671815 4.455376 2.714450 19 C 2.533532 4.807379 4.741801 3.398009 4.448212 20 H 4.856490 3.218037 4.493606 5.021740 4.188772 21 H 3.684665 2.653801 1.961409 3.220585 7.550672 22 H 5.332071 4.862487 5.920051 5.708957 2.042710 23 H 6.351468 6.332248 7.334194 6.878165 1.993542 24 H 3.033989 3.006153 4.088435 3.762672 2.097437 25 H 4.300558 2.148222 2.890727 3.897020 5.492936 26 H 3.392902 2.171824 2.696062 2.954749 4.113648 27 H 1.096268 2.960474 2.830410 2.179754 5.431607 28 H 3.107515 1.097178 2.199261 3.294536 5.793497 29 H 3.351449 2.206194 1.100471 2.200358 6.313124 30 H 2.205969 3.346621 2.183632 1.092025 6.056870 31 H 2.169828 2.797154 2.177478 1.094535 4.643315 32 H 2.807680 5.160212 4.862431 3.542263 5.512940 16 17 18 19 20 16 C 0.000000 17 C 2.464701 0.000000 18 C 1.379436 1.468026 0.000000 19 C 2.192975 3.578770 2.135226 0.000000 20 H 4.805098 6.402093 6.048370 6.632075 0.000000 21 H 6.080046 8.534600 7.283343 6.065775 5.601061 22 H 3.860886 4.385019 4.627969 6.043395 2.779948 23 H 4.313755 3.839868 4.602415 6.438200 4.431269 24 H 2.092628 3.851497 3.324031 4.068586 2.786440 25 H 5.257715 7.316532 6.592969 6.543387 2.241763 26 H 3.812842 5.745201 5.058606 5.218272 2.460669 27 H 3.338767 5.636183 4.231112 2.684080 5.714570 28 H 4.838603 7.214306 6.188715 5.586180 3.468084 29 H 5.146097 7.413792 6.335466 5.566276 4.563446 30 H 4.119102 6.250757 4.920837 3.507017 6.102866 31 H 3.163585 5.222779 4.125328 3.524827 4.768098 32 H 3.222110 4.607637 3.192847 1.082563 7.375918 21 22 23 24 25 21 H 0.000000 22 H 7.497089 0.000000 23 H 8.968351 1.696142 0.000000 24 H 5.590128 2.414591 3.510389 0.000000 25 H 3.834484 4.535938 6.215187 3.746521 0.000000 26 H 4.373683 3.549126 5.091258 2.653916 1.779530 27 H 3.585201 6.316959 7.282966 3.945854 5.060914 28 H 2.399336 5.495967 6.991470 3.705155 2.409912 29 H 2.367508 6.110351 7.598792 4.631640 2.627510 30 H 3.447453 6.722674 7.809645 4.777416 4.840822 31 H 4.079847 5.114625 6.238214 3.507119 3.815588 32 H 5.940066 7.037501 7.505606 4.950413 7.036027 26 27 28 29 30 26 H 0.000000 27 H 4.387520 0.000000 28 H 3.064856 3.424499 0.000000 29 H 2.603692 3.891481 2.800575 0.000000 30 H 3.964224 2.429437 4.130442 2.711488 0.000000 31 H 2.480805 3.054995 3.851093 2.446063 1.779424 32 H 5.841532 2.572305 5.852759 5.722176 3.350836 31 32 31 H 0.000000 32 H 3.895446 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.541632 2.704268 -0.446773 2 8 0 -4.290178 -1.262268 0.023627 3 8 0 -1.670348 0.050387 -0.949404 4 8 0 4.577516 -0.876768 0.287017 5 7 0 2.028816 2.963980 -0.023076 6 7 0 0.046730 -1.399365 -0.319068 7 7 0 0.924512 0.917831 -0.100779 8 7 0 3.293271 1.030382 0.216993 9 7 0 2.005745 -2.492955 -0.105625 10 6 0 -2.341547 1.929292 0.444794 11 6 0 -1.394089 -1.228959 -0.385318 12 6 0 -2.788229 0.665400 -0.289938 13 6 0 -3.359776 -0.403007 0.668456 14 6 0 -2.120283 -1.244572 0.968939 15 6 0 2.135268 1.583216 0.050204 16 6 0 1.028406 -0.453833 -0.146848 17 6 0 3.471509 -0.377382 0.169626 18 6 0 2.223884 -1.129039 -0.013527 19 6 0 0.720858 -2.620509 -0.288511 20 1 0 -1.521133 3.619061 -0.128318 21 1 0 -5.043737 -0.732910 -0.281577 22 1 0 1.197685 3.365373 0.393013 23 1 0 2.888116 3.416742 0.263777 24 1 0 0.119754 1.397872 -0.499879 25 1 0 -3.236308 2.483538 0.762897 26 1 0 -1.768007 1.664729 1.346311 27 1 0 -1.783421 -2.015933 -1.041746 28 1 0 -3.512999 0.939592 -1.066680 29 1 0 -3.795866 0.047426 1.572874 30 1 0 -2.383559 -2.251146 1.300619 31 1 0 -1.496223 -0.770621 1.733089 32 1 0 0.183320 -3.551431 -0.416499 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6581686 0.2831230 0.2072628 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1532.5704205811 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -963.510685337 A.U. after 10 cycles Convg = 0.9533D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000298466 RMS 0.000045229 Step number 20 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.53D+00 RLast= 4.74D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00184 0.00412 0.00535 0.00580 0.01250 Eigenvalues --- 0.01458 0.01555 0.01837 0.02176 0.02332 Eigenvalues --- 0.02412 0.02547 0.02913 0.02996 0.03092 Eigenvalues --- 0.03100 0.03329 0.03469 0.04342 0.04769 Eigenvalues --- 0.04877 0.05114 0.05356 0.05566 0.05866 Eigenvalues --- 0.06009 0.06167 0.06445 0.06589 0.07074 Eigenvalues --- 0.07275 0.07937 0.08207 0.09660 0.11289 Eigenvalues --- 0.11904 0.13844 0.14416 0.15703 0.15884 Eigenvalues --- 0.15975 0.16020 0.16254 0.16570 0.17091 Eigenvalues --- 0.20579 0.21081 0.22541 0.23336 0.23883 Eigenvalues --- 0.24441 0.24924 0.25039 0.25217 0.25255 Eigenvalues --- 0.25471 0.27492 0.27727 0.29625 0.33942 Eigenvalues --- 0.34170 0.34268 0.34482 0.34537 0.34544 Eigenvalues --- 0.34690 0.35175 0.38984 0.39410 0.39849 Eigenvalues --- 0.40556 0.41748 0.43102 0.44391 0.46312 Eigenvalues --- 0.47589 0.51124 0.51292 0.51377 0.53244 Eigenvalues --- 0.55874 0.57402 0.60386 0.61059 0.61228 Eigenvalues --- 0.61939 0.65064 0.70662 0.71687 0.97480 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.498 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.13457 0.09054 -0.17792 -0.11275 0.07780 DIIS coeff's: -0.01225 Cosine: 0.969 > 0.500 Length: 0.937 GDIIS step was calculated using 6 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00676012 RMS(Int)= 0.00001026 Iteration 2 RMS(Cart)= 0.00001862 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69599 0.00002 0.00014 0.00008 0.00021 2.69620 R2 1.83087 0.00001 0.00001 0.00000 0.00001 1.83088 R3 2.68566 0.00002 0.00015 0.00010 0.00025 2.68591 R4 1.83335 0.00001 -0.00002 0.00002 -0.00000 1.83335 R5 2.69327 -0.00002 0.00014 -0.00001 0.00013 2.69340 R6 2.71411 0.00004 0.00012 0.00018 0.00030 2.71440 R7 2.30393 -0.00005 0.00009 0.00002 0.00011 2.30404 R8 2.62067 -0.00008 -0.00038 -0.00027 -0.00066 2.62001 R9 1.91323 0.00005 0.00003 0.00006 0.00009 1.91332 R10 1.91383 0.00006 0.00009 0.00007 0.00016 1.91399 R11 2.74459 -0.00004 0.00019 -0.00003 0.00016 2.74475 R12 2.59614 0.00016 -0.00021 0.00021 0.00000 2.59614 R13 2.63654 0.00011 0.00006 0.00018 0.00024 2.63678 R14 2.62629 0.00001 0.00001 -0.00021 -0.00020 2.62609 R15 2.60095 0.00003 -0.00005 -0.00010 -0.00015 2.60080 R16 1.92470 -0.00004 -0.00007 -0.00019 -0.00026 1.92444 R17 2.44529 -0.00003 0.00021 0.00006 0.00027 2.44556 R18 2.68302 -0.00030 -0.00026 -0.00062 -0.00087 2.68215 R19 2.61598 0.00007 0.00008 0.00006 0.00014 2.61612 R20 2.46437 -0.00001 0.00003 -0.00004 -0.00001 2.46437 R21 2.88873 0.00017 -0.00022 0.00036 0.00014 2.88888 R22 2.07782 -0.00001 0.00002 -0.00002 0.00000 2.07782 R23 2.08014 -0.00000 0.00000 -0.00002 -0.00001 2.08012 R24 2.90404 0.00006 -0.00022 0.00011 -0.00012 2.90393 R25 2.07165 0.00001 -0.00007 0.00004 -0.00002 2.07162 R26 2.91942 0.00000 -0.00010 -0.00008 -0.00018 2.91923 R27 2.07337 -0.00005 0.00009 -0.00011 -0.00002 2.07335 R28 2.88755 -0.00002 -0.00001 -0.00014 -0.00015 2.88740 R29 2.07959 -0.00001 -0.00004 -0.00004 -0.00009 2.07950 R30 2.06363 0.00000 -0.00003 -0.00001 -0.00004 2.06359 R31 2.06837 0.00000 -0.00001 0.00004 0.00003 2.06840 R32 2.60676 -0.00002 -0.00005 0.00000 -0.00005 2.60671 R33 2.77417 0.00019 0.00034 0.00039 0.00072 2.77489 R34 2.04575 0.00000 0.00013 -0.00000 0.00013 2.04588 A1 1.89584 0.00001 -0.00032 -0.00013 -0.00044 1.89540 A2 1.89794 -0.00002 0.00012 -0.00012 0.00001 1.89795 A3 1.93213 0.00003 -0.00024 -0.00002 -0.00026 1.93187 A4 2.02199 -0.00001 0.00054 0.00032 0.00086 2.02285 A5 1.94445 0.00007 -0.00014 0.00067 0.00052 1.94497 A6 1.98547 0.00000 0.00031 0.00044 0.00075 1.98621 A7 2.25731 0.00007 -0.00033 0.00028 -0.00005 2.25726 A8 2.19324 -0.00003 0.00026 -0.00031 -0.00006 2.19319 A9 1.82801 -0.00005 -0.00001 -0.00009 -0.00010 1.82791 A10 1.99875 -0.00001 0.00025 0.00026 0.00051 1.99926 A11 2.10050 0.00000 0.00097 0.00076 0.00172 2.10222 A12 2.11325 0.00001 0.00011 0.00043 0.00052 2.11377 A13 2.13135 0.00006 0.00012 0.00015 0.00027 2.13162 A14 1.83481 0.00001 0.00007 0.00001 0.00009 1.83490 A15 1.88872 0.00011 -0.00003 0.00041 0.00039 1.88911 A16 1.94255 -0.00006 0.00018 -0.00046 -0.00029 1.94226 A17 1.92862 -0.00003 0.00002 -0.00001 0.00001 1.92863 A18 1.89445 0.00001 -0.00029 0.00002 -0.00027 1.89418 A19 1.92535 -0.00002 0.00016 0.00012 0.00028 1.92563 A20 1.88411 -0.00000 -0.00003 -0.00009 -0.00012 1.88399 A21 1.89196 0.00000 -0.00011 0.00004 -0.00007 1.89188 A22 1.84036 -0.00003 0.00004 0.00001 0.00005 1.84041 A23 1.91618 0.00002 -0.00012 -0.00009 -0.00020 1.91598 A24 2.01241 0.00005 -0.00032 0.00003 -0.00029 2.01213 A25 1.87068 -0.00003 0.00036 -0.00008 0.00028 1.87096 A26 1.93110 -0.00001 0.00012 0.00008 0.00020 1.93131 A27 1.92549 0.00006 -0.00009 0.00034 0.00024 1.92573 A28 1.85111 -0.00002 0.00000 -0.00018 -0.00017 1.85094 A29 1.87141 -0.00002 0.00009 -0.00021 -0.00012 1.87129 A30 1.96246 -0.00005 0.00026 -0.00005 0.00021 1.96267 A31 1.90357 0.00002 -0.00019 0.00004 -0.00015 1.90342 A32 1.94725 0.00002 -0.00007 0.00006 -0.00002 1.94724 A33 1.95936 0.00001 -0.00003 0.00005 0.00002 1.95937 A34 1.86218 0.00000 -0.00020 0.00013 -0.00006 1.86212 A35 1.94007 0.00001 -0.00008 0.00014 0.00006 1.94013 A36 1.77499 -0.00000 -0.00002 -0.00014 -0.00016 1.77483 A37 1.95345 -0.00001 0.00010 -0.00003 0.00007 1.95352 A38 1.96629 -0.00001 0.00023 -0.00017 0.00006 1.96635 A39 1.77668 0.00002 -0.00018 -0.00005 -0.00023 1.77644 A40 1.97246 -0.00001 0.00024 -0.00002 0.00022 1.97268 A41 1.91922 0.00002 -0.00046 0.00022 -0.00024 1.91897 A42 1.95176 -0.00002 0.00044 -0.00018 0.00026 1.95202 A43 1.94046 -0.00001 -0.00024 0.00001 -0.00023 1.94023 A44 1.90132 0.00000 0.00017 0.00002 0.00018 1.90151 A45 1.98676 -0.00002 0.00028 0.00010 0.00038 1.98714 A46 2.09541 0.00002 -0.00003 0.00006 0.00002 2.09543 A47 2.20073 0.00001 -0.00025 -0.00016 -0.00041 2.20032 A48 2.26030 0.00005 -0.00010 0.00022 0.00011 2.26041 A49 1.86973 -0.00000 0.00017 0.00000 0.00018 1.86991 A50 2.15315 -0.00004 -0.00007 -0.00022 -0.00029 2.15286 A51 2.11391 0.00005 0.00011 0.00024 0.00035 2.11427 A52 2.18127 -0.00004 -0.00015 -0.00026 -0.00040 2.18087 A53 1.98794 -0.00000 0.00004 0.00001 0.00005 1.98799 A54 1.91694 0.00002 -0.00016 0.00003 -0.00012 1.91682 A55 2.27404 -0.00001 0.00022 0.00000 0.00023 2.27427 A56 2.09205 -0.00001 -0.00008 -0.00002 -0.00010 2.09195 A57 1.97526 0.00002 -0.00008 0.00004 -0.00004 1.97522 A58 2.10614 -0.00002 -0.00003 -0.00005 -0.00007 2.10607 A59 2.20176 0.00000 0.00011 0.00001 0.00012 2.20187 D1 2.78975 -0.00000 -0.00084 -0.00147 -0.00231 2.78744 D2 0.70954 -0.00004 -0.00057 -0.00148 -0.00205 0.70748 D3 -1.38366 0.00002 -0.00065 -0.00107 -0.00172 -1.38538 D4 -1.08796 -0.00003 -0.00008 -0.00206 -0.00213 -1.09010 D5 -3.01797 -0.00004 0.00007 -0.00198 -0.00191 -3.01989 D6 1.11520 -0.00003 -0.00003 -0.00195 -0.00198 1.11322 D7 -2.46101 -0.00002 -0.00016 0.00101 0.00085 -2.46016 D8 -0.29677 0.00003 -0.00058 0.00108 0.00050 -0.29626 D9 1.78398 0.00001 -0.00046 0.00114 0.00067 1.78465 D10 2.00940 -0.00007 0.00053 -0.00145 -0.00091 2.00849 D11 -0.12026 -0.00003 0.00027 -0.00147 -0.00120 -0.12146 D12 -2.20288 -0.00003 0.00031 -0.00134 -0.00103 -2.20391 D13 0.64682 -0.00012 -0.00085 -0.00352 -0.00437 0.64245 D14 -2.51878 -0.00012 -0.00117 -0.00342 -0.00459 -2.52337 D15 2.95295 -0.00005 -0.00000 -0.00189 -0.00190 2.95105 D16 -0.21265 -0.00005 -0.00032 -0.00180 -0.00212 -0.21477 D17 0.53924 -0.00000 -0.00340 -0.00173 -0.00513 0.53412 D18 -1.51826 0.00000 -0.00317 -0.00179 -0.00497 -1.52323 D19 2.60653 0.00000 -0.00340 -0.00186 -0.00525 2.60127 D20 -2.72172 -0.00001 -0.00455 -0.00323 -0.00777 -2.72949 D21 1.50396 -0.00001 -0.00432 -0.00329 -0.00761 1.49635 D22 -0.65443 -0.00001 -0.00455 -0.00335 -0.00790 -0.66233 D23 -0.10461 -0.00005 -0.00089 -0.00246 -0.00335 -0.10796 D24 3.03443 -0.00001 -0.00107 -0.00085 -0.00192 3.03251 D25 3.13719 -0.00005 0.00006 -0.00119 -0.00113 3.13606 D26 -0.00695 -0.00000 -0.00013 0.00042 0.00030 -0.00665 D27 -3.03834 0.00003 0.00111 0.00088 0.00199 -3.03635 D28 0.11061 -0.00000 0.00120 0.00064 0.00184 0.11245 D29 0.00787 0.00003 0.00017 -0.00028 -0.00012 0.00775 D30 -3.12637 -0.00001 0.00026 -0.00053 -0.00027 -3.12664 D31 3.04785 0.00000 -0.00020 -0.00000 -0.00019 3.04765 D32 -0.06804 0.00000 0.00014 -0.00010 0.00004 -0.06800 D33 0.29708 -0.00003 -0.00367 -0.00394 -0.00761 0.28946 D34 -2.81881 -0.00003 -0.00333 -0.00404 -0.00738 -2.82619 D35 -3.11061 0.00002 0.00013 0.00094 0.00107 -3.10954 D36 0.03390 -0.00003 0.00035 -0.00090 -0.00056 0.03334 D37 -0.36298 0.00005 0.00386 0.00499 0.00884 -0.35414 D38 2.78153 -0.00000 0.00407 0.00314 0.00721 2.78874 D39 -3.03364 0.00002 0.00004 -0.00002 0.00001 -3.03363 D40 0.08078 0.00002 -0.00031 0.00008 -0.00023 0.08055 D41 3.10057 0.00005 -0.00010 0.00099 0.00089 3.10146 D42 -0.05205 -0.00000 0.00002 0.00081 0.00083 -0.05123 D43 0.00056 0.00004 0.00005 0.00026 0.00031 0.00086 D44 -3.12128 0.00001 0.00061 -0.00067 -0.00006 -3.12134 D45 -0.00526 -0.00005 -0.00013 0.00002 -0.00011 -0.00537 D46 3.12850 -0.00001 -0.00023 0.00028 0.00005 3.12855 D47 0.83280 0.00002 0.00165 0.00178 0.00342 0.83622 D48 2.89533 0.00000 0.00176 0.00175 0.00350 2.89883 D49 -1.21835 0.00000 0.00170 0.00182 0.00352 -1.21483 D50 2.94315 0.00001 0.00167 0.00147 0.00315 2.94629 D51 -1.27751 -0.00001 0.00178 0.00144 0.00323 -1.27428 D52 0.89200 -0.00000 0.00173 0.00151 0.00324 0.89524 D53 -1.27900 0.00000 0.00155 0.00145 0.00300 -1.27600 D54 0.78353 -0.00002 0.00166 0.00142 0.00308 0.78661 D55 2.95304 -0.00001 0.00160 0.00149 0.00309 2.95613 D56 0.59024 -0.00000 0.00062 -0.00020 0.00042 0.59066 D57 2.68625 -0.00002 0.00114 -0.00045 0.00069 2.68694 D58 -1.46821 -0.00001 0.00118 -0.00028 0.00090 -1.46730 D59 2.67642 0.00001 0.00032 -0.00012 0.00020 2.67661 D60 -1.51076 -0.00000 0.00084 -0.00037 0.00047 -1.51029 D61 0.61797 0.00000 0.00089 -0.00020 0.00068 0.61865 D62 -1.48057 -0.00000 0.00067 -0.00015 0.00052 -1.48005 D63 0.61544 -0.00001 0.00119 -0.00040 0.00079 0.61623 D64 2.74417 -0.00001 0.00123 -0.00023 0.00101 2.74517 D65 -1.50046 0.00002 0.00038 0.00118 0.00156 -1.49890 D66 0.48379 0.00003 0.00013 0.00128 0.00141 0.48520 D67 2.58682 0.00001 0.00043 0.00099 0.00141 2.58823 D68 2.67683 -0.00001 0.00034 0.00092 0.00125 2.67808 D69 -1.62210 -0.00000 0.00009 0.00101 0.00110 -1.62100 D70 0.48093 -0.00002 0.00039 0.00072 0.00111 0.48204 D71 0.53166 -0.00000 0.00045 0.00086 0.00131 0.53297 D72 2.51592 0.00000 0.00020 