Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-382.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 383. 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 20-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------- L_arginine_3362 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 3.4952 -1.926 0.2242 C 2.0246 -1.9625 0.176 C 1.6372 -2.7219 -1.0023 O 1.8769 -3.9187 -1.0696 C 1.4879 -0.5068 0.289 C -0.0558 -0.3668 0.3965 C -0.532 1.1032 0.3384 N -1.9203 1.1938 0.2834 C -2.6705 2.2264 0.1362 N -3.9369 2.048 0.1202 N -2.2198 3.4209 -0.0033 O 1.066 -2.2212 -1.9661 H 3.8284 -2.8897 0.296 H 3.7641 -1.4552 1.091 H 1.6858 -2.505 1.0632 H 1.922 -0.0401 1.1789 H 1.8485 0.0629 -0.5726 H -0.3975 -0.8266 1.3283 H -0.5355 -0.907 -0.4225 H -0.1145 1.5737 -0.5567 H -0.1643 1.6418 1.2163 H -4.296 1.1949 0.2561 H -4.5129 2.7702 -0.0318 H -2.8063 4.148 -0.0401 H -1.2985 3.5702 -0.0691 H 0.8241 -2.7067 -2.6596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4718 estimate D2E/DX2 ! ! R2 R(1,13) 1.0222 estimate D2E/DX2 ! ! R3 R(1,14) 1.0224 estimate D2E/DX2 ! ! R4 R(2,3) 1.4544 estimate D2E/DX2 ! ! R5 R(2,5) 1.5556 estimate D2E/DX2 ! ! R6 R(2,15) 1.0937 estimate D2E/DX2 ! ! R7 R(3,4) 1.2224 estimate D2E/DX2 ! ! R8 R(3,12) 1.2271 estimate D2E/DX2 ! ! R9 R(5,6) 1.5538 estimate D2E/DX2 ! ! R10 R(5,16) 1.0946 estimate D2E/DX2 ! ! R11 R(5,17) 1.094 estimate D2E/DX2 ! ! R12 R(6,7) 1.5463 estimate D2E/DX2 ! ! R13 R(6,18) 1.0938 estimate D2E/DX2 ! ! R14 R(6,19) 1.0921 estimate D2E/DX2 ! ! R15 R(7,8) 1.3923 estimate D2E/DX2 ! ! R16 R(7,20) 1.094 estimate D2E/DX2 ! ! R17 R(7,21) 1.0936 estimate D2E/DX2 ! ! R18 R(8,9) 1.2848 estimate D2E/DX2 ! ! R19 R(9,10) 1.279 estimate D2E/DX2 ! ! R20 R(9,11) 1.2843 estimate D2E/DX2 ! ! R21 R(10,22) 0.9355 estimate D2E/DX2 ! ! R22 R(10,23) 0.9362 estimate D2E/DX2 ! ! R23 R(11,24) 0.9349 estimate D2E/DX2 ! ! R24 R(11,25) 0.9356 estimate D2E/DX2 ! ! R25 R(12,26) 0.8804 estimate D2E/DX2 ! ! A1 A(2,1,13) 107.7346 estimate D2E/DX2 ! ! A2 A(2,1,14) 107.576 estimate D2E/DX2 ! ! A3 A(13,1,14) 106.7891 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.7959 estimate D2E/DX2 ! ! A5 A(1,2,5) 108.6107 estimate D2E/DX2 ! ! A6 A(1,2,15) 107.1722 estimate D2E/DX2 ! ! A7 A(3,2,5) 117.1019 estimate D2E/DX2 ! ! A8 A(3,2,15) 108.4028 estimate D2E/DX2 ! ! A9 A(5,2,15) 107.3593 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.2373 estimate D2E/DX2 ! ! A11 A(2,3,12) 123.1792 estimate D2E/DX2 ! ! A12 A(4,3,12) 116.5835 estimate D2E/DX2 ! ! A13 A(2,5,6) 115.6023 estimate D2E/DX2 ! ! A14 A(2,5,16) 108.7363 estimate D2E/DX2 ! ! A15 A(2,5,17) 108.4431 estimate D2E/DX2 ! ! A16 A(6,5,16) 107.4184 estimate D2E/DX2 ! ! A17 A(6,5,17) 109.5747 estimate D2E/DX2 ! ! A18 A(16,5,17) 106.7095 estimate D2E/DX2 ! ! A19 A(5,6,7) 112.8939 estimate D2E/DX2 ! ! A20 A(5,6,18) 109.3558 estimate D2E/DX2 ! ! A21 A(5,6,19) 109.8736 estimate D2E/DX2 ! ! A22 A(7,6,18) 109.5984 estimate D2E/DX2 ! ! A23 A(7,6,19) 107.8657 estimate D2E/DX2 ! ! A24 A(18,6,19) 107.0799 estimate D2E/DX2 ! ! A25 A(6,7,8) 111.741 estimate D2E/DX2 ! ! A26 A(6,7,20) 108.7877 estimate D2E/DX2 ! ! A27 A(6,7,21) 109.5413 estimate D2E/DX2 ! ! A28 A(8,7,20) 108.6756 estimate D2E/DX2 ! ! A29 A(8,7,21) 109.5671 estimate D2E/DX2 ! ! A30 A(20,7,21) 108.4619 estimate D2E/DX2 ! ! A31 A(7,8,9) 129.7195 estimate D2E/DX2 ! ! A32 A(8,9,10) 117.8706 estimate D2E/DX2 ! ! A33 A(8,9,11) 123.7136 estimate D2E/DX2 ! ! A34 A(10,9,11) 118.4144 estimate D2E/DX2 ! ! A35 A(9,10,22) 120.3609 estimate D2E/DX2 ! ! A36 A(9,10,23) 120.2402 estimate D2E/DX2 ! ! A37 A(22,10,23) 119.3983 estimate D2E/DX2 ! ! A38 A(9,11,24) 120.4962 estimate D2E/DX2 ! ! A39 A(9,11,25) 120.1063 estimate D2E/DX2 ! ! A40 A(24,11,25) 119.3974 estimate D2E/DX2 ! ! A41 A(3,12,26) 121.4353 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -60.8585 estimate D2E/DX2 ! ! D2 D(13,1,2,5) 171.3377 estimate D2E/DX2 ! ! D3 D(13,1,2,15) 55.643 estimate D2E/DX2 ! ! D4 D(14,1,2,3) -175.656 estimate D2E/DX2 ! ! D5 D(14,1,2,5) 56.5402 estimate D2E/DX2 ! ! D6 D(14,1,2,15) -59.1545 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 66.8237 estimate D2E/DX2 ! ! D8 D(1,2,3,12) -113.1597 estimate D2E/DX2 ! ! D9 D(5,2,3,4) -170.4391 estimate D2E/DX2 ! ! D10 D(5,2,3,12) 9.5775 estimate D2E/DX2 ! ! D11 D(15,2,3,4) -48.8719 estimate D2E/DX2 ! ! D12 D(15,2,3,12) 131.1448 estimate D2E/DX2 ! ! D13 D(1,2,5,6) -174.1992 estimate D2E/DX2 ! ! D14 D(1,2,5,16) -53.3325 estimate D2E/DX2 ! ! D15 D(1,2,5,17) 62.3359 estimate D2E/DX2 ! ! D16 D(3,2,5,6) 63.4837 estimate D2E/DX2 ! ! D17 D(3,2,5,16) -175.6496 estimate D2E/DX2 ! ! D18 D(3,2,5,17) -59.9811 estimate D2E/DX2 ! ! D19 D(15,2,5,6) -58.6257 estimate D2E/DX2 ! ! D20 D(15,2,5,16) 62.2409 estimate D2E/DX2 ! ! D21 D(15,2,5,17) 177.9094 estimate D2E/DX2 ! ! D22 D(2,3,12,26) -178.4723 estimate D2E/DX2 ! ! D23 D(4,3,12,26) 1.5438 estimate D2E/DX2 ! ! D24 D(2,5,6,7) -173.2529 estimate D2E/DX2 ! ! D25 D(2,5,6,18) 64.4529 estimate D2E/DX2 ! ! D26 D(2,5,6,19) -52.8049 estimate D2E/DX2 ! ! D27 D(16,5,6,7) 65.1707 estimate D2E/DX2 ! ! D28 D(16,5,6,18) -57.1235 estimate D2E/DX2 ! ! D29 D(16,5,6,19) -174.3813 estimate D2E/DX2 ! ! D30 D(17,5,6,7) -50.3846 estimate D2E/DX2 ! ! D31 D(17,5,6,18) -172.6787 estimate D2E/DX2 ! ! D32 D(17,5,6,19) 70.0634 estimate D2E/DX2 ! ! D33 D(5,6,7,8) 173.1974 estimate D2E/DX2 ! ! D34 D(5,6,7,20) 53.2113 estimate D2E/DX2 ! ! D35 D(5,6,7,21) -65.1926 estimate D2E/DX2 ! ! D36 D(18,6,7,8) -64.6445 estimate D2E/DX2 ! ! D37 D(18,6,7,20) 175.3694 estimate D2E/DX2 ! ! D38 D(18,6,7,21) 56.9655 estimate D2E/DX2 ! ! D39 D(19,6,7,8) 51.6081 estimate D2E/DX2 ! ! D40 D(19,6,7,20) -68.3781 estimate D2E/DX2 ! ! D41 D(19,6,7,21) 173.218 estimate D2E/DX2 ! ! D42 D(6,7,8,9) -174.7422 estimate D2E/DX2 ! ! D43 D(20,7,8,9) -54.6902 estimate D2E/DX2 ! ! D44 D(21,7,8,9) 63.6628 estimate D2E/DX2 ! ! D45 D(7,8,9,10) -179.8495 estimate D2E/DX2 ! ! D46 D(7,8,9,11) 0.5951 estimate D2E/DX2 ! ! D47 D(8,9,10,22) 3.0541 estimate D2E/DX2 ! ! D48 D(8,9,10,23) -176.6572 estimate D2E/DX2 ! ! D49 D(11,9,10,22) -177.3663 estimate D2E/DX2 ! ! D50 D(11,9,10,23) 2.9224 estimate D2E/DX2 ! ! D51 D(8,9,11,24) -175.1819 estimate D2E/DX2 ! ! D52 D(8,9,11,25) 4.8194 estimate D2E/DX2 ! ! D53 D(10,9,11,24) 5.2648 estimate D2E/DX2 ! ! D54 D(10,9,11,25) -174.7338 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 130 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471842 0.000000 3 C 2.364302 1.454358 0.000000 4 O 2.874659 2.323801 1.222422 0.000000 5 C 2.459183 1.555596 2.568349 3.692990 0.000000 6 C 3.882060 2.631149 3.220153 4.301252 1.553759 7 C 5.040579 3.995134 4.597205 5.744975 2.583512 8 N 6.250144 5.053316 5.444404 6.510529 3.808924 9 C 7.434112 6.292252 6.658689 7.739190 4.978556 10 N 8.428499 7.185173 7.421761 8.415308 5.998662 11 N 7.829580 6.857702 7.321779 8.472879 5.409187 12 O 3.284139 2.361024 1.227143 2.083933 2.864026 13 H 1.022201 2.031697 2.552469 2.594621 3.340090 14 H 1.022400 2.029886 3.241934 3.781342 2.593020 15 H 2.076798 1.093716 2.077426 2.565912 2.152058 16 H 2.634963 2.170704 3.468544 4.483450 1.094611 17 H 2.702265 2.166485 2.825668 4.012599 1.094050 18 H 4.192950 2.912839 3.628204 4.525915 2.176499 19 H 4.207508 2.833089 2.889750 3.912640 2.181866 20 H 5.087990 4.197298 4.660385 5.864742 2.758872 21 H 5.206285 4.343327 5.216269 6.349094 2.864635 22 H 8.393082 7.065803 7.219955 8.124720 6.029126 23 H 9.287061 8.073446 8.302335 9.308488 6.844797 24 H 8.756268 7.792465 8.238085 9.384236 6.341579 25 H 7.298890 6.458625 7.005692 8.195596 4.951181 26 H 4.007564 3.167911 1.846079 2.259520 3.738239 6 7 8 9 10 6 C 0.000000 7 C 1.546299 0.000000 8 N 2.434055 1.392340 0.000000 9 C 3.691761 2.423973 1.284808 0.000000 10 N 4.579360 3.540283 2.196126 1.279004 0.000000 11 N 4.380572 2.887414 2.265363 1.284298 2.201940 12 O 3.206106 4.349248 5.063641 6.177560 6.899835 13 H 4.632724 5.912541 7.051431 8.272588 9.203894 14 H 4.032193 5.056510 6.323118 7.474617 8.515883 15 H 2.837174 4.296869 5.224286 6.497909 7.296151 16 H 2.151877 2.834729 4.133727 5.226404 6.309336 17 H 2.179485 2.752985 4.026850 5.060088 6.155603 18 H 1.093813 2.173044 2.737289 3.988539 4.717010 19 H 1.092103 2.149392 2.613298 3.832567 4.538289 20 H 2.162770 1.094020 2.027562 2.727501 3.910741 21 H 2.172169 1.093619 2.038269 2.790952 3.949550 22 H 4.520831 3.766016 2.375857 1.928890 0.935522 23 H 5.467170 4.331686 3.050568 1.928310 0.936191 24 H 5.304648 3.819229 3.101120 1.934443 2.390388 25 H 4.154643 2.615276 2.481566 1.931406 3.051898 26 H 3.948304 5.034119 5.604184 6.660646 7.280218 11 12 13 14 15 11 N 0.000000 12 O 6.817797 0.000000 13 H 8.746083 3.632471 0.000000 14 H 7.796211 4.148778 1.641326 0.000000 15 H 7.176867 3.105053 2.308100 2.328558 0.000000 16 H 5.525452 3.921856 3.540352 2.324557 2.478893 17 H 5.305783 2.787698 3.659551 2.956639 3.049004 18 H 4.809906 3.865205 4.814588 4.215491 2.688390 19 H 4.662973 2.583530 4.846748 4.591053 3.113693 20 H 2.854941 4.216782 6.016269 5.189671 4.743517 21 H 2.979547 5.154035 6.109263 5.003942 4.543375 22 H 3.054991 6.734906 9.093483 8.525567 7.079732 23 H 2.383806 7.731734 10.085594 9.360738 8.212834 24 H 0.934886 7.698759 9.677883 8.708926 8.103002 25 H 0.935636 6.536802 8.255223 7.227060 6.862667 26 H 7.339533 0.880436 4.218398 4.927155 3.826545 16 17 18 19 20 16 H 0.000000 17 H 1.756065 0.000000 18 H 2.453769 3.073946 0.000000 19 H 3.058644 2.578118 1.758070 0.000000 20 H 3.124738 2.477123 3.065086 2.519747 0.000000 21 H 2.680081 3.121611 2.481920 3.052841 1.775006 22 H 6.406271 6.302622 4.520440 4.361174 4.276573 23 H 7.125414 6.934648 5.632349 5.430852 4.588361 24 H 6.432959 6.216008 5.693986 5.554799 3.760277 25 H 4.996338 4.739016 4.700678 4.555478 2.371839 26 H 4.801065 3.616027 4.574979 3.176798 4.860554 21 22 23 24 25 21 H 0.000000 22 H 4.265284 0.000000 23 H 4.662763 1.616014 0.000000 24 H 3.852239 3.320804 2.193373 0.000000 25 H 2.580192 3.838334 3.312666 1.614978 0.000000 26 H 5.908383 7.066768 8.086120 8.187093 7.114464 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.554326 1.505949 0.101977 2 6 0 -2.555834 0.535933 -0.375937 3 6 0 -2.943497 -0.778062 0.112216 4 8 0 -3.963984 -1.311012 -0.298740 5 6 0 -1.139779 1.047736 0.014864 6 6 0 0.050745 0.214403 -0.535020 7 6 0 1.416822 0.675911 0.023449 8 7 0 2.446824 -0.177679 -0.362673 9 6 0 3.686340 -0.174164 -0.024562 10 7 0 4.444972 -1.074469 -0.524341 11 7 0 4.200546 0.674974 0.790285 12 8 0 -2.289804 -1.407275 0.938447 13 1 0 -4.461108 1.235500 -0.284672 14 1 0 -3.319964 2.415081 -0.302815 15 1 0 -2.610092 0.528296 -1.468280 16 1 0 -1.021544 2.071333 -0.354520 17 1 0 -1.078904 1.098097 1.106057 18 1 0 0.061582 0.274585 -1.627122 19 1 0 -0.080164 -0.837699 -0.273038 20 1 0 1.364298 0.689681 1.116121 21 1 0 1.631096 1.689878 -0.325778 22 1 0 4.107538 -1.683931 -1.148758 23 1 0 5.342717 -1.131743 -0.265058 24 1 0 5.121045 0.678383 0.953626 25 1 0 3.654406 1.297023 1.226404 26 1 0 -2.535485 -2.210157 1.203378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2873017 0.2990076 0.2785699 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 716.5142624700 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -606.423956596 A.U. after 14 cycles Convg = 0.8015D-08 -V/T = 2.0061 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18937 -19.09785 -14.33642 -14.32469 -14.30818 Alpha occ. eigenvalues -- -14.23705 -10.29731 -10.25757 -10.21306 -10.18222 Alpha occ. eigenvalues -- -10.17270 -10.15901 -1.15451 -1.01309 -0.99083 Alpha occ. eigenvalues -- -0.90930 -0.88356 -0.85048 -0.76604 -0.72717 Alpha occ. eigenvalues -- -0.68261 -0.64312 -0.62102 -0.58572 -0.57372 Alpha occ. eigenvalues -- -0.54174 -0.50525 -0.50280 -0.47815 -0.47155 Alpha occ. eigenvalues -- -0.45376 -0.43983 -0.43528 -0.42371 -0.41378 Alpha occ. eigenvalues -- -0.39514 -0.36923 -0.35903 -0.32747 -0.32369 Alpha occ. eigenvalues -- -0.31816 -0.29133 -0.27130 -0.24535 -0.23049 Alpha occ. eigenvalues -- -0.19542 -0.18094 Alpha virt. eigenvalues -- 0.02494 0.07267 0.09086 0.10213 0.10475 Alpha virt. eigenvalues -- 0.11246 0.12873 0.14309 0.14984 0.16056 Alpha virt. eigenvalues -- 0.17144 0.17940 0.19049 0.20347 0.21232 Alpha virt. eigenvalues -- 0.22906 0.23677 0.24117 0.25965 0.28400 Alpha virt. eigenvalues -- 0.30837 0.31814 0.34915 0.37298 0.40378 Alpha virt. eigenvalues -- 0.42272 0.46897 0.52787 0.54536 0.56264 Alpha virt. eigenvalues -- 0.57343 0.58172 0.59317 0.60523 0.61476 Alpha virt. eigenvalues -- 0.62454 0.63454 0.65764 0.67797 0.68063 Alpha virt. eigenvalues -- 0.69407 0.70710 0.71181 0.72286 0.73414 Alpha virt. eigenvalues -- 0.74694 0.75381 0.76850 0.78851 0.80855 Alpha virt. eigenvalues -- 0.82933 0.84432 0.86238 0.87451 0.89501 Alpha virt. eigenvalues -- 0.89656 0.91369 0.92474 0.93134 0.93741 Alpha virt. eigenvalues -- 0.94417 0.95686 0.95813 0.96162 0.96708 Alpha virt. eigenvalues -- 0.98273 1.00188 1.01990 1.03977 1.05072 Alpha virt. eigenvalues -- 1.06007 1.07232 1.09672 1.10768 1.12899 Alpha virt. eigenvalues -- 1.16404 1.18601 1.24047 1.28772 1.32149 Alpha virt. eigenvalues -- 1.34244 1.35431 1.37974 1.39167 1.42894 Alpha virt. eigenvalues -- 1.43840 1.46518 1.50573 1.51612 1.57309 Alpha virt. eigenvalues -- 1.61288 1.63639 1.64931 1.65918 1.67176 Alpha virt. eigenvalues -- 1.69953 1.73821 1.75062 1.75652 1.80457 Alpha virt. eigenvalues -- 1.82149 1.85968 1.86971 1.90103 1.91414 Alpha virt. eigenvalues -- 1.93270 1.94463 1.95433 1.99291 2.00677 Alpha virt. eigenvalues -- 2.01660 2.05403 2.05959 2.08513 2.11896 Alpha virt. eigenvalues -- 2.13333 2.15737 2.17833 2.22257 2.25919 Alpha virt. eigenvalues -- 2.26577 2.30507 2.31200 2.34339 2.36601 Alpha virt. eigenvalues -- 2.39687 2.40724 2.44646 2.46036 2.46170 Alpha virt. eigenvalues -- 2.55639 2.57198 2.59568 2.60612 2.63649 Alpha virt. eigenvalues -- 2.67746 2.68819 2.70162 2.72645 2.77792 Alpha virt. eigenvalues -- 2.80536 2.82330 2.88644 2.92317 2.98291 Alpha virt. eigenvalues -- 3.07721 3.21670 3.27258 3.35070 3.79660 Alpha virt. eigenvalues -- 3.89307 3.93096 3.96011 4.15726 4.18226 Alpha virt. eigenvalues -- 4.25243 4.31718 4.32752 4.44751 4.57465 Alpha virt. eigenvalues -- 4.66759 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.723816 2 C -0.056384 3 C 0.570657 4 O -0.519850 5 C -0.267102 6 C -0.258300 7 C -0.114207 8 N -0.514946 9 C 0.601820 10 N -0.713316 11 N -0.739517 12 O -0.474843 13 H 0.310554 14 H 0.296020 15 H 0.149382 16 H 0.120664 17 H 0.147789 18 H 0.129127 19 H 0.143693 20 H 0.091701 21 H 0.097479 22 H 0.335890 23 H 0.312293 24 H 0.315357 25 H 0.347160 26 H 0.412694 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.117242 2 C 0.092997 3 C 0.570657 4 O -0.519850 5 C 0.001351 6 C 0.014521 7 C 0.074973 8 N -0.514946 9 C 0.601820 10 N -0.065133 11 N -0.077000 12 O -0.062148 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3781.8189 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9921 Y= 0.7656 Z= 1.0642 Tot= 6.1338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.137467315 RMS 0.028754643 Step number 1 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00741 0.01370 Eigenvalues --- 0.01793 0.01989 0.03169 0.03216 0.03222 Eigenvalues --- 0.03222 0.03247 0.03292 0.03292 0.03421 Eigenvalues --- 0.03978 0.04252 0.04690 0.04745 0.04793 Eigenvalues --- 0.04928 0.05146 0.05844 0.07067 0.08290 Eigenvalues --- 0.08745 0.11625 0.12186 0.12514 0.13942 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17588 0.18890 0.21932 Eigenvalues --- 0.21980 0.22078 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.27181 0.27334 0.27968 Eigenvalues --- 0.34285 0.34349 0.34352 0.34376 0.34387 Eigenvalues --- 0.34398 0.34571 0.35521 0.37680 0.43957 Eigenvalues --- 0.43989 0.46914 0.60927 0.61062 0.61090 Eigenvalues --- 0.61246 0.71595 0.71750 0.73378 0.76818 Eigenvalues --- 0.92287 0.943181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=1.049D+00 exceeds max=3.000D-01 adjusted using Lamda=-4.236D-01. Angle between NR and scaled steps= 54.21 degrees. Angle between quadratic step and forces= 12.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04485870 RMS(Int)= 0.00057468 Iteration 2 RMS(Cart)= 0.00149645 RMS(Int)= 0.00002827 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00002825 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78138 0.00891 0.00000 0.01144 0.01144 2.79282 R2 1.93168 -0.00209 0.00000 -0.00242 -0.00242 1.92926 R3 1.93206 -0.00311 0.00000 -0.00361 -0.00361 1.92845 R4 2.74834 0.03810 0.00000 0.04760 0.04760 2.79594 R5 2.93965 -0.00964 0.00000 -0.01387 -0.01387 2.92578 R6 2.06682 0.00564 0.00000 0.00735 0.00735 2.07417 R7 2.31004 0.02548 0.00000 0.01864 0.01864 2.32868 R8 2.31896 0.13747 0.00000 0.10210 0.10210 2.42106 R9 2.93618 -0.00812 0.00000 -0.01165 -0.01165 2.92453 R10 2.06852 0.00277 0.00000 0.00362 0.00362 2.07213 R11 2.06745 0.00213 0.00000 0.00278 0.00278 2.07023 R12 2.92208 -0.00723 0.00000 -0.01028 -0.01028 2.91180 R13 2.06701 0.00252 0.00000 0.00329 0.00329 2.07030 R14 2.06378 0.00192 0.00000 0.00249 0.00249 2.06627 R15 2.63114 0.03271 0.00000 0.03664 0.03664 2.66778 R16 2.06740 0.01188 0.00000 0.01549 0.01549 2.08289 R17 2.06664 0.01110 0.00000 0.01446 0.01446 2.08110 R18 2.42793 0.01227 0.00000 0.01076 0.01076 2.43870 R19 2.41697 0.12086 0.00000 0.10443 0.10443 2.52139 R20 2.42697 0.11816 0.00000 0.10356 0.10356 2.53053 R21 1.76788 0.08120 0.00000 0.07849 0.07849 1.84637 R22 1.76914 0.08187 0.00000 0.07927 0.07927 1.84841 R23 1.76668 0.08473 0.00000 0.08179 0.08179 1.84846 R24 1.76809 0.08121 0.00000 0.07853 0.07853 1.84662 R25 1.66378 0.11584 0.00000 0.09720 0.09720 1.76098 A1 1.88032 0.00089 0.00000 0.00159 0.00158 1.88191 A2 1.87755 0.00175 0.00000 0.00306 0.00306 1.88061 A3 1.86382 -0.00059 0.00000 -0.00085 -0.00085 1.86297 A4 1.88139 -0.00479 0.00000 -0.00847 -0.00846 1.87293 A5 1.89561 0.00181 0.00000 0.00312 0.00310 1.89871 A6 1.87051 0.00625 0.00000 0.01280 0.01277 1.88328 A7 2.04381 0.00076 0.00000 0.00042 0.00042 2.04424 A8 1.89199 -0.00343 0.00000 -0.00727 -0.00724 1.88475 A9 1.87377 0.00009 0.00000 0.00089 0.00084 1.87461 A10 2.09854 -0.00746 0.00000 -0.01108 -0.01108 2.08746 A11 2.14988 -0.03770 0.00000 -0.05597 -0.05597 2.09391 A12 2.03477 0.04516 0.00000 0.06704 0.06704 2.10181 A13 2.01764 -0.00395 0.00000 -0.00616 -0.00616 2.01148 A14 1.89781 -0.00191 0.00000 -0.00412 -0.00411 1.89369 A15 1.89269 0.00130 0.00000 0.00191 0.00192 1.89461 A16 1.87480 0.00369 0.00000 0.00647 0.00646 1.88126 A17 1.91244 0.00175 0.00000 0.00315 0.00315 1.91559 A18 1.86243 -0.00073 0.00000 -0.00100 -0.00101 1.86142 A19 1.97037 -0.00172 0.00000 -0.00270 -0.00270 1.96767 A20 1.90862 0.00175 0.00000 0.00310 0.00310 1.91172 A21 1.91766 0.00174 0.00000 0.00332 0.00332 1.92097 A22 1.91285 -0.00128 0.00000 -0.00278 -0.00278 1.91007 A23 1.88261 -0.00002 0.00000 -0.00025 -0.00025 1.88236 A24 1.86890 -0.00043 0.00000 -0.00066 -0.00067 1.86823 A25 1.95025 -0.00916 0.00000 -0.01373 -0.01370 1.93655 A26 1.89870 -0.00352 0.00000 -0.00725 -0.00722 1.89148 A27 1.91186 -0.00232 0.00000 -0.00545 -0.00544 1.90642 A28 1.89675 0.01041 0.00000 0.01892 0.01886 1.91561 A29 1.91231 0.00773 0.00000 0.01364 0.01357 1.92588 A30 1.89302 -0.00300 0.00000 -0.00597 -0.00612 1.88689 A31 2.26403 -0.03896 0.00000 -0.05785 -0.05785 2.20619 A32 2.05723 0.00656 0.00000 0.00974 0.00974 2.06697 A33 2.15921 0.00273 0.00000 0.00406 0.00406 2.16326 A34 2.06672 -0.00929 0.00000 -0.01379 -0.01379 2.05293 A35 2.10069 -0.00815 0.00000 -0.01396 -0.01396 2.08673 A36 2.09859 0.00990 0.00000 0.01697 0.01697 2.11555 A37 2.08389 -0.00176 0.00000 -0.00301 -0.00301 2.08088 A38 2.10306 0.00860 0.00000 0.01474 0.01474 2.11780 A39 2.09625 -0.00237 0.00000 -0.00406 -0.00407 2.09219 A40 2.08388 -0.00623 0.00000 -0.01068 -0.01068 2.07320 A41 2.11945 -0.03441 0.00000 -0.05896 -0.05896 2.06049 D1 -1.06218 0.00147 0.00000 0.00272 0.00274 -1.05944 D2 2.99041 0.00254 0.00000 0.00583 0.00585 2.99626 D3 0.97115 -0.00175 0.00000 -0.00347 -0.00351 0.96764 D4 -3.06578 0.00084 0.00000 0.00139 0.00140 -3.06437 D5 0.98681 0.00191 0.00000 0.00450 0.00452 0.99133 D6 -1.03244 -0.00237 0.00000 -0.00480 -0.00484 -1.03728 D7 1.16629 0.00033 0.00000 0.00083 0.00086 1.16715 D8 -1.97501 0.00196 0.00000 0.00450 0.00448 -1.97052 D9 -2.97472 -0.00061 0.00000 -0.00162 -0.00160 -2.97632 D10 0.16716 0.00101 0.00000 0.00204 0.00203 0.16919 D11 -0.85297 -0.00272 0.00000 -0.00600 -0.00599 -0.85897 D12 2.28891 -0.00109 0.00000 -0.00233 -0.00236 2.28654 D13 -3.04035 -0.00392 0.00000 -0.00764 -0.00764 -3.04799 D14 -0.93083 -0.00326 0.00000 -0.00655 -0.00654 -0.93737 D15 1.08797 -0.00444 0.00000 -0.00890 -0.00890 1.07907 D16 1.10800 0.00044 0.00000 0.00082 0.00081 1.10881 D17 -3.06566 0.00110 0.00000 0.00190 0.00192 -3.06375 D18 -1.04687 -0.00008 0.00000 -0.00045 -0.00044 -1.04731 D19 -1.02321 0.00437 0.00000 0.00940 0.00939 -1.01382 D20 1.08631 0.00502 0.00000 0.01048 0.01049 1.09680 D21 3.10511 0.00385 0.00000 0.00813 0.00813 3.11324 D22 -3.11493 -0.00158 0.00000 -0.00348 -0.00353 -3.11846 D23 0.02694 0.00000 0.00000 0.00008 0.00013 0.02708 D24 -3.02383 -0.00171 0.00000 -0.00359 -0.00359 -3.02743 D25 1.12491 -0.00015 0.00000 -0.00042 -0.00042 1.12449 D26 -0.92162 -0.00166 0.00000 -0.00338 -0.00339 -0.92501 D27 1.13744 0.00059 0.00000 0.00093 0.00094 1.13839 D28 -0.99699 0.00214 0.00000 0.00410 0.00412 -0.99288 D29 -3.04353 0.00063 0.00000 0.00114 0.00115 -3.04238 D30 -0.87938 -0.00147 0.00000 -0.00305 -0.00305 -0.88243 D31 -3.01381 0.00009 0.00000 0.00012 0.00012 -3.01369 D32 1.22284 -0.00143 0.00000 -0.00284 -0.00285 1.21999 D33 3.02287 0.00162 0.00000 0.00351 0.00351 3.02637 D34 0.92871 -0.00331 0.00000 -0.00671 -0.00671 0.92201 D35 -1.13783 0.00372 0.00000 0.00792 0.00792 -1.12991 D36 -1.12826 0.00175 0.00000 0.00363 0.00363 -1.12462 D37 3.06077 -0.00318 0.00000 -0.00658 -0.00658 3.05420 D38 0.99423 0.00386 0.00000 0.00804 0.00804 1.00228 D39 0.90073 0.00054 0.00000 0.00123 0.00122 0.90196 D40 -1.19342 -0.00438 0.00000 -0.00899 -0.00899 -1.20241 D41 3.02322 0.00265 0.00000 0.00564 0.00564 3.02886 D42 -3.04983 -0.00040 0.00000 -0.00104 -0.00103 -3.05086 D43 -0.95452 -0.00363 0.00000 -0.00617 -0.00632 -0.96084 D44 1.11112 0.00330 0.00000 0.00557 0.00571 1.11683 D45 -3.13897 0.00050 0.00000 0.00111 0.00111 -3.13785 D46 0.01039 0.00016 0.00000 0.00034 0.00034 0.01072 D47 0.05330 -0.00049 0.00000 -0.00108 -0.00108 0.05223 D48 -3.08325 0.00016 0.00000 0.00035 0.00035 -3.08290 D49 -3.09563 -0.00012 0.00000 -0.00027 -0.00027 -3.09590 D50 0.05101 0.00053 0.00000 0.00115 0.00115 0.05216 D51 -3.05750 -0.00016 0.00000 -0.00036 -0.00036 -3.05786 D52 0.08411 -0.00056 0.00000 -0.00123 -0.00123 0.08288 D53 0.09189 -0.00056 0.00000 -0.00123 -0.00123 0.09066 D54 -3.04968 -0.00096 0.00000 -0.00210 -0.00210 -3.05178 Item Value Threshold Converged? Maximum Force 0.137467 0.002500 NO RMS Force 0.028755 0.001667 NO Maximum Displacement 0.194661 0.010000 NO RMS Displacement 0.045223 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.477896 0.000000 3 C 2.382129 1.479548 0.000000 4 O 2.888282 2.347097 1.232286 0.000000 5 C 2.460729 1.548258 2.583619 3.710375 0.000000 6 C 3.875893 2.614630 3.218981 4.306441 1.547596 7 C 5.030302 3.974273 4.591184 5.746657 2.571538 8 N 6.248949 5.037680 5.434800 6.507174 3.808446 9 C 7.415388 6.267253 6.646826 7.739402 4.958308 10 N 8.492435 7.244110 7.489698 8.496214 6.059256 11 N 7.787197 6.820931 7.307462 8.473825 5.371670 12 O 3.315367 2.392579 1.281170 2.181495 2.845906 13 H 1.020921 2.037204 2.563613 2.599925 3.339465 14 H 1.020492 2.035982 3.262981 3.794548 2.601228 15 H 2.094341 1.097604 2.096857 2.582241 2.149098 16 H 2.635119 2.162610 3.486344 4.499642 1.096525 17 H 2.700807 2.162553 2.838586 4.031565 1.095520 18 H 4.191221 2.899307 3.630724 4.530511 2.174642 19 H 4.202132 2.820855 2.881468 3.915699 2.179832 20 H 5.067748 4.171904 4.648156 5.863356 2.740411 21 H 5.190212 4.318026 5.213113 6.350429 2.847916 22 H 8.490165 7.154476 7.311388 8.224929 6.123726 23 H 9.378587 8.164068 8.404751 9.426978 6.932808 24 H 8.750996 7.798669 8.268799 9.432352 6.344424 25 H 7.209334 6.381371 6.955917 8.159920 4.874520 26 H 4.070978 3.235940 1.906011 2.355933 3.773090 6 7 8 9 10 6 C 0.000000 7 C 1.540858 0.000000 8 N 2.433761 1.411729 0.000000 9 C 3.684028 2.412649 1.290504 0.000000 10 N 4.652889 3.601575 2.255016 1.334264 0.000000 11 N 4.374816 2.876255 2.321329 1.339097 2.286995 12 O 3.165573 4.284022 4.996306 6.101749 6.904307 13 H 4.623725 5.899537 7.044549 8.253004 9.268372 14 H 4.035689 5.055613 6.333732 7.463556 8.586657 15 H 2.818055 4.273598 5.199337 6.470448 7.351953 16 H 2.152737 2.829754 4.142679 5.208927 6.370102 17 H 2.177457 2.745639 4.034941 5.039964 6.211905 18 H 1.095553 2.167509 2.727598 3.982505 4.791524 19 H 1.093422 2.145407 2.605489 3.830046 4.615745 20 H 2.158662 1.102217 2.063927 2.724706 3.973233 21 H 2.169056 1.101270 2.070462 2.785781 4.010287 22 H 4.623781 3.859158 2.447846 2.005299 0.977059 23 H 5.573047 4.420859 3.148462 2.022287 0.978139 24 H 5.345394 3.851879 3.197458 2.027948 2.492410 25 H 4.123938 2.592115 2.557434 2.012864 3.175903 26 H 3.958790 5.019415 5.575702 6.624665 7.314168 11 12 13 14 15 11 N 0.000000 12 O 6.734387 0.000000 13 H 8.706608 3.679681 0.000000 14 H 7.756299 4.174655 1.638247 0.000000 15 H 7.145765 3.144297 2.326277 2.350487 0.000000 16 H 5.482477 3.910159 3.539124 2.331816 2.476427 17 H 5.258782 2.749670 3.656144 2.959103 3.049867 18 H 4.813988 3.846083 4.810066 4.224334 2.667513 19 H 4.672236 2.535313 4.837616 4.594757 3.096954 20 H 2.832233 4.133173 5.994049 5.177385 4.720271 21 H 2.957670 5.097917 6.091467 4.995437 4.516617 22 H 3.175604 6.770697 9.188444 8.631543 7.160577 23 H 2.487331 7.766523 10.180151 9.457002 8.303744 24 H 0.978165 7.657988 9.677564 8.703264 8.117401 25 H 0.977189 6.420440 8.168788 7.138243 6.795073 26 H 7.302834 0.931872 4.288660 4.989882 3.897723 16 17 18 19 20 16 H 0.000000 17 H 1.758119 0.000000 18 H 2.456804 3.075440 0.000000 19 H 3.062087 2.578353 1.760097 0.000000 20 H 3.112894 2.456869 3.064324 2.517373 0.000000 21 H 2.664444 3.109950 2.477184 3.054047 1.783913 22 H 6.503185 6.395910 4.619812 4.463333 4.374375 23 H 7.210546 7.013957 5.743019 5.544462 4.673054 24 H 6.425810 6.204330 5.746212 5.612874 3.776096 25 H 4.911265 4.649509 4.683303 4.544058 2.326311 26 H 4.840979 3.634038 4.600140 3.174104 4.828283 21 22 23 24 25 21 H 0.000000 22 H 4.360389 0.000000 23 H 4.746985 1.686606 0.000000 24 H 3.868136 3.463749 2.295490 0.000000 25 H 2.539740 3.994072 3.457788 1.682932 0.000000 26 H 5.905334 7.124579 8.150176 8.191128 7.051054 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.556913 1.509161 0.095124 2 6 0 -2.552432 0.538037 -0.386656 3 6 0 -2.951425 -0.794625 0.117208 4 8 0 -3.984554 -1.319569 -0.301848 5 6 0 -1.142033 1.045913 0.000565 6 6 0 0.035876 0.204182 -0.546309 7 6 0 1.400797 0.662745 0.002283 8 7 0 2.428081 -0.218640 -0.398750 9 6 0 3.664432 -0.171320 -0.031876 10 7 0 4.505815 -1.087342 -0.514825 11 7 0 4.158778 0.740718 0.814877 12 8 0 -2.226180 -1.393431 0.987179 13 1 0 -4.463773 1.235760 -0.285845 14 1 0 -3.330030 2.418096 -0.309557 15 1 0 -2.603745 0.515270 -1.482823 16 1 0 -1.025383 2.069336 -0.375418 17 1 0 -1.080090 1.103768 1.092801 18 1 0 0.046498 0.256501 -1.640561 19 1 0 -0.097538 -0.847135 -0.277042 20 1 0 1.341653 0.689923 1.102577 21 1 0 1.610851 1.683201 -0.354571 22 1 0 4.184087 -1.742549 -1.164316 23 1 0 5.440001 -1.119498 -0.226698 24 1 0 5.115517 0.784540 1.013714 25 1 0 3.558672 1.379685 1.246725 26 1 0 -2.492461 -2.239778 1.272095 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2319237 0.2987753 0.2784450 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 709.7469104540 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.487336291 A.U. after 13 cycles Convg = 0.6732D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.055697346 RMS 0.011647028 Step number 2 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.72D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00741 0.01370 Eigenvalues --- 0.01793 0.02030 0.03196 0.03216 0.03222 Eigenvalues --- 0.03222 0.03247 0.03292 0.03292 0.03433 Eigenvalues --- 0.03978 0.04283 0.04695 0.04745 0.04767 Eigenvalues --- 0.05008 0.05124 0.05936 0.07067 0.08268 Eigenvalues --- 0.08689 0.11496 0.12168 0.12476 0.13884 Eigenvalues --- 0.15785 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.17560 0.18830 0.21927 Eigenvalues --- 0.21972 0.22061 0.24355 0.25000 0.25000 Eigenvalues --- 0.25000 0.25936 0.27177 0.27334 0.27970 Eigenvalues --- 0.34284 0.34349 0.34365 0.34375 0.34385 Eigenvalues --- 0.34424 0.34572 0.35533 0.37542 0.43958 Eigenvalues --- 0.43988 0.46632 0.60970 0.61076 0.61191 Eigenvalues --- 0.63614 0.69709 0.72443 0.74393 0.76362 Eigenvalues --- 0.88788 0.975591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.67332 -0.67332 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.11295945 RMS(Int)= 0.00278426 Iteration 2 RMS(Cart)= 0.00579634 RMS(Int)= 0.00007729 Iteration 3 RMS(Cart)= 0.00001307 RMS(Int)= 0.00007695 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007695 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79282 0.00398 0.00297 0.00101 0.00398 2.79680 R2 1.92926 -0.00110 -0.00063 -0.00044 -0.00107 1.92819 R3 1.92845 -0.00146 -0.00094 -0.00040 -0.00133 1.92712 R4 2.79594 0.02218 0.01237 0.01291 0.02528 2.82122 R5 2.92578 -0.00659 -0.00360 -0.00678 -0.01039 2.91540 R6 2.07417 0.00325 0.00191 0.00203 0.00394 2.07811 R7 2.32868 -0.00942 0.00484 -0.01302 -0.00817 2.32051 R8 2.42106 0.05570 0.02653 0.00278 0.02931 2.45037 R9 2.92453 -0.00527 -0.00303 -0.00502 -0.00804 2.91649 R10 2.07213 0.00175 0.00094 0.00129 0.00223 2.07436 R11 2.07023 0.00107 0.00072 0.00048 0.00120 2.07143 R12 2.91180 -0.00440 -0.00267 -0.00368 -0.00636 2.90544 R13 2.07030 0.00151 0.00085 0.00100 0.00186 2.07215 R14 2.06627 0.00072 0.00065 -0.00004 0.00061 2.06688 R15 2.66778 0.01935 0.00952 0.00942 0.01894 2.68673 R16 2.08289 0.00540 0.00403 0.00155 0.00557 2.08846 R17 2.08110 0.00507 0.00376 0.00150 0.00525 2.08635 R18 2.43870 -0.00466 0.00280 -0.00839 -0.00560 2.43310 R19 2.52139 0.04316 0.02714 -0.00225 0.02489 2.54628 R20 2.53053 0.04332 0.02691 -0.00126 0.02565 2.55618 R21 1.84637 0.02872 0.02040 -0.00225 0.01815 1.86452 R22 1.84841 0.02851 0.02060 -0.00275 0.01785 1.86627 R23 1.84846 0.02965 0.02126 -0.00268 0.01858 1.86704 R24 1.84662 0.02844 0.02041 -0.00255 0.01786 1.86448 R25 1.76098 0.04198 0.02526 -0.00151 0.02376 1.78474 A1 1.88191 0.00075 0.00041 0.00215 0.00256 1.88447 A2 1.88061 0.00095 0.00079 0.00163 0.00242 1.88303 A3 1.86297 -0.00034 -0.00022 0.00083 0.00060 1.86357 A4 1.87293 -0.00469 -0.00220 -0.01575 -0.01788 1.85505 A5 1.89871 0.00167 0.00081 0.00489 0.00545 1.90416 A6 1.88328 0.00535 0.00332 0.03219 0.03526 1.91854 A7 2.04424 0.00123 0.00011 -0.00456 -0.00448 2.03976 A8 1.88475 -0.00322 -0.00188 -0.02174 -0.02342 1.86133 A9 1.87461 0.00017 0.00022 0.00869 0.00848 1.88309 A10 2.08746 0.00450 -0.00288 0.01909 0.01608 2.10353 A11 2.09391 -0.02110 -0.01455 -0.01672 -0.03140 2.06252 A12 2.10181 0.01659 0.01742 -0.00247 0.01482 2.11663 A13 2.01148 -0.00216 -0.00160 -0.00181 -0.00342 2.00806 A14 1.89369 -0.00190 -0.00107 -0.01158 -0.01264 1.88105 A15 1.89461 0.00070 0.00050 0.00255 0.00305 1.89766 A16 1.88126 0.00248 0.00168 0.00289 0.00450 1.88576 A17 1.91559 0.00138 0.00082 0.00818 0.00898 1.92457 A18 1.86142 -0.00044 -0.00026 -0.00045 -0.00074 1.86068 A19 1.96767 -0.00084 -0.00070 -0.00038 -0.00109 1.96658 A20 1.91172 0.00120 0.00081 0.00136 0.00215 1.91386 A21 1.92097 0.00121 0.00086 0.00631 0.00716 1.92813 A22 1.91007 -0.00125 -0.00072 -0.00750 -0.00823 1.90185 A23 1.88236 -0.00004 -0.00006 0.00109 0.00102 1.88339 A24 1.86823 -0.00030 -0.00017 -0.00098 -0.00117 1.86706 A25 1.93655 -0.00522 -0.00356 -0.00179 -0.00533 1.93122 A26 1.89148 -0.00188 -0.00188 -0.00351 -0.00541 1.88607 A27 1.90642 -0.00107 -0.00141 -0.00491 -0.00635 1.90007 A28 1.91561 0.00647 0.00490 0.01719 0.02207 1.93767 A29 1.92588 0.00431 0.00353 0.00724 0.01072 1.93661 A30 1.88689 -0.00269 -0.00159 -0.01484 -0.01663 1.87026 A31 2.20619 -0.02984 -0.01503 -0.03800 -0.05304 2.15315 A32 2.06697 0.00471 0.00253 0.00558 0.00811 2.07508 A33 2.16326 0.00592 0.00105 0.01257 0.01362 2.17688 A34 2.05293 -0.01063 -0.00358 -0.01813 -0.02172 2.03122 A35 2.08673 -0.00633 -0.00363 -0.01266 -0.01629 2.07044 A36 2.11555 0.00627 0.00441 0.00963 0.01404 2.12959 A37 2.08088 0.00005 -0.00078 0.00298 0.00219 2.08307 A38 2.11780 0.00552 0.00383 0.00867 0.01250 2.13030 A39 2.09219 -0.00214 -0.00106 -0.00489 -0.00595 2.08624 A40 2.07320 -0.00338 -0.00277 -0.00378 -0.00656 2.06664 A41 2.06049 -0.02999 -0.01532 -0.06664 -0.08196 1.97853 D1 -1.05944 0.00159 0.00071 0.02050 0.02133 -1.03812 D2 2.99626 0.00210 0.00152 0.03351 0.03518 3.03144 D3 0.96764 -0.00186 -0.00091 0.00334 0.00216 0.96980 D4 -3.06437 0.00113 0.00037 0.01763 0.01811 -3.04626 D5 0.99133 0.00164 0.00117 0.03064 0.03196 1.02329 D6 -1.03728 -0.00232 -0.00126 0.00047 -0.00106 -1.03834 D7 1.16715 0.00014 0.00022 -0.00437 -0.00411 1.16304 D8 -1.97052 0.00169 0.00117 0.02448 0.02567 -1.94486 D9 -2.97632 -0.00057 -0.00041 -0.01380 -0.01420 -2.99052 D10 0.16919 0.00097 0.00053 0.01504 0.01558 0.18477 D11 -0.85897 -0.00206 -0.00156 -0.02283 -0.02443 -0.88339 D12 2.28654 -0.00052 -0.00061 0.00601 0.00535 2.29189 D13 -3.04799 -0.00312 -0.00199 0.07768 0.07565 -2.97234 D14 -0.93737 -0.00279 -0.00170 0.07152 0.06981 -0.86756 D15 1.07907 -0.00394 -0.00231 0.06619 0.06385 1.14292 D16 1.10881 0.00088 0.00021 0.09799 0.09819 1.20701 D17 -3.06375 0.00122 0.00050 0.09183 0.09235 -2.97140 D18 -1.04731 0.00006 -0.00012 0.08650 0.08639 -0.96092 D19 -1.01382 0.00414 0.00244 0.12280 0.12524 -0.88858 D20 1.09680 0.00447 0.00273 0.11664 0.11940 1.21620 D21 3.11324 0.00332 0.00211 0.11131 0.11344 -3.05651 D22 -3.11846 -0.00159 -0.00092 -0.02240 -0.02333 3.14139 D23 0.02708 -0.00001 0.00003 0.00664 0.00669 0.03376 D24 -3.02743 -0.00166 -0.00093 -0.06577 -0.06672 -3.09415 D25 1.12449 -0.00035 -0.00011 -0.05688 -0.05699 1.06750 D26 -0.92501 -0.00142 -0.00088 -0.06021 -0.06111 -0.98611 D27 1.13839 0.00037 0.00025 -0.05181 -0.05155 1.08684 D28 -0.99288 0.00167 0.00107 -0.04292 -0.04182 -1.03470 D29 -3.04238 0.00061 0.00030 -0.04625 -0.04594 -3.08831 D30 -0.88243 -0.00122 -0.00079 -0.05722 -0.05803 -0.94046 D31 -3.01369 0.00008 0.00003 -0.04832 -0.04830 -3.06199 D32 1.21999 -0.00098 -0.00074 -0.05166 -0.05241 1.16758 D33 3.02637 0.00145 0.00091 0.07661 0.07751 3.10388 D34 0.92201 -0.00213 -0.00174 0.05876 0.05704 0.97905 D35 -1.12991 0.00275 0.00206 0.08123 0.08326 -1.04665 D36 -1.12462 0.00152 0.00094 0.07272 0.07366 -1.05096 D37 3.05420 -0.00206 -0.00171 0.05486 0.05319 3.10739 D38 1.00228 0.00282 0.00209 0.07734 0.07941 1.08169 D39 0.90196 0.00048 0.00032 0.06817 0.06848 0.97044 D40 -1.20241 -0.00310 -0.00234 0.05031 0.04801 -1.15440 D41 3.02886 0.00178 0.00146 0.07279 0.07423 3.10309 D42 -3.05086 -0.00044 -0.00027 -0.00939 -0.00967 -3.06053 D43 -0.96084 -0.00190 -0.00164 -0.00377 -0.00550 -0.96635 D44 1.11683 0.00149 0.00148 -0.00688 -0.00530 1.11154 D45 -3.13785 0.00045 0.00029 0.00531 0.00563 -3.13223 D46 0.01072 0.00019 0.00009 0.00231 0.00237 0.01309 D47 0.05223 -0.00043 -0.00028 -0.00443 -0.00470 0.04753 D48 -3.08290 0.00018 0.00009 0.00236 0.00246 -3.08044 D49 -3.09590 -0.00012 -0.00007 -0.00150 -0.00158 -3.09748 D50 0.05216 0.00049 0.00030 0.00529 0.00558 0.05774 D51 -3.05786 -0.00018 -0.00009 -0.00239 -0.00249 -3.06035 D52 0.08288 -0.00042 -0.00032 -0.00391 -0.00423 0.07865 D53 0.09066 -0.00050 -0.00032 -0.00546 -0.00578 0.08488 D54 -3.05178 -0.00073 -0.00055 -0.00698 -0.00752 -3.05930 Item Value Threshold Converged? Maximum Force 0.055697 0.002500 NO RMS Force 0.011647 0.001667 NO Maximum Displacement 0.516496 0.010000 NO RMS Displacement 0.113758 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.480001 0.000000 3 C 2.378769 1.492928 0.000000 4 O 2.890424 2.366203 1.227962 0.000000 5 C 2.462683 1.542762 2.586675 3.716049 0.000000 6 C 3.866653 2.603562 3.262855 4.341980 1.543340 7 C 5.022380 3.963271 4.640970 5.787340 2.564263 8 N 6.248736 5.036186 5.530185 6.588946 3.810738 9 C 7.393843 6.249754 6.737271 7.822354 4.933200 10 N 8.517077 7.279016 7.656943 8.660938 6.077670 11 N 7.742248 6.780886 7.358186 8.519307 5.322895 12 O 3.295880 2.395456 1.296681 2.200564 2.821602 13 H 1.020354 2.040447 2.546084 2.589447 3.341915 14 H 1.019786 2.039029 3.264489 3.796679 2.622094 15 H 2.123431 1.099688 2.092544 2.593722 2.152197 16 H 2.595702 2.149216 3.482252 4.504133 1.097706 17 H 2.736481 2.160462 2.805282 4.001770 1.096154 18 H 4.143971 2.865170 3.662500 4.555016 2.173202 19 H 4.233941 2.841606 2.964347 3.987059 2.181523 20 H 5.117745 4.193498 4.702535 5.909155 2.754847 21 H 5.103520 4.255802 5.211436 6.344834 2.797829 22 H 8.535821 7.212180 7.512137 8.424055 6.164411 23 H 9.405742 8.202418 8.577932 9.600698 6.950798 24 H 8.708866 7.767006 8.335051 9.495633 6.301541 25 H 7.140644 6.314310 6.958160 8.156799 4.801449 26 H 4.029213 3.226673 1.882700 2.316081 3.763178 6 7 8 9 10 6 C 0.000000 7 C 1.537494 0.000000 8 N 2.434565 1.421754 0.000000 9 C 3.667477 2.385946 1.287543 0.000000 10 N 4.681895 3.606173 2.269331 1.347433 0.000000 11 N 4.344880 2.841098 2.339175 1.352672 2.294555 12 O 3.235508 4.360467 5.165763 6.266776 7.168320 13 H 4.613071 5.889503 7.039080 8.230250 9.294711 14 H 4.019063 5.035487 6.298679 7.400124 8.553161 15 H 2.761692 4.217291 5.115303 6.375463 7.294608 16 H 2.153252 2.802736 4.111995 5.137258 6.332797 17 H 2.180740 2.771237 4.084322 5.062434 6.275440 18 H 1.096535 2.159225 2.685570 3.935985 4.781460 19 H 1.093743 2.143464 2.632589 3.848663 4.695495 20 H 2.153844 1.105167 2.090458 2.709601 3.982542 21 H 2.163468 1.104051 2.088847 2.758815 4.007418 22 H 4.671525 3.877762 2.456655 2.015692 0.986663 23 H 5.604489 4.426890 3.173638 2.049850 0.987586 24 H 5.327677 3.826945 3.225229 2.055363 2.504678 25 H 4.074225 2.547892 2.581296 2.029504 3.194053 26 H 4.059255 5.145772 5.817498 6.878738 7.684754 11 12 13 14 15 11 N 0.000000 12 O 6.833031 0.000000 13 H 8.662049 3.655513 0.000000 14 H 7.679613 4.162404 1.637593 0.000000 15 H 7.049679 3.140708 2.362866 2.385852 0.000000 16 H 5.384425 3.873946 3.517916 2.313429 2.517499 17 H 5.253582 2.649276 3.677402 3.033628 3.053223 18 H 4.772397 3.922577 4.762293 4.161827 2.582526 19 H 4.666987 2.664135 4.865924 4.613975 3.049766 20 H 2.797276 4.182098 6.037092 5.229780 4.698684 21 H 2.910567 5.113927 6.010483 4.896601 4.443865 22 H 3.190233 7.083658 9.235579 8.612621 7.114812 23 H 2.500914 8.033643 10.210567 9.423833 8.252395 24 H 0.987995 7.775229 9.637385 8.623909 8.029665 25 H 0.986640 6.446992 8.100101 7.052407 6.689924 26 H 7.485548 0.944443 4.226266 4.959108 3.875594 16 17 18 19 20 16 H 0.000000 17 H 1.759089 0.000000 18 H 2.475326 3.081171 0.000000 19 H 3.067517 2.568365 1.760381 0.000000 20 H 3.110600 2.505429 3.059337 2.493100 0.000000 21 H 2.585789 3.086953 2.493072 3.053571 1.777708 22 H 6.490505 6.479710 4.619499 4.569427 4.398905 23 H 7.168125 7.077057 5.740162 5.626185 4.680224 24 H 6.327205 6.203255 5.717445 5.624158 3.746569 25 H 4.795283 4.615189 4.634759 4.507748 2.276764 26 H 4.816789 3.554585 4.704007 3.336612 4.923643 21 22 23 24 25 21 H 0.000000 22 H 4.375155 0.000000 23 H 4.741933 1.704133 0.000000 24 H 3.826889 3.485486 2.307787 0.000000 25 H 2.479419 4.018089 3.481487 1.696221 0.000000 26 H 5.969174 7.547940 8.530375 8.399665 7.149629 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.503875 1.561560 -0.016966 2 6 0 -2.514221 0.536759 -0.417927 3 6 0 -3.024179 -0.765124 0.105403 4 8 0 -4.055860 -1.256777 -0.343821 5 6 0 -1.112660 0.976793 0.053360 6 6 0 0.056211 0.129454 -0.492218 7 6 0 1.419558 0.572795 0.063318 8 7 0 2.457601 -0.265782 -0.427233 9 6 0 3.684772 -0.167942 -0.050079 10 7 0 4.598082 -1.003422 -0.582445 11 7 0 4.142567 0.721856 0.860089 12 8 0 -2.369709 -1.336634 1.067914 13 1 0 -4.403312 1.307918 -0.426602 14 1 0 -3.226916 2.447049 -0.440247 15 1 0 -2.489765 0.447926 -1.513748 16 1 0 -0.960620 2.014514 -0.270641 17 1 0 -1.096431 0.985174 1.149362 18 1 0 0.079215 0.194016 -1.586609 19 1 0 -0.084062 -0.924909 -0.237429 20 1 0 1.368358 0.536077 1.166688 21 1 0 1.595215 1.625387 -0.219741 22 1 0 4.307493 -1.640614 -1.277462 23 1 0 5.541335 -1.003139 -0.289873 24 1 0 5.103811 0.808283 1.071452 25 1 0 3.503854 1.308338 1.330774 26 1 0 -2.751132 -2.154625 1.346086 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2786869 0.2921762 0.2752253 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 707.3940356707 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.500807121 A.U. after 13 cycles Convg = 0.7244D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.041810997 RMS 0.007897452 Step number 3 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00228 0.00230 0.00252 0.00740 0.01370 Eigenvalues --- 0.01792 0.02073 0.03214 0.03219 0.03222 Eigenvalues --- 0.03225 0.03246 0.03290 0.03292 0.03443 Eigenvalues --- 0.03973 0.04400 0.04701 0.04734 0.04738 Eigenvalues --- 0.05010 0.05060 0.06027 0.07076 0.08274 Eigenvalues --- 0.08671 0.11429 0.12144 0.12453 0.13870 Eigenvalues --- 0.15247 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16068 0.17736 0.18619 0.21683 Eigenvalues --- 0.21924 0.22069 0.23698 0.24999 0.25000 Eigenvalues --- 0.25093 0.26124 0.27132 0.27319 0.27981 Eigenvalues --- 0.34276 0.34343 0.34360 0.34373 0.34379 Eigenvalues --- 0.34428 0.34576 0.35611 0.36924 0.43961 Eigenvalues --- 0.43989 0.46005 0.60883 0.61063 0.61138 Eigenvalues --- 0.62244 0.66707 0.72332 0.72627 0.75651 Eigenvalues --- 0.87958 0.981461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.05952 -0.78708 -0.27244 Cosine: 0.977 > 0.840 Length: 0.914 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.10045096 RMS(Int)= 0.00343931 Iteration 2 RMS(Cart)= 0.00821510 RMS(Int)= 0.00038053 Iteration 3 RMS(Cart)= 0.00002470 RMS(Int)= 0.00038034 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79680 0.00097 0.00733 -0.00869 -0.00135 2.79544 R2 1.92819 -0.00062 -0.00179 0.00011 -0.00168 1.92651 R3 1.92712 -0.00075 -0.00240 0.00066 -0.00173 1.92538 R4 2.82122 0.01564 0.03976 0.01708 0.05683 2.87806 R5 2.91540 -0.00467 -0.01478 -0.00869 -0.02347 2.89193 R6 2.07811 0.00248 0.00617 0.00378 0.00995 2.08806 R7 2.32051 -0.00881 -0.00358 -0.01833 -0.02190 2.29861 R8 2.45037 0.04181 0.05887 0.01257 0.07145 2.52182 R9 2.91649 -0.00454 -0.01169 -0.01248 -0.02417 2.89232 R10 2.07436 0.00119 0.00335 0.00141 0.00476 2.07912 R11 2.07143 0.00029 0.00203 -0.00204 -0.00002 2.07141 R12 2.90544 -0.00263 -0.00954 -0.00137 -0.01091 2.89453 R13 2.07215 0.00090 0.00286 0.00036 0.00322 2.07537 R14 2.06688 0.00127 0.00132 0.00456 0.00588 2.07275 R15 2.68673 0.01357 0.03005 0.01200 0.04206 2.72878 R16 2.08846 0.00317 0.01013 -0.00107 0.00906 2.09752 R17 2.08635 0.00323 0.00951 0.00048 0.00999 2.09634 R18 2.43310 -0.00104 -0.00300 -0.00246 -0.00546 2.42764 R19 2.54628 0.02923 0.05482 -0.00140 0.05342 2.59970 R20 2.55618 0.02850 0.05539 -0.00274 0.05265 2.60883 R21 1.86452 0.01874 0.04061 -0.00389 0.03672 1.90124 R22 1.86627 0.01784 0.04051 -0.00695 0.03356 1.89983 R23 1.86704 0.01866 0.04196 -0.00666 0.03531 1.90234 R24 1.86448 0.01838 0.04032 -0.00479 0.03553 1.90001 R25 1.78474 0.02944 0.05165 0.00194 0.05359 1.83833 A1 1.88447 0.00059 0.00314 0.00369 0.00680 1.89126 A2 1.88303 0.00100 0.00340 0.00655 0.00991 1.89295 A3 1.86357 -0.00039 