0.00095 0.00115 2.51707 D73 -1.66424 -0.00001 0.00050 0.00066 0.00116 -1.66308 D74 1.41761 -0.00001 -0.00055 -0.00062 -0.00117 1.41644 D75 -0.69289 -0.00000 -0.00093 -0.00048 -0.00141 -0.69430 D76 -2.82244 0.00001 -0.00129 -0.00038 -0.00167 -2.82411 D77 -0.63798 -0.00002 -0.00043 -0.00066 -0.00109 -0.63907 D78 -2.74848 -0.00001 -0.00081 -0.00052 -0.00133 -2.74981 D79 1.40515 0.00000 -0.00117 -0.00043 -0.00159 1.40356 D80 -2.73198 -0.00001 -0.00064 -0.00046 -0.00110 -2.73308 D81 1.44071 0.00000 -0.00102 -0.00032 -0.00134 1.43937 D82 -0.68885 0.00002 -0.00138 -0.00023 -0.00160 -0.69045 D83 0.00423 -0.00002 0.00006 -0.00044 -0.00038 0.00385 D84 3.12845 0.00001 -0.00044 0.00038 -0.00006 3.12839 D85 -3.13972 0.00001 -0.00012 0.00105 0.00094 -3.13878 D86 -0.01550 0.00005 -0.00061 0.00187 0.00126 -0.01424 D87 -0.01177 -0.00004 -0.00007 -0.00090 -0.00098 -0.01274 D88 -3.13193 -0.00009 0.00054 -0.00192 -0.00138 -3.13330 D89 3.14135 0.00001 -0.00021 -0.00071 -0.00092 3.14043 D90 0.02119 -0.00003 0.00041 -0.00173 -0.00132 0.01987 Item Value Threshold Converged? Maximum Force 0.000298 0.002500 YES RMS Force 0.000045 0.001667 YES Maximum Displacement 0.036640 0.010000 NO RMS Displacement 0.006762 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.849049 0.000000 3 O 2.706762 3.086659 0.000000 4 O 7.129652 8.879089 6.435872 0.000000 5 N 3.605259 7.603946 4.795252 4.619621 0.000000 6 N 4.405427 4.351598 2.334044 4.601205 4.801454 7 N 3.066641 5.654485 2.861294 4.088190 2.326332 8 N 5.160176 7.925123 5.189969 2.300171 2.322607 9 N 6.304709 6.414614 4.550007 3.063015 5.457419 10 C 1.426768 3.763591 2.434443 7.465549 4.519788 11 C 3.939215 2.923887 1.425284 6.019847 5.424841 12 C 2.395396 2.463795 1.436400 7.546377 5.344008 13 C 3.769737 1.421324 2.382578 7.959887 6.396936 14 C 4.236393 2.366917 2.357889 6.741960 5.999454 15 C 3.876707 7.028332 4.219661 3.474610 1.386451 16 C 4.085363 5.382027 2.859002 3.600597 3.563318 17 C 5.918444 7.812978 5.278800 1.219245 3.644066 18 C 5.393256 6.514643 4.174783 2.386266 4.097444 19 C 5.791172 5.199359 3.646814 4.271798 5.741652 20 H 0.968860 5.613648 3.667471 7.591301 3.617145 21 H 4.910514 0.970165 3.527141 9.638902 7.986147 22 H 2.932260 7.189127 4.577125 5.426048 1.012484 23 H 4.541001 8.573348 5.791363 4.614359 1.012839 24 H 2.118006 5.175579 2.280734 5.067410 2.515580 25 H 2.093686 3.960538 3.362672 8.515844 5.351149 26 H 2.085053 4.085757 2.807394 6.911623 4.248712 27 H 4.766191 2.824509 2.071378 6.598178 6.350896 28 H 2.716158 2.577330 2.049380 8.400709 5.987169 29 H 4.028078 2.088138 3.298691 8.521419 6.716886 30 H 5.323198 2.499412 3.296967 7.166925 6.965688 31 H 4.103045 3.312275 2.810147 6.243361 5.438336 32 H 6.493050 5.041857 4.088118 5.192507 6.783098 6 7 8 9 10 6 N 0.000000 7 N 2.487468 0.000000 8 N 4.090471 2.392413 0.000000 9 N 2.253791 3.577866 3.765118 0.000000 10 C 4.166717 3.464578 5.710292 6.222928 0.000000 11 C 1.452459 3.172829 5.238309 3.638019 3.399961 12 C 3.507078 3.725929 6.112516 5.742997 1.528728 13 C 3.683763 4.552655 6.822730 5.807752 2.554851 14 C 2.525433 3.890245 5.923326 4.439568 3.223677 15 C 3.659968 1.389666 1.294135 4.081397 4.508970 16 C 1.373819 1.376283 2.732288 2.261561 4.169204 17 C 3.607697 2.869840 1.419330 2.588966 6.258251 18 C 2.215173 2.425757 2.420684 1.384392 5.512337 19 C 1.395326 3.549135 4.494762 1.304087 5.531187 20 H 5.264771 3.648688 5.480659 7.060069 1.963695 21 H 5.133930 6.196035 8.536488 7.267356 3.863694 22 H 4.952826 2.511348 3.143570 5.935223 3.821499 23 H 5.622298 3.198957 2.421444 5.986996 5.442143 24 H 2.803427 1.018371 3.275299 4.342186 2.692829 25 H 5.197269 4.531439 6.711543 7.276242 1.099534 26 H 3.928642 3.150863 5.223947 5.793113 1.100753 27 H 2.062279 4.099841 6.051826 3.934075 4.252762 28 H 4.324619 4.538447 6.924062 6.570452 2.153167 29 H 4.520909 5.090313 7.288653 6.549038 2.632852 30 H 3.041945 4.796188 6.649664 4.611636 4.266602 31 H 2.642992 3.483406 5.341794 4.309331 3.106433 32 H 2.158726 4.541335 5.573886 2.130436 6.093255 11 12 13 14 15 11 C 0.000000 12 C 2.353979 0.000000 13 C 2.378019 1.544792 0.000000 14 C 1.536692 2.382756 1.527947 0.000000 15 C 4.533875 5.019234 5.879198 5.196507 0.000000 16 C 2.554684 3.979338 4.464546 3.434711 2.326923 17 C 4.970973 6.361633 6.849853 5.715711 2.375544 18 C 3.638493 5.329917 5.671367 4.455118 2.714587 19 C 2.533687 4.807037 4.739445 3.394305 4.448452 20 H 4.859087 3.217927 4.493585 5.022920 4.192964 21 H 3.684469 2.654808 1.961530 3.220661 7.551564 22 H 5.331150 4.859427 5.925223 5.716848 2.042971 23 H 6.351554 6.331285 7.338624 6.884287 1.993642 24 H 3.032716 3.005096 4.090601 3.766089 2.098232 25 H 4.299542 2.148087 2.889124 3.894361 5.495174 26 H 3.391599 2.172088 2.697775 2.954147 4.116952 27 H 1.096256 2.960618 2.829924 2.179839 5.429756 28 H 3.107816 1.097167 2.199156 3.294572 5.789959 29 H 3.351339 2.206122 1.100424 2.200295 6.319996 30 H 2.206049 3.346674 2.183730 1.092002 6.062439 31 H 2.169609 2.795841 2.177259 1.094550 4.651428 32 H 2.807841 5.160115 4.858841 3.536485 5.513229 16 17 18 19 20 16 C 0.000000 17 C 2.464944 0.000000 18 C 1.379412 1.468409 0.000000 19 C 2.192993 3.579311 2.135354 0.000000 20 H 4.809068 6.405431 6.051925 6.635632 0.000000 21 H 6.080214 8.534750 7.283170 6.065195 5.600636 22 H 3.860789 4.385679 4.628420 6.043481 2.776984 23 H 4.314031 3.839894 4.602725 6.438549 4.434005 24 H 2.092742 3.852595 3.324647 4.068569 2.793621 25 H 5.257020 7.314375 6.590498 6.540171 2.240667 26 H 3.811132 5.741239 5.054063 5.212643 2.461109 27 H 3.338092 5.636577 4.231641 2.686603 5.716868 28 H 4.837289 7.212933 6.188001 5.587525 3.466074 29 H 5.148342 7.415023 6.335440 5.562979 4.563141 30 H 4.121023 6.251848 4.920563 3.502373 6.103869 31 H 3.166359 5.223836 4.124741 3.519555 4.768514 32 H 3.222180 4.608288 3.193061 1.082633 7.379372 21 22 23 24 25 21 H 0.000000 22 H 7.496979 0.000000 23 H 8.969308 1.696668 0.000000 24 H 5.589283 2.411644 3.511087 0.000000 25 H 3.835411 4.539723 6.218751 3.750409 0.000000 26 H 4.376480 3.559053 5.096837 2.659679 1.779445 27 H 3.584646 6.312830 7.280612 3.942144 5.060323 28 H 2.400808 5.486865 6.986451 3.700840 2.410725 29 H 2.366946 6.121488 7.607571 4.636951 2.625205 30 H 3.447820 6.731758 7.816537 4.780562 4.837991 31 H 4.079833 5.127870 6.247827 3.513406 3.811171 32 H 5.939140 7.037529 7.505996 4.950280 7.032294 26 27 28 29 30 26 H 0.000000 27 H 4.386581 0.000000 28 H 3.065158 3.425155 0.000000 29 H 2.607211 3.890998 2.800061 0.000000 30 H 3.963608 2.429958 4.131094 2.711110 0.000000 31 H 2.478575 3.055064 3.849991 2.446249 1.779536 32 H 5.835314 2.576232 5.855195 5.716790 3.342925 31 32 31 H 0.000000 32 H 3.887809 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.541869 2.708909 -0.432327 2 8 0 -4.290319 -1.260893 0.014853 3 8 0 -1.669259 0.054732 -0.947767 4 8 0 4.576144 -0.879050 0.294586 5 7 0 2.032330 2.963049 -0.034322 6 7 0 0.046078 -1.398875 -0.321345 7 7 0 0.926119 0.917870 -0.107520 8 7 0 3.294127 1.029046 0.214685 9 7 0 2.003613 -2.493888 -0.100941 10 6 0 -2.339886 1.927557 0.455549 11 6 0 -1.394632 -1.227313 -0.388862 12 6 0 -2.787118 0.667853 -0.286163 13 6 0 -3.360934 -0.404935 0.665806 14 6 0 -2.122287 -1.248249 0.964469 15 6 0 2.136985 1.582762 0.043781 16 6 0 1.028352 -0.453983 -0.149020 17 6 0 3.471079 -0.378577 0.172456 18 6 0 2.222952 -1.129896 -0.011731 19 6 0 0.719023 -2.620700 -0.286386 20 1 0 -1.523509 3.621986 -0.108841 21 1 0 -5.044004 -0.730170 -0.287658 22 1 0 1.199122 3.367273 0.374935 23 1 0 2.890797 3.416332 0.254487 24 1 0 0.119894 1.397646 -0.503622 25 1 0 -3.234593 2.479235 0.778233 26 1 0 -1.764945 1.658123 1.354718 27 1 0 -1.783777 -2.010983 -1.049320 28 1 0 -3.510670 0.946949 -1.062278 29 1 0 -3.798652 0.041159 1.571531 30 1 0 -2.386184 -2.255995 1.291999 31 1 0 -1.498882 -0.777234 1.730988 32 1 0 0.180752 -3.551435 -0.413236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6579680 0.2831503 0.2072247 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1532.5193151936 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -963.510689022 A.U. after 10 cycles Convg = 0.5609D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000169005 RMS 0.000037349 Step number 21 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.64D+00 RLast= 2.75D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00173 0.00404 0.00521 0.00558 0.01083 Eigenvalues --- 0.01451 0.01463 0.01691 0.02160 0.02308 Eigenvalues --- 0.02383 0.02512 0.02875 0.02929 0.03002 Eigenvalues --- 0.03103 0.03355 0.03440 0.04339 0.04762 Eigenvalues --- 0.04876 0.05110 0.05413 0.05517 0.05862 Eigenvalues --- 0.06008 0.06250 0.06306 0.06523 0.07115 Eigenvalues --- 0.07323 0.07928 0.08209 0.09639 0.11328 Eigenvalues --- 0.11905 0.13924 0.14443 0.15657 0.15847 Eigenvalues --- 0.15979 0.16028 0.16335 0.16650 0.17091 Eigenvalues --- 0.20587 0.21225 0.22534 0.23331 0.23893 Eigenvalues --- 0.24575 0.24967 0.25039 0.25214 0.25365 Eigenvalues --- 0.25508 0.27563 0.27973 0.29357 0.33949 Eigenvalues --- 0.34138 0.34307 0.34505 0.34536 0.34563 Eigenvalues --- 0.34704 0.35559 0.39038 0.39418 0.39804 Eigenvalues --- 0.41032 0.41914 0.43929 0.44409 0.46348 Eigenvalues --- 0.47612 0.51177 0.51313 0.51380 0.53464 Eigenvalues --- 0.55893 0.57524 0.60366 0.61115 0.61392 Eigenvalues --- 0.62224 0.64980 0.71546 0.73849 0.97709 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.024 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.51445 -1.21870 -1.10255 0.62063 0.27574 DIIS coeff's: -0.08014 0.01444 -0.02763 -0.01766 0.01608 DIIS coeff's: -0.00020 0.00255 0.00300 Cosine: 0.520 > 0.500 Length: 2.672 GDIIS step was calculated using 13 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00708223 RMS(Int)= 0.00002402 Iteration 2 RMS(Cart)= 0.00002783 RMS(Int)= 0.00001317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001317 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69620 -0.00000 0.00004 0.00017 0.00021 2.69641 R2 1.83088 -0.00000 0.00002 -0.00003 -0.00001 1.83087 R3 2.68591 -0.00007 0.00027 -0.00027 0.00001 2.68592 R4 1.83335 0.00001 0.00003 -0.00002 0.00002 1.83336 R5 2.69340 -0.00000 0.00011 0.00013 0.00024 2.69364 R6 2.71440 0.00002 0.00035 -0.00005 0.00030 2.71470 R7 2.30404 -0.00008 0.00002 0.00005 0.00007 2.30411 R8 2.62001 0.00003 -0.00081 -0.00004 -0.00085 2.61916 R9 1.91332 -0.00002 0.00014 -0.00015 -0.00001 1.91331 R10 1.91399 -0.00005 0.00024 -0.00025 -0.00002 1.91397 R11 2.74475 -0.00001 -0.00012 0.00014 0.00002 2.74477 R12 2.59614 0.00017 0.00037 -0.00005 0.00032 2.59646 R13 2.63678 0.00006 0.00041 -0.00002 0.00039 2.63717 R14 2.62609 -0.00008 -0.00021 -0.00014 -0.00036 2.62573 R15 2.60080 -0.00002 -0.00005 -0.00018 -0.00024 2.60056 R16 1.92444 -0.00008 -0.00043 -0.00000 -0.00043 1.92401 R17 2.44556 -0.00008 0.00015 0.00003 0.00019 2.44575 R18 2.68215 -0.00014 -0.00154 0.00011 -0.00142 2.68073 R19 2.61612 -0.00000 0.00020 -0.00008 0.00012 2.61625 R20 2.46437 -0.00001 -0.00011 0.00009 -0.00002 2.46435 R21 2.88888 0.00008 0.00035 -0.00015 0.00020 2.88908 R22 2.07782 -0.00001 0.00002 -0.00003 -0.00002 2.07780 R23 2.08012 -0.00002 -0.00005 0.00000 -0.00005 2.08007 R24 2.90393 0.00007 0.00026 -0.00011 0.00014 2.90407 R25 2.07162 0.00002 0.00007 -0.00003 0.00004 2.07166 R26 2.91923 0.00003 -0.00018 0.00017 -0.00001 2.91922 R27 2.07335 -0.00005 -0.00019 0.00002 -0.00017 2.07318 R28 2.88740 0.00002 -0.00012 0.00013 -0.00000 2.88740 R29 2.07950 0.00000 -0.00013 0.00005 -0.00007 2.07943 R30 2.06359 0.00001 -0.00007 0.00009 0.00002 2.06360 R31 2.06840 -0.00001 0.00007 -0.00010 -0.00003 2.06837 R32 2.60671 0.00000 0.00003 -0.00017 -0.00014 2.60657 R33 2.77489 0.00002 0.00104 -0.00013 0.00091 2.77580 R34 2.04588 -0.00005 0.00001 -0.00001 0.00000 2.04588 A1 1.89540 0.00001 -0.00028 -0.00023 -0.00051 1.89488 A2 1.89795 -0.00003 -0.00034 0.00018 -0.00015 1.89779 A3 1.93187 0.00007 -0.00004 0.00028 0.00026 1.93214 A4 2.02285 -0.00004 0.00081 0.00055 0.00139 2.02424 A5 1.94497 0.00010 0.00144 0.00061 0.00208 1.94705 A6 1.98621 0.00002 0.00099 0.00082 0.00186 1.98807 A7 2.25726 0.00013 0.00023 0.00006 0.00032 2.25758 A8 2.19319 -0.00007 -0.00029 -0.00005 -0.00032 2.19287 A9 1.82791 -0.00006 -0.00022 -0.00015 -0.00035 1.82756 A10 1.99926 0.00001 0.00042 0.00013 0.00061 1.99987 A11 2.10222 -0.00002 0.00138 0.00042 0.00190 2.10411 A12 2.11377 0.00002 0.00043 -0.00003 0.00050 2.11427 A13 2.13162 0.00002 0.00049 -0.00008 0.00040 2.13202 A14 1.83490 -0.00000 -0.00003 0.00006 0.00003 1.83492 A15 1.88911 0.00004 0.00028 0.00025 0.00054 1.88965 A16 1.94226 -0.00004 -0.00054 0.00021 -0.00032 1.94194 A17 1.92863 -0.00000 0.00002 0.00005 0.00008 1.92870 A18 1.89418 0.00002 -0.00002 -0.00030 -0.00032 1.89386 A19 1.92563 -0.00002 0.00024 -0.00017 0.00007 1.92571 A20 1.88399 0.00000 0.00001 -0.00007 -0.00006 1.88393 A21 1.89188 0.00005 0.00003 0.00036 0.00038 1.89226 A22 1.84041 -0.00006 0.00001 0.00007 0.00010 1.84051 A23 1.91598 -0.00000 -0.00028 -0.00006 -0.00034 1.91564 A24 2.01213 0.00004 0.00015 -0.00007 0.00008 2.01221 A25 1.87096 -0.00003 0.00009 -0.00008 0.00001 1.87096 A26 1.93131 0.00000 -0.00004 -0.00020 -0.00024 1.93106 A27 1.92573 0.00004 0.00018 0.00027 0.00044 1.92617 A28 1.85094 -0.00003 -0.00002 -0.00023 -0.00024 1.85070 A29 1.87129 -0.00001 -0.00040 0.00020 -0.00021 1.87108 A30 1.96267 -0.00003 -0.00008 -0.00015 -0.00023 1.96244 A31 1.90342 -0.00000 -0.00005 -0.00001 -0.00006 1.90336 A32 1.94724 0.00003 0.00037 -0.00006 0.00031 1.94754 A33 1.95937 -0.00001 -0.00002 -0.00011 -0.00013 1.95924 A34 1.86212 0.00001 0.00024 -0.00009 0.00014 1.86226 A35 1.94013 0.00000 0.00009 -0.00007 0.00002 1.94015 A36 1.77483 -0.00000 -0.00011 0.00020 0.00010 1.77493 A37 1.95352 0.00000 -0.00003 0.00002 -0.00001 1.95350 A38 1.96635 -0.00000 -0.00019 0.00007 -0.00012 1.96622 A39 1.77644 0.00003 0.00024 0.00012 0.00037 1.77682 A40 1.97268 -0.00001 -0.00007 0.00000 -0.00007 1.97260 A41 1.91897 0.00001 0.00027 -0.00029 -0.00001 1.91896 A42 1.95202 -0.00002 -0.00011 -0.00004 -0.00015 1.95188 A43 1.94023 -0.00001 -0.00033 0.00020 -0.00013 1.94011 A44 1.90151 0.00000 -0.00000 0.00001 0.00000 1.90151 A45 1.98714 -0.00005 0.00036 -0.00002 0.00034 1.98749 A46 2.09543 0.00003 0.00009 0.00005 0.00016 2.09559 A47 2.20032 0.00002 -0.00045 -0.00004 -0.00051 2.19982 A48 2.26041 0.00006 0.00033 -0.00022 0.00011 2.26053 A49 1.86991 -0.00002 0.00003 0.00023 