0.00041 -0.00054 -0.00021 1.86336 A4 1.85505 -0.00229 -0.02125 -0.00431 -0.02507 1.82999 A5 1.90416 0.00188 0.00661 0.01381 0.01899 1.92315 A6 1.91854 0.00258 0.04084 0.01442 0.05394 1.97247 A7 2.03976 -0.00089 -0.00463 -0.02191 -0.02655 2.01321 A8 1.86133 -0.00147 -0.02679 -0.01098 -0.03700 1.82433 A9 1.88309 0.00037 0.00921 0.01030 0.01716 1.90025 A10 2.10353 0.00361 0.01401 0.02468 0.03790 2.14143 A11 2.06252 -0.01359 -0.04851 -0.01132 -0.06062 2.00189 A12 2.11663 0.00998 0.03397 -0.01043 0.02277 2.13940 A13 2.00806 -0.00340 -0.00530 -0.02107 -0.02636 1.98170 A14 1.88105 -0.00035 -0.01451 0.00969 -0.00462 1.87644 A15 1.89766 0.00112 0.00375 -0.00083 0.00292 1.90058 A16 1.88576 0.00231 0.00653 0.01801 0.02435 1.91011 A17 1.92457 0.00113 0.01038 -0.00413 0.00607 1.93064 A18 1.86068 -0.00067 -0.00106 0.00026 -0.00100 1.85969 A19 1.96658 -0.00008 -0.00189 0.00540 0.00350 1.97008 A20 1.91386 0.00088 0.00312 0.00619 0.00929 1.92316 A21 1.92813 0.00012 0.00849 -0.00856 -0.00011 1.92803 A22 1.90185 -0.00101 -0.00947 -0.00382 -0.01330 1.88855 A23 1.88339 0.00025 0.00101 0.00523 0.00623 1.88961 A24 1.86706 -0.00020 -0.00143 -0.00501 -0.00646 1.86059 A25 1.93122 -0.00310 -0.00938 0.00022 -0.00907 1.92215 A26 1.88607 -0.00084 -0.00770 0.00273 -0.00502 1.88105 A27 1.90007 -0.00057 -0.00821 0.00167 -0.00658 1.89349 A28 1.93767 0.00352 0.02852 -0.00048 0.02798 1.96565 A29 1.93661 0.00262 0.01506 0.00430 0.01926 1.95587 A30 1.87026 -0.00173 -0.01929 -0.00869 -0.02852 1.84175 A31 2.15315 -0.01923 -0.07195 -0.03172 -0.10367 2.04948 A32 2.07508 0.00221 0.01125 -0.00202 0.00922 2.08430 A33 2.17688 0.00363 0.01553 0.00981 0.02533 2.20222 A34 2.03122 -0.00585 -0.02677 -0.00778 -0.03456 1.99666 A35 2.07044 -0.00381 -0.02106 -0.00730 -0.02852 2.04192 A36 2.12959 0.00392 0.01949 0.00609 0.02542 2.15501 A37 2.08307 -0.00012 0.00150 0.00093 0.00227 2.08535 A38 2.13030 0.00302 0.01726 0.00014 0.01739 2.14769 A39 2.08624 -0.00069 -0.00741 0.00455 -0.00287 2.08337 A40 2.06664 -0.00234 -0.00986 -0.00470 -0.01457 2.05207 A41 1.97853 -0.01888 -0.10290 -0.05108 -0.15398 1.82455 D1 -1.03812 0.00057 0.02334 0.02859 0.05230 -0.98582 D2 3.03144 0.00198 0.03887 0.04970 0.08935 3.12079 D3 0.96980 -0.00111 0.00133 0.02050 0.02076 0.99057 D4 -3.04626 0.00022 0.01957 0.02401 0.04389 -3.00238 D5 1.02329 0.00163 0.03510 0.04512 0.08094 1.10423 D6 -1.03834 -0.00146 -0.00244 0.01591 0.01235 -1.02599 D7 1.16304 0.00028 -0.00412 0.02676 0.02271 1.18575 D8 -1.94486 0.00001 0.02842 -0.07112 -0.04287 -1.98772 D9 -2.99052 0.00035 -0.01548 0.02689 0.01153 -2.97899 D10 0.18477 0.00008 0.01706 -0.07100 -0.05405 0.13072 D11 -0.88339 -0.00087 -0.02751 0.01759 -0.00977 -0.89316 D12 2.29189 -0.00114 0.00502 -0.08029 -0.07534 2.21655 D13 -2.97234 -0.00239 0.07807 -0.22367 -0.14584 -3.11819 D14 -0.86756 -0.00190 0.07219 -0.20718 -0.13511 -1.00267 D15 1.14292 -0.00230 0.06523 -0.20221 -0.13721 1.00571 D16 1.20701 -0.00023 0.10426 -0.21355 -0.10931 1.09770 D17 -2.97140 0.00026 0.09837 -0.19706 -0.09857 -3.06997 D18 -0.96092 -0.00014 0.09141 -0.19209 -0.10067 -1.06159 D19 -0.88858 0.00199 0.13525 -0.19258 -0.05722 -0.94580 D20 1.21620 0.00249 0.12937 -0.17609 -0.04648 1.16972 D21 -3.05651 0.00208 0.12241 -0.17112 -0.04859 -3.10510 D22 3.14139 -0.00064 -0.02568 0.03300 0.00694 -3.13485 D23 0.03376 -0.00078 0.00712 -0.06636 -0.05886 -0.02510 D24 -3.09415 -0.00079 -0.07167 0.00263 -0.06913 3.11991 D25 1.06750 -0.00008 -0.06050 -0.00054 -0.06111 1.00639 D26 -0.98611 -0.00044 -0.06567 0.00696 -0.05879 -1.04491 D27 1.08684 0.00018 -0.05436 -0.00926 -0.06347 1.02336 D28 -1.03470 0.00089 -0.04319 -0.01242 -0.05545 -1.09015 D29 -3.08831 0.00053 -0.04836 -0.00493 -0.05314 -3.14145 D30 -0.94046 -0.00095 -0.06231 -0.01762 -0.08000 -1.02046 D31 -3.06199 -0.00023 -0.05114 -0.02078 -0.07198 -3.13397 D32 1.16758 -0.00060 -0.05631 -0.01328 -0.06967 1.09791 D33 3.10388 0.00048 0.08308 -0.01352 0.06954 -3.10976 D34 0.97905 -0.00142 0.05861 -0.01482 0.04389 1.02294 D35 -1.04665 0.00138 0.09037 -0.00692 0.08338 -0.96327 D36 -1.05096 0.00084 0.07903 -0.00476 0.07426 -0.97670 D37 3.10739 -0.00106 0.05456 -0.00606 0.04861 -3.12719 D38 1.08169 0.00174 0.08633 0.00185 0.08810 1.16978 D39 0.97044 0.00020 0.07289 -0.00987 0.06300 1.03344 D40 -1.15440 -0.00170 0.04842 -0.01117 0.03735 -1.11705 D41 3.10309 0.00110 0.08018 -0.00326 0.07683 -3.10326 D42 -3.06053 -0.00036 -0.01053 -0.01542 -0.02598 -3.08651 D43 -0.96635 -0.00115 -0.00755 -0.01216 -0.01995 -0.98629 D44 1.11154 0.00069 -0.00406 -0.02056 -0.02436 1.08718 D45 -3.13223 0.00034 0.00626 0.00679 0.01319 -3.11904 D46 0.01309 0.00010 0.00260 0.00148 0.00395 0.01704 D47 0.04753 -0.00044 -0.00528 -0.01386 -0.01907 0.02846 D48 -3.08044 0.00026 0.00270 0.01053 0.01329 -3.06714 D49 -3.09748 -0.00021 -0.00175 -0.00895 -0.01077 -3.10825 D50 0.05774 0.00049 0.00623 0.01544 0.02159 0.07933 D51 -3.06035 -0.00015 -0.00273 -0.00412 -0.00686 -3.06721 D52 0.07865 -0.00038 -0.00482 -0.01038 -0.01521 0.06344 D53 0.08488 -0.00039 -0.00646 -0.00932 -0.01577 0.06911 D54 -3.05930 -0.00063 -0.00854 -0.01558 -0.02412 -3.08342 Item Value Threshold Converged? Maximum Force 0.041811 0.002500 NO RMS Force 0.007897 0.001667 NO Maximum Displacement 0.313118 0.010000 NO RMS Displacement 0.101191 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.479284 0.000000 3 C 2.379636 1.523003 0.000000 4 O 2.922718 2.408413 1.216371 0.000000 5 C 2.468349 1.530342 2.580143 3.713903 0.000000 6 C 3.850443 2.560412 3.147732 4.228956 1.530549 7 C 5.019386 3.925755 4.567070 5.701165 2.551774 8 N 6.248859 4.999908 5.433453 6.465228 3.812146 9 C 7.342565 6.175929 6.637607 7.701271 4.875649 10 N 8.543836 7.291762 7.638712 8.621108 6.096586 11 N 7.641133 6.667408 7.254952 8.399931 5.216781 12 O 3.311945 2.408106 1.334488 2.237966 2.746342 13 H 1.019465 2.043944 2.515905 2.600833 3.346676 14 H 1.018868 2.044690 3.274896 3.824042 2.679017 15 H 2.165014 1.104954 2.093958 2.618557 2.158013 16 H 2.662121 2.136752 3.491916 4.525776 1.100222 17 H 2.683484 2.151729 2.831319 4.017101 1.096144 18 H 4.155284 2.799702 3.485840 4.375947 2.170006 19 H 4.183783 2.820351 2.830675 3.854538 2.172498 20 H 5.122683 4.195755 4.693659 5.885524 2.762657 21 H 5.084271 4.176980 5.120112 6.247087 2.746775 22 H 8.605698 7.264889 7.509645 8.396243 6.225744 23 H 9.429776 8.218813 8.577008 9.580722 6.966945 24 H 8.613243 7.666950 8.254936 9.400498 6.205360 25 H 6.996007 6.161262 6.832436 8.017306 4.654574 26 H 4.003456 3.211499 1.838203 2.235348 3.712165 6 7 8 9 10 6 C 0.000000 7 C 1.531722 0.000000 8 N 2.440047 1.444010 0.000000 9 C 3.634791 2.333326 1.284653 0.000000 10 N 4.733068 3.611526 2.297646 1.375700 0.000000 11 N 4.282584 2.769831 2.376968 1.380533 2.316802 12 O 2.974806 4.156306 4.927474 6.040743 7.013280 13 H 4.592031 5.880060 7.027205 8.175367 9.323123 14 H 4.094039 5.113910 6.387245 7.422518 8.651257 15 H 2.755212 4.184685 5.073783 6.298481 7.308939 16 H 2.161952 2.784773 4.102408 5.044651 6.305043 17 H 2.173854 2.799987 4.138020 5.056947 6.337221 18 H 1.098240 2.145569 2.639829 3.875209 4.799420 19 H 1.096854 2.145338 2.665741 3.866807 4.815095 20 H 2.148557 1.109962 2.133139 2.669376 3.986223 21 H 2.157432 1.109338 2.125845 2.698406 3.991311 22 H 4.758425 3.910086 2.473607 2.039908 1.006094 23 H 5.659393 4.435174 3.222876 2.104497 1.005347 24 H 5.286896 3.774670 3.279811 2.106009 2.532181 25 H 3.979699 2.467006 2.637543 2.068393 3.239169 26 H 3.832777 4.989565 5.611675 6.706314 7.574947 11 12 13 14 15 11 N 0.000000 12 O 6.629604 0.000000 13 H 8.560979 3.657821 0.000000 14 H 7.635313 4.185438 1.636013 0.000000 15 H 6.931328 3.119942 2.423893 2.437149 0.000000 16 H 5.228513 3.824364 3.587469 2.436558 2.502181 17 H 5.199050 2.642688 3.619823 3.013956 3.060383 18 H 4.702684 3.609713 4.768094 4.287338 2.539535 19 H 4.652257 2.322827 4.807413 4.654463 3.096149 20 H 2.720035 4.058784 6.033897 5.297320 4.706698 21 H 2.801768 4.917060 5.991940 4.956509 4.361976 22 H 3.226460 6.930057 9.306322 8.762415 7.174044 23 H 2.536611 7.902326 10.239038 9.512978 8.270919 24 H 1.006678 7.599323 9.544633 8.578181 7.925202 25 H 1.005442 6.239988 7.955254 6.956558 6.532020 26 H 7.358344 0.972801 4.158449 4.945232 3.814153 16 17 18 19 20 16 H 0.000000 17 H 1.760447 0.000000 18 H 2.515768 3.082129 0.000000 19 H 3.076424 2.537432 1.760021 0.000000 20 H 3.103373 2.555013 3.051443 2.477999 0.000000 21 H 2.520000 3.076359 2.509252 3.056592 1.766852 22 H 6.513801 6.577156 4.666879 4.725780 4.429614 23 H 7.129640 7.135160 5.769207 5.751295 4.679440 24 H 6.171079 6.154528 5.671843 5.636770 3.679432 25 H 4.597878 4.519650 4.544546 4.452355 2.185557 26 H 4.785402 3.587685 4.386283 3.035394 4.867234 21 22 23 24 25 21 H 0.000000 22 H 4.397940 0.000000 23 H 4.721275 1.737392 0.000000 24 H 3.729053 3.532299 2.338921 0.000000 25 H 2.347066 4.075349 3.537654 1.720869 0.000000 26 H 5.817403 7.418507 8.454751 8.305795 7.026976 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.518406 1.557065 -0.027028 2 6 0 -2.500138 0.571056 -0.450344 3 6 0 -2.989736 -0.759255 0.106526 4 8 0 -3.992063 -1.313825 -0.302561 5 6 0 -1.112284 1.008622 0.023309 6 6 0 0.007541 0.056275 -0.402844 7 6 0 1.392930 0.524296 0.053035 8 7 0 2.406073 -0.391734 -0.415573 9 6 0 3.619192 -0.165422 -0.058561 10 7 0 4.620870 -0.996811 -0.503515 11 7 0 4.051455 0.865577 0.751416 12 8 0 -2.211353 -1.288044 1.052762 13 1 0 -4.426661 1.249470 -0.373101 14 1 0 -3.315952 2.445667 -0.482540 15 1 0 -2.473360 0.420414 -1.544653 16 1 0 -0.920543 2.008862 -0.392915 17 1 0 -1.128636 1.121902 1.113461 18 1 0 0.022505 -0.046008 -1.496209 19 1 0 -0.167203 -0.947440 0.003493 20 1 0 1.374302 0.610751 1.159468 21 1 0 1.557266 1.555084 -0.322599 22 1 0 4.353080 -1.744579 -1.121056 23 1 0 5.579902 -0.914112 -0.213442 24 1 0 5.023168 1.036008 0.951733 25 1 0 3.375893 1.488414 1.159586 26 1 0 -2.651403 -2.121601 1.293344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2922666 0.3003452 0.2805319 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 709.1962987344 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.510091606 A.U. after 13 cycles Convg = 0.6341D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013335464 RMS 0.002445186 Step number 4 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.97D-01 RLast= 5.44D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00229 0.00233 0.00275 0.00741 0.01380 Eigenvalues --- 0.01787 0.02191 0.03210 0.03216 0.03223 Eigenvalues --- 0.03245 0.03283 0.03292 0.03383 0.03411 Eigenvalues --- 0.03973 0.04633 0.04672 0.04715 0.04725 Eigenvalues --- 0.04987 0.05039 0.06108 0.07159 0.08313 Eigenvalues --- 0.08415 0.11304 0.12191 0.12302 0.13843 Eigenvalues --- 0.15405 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16020 0.16193 0.17840 0.18186 0.21883 Eigenvalues --- 0.21958 0.22210 0.24075 0.25000 0.25031 Eigenvalues --- 0.25231 0.26809 0.27288 0.27903 0.28381 Eigenvalues --- 0.34209 0.34314 0.34352 0.34374 0.34380 Eigenvalues --- 0.34424 0.34705 0.35448 0.35820 0.43963 Eigenvalues --- 0.43990 0.45169 0.59183 0.61005 0.61097 Eigenvalues --- 0.61252 0.65859 0.72237 0.72566 0.75648 Eigenvalues --- 0.87856 0.981131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.467 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.87509 0.12491 Cosine: 0.995 > 0.970 Length: 1.005 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.15775936 RMS(Int)= 0.02219326 Iteration 2 RMS(Cart)= 0.06020731 RMS(Int)= 0.00081091 Iteration 3 RMS(Cart)= 0.00150084 RMS(Int)= 0.00018484 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00018484 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79544 -0.00155 0.00011 -0.00425 -0.00414 2.79130 R2 1.92651 0.00016 0.00014 -0.00021 -0.00007 1.92644 R3 1.92538 0.00046 0.00014 0.00023 0.00037 1.92575 R4 2.87806 0.00615 -0.00458 0.02653 0.02195 2.90001 R5 2.89193 0.00347 0.00189 0.00001 0.00190 2.89383 R6 2.08806 -0.00006 -0.00080 0.00307 0.00227 2.09033 R7 2.29861 -0.00257 0.00177 -0.00893 -0.00716 2.29145 R8 2.52182 0.01334 -0.00576 0.03062 0.02486 2.54668 R9 2.89232 0.00327 0.00195 -0.00140 0.00055 2.89287 R10 2.07912 0.00009 -0.00038 0.00157 0.00119 2.08031 R11 2.07141 0.00022 0.00000 -0.00001 -0.00001 2.07141 R12 2.89453 0.00085 0.00088 -0.00117 -0.00029 2.89424 R13 2.07537 0.00040 -0.00026 0.00152 0.00126 2.07663 R14 2.07275 -0.00311 -0.00047 -0.00273 -0.00320 2.06955 R15 2.72878 0.00366 -0.00339 0.01720 0.01381 2.74259 R16 2.09752 -0.00050 -0.00073 0.00144 0.00071 2.09823 R17 2.09634 -0.00040 -0.00081 0.00209 0.00129 2.09763 R18 2.42764 0.00377 0.00044 0.00205 0.00249 2.43013 R19 2.59970 0.00276 -0.00430 0.01787 0.01356 2.61326 R20 2.60883 0.00117 -0.00424 0.01613 0.01188 2.62071 R21 1.90124 0.00019 -0.00296 0.01062 0.00766 1.90890 R22 1.89983 -0.00041 -0.00270 0.00877 0.00606 1.90589 R23 1.90234 -0.00025 -0.00284 0.00946 0.00662 1.90896 R24 1.90001 -0.00032 -0.00286 0.00971 0.00684 1.90685 R25 1.83833 0.00467 -0.00432 0.01962 0.01530 1.85363 A1 1.89126 0.00018 -0.00055 0.00281 0.00226 1.89352 A2 1.89295 0.00103 -0.00080 0.00719 0.00639 1.89934 A3 1.86336 -0.00055 0.00002 -0.00226 -0.00225 1.86111 A4 1.82999 -0.00344 0.00202 -0.01287 -0.01092 1.81907 A5 1.92315 -0.00103 -0.00153 0.00302 0.00160 1.92475 A6 1.97247 0.00050 -0.00435 0.00171 -0.00259 1.96989 A7 2.01321 0.00649 0.00214 0.01661 0.01876 2.03197 A8 1.82433 -0.00029 0.00298 -0.00424 -0.00133 1.82300 A9 1.90025 -0.00202 -0.00138 -0.00427 -0.00552 1.89473 A10 2.14143 -0.00243 -0.00305 0.00733 0.00316 2.14460 A11 2.00189 0.00674 0.00488 -0.00114 0.00264 2.00453 A12 2.13940 -0.00419 -0.00183 -0.00380 -0.00674 2.13266 A13 1.98170 0.00796 0.00212 0.01237 0.01434 1.99604 A14 1.87644 -0.00242 0.00037 -0.01423 -0.01382 1.86261 A15 1.90058 -0.00304 -0.00024 0.00277 0.00222 1.90280 A16 1.91011 -0.00391 -0.00196 -0.01340 -0.01526 1.89485 A17 1.93064 -0.00028 -0.00049 0.01507 0.01442 1.94506 A18 1.85969 0.00124 0.00008 -0.00444 -0.00428 1.85540 A19 1.97008 -0.00004 -0.00028 0.00142 0.00114 1.97122 A20 1.92316 0.00001 -0.00075 0.00246 0.00171 1.92487 A21 1.92803 0.00059 0.00001 0.00278 0.00279 1.93081 A22 1.88855 -0.00030 0.00107 -0.00719 -0.00612 1.88244 A23 1.88961 -0.00035 -0.00050 0.00154 0.00103 1.89064 A24 1.86059 0.00007 0.00052 -0.00137 -0.00086 1.85974 A25 1.92215 0.00096 0.00073 -0.00030 0.00042 1.92257 A26 1.88105 0.00006 0.00040 0.00037 0.00078 1.88183 A27 1.89349 0.00011 0.00053 0.00079 0.00132 1.89481 A28 1.96565 -0.00080 -0.00225 0.00142 -0.00083 1.96482 A29 1.95587 -0.00064 -0.00155 0.00252 0.00097 1.95684 A30 1.84175 0.00032 0.00230 -0.00501 -0.00269 1.83905 A31 2.04948 0.00525 0.00835 -0.01795 -0.00960 2.03988 A32 2.08430 -0.00096 -0.00074 -0.00049 -0.00124 2.08306 A33 2.20222 0.00107 -0.00204 0.00965 0.00761 2.20982 A34 1.99666 -0.00011 0.00278 -0.00917 -0.00638 1.99028 A35 2.04192 0.00018 0.00230 -0.00727 -0.00507 2.03685 A36 2.15501 -0.00001 -0.00205 0.00662 0.00448 2.15949 A37 2.08535 -0.00022 -0.00018 -0.00055 -0.00084 2.08451 A38 2.14769 -0.00085 -0.00140 0.00085 -0.00056 2.14713 A39 2.08337 0.00089 0.00023 0.00358 0.00380 2.08718 A40 2.05207 -0.00004 0.00117 -0.00450 -0.00333 2.04874 A41 1.82455 0.00544 0.01241 -0.02421 -0.01181 1.81274 D1 -0.98582 0.00233 -0.00421 0.02125 0.01700 -0.96882 D2 3.12079 -0.00278 -0.00720 0.00750 0.00026 3.12105 D3 0.99057 0.00024 -0.00167 0.00962 0.00802 0.99859 D4 -3.00238 0.00234 -0.00354 0.01864 0.01507 -2.98731 D5 1.10423 -0.00277 -0.00652 0.00489 -0.00167 1.10256 D6 -1.02599 0.00025 -0.00100 0.00701 0.00609 -1.01990 D7 1.18575 -0.00196 -0.00183 -0.03096 -0.03282 1.15293 D8 -1.98772 0.00231 0.00345 0.05117 0.05472 -1.93300 D9 -2.97899 -0.00182 -0.00093 -0.02643 -0.02745 -3.00645 D10 0.13072 0.00245 0.00436 0.05570 0.06009 0.19081 D11 -0.89316 -0.00086 0.00079 -0.02527 -0.02455 -0.91771 D12 2.21655 0.00341 0.00607 0.05686 0.06299 2.27954 D13 -3.11819 0.00308 0.01175 0.28253 0.29433 -2.82385 D14 -1.00267 0.00150 0.01089 0.26349 0.27439 -0.72828 D15 1.00571 0.00013 0.01106 0.25221 0.26330 1.26901 D16 1.09770 0.00391 0.00881 0.28577 0.29458 1.39227 D17 -3.06997 0.00233 0.00794 0.26673 0.27463 -2.79534 D18 -1.06159 0.00096 0.00811 0.25546 0.26354 -0.79805 D19 -0.94580 0.00165 0.00461 0.28378 0.28841 -0.65739 D20 1.16972 0.00006 0.00375 0.26474 0.26846 1.43818 D21 -3.10510 -0.00130 0.00392 0.25347 0.25737 -2.84772 D22 -3.13485 -0.00236 -0.00056 -0.05297 -0.05329 3.09504 D23 -0.02510 0.00194 0.00474 0.02928 0.03378 0.00868 D24 3.11991 -0.00095 0.00557 -0.05677 -0.05127 3.06863 D25 1.00639 -0.00055 0.00492 -0.05028 -0.04543 0.96096 D26 -1.04491 -0.00101 0.00474 -0.05179 -0.04713 -1.09204 D27 1.02336 -0.00036 0.00511 -0.03731 -0.03222 0.99115 D28 -1.09015 0.00004 0.00447 -0.03082 -0.02637 -1.11652 D29 -3.14145 -0.00042 0.00428 -0.03233 -0.02807 3.11366 D30 -1.02046 0.00065 0.00645 -0.03268 -0.02614 -1.04660 D31 -3.13397 0.00105 0.00580 -0.02619 -0.02029 3.12892 D32 1.09791 0.00060 0.00561 -0.02770 -0.02199 1.07592 D33 -3.10976 0.00010 -0.00560 -0.00262 -0.00822 -3.11798 D34 1.02294 0.00045 -0.00354 -0.00443 -0.00797 1.01497 D35 -0.96327 -0.00001 -0.00672 0.00083 -0.00588 -0.96916 D36 -0.97670 -0.00012 -0.00598 -0.00364 -0.00963 -0.98633 D37 -3.12719 0.00023 -0.00392 -0.00545 -0.00937 -3.13656 D38 1.16978 -0.00023 -0.00710 -0.00019 -0.00728 1.16250 D39 1.03344 -0.00037 -0.00508 -0.00819 -0.01327 1.02017 D40 -1.11705 -0.00003 -0.00301 -0.01000 -0.01301 -1.13007 D41 -3.10326 -0.00049 -0.00619 -0.00474 -0.01092 -3.11419 D42 -3.08651 -0.00030 0.00209 -0.01887 -0.01677 -3.10328 D43 -0.98629 -0.00009 0.00161 -0.01765 -0.01604 -1.00233 D44 1.08718 -0.00067 0.00196 -0.02134 -0.01939 1.06779 D45 -3.11904 -0.00011 -0.00106 0.00217 0.00110 -3.11794 D46 0.01704 -0.00012 -0.00032 -0.00102 -0.00134 0.01570 D47 0.02846 -0.00047 0.00154 -0.01489 -0.01335 0.01511 D48 -3.06714 0.00062 -0.00107 0.01571 0.01464 -3.05251 D49 -3.10825 -0.00046 0.00087 -0.01211 -0.01124 -3.11949 D50 0.07933 0.00063 -0.00174 0.01849 0.01674 0.09608 D51 -3.06721 -0.00007 0.00055 -0.00345 -0.00290 -3.07011 D52 0.06344 -0.00036 0.00123 -0.01164 -0.01042 0.05302 D53 0.06911 -0.00008 0.00127 -0.00649 -0.00522 0.06390 D54 -3.08342 -0.00037 0.00194 -0.01468 -0.01274 -3.09616 Item Value Threshold Converged? Maximum Force 0.013335 0.002500 NO RMS Force 0.002445 0.001667 NO Maximum Displacement 1.079546 0.010000 NO RMS Displacement 0.213862 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.477094 0.000000 3 C 2.377159 1.534620 0.000000 4 O 2.904455 2.417779 1.212582 0.000000 5 C 2.468778 1.531349 2.606072 3.734566 0.000000 6 C 3.832758 2.573466 3.354286 4.412692 1.530839 7 C 4.992161 3.933841 4.741944 5.864955 2.552849 8 N 6.220992 5.017869 5.685959 6.714804 3.819987 9 C 7.308412 6.188727 6.873999 7.940011 4.877941 10 N 8.515236 7.317547 7.924545 8.918589 6.109231 11 N 7.612459 6.678599 7.438807 8.583632 5.220744 12 O 3.295039 2.430948 1.347643 2.242257 2.797292 13 H 1.019428 2.043566 2.502053 2.568585 3.348031 14 H 1.019063 2.047359 3.277857 3.808690 2.683879 15 H 2.162216 1.106154 2.103766 2.637064 2.155679 16 H 2.533890 2.127648 3.483090 4.519062 1.100851 17 H 2.811213 2.154247 2.754432 3.949397 1.096141 18 H 4.041301 2.798441 3.733260 4.609821 2.172003 19 H 4.264835 2.858931 3.115223 4.110346 2.173495 20 H 5.175015 4.214082 4.823434 6.007589 2.761110 21 H 4.981669 4.169953 5.245312 6.362777 2.752137 22 H 8.575604 7.293534 7.825828 8.729710 6.239707 23 H 9.406334 8.246610 8.855517 9.872867 6.981606 24 H 8.583776 7.680677 8.441629 9.589295 6.212991 25 H 6.976550 6.172234 6.975071 8.156337 4.660152 26 H 3.974392 3.233828 1.847088 2.229921 3.769543 6 7 8 9 10 6 C 0.000000 7 C 1.531566 0.000000 8 N 2.446185 1.451317 0.000000 9 C 3.637937 2.333984 1.285970 0.000000 10 N 4.746852 3.621120 2.304209 1.382877 0.000000 11 N 4.289453 2.775185 2.388368 1.386822 2.323322 12 O 3.371264 4.505676 5.426236 6.508221 7.563611 13 H 4.581461 5.859594 7.007044 8.149153 9.303490 14 H 3.986662 5.001590 6.235556 7.266506 8.478442 15 H 2.655991 4.112324 4.971282 6.203553 7.208142 16 H 2.151405 2.758316 4.089489 5.016691 6.290687 17 H 2.184473 2.825508 4.165217 5.084341 6.371176 18 H 1.098905 2.141356 2.643472 3.873168 4.810459 19 H 1.095160 2.144723 2.664613 3.871437 4.828225 20 H 2.149284 1.110335 2.139265 2.673393 3.996606 21 H 2.158785 1.110019 2.133453 2.691003 3.993800 22 H 4.772365 3.919916 2.476823 2.046507 1.010147 23 H 5.675663 4.447624 3.233321 2.116228 1.008555 24 H 5.297056 3.783686 3.292447 2.114386 2.535776 25 H 3.990391 2.477423 2.656992 2.079265 3.251667 26 H 4.259730 5.392579 6.208963 7.282207 8.265096 11 12 13 14 15 11 N 0.000000 12 O 6.988019 0.000000 13 H 8.538770 3.628517 0.000000 14 H 7.512659 4.183423 1.634768 0.000000 15 H 6.866371 3.161976 2.424936 2.436904 0.000000 16 H 5.190894 3.813597 3.493200 2.326293 2.599894 17 H 5.235976 2.486136 3.715395 3.197075 3.045398 18 H 4.699310 4.065801 4.668873 4.041425 2.435468 19 H 4.667839 2.893521 4.890095 4.635022 2.945033 20 H 2.733777 4.309256 6.085653 5.300722 4.641854 21 H 2.789179 5.172000 5.901322 4.776196 4.338120 22 H 3.236025 7.537693 9.285700 8.574221 7.059352 23 H 2.545892 8.433564 10.224246 9.349078 8.177944 24 H 1.010180 7.958319 9.521261 8.453270 7.865087 25 H 1.009063 6.512999 7.941044 6.868724 6.488688 26 H 7.803344 0.980899 4.109397 4.930238 3.858659 16 17 18 19 20 16 H 0.000000 17 H 1.758132 0.000000 18 H 2.515112 3.091036 0.000000 19 H 3.068872 2.543322 1.758634 0.000000 20 H 3.067482 2.580078 3.049493 2.483942 0.000000 21 H 2.495067 3.110386 2.502841 3.056951 1.765881 22 H 6.509952 6.605529 4.684114 4.731756 4.435820 23 H 7.114892 7.172478 5.782633 5.767719 4.692163 24 H 6.136170 6.196325 5.670848 5.655881 3.697047 25 H 4.554132 4.562984 4.541703 4.476875 2.210593 26 H 4.779306 3.443656 4.898387 3.645967 5.162505 21 22 23 24 25 21 H 0.000000 22 H 4.407799 0.000000 23 H 4.726363 1.743238 0.000000 24 H 3.721094 3.540216 2.344067 0.000000 25 H 2.330410 4.091063 3.551198 1.725217 0.000000 26 H 6.115564 8.184061 9.127544 8.757295 7.363980 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.379306 1.644595 -0.166025 2 6 0 -2.435972 0.543933 -0.449702 3 6 0 -3.151156 -0.709577 0.072107 4 8 0 -4.172924 -1.137681 -0.420916 5 6 0 -1.064843 0.849657 0.159863 6 6 0 0.084213 0.023621 -0.423920 7 6 0 1.452441 0.425772 0.134580 8 7 0 2.497690 -0.370946 -0.481062 9 6 0 3.700000 -0.168552 -0.072154 10 7 0 4.739142 -0.879621 -0.643919 11 7 0 4.099914 0.723154 0.911821 12 8 0 -2.594476 -1.264975 1.166539 13 1 0 -4.274874 1.422657 -0.599539 14 1 0 -3.039505 2.493192 -0.616480 15 1 0 -2.306308 0.357241 -1.532250 16 1 0 -0.863448 1.914832 -0.031745 17 1 0 -1.125188 0.738850 1.248718 18 1 0 0.119241 0.138237 -1.516270 19 1 0 -0.068262 -1.042805 -0.226782 20 1 0 1.418082 0.304734 1.237763 21 1 0 1.598960 1.512501 -0.037744 22 1 0 4.495209 -1.527069 -1.379925 23 1 0 5.694643 -0.828711 -0.325158 24 1 0 5.068688 0.882227 1.149807 25 1 0 3.405305 1.257200 1.412343 26 1 0 -3.193526 -2.011241 1.381920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3261921 0.2832475 0.2705533 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.1322584881 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.510755553 A.U. after 15 cycles Convg = 0.3790D-08 -V/T = 2.0094 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006594517 RMS 0.001482205 Step number 5 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.75D-01 RLast= 8.49D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00233 0.00416 0.00741 0.01400 Eigenvalues --- 0.01785 0.02426 0.03204 0.03216 0.03223 Eigenvalues --- 0.03245 0.03269 0.03293 0.03392 0.03670 Eigenvalues --- 0.03973 0.04568 0.04587 0.04711 0.04720 Eigenvalues --- 0.05004 0.05159 0.06098 0.07237 0.08347 Eigenvalues --- 0.08578 0.11311 0.12211 0.12505 0.13850 Eigenvalues --- 0.15813 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16015 0.16219 0.18250 0.18719 0.21906 Eigenvalues --- 0.21968 0.23197 0.24014 0.24989 0.25030 Eigenvalues --- 0.25480 0.26874 0.27277 0.27947 0.28510 Eigenvalues --- 0.34265 0.34339 0.34359 0.34374 0.34380 Eigenvalues --- 0.34440 0.34831 0.35543 0.36449 0.43964 Eigenvalues --- 0.43990 0.45227 0.60050 0.61014 0.61109 Eigenvalues --- 0.61301 0.65699 0.72187 0.72497 0.75559 Eigenvalues --- 0.86948 0.980991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.938 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.67376 0.32624 Cosine: 0.938 > 0.500 Length: 1.066 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.08050876 RMS(Int)= 0.00141495 Iteration 2 RMS(Cart)= 0.00294907 RMS(Int)= 0.00005996 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00005993 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005993 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79130 -0.00086 0.00135 -0.00239 -0.00104 2.79026 R2 1.92644 0.00007 0.00002 0.00020 0.00022 1.92666 R3 1.92575 0.00002 -0.00012 0.00029 0.00017 1.92592 R4 2.90001 -0.00278 -0.00716 -0.00025 -0.00741 2.89260 R5 2.89383 0.00078 -0.00062 0.00587 0.00525 2.89908 R6 2.09033 -0.00050 -0.00074 -0.00111 -0.00185 2.08848 R7 2.29145 0.00126 0.00234 0.00071 0.00305 2.29449 R8 2.54668 0.00365 -0.00811 0.00617 -0.00194 2.54474 R9 2.89287 0.00026 -0.00018 0.00459 0.00441 2.89728 R10 2.08031 -0.00020 -0.00039 -0.00032 -0.00071 2.07960 R11 2.07141 -0.00056 0.00000 -0.00077 -0.00077 2.07064 R12 2.89424 0.00045 0.00010 0.00184 0.00193 2.89617 R13 2.07663 -0.00033 -0.00041 -0.00026 -0.00067 2.07596 R14 2.06955 0.00126 0.00104 -0.00047 0.00057 2.07012 R15 2.74259 -0.00049 -0.00450 0.00141 -0.00310 2.73949 R16 2.09823 -0.00112 -0.00023 -0.00238 -0.00261 2.09562 R17 2.09763 -0.00115 -0.00042 -0.00245 -0.00287 2.09476 R18 2.43013 0.00110 -0.00081 0.00259 0.00178 2.43191 R19 2.61326 -0.00350 -0.00443 -0.00211 -0.00654 2.60672 R20 2.62071 -0.00467 -0.00388 -0.00382 -0.00770 2.61302 R21 1.90890 -0.00341 -0.00250 -0.00341 -0.00590 1.90300 R22 1.90589 -0.00341 -0.00198 -0.00356 -0.00554 1.90036 R23 1.90896 -0.00348 -0.00216 -0.00355 -0.00571 1.90326 R24 1.90685 -0.00362 -0.00223 -0.00385 -0.00608 1.90077 R25 1.85363 -0.00304 -0.00499 -0.00106 -0.00605 1.84758 A1 1.89352 0.00020 -0.00074 0.00132 0.00058 1.89410 A2 1.89934 -0.00021 -0.00208 0.00109 -0.00099 1.89834 A3 1.86111 0.00006 0.00074 -0.00027 0.00047 1.86157 A4 1.81907 0.00208 0.00356 0.00227 0.00584 1.82491 A5 1.92475 0.00052 -0.00052 0.00033 -0.00020 1.92456 A6 1.96989 -0.00092 0.00084 -0.00550 -0.00465 1.96524 A7 2.03197 -0.00328 -0.00612 0.00084 -0.00529 2.02668 A8 1.82300 0.00027 0.00043 0.00063 0.00108 1.82408 A9 1.89473 0.00121 0.00180 0.00108 0.00289 1.89762 A10 2.14460 -0.00017 -0.00103 -0.00485 -0.00553 2.13907 A11 2.00453 -0.00044 -0.00086 0.00580 0.00529 2.00983 A12 2.13266 0.00069 0.00220 -0.00181 0.00075 2.13341 A13 1.99604 -0.00205 -0.00468 0.00633 0.00167 1.99772 A14 1.86261 0.00085 0.00451 0.00146 0.00593 1.86854 A15 1.90280 0.00115 -0.00072 -0.00089 -0.00153 1.90127 A16 1.89485 0.00138 0.00498 0.00012 0.00504 1.89989 A17 1.94506 -0.00070 -0.00471 -0.00463 -0.00928 1.93578 A18 1.85540 -0.00046 0.00140 -0.00277 -0.00137 1.85403 A19 1.97122 0.00025 -0.00037 0.00057 0.00020 1.97142 A20 1.92487 -0.00053 -0.00056 -0.00235 -0.00291 1.92195 A21 1.93081 -0.00006 -0.00091 0.00117 0.00026 1.93107 A22 1.88244 0.00064 0.00200 0.00384 0.00584 1.88828 A23 1.89064 -0.00028 -0.00034 -0.00290 -0.00324 1.88741 A24 1.85974 -0.00002 0.00028 -0.00032 -0.00004 1.85970 A25 1.92257 0.00053 -0.00014 0.00128 0.00114 1.92372 A26 1.88183 0.00068 -0.00025 0.00454 0.00428 1.88611 A27 1.89481 -0.00030 -0.00043 -0.00063 -0.00107 1.89374 A28 1.96482 -0.00096 0.00027 -0.00637 -0.00610 1.95872 A29 1.95684 -0.00046 -0.00032 -0.00511 -0.00543 1.95141 A30 1.83905 0.00057 0.00088 0.00692 0.00778 1.84683 A31 2.03988 0.00659 0.00313 0.02391 0.02704 2.06693 A32 2.08306 -0.00080 0.00040 -0.00292 -0.00252 2.08054 A33 2.20982 -0.00008 -0.00248 0.00089 -0.00160 2.20823 A34 1.99028 0.00088 0.00208 0.00205 0.00413 1.99441 A35 2.03685 0.00073 0.00166 0.00240 0.00397 2.04082 A36 2.15949 -0.00074 -0.00146 -0.00332 -0.00486 2.15463 A37 2.08451 -0.00008 0.00027 -0.00151 -0.00132 2.08319 A38 2.14713 -0.00115 0.00018 -0.00583 -0.00565 2.14148 A39 2.08718 0.00072 -0.00124 0.00422 0.00297 2.09015 A40 2.04874 0.00043 0.00109 0.00148 0.00256 2.05130 A41 1.81274 0.00598 0.00385 0.03471 0.03857 1.85131 D1 -0.96882 -0.00109 -0.00555 0.00040 -0.00513 -0.97395 D2 3.12105 0.00127 -0.00009 -0.00224 -0.00233 3.11872 D3 0.99859 -0.00002 -0.00262 -0.00006 -0.00269 0.99590 D4 -2.98731 -0.00116 -0.00492 -0.00056 -0.00547 -2.99277 D5 1.10256 0.00120 0.00054 -0.00321 -0.00267 1.09990 D6 -1.01990 -0.00009 -0.00199 -0.00103 -0.00303 -1.02293 D7 1.15293 0.00027 0.01071 -0.01959 -0.00887 1.14406 D8 -1.93300 -0.00134 -0.01785 -0.00237 -0.02024 -1.95324 D9 -3.00645 0.00048 0.00896 -0.01699 -0.00801 -3.01446 D10 0.19081 -0.00113 -0.01960 0.00023 -0.01938 0.17143 D11 -0.91771 0.00029 0.00801 -0.01469 -0.00667 -0.92438 D12 2.27954 -0.00132 -0.02055 0.00253 -0.01804 2.26151 D13 -2.82385 -0.00128 -0.09602 -0.00663 -0.10267 -2.92652 D14 -0.72828 -0.00019 -0.08952 -0.00160 -0.09111 -0.81939 D15 1.26901 0.00026 -0.08590 -0.00450 -0.09040 1.17860 D16 1.39227 -0.00213 -0.09610 -0.01043 -0.10654 1.28573 D17 -2.79534 -0.00105 -0.08960 -0.00540 -0.09498 -2.89032 D18 -0.79805 -0.00059 -0.08598 -0.00830 -0.09427 -0.89233 D19 -0.65739 -0.00127 -0.09409 -0.01257 -0.10667 -0.76407 D20 1.43818 -0.00019 -0.08758 -0.00754 -0.09511 1.34307 D21 -2.84772 0.00026 -0.08397 -0.01044 -0.09441 -2.94213 D22 3.09504 0.00085 0.01739 -0.00857 0.00876 3.10380 D23 0.00868 -0.00071 -0.01102 0.00863 -0.00234 0.00634 D24 3.06863 0.00088 0.01673 0.02664 0.04339 3.11203 D25 0.96096 0.00026 0.01482 0.02301 0.03785 0.99882 D26 -1.09204 0.00065 0.01538 0.02414 0.03954 -1.05250 D27 0.99115 0.00012 0.01051 0.02068 0.03118 1.02233 D28 -1.11652 -0.00049 0.00860 0.01704 0.02564 -1.09088 D29 3.11366 -0.00010 0.00916 0.01817 0.02733 3.14099 D30 -1.04660 0.00025 0.00853 0.02663 0.03514 -1.01146 D31 3.12892 -0.00037 0.00662 0.02300 0.02959 -3.12467 D32 1.07592 0.00002 0.00717 0.02413 0.03128 1.10720 D33 -3.11798 -0.00001 0.00268 -0.00081 0.00188 -3.11611 D34 1.01497 0.00041 0.00260 0.00331 0.00591 1.02088 D35 -0.96916 -0.00044 0.00192 -0.00675 -0.00483 -0.97399 D36 -0.98633 -0.00006 0.00314 -0.00072 0.00243 -0.98390 D37 -3.13656 0.00036 0.00306 0.00340 0.00646 -3.13010 D38 1.16250 -0.00050 0.00238 -0.00666 -0.00428 1.15822 D39 1.02017 0.00010 0.00433 -0.00059 0.00374 1.02391 D40 -1.13007 0.00052 0.00425 0.00353 0.00777 -1.12229 D41 -3.11419 -0.00033 0.00356 -0.00653 -0.00297 -3.11716 D42 -3.10328 -0.00048 0.00547 -0.01396 -0.00849 -3.11177 D43 -1.00233 0.00011 0.00523 -0.01155 -0.00632 -1.00865 D44 1.06779 -0.00015 0.00633 -0.01061 -0.00428 1.06351 D45 -3.11794 0.00007 -0.00036 0.00057 0.00021 -3.11773 D46 0.01570 0.00017 0.00044 0.00237 0.00280 0.01851 D47 0.01511 -0.00057 0.00435 -0.01553 -0.01117 0.00394 D48 -3.05251 0.00086 -0.00478 0.02281 0.01803 -3.03448 D49 -3.11949 -0.00065 0.00367 -0.01711 -0.01343 -3.13293 D50 0.09608 0.00078 -0.00546 0.02123 0.01576 0.11184 D51 -3.07011 0.00002 0.00094 -0.00023 0.00071 -3.06939 D52 0.05302 -0.00029 0.00340 -0.00930 -0.00590 0.04712 D53 0.06390 0.00010 0.00170 0.00147 0.00317 0.06707 D54 -3.09616 -0.00021 0.00416 -0.00760 -0.00344 -3.09960 Item Value Threshold Converged? Maximum Force 0.006595 0.002500 NO RMS Force 0.001482 0.001667 YES Maximum Displacement 0.412185 0.010000 NO RMS Displacement 0.080525 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.476544 0.000000 3 C 2.378985 1.530700 0.000000 4 O 2.899780 2.412007 1.214194 0.000000 5 C 2.470461 1.534126 2.600824 3.730713 0.000000 6 C 3.850723 2.579151 3.292360 4.365636 1.533173 7 C 5.014217 3.941142 4.682455 5.817104 2.555814 8 N 6.247873 5.025212 5.604702 6.646500 3.822109 9 C 7.351880 6.209114 6.806474 7.880837 4.897710 10 N 8.543574 7.317473 7.823291 8.822825 6.112462 11 N 7.677129 6.720705 7.408014 8.558710 5.262598 12 O 3.309137 2.430792 1.346618 2.243194 2.791853 13 H 1.019545 2.043574 2.508968 2.567516 3.350408 14 H 1.019152 2.046245 3.278190 3.805041 2.683010 15 H 2.157731 1.105176 2.100540 2.632475 2.159533 16 H 2.577882 2.134278 3.493140 4.525817 1.100474 17 H 2.767869 2.155255 2.783362 3.972566 1.095735 18 H 4.098572 2.817489 3.673553 4.566342 2.171672 19 H 4.245252 2.847541 3.017505 4.030049 2.175965 20 H 5.167626 4.213784 4.768395 5.959254 2.769770 21 H 5.036156 4.189413 5.211170 6.339171 2.755336 22 H 8.589068 7.276941 7.697405 8.606676 6.227462 23 H 9.437818 8.248398 8.754801 9.775488 6.988439 24 H 8.652192 7.722030 8.408881 9.560700 6.254873 25 H 7.054579 6.232428 6.977471 8.164128 4.719099 26 H 4.005846 3.247668 1.870361 2.266639 3.764466 6 7 8 9 10 6 C 0.000000 7 C 1.532589 0.000000 8 N 2.446682 1.449677 0.000000 9 C 3.649840 2.352415 1.286911 0.000000 10 N 4.740530 3.628671 2.300295 1.379419 0.000000 11 N 4.316653 2.804779 2.384572 1.382749 2.320103 12 O 3.249470 4.382862 5.256239 6.356909 7.369010 13 H 4.598494 5.880704 7.033688 8.190271 9.327730 14 H 4.035623 5.058757 6.310241 7.358496 8.563885 15 H 2.702446 4.155800 5.028754 6.265973 7.253831 16 H 2.156905 2.779646 4.104358 5.055252 6.312769 17 H 2.179569 2.804756 4.148539 5.085771 6.361782 18 H 1.098551 2.146347 2.648677 3.882013 4.798354 19 H 1.095462 2.143434 2.664709 3.878819 4.815679 20 H 2.152382 1.108956 2.132505 2.693574 4.009345 21 H 2.157757 1.108501 2.127039 2.707289 4.003488 22 H 4.753187 3.918195 2.473763 2.043323 1.007022 23 H 5.670073 4.456201 3.225264 2.107930 1.005625 24 H 5.320077 3.810149 3.284372 2.104994 2.528254 25 H 4.031950 2.513573 2.653118 2.074683 3.245846 26 H 4.129524 5.245937 6.001203 7.084132 8.013507 11 12 13 14 15 11 N 0.000000 12 O 6.891132 0.000000 13 H 8.600654 3.646210 0.000000 14 H 7.617333 4.193228 1.635218 0.000000 15 H 6.937974 3.155423 2.419563 2.432198 0.000000 16 H 5.258427 3.835998 3.526449 2.359483 2.568476 17 H 5.256603 2.549026 3.684365 3.135051 3.055175 18 H 4.720629 3.940205 4.725817 4.140428 2.492854 19 H 4.688332 2.707948 4.869449 4.650671 2.997616 20 H 2.773223 4.204155 6.077080 5.319465 4.678234 21 H 2.822184 5.090175 5.954379 4.863335 4.372518 22 H 3.230648 7.306003 9.294947 8.650710 7.095530 23 H 2.539983 8.240620 10.250707 9.439120 8.223610 24 H 1.007161 7.860765 9.586096 8.563241 7.932827 25 H 1.005846 6.464207 8.016982 6.976468 6.570359 26 H 7.661643 0.977695 4.152690 4.956799 3.870171 16 17 18 19 20 16 H 0.000000 17 H 1.756600 0.000000 18 H 2.508908 3.085931 0.000000 19 H 3.073488 2.549195 1.758569 0.000000 20 H 3.101722 2.564588 3.054024 2.482139 0.000000 21 H 2.519804 3.084587 2.505071 3.054396 1.768792 22 H 6.514444 6.582714 4.661763 4.704444 4.434941 23 H 7.145327 7.165316 5.771445 5.752548 4.706355 24 H 6.206020 6.219655 5.685643 5.671330 3.737141 25 H 4.640235 4.598129 4.576593 4.512041 2.260782 26 H 4.803830 3.496643 4.764771 3.446119 5.027677 21 22 23 24 25 21 H 0.000000 22 H 4.409924 0.000000 23 H 4.741777 1.737339 0.000000 24 H 3.753906 3.530002 2.336200 0.000000 25 H 2.369368 4.083648 3.541985 1.721225 0.000000 26 H 6.015564 7.892047 8.872547 8.610991 7.277059 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.449220 1.609194 -0.117042 2 6 0 -2.470057 0.555937 -0.451812 3 6 0 -3.096023 -0.735016 0.081713 4 8 0 -4.121794 -1.199960 -0.372036 5 6 0 -1.088119 0.917842 0.107485 6 6 0 0.059601 0.053672 -0.427835 7 6 0 1.428290 0.470978 0.121143 8 7 0 2.470977 -0.359988 -0.447945 9 6 0 3.684974 -0.165906 -0.067568 10 7 0 4.693364 -0.928184 -0.619724 11 7 0 4.117332 0.759427 0.864538 12 8 0 -2.456218 -1.291637 1.127754 13 1 0 -4.350531 1.353123 -0.518961 14 1 0 -3.164104 2.477352 -0.568352 15 1 0 -2.379874 0.390513 -1.540810 16 1 0 -0.896810 1.968201 -0.159330 17 1 0 -1.126996 0.882115 1.201947 18 1 0 0.097379 0.112546 -1.524156 19 1 0 -0.101399 -1.000524 -0.177260 20 1 0 1.391608 0.399303 1.227172 21 1 0 1.586506 1.544151 -0.106980 22 1 0 4.423798 -1.610290 -1.309767 23 1 0 5.648681 -0.893668 -0.307538 24 1 0 5.091338 0.904570 1.075769 25 1 0 3.446593 1.334263 1.345578 26 1 0 -2.981261 -2.077061 1.379401 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3032524 0.2874860 0.2725601 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 703.2987984592 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.511693717 A.U. after 13 cycles Convg = 0.3569D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002536737 RMS 0.000615626 Step number 6 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 3.19D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00232 0.00233 0.00378 0.00741 0.01336 Eigenvalues --- 0.01756 0.02352 0.02818 0.03217 0.03220 Eigenvalues --- 0.03234 0.03248 0.03293 0.03389 0.03544 Eigenvalues --- 0.03973 0.04580 0.04588 0.04717 0.04723 Eigenvalues --- 0.05014 0.05144 0.06050 0.07229 0.08337 Eigenvalues --- 0.08607 0.11319 0.12263 0.12532 0.13845 Eigenvalues --- 0.15878 0.15997 0.16000 0.16002 0.16006 Eigenvalues --- 0.16023 0.17113 0.18186 0.18382 0.21905 Eigenvalues --- 0.22036 0.22838 0.24258 0.25028 0.25238 Eigenvalues --- 0.25842 0.26906 0.27383 0.27949 0.32088 Eigenvalues --- 0.34248 0.34329 0.34345 0.34374 0.34380 Eigenvalues --- 0.34495 0.34772 0.35464 0.36418 0.43965 Eigenvalues --- 0.43993 0.45133 0.59994 0.61013 0.61134 Eigenvalues --- 0.61318 0.65257 0.72269 0.73280 0.75841 Eigenvalues --- 0.83102 0.982241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.89127 -0.01175 0.15557 -0.13475 0.11278 DIIS coeff's: -0.01312 Cosine: 0.846 > 0.620 Length: 0.875 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.03024503 RMS(Int)= 0.00027765 Iteration 2 RMS(Cart)= 0.00041942 RMS(Int)= 0.00006920 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006920 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79026 -0.00076 0.00032 -0.00261 -0.00229 2.78797 R2 1.92666 -0.00009 0.00000 -0.00016 -0.00016 1.92651 R3 1.92592 -0.00004 -0.00004 0.00003 -0.00001 1.92591 R4 2.89260 -0.00113 -0.00174 0.00031 -0.00143 2.89117 R5 2.89908 -0.00130 -0.00077 -0.00175 -0.00252 2.89656 R6 2.08848 0.00003 -0.00002 -0.00011 -0.00013 2.08835 R7 2.29449 -0.00093 0.00082 -0.00165 -0.00083 2.29367 R8 2.54474 0.00254 -0.00186 0.00622 0.00436 2.54910 R9 2.89728 -0.00065 -0.00075 0.00057 -0.00018 2.89710 R10 2.07960 0.00000 -0.00007 0.00007 -0.00001 2.07959 R11 2.07064 0.00007 0.00000 0.00031 0.00031 2.07095 R12 2.89617 -0.00033 -0.00006 -0.00064 -0.00070 2.89547 R13 2.07596 -0.00010 -0.00011 -0.00006 -0.00016 2.07580 R14 2.07012 0.00050 0.00050 -0.00033 0.00018 2.07030 R15 2.73949 -0.00069 -0.00126 0.00065 -0.00061 2.73888 R16 2.09562 -0.00045 0.00016 -0.00169 -0.00153 2.09410 R17 2.09476 -0.00015 0.00017 -0.00094 -0.00076 2.09400 R18 2.43191 -0.00189 0.00001 -0.00194 -0.00193 2.42998 R19 2.60672 -0.00043 -0.00016 -0.00020 -0.00036 2.60637 R20 2.61302 -0.00110 0.00005 -0.00160 -0.00155 2.61147 R21 1.90300 -0.00066 0.00023 -0.00145 -0.00122 1.90178 R22 1.90036 -0.00055 0.00031 -0.00136 -0.00105 1.89930 R23 1.90326 -0.00061 0.00028 -0.00140 -0.00112 1.90214 R24 1.90077 -0.00058 0.00033 -0.00154 -0.00120 1.89957 R25 1.84758 -0.00123 -0.00040 -0.00070 -0.00110 1.84647 A1 1.89410 -0.00008 -0.00033 0.00013 -0.00020 1.89391 A2 1.89834 -0.00007 -0.00051 0.00078 0.00026 1.89861 A3 1.86157 0.00010 0.00014 0.00041 0.00055 1.86213 A4 1.82491 0.00098 0.00147 0.00164 0.00309 1.82800 A5 1.92456 0.00008 -0.00001 -0.00060 -0.00052 1.92403 A6 1.96524 -0.00017 -0.00064 0.00124 0.00069 1.96592 A7 2.02668 -0.00146 -0.00217 -0.00148 -0.00364 2.02304 A8 1.82408 0.00014 0.00098 -0.00055 0.00038 1.82445 A9 1.89762 0.00040 0.00012 -0.00013 0.00012 1.89774 A10 2.13907 0.00061 -0.00020 0.00070 0.00063 2.13970 A11 2.00983 -0.00185 -0.00063 -0.00314 -0.00363 2.00619 A12 2.13341 0.00128 0.00093 0.00237 0.00343 2.13684 A13 1.99772 -0.00159 -0.00257 0.00040 -0.00216 1.99555 A14 1.86854 0.00046 0.00206 -0.00164 0.00042 1.86896 A15 1.90127 0.00046 -0.00028 -0.00090 -0.00116 1.90011 A16 1.89989 0.00069 0.00178 -0.00024 0.00155 1.90144 A17 1.93578 0.00027 -0.00137 0.00161 0.00026 1.93604 A18 1.85403 -0.00019 0.00069 0.00069 0.00139 1.85542 A19 1.97142 -0.00012 0.00004 -0.00095 -0.00091 1.97051 A20 1.92195 0.00014 0.00026 0.00027 0.00053 1.92249 A21 1.93107 -0.00025 -0.00104 -0.00035 -0.00138 1.92968 A22 1.88828 -0.00001 0.00042 -0.00024 0.00018 1.88845 A23 1.88741 0.00025 0.00034 0.00051 0.00086 1.88827 A24 1.85970 0.00001 -0.00001 0.00087 0.00086 1.86056 A25 1.92372 -0.00048 -0.00014 -0.00195 -0.00210 1.92162 A26 1.88611 0.00028 -0.00029 0.00215 0.00186 1.88797 A27 1.89374 0.00020 0.00029 0.00136 0.00165 1.89540 A28 1.95872 -0.00008 -0.00021 -0.00271 -0.00292 1.95581 A29 1.95141 0.00012 0.00026 -0.00090 -0.00064 1.95078 A30 1.84683 -0.00000 0.00005 0.00244 0.00252 1.84935 A31 2.06693 -0.00137 -0.00090 0.00023 -0.00067 2.06626 A32 2.08054 0.00022 0.00007 0.00040 0.00047 2.08101 A33 2.20823 -0.00082 -0.00116 -0.00137 -0.00253 2.20570 A34 1.99441 0.00060 0.00109 0.00096 0.00205 1.99646 A35 2.04082 0.00001 0.00062 -0.00167 -0.00144 2.03939 A36 2.15463 -0.00020 -0.00029 -0.00244 -0.00312 2.15150 A37 2.08319 0.00004 0.00007 -0.00131 -0.00163 2.08156 A38 2.14148 -0.00009 0.00024 -0.00169 -0.00148 2.14000 A39 2.09015 -0.00004 -0.00034 0.00064 0.00026 2.09041 A40 2.05130 0.00012 0.00013 0.00069 0.00078 2.05209 A41 1.85131 -0.00091 -0.00078 0.00217 0.00140 1.85270 D1 -0.97395 -0.00054 -0.00174 0.00089 -0.00089 -0.97484 D2 3.11872 0.00056 -0.00007 0.00199 0.00187 3.12059 D3 0.99590 0.00010 -0.00021 0.00174 0.00161 0.99750 D4 -2.99277 -0.00058 -0.00147 -0.00008 -0.00158 -2.99435 D5 1.09990 0.00052 0.00021 0.00102 0.00118 1.10107 D6 -1.02293 0.00006 0.00007 0.00077 0.00092 -1.02201 D7 1.14406 0.00028 0.00614 -0.01388 -0.00775 1.13631 D8 -1.95324 -0.00062 -0.00840 -0.01208 -0.02049 -1.97374 D9 -3.01446 0.00023 0.00598 -0.01434 -0.00836 -3.02281 D10 0.17143 -0.00068 -0.00855 -0.01254 -0.02110 0.15033 D11 -0.92438 -0.00002 0.00570 -0.01575 -0.01003 -0.93441 D12 2.26151 -0.00092 -0.00884 -0.01395 -0.02278 2.23872 D13 -2.92652 -0.00039 -0.03705 0.00618 -0.03087 -2.95740 D14 -0.81939 -0.00019 -0.03493 0.00496 -0.02997 -0.84936 D15 1.17860 0.00005 -0.03319 0.00447 -0.02871 1.14989 D16 1.28573 -0.00073 -0.03752 0.00550 -0.03201 1.25372 D17 -2.89032 -0.00053 -0.03540 0.00429 -0.03111 -2.92143 D18 -0.89233 -0.00029 -0.03365 0.00380 -0.02985 -0.92218 D19 -0.76407 -0.00028 -0.03751 0.00724 -0.03027 -0.79434 D20 1.34307 -0.00007 -0.03539 0.00603 -0.02937 1.31369 D21 -2.94213 0.00017 -0.03365 0.00554 -0.02811 -2.97024 D22 3.10380 0.00048 0.00799 -0.00067 0.00729 3.11109 D23 0.00634 -0.00040 -0.00655 0.00117 -0.00535 0.00099 D24 3.11203 0.00013 0.00564 -0.00294 0.00271 3.11474 D25 0.99882 0.00014 0.00489 -0.00217 0.00272 1.00154 D26 -1.05250 0.00020 0.00536 -0.00319 0.00218 -1.05032 D27 1.02233 0.00009 0.00341 -0.00094 0.00247 1.02480 D28 -1.09088 0.00009 0.00267 -0.00017 0.00249 -1.08839 D29 3.14099 0.00015 0.00314 -0.00119 0.00195 -3.14025 D30 -1.01146 -0.00025 0.00226 -0.00255 -0.00028 -1.01174 D31 -3.12467 -0.00025 0.00152 -0.00178 -0.00027 -3.12494 D32 1.10720 -0.00019 0.00199 -0.00280 -0.00081 1.10639 D33 -3.11611 -0.00017 -0.00445 0.00013 -0.00432 -3.12043 D34 1.02088 0.00004 -0.00392 0.00332 -0.00060 1.02027 D35 -0.97399 -0.00020 -0.00403 -0.00133 -0.00536 -0.97935 D36 -0.98390 -0.00009 -0.00379 -0.00032 -0.00411 -0.98801 D37 -3.13010 0.00013 -0.00326 0.00287 -0.00040 -3.13049 D38 1.15822 -0.00012 -0.00337 -0.00179 -0.00516 1.15306 D39 1.02391 0.00005 -0.00341 0.00084 -0.00257 