0.00026 1.87016 A50 2.15286 -0.00004 -0.00035 -0.00001 -0.00037 2.15249 A51 2.11427 0.00001 0.00056 -0.00005 0.00050 2.11477 A52 2.18087 -0.00002 -0.00060 -0.00001 -0.00061 2.18026 A53 1.98799 0.00000 0.00002 0.00007 0.00010 1.98809 A54 1.91682 0.00004 0.00007 -0.00013 -0.00006 1.91676 A55 2.27427 -0.00003 0.00012 0.00013 0.00026 2.27452 A56 2.09195 -0.00001 -0.00017 0.00000 -0.00017 2.09178 A57 1.97522 0.00004 0.00014 -0.00001 0.00013 1.97535 A58 2.10607 -0.00002 -0.00013 -0.00005 -0.00017 2.10590 A59 2.20187 -0.00002 -0.00002 0.00006 0.00004 2.20192 D1 2.78744 0.00000 -0.00191 -0.00114 -0.00305 2.78438 D2 0.70748 -0.00003 -0.00174 -0.00106 -0.00281 0.70468 D3 -1.38538 -0.00000 -0.00142 -0.00115 -0.00257 -1.38795 D4 -1.09010 -0.00003 -0.00508 -0.00174 -0.00681 -1.09691 D5 -3.01989 -0.00003 -0.00508 -0.00187 -0.00695 -3.02684 D6 1.11322 -0.00003 -0.00505 -0.00185 -0.00691 1.10631 D7 -2.46016 -0.00001 0.00140 0.00066 0.00206 -2.45809 D8 -0.29626 0.00004 0.00162 0.00082 0.00243 -0.29383 D9 1.78465 0.00000 0.00143 0.00059 0.00203 1.78668 D10 2.00849 -0.00005 -0.00159 -0.00068 -0.00227 2.00622 D11 -0.12146 -0.00002 -0.00158 -0.00051 -0.00209 -0.12355 D12 -2.20391 -0.00003 -0.00180 -0.00042 -0.00222 -2.20613 D13 0.64245 -0.00013 -0.00782 -0.00366 -0.01146 0.63099 D14 -2.52337 -0.00012 -0.00744 -0.00418 -0.01161 -2.53498 D15 2.95105 -0.00005 -0.00391 -0.00130 -0.00523 2.94582 D16 -0.21477 -0.00005 -0.00354 -0.00182 -0.00538 -0.22014 D17 0.53412 0.00002 -0.00196 -0.00027 -0.00223 0.53189 D18 -1.52323 0.00003 -0.00210 -0.00057 -0.00267 -1.52590 D19 2.60127 0.00003 -0.00223 -0.00020 -0.00242 2.59885 D20 -2.72949 0.00000 -0.00456 -0.00196 -0.00652 -2.73601 D21 1.49635 0.00002 -0.00470 -0.00226 -0.00696 1.48939 D22 -0.66233 0.00001 -0.00483 -0.00188 -0.00671 -0.66905 D23 -0.10796 -0.00003 -0.00510 -0.00139 -0.00649 -0.11445 D24 3.03251 -0.00000 -0.00197 -0.00088 -0.00284 3.02967 D25 3.13606 -0.00002 -0.00290 0.00002 -0.00288 3.13319 D26 -0.00665 0.00001 0.00024 0.00053 0.00077 -0.00588 D27 -3.03635 0.00001 0.00209 0.00104 0.00314 -3.03320 D28 0.11245 -0.00001 0.00110 0.00123 0.00233 0.11478 D29 0.00775 0.00001 0.00005 -0.00029 -0.00024 0.00751 D30 -3.12664 -0.00001 -0.00095 -0.00011 -0.00106 -3.12770 D31 3.04765 0.00000 -0.00037 -0.00031 -0.00068 3.04697 D32 -0.06800 0.00000 -0.00078 0.00025 -0.00054 -0.06854 D33 0.28946 -0.00002 -0.00727 -0.00169 -0.00895 0.28051 D34 -2.82619 -0.00003 -0.00768 -0.00114 -0.00881 -2.83500 D35 -3.10954 0.00001 0.00194 0.00080 0.00275 -3.10679 D36 0.03334 -0.00002 -0.00165 0.00022 -0.00142 0.03192 D37 -0.35414 0.00003 0.00911 0.00231 0.01141 -0.34272 D38 2.78874 -0.00000 0.00552 0.00173 0.00724 2.79598 D39 -3.03363 0.00000 0.00027 -0.00066 -0.00039 -3.03402 D40 0.08055 0.00001 0.00071 -0.00125 -0.00054 0.08001 D41 3.10146 0.00006 0.00240 0.00095 0.00335 3.10481 D42 -0.05123 0.00001 0.00156 0.00161 0.00317 -0.04805 D43 0.00086 0.00003 0.00046 0.00042 0.00088 0.00174 D44 -3.12134 -0.00001 -0.00130 -0.00006 -0.00137 -3.12271 D45 -0.00537 -0.00002 -0.00031 -0.00007 -0.00038 -0.00575 D46 3.12855 -0.00001 0.00076 -0.00027 0.00049 3.12904 D47 0.83622 0.00002 0.00198 0.00086 0.00283 0.83905 D48 2.89883 -0.00001 0.00202 0.00065 0.00267 2.90150 D49 -1.21483 0.00001 0.00240 0.00046 0.00286 -1.21197 D50 2.94629 0.00001 0.00148 0.00109 0.00257 2.94886 D51 -1.27428 -0.00002 0.00152 0.00089 0.00241 -1.27187 D52 0.89524 -0.00001 0.00191 0.00070 0.00260 0.89784 D53 -1.27600 0.00001 0.00162 0.00073 0.00235 -1.27365 D54 0.78661 -0.00001 0.00166 0.00053 0.00219 0.78880 D55 2.95613 -0.00000 0.00204 0.00034 0.00238 2.95851 D56 0.59066 -0.00003 -0.00091 -0.00082 -0.00172 0.58894 D57 2.68694 -0.00004 -0.00092 -0.00079 -0.00171 2.68523 D58 -1.46730 -0.00004 -0.00078 -0.00099 -0.00176 -1.46907 D59 2.67661 0.00002 -0.00077 -0.00036 -0.00113 2.67548 D60 -1.51029 0.00001 -0.00079 -0.00033 -0.00112 -1.51141 D61 0.61865 0.00001 -0.00064 -0.00053 -0.00117 0.61748 D62 -1.48005 0.00001 -0.00056 -0.00069 -0.00125 -1.48130 D63 0.61623 -0.00000 -0.00058 -0.00066 -0.00124 0.61499 D64 2.74517 -0.00000 -0.00044 -0.00086 -0.00129 2.74388 D65 -1.49890 0.00000 0.00071 0.00003 0.00074 -1.49816 D66 0.48520 0.00001 0.00093 -0.00001 0.00091 0.48611 D67 2.58823 0.00001 0.00062 0.00020 0.00082 2.58905 D68 2.67808 -0.00001 0.00056 -0.00006 0.00049 2.67858 D69 -1.62100 -0.00001 0.00077 -0.00011 0.00066 -1.62034 D70 0.48204 -0.00001 0.00047 0.00010 0.00057 0.48261 D71 0.53297 -0.00001 0.00041 0.00010 0.00051 0.53348 D72 2.51707 -0.00001 0.00062 0.00006 0.00068 2.51775 D73 -1.66308 -0.00001 0.00032 0.00027 0.00059 -1.66249 D74 1.41644 -0.00001 -0.00002 0.00034 0.00032 1.41677 D75 -0.69430 -0.00001 -0.00002 0.00029 0.00026 -0.69404 D76 -2.82411 0.00001 0.00029 0.00016 0.00046 -2.82366 D77 -0.63907 -0.00000 -0.00004 0.00041 0.00036 -0.63871 D78 -2.74981 0.00000 -0.00005 0.00036 0.00030 -2.74951 D79 1.40356 0.00002 0.00027 0.00023 0.00050 1.40405 D80 -2.73308 -0.00001 0.00014 0.00024 0.00038 -2.73270 D81 1.43937 0.00000 0.00014 0.00018 0.00032 1.43968 D82 -0.69045 0.00002 0.00045 0.00006 0.00051 -0.68994 D83 0.00385 -0.00002 -0.00044 -0.00061 -0.00104 0.00280 D84 3.12839 0.00001 0.00112 -0.00018 0.00093 3.12932 D85 -3.13878 0.00000 0.00246 -0.00014 0.00232 -3.13646 D86 -0.01424 0.00003 0.00402 0.00028 0.00430 -0.00994 D87 -0.01274 -0.00004 -0.00274 0.00007 -0.00267 -0.01541 D88 -3.13330 -0.00008 -0.00465 -0.00045 -0.00510 -3.13840 D89 3.14043 0.00001 -0.00187 -0.00062 -0.00249 3.13794 D90 0.01987 -0.00003 -0.00378 -0.00114 -0.00492 0.01495 Item Value Threshold Converged? Maximum Force 0.000169 0.002500 YES RMS Force 0.000037 0.001667 YES Maximum Displacement 0.047536 0.010000 NO RMS Displacement 0.007085 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.849411 0.000000 3 O 2.709532 3.085984 0.000000 4 O 7.130163 8.878874 6.437559 0.000000 5 N 3.605381 7.606473 4.793640 4.619250 0.000000 6 N 4.407200 4.352449 2.334475 4.601617 4.801208 7 N 3.067518 5.656726 2.860433 4.087699 2.326054 8 N 5.160091 7.926351 5.189953 2.299857 2.322402 9 N 6.306242 6.414788 4.551625 3.063223 5.456934 10 C 1.426878 3.763584 2.435029 7.461255 4.523789 11 C 3.941373 2.924662 1.425412 6.020023 5.425387 12 C 2.396038 2.463685 1.436557 7.545308 5.344820 13 C 3.770429 1.421327 2.382482 7.957822 6.402241 14 C 4.238148 2.367046 2.358133 6.739886 6.006808 15 C 3.876667 7.030291 4.218928 3.474584 1.385999 16 C 4.086633 5.383043 2.859414 3.600645 3.563082 17 C 5.918837 7.813665 5.279993 1.219282 3.643247 18 C 5.394264 6.515231 4.175788 2.386360 4.096956 19 C 5.793161 5.199796 3.648389 4.272004 5.741229 20 H 0.968854 5.612782 3.670149 7.592906 3.622256 21 H 4.913045 0.970173 3.530389 9.641192 7.990089 22 H 2.919898 7.188137 4.568452 5.428292 1.012479 23 H 4.537999 8.574742 5.789766 4.616552 1.012831 24 H 2.120534 5.175474 2.278635 5.068884 2.516102 25 H 2.093550 3.959554 3.363194 8.510457 5.356318 26 H 2.085182 4.086497 2.806945 6.903167 4.256786 27 H 4.768708 2.826100 2.071263 6.599441 6.348802 28 H 2.715381 2.577587 2.049297 8.400873 5.983997 29 H 4.028263 2.088128 3.298793 8.517497 6.725440 30 H 5.324886 2.499352 3.296858 7.165306 6.973900 31 H 4.105314 3.312244 2.811245 6.239452 5.450453 32 H 6.495354 5.041963 4.089964 5.192768 6.782659 6 7 8 9 10 6 N 0.000000 7 N 2.487574 0.000000 8 N 4.090656 2.392022 0.000000 9 N 2.254052 3.577595 3.765023 0.000000 10 C 4.165269 3.466072 5.709019 6.219520 0.000000 11 C 1.452470 3.173674 5.238734 3.638010 3.399604 12 C 3.507012 3.726538 6.112075 5.742468 1.528836 13 C 3.683876 4.556490 6.824268 5.805810 2.554738 14 C 2.525571 3.896064 5.926354 4.436604 3.223233 15 C 3.660232 1.389476 1.294235 4.081489 4.509789 16 C 1.373987 1.376158 2.732283 2.261512 4.167704 17 C 3.608368 2.869291 1.418579 2.589618 6.255121 18 C 2.215459 2.425342 2.420545 1.384458 5.509502 19 C 1.395531 3.549058 4.494717 1.304076 5.528575 20 H 5.267068 3.652205 5.482995 7.062080 1.963445 21 H 5.137453 6.200130 8.539582 7.270281 3.865370 22 H 4.950922 2.509272 3.146182 5.935531 3.820645 23 H 5.623115 3.199149 2.423720 5.988578 5.442399 24 H 2.802578 1.018143 3.276372 4.342359 2.695086 25 H 5.195365 4.533130 6.710149 7.271852 1.099525 26 H 3.924991 3.153750 5.221980 5.785618 1.100726 27 H 2.062308 4.098777 6.051324 3.935528 4.253169 28 H 4.325139 4.536714 6.922425 6.571699 2.153152 29 H 4.520625 5.095745 7.290742 6.545369 2.632738 30 H 3.042522 4.802496 6.653725 4.608763 4.266197 31 H 2.642800 3.492667 5.346428 4.304029 3.105977 32 H 2.158812 4.541303 5.573839 2.130449 6.090574 11 12 13 14 15 11 C 0.000000 12 C 2.354427 0.000000 13 C 2.378434 1.544787 0.000000 14 C 1.536766 2.382853 1.527947 0.000000 15 C 4.534593 5.019375 5.882581 5.201892 0.000000 16 C 2.555040 3.979133 4.465307 3.436346 2.327111 17 C 4.971524 6.360969 6.849429 5.715890 2.375227 18 C 3.638690 5.329345 5.670776 4.454724 2.714629 19 C 2.533672 4.806920 4.737819 3.391144 4.448584 20 H 4.861192 3.217795 4.493276 5.024275 4.196102 21 H 3.688142 2.657549 1.961436 3.221048 7.555193 22 H 5.328570 4.854060 5.928421 5.724420 2.043422 23 H 6.352286 6.330340 7.341936 6.890293 1.994602 24 H 3.031945 3.004666 4.092558 3.769545 2.098973 25 H 4.298701 2.147936 2.887528 3.892339 5.496310 26 H 3.389823 2.172216 2.698511 2.953531 4.119144 27 H 1.096276 2.961767 2.830883 2.179744 5.428712 28 H 3.108828 1.097079 2.199303 3.294889 5.787693 29 H 3.351542 2.206078 1.100385 2.200176 6.325037 30 H 2.206069 3.346648 2.183631 1.092011 6.068735 31 H 2.169652 2.796120 2.177156 1.094534 4.660063 32 H 2.807647 5.160142 4.856306 3.531377 5.513354 16 17 18 19 20 16 C 0.000000 17 C 2.465184 0.000000 18 C 1.379340 1.468890 0.000000 19 C 2.192992 3.579909 2.135420 0.000000 20 H 4.811595 6.407212 6.054016 6.637816 0.000000 21 H 6.083614 8.537714 7.286209 6.068522 5.601126 22 H 3.859557 4.387100 4.628873 6.042649 2.770034 23 H 4.314973 3.841415 4.604252 6.439728 4.434486 24 H 2.092725 3.853657 3.325037 4.068234 2.799189 25 H 5.255228 7.310552 6.587022 6.536693 2.239265 26 H 3.807727 5.735109 5.048123 5.206354 2.461855 27 H 3.337973 5.637465 4.232223 2.688277 5.719213 28 H 4.836931 7.212652 6.188105 5.589268 3.464181 29 H 5.149013 7.413659 6.333954 5.559859 4.562098 30 H 4.123269 6.252847 4.920846 3.499044 6.105108 31 H 3.168574 5.223379 4.123490 3.514247 4.770663 32 H 3.222185 4.608929 3.193139 1.082633 7.381487 21 22 23 24 25 21 H 0.000000 22 H 7.495697 0.000000 23 H 8.971690 1.697682 0.000000 24 H 5.591582 2.404768 3.511564 0.000000 25 H 3.835490 4.540581 6.219529 3.752923 0.000000 26 H 4.378144 3.568323 5.100242 2.663589 1.779380 27 H 3.589970 6.306846 7.279447 3.939572 5.060572 28 H 2.405196 5.474785 6.981956 3.697829 2.411346 29 H 2.364367 6.129978 7.613143 4.640650 2.622830 30 H 3.447010 6.741228 7.823899 4.783972 4.835831 31 H 4.079474 5.142972 6.257678 3.520267 3.808638 32 H 5.942360 7.036410 7.507112 4.949811 7.028559 26 27 28 29 30 26 H 0.000000 27 H 4.385495 0.000000 28 H 3.065296 3.427338 0.000000 29 H 2.608928 3.891748 2.799955 0.000000 30 H 3.963317 2.429437 4.131315 2.711005 0.000000 31 H 2.477810 3.054817 3.850269 2.445852 1.779531 32 H 5.828637 2.578746 5.857824 5.712282 3.336475 31 32 31 H 0.000000 32 H 3.880126 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.540897 2.712721 -0.418764 2 8 0 -4.291924 -1.257827 0.009476 3 8 0 -1.669814 0.058371 -0.947321 4 8 0 4.573998 -0.881820 0.306877 5 7 0 2.036541 2.961870 -0.046424 6 7 0 0.045357 -1.398057 -0.325406 7 7 0 0.928124 0.918020 -0.114374 8 7 0 3.295142 1.027372 0.212793 9 7 0 2.001560 -2.494702 -0.098722 10 6 0 -2.337073 1.925690 0.465921 11 6 0 -1.395281 -1.225878 -0.393123 12 6 0 -2.786388 0.670393 -0.282199 13 6 0 -3.361536 -0.406190 0.664659 14 6 0 -2.123961 -1.252368 0.959641 15 6 0 2.139130 1.582203 0.037178 16 6 0 1.028336 -0.453989 -0.151253 17 6 0 3.470455 -0.379875 0.176915 18 6 0 2.222035 -1.130732 -0.010970 19 6 0 0.717345 -2.620549 -0.287321 20 1 0 -1.524376 3.624178 -0.090660 21 1 0 -5.047739 -0.725620 -0.285033 22 1 0 1.198505 3.369128 0.349747 23 1 0 2.892391 3.417151 0.246945 24 1 0 0.120276 1.397645 -0.506750 25 1 0 -3.231084 2.475504 0.793649 26 1 0 -1.760430 1.650909 1.362344 27 1 0 -1.784221 -2.006822 -1.056955 28 1 0 -3.509484 0.954616 -1.056751 29 1 0 -3.798787 0.036141 1.572404 30 1 0 -2.389287 -2.261377 1.282118 31 1 0 -1.500507 -0.785825 1.728827 32 1 0 0.178405 -3.550952 -0.413767 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6577678 0.2831341 0.2071946 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1532.4367480874 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -963.510694355 A.U. after 10 cycles Convg = 0.4939D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000163446 RMS 0.000030090 Step number 22 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.33D+00 RLast= 3.63D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00162 0.00424 0.00501 0.00543 0.00756 Eigenvalues --- 0.01424 0.01467 0.01640 0.02113 0.02271 Eigenvalues --- 0.02363 0.02485 0.02771 0.02918 0.03007 Eigenvalues --- 0.03102 0.03367 0.03422 0.04331 0.04693 Eigenvalues --- 0.04908 0.05124 0.05414 0.05511 0.05842 Eigenvalues --- 0.06000 0.06153 0.06308 0.06517 0.07115 Eigenvalues --- 0.07288 0.07931 0.08237 0.09644 0.11331 Eigenvalues --- 0.11831 0.13899 0.14453 0.15560 0.15832 Eigenvalues --- 0.15992 0.16040 0.16153 0.16755 0.17123 Eigenvalues --- 0.20508 0.21117 0.22509 0.23396 0.24043 Eigenvalues --- 0.24605 0.25040 0.25141 0.25206 0.25379 Eigenvalues --- 0.25479 0.27573 0.27796 0.29255 0.33949 Eigenvalues --- 0.34114 0.34320 0.34501 0.34535 0.34557 Eigenvalues --- 0.34699 0.35406 0.39036 0.39421 0.39844 Eigenvalues --- 0.41013 0.41824 0.44296 0.45586 0.46455 Eigenvalues --- 0.49934 0.51230 0.51306 0.51379 0.54121 Eigenvalues --- 0.56489 0.58270 0.60386 0.61080 0.61701 Eigenvalues --- 0.63440 0.65758 0.70899 0.71770 0.97189 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.356 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.55873 -0.38556 -0.38017 0.11907 0.13433 DIIS coeff's: 0.00563 -0.14515 0.05327 0.05950 -0.02545 DIIS coeff's: 0.00581 Cosine: 0.727 > 0.500 Length: 1.497 GDIIS step was calculated using 11 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00362167 RMS(Int)= 0.00000941 Iteration 2 RMS(Cart)= 0.00000983 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000474 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69641 0.00001 0.00011 0.00005 0.00015 2.69656 R2 1.83087 -0.00000 -0.00001 0.00001 0.00000 1.83087 R3 2.68592 -0.00008 -0.00005 -0.00014 -0.00020 2.68572 R4 1.83336 0.00000 0.00001 -0.00001 -0.00000 1.83336 R5 2.69364 -0.00003 0.00006 0.00003 0.00009 2.69373 R6 2.71470 -0.00004 0.00005 -0.00003 0.00001 2.71471 R7 2.30411 -0.00003 0.00008 -0.00004 0.00004 2.30415 R8 2.61916 0.00005 -0.00047 0.00002 -0.00046 2.61870 R9 1.91331 -0.00010 -0.00009 -0.00015 -0.00023 1.91307 R10 1.91397 -0.00013 -0.00014 -0.00015 -0.00029 1.91368 R11 2.74477 -0.00002 -0.00008 0.00001 -0.00007 2.74470 R12 2.59646 0.00001 0.00020 -0.00012 0.00008 2.59654 R13 2.63717 -0.00003 0.00011 -0.00000 0.00010 2.63727 R14 2.62573 -0.00008 -0.00023 -0.00003 -0.00027 2.62546 R15 2.60056 -0.00005 -0.00008 -0.00012 -0.00020 2.60036 R16 1.92401 -0.00002 -0.00017 -0.00002 -0.00019 1.92382 R17 2.44575 -0.00006 0.00007 -0.00002 0.00005 2.44580 R18 2.68073 0.00015 -0.00082 0.00042 -0.00040 2.68032 R19 2.61625 -0.00004 -0.00004 0.00003 -0.00002 2.61623 R20 2.46435 -0.00002 0.00002 -0.00005 -0.00003 2.46432 R21 2.88908 0.00002 0.00018 -0.00011 0.00006 2.88914 R22 2.07780 -0.00001 -0.00002 -0.00001 -0.00002 2.07778 R23 2.08007 -0.00002 -0.00004 -0.00004 -0.00008 2.07999 R24 2.90407 0.00003 0.00012 0.00003 0.00016 2.90423 R25 2.07166 0.00001 0.00005 -0.00002 0.00003 2.07169 R26 2.91922 0.00003 0.00003 0.00010 0.00012 2.91935 R27 2.07318 -0.00002 -0.00015 0.00003 -0.00012 2.07306 R28 2.88740 -0.00001 -0.00006 -0.00004 -0.00010 2.88730 R29 2.07943 0.00002 -0.00001 0.00004 0.00003 2.07945 R30 2.06360 0.00000 0.00004 -0.00003 0.00001 2.06361 R31 2.06837 0.00000 0.00000 -0.00001 -0.00000 2.06836 R32 2.60657 0.00000 -0.00010 0.00001 -0.00010 2.60648 R33 2.77580 -0.00016 0.00027 -0.00022 0.00005 2.77585 R34 2.04588 -0.00005 -0.00008 -0.00001 -0.00009 2.04579 A1 1.89488 0.00001 -0.00033 0.00012 -0.00021 1.89467 A2 1.89779 0.00000 -0.00014 0.00017 0.00002 1.89781 A3 1.93214 0.00004 0.00027 -0.00009 0.00016 1.93230 A4 2.02424 -0.00005 0.00057 0.00019 0.00073 2.02497 A5 1.94705 0.00005 0.00130 0.00030 0.00158 1.94863 A6 1.98807 0.00003 0.00101 0.00053 0.00151 1.98958 A7 2.25758 0.00003 0.00019 -0.00010 0.00009 2.25767 A8 2.19287 -0.00004 -0.00021 -0.00004 -0.00026 2.19261 A9 1.82756 0.00001 -0.00014 0.00007 -0.00008 1.82748 A10 1.99987 -0.00000 0.00013 0.00002 0.00017 2.00003 A11 2.10411 -0.00002 0.00065 0.00012 0.00080 2.10491 A12 2.11427 0.00003 0.00020 -0.00001 0.00021 2.11447 A13 2.13202 -0.00004 0.00011 -0.00003 0.00008 2.13210 A14 1.83492 -0.00000 0.00000 0.00002 0.00002 1.83494 A15 1.88965 0.00003 0.00037 -0.00001 0.00036 1.89001 A16 1.94194 -0.00004 -0.00039 -0.00008 -0.00047 1.94147 A17 1.92870 -0.00001 -0.00004 -0.00002 -0.00006 1.92864 A18 1.89386 0.00002 -0.00005 0.00006 0.00001 1.89387 A19 1.92571 -0.00001 0.00002 0.00000 0.00002 1.92573 A20 1.88393 0.00001 0.00010 0.00005 0.00014 1.88408 A21 1.89226 0.00003 0.00011 0.00005 0.00016 1.89242 A22 1.84051 -0.00002 -0.00002 -0.00002 -0.00004 1.84047 A23 1.91564 -0.00001 -0.00012 0.00002 -0.00010 1.91555 A24 2.01221 -0.00001 0.00023 -0.00033 -0.00010 2.01211 A25 1.87096 -0.00001 -0.00017 0.00010 -0.00007 1.87089 A26 1.93106 0.00003 -0.00004 0.00018 0.00014 1.93121 A27 1.92617 0.00003 0.00028 0.00022 0.00050 1.92667 A28 1.85070 -0.00001 -0.00027 0.00010 -0.00018 1.85053 A29 1.87108 -0.00001 -0.00006 -0.00016 -0.00022 1.87086 A30 1.96244 -0.00001 -0.00013 -0.00007 -0.00019 1.96225 A31 1.90336 -0.00000 0.00009 -0.00006 0.00004 1.90340 A32 1.94754 0.00000 0.00009 -0.00003 0.00006 1.94760 A33 1.95924 -0.00001 -0.00008 -0.00003 -0.00011 1.95914 A34 1.86226 0.00000 0.00015 -0.00008 0.00007 1.86233 A35 1.94015 0.00000 0.00008 0.00011 0.00019 1.94035 A36 1.77493 -0.00001 0.00004 -0.00021 -0.00018 1.77476 A37 1.95350 0.00000 -0.00002 0.00006 0.00004 1.95355 A38 1.96622 0.00000 -0.00017 0.00012 -0.00005 1.96617 A39 1.77682 0.00000 0.00010 0.00007 0.00017 1.77699 A40 1.97260 -0.00000 -0.00009 -0.00005 -0.00014 1.97246 A41 1.91896 0.00001 0.00022 -0.00000 0.00022 1.91918 A42 1.95188 -0.00001 -0.00027 -0.00006 -0.00033 1.95155 A43 1.94011 0.00001 0.00012 -0.00002 0.00009 1.94020 A44 1.90151 -0.00000 -0.00006 0.00006 -0.00000 1.90151 A45 1.98749 -0.00002 0.00005 0.00011 0.00017 1.98765 A46 2.09559 -0.00000 0.00007 -0.00007 -0.00000 2.09559 A47 2.19982 0.00003 -0.00012 -0.00004 -0.00017 2.19965 A48 2.26053 0.00001 0.00006 -0.00009 -0.00003 2.26050 A49 1.87016 -0.00003 0.00006 -0.00002 0.00004 1.87021 A50 2.15249 0.00002 -0.00012 0.00011 -0.00002 2.15247 A51 2.11477 -0.00003 0.00023 -0.00011 0.00011 2.11489 A52 2.18026 0.00002 -0.00036 0.00013 -0.00023 2.18003 A53 1.98809 0.00000 0.00013 -0.00002 0.00011 1.98821 A54 1.91676 0.00002 0.00004 -0.00002 0.00001 1.91677 A55 2.27452 -0.00002 0.00009 0.00005 0.00014 2.27466 A56 2.09178 -0.00000 -0.00011 -0.00002 -0.00014 2.09164 A57 1.97535 0.00001 0.00005 -0.00005 -0.00000 1.97534 A58 2.10590 0.00001 0.00000 0.00004 0.00004 2.10594 A59 2.20192 -0.00001 -0.00005 0.00001 -0.00004 2.20188 D1 2.78438 -0.00002 -0.00143 -0.00185 -0.00328 2.78110 D2 0.70468 -0.00003 -0.00137 -0.00187 -0.00324 0.70144 D3 -1.38795 -0.00001 -0.00120 -0.00186 -0.00306 -1.39102 D4 -1.09691 -0.00001 -0.00398 -0.00072 -0.00470 -1.10161 D5 -3.02684 -0.00000 -0.00407 -0.00041 -0.00448 -3.03132 D6 1.10631 -0.00001 -0.00400 -0.00057 -0.00457 1.10174 D7 -2.45809 0.00002 0.00112 0.00058 0.00170 -2.45639 D8 -0.29383 0.00001 0.00144 0.00021 0.00165 -0.29218 D9 1.78668 0.00002 0.00132 0.00042 0.00175 1.78843 D10 2.00622 -0.00001 -0.00161 -0.00023 -0.00185 2.00437 D11 -0.12355 -0.00001 -0.00145 -0.00034 -0.00179 -0.12535 D12 -2.20613 -0.00000 -0.00138 -0.00028 -0.00166 -2.20779 D13 0.63099 -0.00008 -0.00608 -0.00267 -0.00876 0.62223 D14 -2.53498 -0.00008 -0.00608 -0.00272 -0.00881 -2.54379 D15 2.94582 -0.00003 -0.00278 -0.00139 -0.00415 2.94167 D16 -0.22014 -0.00003 -0.00278 -0.00144 -0.00421 -0.22435 D17 0.53189 0.00002 0.00066 -0.00049 0.00017 0.53206 D18 -1.52590 0.00004 0.00047 -0.00029 0.00017 -1.52573 D19 2.59885 0.00002 0.00049 -0.00038 0.00011 2.59896 D20 -2.73601 0.00002 -0.00145 -0.00133 -0.00278 -2.73879 D21 1.48939 0.00003 -0.00165 -0.00114 -0.00278 1.48661 D22 -0.66905 0.00001 -0.00162 -0.00123 -0.00285 -0.67189 D23 -0.11445 0.00001 -0.00287 -0.00067 -0.00354 -0.11798 D24 3.02967 0.00000 -0.00120 -0.00090 -0.00210 3.02757 D25 3.13319 0.00002 -0.00109 0.00005 -0.00104 3.13214 D26 -0.00588 0.00001 0.00058 -0.00019 0.00039 -0.00549 D27 -3.03320 -0.00001 0.00121 0.00082 0.00203 -3.03118 D28 0.11478 0.00000 0.00102 0.00088 0.00190 0.11668 D29 0.00751 -0.00001 -0.00045 0.00013 -0.00032 0.00719 D30 -3.12770 -0.00000 -0.00064 0.00020 -0.00044 -3.12814 D31 3.04697 0.00000 -0.00062 -0.00015 -0.00078 3.04619 D32 -0.06854 -0.00000 -0.00063 -0.00010 -0.00073 -0.06927 D33 0.28051 -0.00001 -0.00354 -0.00052 -0.00405 0.27645 D34 -2.83500 -0.00001 -0.00354 -0.00046 -0.00400 -2.83900 D35 -3.10679 0.00000 0.00170 0.00005 0.00176 -3.10503 D36 0.03192 0.00001 -0.00021 0.00032 0.00011 0.03203 D37 -0.34272 0.00000 0.00474 0.00045 0.00519 -0.33753 D38 2.79598 0.00001 0.00283 0.00072 0.00355 2.79953 D39 -3.03402 -0.00001 -0.00039 -0.00032 -0.00071 -3.03473 D40 0.08001 -0.00001 -0.00038 -0.00038 -0.00077 0.07924 D41 3.10481 0.00004 0.00220 0.00071 0.00291 3.10771 D42 -0.04805 0.00001 0.00201 0.00058 0.00259 -0.04546 D43 0.00174 -0.00000 0.00026 -0.00010 0.00016 0.00190 D44 -3.12271 -0.00001 -0.00081 -0.00004 -0.00085 -3.12356 D45 -0.00575 0.00001 0.00012 -0.00002 0.00010 -0.00565 D46 3.12904 -0.00000 0.00033 -0.00009 0.00024 3.12927 D47 0.83905 0.00002 0.00131 0.00132 0.00263 0.84168 D48 2.90150 0.00001 0.00107 0.00156 0.00262 2.90412 D49 -1.21197 0.00001 0.00116 0.00142 0.00259 -1.20938 D50 2.94886 -0.00000 0.00102 0.00125 0.00228 2.95114 D51 -1.27187 -0.00001 0.00078 0.00149 0.00227 -1.26961 D52 0.89784 -0.00001 0.00088 0.00136 0.00223 0.90007 D53 -1.27365 0.00001 0.00112 0.00134 0.00247 -1.27118 D54 0.78880 0.00001 0.00088 0.00158 0.00246 0.79126 D55 2.95851 0.00001 0.00098 0.00145 0.00242 2.96094 D56 0.58894 0.00000 -0.00082 0.00007 -0.00075 0.58818 D57 2.68523 -0.00002 -0.00112 0.00002 -0.00110 2.68412 D58 -1.46907 -0.00001 -0.00111 0.00006 -0.00105 -1.47011 D59 2.67548 0.00002 -0.00056 -0.00008 -0.00064 2.67485 D60 -1.51141 -0.00000 -0.00086 -0.00012 -0.00099 -1.51240 D61 0.61748 0.00000 -0.00085 -0.00008 -0.00093 0.61655 D62 -1.48130 0.00001 -0.00065 -0.00004 -0.00069 -1.48199 D63 0.61499 -0.00001 -0.00095 -0.00009 -0.00104 0.61395 D64 2.74388 -0.00000 -0.00093 -0.00005 -0.00098 2.74290 D65 -1.49816 0.00001 0.00073 0.00054 0.00127 -1.49689 D66 0.48611 0.00001 0.00089 0.00032 0.00121 0.48732 D67 2.58905 0.00001 0.00070 0.00037 0.00107 2.59012 D68 2.67858 -0.00001 0.00065 0.00024 0.00088 2.67946 D69 -1.62034 -0.00001 0.00080 0.00002 0.00082 -1.61951 D70 0.48261 -0.00001 0.00061 0.00006 0.00068 0.48328 D71 0.53348 -0.00000 0.00055 0.00039 0.00094 0.53442 D72 2.51775 -0.00000 0.00071 0.00017 0.00087 2.51863 D73 -1.66249 -0.00001 0.00052 0.00021 0.00073 -1.66176 D74 1.41677 -0.00001 -0.00013 -0.00035 -0.00049 1.41628 D75 -0.69404 -0.00000 0.00004 -0.00031 -0.00027 -0.69430 D76 -2.82366 0.00001 0.00023 -0.00033 -0.00010 -2.82376 D77 -0.63871 -0.00001 -0.00012 -0.00019 -0.00031 -0.63902 D78 -2.74951 0.00000 0.00005 -0.00014 -0.00009 -2.74960 D79 1.40405 0.00001 0.00024 -0.00017 0.00007 1.40413 D80 -2.73270 -0.00001 -0.00004 -0.00020 -0.00023 -2.73294 D81 1.43968 0.00000 0.00013 -0.00015 -0.00001 1.43967 D82 -0.68994 0.00001 0.00032 -0.00017 0.00015 -0.68979 D83 0.00280 -0.00001 -0.00054 0.00019 -0.00036 0.00245 D84 3.12932 -0.00000 0.00040 0.00013 0.00054 3.12986 D85 -3.13646 -0.00001 0.00100 -0.00003 0.00097 -3.13549 D86 -0.00994 -0.00001 0.00194 -0.00008 0.00186 -0.00808 D87 -0.01541 -0.00002 -0.00176 -0.00056 -0.00231 -0.01772 D88 -3.13840 -0.00003 -0.00292 -0.00049 -0.00341 3.14137 D89 3.13794 0.00000 -0.00156 -0.00043 -0.00198 3.13596 D90 0.01495 -0.00000 -0.00272 -0.00036 -0.00308 0.01187 Item Value Threshold Converged? Maximum Force 0.000163 0.002500 YES RMS Force 0.000030 0.001667 YES Maximum Displacement 0.025584 0.010000 NO RMS Displacement 0.003623 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.849573 0.000000 3 O 2.711914 3.084967 0.000000 4 O 7.130555 8.877524 6.438426 0.000000 5 N 3.605105 7.606397 4.793036 4.619102 0.000000 6 N 4.408765 4.352327 2.334617 4.601560 4.800852 7 N 3.068281 5.656600 2.860281 4.087428 2.325859 8 N 5.160068 7.925798 5.190051 2.299759 2.322213 9 N 6.307523 6.414242 4.552285 3.063177 5.456575 10 C 1.426960 3.763588 2.435486 7.457215 4.523691 11 C 3.943273 2.924512 1.425459 6.019736 5.425369 12 C 2.396443 2.463567 1.436564 7.543762 5.344031 13 C 3.771017 1.421224 2.382383 7.955571 6.403494 14 C 4.239322 2.366981 2.358203 6.737392 6.008885 15 C 3.876653 7.029985 4.218717 3.474581 1.385758 16 C 4.087791 5.382688 2.859761 3.600483 3.562788 17 C 5.919220 7.812785 5.280561 1.219303 3.642899 18 C 5.395231 6.514642 4.176338 2.386261 4.096663 19 C 5.794768 5.199528 3.648947 4.271948 5.740860 20 H 0.968855 5.611945 3.672499 7.594801 3.625591 21 H 4.914732 0.970172 3.532019 9.641636 7.991372 22 H 2.912064 7.185224 4.563009 5.429753 1.012355 23 H 4.535579 8.573687 5.789022 4.618338 1.012677 24 H 2.121939 5.174303 2.277922 5.069599 2.516230 25 H 2.093280 3.959100 3.363698 8.505426 5.356514 26 H 2.085177 4.087224 2.806291 6.895270 4.257021 27 H 4.770960 2.826570 2.071247 6.599980 6.347876 28 H 2.714569 2.577752 2.049093 8.400377 5.981511 29 H 4.028548 2.088183 3.298990 8.514050 6.727986 30 H 5.326003 2.499115 3.296669 7.163054 6.976438 31 H 4.106759 3.312215 2.811985 6.235503 5.454383 32 H 6.497165 5.041891 4.090561 5.192672 6.782236 6 7 8 9 10 6 N 0.000000 7 N 2.487499 0.000000 8 N 4.090571 2.391819 0.000000 9 N 2.254083 3.577445 3.764954 0.000000 10 C 4.163877 3.464938 5.706526 6.216822 0.000000 11 C 1.452433 3.173846 5.238687 3.637826 3.399209 12 C 3.506642 3.725774 6.110821 5.741707 1.528870 13 C 3.683796 4.557159 6.823927 5.804527 2.554658 14 C 2.525536 3.897461 5.926554 4.434821 3.222410 15 C 3.660134 1.389334 1.294262 4.081441 4.508215 16 C 1.374029 1.376052 2.732146 2.261472 4.165687 17 C 3.608375 2.868997 1.418367 2.589716 6.251782 18 C 2.215487 2.425190 2.420481 1.384449 5.506757 19 C 1.395586 3.548964 4.494634 1.304060 5.526586 20 H 5.269371 3.655140 5.485262 7.064319 1.963375 21 H 5.139135 6.201576 8.540540 7.271499 3.866828 22 H 4.949051 2.507379 3.147861 5.935350 3.817343 23 H 5.623394 3.199163 2.425359 5.989651 5.439782 24 H 2.802038 1.018041 3.276789 4.342380 2.694291 25 H 5.193604 4.531938 6.707240 7.268410 1.099512 26 H 3.921499 3.151418 5.217420 5.779694 1.100683 27 H 2.062236 4.098395 6.051093 3.935983 4.253503 28 H 4.325218 4.535180 6.920872 6.572033 2.153162 29 H 4.520478 5.097012 7.290480 6.543309 2.632803 30 H 3.042813 4.804242 6.654508 4.607182 4.265382 31 H 2.642689 3.495276 5.346970 4.301043 3.104975 32 H 2.158845 4.541197 5.573704 2.130374 6.088889 11 12 13 14 15 11 C 0.000000 12 C 2.354604 0.000000 13 C 2.378629 1.544851 0.000000 14 C 1.536851 2.382692 1.527896 0.000000 15 C 4.534644 5.018316 5.882992 5.203068 0.000000 16 C 2.555098 3.978343 4.465019 3.436302 2.327026 17 C 4.971393 6.359630 6.848089 5.714617 2.375115 18 C 3.638594 5.328367 5.669793 4.453671 2.714615 19 C 2.533519 4.806537 4.736941 3.389643 4.448513 20 H 4.863208 3.217552 4.493096 5.025297 4.198760 21 H 3.689957 2.659478 1.961357 3.221194 7.556350 22 H 5.326022 4.849004 5.927782 5.726056 2.043560 23 H 6.352260 6.328252 7.341676 6.891301 1.995303 24 H 3.031410 3.003368 4.092385 3.769950 2.099222 25 H 4.297944 2.147963 2.886298 3.890255 5.494622 26 H 3.388081 2.172230 2.699319 2.952469 4.116429 27 H 1.096291 2.962683 2.831574 2.179934 5.428239 28 H 3.109402 1.097015 2.199352 3.294952 5.785761 29 H 3.351750 2.206176 1.100398 2.200103 6.326039 30 H 2.206049 3.346422 2.183356 1.092014 6.070430 31 H 2.169883 2.796038 2.177176 1.094531 4.662352 32 H 2.807496 5.160080 4.855403 3.529540 5.513236 16 17 18 19 20 16 C 0.000000 17 C 2.465065 0.000000 18 C 1.379287 1.468917 0.000000 19 C 2.193005 3.579964 2.135417 0.000000 20 H 4.814098 6.409277 6.056347 6.640063 0.000000 21 H 6.085006 8.538527 7.287355 6.070049 5.601175 22 H 3.858266 4.388059 4.628897 6.041573 2.766452 23 H 4.315425 3.842828 4.605343 6.440418 4.434738 24 H 2.092662 