1.02134 D40 -1.12229 0.00026 -0.00287 0.00402 0.00115 -1.12115 D41 -3.11716 0.00002 -0.00299 -0.00063 -0.00361 -3.12077 D42 -3.11177 -0.00015 0.00298 -0.01393 -0.01095 -3.12272 D43 -1.00865 -0.00018 0.00239 -0.01437 -0.01198 -1.02063 D44 1.06351 -0.00016 0.00255 -0.01372 -0.01118 1.05232 D45 -3.11773 0.00021 -0.00024 0.00600 0.00575 -3.11198 D46 0.01851 0.00012 -0.00024 0.00378 0.00355 0.02206 D47 0.00394 -0.00074 0.00261 -0.02629 -0.02366 -0.01972 D48 -3.03448 0.00097 -0.00350 0.03509 0.03156 -3.00291 D49 -3.13293 -0.00066 0.00259 -0.02433 -0.02170 3.12855 D50 0.11184 0.00104 -0.00351 0.03705 0.03352 0.14536 D51 -3.06939 0.00020 0.00027 0.00560 0.00587 -3.06352 D52 0.04712 -0.00028 0.00177 -0.01182 -0.01005 0.03708 D53 0.06707 0.00012 0.00029 0.00348 0.00377 0.07084 D54 -3.09960 -0.00036 0.00178 -0.01394 -0.01215 -3.11176 Item Value Threshold Converged? Maximum Force 0.002537 0.002500 NO RMS Force 0.000616 0.001667 YES Maximum Displacement 0.164039 0.010000 NO RMS Displacement 0.030311 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.475330 0.000000 3 C 2.380265 1.529941 0.000000 4 O 2.898627 2.411361 1.213757 0.000000 5 C 2.467923 1.532793 2.596096 3.726845 0.000000 6 C 3.850243 2.576154 3.266945 4.346283 1.533079 7 C 5.013434 3.937863 4.660739 5.799274 2.554658 8 N 6.247093 5.020002 5.571359 6.617915 3.819826 9 C 7.350023 6.203335 6.776989 7.854858 4.894742 10 N 8.542148 7.311273 7.789008 8.792107 6.109385 11 N 7.671113 6.712477 7.385290 8.538167 5.256514 12 O 3.319902 2.429238 1.348925 2.246985 2.779907 13 H 1.019463 2.042308 2.511237 2.567404 3.347878 14 H 1.019148 2.045355 3.279077 3.805018 2.681288 15 H 2.157086 1.105106 2.100131 2.635708 2.158407 16 H 2.588305 2.133436 3.492756 4.525089 1.100471 17 H 2.750788 2.153349 2.788713 3.974395 1.095898 18 H 4.108567 2.815838 3.643579 4.543272 2.171914 19 H 4.234478 2.842175 2.982686 4.002842 2.174952 20 H 5.159596 4.211202 4.754231 5.946953 2.769490 21 H 5.046656 4.190173 5.197771 6.328498 2.757701 22 H 8.587948 7.269441 7.652803 8.566225 6.223360 23 H 9.433908 8.239655 8.716394 9.740304 6.982697 24 H 8.644924 7.712613 8.386750 9.540422 6.247578 25 H 7.045818 6.223161 6.961218 8.149084 4.711532 26 H 4.018172 3.246962 1.872879 2.273307 3.752477 6 7 8 9 10 6 C 0.000000 7 C 1.532217 0.000000 8 N 2.444322 1.449354 0.000000 9 C 3.646806 2.350810 1.285892 0.000000 10 N 4.737405 3.627264 2.299576 1.379231 0.000000 11 N 4.310974 2.799431 2.381413 1.381930 2.320793 12 O 3.190770 4.330304 5.179618 6.289093 7.291018 13 H 4.597260 5.879334 7.031988 8.187549 9.325327 14 H 4.045856 5.067434 6.324347 7.369223 8.577566 15 H 2.710245 4.159558 5.035385 6.268843 7.258338 16 H 2.157966 2.780845 4.105761 5.054016 6.311213 17 H 2.179795 2.803871 4.145639 5.084397 6.360292 18 H 1.098465 2.146090 2.647865 3.877233 4.793277 19 H 1.095555 2.143817 2.661593 3.878057 4.814975 20 H 2.152857 1.108148 2.129558 2.693456 4.009146 21 H 2.158368 1.108096 2.125995 2.700794 3.996690 22 H 4.748815 3.916101 2.471989 2.041769 1.006378 23 H 5.664228 4.451941 3.221724 2.105574 1.005068 24 H 5.313365 3.803858 3.280463 2.102927 2.528206 25 H 4.025063 2.506384 2.648960 2.073572 3.245871 26 H 4.069037 5.187877 5.913250 7.004258 7.919732 11 12 13 14 15 11 N 0.000000 12 O 6.841640 0.000000 13 H 8.594070 3.659504 0.000000 14 H 7.618477 4.200449 1.635485 0.000000 15 H 6.933507 3.147586 2.419342 2.431525 0.000000 16 H 5.251940 3.833584 3.533579 2.368456 2.555468 17 H 5.254198 2.562101 3.670288 3.113721 3.055577 18 H 4.711324 3.875003 4.734216 4.165832 2.500054 19 H 4.687333 2.624708 4.858488 4.652010 3.012599 20 H 2.773037 4.167014 6.069399 5.316364 4.683283 21 H 2.808874 5.053977 5.963309 4.881957 4.371676 22 H 3.229761 7.208445 9.292718 8.669948 7.104010 23 H 2.540391 8.157568 10.245879 9.451616 8.226724 24 H 1.006567 7.813785 9.578278 8.561928 7.925822 25 H 1.005209 6.430770 8.007885 6.970026 6.561176 26 H 7.603371 0.977112 4.169369 4.966128 3.864528 16 17 18 19 20 16 H 0.000000 17 H 1.757641 0.000000 18 H 2.509620 3.086338 0.000000 19 H 3.073629 2.547995 1.759138 0.000000 20 H 3.103385 2.564727 3.054046 2.483312 0.000000 21 H 2.524934 3.088351 2.503968 3.055199 1.769507 22 H 6.515750 6.576432 4.660724 4.697025 4.428388 23 H 7.143658 7.158946 5.766649 5.746124 4.699691 24 H 6.196804 6.217340 5.673814 5.670820 3.737459 25 H 4.629868 4.596616 4.564234 4.511938 2.263767 26 H 4.801467 3.506972 4.695384 3.360029 4.985090 21 22 23 24 25 21 H 0.000000 22 H 4.408294 0.000000 23 H 4.736040 1.735472 0.000000 24 H 3.737664 3.529340 2.338629 0.000000 25 H 2.350638 4.081588 3.541614 1.720582 0.000000 26 H 5.974856 7.774412 8.772028 8.555177 7.238180 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.461352 1.601757 -0.103477 2 6 0 -2.475749 0.560535 -0.451388 3 6 0 -3.078032 -0.739939 0.084095 4 8 0 -4.106524 -1.213067 -0.353582 5 6 0 -1.093873 0.934178 0.096576 6 6 0 0.050126 0.054928 -0.421611 7 6 0 1.420041 0.480200 0.117061 8 7 0 2.457091 -0.370663 -0.431742 9 6 0 3.672902 -0.165699 -0.066625 10 7 0 4.677811 -0.942040 -0.604891 11 7 0 4.108556 0.787399 0.834230 12 8 0 -2.400469 -1.302285 1.105992 13 1 0 -4.363996 1.337380 -0.496724 14 1 0 -3.189842 2.474410 -0.554500 15 1 0 -2.393634 0.399830 -1.541658 16 1 0 -0.902158 1.978033 -0.194369 17 1 0 -1.131736 0.921973 1.191752 18 1 0 0.087022 0.089825 -1.518901 19 1 0 -0.115086 -0.992737 -0.147123 20 1 0 1.385883 0.433712 1.223707 21 1 0 1.584875 1.545823 -0.138191 22 1 0 4.400359 -1.656321 -1.257286 23 1 0 5.628946 -0.914889 -0.281214 24 1 0 5.083481 0.942718 1.030634 25 1 0 3.440752 1.380850 1.294989 26 1 0 -2.906146 -2.098176 1.362110 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3028307 0.2899335 0.2739144 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 704.3364852309 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.511945210 A.U. after 11 cycles Convg = 0.9753D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001437544 RMS 0.000318042 Step number 7 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 1.18D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00229 0.00232 0.00276 0.00640 0.00749 Eigenvalues --- 0.01583 0.01925 0.02581 0.03215 0.03222 Eigenvalues --- 0.03239 0.03249 0.03296 0.03397 0.03764 Eigenvalues --- 0.03977 0.04585 0.04608 0.04722 0.04733 Eigenvalues --- 0.05044 0.05290 0.06217 0.07235 0.08345 Eigenvalues --- 0.08577 0.11349 0.12256 0.12525 0.13837 Eigenvalues --- 0.15888 0.15995 0.16000 0.16004 0.16009 Eigenvalues --- 0.16047 0.17441 0.18306 0.19478 0.21919 Eigenvalues --- 0.22052 0.23065 0.24828 0.25053 0.25326 Eigenvalues --- 0.26844 0.27359 0.27763 0.28016 0.32620 Eigenvalues --- 0.34161 0.34309 0.34372 0.34376 0.34410 Eigenvalues --- 0.34526 0.34844 0.35503 0.37695 0.43961 Eigenvalues --- 0.43998 0.45306 0.59714 0.61004 0.61118 Eigenvalues --- 0.61286 0.65926 0.72388 0.73963 0.75924 Eigenvalues --- 0.86503 0.983331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.380 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.33583 -0.99217 -0.34366 Cosine: 0.707 > 0.500 Length: 1.206 GDIIS step was calculated using 3 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.11542732 RMS(Int)= 0.00692618 Iteration 2 RMS(Cart)= 0.00865904 RMS(Int)= 0.00319993 Iteration 3 RMS(Cart)= 0.00010053 RMS(Int)= 0.00319881 Iteration 4 RMS(Cart)= 0.00000182 RMS(Int)= 0.00319881 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00319881 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78797 -0.00014 -0.00342 -0.00736 -0.01078 2.77719 R2 1.92651 -0.00001 -0.00013 -0.00037 -0.00051 1.92600 R3 1.92591 -0.00005 0.00005 -0.00012 -0.00007 1.92584 R4 2.89117 -0.00030 -0.00446 0.00434 -0.00012 2.89105 R5 2.89656 -0.00023 -0.00156 -0.00377 -0.00533 2.89123 R6 2.08835 0.00018 -0.00081 0.00128 0.00047 2.08882 R7 2.29367 -0.00090 -0.00006 -0.00599 -0.00604 2.28763 R8 2.54910 0.00081 0.00516 0.02425 0.02941 2.57851 R9 2.89710 -0.00024 0.00128 -0.00034 0.00093 2.89804 R10 2.07959 0.00002 -0.00025 0.00053 0.00028 2.07987 R11 2.07095 0.00001 0.00015 0.00026 0.00041 2.07136 R12 2.89547 -0.00009 -0.00027 -0.00172 -0.00199 2.89348 R13 2.07580 -0.00003 -0.00045 -0.00012 -0.00057 2.07523 R14 2.07030 0.00003 0.00043 -0.00046 -0.00003 2.07027 R15 2.73888 -0.00008 -0.00188 0.00529 0.00341 2.74229 R16 2.09410 -0.00005 -0.00293 -0.00375 -0.00668 2.08742 R17 2.09400 0.00009 -0.00201 -0.00138 -0.00339 2.09061 R18 2.42998 -0.00033 -0.00196 -0.00286 -0.00482 2.42516 R19 2.60637 0.00003 -0.00272 0.00504 0.00231 2.60868 R20 2.61147 -0.00029 -0.00471 0.00044 -0.00427 2.60720 R21 1.90178 0.00001 -0.00366 0.00012 -0.00354 1.89824 R22 1.89930 0.00013 -0.00331 0.00024 -0.00307 1.89623 R23 1.90214 -0.00002 -0.00346 -0.00016 -0.00362 1.89852 R24 1.89957 -0.00004 -0.00370 -0.00056 -0.00426 1.89531 R25 1.84647 -0.00070 -0.00355 0.00258 -0.00097 1.84551 A1 1.89391 0.00010 -0.00006 0.00305 0.00298 1.89689 A2 1.89861 -0.00003 0.00001 0.00327 0.00328 1.90188 A3 1.86213 0.00001 0.00090 0.00135 0.00224 1.86436 A4 1.82800 0.00015 0.00613 0.00492 0.01106 1.83906 A5 1.92403 0.00004 -0.00076 0.00136 0.00064 1.92467 A6 1.96592 0.00000 -0.00068 0.00228 0.00159 1.96751 A7 2.02304 -0.00020 -0.00668 -0.00468 -0.01138 2.01166 A8 1.82445 0.00002 0.00087 -0.00237 -0.00155 1.82290 A9 1.89774 -0.00001 0.00116 -0.00143 -0.00031 1.89744 A10 2.13970 0.00059 -0.00106 0.00609 0.00482 2.14452 A11 2.00619 -0.00042 -0.00303 -0.00969 -0.01293 1.99326 A12 2.13684 -0.00016 0.00484 0.00393 0.00856 2.14540 A13 1.99555 -0.00044 -0.00232 -0.00210 -0.00444 1.99111 A14 1.86896 0.00014 0.00260 -0.00128 0.00133 1.87029 A15 1.90011 0.00012 -0.00208 -0.00200 -0.00410 1.89601 A16 1.90144 0.00014 0.00380 0.00157 0.00537 1.90681 A17 1.93604 0.00011 -0.00285 0.00223 -0.00065 1.93539 A18 1.85542 -0.00004 0.00138 0.00175 0.00314 1.85856 A19 1.97051 0.00009 -0.00114 -0.00040 -0.00155 1.96896 A20 1.92249 0.00004 -0.00029 0.00110 0.00081 1.92330 A21 1.92968 -0.00014 -0.00176 -0.00319 -0.00495 1.92473 A22 1.88845 -0.00010 0.00224 -0.00125 0.00099 1.88944 A23 1.88827 0.00007 0.00004 0.00183 0.00185 1.89012 A24 1.86056 0.00005 0.00114 0.00212 0.00325 1.86381 A25 1.92162 0.00002 -0.00241 -0.00317 -0.00559 1.91603 A26 1.88797 -0.00001 0.00395 0.00525 0.00914 1.89711 A27 1.89540 -0.00004 0.00184 0.00216 0.00395 1.89935 A28 1.95581 -0.00002 -0.00599 -0.00786 -0.01383 1.94198 A29 1.95078 0.00007 -0.00272 -0.00081 -0.00352 1.94726 A30 1.84935 -0.00003 0.00604 0.00516 0.01110 1.86045 A31 2.06626 -0.00093 0.00841 -0.00349 0.00492 2.07118 A32 2.08101 0.00019 -0.00024 0.00125 0.00099 2.08200 A33 2.20570 -0.00006 -0.00393 -0.00126 -0.00521 2.20049 A34 1.99646 -0.00013 0.00416 -0.00005 0.00409 2.00055 A35 2.03939 -0.00015 -0.00055 -0.01312 -0.03236 2.00702 A36 2.15150 -0.00020 -0.00584 -0.01454 -0.03875 2.11276 A37 2.08156 0.00003 -0.00264 -0.01039 -0.03423 2.04733 A38 2.14000 0.00008 -0.00392 -0.00454 -0.01015 2.12984 A39 2.09041 -0.00013 0.00137 0.00117 0.00084 2.09125 A40 2.05209 0.00002 0.00193 0.00048 0.00068 2.05277 A41 1.85270 -0.00107 0.01512 -0.00311 0.01201 1.86471 D1 -0.97484 -0.00003 -0.00295 0.01172 0.00878 -0.96606 D2 3.12059 0.00009 0.00169 0.01348 0.01517 3.13575 D3 0.99750 0.00007 0.00122 0.01276 0.01400 1.01150 D4 -2.99435 -0.00008 -0.00399 0.00672 0.00273 -2.99162 D5 1.10107 0.00004 0.00065 0.00848 0.00912 1.11019 D6 -1.02201 0.00002 0.00019 0.00777 0.00796 -1.01405 D7 1.13631 -0.00007 -0.01340 -0.05187 -0.06527 1.07104 D8 -1.97374 -0.00028 -0.03433 -0.06356 -0.09785 -2.07159 D9 -3.02281 -0.00003 -0.01392 -0.04939 -0.06336 -3.08617 D10 0.15033 -0.00024 -0.03485 -0.06108 -0.09594 0.05438 D11 -0.93441 -0.00014 -0.01570 -0.05555 -0.07126 -1.00568 D12 2.23872 -0.00035 -0.03663 -0.06724 -0.10385 2.13488 D13 -2.95740 -0.00005 -0.07652 -0.02463 -0.10114 -3.05853 D14 -0.84936 -0.00006 -0.07135 -0.02486 -0.09621 -0.94557 D15 1.14989 0.00003 -0.06942 -0.02446 -0.09389 1.05600 D16 1.25372 -0.00014 -0.07938 -0.02887 -0.10824 1.14548 D17 -2.92143 -0.00014 -0.07420 -0.02911 -0.10331 -3.02474 D18 -0.92218 -0.00006 -0.07227 -0.02871 -0.10099 -1.02317 D19 -0.79434 -0.00003 -0.07710 -0.02184 -0.09893 -0.89327 D20 1.31369 -0.00003 -0.07192 -0.02207 -0.09400 1.21969 D21 -2.97024 0.00005 -0.07000 -0.02167 -0.09169 -3.06192 D22 3.11109 0.00016 0.01275 0.00669 0.01950 3.13060 D23 0.00099 -0.00006 -0.00795 -0.00502 -0.01303 -0.01204 D24 3.11474 -0.00002 0.01853 -0.00522 0.01330 3.12804 D25 1.00154 0.00003 0.01665 -0.00412 0.01252 1.01406 D26 -1.05032 0.00003 0.01650 -0.00545 0.01105 -1.03927 D27 1.02480 -0.00000 0.01402 -0.00334 0.01068 1.03548 D28 -1.08839 0.00004 0.01213 -0.00224 0.00989 -1.07850 D29 -3.14025 0.00005 0.01199 -0.00357 0.00842 -3.13182 D30 -1.01174 -0.00010 0.01169 -0.00770 0.00399 -1.00775 D31 -3.12494 -0.00006 0.00981 -0.00660 0.00321 -3.12173 D32 1.10639 -0.00005 0.00966 -0.00793 0.00174 1.10813 D33 -3.12043 -0.00007 -0.00512 -0.01477 -0.01990 -3.14033 D34 1.02027 -0.00006 0.00123 -0.00648 -0.00521 1.01506 D35 -0.97935 -0.00000 -0.00883 -0.01638 -0.02524 -1.00459 D36 -0.98801 -0.00004 -0.00466 -0.01453 -0.01919 -1.00720 D37 -3.13049 -0.00003 0.00169 -0.00624 -0.00450 -3.13500 D38 1.15306 0.00003 -0.00836 -0.01614 -0.02453 1.12853 D39 1.02134 -0.00000 -0.00215 -0.01175 -0.01390 1.00744 D40 -1.12115 0.00001 0.00420 -0.00346 0.00079 -1.12036 D41 -3.12077 0.00007 -0.00585 -0.01336 -0.01924 -3.14001 D42 -3.12272 -0.00016 -0.01754 -0.05363 -0.07120 3.08926 D43 -1.02063 -0.00017 -0.01817 -0.05436 -0.07250 -1.09313 D44 1.05232 -0.00017 -0.01641 -0.05366 -0.07008 0.98224 D45 -3.11198 0.00019 0.00775 0.02443 0.03217 -3.07981 D46 0.02206 0.00010 0.00571 0.01475 0.02048 0.04254 D47 -0.01972 -0.00092 -0.03544 -0.11596 -0.14687 -0.16659 D48 -3.00291 0.00136 0.04836 0.16361 0.20741 -2.79550 D49 3.12855 -0.00085 -0.03361 -0.10739 -0.13644 2.99212 D50 0.14536 0.00144 0.05019 0.17218 0.21784 0.36320 D51 -3.06352 0.00039 0.00809 0.03541 0.04338 -3.02013 D52 0.03708 -0.00034 -0.01545 -0.05010 -0.06545 -0.02837 D53 0.07084 0.00031 0.00612 0.02613 0.03216 0.10299 D54 -3.11176 -0.00042 -0.01742 -0.05937 -0.07668 3.09475 Item Value Threshold Converged? Maximum Force 0.001438 0.002500 YES RMS Force 0.000318 0.001667 YES Maximum Displacement 0.604407 0.010000 NO RMS Displacement 0.118473 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469627 0.000000 3 C 2.385839 1.529877 0.000000 4 O 2.880818 2.411718 1.210560 0.000000 5 C 2.461500 1.529972 2.584373 3.717811 0.000000 6 C 3.848374 2.570506 3.188128 4.298553 1.533574 7 C 5.012056 3.931487 4.593331 5.752715 2.552876 8 N 6.246756 5.010582 5.466626 6.542906 3.817280 9 C 7.350775 6.194480 6.693174 7.793954 4.894071 10 N 8.539777 7.296889 7.684965 8.714019 6.105593 11 N 7.671360 6.705406 7.338794 8.504908 5.255981 12 O 3.375671 2.431900 1.364487 2.263361 2.746663 13 H 1.019194 2.039166 2.517125 2.548503 3.342873 14 H 1.019110 2.042576 3.284006 3.793718 2.681974 15 H 2.153362 1.105355 2.099043 2.660552 2.155897 16 H 2.626350 2.132089 3.492585 4.524357 1.100618 17 H 2.697935 2.148007 2.812989 3.977592 1.096115 18 H 4.140464 2.815725 3.548860 4.490993 2.172714 19 H 4.195993 2.826896 2.873678 3.930981 2.171787 20 H 5.135616 4.207239 4.714478 5.914572 2.771666 21 H 5.087155 4.198862 5.157380 6.304429 2.769597 22 H 8.562567 7.230045 7.481780 8.428135 6.193515 23 H 9.406323 8.199683 8.572387 9.620285 6.952870 24 H 8.639610 7.698049 8.342965 9.508060 6.240937 25 H 7.044914 6.218791 6.947884 8.142066 4.712096 26 H 4.079582 3.256274 1.894113 2.306825 3.720938 6 7 8 9 10 6 C 0.000000 7 C 1.531162 0.000000 8 N 2.440128 1.451158 0.000000 9 C 3.642320 2.353672 1.283340 0.000000 10 N 4.729633 3.630329 2.299140 1.380456 0.000000 11 N 4.305507 2.796973 2.373993 1.379670 2.322976 12 O 2.982760 4.145320 4.904736 6.061499 7.022539 13 H 4.595711 5.878090 7.031181 8.186963 9.320735 14 H 4.082354 5.102657 6.378357 7.413883 8.626876 15 H 2.742406 4.179579 5.070426 6.287328 7.277026 16 H 2.162471 2.788603 4.118351 5.056572 6.310465 17 H 2.179924 2.799732 4.136739 5.092191 6.366506 18 H 1.098165 2.145682 2.651424 3.858541 4.769384 19 H 1.095539 2.144260 2.651110 3.885162 4.818898 20 H 2.156145 1.104613 2.118697 2.711176 4.026815 21 H 2.159057 1.106305 2.123717 2.675565 3.971625 22 H 4.716376 3.893966 2.447445 2.021507 1.004505 23 H 5.629669 4.426932 3.190951 2.083646 1.003443 24 H 5.300196 3.796059 3.267207 2.093589 2.522392 25 H 4.020514 2.500682 2.639600 2.070173 3.245557 26 H 3.862145 4.986707 5.601761 6.737870 7.599838 11 12 13 14 15 11 N 0.000000 12 O 6.701394 0.000000 13 H 8.593129 3.718564 0.000000 14 H 7.642234 4.243617 1.636600 0.000000 15 H 6.931840 3.116496 2.422750 2.427725 0.000000 16 H 5.242166 3.825769 3.563764 2.409924 2.515136 17 H 5.275319 2.630084 3.625937 3.050098 3.055700 18 H 4.678227 3.635677 4.766321 4.249964 2.534801 19 H 4.706538 2.329629 4.820522 4.655051 3.064050 20 H 2.809914 4.048065 6.046705 5.313800 4.705572 21 H 2.760466 4.923247 6.001365 4.956526 4.377979 22 H 3.212989 6.824815 9.265977 8.720520 7.128009 23 H 2.532096 7.839218 10.215971 9.486603 8.231082 24 H 1.004652 7.687938 9.570926 8.573317 7.906641 25 H 1.002957 6.364864 8.006275 6.972942 6.545095 26 H 7.435818 0.976600 4.241197 5.016630 3.848523 16 17 18 19 20 16 H 0.000000 17 H 1.759998 0.000000 18 H 2.511565 3.086704 0.000000 19 H 3.074434 2.544457 1.761012 0.000000 20 H 3.112474 2.565687 3.055231 2.489633 0.000000 21 H 2.548564 3.102936 2.496375 3.055948 1.772613 22 H 6.512929 6.531849 4.648643 4.644110 4.383722 23 H 7.134244 7.124030 5.737140 5.703232 4.665366 24 H 6.172281 6.243399 5.621344 5.691572 3.782107 25 H 4.606081 4.633037 4.519824 4.544882 2.328735 26 H 4.795494 3.562589 4.450598 3.066454 4.847534 21 22 23 24 25 21 H 0.000000 22 H 4.394666 0.000000 23 H 4.710714 1.714827 0.000000 24 H 3.673527 3.515073 2.349049 0.000000 25 H 2.273817 4.059948 3.529910 1.717373 0.000000 26 H 5.830116 7.320049 8.391695 8.403582 7.157373 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.502019 1.578112 -0.047666 2 6 0 -2.498237 0.580893 -0.444881 3 6 0 -3.025742 -0.756282 0.078787 4 8 0 -4.077199 -1.234881 -0.282927 5 6 0 -1.116043 0.984978 0.071906 6 6 0 0.019111 0.063620 -0.391101 7 6 0 1.390730 0.505129 0.126766 8 7 0 2.412891 -0.407927 -0.350072 9 6 0 3.639569 -0.162973 -0.063331 10 7 0 4.628344 -0.981275 -0.571627 11 7 0 4.099881 0.881799 0.711299 12 8 0 -2.208312 -1.363007 0.987368 13 1 0 -4.410287 1.288651 -0.408246 14 1 0 -3.278571 2.467964 -0.491310 15 1 0 -2.441489 0.444945 -1.540375 16 1 0 -0.921978 2.007708 -0.285478 17 1 0 -1.153433 1.039628 1.166019 18 1 0 0.059081 0.033081 -1.488114 19 1 0 -0.162462 -0.962300 -0.052391 20 1 0 1.360655 0.531753 1.230648 21 1 0 1.582440 1.541606 -0.209201 22 1 0 4.298331 -1.816519 -1.021615 23 1 0 5.539657 -1.013406 -0.152850 24 1 0 5.079922 1.077482 0.814036 25 1 0 3.450930 1.548116 1.086541 26 1 0 -2.648711 -2.192767 1.254382 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3142880 0.2973919 0.2772387 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 707.2598190489 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.512587723 A.U. after 13 cycles Convg = 0.8151D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010389287 RMS 0.002083315 Step number 8 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 5.50D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00234 0.00326 0.00560 0.00747 Eigenvalues --- 0.01582 0.01925 0.02625 0.03219 0.03227 Eigenvalues --- 0.03251 0.03292 0.03411 0.03413 0.03897 Eigenvalues --- 0.03979 0.04540 0.04656 0.04733 0.04748 Eigenvalues --- 0.05093 0.05437 0.06219 0.07206 0.08336 Eigenvalues --- 0.08533 0.11360 0.12267 0.12492 0.13814 Eigenvalues --- 0.15889 0.15989 0.16002 0.16006 0.16010 Eigenvalues --- 0.16067 0.17476 0.18270 0.20002 0.21931 Eigenvalues --- 0.22098 0.23387 0.24872 0.25192 0.25483 Eigenvalues --- 0.26843 0.27363 0.27847 0.28173 0.33908 Eigenvalues --- 0.34161 0.34309 0.34372 0.34379 0.34416 Eigenvalues --- 0.34528 0.34874 0.35868 0.43868 0.43964 Eigenvalues --- 0.44360 0.46724 0.60171 0.61033 0.61123 Eigenvalues --- 0.61536 0.67157 0.72378 0.73991 0.76339 Eigenvalues --- 0.98323 1.056961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.129 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.02468023 RMS(Int)= 0.00108350 Iteration 2 RMS(Cart)= 0.00094674 RMS(Int)= 0.00080035 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00080035 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77719 0.00214 0.00000 -0.00393 -0.00393 2.77326 R2 1.92600 0.00010 0.00000 -0.00030 -0.00030 1.92569 R3 1.92584 -0.00015 0.00000 -0.00026 -0.00026 1.92558 R4 2.89105 0.00231 0.00000 0.00125 0.00125 2.89230 R5 2.89123 0.00379 0.00000 0.00106 0.00106 2.89228 R6 2.08882 0.00062 0.00000 0.00064 0.00064 2.08946 R7 2.28763 0.00071 0.00000 -0.00224 -0.00224 2.28539 R8 2.57851 -0.01039 0.00000 0.01192 0.01192 2.59043 R9 2.89804 0.00132 0.00000 0.00035 0.00035 2.89839 R10 2.07987 -0.00004 0.00000 -0.00004 -0.00004 2.07983 R11 2.07136 0.00007 0.00000 -0.00007 -0.00007 2.07129 R12 2.89348 0.00047 0.00000 -0.00079 -0.00079 2.89268 R13 2.07523 0.00030 0.00000 -0.00013 -0.00013 2.07510 R14 2.07027 -0.00230 0.00000 -0.00058 -0.00058 2.06969 R15 2.74229 0.00013 0.00000 0.00143 0.00143 2.74372 R16 2.08742 0.00141 0.00000 -0.00235 -0.00235 2.08507 R17 2.09061 0.00118 0.00000 -0.00087 -0.00087 2.08975 R18 2.42516 0.00239 0.00000 -0.00219 -0.00219 2.42297 R19 2.60868 0.00354 0.00000 0.00409 0.00409 2.61278 R20 2.60720 0.00199 0.00000 -0.00113 -0.00113 2.60607 R21 1.89824 0.00342 0.00000 0.00053 0.00053 1.89877 R22 1.89623 0.00398 0.00000 0.00102 0.00102 1.89726 R23 1.89852 0.00209 0.00000 -0.00082 -0.00082 1.89769 R24 1.89531 0.00212 0.00000 -0.00097 -0.00097 1.89434 R25 1.84551 -0.00051 0.00000 -0.00022 -0.00022 1.84529 A1 1.89689 0.00019 0.00000 0.00097 0.00097 1.89786 A2 1.90188 -0.00010 0.00000 0.00070 0.00070 1.90258 A3 1.86436 -0.00004 0.00000 0.00151 0.00151 1.86588 A4 1.83906 -0.00445 0.00000 -0.00157 -0.00157 1.83750 A5 1.92467 -0.00089 0.00000 -0.00106 -0.00106 1.92361 A6 1.96751 0.00123 0.00000 0.00017 0.00017 1.96768 A7 2.01166 0.00701 0.00000 0.00349 0.00349 2.01515 A8 1.82290 -0.00050 0.00000 0.00010 0.00010 1.82301 A9 1.89744 -0.00220 0.00000 -0.00099 -0.00100 1.89644 A10 2.14452 -0.00089 0.00000 0.00032 0.00018 2.14470 A11 1.99326 0.00605 0.00000 -0.00164 -0.00178 1.99148 A12 2.14540 -0.00515 0.00000 0.00129 0.00115 2.14656 A13 1.99111 0.00567 0.00000 0.00312 0.00312 1.99424 A14 1.87029 -0.00162 0.00000 -0.00133 -0.00133 1.86896 A15 1.89601 -0.00185 0.00000 0.00019 0.00019 1.89620 A16 1.90681 -0.00301 0.00000 -0.00225 -0.00225 1.90456 A17 1.93539 -0.00036 0.00000 0.00083 0.00083 1.93621 A18 1.85856 0.00084 0.00000 -0.00090 -0.00090 1.85765 A19 1.96896 -0.00018 0.00000 -0.00190 -0.00190 1.96706 A20 1.92330 -0.00011 0.00000 -0.00102 -0.00102 1.92227 A21 1.92473 0.00085 0.00000 0.00133 0.00133 1.92606 A22 1.88944 -0.00015 0.00000 0.00081 0.00081 1.89025 A23 1.89012 -0.00040 0.00000 0.00041 0.00041 1.89053 A24 1.86381 -0.00002 0.00000 0.00050 0.00050 1.86431 A25 1.91603 0.00096 0.00000 -0.00239 -0.00239 1.91364 A26 1.89711 -0.00088 0.00000 0.00392 0.00391 1.90102 A27 1.89935 -0.00033 0.00000 0.00179 0.00178 1.90113 A28 1.94198 0.00040 0.00000 -0.00574 -0.00573 1.93624 A29 1.94726 0.00010 0.00000 -0.00039 -0.00039 1.94687 A30 1.86045 -0.00034 0.00000 0.00323 0.00321 1.86366 A31 2.07118 -0.00177 0.00000 0.00015 0.00015 2.07133 A32 2.08200 0.00035 0.00000 0.00039 0.00039 2.08239 A33 2.20049 0.00174 0.00000 -0.00104 -0.00104 2.19945 A34 2.00055 -0.00209 0.00000 0.00057 0.00057 2.00112 A35 2.00702 -0.00071 0.00000 -0.02392 -0.02824 1.97878 A36 2.11276 -0.00155 0.00000 -0.03138 -0.03557 2.07718 A37 2.04733 0.00004 0.00000 -0.02518 -0.03064 2.01669 A38 2.12984 0.00053 0.00000 -0.00679 -0.00749 2.12236 A39 2.09125 -0.00058 0.00000 -0.00073 -0.00143 2.08982 A40 2.05277 -0.00022 0.00000 -0.00128 -0.00199 2.05078 A41 1.86471 -0.00362 0.00000 -0.00065 -0.00065 1.86406 D1 -0.96606 0.00261 0.00000 0.01135 0.01135 -0.95471 D2 3.13575 -0.00256 0.00000 0.00873 0.00873 -3.13870 D3 1.01150 0.00006 0.00000 0.01066 0.01066 1.02216 D4 -2.99162 0.00261 0.00000 0.00864 0.00864 -2.98298 D5 1.11019 -0.00255 0.00000 0.00602 0.00602 1.11621 D6 -1.01405 0.00006 0.00000 0.00794 0.00794 -1.00611 D7 1.07104 -0.00072 0.00000 -0.01274 -0.01274 1.05830 D8 -2.07159 0.00124 0.00000 -0.04300 -0.04300 -2.11459 D9 -3.08617 -0.00075 0.00000 -0.01307 -0.01307 -3.09924 D10 0.05438 0.00121 0.00000 -0.04333 -0.04333 0.01106 D11 -1.00568 0.00010 0.00000 -0.01228 -0.01228 -1.01796 D12 2.13488 0.00206 0.00000 -0.04254 -0.04254 2.09234 D13 -3.05853 0.00197 0.00000 0.03025 0.03025 -3.02828 D14 -0.94557 0.00060 0.00000 0.02843 0.02843 -0.91713 D15 1.05600 -0.00017 0.00000 0.02679 0.02679 1.08279 D16 1.14548 0.00361 0.00000 0.03069 0.03069 1.17617 D17 -3.02474 0.00224 0.00000 0.02887 0.02887 -2.99587 D18 -1.02317 0.00147 0.00000 0.02723 0.02723 -0.99594 D19 -0.89327 0.00145 0.00000 0.02910 0.02910 -0.86417 D20 1.21969 0.00007 0.00000 0.02728 0.02728 1.24697 D21 -3.06192 -0.00069 0.00000 0.02564 0.02564 -3.03629 D22 3.13060 -0.00099 0.00000 0.01492 0.01493 -3.13766 D23 -0.01204 0.00098 0.00000 -0.01536 -0.01537 -0.02740 D24 3.12804 -0.00088 0.00000 0.00444 0.00444 3.13248 D25 1.01406 -0.00048 0.00000 0.00542 0.00542 1.01948 D26 -1.03927 -0.00090 0.00000 0.00462 0.00462 -1.03465 D27 1.03548 -0.00040 0.00000 0.00570 0.00570 1.04118 D28 -1.07850 0.00000 0.00000 0.00668 0.00668 -1.07182 D29 -3.13182 -0.00042 0.00000 0.00587 0.00588 -3.12595 D30 -1.00775 0.00062 0.00000 0.00768 0.00768 -1.00007 D31 -3.12173 0.00102 0.00000 0.00866 0.00866 -3.11307 D32 1.10813 0.00059 0.00000 0.00786 0.00786 1.11599 D33 -3.14033 0.00038 0.00000 0.00259 0.00258 -3.13774 D34 1.01506 -0.00016 0.00000 0.00865 0.00866 1.02372 D35 -1.00459 0.00090 0.00000 0.00174 0.00174 -1.00285 D36 -1.00720 0.00001 0.00000 0.00062 0.00062 -1.00658 D37 -3.13500 -0.00053 0.00000 0.00669 0.00670 -3.12830 D38 1.12853 0.00054 0.00000 -0.00022 -0.00023 1.12831 D39 1.00744 -0.00031 0.00000 0.00185 0.00185 1.00929 D40 -1.12036 -0.00084 0.00000 0.00792 0.00793 -1.11243 D41 -3.14001 0.00022 0.00000 0.00101 0.00100 -3.13901 D42 3.08926 0.00019 0.00000 -0.02770 -0.02770 3.06156 D43 -1.09313 -0.00002 0.00000 -0.02808 -0.02807 -1.12120 D44 0.98224 -0.00012 0.00000 -0.02808 -0.02808 0.95416 D45 -3.07981 0.00037 0.00000 0.02025 0.02025 -3.05956 D46 0.04254 0.00028 0.00000 0.01540 0.01540 0.05794 D47 -0.16659 -0.00139 0.00000 -0.06304 -0.06151 -0.22810 D48 -2.79550 0.00309 0.00000 0.10828 0.10675 -2.68875 D49 2.99212 -0.00134 0.00000 -0.05871 -0.05718 2.93494 D50 0.36320 0.00314 0.00000 0.11261 0.11108 0.47428 D51 -3.02013 0.00154 0.00000 0.03446 0.03439 -2.98574 D52 -0.02837 -0.00065 0.00000 -0.03598 -0.03591 -0.06429 D53 0.10299 0.00147 0.00000 0.02980 0.02974 0.13273 D54 3.09475 -0.00072 0.00000 -0.04063 -0.04057 3.05419 Item Value Threshold Converged? Maximum Force 0.010389 0.002500 NO RMS Force 0.002083 0.001667 NO Maximum Displacement 0.097468 0.010000 NO RMS Displacement 0.024888 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.467548 0.000000 3 C 2.383317 1.530541 0.000000 4 O 2.872372 2.411433 1.209375 0.000000 5 C 2.459368 1.530531 2.588260 3.720212 0.000000 6 C 3.846541 2.573732 3.213123 4.323907 1.533761 7 C 5.006925 3.932358 4.610204 5.771053 2.551071 8 N 6.241929 5.012016 5.493177 6.573823 3.815453 9 C 7.342947 6.193826 6.720384 7.825148 4.891027 10 N 8.531220 7.296298 7.720489 8.755553 6.102811 11 N 7.662316 6.703704 7.359415 8.527454 5.252714 12 O 3.396899 2.436240 1.370796 2.268686 2.751433 13 H 1.019033 2.037892 2.509382 2.533587 3.341568 14 H 1.018975 2.041129 3.281701 3.784343 2.682713 15 H 2.151914 1.105694 2.099935 2.665047 2.155896 16 H 2.610624 2.131555 3.493187 4.522982 1.100597 17 H 2.708630 2.148610 2.805979 3.968923 1.096079 18 H 4.130990 2.821007 3.585156 4.530932 2.172084 19 H 4.203376 2.829769 2.904143 3.961882 2.172689 20 H 5.143118 4.211356 4.723965 5.923723 2.776300 21 H 5.075293 4.200609 5.171533 6.319949 2.767920 22 H 8.538970 7.213136 7.496265 8.452049 6.172187 23 H 9.376935 8.175712 8.571466 9.625922 6.926604 24 H 8.622641 7.689593 8.363436 9.530132 6.231962 25 H 7.034204 6.215337 6.964913 8.159012 4.707841 26 H 4.099703 3.259991 1.899080 2.313076 3.725584 6 7 8 9 10 6 C 0.000000 7 C 1.530742 0.000000 8 N 2.438339 1.451912 0.000000 9 C 3.639028 2.353463 1.282179 0.000000 10 N 4.726548 3.631877 2.300306 1.382622 0.000000 11 N 4.302084 2.795260 2.371803 1.379074 2.324725 12 O 2.998137 4.153935 4.919362 6.082755 7.053207 13 H 4.596240 5.875251 7.029293 8.181823 9.315154 14 H 4.072651 5.093422 6.363700 7.394260 8.600991 15 H 2.733711 4.175054 5.060702 6.273853 7.258208 16 H 2.160962 2.787051 4.115199 5.047818 6.298810 17 H 2.180659 2.794939 4.134239 5.092969 6.371100 18 H 1.098097 2.145870 2.649351 3.847443 4.754554 19 H 1.095230 2.143972 2.649709 3.888636 4.825518 20 H 2.157755 1.103371 2.114350 2.716408 4.035595 21 H 2.159671 1.105846 2.123751 2.665084 3.960841 22 H 4.695144 3.875217 2.427958 2.005899 1.004785 23 H 5.602593 4.403428 3.165850 2.065473 1.003985 24 H 5.290662 3.790057 3.260571 2.088469 2.518068 25 H 4.016085 2.497250 2.636295 2.068387 3.245532 26 H 3.881806 4.999776 5.624683 6.769062 7.644556 11 12 13 14 15 11 N 0.000000 12 O 6.720708 0.000000 13 H 8.586121 3.733084 0.000000 14 H 7.624931 4.262568 1.637280 0.000000 15 H 6.920950 3.105856 2.425583 2.423939 0.000000 16 H 5.232218 3.829682 3.553857 2.397908 2.525128 17 H 5.276510 2.630470 3.631612 3.070771 3.055109 18 H 4.665252 3.657616 4.763291 4.224789 2.529546 19 H 4.711535 2.350262 4.827361 4.653169 3.044684 20 H 2.820318 4.050794 6.052523 5.324227 4.703150 21 H 2.743393 4.930328 5.994311 4.941611 4.383058 22 H 3.199655 6.822773 9.246360 8.683322 7.097901 23 H 2.522155 7.823468 10.189041 9.448947 8.197497 24 H 1.004215 7.713670 9.555729 8.543439 7.884479 25 H 1.002444 6.386553 7.997056 6.955117 6.533130 26 H 7.463049 0.976485 4.254752 5.034268 3.838476 16 17 18 19 20 16 H 0.000000 17 H 1.759358 0.000000 18 H 2.506369 3.086569 0.000000 19 H 3.073745 2.549176 1.761037 0.000000 20 H 3.120719 2.568007 3.056203 2.489036 0.000000 21 H 2.547160 3.095167 2.497843 3.056108 1.773368 22 H 6.490866 6.509556 4.629868 4.622215 4.357282 23 H 7.110001 7.095746 5.711849 5.673795 4.634778 24 H 6.150785 6.245621 5.594739 5.696678 3.798105 25 H 4.591706 4.636765 4.501942 4.552684 2.350216 26 H 4.798829 3.560987 4.479588 3.093189 4.851515 21 22 23 24 25 21 H 0.000000 22 H 4.378297 0.000000 23 H 4.691302 1.699319 0.000000 24 H 3.644191 3.504223 2.356311 0.000000 25 H 2.244584 4.043789 3.518516 1.715524 0.000000 26 H 5.840484 7.330805 8.385028 8.440367 7.185970 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.484560 1.593432 -0.064497 2 6 0 -2.492081 0.580738 -0.442827 3 6 0 -3.047945 -0.744921 0.082722 4 8 0 -4.107262 -1.202379 -0.279447 5 6 0 -1.110113 0.970854 0.086797 6 6 0 0.027425 0.058088 -0.387847 7 6 0 1.393916 0.487581 0.151975 8 7 0 2.418955 -0.415042 -0.340584 9 6 0 3.645468 -0.162006 -0.065591 10 7 0 4.638629 -0.955962 -0.608646 11 7 0 4.102924 0.872278 0.723609 12 8 0 -2.222279 -1.385867 0.969596 13 1 0 -4.394698 1.310628 -0.425191 14 1 0 -3.247699 2.475420 -0.516495 15 1 0 -2.423916 0.436937 -1.537009 16 1 0 -0.912488 1.999188 -0.252008 17 1 0 -1.151941 1.007638 1.181460 18 1 0 0.075880 0.053660 -1.484866 19 1 0 -0.157214 -0.975037 -0.074652 20 1 0 1.360681 0.482277 1.254833 21 1 0 1.589519 1.531358 -0.156512 22 1 0 4.290801 -1.804599 -1.019041 23 1 0 5.516013 -1.035761 -0.127174 24 1 0 5.080863 1.090551 0.790238 25 1 0 3.453353 1.539837 1.094172 26 1 0 -2.674471 -2.211076 1.230507 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3237467 0.2962238 0.2764374 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 706.8714389870 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.513624782 A.U. after 12 cycles Convg = 0.5423D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014394403 RMS 0.002317282 Step number 9 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.87D+00 RLast= 2.39D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00129 0.00233 0.00239 0.00487 0.00748 Eigenvalues --- 0.01525 0.01818 0.02927 0.03208 0.03246 Eigenvalues --- 0.03313 0.03374 0.03423 0.03574 0.03956 Eigenvalues --- 0.04208 0.04524 0.04723 0.04738 0.04786 Eigenvalues --- 0.05087 0.05257 0.06226 0.07166 0.08291 Eigenvalues --- 0.08557 0.11403 0.12243 0.12518 0.13841 Eigenvalues --- 0.15793 0.15893 0.15998 0.16002 0.16034 Eigenvalues --- 0.16043 0.17309 0.18257 0.19080 0.21927 Eigenvalues --- 0.22206 0.23289 0.24906 0.25142 0.25925 Eigenvalues --- 0.26265 0.27203 0.27516 0.28027 0.30845 Eigenvalues --- 0.34265 0.34358 0.34372 0.34381 0.34407 Eigenvalues --- 0.34505 0.34807 0.36529 0.36627 0.43960 Eigenvalues --- 0.43997 0.45217 0.59502 0.61100 0.61117 Eigenvalues --- 0.61325 0.65818 0.72493 0.73926 0.76277 Eigenvalues --- 0.95637 1.004601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.118 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.10478962 RMS(Int)= 0.01902213 Iteration 2 RMS(Cart)= 0.02191638 RMS(Int)= 0.00673914 Iteration 3 RMS(Cart)= 0.00149035 RMS(Int)= 0.00659241 Iteration 4 RMS(Cart)= 0.00007222 RMS(Int)= 0.00659226 Iteration 5 RMS(Cart)= 0.00000450 RMS(Int)= 0.00659226 Iteration 6 RMS(Cart)= 0.00000029 RMS(Int)= 0.00659226 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77326 0.00343 0.00000 0.00050 0.00050 2.77377 R2 1.92569 0.00018 0.00000 -0.00052 -0.00052 1.92517 R3 1.92558 -0.00012 0.00000 -0.00116 -0.00116 1.92443 R4 2.89230 0.00166 0.00000 0.00253 0.00253 2.89483 R5 2.89228 0.00328 0.00000 0.01146 0.01146 2.90375 R6 2.08946 0.00058 0.00000 0.00302 0.00302 2.09248 R7 2.28539 0.00147 0.00000 -0.00296 -0.00296 2.28243 R8 2.59043 -0.01439 0.00000 0.01203 0.01203 2.60246 R9 2.89839 0.00108 0.00000 0.00089 0.00089 2.89928 R10 2.07983 -0.00004 0.00000 -0.00060 -0.00060 2.07923 R11 2.07129 0.00008 0.00000 -0.00035 -0.00035 2.07094 R12 2.89268 0.00064 0.00000 -0.00016 -0.00016 2.89252 R13 2.07510 0.00028 0.00000 0.00007 0.00007 2.07517 R14 2.06969 -0.00191 0.00000 -0.00355 -0.00355 2.06613 R15 2.74372 0.00036 0.00000 0.00196 0.00196 2.74567 R16 2.08507 0.00184 0.00000 -0.00109 -0.00109 2.08398 R17 2.08975 0.00139 0.00000 0.00162 0.00162 2.09136 R18 2.42297 0.00359 0.00000 -0.00244 -0.00244 2.42052 R19 2.61278 0.00569 0.00000 0.02209 0.02209 2.63487 R20 2.60607 0.00263 0.00000 -0.00080 -0.00080 2.60528 R21 1.89877 0.00467 0.00000 0.01044 0.01044 1.90921 R22 1.89726 0.00552 0.00000 0.01379 0.01379 1.91104 R23 1.89769 0.00281 0.00000 0.00164 0.00164 1.89934 R24 1.89434 0.00280 0.00000 0.00160 0.00160 1.89595 R25 1.84529 -0.00046 0.00000 -0.00320 -0.00320 1.84209 A1 1.89786 0.00024 0.00000 0.00198 0.00197 1.89983 A2 1.90258 0.00015 0.00000 0.00180 0.00179 1.90438 A3 1.86588 -0.00019 0.00000 0.00308 0.00308 1.86895 A4 1.83750 -0.00342 0.00000 -0.01473 -0.01471 1.82278 A5 1.92361 -0.00081 0.00000 -0.00573 -0.00567 1.91794 A6 1.96768 0.00102 0.00000 -0.00146 -0.00155 1.96614 A7 2.01515 0.00576 0.00000 0.03212 0.03212 2.04727 A8 1.82301 -0.00064 0.00000 -0.00226 -0.00233 1.82067 A9 1.89644 -0.00174 0.00000 -0.00728 -0.00737 1.88907 A10 2.14470 -0.00019 0.00000 0.00076 0.00073 2.14543 A11 1.99148 0.00571 0.00000 0.01296 0.01293 2.00441 A12 2.14656 -0.00543 0.00000 -0.01332 -0.01335 2.13321 A13 1.99424 0.00462 0.00000 0.01980 0.01967 2.01391 A14 1.86896 -0.00135 0.00000 -0.00918 -0.00905 1.85991 A15 1.89620 -0.00146 0.00000 0.00546 0.00520 1.90140 A16 1.90456 -0.00244 0.00000 -0.01853 -0.01844 1.88613 A17 1.93621 -0.00032 0.00000 0.00611 0.00584 1.94205 A18 1.85765 0.00067 0.00000 -0.00599 -0.00597 1.85168 A19 1.96706 0.00019 0.00000 -0.00491 -0.00492 1.96214 A20 1.92227 -0.00010 0.00000 -0.00455 -0.00456 1.91771 A21 1.92606 0.00060 0.00000 0.01042 0.01043 1.93650 A22 1.89025 -0.00033 0.00000 -0.00039 -0.00042 1.88983 A23 1.89053 -0.00041 0.00000 0.00036 0.00036 1.89090 A24 1.86431 0.00003 0.00000 -0.00084 -0.00083 1.86348 A25 1.91364 0.00150 0.00000 0.00197 0.00197 1.91561 A26 1.90102 -0.00130 0.00000 0.00186 0.00186 1.90288 A27 1.90113 -0.00053 0.00000 0.00098 0.00097 1.90210 A28 1.93624 0.00059 0.00000 -0.00534 -0.00534 1.93091 A29 1.94687 -0.00002 0.00000 0.00347 0.00346 1.95033 A30 1.86366 -0.00034 0.00000 -0.00298 -0.00298 1.86068 A31 2.07133 -0.00127 0.00000 -0.00560 -0.00560 2.06573 A32 2.08239 0.00050 0.00000 0.00299 0.00299 2.08538 A33 2.19945 0.00252 0.00000 0.00657 0.00657 2.20601 A34 2.00112 -0.00303 0.00000 -0.00969 -0.00970 1.99142 A35 1.97878 -0.00070 0.00000 -0.08836 -0.11153 1.86725 A36 2.07718 -0.00183 0.00000 -0.12381 -0.14518 1.93200 A37 2.01669 -0.00020 0.00000 -0.09572 -0.14378 1.87291 A38 2.12236 0.00043 0.00000 -0.02534 -0.03451 2.08785 A39 2.08982 -0.00066 0.00000 -0.01124 -0.02043 2.06940 A40 2.05078 -0.00030 0.00000 -0.01145 -0.02171 2.02907 A41 1.86406 -0.00376 0.00000 -0.02777 -0.02777 1.83629 D1 -0.95471 0.00223 0.00000 0.03599 0.03598 -0.91872 D2 -3.13870 -0.00211 0.00000 0.00968 0.00967 -3.12903 D3 1.02216 -0.00000 0.00000 0.02416 0.02418 1.04634 D4 -2.98298 0.00224 0.00000 0.03024 0.03023 -2.95274 D5 1.11621 -0.00210 0.00000 0.00393 0.00392 1.12013 D6 -1.00611 0.00001 0.00000 0.01842 0.01843 -0.98768 D7 1.05830 -0.00142 0.00000 -0.05675 -0.05671 1.00159 D8 -2.11459 0.00162 0.00000 -0.04309 -0.04302 -2.15761 D9 -3.09924 -0.00140 0.00000 -0.05495 -0.05504 3.12890 D10 0.01106 0.00165 0.00000 -0.04130 -0.04136 -0.03030 D11 -1.01796 -0.00076 0.00000 -0.04751 -0.04750 -1.06546 D12 2.09234 0.00228 0.00000 -0.03385 -0.03382 2.05852 D13 -3.02828 0.00174 0.00000 0.10958 0.10962 -2.91866 D14 -0.91713 0.00059 0.00000 0.09209 0.09208 -0.82505 D15 1.08279 -0.00003 0.00000 0.08311 0.08305 1.16584 D16 1.17617 0.00285 0.00000 0.11102 0.11106 1.28723 D17 -2.99587 0.00171 0.00000 0.09353 0.09352 -2.90235 D18 -0.99594 0.00108 0.00000 0.08454 0.08449 -0.91146 D19 -0.86417 0.00131 0.00000 0.09910 0.09917 -0.76500 D20 1.24697 0.00017 0.00000 0.08161 0.08163 1.32860 D21 -3.03629 -0.00045 0.00000 0.07263 0.07260 -2.96369 D22 -3.13766 -0.00150 0.00000 -0.00616 -0.00611 3.13941 D23 -0.02740 0.00166 0.00000 0.00780 0.00775 -0.01965 D24 3.13248 -0.00080 0.00000 -0.01483 -0.01489 3.11759 D25 1.01948 -0.00043 0.00000 -0.00776 -0.00784 1.01164 D26 -1.03465 -0.00077 0.00000 -0.01029 -0.01036 -1.04501 D27 1.04118 -0.00036 0.00000 -0.00280 -0.00277 1.03841 D28 -1.07182 0.00001 0.00000 0.00426 0.00428 -1.06754 D29 -3.12595 -0.00032 0.00000 0.00173 0.00176 -3.12419 D30 -1.00007 0.00049 0.00000 0.01216 0.01220 -0.98787 D31 -3.11307 0.00086 0.00000 0.01922 0.01925 -3.09382 D32 1.11599 0.00052 0.00000 0.01669 0.01673 1.13272 D33 -3.13774 0.00039 0.00000 0.01082 0.01082 -3.12692 D34 1.02372 -0.00045 0.00000 0.01500 0.01499 1.03872 D35 -1.00285 0.00096 0.00000 0.01698 0.01698 -0.98587 D36 -1.00658 0.00014 0.00000 0.00159 0.00159 -1.00500 D37 -3.12830 -0.00070 0.00000 0.00576 0.00576 -3.12254 D38 1.12831 0.00072 0.00000 0.00775 0.00775 1.13606 D39 1.00929 -0.00021 0.00000 0.00058 0.00058 1.00987 D40 -1.11243 -0.00105 0.00000 0.00475 0.00475 -1.10768 D41 -3.13901 0.00037 0.00000 0.00674 0.00674 -3.13227 D42 3.06156 0.00026 0.00000 -0.04456 -0.04455 3.01701 D43 -1.12120 -0.00001 0.00000 -0.04436 -0.04436 -1.16555 D44 0.95416 -0.00006 0.00000 -0.04937 -0.04938 0.90478 D45 -3.05956 0.00017 0.00000 0.05180 0.05182 -3.00775 D46 0.05794 0.00016 0.00000 0.04485 0.04483 0.10277 D47 -0.22810 -0.00080 0.00000 -0.14113 -0.12099 -0.34909 D48 -2.68875 0.00308 0.00000 0.32450 0.30438 -2.38437 D49 2.93494 -0.00086 0.00000 -0.13515 -0.11503 2.81991 D50 0.47428 0.00301 0.00000 0.33048 0.31034 0.78462 D51 -2.98574 0.00201 0.00000 0.14837 0.14637 -2.83937 D52 -0.06429 -0.00085 0.00000 -0.11090 -0.10890 -0.17319 D53 0.13273 0.00204 0.00000 0.14185 0.13986 0.27259 D54 3.05419 -0.00082 0.00000 -0.11742 -0.11542 2.93877 Item Value Threshold Converged? Maximum Force 0.014394 0.002500 NO RMS Force 0.002317 0.001667 NO Maximum Displacement 0.412042 0.010000 NO RMS Displacement 0.105525 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.467814 0.000000 3 C 2.371153 1.531879 0.000000 4 O 2.831877 2.411790 1.207808 0.000000 5 C 2.459731 1.536596 2.620496 3.745773 0.000000 6 C 3.848927 2.595490 3.333322 4.449554 1.534231 7 C 4.993800 3.945572 4.715764 5.883096 2.547208 8 N 6.235877 5.035738 5.643133 6.746412 3.815221 9 C 7.317917 6.206414 6.864736 7.991523 4.882103 10 N 8.514803 7.322304 7.905130 8.973493 6.104595 11 N 7.630648 6.712039 7.475674 8.654864 5.246148 12 O 3.417960 2.452749 1.377164 2.264789 2.817916 13 H 1.018758 2.039293 2.478347 2.467113 3.344341 14 H 1.018363 2.042154 3.270652 3.741831 2.683962 15 H 2.152315 1.107294 2.100397 2.681065 2.156871 16 H 2.561815 2.129740 3.503126 4.519510 1.100282 17 H 2.751815 2.157631 2.816447 3.972391 1.095896 18 H 4.099817 2.838858 3.716912 4.677564 2.169196 19 H 4.253033 2.867769 3.072269 4.145536 2.179221 20 H 5.162192 4.228902 4.812188 6.015711 2.779497 21 H 5.019149 4.198932 5.244024 6.391458 2.756340 22 H 8.468670 7.176636 7.615194 8.619321 6.101178 23 H 9.260006 8.086556 8.599835 9.689857 6.814708 24 H 8.543690 7.659894 8.465806 9.641664 6.192640 25 H 6.982196 6.203666 7.051184 8.246033 4.687522 26 H 4.089425 3.258084 1.884488 2.278504 3.786747 6 7 8 9 10 6 C 0.000000 7 C 1.530657 0.000000 8 N 2.440795 1.452948 0.000000 9 C 3.635654 2.349390 1.280885 0.000000 10 N 4.734025 3.639357 2.311442 1.394314 0.000000 11 N 4.302899 2.796811 2.374226 1.378653 2.326940 12 O 3.182703 4.335829 5.155967 6.323881 7.345316 13 H 4.609356 5.872524 7.038228 8.171714 9.316527 14 H 4.037409 5.046024 6.303959 7.310415 8.508062 15 H 2.716670 4.164229 5.045804 6.249399 7.234065 16 H 2.147449 2.764389 4.090896 5.004858 6.256637 17 H 2.185132 2.789733 4.136948 5.092632 6.390256 18 H 1.098132 2.145507 2.650910 3.832824 4.740425 19 H 1.093349 2.142786 2.652200 3.897671 4.854908 20 H 2.158632 1.102794 2.111028 2.724077 4.062348 21 H 2.160954 1.106702 2.127752 2.646321 3.944676 22 H 4.628181 3.800268 2.352420 1.946248 1.010312 23 H 5.492674 4.297612 3.057099 1.990833 1.011280 24 H 5.258936 3.766225 3.239176 2.069011 2.493710 25 H 4.002777 2.487466 2.627905 2.056733 3.238433 26 H 4.088161 5.220833 5.929567 7.088429 8.036112 11 12 13 14 15 11 N 0.000000 12 O 6.928443 0.000000 13 H 8.565656 3.725530 0.000000 14 H 7.547912 4.290614 1.638430 0.000000 15 H 6.905914 3.107174 2.435323 2.418660 0.000000 16 H 5.193725 3.881001 3.518720 2.354857 2.551891 17 H 5.274324 2.662058 3.663803 3.131137 3.055929 18 H 4.655446 3.849514 4.750650 4.137298 2.515432 19 H 4.723007 2.596423 4.886003 4.658427 3.013344 20 H 2.835786 4.204110 6.074589 5.326172 4.693972 21 H 2.726019 5.075963 5.951389 4.854885 4.384022 22 H 3.146102 7.028532 9.198383 8.543719 7.019278 23 H 2.480189 7.924340 10.087008 9.286447 8.082035 24 H 1.005085 7.933162 9.486751 8.401264 7.817304 25 H 1.003292 6.569139 7.953077 6.862765 6.500058 26 H 7.736916 0.974793 4.206819 5.030371 3.823591 16 17 18 19 20 16 H 0.000000 17 H 1.755025 0.000000 18 H 2.485139 3.087086 0.000000 19 H 3.067456 2.568302 1.759014 0.000000 20 H 3.113095 2.570563 3.056372 2.487768 0.000000 21 H 2.513959 3.072800 2.501757 3.055834 1.771629 22 H 6.393655 6.440338 4.571589 4.559545 4.274846 23 H 6.992414 6.973530 5.623325 5.544944 4.504872 24 H 6.058457 6.234229 5.526360 5.698359 3.827599 25 H 4.531724 4.630950 4.465915 4.560656 2.384433 26 H 4.839597 3.591783 4.699103 3.378162 5.044812 21 22 23 24 25 