3.854122 3.325241 4.067984 2.802832 25 H 5.252873 7.306505 6.583674 6.534084 2.237837 26 H 3.803265 5.728564 5.042322 5.201588 2.462860 27 H 3.337999 5.637736 4.232452 2.688738 5.721394 28 H 4.836349 7.211863 6.187763 5.589963 3.462242 29 H 5.148662 7.411685 6.332481 5.558391 4.561455 30 H 4.123647 6.252030 4.920218 3.497647 6.106004 31 H 3.168569 5.221351 4.121737 3.511785 4.772298 32 H 3.222175 4.608945 3.193082 1.082586 7.383639 21 22 23 24 25 21 H 0.000000 22 H 7.493124 0.000000 23 H 8.971710 1.698284 0.000000 24 H 5.592298 2.399762 3.511518 0.000000 25 H 3.836247 4.537871 6.216637 3.752355 0.000000 26 H 4.379934 3.569184 5.097465 2.661925 1.779427 27 H 3.592873 6.302774 7.278973 3.938599 5.060857 28 H 2.408164 5.466288 6.978415 3.695636 2.412168 29 H 2.362825 6.131934 7.613480 4.641158 2.620940 30 H 3.446259 6.743886 7.825620 4.784485 4.833588 31 H 4.079303 5.148325 6.259956 3.521963 3.805892 32 H 5.944050 7.035092 7.507709 4.949470 7.026213 26 27 28 29 30 26 H 0.000000 27 H 4.384415 0.000000 28 H 3.065411 3.429015 0.000000 29 H 2.610989 3.892361 2.799775 0.000000 30 H 3.962487 2.429278 4.131353 2.710680 0.000000 31 H 2.476414 3.054950 3.850221 2.445804 1.779530 32 H 5.824283 2.579459 5.859127 5.710634 3.334336 31 32 31 H 0.000000 32 H 3.877191 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.540882 2.714939 -0.413200 2 8 0 -4.291901 -1.256570 0.007945 3 8 0 -1.670435 0.059374 -0.947684 4 8 0 4.572460 -0.882684 0.314111 5 7 0 2.037620 2.961348 -0.052096 6 7 0 0.045138 -1.397786 -0.328061 7 7 0 0.928504 0.918011 -0.117339 8 7 0 3.295082 1.026949 0.211657 9 7 0 2.000770 -2.494906 -0.098448 10 6 0 -2.334464 1.924429 0.470846 11 6 0 -1.395486 -1.225612 -0.395284 12 6 0 -2.785536 0.671399 -0.280082 13 6 0 -3.361120 -0.406804 0.664771 14 6 0 -2.123832 -1.254016 0.957719 15 6 0 2.139458 1.582025 0.034063 16 6 0 1.028191 -0.453972 -0.152620 17 6 0 3.469691 -0.380258 0.179330 18 6 0 2.221503 -1.130978 -0.010839 19 6 0 0.716778 -2.620489 -0.288622 20 1 0 -1.526424 3.625819 -0.083399 21 1 0 -5.049444 -0.724143 -0.281685 22 1 0 1.196134 3.369633 0.335291 23 1 0 2.891297 3.418234 0.244561 24 1 0 0.119825 1.397476 -0.507926 25 1 0 -3.227689 2.473115 0.802540 26 1 0 -1.755393 1.646949 1.364817 27 1 0 -1.784422 -2.005672 -1.060182 28 1 0 -3.508841 0.958191 -1.053401 29 1 0 -3.797887 0.033905 1.573553 30 1 0 -2.389806 -2.263465 1.278288 31 1 0 -1.499976 -0.789377 1.727727 32 1 0 0.177791 -3.550787 -0.415244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6575846 0.2832063 0.2072290 311 basis functions, 584 primitive gaussians, 311 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1532.4734497876 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -963.510696442 A.U. after 10 cycles Convg = 0.4665D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000215654 RMS 0.000023295 Step number 23 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.79D+00 RLast= 2.36D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00164 0.00415 0.00491 0.00529 0.00645 Eigenvalues --- 0.01433 0.01493 0.01622 0.02114 0.02227 Eigenvalues --- 0.02352 0.02479 0.02672 0.02916 0.03009 Eigenvalues --- 0.03099 0.03348 0.03421 0.04332 0.04641 Eigenvalues --- 0.04930 0.05123 0.05400 0.05557 0.05853 Eigenvalues --- 0.06006 0.06108 0.06298 0.06533 0.07124 Eigenvalues --- 0.07274 0.07932 0.08244 0.09635 0.11342 Eigenvalues --- 0.11797 0.13867 0.14434 0.15607 0.15839 Eigenvalues --- 0.15997 0.16017 0.16081 0.16693 0.17118 Eigenvalues --- 0.20502 0.21078 0.22542 0.23376 0.24046 Eigenvalues --- 0.24601 0.25036 0.25137 0.25174 0.25288 Eigenvalues --- 0.25466 0.27633 0.27644 0.29462 0.33949 Eigenvalues --- 0.34125 0.34305 0.34477 0.34535 0.34554 Eigenvalues --- 0.34690 0.35039 0.39046 0.39414 0.39914 Eigenvalues --- 0.40889 0.41755 0.44256 0.45158 0.46433 Eigenvalues --- 0.49775 0.51151 0.51295 0.51378 0.53848 Eigenvalues --- 0.56359 0.58219 0.60570 0.61063 0.61518 Eigenvalues --- 0.61997 0.65963 0.68761 0.71618 0.97038 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.66837 -0.66240 -0.63318 0.65138 0.11894 DIIS coeff's: -0.11618 -0.05013 0.03870 -0.00679 -0.01480 DIIS coeff's: 0.00452 0.00208 -0.00049 Cosine: 0.720 > 0.500 Length: 1.817 GDIIS step was calculated using 13 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00102499 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69656 0.00003 0.00003 0.00012 0.00015 2.69671 R2 1.83087 -0.00001 -0.00001 -0.00001 -0.00002 1.83085 R3 2.68572 -0.00004 -0.00026 0.00010 -0.00016 2.68557 R4 1.83336 -0.00000 -0.00001 0.00000 -0.00001 1.83335 R5 2.69373 -0.00000 0.00003 -0.00002 0.00001 2.69374 R6 2.71471 -0.00003 -0.00009 -0.00001 -0.00010 2.71461 R7 2.30415 -0.00001 -0.00002 -0.00000 -0.00003 2.30412 R8 2.61870 0.00004 0.00003 -0.00006 -0.00003 2.61867 R9 1.91307 -0.00006 -0.00020 0.00001 -0.00018 1.91289 R10 1.91368 -0.00007 -0.00026 0.00003 -0.00023 1.91345 R11 2.74470 0.00003 -0.00002 0.00007 0.00004 2.74474 R12 2.59654 -0.00003 -0.00001 -0.00003 -0.00003 2.59651 R13 2.63727 -0.00004 -0.00005 -0.00000 -0.00005 2.63723 R14 2.62546 -0.00000 -0.00010 0.00011 0.00001 2.62547 R15 2.60036 -0.00002 -0.00011 0.00003 -0.00008 2.60028 R16 1.92382 -0.00001 -0.00001 -0.00003 -0.00003 1.92378 R17 2.44580 -0.00002 -0.00007 0.00002 -0.00005 2.44576 R18 2.68032 0.00022 0.00030 0.00019 0.00049 2.68081 R19 2.61623 -0.00003 -0.00007 0.00003 -0.00004 2.61619 R20 2.46432 0.00001 -0.00001 0.00003 0.00002 2.46434 R21 2.88914 -0.00002 -0.00010 0.00009 -0.00000 2.88914 R22 2.07778 -0.00001 -0.00002 -0.00003 -0.00005 2.07772 R23 2.07999 -0.00001 -0.00004 -0.00000 -0.00005 2.07994 R24 2.90423 0.00000 0.00009 -0.00003 0.00006 2.90429 R25 2.07169 -0.00001 0.00001 -0.00003 -0.00002 2.07167 R26 2.91935 0.00001 0.00017 -0.00004 0.00013 2.91948 R27 2.07306 0.00001 -0.00003 0.00002 -0.00001 2.07305 R28 2.88730 0.00001 0.00002 0.00003 0.00004 2.88735 R29 2.07945 0.00000 0.00006 -0.00005 0.00001 2.07946 R30 2.06361 0.00000 0.00002 -0.00001 0.00002 2.06363 R31 2.06836 -0.00000 -0.00003 0.00001 -0.00002 2.06834 R32 2.60648 0.00003 -0.00003 0.00007 0.00004 2.60652 R33 2.77585 -0.00013 -0.00034 -0.00002 -0.00035 2.77550 R34 2.04579 -0.00001 -0.00009 0.00004 -0.00005 2.04574 A1 1.89467 0.00001 0.00005 0.00002 0.00007 1.89474 A2 1.89781 0.00001 0.00007 0.00002 0.00009 1.89791 A3 1.93230 0.00001 0.00016 -0.00006 0.00011 1.93241 A4 2.02497 -0.00001 0.00012 0.00020 0.00034 2.02531 A5 1.94863 0.00001 0.00063 0.00009 0.00073 1.94936 A6 1.98958 0.00002 0.00063 0.00022 0.00086 1.99045 A7 2.25767 0.00001 0.00005 0.00001 0.00007 2.25774 A8 2.19261 -0.00001 -0.00015 -0.00001 -0.00015 2.19247 A9 1.82748 0.00001 -0.00000 -0.00001 -0.00001 1.82747 A10 2.00003 0.00001 -0.00006 0.00001 -0.00004 1.99999 A11 2.10491 -0.00003 -0.00012 -0.00014 -0.00024 2.10467 A12 2.11447 0.00001 -0.00013 0.00010 -0.00001 2.11446 A13 2.13210 -0.00005 -0.00009 -0.00006 -0.00015 2.13195 A14 1.83494 -0.00000 -0.00001 0.00002 0.00001 1.83496 A15 1.89001 -0.00001 0.00005 0.00009 0.00014 1.89015 A16 1.94147 0.00001 -0.00009 0.00004 -0.00005 1.94142 A17 1.92864 -0.00001 -0.00003 -0.00023 -0.00026 1.92838 A18 1.89387 0.00000 0.00008 -0.00006 0.00002 1.89389 A19 1.92573 0.00001 -0.00012 0.00021 0.00008 1.92581 A20 1.88408 0.00000 0.00011 -0.00004 0.00006 1.88414 A21 1.89242 0.00001 0.00017 0.00003 0.00020 1.89262 A22 1.84047 -0.00000 -0.00002 0.00012 0.00010 1.84057 A23 1.91555 -0.00001 0.00001 -0.00012 -0.00011 1.91544 A24 2.01211 -0.00001 -0.00005 0.00002 -0.00003 2.01209 A25 1.87089 -0.00000 -0.00010 -0.00007 -0.00017 1.87072 A26 1.93121 0.00001 -0.00000 0.00001 0.00001 1.93121 A27 1.92667 0.00000 0.00021 0.00002 0.00023 1.92689 A28 1.85053 -0.00000 -0.00003 -0.00001 -0.00004 1.85048 A29 1.87086 0.00000 -0.00007 0.00000 -0.00007 1.87079 A30 1.96225 0.00000 -0.00017 0.00008 -0.00009 1.96216 A31 1.90340 -0.00001 0.00006 -0.00005 0.00001 1.90340 A32 1.94760 0.00000 0.00002 -0.00004 -0.00002 1.94757 A33 1.95914 -0.00000 -0.00009 0.00008 -0.00002 1.95912 A34 1.86233 0.00000 0.00001 0.00007 0.00008 1.86241 A35 1.94035 -0.00000 0.00008 0.00000 0.00008 1.94042 A36 1.77476 0.00000 -0.00005 0.00007 0.00002 1.77478 A37 1.95355 0.00000 0.00004 -0.00014 -0.00011 1.95344 A38 1.96617 0.00000 0.00000 -0.00006 -0.00006 1.96611 A39 1.77699 -0.00001 0.00019 -0.00011 0.00008 1.77707 A40 1.97246 0.00000 -0.00012 -0.00001 -0.00013 1.97234 A41 1.91918 0.00000 0.00010 -0.00001 0.00009 1.91927 A42 1.95155 0.00000 -0.00024 0.00012 -0.00012 1.95143 A43 1.94020 0.00001 0.00013 0.00003 0.00016 1.94036 A44 1.90151 -0.00000 -0.00004 -0.00003 -0.00007 1.90144 A45 1.98765 -0.00002 -0.00003 -0.00006 -0.00009 1.98756 A46 2.09559 0.00000 -0.00002 0.00003 0.00001 2.09559 A47 2.19965 0.00001 0.00005 0.00004 0.00008 2.19974 A48 2.26050 -0.00001 -0.00009 0.00001 -0.00007 2.26043 A49 1.87021 -0.00000 -0.00002 0.00004 0.00003 1.87023 A50 2.15247 0.00001 0.00010 -0.00005 0.00004 2.15252 A51 2.11489 -0.00003 -0.00013 -0.00005 -0.00018 2.11471 A52 2.18003 0.00003 0.00009 0.00006 0.00015 2.18019 A53 1.98821 -0.00000 0.00004 -0.00001 0.00003 1.98823 A54 1.91677 -0.00001 0.00002 -0.00006 -0.00004 1.91674 A55 2.27466 -0.00001 -0.00000 -0.00002 -0.00002 2.27464 A56 2.09164 0.00002 -0.00002 0.00008 0.00005 2.09170 A57 1.97534 0.00000 0.00000 0.00001 0.00001 1.97535 A58 2.10594 0.00000 0.00005 -0.00002 0.00004 2.10598 A59 2.20188 -0.00001 -0.00006 0.00001 -0.00005 2.20183 D1 2.78110 -0.00002 -0.00131 -0.00172 -0.00303 2.77808 D2 0.70144 -0.00002 -0.00139 -0.00173 -0.00312 0.69832 D3 -1.39102 -0.00002 -0.00144 -0.00155 -0.00299 -1.39401 D4 -1.10161 0.00001 -0.00153 0.00060 -0.00093 -1.10254 D5 -3.03132 0.00001 -0.00144 0.00044 -0.00099 -3.03231 D6 1.10174 0.00000 -0.00149 0.00047 -0.00102 1.10071 D7 -2.45639 0.00001 0.00073 -0.00007 0.00066 -2.45573 D8 -0.29218 0.00000 0.00076 0.00005 0.00080 -0.29138 D9 1.78843 0.00001 0.00075 0.00006 0.00081 1.78924 D10 2.00437 -0.00000 -0.00069 0.00003 -0.00065 2.00372 D11 -0.12535 -0.00000 -0.00058 -0.00007 -0.00064 -0.12599 D12 -2.20779 -0.00000 -0.00055 -0.00002 -0.00056 -2.20835 D13 0.62223 -0.00004 -0.00336 -0.00119 -0.00454 0.61768 D14 -2.54379 -0.00004 -0.00339 -0.00117 -0.00456 -2.54835 D15 2.94167 -0.00001 -0.00159 -0.00056 -0.00216 2.93951 D16 -0.22435 -0.00001 -0.00162 -0.00055 -0.00217 -0.22652 D17 0.53206 0.00001 0.00106 -0.00000 0.00105 0.53311 D18 -1.52573 0.00000 0.00099 -0.00019 0.00080 -1.52493 D19 2.59896 0.00001 0.00110 -0.00016 0.00094 2.59989 D20 -2.73879 0.00001 0.00009 -0.00001 0.00008 -2.73871 D21 1.48661 0.00001 0.00002 -0.00020 -0.00018 1.48643 D22 -0.67189 0.00001 0.00014 -0.00017 -0.00004 -0.67193 D23 -0.11798 0.00001 -0.00081 0.00005 -0.00076 -0.11874 D24 3.02757 -0.00000 -0.00078 -0.00005 -0.00083 3.02674 D25 3.13214 0.00001 0.00001 0.00006 0.00007 3.13221 D26 -0.00549 -0.00000 0.00004 -0.00004 0.00000 -0.00549 D27 -3.03118 -0.00000 0.00066 0.00007 0.00074 -3.03044 D28 0.11668 0.00000 0.00076 0.00012 0.00088 0.11756 D29 0.00719 -0.00000 -0.00010 0.00007 -0.00003 0.00716 D30 -3.12814 0.00000 -0.00000 0.00011 0.00011 -3.12804 D31 3.04619 -0.00001 -0.00033 -0.00029 -0.00061 3.04557 D32 -0.06927 -0.00001 -0.00030 -0.00030 -0.00060 -0.06986 D33 0.27645 0.00000 0.00044 -0.00022 0.00022 0.27667 D34 -2.83900 0.00000 0.00047 -0.00023 0.00024 -2.83877 D35 -3.10503 0.00000 0.00043 0.00022 0.00066 -3.10438 D36 0.03203 0.00001 0.00040 0.00033 0.00073 0.03277 D37 -0.33753 -0.00002 -0.00033 0.00010 -0.00024 -0.33777 D38 2.79953 -0.00001 -0.00036 0.00021 -0.00016 2.79937 D39 -3.03473 -0.00001 -0.00048 -0.00005 -0.00053 -3.03526 D40 0.07924 -0.00001 -0.00051 -0.00004 -0.00055 0.07870 D41 3.10771 0.00000 0.00106 0.00012 0.00119 3.10890 D42 -0.04546 0.00001 0.00110 0.00032 0.00142 -0.04404 D43 0.00190 -0.00000 -0.00008 0.00004 -0.00004 0.00185 D44 -3.12356 -0.00000 -0.00031 0.00000 -0.00030 -3.12386 D45 -0.00565 0.00000 0.00011 -0.00006 0.00005 -0.00560 D46 3.12927 -0.00000 0.00001 -0.00011 -0.00010 3.12917 D47 0.84168 -0.00001 -0.00003 -0.00023 -0.00026 0.84143 D48 2.90412 -0.00001 -0.00004 -0.00018 -0.00022 2.90391 D49 -1.20938 -0.00001 -0.00009 -0.00021 -0.00031 -1.20969 D50 2.95114 -0.00000 -0.00006 -0.00016 -0.00021 2.95092 D51 -1.26961 -0.00000 -0.00007 -0.00011 -0.00017 -1.26978 D52 0.90007 -0.00000 -0.00012 -0.00014 -0.00026 0.89981 D53 -1.27118 0.00001 0.00005 -0.00013 -0.00007 -1.27126 D54 0.79126 0.00000 0.00004 -0.00008 -0.00004 0.79122 D55 2.96094 0.00001 -0.00001 -0.00011 -0.00012 2.96081 D56 0.58818 -0.00001 -0.00059 -0.00005 -0.00063 0.58755 D57 2.68412 -0.00001 -0.00081 0.00003 -0.00078 2.68334 D58 -1.47011 -0.00001 -0.00087 -0.00002 -0.00090 -1.47101 D59 2.67485 0.00001 -0.00042 0.00009 -0.00033 2.67452 D60 -1.51240 0.00001 -0.00064 0.00017 -0.00048 -1.51288 D61 0.61655 0.00000 -0.00070 0.00011 -0.00059 0.61596 D62 -1.48199 -0.00000 -0.00058 0.00002 -0.00056 -1.48255 D63 0.61395 0.00000 -0.00081 0.00009 -0.00072 0.61324 D64 2.74290 -0.00000 -0.00087 0.00004 -0.00083 2.74207 D65 -1.49689 -0.00000 0.00021 -0.00009 0.00012 -1.49677 D66 0.48732 0.00000 0.00016 0.00006 0.00021 0.48753 D67 2.59012 0.00000 0.00015 -0.00004 0.00011 2.59023 D68 2.67946 -0.00000 0.00007 -0.00015 -0.00008 2.67938 D69 -1.61951 -0.00000 0.00002 -0.00000 0.00002 -1.61950 D70 0.48328 -0.00000 0.00001 -0.00010 -0.00009 0.48320 D71 0.53442 -0.00000 0.00011 -0.00011 -0.00000 0.53441 D72 2.51863 0.00000 0.00006 0.00003 0.00009 2.51872 D73 -1.66176 0.00000 0.00005 -0.00006 -0.00001 -1.66177 D74 1.41628 0.00000 0.00012 0.00016 0.00028 1.41656 D75 -0.69430 0.00000 0.00026 0.00018 0.00044 -0.69386 D76 -2.82376 0.00000 0.00039 0.00010 0.00049 -2.82327 D77 -0.63902 0.00000 0.00024 0.00002 0.00025 -0.63877 D78 -2.74960 0.00000 0.00038 0.00003 0.00041 -2.74919 D79 1.40413 0.00000 0.00051 -0.00004 0.00047 1.40459 D80 -2.73294 0.00000 0.00022 0.00017 0.00039 -2.73254 D81 1.43967 0.00000 0.00037 0.00019 0.00055 1.44022 D82 -0.68979 0.00000 0.00049 0.00011 0.00061 -0.68918 D83 0.00245 0.00000 0.00002 0.00000 0.00003 0.00247 D84 3.12986 0.00000 0.00022 0.00003 0.00025 3.13011 D85 -3.13549 -0.00000 0.00005 -0.00009 -0.00004 -3.13552 D86 -0.00808 -0.00001 0.00025 -0.00006 0.00019 -0.00788 D87 -0.01772 0.00000 -0.00068 -0.00003 -0.00071 -0.01843 D88 3.14137 0.00000 -0.00093 -0.00006 -0.00099 3.14038 D89 3.13596 -0.00001 -0.00072 -0.00023 -0.00095 3.13500 D90 0.01187 -0.00000 -0.00097 -0.00027 -0.00123 0.01063 Item Value Threshold Converged? Maximum Force 0.000216 0.002500 YES RMS Force 0.000023 0.001667 YES Maximum Displacement 0.006622 0.010000 YES RMS Displacement 0.001025 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.427 -DE/DX = 0.0 ! ! R2 R(1,20) 0.9689 -DE/DX = 0.0 ! ! R3 R(2,13) 1.4212 -DE/DX = 0.0 ! ! R4 R(2,21) 0.9702 -DE/DX = 0.0 ! ! R5 R(3,11) 1.4255 -DE/DX = 0.0 ! ! R6 R(3,12) 1.4366 -DE/DX = 0.0 ! ! R7 R(4,17) 1.2193 -DE/DX = 0.0 ! ! R8 R(5,15) 1.3858 -DE/DX = 0.0 ! ! R9 R(5,22) 1.0124 -DE/DX = -0.0001 ! ! R10 R(5,23) 1.0127 -DE/DX = -0.0001 ! ! R11 R(6,11) 1.4524 -DE/DX = 0.0 ! ! R12 R(6,16) 1.374 -DE/DX = 0.0 ! ! R13 R(6,19) 1.3956 -DE/DX = 0.0 ! ! R14 R(7,15) 1.3893 -DE/DX = 0.0 ! ! R15 R(7,16) 1.3761 -DE/DX = 0.0 ! ! R16 R(7,24) 1.018 -DE/DX = 0.0 ! ! R17 R(8,15) 1.2943 -DE/DX = 0.0 ! ! R18 R(8,17) 1.4184 -DE/DX = 0.0002 ! ! R19 R(9,18) 1.3844 -DE/DX = 0.0 ! ! R20 R(9,19) 1.3041 -DE/DX = 0.0 ! ! R21 R(10,12) 1.5289 -DE/DX = 0.0 ! ! R22 R(10,25) 1.0995 -DE/DX = 0.0 ! ! R23 R(10,26) 1.1007 -DE/DX = 0.0 ! ! R24 R(11,14) 1.5369 -DE/DX = 0.0 ! ! R25 R(11,27) 1.0963 -DE/DX = 0.0 ! ! R26 R(12,13) 1.5449 -DE/DX = 0.0 ! ! R27 R(12,28) 1.097 -DE/DX = 0.0 ! ! R28 R(13,14) 1.5279 -DE/DX = 0.0 ! ! R29 R(13,29) 1.1004 -DE/DX = 0.0 ! ! R30 R(14,30) 1.092 -DE/DX = 0.0 ! ! R31 R(14,31) 1.0945 -DE/DX = 0.0 ! ! R32 R(16,18) 1.3793 -DE/DX = 0.0 ! ! R33 R(17,18) 1.4689 -DE/DX = -0.0001 ! ! R34 R(19,32) 1.0826 -DE/DX = 0.0 ! ! A1 A(10,1,20) 108.5566 -DE/DX = 0.0 ! ! A2 A(13,2,21) 108.7366 -DE/DX = 0.0 ! ! A3 A(11,3,12) 110.7126 -DE/DX = 0.0 ! ! A4 A(15,5,22) 116.0224 -DE/DX = 0.0 ! ! A5 A(15,5,23) 111.6482 -DE/DX = 0.0 ! ! A6 A(22,5,23) 113.9948 -DE/DX = 0.0 ! ! A7 A(11,6,16) 129.3547 -DE/DX = 0.0 ! ! A8 A(11,6,19) 125.6274 -DE/DX = 0.0 ! ! A9 A(16,6,19) 104.707 -DE/DX = 0.0 ! ! A10 A(15,7,16) 114.5933 -DE/DX = 0.0 ! ! A11 A(15,7,24) 120.6024 -DE/DX = 0.0 ! ! A12 A(16,7,24) 121.1503 -DE/DX = 0.0 ! ! A13 A(15,8,17) 122.1604 -DE/DX = 0.0 ! ! A14 A(18,9,19) 105.1345 -DE/DX = 0.0 ! ! A15 A(1,10,12) 108.2896 -DE/DX = 0.0 ! ! A16 A(1,10,25) 111.2378 -DE/DX = 0.0 ! ! A17 A(1,10,26) 110.5029 -DE/DX = 0.0 ! ! A18 A(12,10,25) 108.5106 -DE/DX = 0.0 ! ! A19 A(12,10,26) 110.3361 -DE/DX = 0.0 ! ! A20 A(25,10,26) 107.9497 -DE/DX = 0.0 ! ! A21 A(3,11,6) 108.4279 -DE/DX = 0.0 ! ! A22 A(3,11,14) 105.451 -DE/DX = 0.0 ! ! A23 A(3,11,27) 109.7527 -DE/DX = 0.0 ! ! A24 A(6,11,14) 115.2857 -DE/DX = 0.0 ! ! A25 A(6,11,27) 107.1943 -DE/DX = 0.0 ! ! A26 A(14,11,27) 110.65 -DE/DX = 0.0 ! ! A27 A(3,12,10) 110.39 -DE/DX = 0.0 ! ! A28 A(3,12,13) 106.0273 -DE/DX = 0.0 ! ! A29 A(3,12,28) 107.1922 -DE/DX = 0.0 ! ! A30 A(10,12,13) 112.4287 -DE/DX = 0.0 ! ! A31 A(10,12,28) 109.0567 -DE/DX = 0.0 ! ! A32 A(13,12,28) 111.5891 -DE/DX = 0.0 ! ! A33 A(2,13,12) 112.2502 -DE/DX = 0.0 ! ! A34 A(2,13,14) 106.7036 -DE/DX = 0.0 ! ! A35 A(2,13,29) 111.1736 -DE/DX = 0.0 ! ! A36 A(12,13,14) 101.6862 -DE/DX = 0.0 ! ! A37 A(12,13,29) 111.93 -DE/DX = 0.0 ! ! A38 A(14,13,29) 112.6532 -DE/DX = 0.0 ! ! A39 A(11,14,13) 101.814 -DE/DX = 0.0 ! ! A40 A(11,14,30) 113.0139 -DE/DX = 0.0 ! ! A41 A(11,14,31) 109.9608 -DE/DX = 0.0 ! ! A42 A(13,14,30) 111.8156 -DE/DX = 0.0 ! ! A43 A(13,14,31) 111.1654 -DE/DX = 0.0 ! ! A44 A(30,14,31) 108.9485 -DE/DX = 0.0 ! ! A45 A(5,15,7) 113.8841 -DE/DX = 0.0 ! ! A46 A(5,15,8) 120.0683 -DE/DX = 0.0 ! ! A47 A(7,15,8) 126.0309 -DE/DX = 0.0 ! ! A48 A(6,16,7) 129.517 -DE/DX = 0.0 ! ! A49 A(6,16,18) 107.1549 -DE/DX = 0.0 ! ! A50 A(7,16,18) 123.3277 -DE/DX = 0.0 ! ! A51 A(4,17,8) 121.174 -DE/DX = 0.0 ! ! A52 A(4,17,18) 124.9065 -DE/DX = 0.0 ! ! A53 A(8,17,18) 113.9158 -DE/DX = 0.0 ! ! A54 A(9,18,16) 109.8231 -DE/DX = 0.0 ! ! A55 A(9,18,17) 130.3284 -DE/DX = 0.0 ! ! A56 A(16,18,17) 119.8423 -DE/DX = 0.0 ! ! A57 A(6,19,9) 113.1789 -DE/DX = 0.0 ! ! A58 A(6,19,32) 120.6616 -DE/DX = 0.0 ! ! A59 A(9,19,32) 126.1584 -DE/DX = 0.0 ! ! D1 D(20,1,10,12) 159.3455 -DE/DX = 0.0 ! ! D2 D(20,1,10,25) 40.1897 -DE/DX = 0.0 ! ! D3 D(20,1,10,26) -79.6995 -DE/DX = 0.0 ! ! D4 D(21,2,13,12) -63.1175 -DE/DX = 0.0 ! ! D5 D(21,2,13,14) -173.6817 -DE/DX = 0.0 ! ! D6 D(21,2,13,29) 63.1248 -DE/DX = 0.0 ! ! D7 D(12,3,11,6) -140.7409 -DE/DX = 0.0 ! ! D8 D(12,3,11,14) -16.7406 -DE/DX = 0.0 ! ! D9 D(12,3,11,27) 102.4693 -DE/DX = 0.0 ! ! D10 D(11,3,12,10) 114.842 -DE/DX = 0.0 ! ! D11 D(11,3,12,13) -7.1819 -DE/DX = 0.0 ! ! D12 D(11,3,12,28) -126.497 -DE/DX = 0.0 ! ! D13 D(22,5,15,7) 35.6509 -DE/DX = 0.0 ! ! D14 D(22,5,15,8) -145.7485 -DE/DX = 0.0 ! ! D15 D(23,5,15,7) 168.545 -DE/DX = 0.0 ! ! D16 D(23,5,15,8) -12.8544 -DE/DX = 0.0 ! ! D17 D(16,6,11,3) 30.4848 -DE/DX = 0.0 ! ! D18 D(16,6,11,14) -87.4178 -DE/DX = 0.0 ! ! D19 D(16,6,11,27) 148.9092 -DE/DX = 0.0 ! ! D20 D(19,6,11,3) -156.9211 -DE/DX = 0.0 ! ! D21 D(19,6,11,14) 85.1763 -DE/DX = 0.0 ! ! D22 D(19,6,11,27) -38.4967 -DE/DX = 0.0 ! ! D23 D(11,6,16,7) -6.76 -DE/DX = 0.0 ! ! D24 D(11,6,16,18) 173.467 -DE/DX = 0.0 ! ! D25 D(19,6,16,7) 179.4585 -DE/DX = 0.0 ! ! D26 D(19,6,16,18) -0.3145 -DE/DX = 0.0 ! ! D27 D(11,6,19,9) -173.6737 -DE/DX = 0.0 ! ! D28 D(11,6,19,32) 6.6851 -DE/DX = 0.0 ! ! D29 D(16,6,19,9) 0.4118 -DE/DX = 0.0 ! ! D30 D(16,6,19,32) -179.2294 -DE/DX = 0.0 ! ! D31 D(16,7,15,5) 174.5337 -DE/DX = 0.0 ! ! D32 D(16,7,15,8) -3.9687 -DE/DX = 0.0 ! ! D33 D(24,7,15,5) 15.8396 -DE/DX = 0.0 ! ! D34 D(24,7,15,8) -162.6628 -DE/DX = 0.0 ! ! D35 D(15,7,16,6) -177.9052 -DE/DX = 0.0 ! ! D36 D(15,7,16,18) 1.8353 -DE/DX = 0.0 ! ! D37 D(24,7,16,6) -19.3392 -DE/DX = 0.0 ! ! D38 D(24,7,16,18) 160.4012 -DE/DX = 0.0 ! ! D39 D(17,8,15,5) -173.8773 -DE/DX = 0.0 ! ! D40 D(17,8,15,7) 4.5404 -DE/DX = 0.0 ! ! D41 D(15,8,17,4) 178.0589 -DE/DX = 0.0 ! ! D42 D(15,8,17,18) -2.6048 -DE/DX = 0.0 ! ! D43 D(19,9,18,16) 0.1088 -DE/DX = 0.0 ! ! D44 D(19,9,18,17) -178.9667 -DE/DX = 0.0 ! ! D45 D(18,9,19,6) -0.3237 -DE/DX = 0.0 ! ! D46 D(18,9,19,32) 179.294 -DE/DX = 0.0 ! ! D47 D(1,10,12,3) 48.2249 -DE/DX = 0.0 ! ! D48 D(1,10,12,13) 166.3941 -DE/DX = 0.0 ! ! D49 D(1,10,12,28) -69.2925 -DE/DX = 0.0 ! ! D50 D(25,10,12,3) 169.0878 -DE/DX = 0.0 ! ! D51 D(25,10,12,13) -72.743 -DE/DX = 0.0 ! ! D52 D(25,10,12,28) 51.5704 -DE/DX = 0.0 ! ! D53 D(26,10,12,3) -72.8335 -DE/DX = 0.0 ! ! D54 D(26,10,12,13) 45.3357 -DE/DX = 0.0 ! ! D55 D(26,10,12,28) 169.6491 -DE/DX = 0.0 ! ! D56 D(3,11,14,13) 33.7004 -DE/DX = 0.0 ! ! D57 D(3,11,14,30) 153.789 -DE/DX = 0.0 ! ! D58 D(3,11,14,31) -84.2314 -DE/DX = 0.0 ! ! D59 D(6,11,14,13) 153.2574 -DE/DX = 0.0 ! ! D60 D(6,11,14,30) -86.6541 -DE/DX = 0.0 ! ! D61 D(6,11,14,31) 35.3255 -DE/DX = 0.0 ! ! D62 D(27,11,14,13) -84.9117 -DE/DX = 0.0 ! ! D63 D(27,11,14,30) 35.1769 -DE/DX = 0.0 ! ! D64 D(27,11,14,31) 157.1565 -DE/DX = 0.0 ! ! D65 D(3,12,13,2) -85.7655 -DE/DX = 0.0 ! ! D66 D(3,12,13,14) 27.9214 -DE/DX = 0.0 ! ! D67 D(3,12,13,29) 148.4028 -DE/DX = 0.0 ! ! D68 D(10,12,13,2) 153.5218 -DE/DX = 0.0 ! ! D69 D(10,12,13,14) -92.7913 -DE/DX = 0.0 ! ! D70 D(10,12,13,29) 27.6902 -DE/DX = 0.0 ! ! D71 D(28,12,13,2) 30.6198 -DE/DX = 0.0 ! ! D72 D(28,12,13,14) 144.3067 -DE/DX = 0.0 ! ! D73 D(28,12,13,29) -95.2119 -DE/DX = 0.0 ! ! D74 D(2,13,14,11) 81.1469 -DE/DX = 0.0 ! ! D75 D(2,13,14,30) -39.7806 -DE/DX = 0.0 ! ! D76 D(2,13,14,31) -161.7895 -DE/DX = 0.0 ! ! D77 D(12,13,14,11) -36.6132 -DE/DX = 0.0 ! ! D78 D(12,13,14,30) -157.5406 -DE/DX = 0.0 ! ! D79 D(12,13,14,31) 80.4505 -DE/DX = 0.0 ! ! D80 D(29,13,14,11) -156.5857 -DE/DX = 0.0 ! ! D81 D(29,13,14,30) 82.4868 -DE/DX = 0.0 ! ! D82 D(29,13,14,31) -39.5221 -DE/DX = 0.0 ! ! D83 D(6,16,18,9) 0.1403 -DE/DX = 0.0 ! ! D84 D(6,16,18,17) 179.3278 -DE/DX = 0.0 ! ! D85 D(7,16,18,9) -179.6501 -DE/DX = 0.0 ! ! D86 D(7,16,18,17) -0.4627 -DE/DX = 0.0 ! ! D87 D(4,17,18,9) -1.0153 -DE/DX = 0.0 ! ! D88 D(4,17,18,16) 179.9874 -DE/DX = 0.0 ! ! D89 D(8,17,18,9) 179.6771 -DE/DX = 0.0 ! ! D90 D(8,17,18,16) 0.6799 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.849573 0.000000 3 O 2.711914 3.084967 0.000000 4 O 7.130555 8.877524 6.438426 0.000000 5 N 3.605105 7.606397 4.793036 4.619102 0.000000 6 N 4.408765 4.352327 2.334617 4.601560 4.800852 7 N 3.068281 5.656600 2.860281 4.087428 2.325859 8 N 5.160068 7.925798 5.190051 2.299759 2.322213 9 N 6.307523 6.414242 4.552285 3.063177 5.456575 10 C 1.426960 3.763588 2.435486 7.457215 4.523691 11 C 3.943273 2.924512 1.425459 6.019736 5.425369 12 C 2.396443 2.463567 1.436564 7.543762 5.344031 13 C 3.771017 1.421224 2.382383 7.955571 6.403494 14 C 4.239322 2.366981 2.358203 6.737392 6.008885 15 C 3.876653 7.029985 4.218717 3.474581 1.385758 16 C 4.087791 5.382688 2.859761 3.600483 3.562788 17 C 5.919220 7.812785 5.280561 1.219303 3.642899 18 C 5.395231 6.514642 4.176338 2.386261 4.096663 19 C 5.794768 5.199528 3.648947 4.271948 5.740860 20 H 0.968855 5.611945 3.672499 7.594801 3.625591 21 H 4.914732 0.970172 3.532019 9.641636 7.991372 22 H 2.912064 7.185224 4.563009 5.429753 1.012355 23 H 4.535579 8.573687 5.789022 4.618338 1.012677 24 H 2.121939 5.174303 2.277922 5.069599 2.516230 25 H 2.093280 3.959100 3.363698 8.505426 5.356514 26 H 2.085177 4.087224 2.806291 6.895270 4.257021 27 H 4.770960 2.826570 2.071247 6.599980 6.347876 28 H 2.714569 2.577752 2.049093 8.400377 5.981511 29 H 4.028548 2.088183 3.298990 8.514050 6.727986 30 H 5.326003 2.499115 3.296669 7.163054 6.976438 31 H 4.106759 3.312215 2.811985 6.235503 5.454383 32 H 6.497165 5.041891 4.090561 5.192672 6.782236 6 7 8 9 10 6 N 0.000000 7 N 2.487499 0.000000 8 N 4.090571 2.391819 0.000000 9 N 2.254083 3.577445 3.764954 0.000000 10 C 4.163877 3.464938 5.706526 6.216822 0.000000 11 C 1.452433 3.173846 5.238687 3.637826 3.399209 12 C 3.506642 3.725774 6.110821 5.741707 1.528870 13 C 3.683796 4.557159 6.823927 5.804527 2.554658 14 C 2.525536 3.897461 5.926554 4.434821 3.222410 15 C 3.660134 1.389334 1.294262 4.081441 4.508215 16 C 1.374029 1.376052 2.732146 2.261472 4.165687 17 C 3.608375 2.868997 1.418367 2.589716 6.251782 18 C 2.215487 2.425190 2.420481 1.384449 5.506757 19 C 1.395586 3.548964 4.494634 1.304060 5.526586 20 H 5.269371 3.655140 5.485262 7.064319 1.963375 21 H 5.139135 6.201576 8.540540 7.271499 3.866828 22 H 4.949051 2.507379 3.147861 5.935350 3.817343 23 H 5.623394 3.199163 2.425359 5.989651 5.439782 24 H 2.802038 1.018041 3.276789 4.342380 2.694291 25 H 5.193604 4.531938 6.707240 7.268410 1.099512 26 H 3.921499 3.151418 5.217420 5.779694 1.100683 27 H 2.062236 4.098395 6.051093 3.935983 4.253503 28 H 4.325218 4.535180 6.920872 6.572033 2.153162 29 H 4.520478 5.097012 7.290480 6.543309 2.632803 30 H 3.042813 4.804242 6.654508 4.607182 4.265382 31 H 2.642689 3.495276 5.346970 4.301043 3.104975 32 H 2.158845 4.541197 5.573704 2.130374 6.088889 11 12 13 14 15 11 C 0.000000 12 C 2.354604 0.000000 13 C 2.378629 1.544851 0.000000 14 C 1.536851 2.382692 1.527896 0.000000 15 C 4.534644 5.018316 5.882992 5.203068 0.000000 16 C 2.555098 3.978343 4.465019 3.436302 2.327026 17 C 4.971393 6.359630 6.848089 5.714617 2.375115 18 C 3.638594 5.328367 5.669793 4.453671 2.714615 19 C 2.533519 4.806537 4.736941 3.389643 4.448513 20 H 4.863208 3.217552 4.493096 5.025297 4.198760 21 H 3.689957 2.659478 1.961357 3.221194 7.556350 22 H 5.326022 4.849004 5.927782 5.726056 2.043560 23 H 6.352260 6.328252 7.341676 6.891301 1.995303 24 H 3.031410 3.003368 4.092385 3.769950 2.099222 25 H 4.297944 2.147963 2.886298 3.890255 5.494622 26 H 3.388081 2.172230 2.699319 2.952469 4.116429 27 H 1.096291 2.962683 2.831574 2.179934 5.428239 28 H 3.109402 1.097015 2.199352 3.294952 5.785761 29 H 3.351750 2.206176 1.100398 2.200103 6.326039 30 H 2.206049 3.346422 2.183356 1.092014 6.070430 31 H 2.169883 2.796038 2.177176 1.094531 4.662352 32 H 2.807496 5.160080 4.855403 3.529540 5.513236 16 17 18 19 20 16 C 0.000000 17 C 2.465065 0.000000 18 C 1.379287 1.468917 0.000000 19 C 2.193005 3.579964 2.135417 0.000000 20 H 4.814098 6.409277 6.056347 6.640063 0.000000 21 H 6.085006 8.538527 7.287355 6.070049 5.601175 22 H 3.858266 4.388059 4.628897 6.041573 2.766452 23 H 4.315425 3.842828 4.605343 6.440418 4.434738 24 H 2.092662 3.854122 3.325241 4.067984 2.802832 25 H 5.252873 7.306505 6.583674 6.534084 2.237837 26 H 3.803265 5.728564 5.042322 5.201588 2.462860 27 H 3.337999 5.637736 4.232452 2.688738 5.721394 28 H 4.836349 7.211863 6.187763 5.589963 3.462242 29 H 5.148662 7.411685 6.332481 5.558391 4.561455 30 H 4.123647 6.252030 4.920218 3.497647 6.106004 31 H 3.168569 5.221351 4.121737 3.511785 4.772298 32 H 3.222175 4.608945 3.193082 1.082586 7.383639 21 22 23 24 25 21 H 0.000000 22 H 7.493124 0.000000 23 H 8.971710 1.698284 0.000000 24 H 5.592298 2.399762 3.511518 0.000000 25 H 3.836247 4.537871 6.216637 3.752355 0.000000 26 H 4.379934 3.569184 5.097465 2.661925 1.779427 27 H 3.592873 6.302774 7.278973 3.938599 5.060857 28 H 2.408164 5.466288 6.978415 3.695636 2.412168 29 H 2.362825 6.131934 7.613480 4.641158 2.620940 30 H 3.446259 6.743886 7.825620 4.784485 4.833588 31 H 4.079303 5.148325 6.259956 3.521963 3.805892 32 H 5.944050 7.035092 7.507709 4.949470 7.026213 26 27 28 29 30 26 H 0.000000 27 H 4.384415 0.000000 28 H 3.065411 3.429015 0.000000 29 H 2.610989 3.892361 2.799775 0.000000 30 H 3.962487 2.429278 4.131353 2.710680 0.000000 31 H 2.476414 3.054950 3.850221 2.445804 1.779530 32 H 5.824283 2.579459 5.859127 5.710634 3.334336 31 32 31 H 0.000000 32 H 3.877191 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.540882 2.714939 -0.413200 2 8 0 -4.291901 -1.256570 0.007945 3 8 0 -1.670435 0.059374 -0.947684 4 8 0 4.572460 -0.882684 0.314111 5 7 0 2.037620 2.961348 -0.052096 6 7 0 0.045138 -1.397786 -0.328061 7 7 0 0.928504 0.918011 -0.117339 8 7 0 3.295082 1.026949 0.211657 9 7 0 2.000770 -2.494906 -0.098448 10 6 0 -2.334464 1.924429 0.470846 11 6 0 -1.395486 -1.225612 -0.395284 12 6 0 -2.785536 0.671399 -0.280082 13 6 0 -3.361120 -0.406804 0.664771 14 6 0 -2.123832 -1.254016 0.957719 15 6 0 2.139458 1.582025 0.034063 16 6 0 1.028191 -0.453972 -0.152620 17 6 0 3.469691 -0.380258 0.179330 18 6 0 2.221503 -1.130978 -0.010839 19 6 0 0.716778 -2.620489 -0.288622 20 1 0 -1.526424 3.625819 -0.083399 21 1 0 -5.049444 -0.724143 -0.281685 22 1 0 1.196134 3.369633 0.335291 23 1 0 2.891297 3.418234 0.244561 24 1 0 0.119825 1.397476 -0.507926 25 1 0 -3.227689 2.473115 0.802540 26 1 0 -1.755393 1.646949 1.364817 27 1 0 -1.784422 -2.005672 -1.060182 28 1 0 -3.508841 0.958191 -1.053401 29 1 0 -3.797887 0.033905 1.573553 30 1 0 -2.389806 -2.263465 1.278288 31 