21 H 0.000000 22 H 4.311344 0.000000 23 H 4.620289 1.628316 0.000000 24 H 3.570113 3.460255 2.407999 0.000000 25 H 2.189730 3.977021 3.471321 1.705584 0.000000 26 H 6.013586 7.643241 8.576301 8.738800 7.423273 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.396398 1.651669 -0.103325 2 6 0 -2.458662 0.572480 -0.435711 3 6 0 -3.149068 -0.700647 0.063428 4 8 0 -4.246022 -1.041874 -0.309474 5 6 0 -1.069393 0.891965 0.137863 6 6 0 0.075643 0.014581 -0.384590 7 6 0 1.431340 0.412198 0.204391 8 7 0 2.473394 -0.439851 -0.342595 9 6 0 3.693210 -0.161651 -0.068148 10 7 0 4.716867 -0.860948 -0.706287 11 7 0 4.134302 0.814783 0.799433 12 8 0 -2.413384 -1.444807 0.958735 13 1 0 -4.313700 1.418396 -0.480166 14 1 0 -3.093907 2.509222 -0.561761 15 1 0 -2.355720 0.418139 -1.527353 16 1 0 -0.850547 1.935647 -0.133162 17 1 0 -1.121978 0.866910 1.232209 18 1 0 0.138330 0.094606 -1.478007 19 1 0 -0.103359 -1.039334 -0.155171 20 1 0 1.388154 0.317252 1.302241 21 1 0 1.619041 1.480866 -0.013572 22 1 0 4.314068 -1.718172 -1.057924 23 1 0 5.439996 -1.116489 -0.047143 24 1 0 5.088234 1.127728 0.751740 25 1 0 3.468467 1.473648 1.158816 26 1 0 -2.977398 -2.208106 1.181189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3661225 0.2869721 0.2700622 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 703.3268896978 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.515537885 A.U. after 13 cycles Convg = 0.7915D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017171632 RMS 0.002671427 Step number 10 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.03D-01 RLast= 6.72D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00232 0.00234 0.00455 0.00736 0.01078 Eigenvalues --- 0.01617 0.01890 0.03056 0.03222 0.03243 Eigenvalues --- 0.03366 0.03421 0.03505 0.03531 0.03985 Eigenvalues --- 0.04487 0.04548 0.04721 0.04741 0.05037 Eigenvalues --- 0.05152 0.05742 0.06105 0.07274 0.08242 Eigenvalues --- 0.08758 0.11396 0.12218 0.12670 0.13823 Eigenvalues --- 0.15628 0.15778 0.15893 0.16007 0.16017 Eigenvalues --- 0.16057 0.17190 0.18375 0.19186 0.21912 Eigenvalues --- 0.22184 0.23025 0.24539 0.24927 0.25820 Eigenvalues --- 0.26178 0.27301 0.27648 0.28125 0.29826 Eigenvalues --- 0.34265 0.34360 0.34371 0.34378 0.34389 Eigenvalues --- 0.34479 0.34665 0.36347 0.36981 0.43961 Eigenvalues --- 0.43995 0.45226 0.59462 0.61111 0.61145 Eigenvalues --- 0.61286 0.65418 0.72551 0.73918 0.76260 Eigenvalues --- 0.90687 0.994441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.107 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03391904 RMS(Int)= 0.00146374 Iteration 2 RMS(Cart)= 0.00117301 RMS(Int)= 0.00086901 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00086901 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00086901 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77377 0.00362 0.00000 0.00860 0.00860 2.78236 R2 1.92517 0.00014 0.00000 0.00034 0.00034 1.92552 R3 1.92443 0.00019 0.00000 0.00037 0.00037 1.92480 R4 2.89483 -0.00226 0.00000 -0.00340 -0.00340 2.89143 R5 2.90375 -0.00246 0.00000 -0.00240 -0.00240 2.90135 R6 2.09248 0.00003 0.00000 -0.00020 -0.00020 2.09228 R7 2.28243 0.00380 0.00000 0.00447 0.00447 2.28690 R8 2.60246 -0.01717 0.00000 -0.02342 -0.02342 2.57905 R9 2.89928 -0.00072 0.00000 -0.00105 -0.00105 2.89822 R10 2.07923 0.00021 0.00000 0.00026 0.00026 2.07949 R11 2.07094 0.00019 0.00000 0.00022 0.00022 2.07117 R12 2.89252 0.00058 0.00000 0.00202 0.00202 2.89455 R13 2.07517 0.00017 0.00000 0.00060 0.00060 2.07577 R14 2.06613 0.00101 0.00000 0.00086 0.00086 2.06699 R15 2.74567 0.00090 0.00000 -0.00101 -0.00101 2.74467 R16 2.08398 0.00161 0.00000 0.00489 0.00489 2.08887 R17 2.09136 0.00069 0.00000 0.00210 0.00210 2.09346 R18 2.42052 0.00355 0.00000 0.00408 0.00408 2.42460 R19 2.63487 0.01261 0.00000 0.00708 0.00708 2.64195 R20 2.60528 0.00403 0.00000 0.00394 0.00394 2.60922 R21 1.90921 0.00615 0.00000 0.00573 0.00573 1.91494 R22 1.91104 0.00729 0.00000 0.00641 0.00641 1.91745 R23 1.89934 0.00369 0.00000 0.00382 0.00382 1.90316 R24 1.89595 0.00369 0.00000 0.00417 0.00417 1.90011 R25 1.84209 0.00144 0.00000 0.00065 0.00065 1.84274 A1 1.89983 -0.00008 0.00000 -0.00214 -0.00214 1.89768 A2 1.90438 0.00034 0.00000 -0.00151 -0.00151 1.90287 A3 1.86895 -0.00019 0.00000 -0.00165 -0.00166 1.86730 A4 1.82278 0.00266 0.00000 0.00135 0.00135 1.82414 A5 1.91794 0.00073 0.00000 0.00223 0.00223 1.92018 A6 1.96614 -0.00069 0.00000 0.00038 0.00038 1.96652 A7 2.04727 -0.00419 0.00000 -0.00684 -0.00683 2.04044 A8 1.82067 0.00033 0.00000 0.00248 0.00247 1.82315 A9 1.88907 0.00106 0.00000 0.00036 0.00036 1.88943 A10 2.14543 0.00167 0.00000 0.00096 0.00094 2.14637 A11 2.00441 -0.00168 0.00000 0.00360 0.00358 2.00799 A12 2.13321 0.00003 0.00000 -0.00436 -0.00439 2.12882 A13 2.01391 -0.00262 0.00000 -0.00276 -0.00276 2.01115 A14 1.85991 0.00038 0.00000 0.00010 0.00011 1.86002 A15 1.90140 0.00092 0.00000 -0.00026 -0.00027 1.90113 A16 1.88613 0.00159 0.00000 0.00373 0.00373 1.88986 A17 1.94205 0.00025 0.00000 -0.00130 -0.00130 1.94075 A18 1.85168 -0.00033 0.00000 0.00092 0.00092 1.85260 A19 1.96214 0.00091 0.00000 0.00248 0.00248 1.96462 A20 1.91771 0.00009 0.00000 0.00133 0.00133 1.91904 A21 1.93650 -0.00065 0.00000 -0.00064 -0.00064 1.93585 A22 1.88983 -0.00046 0.00000 -0.00084 -0.00085 1.88898 A23 1.89090 -0.00006 0.00000 -0.00129 -0.00129 1.88961 A24 1.86348 0.00014 0.00000 -0.00126 -0.00126 1.86222 A25 1.91561 0.00155 0.00000 0.00653 0.00652 1.92213 A26 1.90288 -0.00131 0.00000 -0.00696 -0.00701 1.89587 A27 1.90210 -0.00054 0.00000 -0.00373 -0.00375 1.89834 A28 1.93091 0.00076 0.00000 0.01118 0.01119 1.94210 A29 1.95033 -0.00049 0.00000 -0.00040 -0.00039 1.94995 A30 1.86068 -0.00008 0.00000 -0.00739 -0.00743 1.85325 A31 2.06573 0.00150 0.00000 0.00148 0.00148 2.06721 A32 2.08538 0.00106 0.00000 0.00203 0.00199 2.08737 A33 2.20601 0.00242 0.00000 0.00642 0.00639 2.21240 A34 1.99142 -0.00347 0.00000 -0.00804 -0.00808 1.98334 A35 1.86725 0.00459 0.00000 0.06073 0.05690 1.92415 A36 1.93200 0.00465 0.00000 0.06414 0.06051 1.99251 A37 1.87291 0.00130 0.00000 0.06324 0.05690 1.92981 A38 2.08785 -0.00120 0.00000 -0.00039 -0.00039 2.08746 A39 2.06940 -0.00014 0.00000 -0.00064 -0.00064 2.06875 A40 2.02907 -0.00020 0.00000 -0.00048 -0.00048 2.02859 A41 1.83629 0.00036 0.00000 -0.00088 -0.00088 1.83541 D1 -0.91872 -0.00150 0.00000 -0.00724 -0.00724 -0.92596 D2 -3.12903 0.00147 0.00000 -0.00111 -0.00111 -3.13014 D3 1.04634 0.00007 0.00000 -0.00340 -0.00340 1.04295 D4 -2.95274 -0.00141 0.00000 -0.00324 -0.00324 -2.95598 D5 1.12013 0.00155 0.00000 0.00289 0.00289 1.12302 D6 -0.98768 0.00016 0.00000 0.00060 0.00060 -0.98708 D7 1.00159 -0.00082 0.00000 0.02530 0.02529 1.02688 D8 -2.15761 0.00036 0.00000 0.03823 0.03824 -2.11938 D9 3.12890 -0.00046 0.00000 0.02495 0.02494 -3.12934 D10 -0.03030 0.00072 0.00000 0.03788 0.03789 0.00759 D11 -1.06546 -0.00134 0.00000 0.02322 0.02321 -1.04225 D12 2.05852 -0.00016 0.00000 0.03615 0.03616 2.09468 D13 -2.91866 -0.00029 0.00000 0.03001 0.03001 -2.88865 D14 -0.82505 0.00038 0.00000 0.03311 0.03311 -0.79194 D15 1.16584 0.00062 0.00000 0.03410 0.03410 1.19994 D16 1.28723 -0.00146 0.00000 0.03124 0.03124 1.31847 D17 -2.90235 -0.00079 0.00000 0.03433 0.03434 -2.86801 D18 -0.91146 -0.00054 0.00000 0.03532 0.03533 -0.87613 D19 -0.76500 0.00001 0.00000 0.03214 0.03214 -0.73287 D20 1.32860 0.00068 0.00000 0.03523 0.03523 1.36384 D21 -2.96369 0.00092 0.00000 0.03622 0.03622 -2.92747 D22 3.13941 -0.00038 0.00000 -0.00533 -0.00531 3.13410 D23 -0.01965 0.00082 0.00000 0.00756 0.00755 -0.01211 D24 3.11759 0.00016 0.00000 -0.00693 -0.00693 3.11066 D25 1.01164 0.00008 0.00000 -0.00844 -0.00844 1.00321 D26 -1.04501 0.00025 0.00000 -0.00732 -0.00732 -1.05233 D27 1.03841 0.00020 0.00000 -0.00801 -0.00800 1.03040 D28 -1.06754 0.00012 0.00000 -0.00951 -0.00951 -1.07705 D29 -3.12419 0.00029 0.00000 -0.00840 -0.00839 -3.13258 D30 -0.98787 -0.00048 0.00000 -0.01061 -0.01061 -0.99848 D31 -3.09382 -0.00056 0.00000 -0.01211 -0.01211 -3.10593 D32 1.13272 -0.00039 0.00000 -0.01100 -0.01100 1.12172 D33 -3.12692 0.00014 0.00000 0.00494 0.00494 -3.12198 D34 1.03872 -0.00094 0.00000 -0.00850 -0.00848 1.03024 D35 -0.98587 0.00018 0.00000 0.00620 0.00618 -0.97968 D36 -1.00500 0.00052 0.00000 0.00763 0.00762 -0.99737 D37 -3.12254 -0.00057 0.00000 -0.00581 -0.00579 -3.12834 D38 1.13606 0.00055 0.00000 0.00889 0.00887 1.14493 D39 1.00987 0.00040 0.00000 0.00503 0.00502 1.01489 D40 -1.10768 -0.00068 0.00000 -0.00841 -0.00839 -1.11607 D41 -3.13227 0.00044 0.00000 0.00629 0.00627 -3.12600 D42 3.01701 0.00010 0.00000 0.02672 0.02669 3.04370 D43 -1.16555 -0.00004 0.00000 0.02940 0.02944 -1.13612 D44 0.90478 0.00004 0.00000 0.02725 0.02724 0.93202 D45 -3.00775 -0.00143 0.00000 -0.03947 -0.03952 -3.04726 D46 0.10277 -0.00076 0.00000 -0.02259 -0.02255 0.08022 D47 -0.34909 0.00499 0.00000 0.08311 0.08545 -0.26363 D48 -2.38437 -0.00168 0.00000 -0.06139 -0.06378 -2.44815 D49 2.81991 0.00431 0.00000 0.06800 0.07039 2.89030 D50 0.78462 -0.00236 0.00000 -0.07650 -0.07885 0.70578 D51 -2.83937 0.00219 0.00000 0.01066 0.01066 -2.82871 D52 -0.17319 -0.00138 0.00000 0.00707 0.00707 -0.16612 D53 0.27259 0.00289 0.00000 0.02690 0.02690 0.29949 D54 2.93877 -0.00068 0.00000 0.02331 0.02331 2.96208 Item Value Threshold Converged? Maximum Force 0.017172 0.002500 NO RMS Force 0.002671 0.001667 NO Maximum Displacement 0.153946 0.010000 NO RMS Displacement 0.033596 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472363 0.000000 3 C 2.374511 1.530081 0.000000 4 O 2.847302 2.412765 1.210173 0.000000 5 C 2.464291 1.535326 2.612411 3.741653 0.000000 6 C 3.848080 2.591676 3.338332 4.446455 1.533674 7 C 4.997460 3.944905 4.719330 5.881858 2.549748 8 N 6.239211 5.037766 5.658670 6.751699 3.819988 9 C 7.324464 6.211334 6.876170 7.995178 4.888770 10 N 8.531573 7.337726 7.925505 8.983808 6.120613 11 N 7.644602 6.722736 7.484945 8.660942 5.258503 12 O 3.396132 2.443776 1.364773 2.253046 2.805918 13 H 1.018939 2.041944 2.484478 2.486830 3.346976 14 H 1.018559 2.045266 3.272899 3.755005 2.689646 15 H 2.156500 1.107186 2.100709 2.675770 2.155954 16 H 2.552216 2.128818 3.493580 4.516936 1.100419 17 H 2.772067 2.156406 2.792648 3.959754 1.096014 18 H 4.087430 2.832300 3.726097 4.673984 2.169915 19 H 4.260467 2.866300 3.083316 4.143322 2.178610 20 H 5.166877 4.223345 4.805416 6.008444 2.773668 21 H 5.010607 4.192769 5.239957 6.385909 2.753917 22 H 8.518694 7.225921 7.683553 8.671088 6.155802 23 H 9.316497 8.141362 8.665041 9.744828 6.870560 24 H 8.561188 7.674883 8.478467 9.651270 6.209276 25 H 6.998399 6.216778 7.059806 8.254684 4.702117 26 H 4.069809 3.249421 1.873400 2.262250 3.775376 6 7 8 9 10 6 C 0.000000 7 C 1.531728 0.000000 8 N 2.446831 1.452415 0.000000 9 C 3.644447 2.351764 1.283044 0.000000 10 N 4.751786 3.647430 2.317901 1.398059 0.000000 11 N 4.317030 2.807966 2.381830 1.380738 2.325711 12 O 3.220868 4.365446 5.217067 6.370876 7.404178 13 H 4.605999 5.873856 7.039113 8.176332 9.331408 14 H 4.027958 5.042387 6.294137 7.307943 8.516917 15 H 2.700505 4.153138 5.032629 6.245066 7.242468 16 H 2.149849 2.766936 4.094744 5.014431 6.281125 17 H 2.183796 2.796117 4.144081 5.097366 6.398010 18 H 1.098450 2.146047 2.654455 3.847708 4.771405 19 H 1.093805 2.143097 2.661098 3.902906 4.863256 20 H 2.156285 1.105383 2.120471 2.725636 4.062843 21 H 2.159925 1.107812 2.127872 2.658156 3.969154 22 H 4.682873 3.851055 2.403413 1.990458 1.013341 23 H 5.551343 4.349296 3.111030 2.036035 1.014672 24 H 5.276247 3.779481 3.246228 2.072323 2.492304 25 H 4.019289 2.502686 2.637586 2.060019 3.242075 26 H 4.122210 5.249345 5.991942 7.136561 8.095780 11 12 13 14 15 11 N 0.000000 12 O 6.957284 0.000000 13 H 8.578178 3.706349 0.000000 14 H 7.557911 4.271516 1.637732 0.000000 15 H 6.911940 3.112809 2.436873 2.421745 0.000000 16 H 5.209091 3.860477 3.511870 2.350285 2.566073 17 H 5.285082 2.609184 3.678853 3.159725 3.052544 18 H 4.676955 3.899613 4.735336 4.112123 2.497147 19 H 4.731320 2.660878 4.890178 4.655941 2.991391 20 H 2.840669 4.211831 6.077442 5.327345 4.678977 21 H 2.749135 5.087991 5.941849 4.840611 4.375877 22 H 3.183419 7.157158 9.244031 8.575510 7.046190 23 H 2.505417 8.032536 10.141631 9.330291 8.123609 24 H 1.007109 7.964307 9.502940 8.415443 7.829046 25 H 1.005496 6.587639 7.968375 6.877179 6.510990 26 H 7.765509 0.975138 4.188609 5.013021 3.826341 16 17 18 19 20 16 H 0.000000 17 H 1.755834 0.000000 18 H 2.492869 3.087274 0.000000 19 H 3.069314 2.562445 1.758811 0.000000 20 H 3.103934 2.567154 3.055660 2.486476 0.000000 21 H 2.510943 3.076593 2.503073 3.055332 1.769666 22 H 6.446937 6.498370 4.618442 4.616320 4.337576 23 H 7.048182 7.027157 5.684518 5.602015 4.558428 24 H 6.079485 6.249040 5.552064 5.708859 3.834844 25 H 4.547094 4.645686 4.488621 4.572359 2.391131 26 H 4.820036 3.543702 4.746232 3.434857 5.052645 21 22 23 24 25 21 H 0.000000 22 H 4.360832 0.000000 23 H 4.675090 1.667018 0.000000 24 H 3.596924 3.481165 2.409155 0.000000 25 H 2.214501 4.021542 3.501590 1.708920 0.000000 26 H 6.025728 7.776266 8.687574 8.769665 7.441160 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.397098 1.654134 -0.117011 2 6 0 -2.458402 0.566035 -0.437546 3 6 0 -3.153396 -0.700750 0.065829 4 8 0 -4.240255 -1.057156 -0.329431 5 6 0 -1.073285 0.877622 0.146911 6 6 0 0.074055 0.016750 -0.395920 7 6 0 1.432225 0.407169 0.194959 8 7 0 2.481278 -0.421141 -0.373283 9 6 0 3.699849 -0.156670 -0.071051 10 7 0 4.734184 -0.863856 -0.691220 11 7 0 4.140761 0.797286 0.824494 12 8 0 -2.454054 -1.412338 0.997048 13 1 0 -4.310841 1.422542 -0.503890 14 1 0 -3.086260 2.507460 -0.578182 15 1 0 -2.346941 0.405727 -1.527381 16 1 0 -0.859890 1.929647 -0.095222 17 1 0 -1.127897 0.821507 1.240124 18 1 0 0.133079 0.116394 -1.488248 19 1 0 -0.099445 -1.042589 -0.185903 20 1 0 1.384322 0.295991 1.293693 21 1 0 1.609210 1.483404 0.000946 22 1 0 4.368870 -1.692252 -1.146374 23 1 0 5.501063 -1.105913 -0.072460 24 1 0 5.098343 1.107293 0.789840 25 1 0 3.474412 1.453210 1.194313 26 1 0 -3.023708 -2.172358 1.217861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3626939 0.2851650 0.2691755 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.4776701005 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.516961023 A.U. after 12 cycles Convg = 0.7621D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009150640 RMS 0.001299464 Step number 11 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.65D-01 RLast= 2.40D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00232 0.00234 0.00450 0.00739 0.01214 Eigenvalues --- 0.01688 0.02026 0.03085 0.03223 0.03286 Eigenvalues --- 0.03368 0.03407 0.03496 0.03633 0.03984 Eigenvalues --- 0.04467 0.04584 0.04662 0.04726 0.04736 Eigenvalues --- 0.05057 0.05242 0.06090 0.07238 0.08272 Eigenvalues --- 0.08727 0.11397 0.12231 0.12647 0.13886 Eigenvalues --- 0.15808 0.15891 0.15993 0.16015 0.16035 Eigenvalues --- 0.16716 0.17295 0.18237 0.19096 0.21911 Eigenvalues --- 0.22173 0.23293 0.24511 0.24969 0.25837 Eigenvalues --- 0.26084 0.27212 0.27488 0.27998 0.29975 Eigenvalues --- 0.34254 0.34340 0.34367 0.34377 0.34402 Eigenvalues --- 0.34473 0.34681 0.36025 0.36485 0.43961 Eigenvalues --- 0.43993 0.45296 0.59448 0.61116 0.61187 Eigenvalues --- 0.61561 0.64285 0.72191 0.73177 0.75245 Eigenvalues --- 0.77895 0.982271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.798 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.11949 -0.11949 Cosine: 0.798 > 0.500 Length: 1.258 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.02702763 RMS(Int)= 0.00116984 Iteration 2 RMS(Cart)= 0.00110692 RMS(Int)= 0.00062463 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00062463 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062463 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78236 0.00098 0.00103 0.00232 0.00335 2.78571 R2 1.92552 0.00011 0.00004 0.00013 0.00017 1.92569 R3 1.92480 0.00011 0.00004 0.00024 0.00028 1.92508 R4 2.89143 -0.00152 -0.00041 -0.00500 -0.00541 2.88602 R5 2.90135 -0.00165 -0.00029 -0.00387 -0.00416 2.89719 R6 2.09228 -0.00021 -0.00002 -0.00018 -0.00020 2.09208 R7 2.28690 0.00244 0.00053 0.00315 0.00369 2.29058 R8 2.57905 -0.00915 -0.00280 -0.01408 -0.01688 2.56217 R9 2.89822 -0.00086 -0.00013 -0.00185 -0.00197 2.89625 R10 2.07949 0.00005 0.00003 0.00014 0.00018 2.07967 R11 2.07117 0.00001 0.00003 0.00017 0.00020 2.07136 R12 2.89455 -0.00001 0.00024 0.00036 0.00060 2.89514 R13 2.07577 0.00001 0.00007 0.00031 0.00038 2.07615 R14 2.06699 0.00113 0.00010 0.00166 0.00176 2.06876 R15 2.74467 -0.00014 -0.00012 -0.00128 -0.00140 2.74327 R16 2.08887 0.00018 0.00058 0.00049 0.00108 2.08995 R17 2.09346 0.00034 0.00025 0.00118 0.00143 2.09489 R18 2.42460 -0.00037 0.00049 -0.00118 -0.00069 2.42391 R19 2.64195 0.00230 0.00085 0.00728 0.00813 2.65008 R20 2.60922 0.00229 0.00047 0.00258 0.00305 2.61227 R21 1.91494 0.00062 0.00068 0.00246 0.00314 1.91808 R22 1.91745 0.00082 0.00077 0.00347 0.00423 1.92168 R23 1.90316 0.00167 0.00046 0.00269 0.00315 1.90631 R24 1.90011 0.00166 0.00050 0.00279 0.00328 1.90340 R25 1.84274 0.00124 0.00008 -0.00009 -0.00002 1.84273 A1 1.89768 -0.00021 -0.00026 -0.00257 -0.00283 1.89485 A2 1.90287 0.00011 -0.00018 -0.00149 -0.00168 1.90119 A3 1.86730 -0.00004 -0.00020 -0.00037 -0.00057 1.86672 A4 1.82414 0.00232 0.00016 0.00695 0.00711 1.83125 A5 1.92018 0.00052 0.00027 0.00289 0.00317 1.92335 A6 1.96652 -0.00067 0.00005 0.00074 0.00077 1.96729 A7 2.04044 -0.00357 -0.00082 -0.01432 -0.01514 2.02530 A8 1.82315 0.00014 0.00030 0.00113 0.00140 1.82455 A9 1.88943 0.00115 0.00004 0.00247 0.00249 1.89192 A10 2.14637 0.00056 0.00011 0.00038 0.00048 2.14685 A11 2.00799 -0.00225 0.00043 -0.00402 -0.00361 2.00438 A12 2.12882 0.00169 -0.00052 0.00360 0.00307 2.13189 A13 2.01115 -0.00307 -0.00033 -0.00815 -0.00851 2.00264 A14 1.86002 0.00080 0.00001 0.00440 0.00444 1.86446 A15 1.90113 0.00114 -0.00003 -0.00131 -0.00141 1.89972 A16 1.88986 0.00154 0.00045 0.00871 0.00918 1.89904 A17 1.94075 0.00028 -0.00016 -0.00423 -0.00443 1.93632 A18 1.85260 -0.00047 0.00011 0.00189 0.00201 1.85461 A19 1.96462 0.00044 0.00030 0.00069 0.00098 1.96560 A20 1.91904 0.00009 0.00016 0.00190 0.00206 1.92110 A21 1.93585 -0.00055 -0.00008 -0.00347 -0.00355 1.93231 A22 1.88898 -0.00016 -0.00010 0.00154 0.00144 1.89042 A23 1.88961 0.00010 -0.00015 -0.00055 -0.00070 1.88890 A24 1.86222 0.00006 -0.00015 -0.00008 -0.00022 1.86200 A25 1.92213 0.00034 0.00078 0.00260 0.00337 1.92551 A26 1.89587 -0.00010 -0.00084 -0.00049 -0.00134 1.89453 A27 1.89834 -0.00039 -0.00045 -0.00222 -0.00268 1.89567 A28 1.94210 -0.00004 0.00134 -0.00058 0.00075 1.94285 A29 1.94995 0.00019 -0.00005 0.00264 0.00259 1.95254 A30 1.85325 -0.00002 -0.00089 -0.00223 -0.00313 1.85012 A31 2.06721 -0.00027 0.00018 -0.00067 -0.00049 2.06672 A32 2.08737 0.00033 0.00024 0.00257 0.00281 2.09017 A33 2.21240 0.00114 0.00076 0.00534 0.00610 2.21850 A34 1.98334 -0.00147 -0.00097 -0.00795 -0.00892 1.97442 A35 1.92415 -0.00083 0.00680 -0.01133 -0.00502 1.91913 A36 1.99251 -0.00070 0.00723 -0.01419 -0.00742 1.98509 A37 1.92981 0.00111 0.00680 -0.00688 -0.00090 1.92891 A38 2.08746 -0.00115 -0.00005 -0.02827 -0.03172 2.05574 A39 2.06875 -0.00039 -0.00008 -0.01888 -0.02237 2.04638 A40 2.02859 -0.00010 -0.00006 -0.01788 -0.02211 2.00648 A41 1.83541 0.00098 -0.00011 0.00680 0.00669 1.84210 D1 -0.92596 -0.00123 -0.00086 0.00618 0.00532 -0.92064 D2 -3.13014 0.00131 -0.00013 0.01744 0.01731 -3.11283 D3 1.04295 -0.00007 -0.00041 0.01175 0.01135 1.05430 D4 -2.95598 -0.00112 -0.00039 0.00886 0.00847 -2.94751 D5 1.12302 0.00142 0.00035 0.02012 0.02046 1.14348 D6 -0.98708 0.00004 0.00007 0.01443 0.01450 -0.97258 D7 1.02688 -0.00065 0.00302 -0.01264 -0.00961 1.01728 D8 -2.11938 0.00001 0.00457 -0.02159 -0.01700 -2.13638 D9 -3.12934 -0.00043 0.00298 -0.01256 -0.00959 -3.13893 D10 0.00759 0.00023 0.00453 -0.02150 -0.01699 -0.00940 D11 -1.04225 -0.00096 0.00277 -0.01698 -0.01421 -1.05646 D12 2.09468 -0.00030 0.00432 -0.02593 -0.02161 2.07307 D13 -2.88865 -0.00055 0.00359 0.02399 0.02758 -2.86106 D14 -0.79194 0.00008 0.00396 0.03315 0.03711 -0.75484 D15 1.19994 0.00048 0.00407 0.03696 0.04103 1.24097 D16 1.31847 -0.00154 0.00373 0.02255 0.02629 1.34476 D17 -2.86801 -0.00091 0.00410 0.03171 0.03581 -2.83220 D18 -0.87613 -0.00051 0.00422 0.03552 0.03973 -0.83640 D19 -0.73287 -0.00030 0.00384 0.02837 0.03222 -0.70065 D20 1.36384 0.00033 0.00421 0.03753 0.04174 1.40558 D21 -2.92747 0.00073 0.00433 0.04134 0.04566 -2.88180 D22 3.13410 -0.00015 -0.00063 0.00905 0.00842 -3.14067 D23 -0.01211 0.00049 0.00090 0.00019 0.00108 -0.01102 D24 3.11066 0.00031 -0.00083 -0.00031 -0.00116 3.10950 D25 1.00321 0.00016 -0.00101 -0.00407 -0.00510 0.99811 D26 -1.05233 0.00036 -0.00087 -0.00304 -0.00393 -1.05626 D27 1.03040 0.00015 -0.00096 -0.00702 -0.00797 1.02243 D28 -1.07705 -0.00001 -0.00114 -0.01078 -0.01191 -1.08896 D29 -3.13258 0.00019 -0.00100 -0.00975 -0.01075 3.13985 D30 -0.99848 -0.00035 -0.00127 -0.01213 -0.01338 -1.01186 D31 -3.10593 -0.00050 -0.00145 -0.01589 -0.01732 -3.12325 D32 1.12172 -0.00030 -0.00131 -0.01486 -0.01616 1.10556 D33 -3.12198 -0.00025 0.00059 -0.00664 -0.00605 -3.12803 D34 1.03024 -0.00034 -0.00101 -0.00723 -0.00824 1.02200 D35 -0.97968 -0.00006 0.00074 -0.00316 -0.00242 -0.98211 D36 -0.99737 0.00004 0.00091 -0.00273 -0.00182 -0.99919 D37 -3.12834 -0.00005 -0.00069 -0.00332 -0.00401 -3.13234 D38 1.14493 0.00023 0.00106 0.00075 0.00181 1.14673 D39 1.01489 0.00008 0.00060 -0.00230 -0.00170 1.01319 D40 -1.11607 -0.00001 -0.00100 -0.00289 -0.00389 -1.11996 D41 -3.12600 0.00027 0.00075 0.00119 0.00193 -3.12406 D42 3.04370 -0.00006 0.00319 -0.00947 -0.00628 3.03742 D43 -1.13612 0.00001 0.00352 -0.00873 -0.00520 -1.14132 