1 0 -1.499976 -0.789377 1.727727 32 1 0 0.177791 -3.550787 -0.415244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6575846 0.2832063 0.2072290 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19983 -19.19220 -19.18434 -19.07407 -14.40374 Alpha occ. eigenvalues -- -14.38604 -14.35578 -14.31417 -14.29364 -10.31116 Alpha occ. eigenvalues -- -10.29870 -10.28211 -10.27965 -10.27827 -10.26330 Alpha occ. eigenvalues -- -10.25222 -10.24250 -10.22310 -10.19081 -1.09536 Alpha occ. eigenvalues -- -1.06680 -1.05577 -1.03162 -0.99920 -0.98143 Alpha occ. eigenvalues -- -0.91107 -0.89204 -0.86002 -0.82131 -0.79673 Alpha occ. eigenvalues -- -0.75077 -0.70954 -0.65408 -0.64320 -0.63806 Alpha occ. eigenvalues -- -0.62315 -0.61025 -0.57934 -0.56877 -0.55288 Alpha occ. eigenvalues -- -0.54688 -0.53486 -0.52481 -0.50031 -0.49029 Alpha occ. eigenvalues -- -0.48041 -0.47685 -0.46860 -0.45910 -0.45250 Alpha occ. eigenvalues -- -0.43486 -0.42797 -0.41674 -0.40802 -0.40382 Alpha occ. eigenvalues -- -0.39193 -0.37899 -0.37277 -0.36286 -0.35483 Alpha occ. eigenvalues -- -0.32611 -0.31609 -0.31059 -0.30061 -0.26786 Alpha occ. eigenvalues -- -0.26546 -0.25385 -0.23803 -0.20910 -0.20289 Alpha virt. eigenvalues -- 0.00331 0.01390 0.02148 0.03549 0.04581 Alpha virt. eigenvalues -- 0.06674 0.07065 0.08423 0.09011 0.10473 Alpha virt. eigenvalues -- 0.11520 0.11715 0.12915 0.13516 0.14564 Alpha virt. eigenvalues -- 0.14674 0.16040 0.16436 0.17681 0.18446 Alpha virt. eigenvalues -- 0.19589 0.20711 0.21187 0.22070 0.23121 Alpha virt. eigenvalues -- 0.24166 0.25704 0.26244 0.27058 0.28596 Alpha virt. eigenvalues -- 0.30884 0.33082 0.35347 0.36104 0.39120 Alpha virt. eigenvalues -- 0.42511 0.45832 0.47121 0.48938 0.49361 Alpha virt. eigenvalues -- 0.50939 0.51106 0.52162 0.53242 0.54153 Alpha virt. eigenvalues -- 0.55256 0.57187 0.58019 0.58241 0.59418 Alpha virt. eigenvalues -- 0.59499 0.60189 0.61127 0.61691 0.63391 Alpha virt. eigenvalues -- 0.64118 0.64433 0.65559 0.66427 0.67648 Alpha virt. eigenvalues -- 0.68327 0.71325 0.71814 0.73139 0.74600 Alpha virt. eigenvalues -- 0.74891 0.76267 0.76876 0.77874 0.78666 Alpha virt. eigenvalues -- 0.79123 0.79554 0.80834 0.81477 0.82241 Alpha virt. eigenvalues -- 0.83683 0.84635 0.85209 0.86047 0.86544 Alpha virt. eigenvalues -- 0.86681 0.87945 0.89164 0.89665 0.90704 Alpha virt. eigenvalues -- 0.91402 0.92271 0.93640 0.94556 0.95368 Alpha virt. eigenvalues -- 0.97300 0.97376 0.97682 0.98684 1.00335 Alpha virt. eigenvalues -- 1.00857 1.02662 1.04955 1.05217 1.07635 Alpha virt. eigenvalues -- 1.08090 1.09195 1.10854 1.13896 1.16137 Alpha virt. eigenvalues -- 1.18214 1.20298 1.22439 1.24452 1.25352 Alpha virt. eigenvalues -- 1.26487 1.27212 1.31896 1.34207 1.35025 Alpha virt. eigenvalues -- 1.35564 1.36674 1.37686 1.39796 1.41010 Alpha virt. eigenvalues -- 1.41809 1.45065 1.46207 1.47878 1.48128 Alpha virt. eigenvalues -- 1.49503 1.50433 1.52834 1.54265 1.56887 Alpha virt. eigenvalues -- 1.58602 1.59954 1.61191 1.63437 1.65887 Alpha virt. eigenvalues -- 1.66644 1.68788 1.72193 1.73367 1.75059 Alpha virt. eigenvalues -- 1.76610 1.77322 1.78956 1.79348 1.80064 Alpha virt. eigenvalues -- 1.81041 1.82619 1.84369 1.85583 1.86514 Alpha virt. eigenvalues -- 1.88208 1.89329 1.90495 1.91480 1.92753 Alpha virt. eigenvalues -- 1.93340 1.96105 1.98316 1.98586 1.99760 Alpha virt. eigenvalues -- 2.00697 2.02907 2.03754 2.05910 2.06945 Alpha virt. eigenvalues -- 2.08518 2.10110 2.10920 2.11533 2.13782 Alpha virt. eigenvalues -- 2.14391 2.17355 2.17805 2.18926 2.22910 Alpha virt. eigenvalues -- 2.24308 2.25776 2.26200 2.27603 2.28465 Alpha virt. eigenvalues -- 2.31650 2.32767 2.37038 2.37379 2.38480 Alpha virt. eigenvalues -- 2.39096 2.41488 2.43390 2.44041 2.45940 Alpha virt. eigenvalues -- 2.46679 2.48074 2.50395 2.54215 2.54677 Alpha virt. eigenvalues -- 2.55063 2.55962 2.59216 2.60076 2.63445 Alpha virt. eigenvalues -- 2.64333 2.67688 2.70445 2.72099 2.72391 Alpha virt. eigenvalues -- 2.73104 2.75324 2.77265 2.78858 2.80315 Alpha virt. eigenvalues -- 2.81807 2.85012 2.90928 2.93878 2.95160 Alpha virt. eigenvalues -- 2.97357 3.02872 3.04944 3.09734 3.19791 Alpha virt. eigenvalues -- 3.32845 3.47528 3.77397 3.78294 3.84437 Alpha virt. eigenvalues -- 4.00521 4.03186 4.07623 4.14865 4.20967 Alpha virt. eigenvalues -- 4.21874 4.26533 4.31174 4.34689 4.35484 Alpha virt. eigenvalues -- 4.38645 4.48948 4.60321 4.62314 4.65152 Alpha virt. eigenvalues -- 4.84253 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.614461 2 O -0.623391 3 O -0.520109 4 O -0.492446 5 N -0.764836 6 N -0.520669 7 N -0.772024 8 N -0.544649 9 N -0.475656 10 C -0.073965 11 C 0.291191 12 C 0.142208 13 C 0.079653 14 C -0.313951 15 C 0.659465 16 C 0.569846 17 C 0.529032 18 C 0.121762 19 C 0.193104 20 H 0.409344 21 H 0.399020 22 H 0.309523 23 H 0.348315 24 H 0.405566 25 H 0.142896 26 H 0.142653 27 H 0.172463 28 H 0.148401 29 H 0.138321 30 H 0.185222 31 H 0.169773 32 H 0.158397 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.205116 2 O -0.224371 3 O -0.520109 4 O -0.492446 5 N -0.106998 6 N -0.520669 7 N -0.366459 8 N -0.544649 9 N -0.475656 10 C 0.211584 11 C 0.463654 12 C 0.290609 13 C 0.217975 14 C 0.041044 15 C 0.659465 16 C 0.569846 17 C 0.529032 18 C 0.121762 19 C 0.351501 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 5015.2058 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -13.5814 Y= 6.1687 Z= 2.0314 Tot= 15.0544 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C10H13N5O4\MILO\24-Oct-2006\0\ \#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\2_deoxyguanosine_3624\\0,1\O,-1.82 20080526,1.869948349,1.7605460741\O,1.9191851557,4.0131054373,-0.45952 29076\O,0.7319540359,1.521077864,0.9179036999\O,-0.2974910402,-4.57252 95726,-0.8880655789\N,-2.9120996335,-1.5503118874,1.4284244785\N,1.344 2622166,-0.3007672182,-0.4073872821\N,-0.9129963108,-0.784627401,0.519 0656239\N,-1.6307762695,-3.0429860648,0.1944033176\N,1.7874067576,-2.3 538775258,-1.2254661862\C,-1.4112207385,2.6424021495,0.6332557391\C,1. 513486715,1.1278565802,-0.2074924231\C,0.1092273773,2.7943683455,0.684 1092218\C,0.6941484332,3.3173049083,-0.6466687062\C,1.0349649809,2.014 3161047,-1.3681458769\C,-1.7928073233,-1.8494986968,0.6681630495\C,0.2 58479223,-1.0965046607,-0.1320081864\C,-0.4453572985,-3.4332454589,-0. 4795728886\C,0.5345465345,-2.350232086,-0.6363769707\C,2.2393196105,-1 .1402871099,-1.0720212628\H,-2.7621203698,2.0381805793,1.9235375929\H, 1.7514817406,4.798514664,0.084758551\H,-3.2805448063,-0.6128951009,1.3 266371121\H,-3.6135021578,-2.2778229254,1.3630306048\H,-0.9770207364,0 .0295458784,1.1268732875\H,-1.8630023191,3.6446483284,0.651230898\H,-1 .7153256753,2.149983006,-0.3029850012\H,2.5757280491,1.3024953692,-0.0 00128872\H,0.3761789393,3.4453074613,1.5258087157\H,-0.031158596,3.931 5920174,-1.2011569621\H,1.7982715927,2.1626478833,-2.1348626522\H,0.14 60737957,1.5751564602,-1.8318380804\H,3.2025173456,-0.7710600175,-1.40 05253299\\Version=IA64L-G03RevC.02\State=1-A\HF=-963.5106964\RMSD=4.66 5e-09\RMSF=5.504e-05\Dipole=-1.404157,5.7095009,0.7142296\PG=C01 [X(C1 0H13N5O4)]\\@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 34 minutes 57.2 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 24 14:53:37 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-22918.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 26324. 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 24-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 ------------------------------------------------- --------------------- 2_deoxyguanosine_3624 --------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,-1.8220080526,1.869948349,1.7605460741 O,0,1.9191851557,4.0131054373,-0.4595229076 O,0,0.7319540359,1.521077864,0.9179036999 O,0,-0.2974910402,-4.5725295726,-0.8880655789 N,0,-2.9120996335,-1.5503118874,1.4284244785 N,0,1.3442622166,-0.3007672182,-0.4073872821 N,0,-0.9129963108,-0.784627401,0.5190656239 N,0,-1.6307762695,-3.0429860648,0.1944033176 N,0,1.7874067576,-2.3538775258,-1.2254661862 C,0,-1.4112207385,2.6424021495,0.6332557391 C,0,1.513486715,1.1278565802,-0.2074924231 C,0,0.1092273773,2.7943683455,0.6841092218 C,0,0.6941484332,3.3173049083,-0.6466687062 C,0,1.0349649809,2.0143161047,-1.3681458769 C,0,-1.7928073233,-1.8494986968,0.6681630495 C,0,0.258479223,-1.0965046607,-0.1320081864 C,0,-0.4453572985,-3.4332454589,-0.4795728886 C,0,0.5345465345,-2.350232086,-0.6363769707 C,0,2.2393196105,-1.1402871099,-1.0720212628 H,0,-2.7621203698,2.0381805793,1.9235375929 H,0,1.7514817406,4.798514664,0.084758551 H,0,-3.2805448063,-0.6128951009,1.3266371121 H,0,-3.6135021578,-2.2778229254,1.3630306048 H,0,-0.9770207364,0.0295458784,1.1268732875 H,0,-1.8630023191,3.6446483284,0.651230898 H,0,-1.7153256753,2.149983006,-0.3029850012 H,0,2.5757280491,1.3024953692,-0.000128872 H,0,0.3761789393,3.4453074613,1.5258087157 H,0,-0.031158596,3.9315920174,-1.2011569621 H,0,1.7982715927,2.1626478833,-2.1348626522 H,0,0.1460737957,1.5751564602,-1.8318380804 H,0,3.2025173456,-0.7710600175,-1.4005253299 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 4.849573 0.000000 3 O 2.711914 3.084967 0.000000 4 O 7.130555 8.877524 6.438426 0.000000 5 N 3.605105 7.606397 4.793036 4.619102 0.000000 6 N 4.408765 4.352327 2.334617 4.601560 4.800852 7 N 3.068281 5.656600 2.860281 4.087428 2.325859 8 N 5.160068 7.925798 5.190051 2.299759 2.322213 9 N 6.307523 6.414242 4.552285 3.063177 5.456575 10 C 1.426960 3.763588 2.435486 7.457215 4.523691 11 C 3.943273 2.924512 1.425459 6.019736 5.425369 12 C 2.396443 2.463567 1.436564 7.543762 5.344031 13 C 3.771017 1.421224 2.382383 7.955571 6.403494 14 C 4.239322 2.366981 2.358203 6.737392 6.008885 15 C 3.876653 7.029985 4.218717 3.474581 1.385758 16 C 4.087791 5.382688 2.859761 3.600483 3.562788 17 C 5.919220 7.812785 5.280561 1.219303 3.642899 18 C 5.395231 6.514642 4.176338 2.386261 4.096663 19 C 5.794768 5.199528 3.648947 4.271948 5.740860 20 H 0.968855 5.611945 3.672499 7.594801 3.625591 21 H 4.914732 0.970172 3.532019 9.641636 7.991372 22 H 2.912064 7.185224 4.563009 5.429753 1.012355 23 H 4.535579 8.573687 5.789022 4.618338 1.012677 24 H 2.121939 5.174303 2.277922 5.069599 2.516230 25 H 2.093280 3.959100 3.363698 8.505426 5.356514 26 H 2.085177 4.087224 2.806291 6.895270 4.257021 27 H 4.770960 2.826570 2.071247 6.599980 6.347876 28 H 2.714569 2.577752 2.049093 8.400377 5.981511 29 H 4.028548 2.088183 3.298990 8.514050 6.727986 30 H 5.326003 2.499115 3.296669 7.163054 6.976438 31 H 4.106759 3.312215 2.811985 6.235503 5.454383 32 H 6.497165 5.041891 4.090561 5.192672 6.782236 6 7 8 9 10 6 N 0.000000 7 N 2.487499 0.000000 8 N 4.090571 2.391819 0.000000 9 N 2.254083 3.577445 3.764954 0.000000 10 C 4.163877 3.464938 5.706526 6.216822 0.000000 11 C 1.452433 3.173846 5.238687 3.637826 3.399209 12 C 3.506642 3.725774 6.110821 5.741707 1.528870 13 C 3.683796 4.557159 6.823927 5.804527 2.554658 14 C 2.525536 3.897461 5.926554 4.434821 3.222410 15 C 3.660134 1.389334 1.294262 4.081441 4.508215 16 C 1.374029 1.376052 2.732146 2.261472 4.165687 17 C 3.608375 2.868997 1.418367 2.589716 6.251782 18 C 2.215487 2.425190 2.420481 1.384449 5.506757 19 C 1.395586 3.548964 4.494634 1.304060 5.526586 20 H 5.269371 3.655140 5.485262 7.064319 1.963375 21 H 5.139135 6.201576 8.540540 7.271499 3.866828 22 H 4.949051 2.507379 3.147861 5.935350 3.817343 23 H 5.623394 3.199163 2.425359 5.989651 5.439782 24 H 2.802038 1.018041 3.276789 4.342380 2.694291 25 H 5.193604 4.531938 6.707240 7.268410 1.099512 26 H 3.921499 3.151418 5.217420 5.779694 1.100683 27 H 2.062236 4.098395 6.051093 3.935983 4.253503 28 H 4.325218 4.535180 6.920872 6.572033 2.153162 29 H 4.520478 5.097012 7.290480 6.543309 2.632803 30 H 3.042813 4.804242 6.654508 4.607182 4.265382 31 H 2.642689 3.495276 5.346970 4.301043 3.104975 32 H 2.158845 4.541197 5.573704 2.130374 6.088889 11 12 13 14 15 11 C 0.000000 12 C 2.354604 0.000000 13 C 2.378629 1.544851 0.000000 14 C 1.536851 2.382692 1.527896 0.000000 15 C 4.534644 5.018316 5.882992 5.203068 0.000000 16 C 2.555098 3.978343 4.465019 3.436302 2.327026 17 C 4.971393 6.359630 6.848089 5.714617 2.375115 18 C 3.638594 5.328367 5.669793 4.453671 2.714615 19 C 2.533519 4.806537 4.736941 3.389643 4.448513 20 H 4.863208 3.217552 4.493096 5.025297 4.198760 21 H 3.689957 2.659478 1.961357 3.221194 7.556350 22 H 5.326022 4.849004 5.927782 5.726056 2.043560 23 H 6.352260 6.328252 7.341676 6.891301 1.995303 24 H 3.031410 3.003368 4.092385 3.769950 2.099222 25 H 4.297944 2.147963 2.886298 3.890255 5.494622 26 H 3.388081 2.172230 2.699319 2.952469 4.116429 27 H 1.096291 2.962683 2.831574 2.179934 5.428239 28 H 3.109402 1.097015 2.199352 3.294952 5.785761 29 H 3.351750 2.206176 1.100398 2.200103 6.326039 30 H 2.206049 3.346422 2.183356 1.092014 6.070430 31 H 2.169883 2.796038 2.177176 1.094531 4.662352 32 H 2.807496 5.160080 4.855403 3.529540 5.513236 16 17 18 19 20 16 C 0.000000 17 C 2.465065 0.000000 18 C 1.379287 1.468917 0.000000 19 C 2.193005 3.579964 2.135417 0.000000 20 H 4.814098 6.409277 6.056347 6.640063 0.000000 21 H 6.085006 8.538527 7.287355 6.070049 5.601175 22 H 3.858266 4.388059 4.628897 6.041573 2.766452 23 H 4.315425 3.842828 4.605343 6.440418 4.434738 24 H 2.092662 3.854122 3.325241 4.067984 2.802832 25 H 5.252873 7.306505 6.583674 6.534084 2.237837 26 H 3.803265 5.728564 5.042322 5.201588 2.462860 27 H 3.337999 5.637736 4.232452 2.688738 5.721394 28 H 4.836349 7.211863 6.187763 5.589963 3.462242 29 H 5.148662 7.411685 6.332481 5.558391 4.561455 30 H 4.123647 6.252030 4.920218 3.497647 6.106004 31 H 3.168569 5.221351 4.121737 3.511785 4.772298 32 H 3.222175 4.608945 3.193082 1.082586 7.383639 21 22 23 24 25 21 H 0.000000 22 H 7.493124 0.000000 23 H 8.971710 1.698284 0.000000 24 H 5.592298 2.399762 3.511518 0.000000 25 H 3.836247 4.537871 6.216637 3.752355 0.000000 26 H 4.379934 3.569184 5.097465 2.661925 1.779427 27 H 3.592873 6.302774 7.278973 3.938599 5.060857 28 H 2.408164 5.466288 6.978415 3.695636 2.412168 29 H 2.362825 6.131934 7.613480 4.641158 2.620940 30 H 3.446259 6.743886 7.825620 4.784485 4.833588 31 H 4.079303 5.148325 6.259956 3.521963 3.805892 32 H 5.944050 7.035092 7.507709 4.949470 7.026213 26 27 28 29 30 26 H 0.000000 27 H 4.384415 0.000000 28 H 3.065411 3.429015 0.000000 29 H 2.610989 3.892361 2.799775 0.000000 30 H 3.962487 2.429278 4.131353 2.710680 0.000000 31 H 2.476414 3.054950 3.850221 2.445804 1.779530 32 H 5.824283 2.579459 5.859127 5.710634 3.334336 31 32 31 H 0.000000 32 H 3.877191 0.000000 Framework group C1[X(C10H13N5O4)] Deg. of freedom 90 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.540882 2.714939 -0.413200 2 8 0 -4.291901 -1.256570 0.007945 3 8 0 -1.670435 0.059374 -0.947684 4 8 0 4.572460 -0.882684 0.314111 5 7 0 2.037620 2.961348 -0.052096 6 7 0 0.045138 -1.397786 -0.328061 7 7 0 0.928504 0.918011 -0.117339 8 7 0 3.295082 1.026949 0.211657 9 7 0 2.000770 -2.494906 -0.098448 10 6 0 -2.334464 1.924429 0.470846 11 6 0 -1.395486 -1.225612 -0.395284 12 6 0 -2.785536 0.671399 -0.280082 13 6 0 -3.361120 -0.406804 0.664771 14 6 0 -2.123832 -1.254016 0.957719 15 6 0 2.139458 1.582025 0.034063 16 6 0 1.028191 -0.453972 -0.152620 17 6 0 3.469691 -0.380258 0.179330 18 6 0 2.221503 -1.130978 -0.010839 19 6 0 0.716778 -2.620489 -0.288622 20 1 0 -1.526424 3.625819 -0.083399 21 1 0 -5.049444 -0.724143 -0.281685 22 1 0 1.196134 3.369633 0.335291 23 1 0 2.891297 3.418234 0.244561 24 1 0 0.119825 1.397476 -0.507926 25 1 0 -3.227689 2.473115 0.802540 26 1 0 -1.755393 1.646949 1.364817 27 1 0 -1.784422 -2.005672 -1.060182 28 1 0 -3.508841 0.958191 -1.053401 29 1 0 -3.797887 0.033905 1.573553 30 1 0 -2.389806 -2.263465 1.278288 31 1 0 -1.499976 -0.789377 1.727727 32 1 0 0.177791 -3.550787 -0.415244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6575846 0.2832063 0.2072290 236 basis functions, 363 primitive gaussians, 236 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1532.4734497876 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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) 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) SCF Done: E(RPBE+HF-PBE) = -957.232394829 A.U. after 13 cycles Convg = 0.3915D-08 -V/T = 2.0078 S**2 = 0.0000 NROrb= 236 NOA= 70 NOB= 70 NVA= 166 NVB= 166 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = 329.5359 Anisotropy = 92.3952 XX= 303.0013 YX= -9.1894 ZX= -2.6234 XY= 16.5195 YY= 383.6900 ZY= 11.0063 XZ= 3.8548 YZ= 39.9477 ZZ= 301.9164 Eigenvalues: 294.6075 302.8675 391.1327 2 O Isotropic = 292.3092 Anisotropy = 92.8263 XX= 311.6439 YX= -3.7943 ZX= 31.2000 XY= -34.7614 YY= 296.4234 ZY= -51.1279 XZ= 34.1007 YZ= -28.0213 ZZ= 268.8603 Eigenvalues: 236.8335 285.9007 354.1934 3 O Isotropic = 286.8348 Anisotropy = 90.3960 XX= 301.7896 YX= -27.4516 ZX= -57.4110 XY= -13.7634 YY= 289.7711 ZY= -62.2160 XZ= -31.5545 YZ= -59.5778 ZZ= 268.9437 Eigenvalues: 196.1703 317.2353 347.0988 4 O Isotropic = -111.3124 Anisotropy = 726.1587 XX= -407.4362 YX= 134.6811 ZX= -102.1761 XY= 138.9562 YY= -285.7445 ZY= -3.4917 XZ= -97.8079 YZ= -4.6377 ZZ= 359.2436 Eigenvalues: -504.1460 -202.5846 372.7934 5 N Isotropic = 209.4687 Anisotropy = 83.2557 XX= 175.7813 YX= 1.3018 ZX= 4.0252 XY= 12.1134 YY= 264.3507 ZY= 6.5750 XZ= -3.6994 YZ= -12.5984 ZZ= 188.2739 Eigenvalues: 175.2645 188.1690 264.9724 6 N Isotropic = 130.0763 Anisotropy = 73.8259 XX= 77.8497 YX= -23.1329 ZX= -11.4364 XY= -1.2911 YY= 135.2465 ZY= -3.6589 XZ= -15.7867 YZ= -7.1653 ZZ= 177.1328 Eigenvalues: 73.3543 137.5811 179.2936 7 N Isotropic = 180.7567 Anisotropy = 66.1715 XX= 160.6554 YX= 53.2328 ZX= -17.7848 XY= 25.1427 YY= 159.7401 ZY= 10.3692 XZ= -9.9403 YZ= 7.3406 ZZ= 221.8747 Eigenvalues: 118.5134 198.8857 224.8710 8 N Isotropic = 54.8225 Anisotropy = 257.2229 XX= -21.6726 YX= 38.1618 ZX= -33.8370 XY= 52.8659 YY= -33.3124 ZY= -0.3151 XZ= -48.5559 YZ= 12.5971 ZZ= 219.4524 Eigenvalues: -76.8855 15.0484 226.3044 9 N Isotropic = 12.8018 Anisotropy = 378.6849 XX= -86.4753 YX= -95.6506 ZX= -54.9525 XY= -89.3228 YY= -131.9739 ZY= -30.9793 XZ= -48.3038 YZ= -31.2660 ZZ= 256.8546 Eigenvalues: -211.2835 -15.5695 265.2584 10 C Isotropic = 147.0750 Anisotropy = 44.2334 XX= 142.5941 YX= 22.7041 ZX= -14.2332 XY= 16.5006 YY= 153.2866 ZY= -8.7673 XZ= -12.1256 YZ= -11.3710 ZZ= 145.3441 Eigenvalues: 126.1687 138.4922 176.5639 11 C Isotropic = 123.2812 Anisotropy = 50.9262 XX= 120.1345 YX= -19.6495 ZX= 2.7093 XY= -25.8122 YY= 132.6529 ZY= -21.8221 XZ= -10.1517 YZ= -23.9178 ZZ= 117.0563 Eigenvalues: 90.2645 122.3471 157.2320 12 C Isotropic = 126.6327 Anisotropy = 35.5160 XX= 136.9737 YX= -1.9336 ZX= -18.3118 XY= -8.4069 YY= 126.0602 ZY= -6.7381 XZ= -23.1931 YZ= 0.7775 ZZ= 116.8641 Eigenvalues: 102.6630 126.9250 150.3100 13 C Isotropic = 137.6892 Anisotropy = 29.8230 XX= 147.2077 YX= 10.1567 ZX= 1.3287 XY= 16.6873 YY= 138.8755 ZY= -2.0752 XZ= 10.3832 YZ= -1.1267 ZZ= 126.9842 Eigenvalues: 122.8658 132.6305 157.5712 14 C Isotropic = 166.6905 Anisotropy = 33.7909 XX= 180.2965 YX= -16.4862 ZX= -2.2116 XY= -11.6342 YY= 156.1193 ZY= -0.4349 XZ= -17.7072 YZ= -5.8182 ZZ= 163.6556 Eigenvalues: 146.5337 164.3200 189.2178 15 C Isotropic = 77.5529 Anisotropy = 88.8783 XX= 74.8622 YX= -2.9225 ZX= -8.6151 XY= -51.3442 YY= 22.1146 ZY= -7.9285 XZ= -7.1262 YZ= 8.1475 ZZ= 135.6820 Eigenvalues: 10.5788 85.2749 136.8051 16 C Isotropic = 86.4030 Anisotropy = 90.8299 XX= 74.3641 YX= -24.1931 ZX= -10.8652 XY= -20.2306 YY= 40.7732 ZY= -3.8916 XZ= -17.5776 YZ= -11.0696 ZZ= 144.0717 Eigenvalues: 28.2356 84.0171 146.9563 17 C Isotropic = 63.7108 Anisotropy = 86.4035 XX= 81.7729 YX= -38.1340 ZX= -6.6177 XY= -42.3773 YY= -10.9675 ZY= -10.1284 XZ= -4.2640 YZ= -10.2631 ZZ= 120.3269 Eigenvalues: -26.8948 96.7141 121.3131 18 C Isotropic = 95.1254 Anisotropy = 84.1402 XX= 69.7093 YX= -1.1876 ZX= -12.0519 XY= -7.3821 YY= 66.4242 ZY= -3.9593 XZ= -13.1797 YZ= -0.1846 ZZ= 149.2428 Eigenvalues: 62.4778 71.6796 151.2189 19 C Isotropic = 92.4736 Anisotropy = 59.9905 XX= 116.5426 YX= -10.1764 ZX= -2.9166 XY= 4.5895 YY= 28.7947 ZY= -3.8182 XZ= 3.7937 YZ= -8.4137 ZZ= 132.0835 Eigenvalues: 28.3473 116.6062 132.4673 20 H Isotropic = 31.8991 Anisotropy = 21.5603 XX= 25.2503 YX= 1.9921 ZX= -1.4033 XY= 1.5587 YY= 45.4495 ZY= 3.8564 XZ= -1.7682 YZ= 3.9589 ZZ= 24.9974 Eigenvalues: 22.7851 26.6396 46.2726 21 H Isotropic = 32.4005 Anisotropy = 19.5307 XX= 41.6861 YX= -3.4464 ZX= 6.8962 XY= -4.0029 YY= 29.9145 ZY= -0.8711 XZ= 7.2778 YZ= -2.3310 ZZ= 25.6010 Eigenvalues: 22.9187 28.8619 45.4210 22 H Isotropic = 29.5209 Anisotropy = 11.7026 XX= 33.9593 YX= -2.9242 ZX= -1.2854 XY= -3.3118 YY= 32.3260 ZY= 3.0362 XZ= -2.6631 YZ= 4.1188 ZZ= 22.2773 Eigenvalues: 21.0607 30.1793 37.3226 23 H Isotropic = 28.7738 Anisotropy = 16.1363 XX= 33.0586 YX= 5.8254 ZX= 1.5329 XY= 8.2327 YY= 30.9593 ZY= 2.0345 XZ= 1.8231 YZ= 2.2624 ZZ= 22.3034 Eigenvalues: 21.7994 24.9906 39.5313 24 H Isotropic = 23.6925 Anisotropy = 17.1141 XX= 33.1036 YX= -3.3342 ZX= 3.1393 XY= -2.7095 YY= 25.4399 ZY= -1.1224 XZ= 5.5916 YZ= -1.9667 ZZ= 12.5339 Eigenvalues: 11.5838 24.3917 35.1019 25 H Isotropic = 28.2882 Anisotropy = 8.1304 XX= 29.7234 YX= -2.4370 ZX= -3.7674 XY= -1.0019 YY= 29.9569 ZY= 1.0732 XZ= -4.8850 YZ= 1.9818 ZZ= 25.1843 Eigenvalues: 22.5432 28.6129 33.7084 26 H Isotropic = 28.2859 Anisotropy = 3.0749 XX= 26.3953 YX= 1.7549 ZX= -0.4868 XY= 1.3084 YY= 28.3506 ZY= -1.0360 XZ= 0.9746 YZ= -0.2316 ZZ= 30.1117 Eigenvalues: 25.4970 29.0248 30.3358 27 H Isotropic = 25.5710 Anisotropy = 7.9286 XX= 25.7706 YX= 0.0860 ZX= 1.0341 XY= 0.1788 YY= 27.8671 ZY= 4.9012 XZ= 0.7572 YZ= 4.5949 ZZ= 23.0753 Eigenvalues: 20.0681 25.7881 30.8567 28 H Isotropic = 27.8127 Anisotropy = 9.2159 XX= 31.1762 YX= -3.0802 ZX= 4.3661 XY= -2.5126 YY= 26.7377 ZY= -0.8826 XZ= 2.4758 YZ= -0.8645 ZZ= 25.5242 Eigenvalues: 23.8311 25.6504 33.9566 29 H Isotropic = 28.1565 Anisotropy = 7.3569 XX= 28.5117 YX= 0.6766 ZX= -2.3552 XY= 0.2844 YY= 26.6234 ZY= 3.7449 XZ= -4.2206 YZ= 2.8236 ZZ= 29.3345 Eigenvalues: 23.3130 28.0954 33.0611 30 H Isotropic = 29.3818 Anisotropy = 9.5840 XX= 28.1106 YX= 0.5503 ZX= -1.1116 XY= 1.5093 YY= 32.7779 ZY= -3.9215 XZ= -2.0998 YZ= -5.3102 ZZ= 27.2570 Eigenvalues: 24.4097 27.9647 35.7711 31 H Isotropic = 30.1552 Anisotropy = 5.9768 XX= 31.0560 YX= 0.0309 ZX= 3.0574 XY= 0.6094 YY= 26.6136 ZY= 0.3861 XZ= 0.9542 YZ= 0.2797 ZZ= 32.7959 Eigenvalues: 26.5840 29.7419 34.1397 32 H Isotropic = 25.0805 Anisotropy = 6.4089 XX= 25.2652 YX= 1.0361 ZX= -0.1296 XY= -1.4190 YY= 29.1865 ZY= 0.7550 XZ= -0.0119 YZ= 1.5619 ZZ= 20.7897 Eigenvalues: 20.6324 25.2559 29.3531 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16862 -19.16263 -19.14390 -19.04585 -14.40249 Alpha occ. eigenvalues -- -14.37527 -14.33616 -14.30562 -14.28034 -10.30695 Alpha occ. eigenvalues -- -10.29159 -10.27464 -10.27125 -10.26983 -10.26245 Alpha occ. eigenvalues -- -10.24546 -10.23652 -10.21506 -10.18748 -1.13676 Alpha occ. eigenvalues -- -1.09597 -1.08628 -1.07594 -1.04276 -1.02555 Alpha occ. eigenvalues -- -0.94448 -0.93200 -0.89887 -0.85168 -0.82889 Alpha occ. eigenvalues -- -0.78228 -0.73611 -0.68135 -0.66864 -0.66190 Alpha occ. eigenvalues -- -0.64513 -0.63152 -0.59611 -0.59154 -0.57198 Alpha occ. eigenvalues -- -0.56096 -0.55162 -0.54590 -0.51679 -0.50437 Alpha occ. eigenvalues -- -0.50067 -0.49637 -0.48398 -0.48067 -0.46866 Alpha occ. eigenvalues -- -0.45438 -0.44562 -0.42716 -0.42286 -0.41109 Alpha occ. eigenvalues -- -0.39537 -0.38112 -0.37810 -0.37502 -0.36184 Alpha occ. eigenvalues -- -0.32799 -0.32286 -0.31243 -0.30260 -0.27742 Alpha occ. eigenvalues -- -0.26701 -0.25451 -0.24140 -0.21539 -0.21055 Alpha virt. eigenvalues -- 0.01859 0.03023 0.04870 0.06269 0.07173 Alpha virt. eigenvalues -- 0.09294 0.10143 0.10888 0.12179 0.13146 Alpha virt. eigenvalues -- 0.14013 0.14924 0.16075 0.16748 0.17674 Alpha virt. eigenvalues -- 0.18397 0.19203 0.19484 0.20183 0.20824 Alpha virt. eigenvalues -- 0.22206 0.23187 0.23599 0.24574 0.26170 Alpha virt. eigenvalues -- 0.27108 0.28810 0.29072 0.30873 0.31613 Alpha virt. eigenvalues -- 0.33805 0.38224 0.40839 0.42670 0.43086 Alpha virt. eigenvalues -- 0.51648 0.57681 0.58055 0.64313 0.66336 Alpha virt. eigenvalues -- 0.68015 0.68536 0.69952 0.71581 0.72033 Alpha virt. eigenvalues -- 0.72636 0.74017 0.74849 0.75535 0.77069 Alpha virt. eigenvalues -- 0.78634 0.79758 0.80873 0.81600 0.82123 Alpha virt. eigenvalues -- 0.82553 0.83616 0.85194 0.85615 0.87952 Alpha virt. eigenvalues -- 0.89916 0.90991 0.92755 0.93650 0.95472 Alpha virt. eigenvalues -- 0.97036 0.97806 0.98054 1.01202 1.01537 Alpha virt. eigenvalues -- 1.03138 1.04771 1.05940 1.07156 1.09786 Alpha virt. eigenvalues -- 1.10186 1.12300 1.13132 1.13956 1.15463 Alpha virt. eigenvalues -- 1.18302 1.21220 1.23744 1.24425 1.28504 Alpha virt. eigenvalues -- 1.29194 1.30422 1.33180 1.34397 1.37355 Alpha virt. eigenvalues -- 1.41668 1.43316 1.44259 1.44672 1.48977 Alpha virt. eigenvalues -- 1.52817 1.55109 1.55807 1.57508 1.60067 Alpha virt. eigenvalues -- 1.61409 1.64248 1.65114 1.66548 1.68114 Alpha virt. eigenvalues -- 1.72289 1.73516 1.75375 1.76162 1.77771 Alpha virt. eigenvalues -- 1.78849 1.91372 1.92565 1.93402 1.97207 Alpha virt. eigenvalues -- 2.00112 2.01866 2.05033 2.06031 2.07496 Alpha virt. eigenvalues -- 2.09351 2.10042 2.11452 2.13565 2.15006 Alpha virt. eigenvalues -- 2.16899 2.17644 2.19857 2.20506 2.21469 Alpha virt. eigenvalues -- 2.23895 2.30267 2.32882 2.32955 2.35497 Alpha virt. eigenvalues -- 2.37276 2.39070 2.42096 2.45464 2.46823 Alpha virt. eigenvalues -- 2.48255 2.52768 2.54035 2.55908 2.59481 Alpha virt. eigenvalues -- 2.62077 2.64335 2.67147 2.69861 2.70320 Alpha virt. eigenvalues -- 2.72548 2.75133 2.75771 2.76286 2.79487 Alpha virt. eigenvalues -- 2.82639 2.85669 2.88883 2.91502 2.96449 Alpha virt. eigenvalues -- 3.08518 3.22856 3.27883 3.33098 3.59857 Alpha virt. eigenvalues -- 3.60647 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.469323 2 O -0.466830 3 O -0.520859 4 O -0.495202 5 N -0.572597 6 N -0.848132 7 N -0.800965 8 N -0.659900 9 N -0.569238 10 C -0.030447 11 C 0.347790 12 C 0.056956 13 C 0.012365 14 C -0.313852 15 C 0.808811 16 C 0.756422 17 C 0.636098 18 C 0.066531 19 C 0.370724 20 H 0.271529 21 H 0.260031 22 H 0.203934 23 H 0.248965 24 H 0.277607 25 H 0.150047 26 H 0.150437 27 H 0.208903 28 H 0.189400 29 H 0.158147 30 H 0.206581 31 H 0.191615 32 H 0.174453 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.197794 2 O -0.206800 3 O -0.520859 4 O -0.495202 5 N -0.119698 6 N -0.848132 7 N -0.523359 8 N -0.659900 9 N -0.569238 10 C 0.270038 11 C 0.556693 12 C 0.246356 13 C 0.170512 14 C 0.084344 15 C 0.808811 16 C 0.756422 17 C 0.636098 18 C 0.066531 19 C 0.545177 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 5014.6314 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -13.9349 Y= 6.3621 Z= 2.2988 Tot= 15.4901 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C10H13N5O4\MILO\24-Oct-2006\0\\ #T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\2_deoxyguanosine_36 24\\0,1\O,0,-1.8220080526,1.869948349,1.7605460741\O,0,1.9191851557,4. 0131054373,-0.4595229076\O,0,0.7319540359,1.521077864,0.9179036999\O,0 ,-0.2974910402,-4.5725295726,-0.8880655789\N,0,-2.9120996335,-1.550311 8874,1.4284244785\N,0,1.3442622166,-0.3007672182,-0.4073872821\N,0,-0. 9129963108,-0.784627401,0.5190656239\N,0,-1.6307762695,-3.0429860648,0 .1944033176\N,0,1.7874067576,-2.3538775258,-1.2254661862\C,0,-1.411220 7385,2.6424021495,0.6332557391\C,0,1.513486715,1.1278565802,-0.2074924 231\C,0,0.1092273773,2.7943683455,0.6841092218\C,0,0.6941484332,3.3173 049083,-0.6466687062\C,0,1.0349649809,2.0143161047,-1.3681458769\C,0,- 1.7928073233,-1.8494986968,0.6681630495\C,0,0.258479223,-1.0965046607, -0.1320081864\C,0,-0.4453572985,-3.4332454589,-0.4795728886\C,0,0.5345 465345,-2.350232086,-0.6363769707\C,0,2.2393196105,-1.1402871099,-1.07 20212628\H,0,-2.7621203698,2.0381805793,1.9235375929\H,0,1.7514817406, 4.798514664,0.084758551\H,0,-3.2805448063,-0.6128951009,1.3266371121\H ,0,-3.6135021578,-2.2778229254,1.3630306048\H,0,-0.9770207364,0.029545 8784,1.1268732875\H,0,-1.8630023191,3.6446483284,0.651230898\H,0,-1.71 53256753,2.149983006,-0.3029850012\H,0,2.5757280491,1.3024953692,-0.00 0128872\H,0,0.3761789393,3.4453074613,1.5258087157\H,0,-0.031158596,3. 9315920174,-1.2011569621\H,0,1.7982715927,2.1626478833,-2.1348626522\H ,0,0.1460737957,1.5751564602,-1.8318380804\H,0,3.2025173456,-0.7710600 175,-1.4005253299\\Version=IA64L-G03RevC.02\State=1-A\HF=-957.2323948\ RMSD=3.915e-09\Dipole=-1.4920883,5.8711379,0.6658693\PG=C01 [X(C10H13N 5O4)]\\@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 1 minutes 12.8 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 24 14:54:52 2006.