D44 0.93202 0.00008 0.00325 -0.01019 -0.00694 0.92508 D45 -3.04726 0.00050 -0.00472 0.01799 0.01326 -3.03400 D46 0.08022 0.00031 -0.00269 0.01441 0.01172 0.09194 D47 -0.26363 0.00101 0.01021 0.03599 0.04651 -0.21712 D48 -2.44815 0.00074 -0.00762 0.06524 0.05731 -2.39084 D49 2.89030 0.00116 0.00841 0.03902 0.04775 2.93805 D50 0.70578 0.00088 -0.00942 0.06827 0.05854 0.76432 D51 -2.82871 0.00259 0.00127 0.10400 0.10420 -2.72451 D52 -0.16612 -0.00115 0.00084 -0.04886 -0.04695 -0.21307 D53 0.29949 0.00243 0.00321 0.10067 0.10282 0.40231 D54 2.96208 -0.00131 0.00279 -0.05218 -0.04833 2.91375 Item Value Threshold Converged? Maximum Force 0.009151 0.002500 NO RMS Force 0.001299 0.001667 YES Maximum Displacement 0.123432 0.010000 NO RMS Displacement 0.027167 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.474136 0.000000 3 C 2.380126 1.527218 0.000000 4 O 2.851311 2.412132 1.212123 0.000000 5 C 2.466638 1.533125 2.595902 3.730139 0.000000 6 C 3.841098 2.581927 3.325457 4.436042 1.532629 7 C 4.997294 3.938545 4.702404 5.867869 2.549974 8 N 6.235989 5.030721 5.645373 6.740274 3.821055 9 C 7.320835 6.203518 6.861056 7.982238 4.888152 10 N 8.529762 7.334473 7.920552 8.980559 6.125432 11 N 7.652763 6.723879 7.472835 8.651580 5.265003 12 O 3.399135 2.431170 1.355843 2.248676 2.773841 13 H 1.019029 2.041600 2.487873 2.488556 3.346870 14 H 1.018710 2.045777 3.275318 3.756206 2.701321 15 H 2.158517 1.107080 2.099264 2.681063 2.155817 16 H 2.544303 2.130344 3.479569 4.510638 1.100512 17 H 2.793253 2.153513 2.755511 3.926818 1.096119 18 H 4.068834 2.820597 3.720712 4.671996 2.170647 19 H 4.255653 2.853985 3.067746 4.126163 2.175834 20 H 5.172247 4.216102 4.781326 5.985839 2.769598 21 H 5.006769 4.186998 5.223442 6.374666 2.753554 22 H 8.504244 7.211810 7.677982 8.665129 6.152799 23 H 9.306974 8.123796 8.635331 9.714809 6.863187 24 H 8.533547 7.643669 8.448289 9.622323 6.186749 25 H 6.995763 6.206194 7.039361 8.236871 4.696593 26 H 4.079848 3.241826 1.870247 2.263844 3.744661 6 7 8 9 10 6 C 0.000000 7 C 1.532044 0.000000 8 N 2.449372 1.451676 0.000000 9 C 3.645587 2.350467 1.282679 0.000000 10 N 4.758666 3.650941 2.323249 1.402362 0.000000 11 N 4.324835 2.815023 2.386588 1.382353 2.323849 12 O 3.198293 4.334255 5.192985 6.344671 7.392605 13 H 4.595838 5.870481 7.032220 8.169620 9.326431 14 H 4.019336 5.046506 6.290062 7.305028 8.510577 15 H 2.678850 4.137715 5.012607 6.225616 7.224344 16 H 2.155826 2.771849 4.103745 5.019276 6.290894 17 H 2.179767 2.798417 4.142574 5.097353 6.403162 18 H 1.098651 2.147541 2.660088 3.850691 4.777932 19 H 1.094738 2.143538 2.663505 3.906003 4.874646 20 H 2.155988 1.105953 2.120797 2.727256 4.071704 21 H 2.158765 1.108567 2.129631 2.657057 3.969609 22 H 4.680779 3.848598 2.401190 1.992121 1.015003 23 H 5.543430 4.343309 3.101089 2.036870 1.016912 24 H 5.253495 3.760812 3.226559 2.056362 2.473422 25 H 4.012619 2.497006 2.628430 2.049493 3.232306 26 H 4.097117 5.211502 5.959416 7.100876 8.075604 11 12 13 14 15 11 N 0.000000 12 O 6.929734 0.000000 13 H 8.583927 3.706705 0.000000 14 H 7.573022 4.270921 1.637579 0.000000 15 H 6.905368 3.093742 2.440775 2.417757 0.000000 16 H 5.218248 3.825746 3.510539 2.359398 2.587291 17 H 5.295383 2.549094 3.688557 3.201688 3.047699 18 H 4.686559 3.886111 4.716700 4.083934 2.473949 19 H 4.739772 2.643143 4.877687 4.647626 2.958450 20 H 2.848362 4.172798 6.077101 5.342388 4.662543 21 H 2.757035 5.054143 5.938547 4.843587 4.368636 22 H 3.186537 7.156344 9.224671 8.548812 7.008398 23 H 2.513663 7.991410 10.126303 9.323702 8.091925 24 H 1.008777 7.933732 9.472693 8.385023 7.781038 25 H 1.007234 6.556033 7.963647 6.881117 6.490965 26 H 7.726790 0.975129 4.197754 5.019134 3.813239 16 17 18 19 20 16 H 0.000000 17 H 1.757318 0.000000 18 H 2.506301 3.085775 0.000000 19 H 3.072637 2.549417 1.759573 0.000000 20 H 3.098146 2.564391 3.056642 2.487312 0.000000 21 H 2.515026 3.084472 2.503517 3.055267 1.768644 22 H 6.445259 6.500479 4.605755 4.626052 4.351987 23 H 7.052215 7.017422 5.680559 5.589277 4.553522 24 H 6.048314 6.247063 5.514842 5.700921 3.843539 25 H 4.536764 4.654949 4.476163 4.572509 2.400973 26 H 4.787471 3.481189 4.733320 3.409957 5.003235 21 22 23 24 25 21 H 0.000000 22 H 4.348764 0.000000 23 H 4.678376 1.669704 0.000000 24 H 3.559631 3.467259 2.450414 0.000000 25 H 2.198375 4.014130 3.510293 1.699933 0.000000 26 H 5.987744 7.770278 8.632138 8.733433 7.401231 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.398850 1.657051 -0.132712 2 6 0 -2.456718 0.565036 -0.437618 3 6 0 -3.144276 -0.700741 0.069794 4 8 0 -4.232750 -1.063040 -0.321618 5 6 0 -1.079911 0.870334 0.163770 6 6 0 0.067478 0.023556 -0.397850 7 6 0 1.425798 0.398915 0.203176 8 7 0 2.476456 -0.418873 -0.375360 9 6 0 3.693705 -0.155720 -0.068244 10 7 0 4.736718 -0.840548 -0.708363 11 7 0 4.139387 0.776868 0.849659 12 8 0 -2.436605 -1.404539 0.987499 13 1 0 -4.310521 1.416439 -0.519213 14 1 0 -3.088789 2.503281 -0.607609 15 1 0 -2.333720 0.397634 -1.525035 16 1 0 -0.871033 1.931275 -0.040930 17 1 0 -1.140537 0.774239 1.253985 18 1 0 0.127013 0.144938 -1.488151 19 1 0 -0.108181 -1.040399 -0.209183 20 1 0 1.373140 0.268872 1.300194 21 1 0 1.602083 1.479850 0.031644 22 1 0 4.366621 -1.634724 -1.220754 23 1 0 5.478756 -1.136696 -0.079247 24 1 0 5.074424 1.138224 0.736708 25 1 0 3.466074 1.440854 1.196491 26 1 0 -2.992923 -2.172910 1.213312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3691646 0.2857528 0.2700525 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 703.1852277660 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.518009824 A.U. after 11 cycles Convg = 0.9999D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003699943 RMS 0.000715945 Step number 12 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.66D+00 RLast= 2.39D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00232 0.00234 0.00477 0.00717 0.00970 Eigenvalues --- 0.01324 0.01728 0.02891 0.03118 0.03260 Eigenvalues --- 0.03409 0.03431 0.03509 0.03700 0.03984 Eigenvalues --- 0.04474 0.04588 0.04726 0.04728 0.04831 Eigenvalues --- 0.05039 0.05205 0.06120 0.07288 0.08278 Eigenvalues --- 0.08686 0.11417 0.12218 0.12577 0.13900 Eigenvalues --- 0.15800 0.15911 0.15964 0.16015 0.16031 Eigenvalues --- 0.16730 0.17130 0.18410 0.19020 0.21936 Eigenvalues --- 0.22206 0.22850 0.24492 0.24953 0.25611 Eigenvalues --- 0.25910 0.27355 0.27403 0.28065 0.29975 Eigenvalues --- 0.34258 0.34358 0.34367 0.34387 0.34406 Eigenvalues --- 0.34498 0.34715 0.36309 0.37940 0.43962 Eigenvalues --- 0.43990 0.45405 0.59798 0.61086 0.61171 Eigenvalues --- 0.61497 0.65379 0.69762 0.74034 0.76955 Eigenvalues --- 0.82015 0.983751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.188 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.04128689 RMS(Int)= 0.00380557 Iteration 2 RMS(Cart)= 0.00341435 RMS(Int)= 0.00205473 Iteration 3 RMS(Cart)= 0.00003186 RMS(Int)= 0.00205458 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00205458 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78571 -0.00031 0.00000 0.00046 0.00046 2.78617 R2 1.92569 0.00015 0.00000 0.00062 0.00062 1.92630 R3 1.92508 0.00001 0.00000 0.00025 0.00025 1.92533 R4 2.88602 0.00068 0.00000 0.00055 0.00055 2.88657 R5 2.89719 0.00054 0.00000 0.00334 0.00334 2.90053 R6 2.09208 -0.00020 0.00000 -0.00051 -0.00051 2.09157 R7 2.29058 0.00068 0.00000 0.00442 0.00442 2.29500 R8 2.56217 -0.00318 0.00000 -0.02351 -0.02351 2.53866 R9 2.89625 -0.00023 0.00000 -0.00127 -0.00127 2.89498 R10 2.07967 -0.00019 0.00000 -0.00079 -0.00079 2.07888 R11 2.07136 -0.00023 0.00000 -0.00077 -0.00077 2.07059 R12 2.89514 -0.00016 0.00000 -0.00027 -0.00027 2.89487 R13 2.07615 -0.00007 0.00000 0.00045 0.00045 2.07660 R14 2.06876 0.00054 0.00000 0.00160 0.00160 2.07035 R15 2.74327 0.00038 0.00000 0.00018 0.00018 2.74345 R16 2.08995 -0.00035 0.00000 -0.00046 -0.00046 2.08949 R17 2.09489 0.00001 0.00000 0.00162 0.00162 2.09651 R18 2.42391 -0.00091 0.00000 -0.00348 -0.00348 2.42043 R19 2.65008 -0.00019 0.00000 0.01148 0.01148 2.66156 R20 2.61227 0.00370 0.00000 0.01313 0.01313 2.62540 R21 1.91808 -0.00050 0.00000 0.00364 0.00364 1.92172 R22 1.92168 -0.00074 0.00000 0.00433 0.00433 1.92602 R23 1.90631 0.00147 0.00000 0.00799 0.00799 1.91430 R24 1.90340 0.00142 0.00000 0.00810 0.00810 1.91149 R25 1.84273 0.00129 0.00000 0.00271 0.00271 1.84543 A1 1.89485 -0.00003 0.00000 -0.00399 -0.00400 1.89085 A2 1.90119 0.00010 0.00000 -0.00256 -0.00257 1.89862 A3 1.86672 -0.00008 0.00000 -0.00158 -0.00160 1.86513 A4 1.83125 0.00087 0.00000 0.00637 0.00638 1.83763 A5 1.92335 0.00002 0.00000 0.00410 0.00410 1.92745 A6 1.96729 -0.00027 0.00000 -0.00389 -0.00389 1.96340 A7 2.02530 -0.00086 0.00000 -0.00518 -0.00520 2.02010 A8 1.82455 -0.00037 0.00000 -0.00449 -0.00449 1.82006 A9 1.89192 0.00056 0.00000 0.00237 0.00235 1.89427 A10 2.14685 -0.00016 0.00000 -0.00302 -0.00314 2.14372 A11 2.00438 -0.00040 0.00000 0.00145 0.00133 2.00571 A12 2.13189 0.00057 0.00000 0.00187 0.00176 2.13364 A13 2.00264 -0.00180 0.00000 -0.01066 -0.01067 1.99197 A14 1.86446 0.00068 0.00000 0.00728 0.00730 1.87176 A15 1.89972 0.00082 0.00000 0.00357 0.00352 1.90323 A16 1.89904 0.00069 0.00000 0.00615 0.00619 1.90523 A17 1.93632 0.00011 0.00000 -0.00394 -0.00396 1.93236 A18 1.85461 -0.00039 0.00000 -0.00133 -0.00135 1.85326 A19 1.96560 0.00041 0.00000 0.00279 0.00278 1.96838 A20 1.92110 0.00001 0.00000 0.00269 0.00269 1.92379 A21 1.93231 -0.00038 0.00000 -0.00533 -0.00533 1.92697 A22 1.89042 -0.00015 0.00000 0.00056 0.00055 1.89097 A23 1.88890 0.00007 0.00000 0.00025 0.00026 1.88916 A24 1.86200 0.00004 0.00000 -0.00110 -0.00109 1.86090 A25 1.92551 -0.00005 0.00000 0.00216 0.00216 1.92767 A26 1.89453 0.00009 0.00000 0.00010 0.00010 1.89463 A27 1.89567 -0.00005 0.00000 -0.00163 -0.00163 1.89403 A28 1.94285 -0.00003 0.00000 0.00036 0.00036 1.94321 A29 1.95254 0.00002 0.00000 0.00118 0.00118 1.95373 A30 1.85012 0.00003 0.00000 -0.00243 -0.00243 1.84769 A31 2.06672 0.00027 0.00000 -0.00069 -0.00069 2.06603 A32 2.09017 -0.00008 0.00000 0.00319 0.00315 2.09332 A33 2.21850 0.00071 0.00000 0.01079 0.01075 2.22925 A34 1.97442 -0.00062 0.00000 -0.01378 -0.01382 1.96061 A35 1.91913 -0.00068 0.00000 -0.00443 -0.00444 1.91469 A36 1.98509 -0.00064 0.00000 -0.00669 -0.00670 1.97839 A37 1.92891 0.00084 0.00000 0.00506 0.00504 1.93396 A38 2.05574 -0.00130 0.00000 -0.06674 -0.07634 1.97940 A39 2.04638 -0.00024 0.00000 -0.04382 -0.05334 1.99304 A40 2.00648 -0.00021 0.00000 -0.04631 -0.06107 1.94541 A41 1.84210 0.00048 0.00000 0.00711 0.00711 1.84921 D1 -0.92064 -0.00010 0.00000 0.02310 0.02312 -0.89752 D2 -3.11283 0.00038 0.00000 0.02289 0.02288 -3.08995 D3 1.05430 -0.00017 0.00000 0.01960 0.01961 1.07390 D4 -2.94751 -0.00003 0.00000 0.02856 0.02857 -2.91895 D5 1.14348 0.00044 0.00000 0.02835 0.02833 1.17181 D6 -0.97258 -0.00011 0.00000 0.02506 0.02506 -0.94752 D7 1.01728 -0.00089 0.00000 -0.05259 -0.05258 0.96470 D8 -2.13638 0.00001 0.00000 -0.02463 -0.02464 -2.16102 D9 -3.13893 -0.00076 0.00000 -0.04585 -0.04585 3.09840 D10 -0.00940 0.00014 0.00000 -0.01788 -0.01791 -0.02731 D11 -1.05646 -0.00081 0.00000 -0.04902 -0.04900 -1.10546 D12 2.07307 0.00009 0.00000 -0.02106 -0.02106 2.05202 D13 -2.86106 -0.00038 0.00000 -0.01056 -0.01056 -2.87163 D14 -0.75484 -0.00015 0.00000 -0.00422 -0.00424 -0.75908 D15 1.24097 0.00014 0.00000 -0.00031 -0.00031 1.24066 D16 1.34476 -0.00094 0.00000 -0.01845 -0.01845 1.32631 D17 -2.83220 -0.00071 0.00000 -0.01212 -0.01213 -2.84433 D18 -0.83640 -0.00042 0.00000 -0.00821 -0.00820 -0.84459 D19 -0.70065 -0.00034 0.00000 -0.01119 -0.01118 -0.71183 D20 1.40558 -0.00011 0.00000 -0.00486 -0.00486 1.40072 D21 -2.88180 0.00019 0.00000 -0.00094 -0.00093 -2.88273 D22 -3.14067 -0.00032 0.00000 -0.00564 -0.00567 3.13685 D23 -0.01102 0.00057 0.00000 0.02202 0.02206 0.01103 D24 3.10950 0.00016 0.00000 0.00697 0.00696 3.11646 D25 0.99811 0.00007 0.00000 0.00247 0.00245 1.00056 D26 -1.05626 0.00025 0.00000 0.00541 0.00540 -1.05086 D27 1.02243 -0.00003 0.00000 0.00017 0.00017 1.02260 D28 -1.08896 -0.00012 0.00000 -0.00434 -0.00434 -1.09331 D29 3.13985 0.00006 0.00000 -0.00139 -0.00139 3.13846 D30 -1.01186 -0.00004 0.00000 0.00036 0.00038 -1.01148 D31 -3.12325 -0.00012 0.00000 -0.00414 -0.00413 -3.12738 D32 1.10556 0.00006 0.00000 -0.00120 -0.00118 1.10438 D33 -3.12803 -0.00011 0.00000 -0.00633 -0.00633 -3.13436 D34 1.02200 -0.00009 0.00000 -0.00820 -0.00820 1.01380 D35 -0.98211 -0.00015 0.00000 -0.00454 -0.00454 -0.98665 D36 -0.99919 0.00006 0.00000 -0.00072 -0.00072 -0.99991 D37 -3.13234 0.00008 0.00000 -0.00259 -0.00259 -3.13494 D38 1.14673 0.00002 0.00000 0.00107 0.00107 1.14780 D39 1.01319 0.00006 0.00000 -0.00158 -0.00158 1.01161 D40 -1.11996 0.00008 0.00000 -0.00346 -0.00346 -1.12342 D41 -3.12406 0.00002 0.00000 0.00020 0.00020 -3.12386 D42 3.03742 -0.00013 0.00000 -0.01931 -0.01931 3.01811 D43 -1.14132 -0.00008 0.00000 -0.01749 -0.01749 -1.15881 D44 0.92508 -0.00005 0.00000 -0.01954 -0.01954 0.90554 D45 -3.03400 0.00006 0.00000 0.00532 0.00525 -3.02875 D46 0.09194 0.00029 0.00000 0.02299 0.02306 0.11500 D47 -0.21712 0.00069 0.00000 0.09113 0.09109 -0.12603 D48 -2.39084 0.00059 0.00000 0.09289 0.09284 -2.29801 D49 2.93805 0.00048 0.00000 0.07562 0.07568 3.01372 D50 0.76432 0.00038 0.00000 0.07738 0.07742 0.84174 D51 -2.72451 0.00183 0.00000 0.17822 0.17307 -2.55144 D52 -0.21307 -0.00104 0.00000 -0.08904 -0.08389 -0.29696 D53 0.40231 0.00205 0.00000 0.19500 0.18986 0.59217 D54 2.91375 -0.00082 0.00000 -0.07225 -0.06710 2.84665 Item Value Threshold Converged? Maximum Force 0.003700 0.002500 NO RMS Force 0.000716 0.001667 YES Maximum Displacement 0.254794 0.010000 NO RMS Displacement 0.041532 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.474380 0.000000 3 C 2.386373 1.527510 0.000000 4 O 2.835347 2.412356 1.214462 0.000000 5 C 2.471827 1.534894 2.593428 3.729491 0.000000 6 C 3.840250 2.573992 3.300790 4.427748 1.531958 7 C 5.006602 3.935678 4.680774 5.858145 2.551659 8 N 6.242180 5.024909 5.613312 6.725728 3.823194 9 C 7.326725 6.196005 6.831560 7.967920 4.887424 10 N 8.540342 7.332168 7.892849 8.970985 6.131862 11 N 7.681355 6.736868 7.467736 8.656547 5.281254 12 O 3.405506 2.422232 1.343400 2.240709 2.765305 13 H 1.019356 2.039258 2.481916 2.456775 3.349344 14 H 1.018841 2.044303 3.276702 3.735394 2.718264 15 H 2.155805 1.106810 2.095819 2.693652 2.158919 16 H 2.559458 2.137099 3.483426 4.514149 1.100094 17 H 2.801536 2.157355 2.757910 3.921201 1.095709 18 H 4.069761 2.813235 3.694733 4.667984 2.172191 19 H 4.241540 2.836634 3.025774 4.104670 2.172024 20 H 5.178219 4.212358 4.762573 5.972740 2.768309 21 H 5.026085 4.190043 5.211899 6.372605 2.756926 22 H 8.493190 7.192127 7.641534 8.648104 6.146950 23 H 9.299040 8.097476 8.572250 9.666166 6.849738 24 H 8.481063 7.576821 8.386909 9.567725 6.130231 25 H 6.998441 6.191252 7.021035 8.223800 4.685100 26 H 4.088731 3.238659 1.865343 2.261569 3.738334 6 7 8 9 10 6 C 0.000000 7 C 1.531901 0.000000 8 N 2.451172 1.451773 0.000000 9 C 3.643935 2.348527 1.280835 0.000000 10 N 4.764633 3.656229 2.329133 1.408437 0.000000 11 N 4.339160 2.829804 2.397582 1.389301 2.324010 12 O 3.155425 4.296061 5.137132 6.297164 7.343641 13 H 4.590002 5.874350 7.031677 8.169402 9.330294 14 H 4.030924 5.075424 6.315617 7.330486 8.539533 15 H 2.673836 4.135130 5.008490 6.216445 7.220457 16 H 2.159498 2.779580 4.114119 5.023455 6.302815 17 H 2.176014 2.796920 4.139373 5.095601 6.407816 18 H 1.098888 2.148002 2.663233 3.845596 4.779974 19 H 1.095583 2.144226 2.665581 3.909789 4.885861 20 H 2.155759 1.105708 2.120947 2.732512 4.083027 21 H 2.158059 1.109426 2.131212 2.650085 3.969999 22 H 4.674235 3.845826 2.398904 1.995906 1.016930 23 H 5.525248 4.331972 3.082052 2.039736 1.019204 24 H 5.191275 3.710907 3.176284 2.018592 2.442682 25 H 3.992527 2.480054 2.604903 2.026114 3.212478 26 H 4.057246 5.170276 5.897163 7.046155 8.017313 11 12 13 14 15 11 N 0.000000 12 O 6.911370 0.000000 13 H 8.607790 3.696775 0.000000 14 H 7.623710 4.276518 1.636976 0.000000 15 H 6.915117 3.073304 2.441420 2.403997 0.000000 16 H 5.237493 3.822010 3.528600 2.392078 2.593926 17 H 5.311568 2.557542 3.689351 3.225808 3.051585 18 H 4.697202 3.837027 4.716036 4.093111 2.467288 19 H 4.758357 2.577837 4.853210 4.645368 2.947711 20 H 2.868498 4.146095 6.075368 5.369517 4.659953 21 H 2.765636 5.027829 5.956531 4.884175 4.369097 22 H 3.194299 7.108158 9.204878 8.546734 6.979775 23 H 2.530292 7.902632 10.107563 9.343083 8.065768 24 H 1.013004 7.885727 9.414375 8.338893 7.691629 25 H 1.011518 6.539971 7.961922 6.899248 6.462194 26 H 7.700654 0.976560 4.190031 5.026089 3.801447 16 17 18 19 20 16 H 0.000000 17 H 1.755769 0.000000 18 H 2.514851 3.084538 0.000000 19 H 3.073131 2.540771 1.759724 0.000000 20 H 3.098801 2.559844 3.056881 2.489156 0.000000 21 H 2.525126 3.087151 2.503466 3.055940 1.767516 22 H 6.437190 6.503009 4.580116 4.636534 4.371867 23 H 7.054710 6.998883 5.664018 5.563485 4.543366 24 H 5.976916 6.220482 5.419564 5.667025 3.847556 25 H 4.518849 4.661180 4.438436 4.567450 2.420680 26 H 4.786052 3.485564 4.688013 3.347612 4.970810 21 22 23 24 25 21 H 0.000000 22 H 4.329865 0.000000 23 H 4.679497 1.676092 0.000000 24 H 3.472136 3.431513 2.531757 0.000000 25 H 2.156273 3.993378 3.524637 1.673089 0.000000 26 H 5.959530 7.716856 8.527073 8.687284 7.382851 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.416493 1.647488 -0.135062 2 6 0 -2.457720 0.568523 -0.435705 3 6 0 -3.122858 -0.712317 0.064622 4 8 0 -4.227754 -1.064549 -0.296008 5 6 0 -1.084422 0.887467 0.171111 6 6 0 0.060095 0.035891 -0.387275 7 6 0 1.420554 0.403448 0.213372 8 7 0 2.467266 -0.425452 -0.356685 9 6 0 3.684703 -0.155003 -0.064725 10 7 0 4.731349 -0.847890 -0.703580 11 7 0 4.151894 0.780311 0.850196 12 8 0 -2.400554 -1.415590 0.952545 13 1 0 -4.326710 1.381004 -0.508663 14 1 0 -3.128588 2.489730 -0.630819 15 1 0 -2.332327 0.404285 -1.523055 16 1 0 -0.876934 1.948673 -0.031364 17 1 0 -1.143762 0.790404 1.260898 18 1 0 0.121463 0.150447 -1.478451 19 1 0 -0.124538 -1.026511 -0.193585 20 1 0 1.364730 0.282708 1.311050 21 1 0 1.603992 1.483123 0.035954 22 1 0 4.348560 -1.600495 -1.270332 23 1 0 5.434460 -1.203246 -0.056948 24 1 0 5.023923 1.214470 0.572259 25 1 0 3.465455 1.470876 1.124219 26 1 0 -2.943492 -2.193591 1.184068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3752668 0.2869098 0.2705960 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 703.8061316885 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.518606579 A.U. after 12 cycles Convg = 0.9279D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005733788 RMS 0.000948314 Step number 13 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.15D-01 RLast= 3.69D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00232 0.00234 0.00516 0.00725 0.01102 Eigenvalues --- 0.01685 0.01820 0.02906 0.03178 0.03266 Eigenvalues --- 0.03407 0.03447 0.03527 0.03971 0.04210 Eigenvalues --- 0.04514 0.04616 0.04724 0.04733 0.04822 Eigenvalues --- 0.05026 0.05195 0.06139 0.07294 0.08304 Eigenvalues --- 0.08602 0.11431 0.12236 0.12508 0.13908 Eigenvalues --- 0.15776 0.15867 0.15975 0.16015 0.16038 Eigenvalues --- 0.16639 0.17112 0.18436 0.18969 0.21933 Eigenvalues --- 0.22207 0.22767 0.24554 0.24926 0.25495 Eigenvalues --- 0.25918 0.27365 0.27444 0.28057 0.29976 Eigenvalues --- 0.34265 0.34364 0.34376 0.34388 0.34403 Eigenvalues --- 0.34498 0.34696 0.36313 0.38140 0.43962 Eigenvalues --- 0.43993 0.45622 0.60156 0.61013 0.61174 Eigenvalues --- 0.61412 0.65808 0.69161 0.74463 0.76908 Eigenvalues --- 0.87919 0.985171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.100 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01762766 RMS(Int)= 0.00027704 Iteration 2 RMS(Cart)= 0.00026950 RMS(Int)= 0.00016100 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00016100 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78617 -0.00082 0.00000 -0.00228 -0.00228 2.78390 R2 1.92630 -0.00004 0.00000 -0.00017 -0.00017 1.92613 R3 1.92533 -0.00004 0.00000 -0.00002 -0.00002 1.92531 R4 2.88657 0.00116 0.00000 0.00247 0.00247 2.88904 R5 2.90053 -0.00018 0.00000 -0.00255 -0.00255 2.89798 R6 2.09157 0.00013 0.00000 0.00029 0.00029 2.09186 R7 2.29500 -0.00107 0.00000 -0.00217 -0.00217 2.29283 R8 2.53866 0.00546 0.00000 0.01064 0.01064 2.54930 R9 2.89498 0.00052 0.00000 0.00151 0.00151 2.89649 R10 2.07888 -0.00009 0.00000 0.00011 0.00011 2.07899 R11 2.07059 0.00008 0.00000 0.00043 0.00043 2.07102 R12 2.89487 -0.00011 0.00000 -0.00035 -0.00035 2.89452 R13 2.07660 -0.00015 0.00000 -0.00038 -0.00038 2.07622 R14 2.07035 -0.00020 0.00000 -0.00058 -0.00058 2.06978 R15 2.74345 0.00105 0.00000 0.00222 0.00222 2.74567 R16 2.08949 -0.00069 0.00000 -0.00158 -0.00158 2.08790 R17 2.09651 -0.00041 0.00000 -0.00131 -0.00131 2.09520 R18 2.42043 -0.00033 0.00000 0.00021 0.00021 2.42064 R19 2.66156 -0.00393 0.00000 -0.00628 -0.00628 2.65528 R20 2.62540 0.00573 0.00000 0.00326 0.00326 2.62866 R21 1.92172 -0.00195 0.00000 -0.00334 -0.00334 1.91838 R22 1.92602 -0.00256 0.00000 -0.00433 -0.00433 1.92169 R23 1.91430 0.00103 0.00000 -0.00031 -0.00031 1.91399 R24 1.91149 0.00082 0.00000 -0.00063 -0.00063 1.91087 R25 1.84543 0.00010 0.00000 0.00036 0.00036 1.84580 A1 1.89085 0.00018 0.00000 0.00209 0.00209 1.89294 A2 1.89862 0.00021 0.00000 0.00234 0.00233 1.90095 A3 1.86513 -0.00007 0.00000 0.00059 0.00059 1.86571 A4 1.83763 -0.00024 0.00000 0.00005 0.00005 1.83768 A5 1.92745 -0.00029 0.00000 -0.00155 -0.00155 1.92590 A6 1.96340 0.00029 0.00000 0.00234 0.00234 1.96574 A7 2.02010 0.00056 0.00000 0.00031 0.00031 2.02041 A8 1.82006 -0.00009 0.00000 0.00054 0.00054 1.82060 A9 1.89427 -0.00019 0.00000 -0.00137 -0.00137 1.89291 A10 2.14372 -0.00067 0.00000 -0.00016 -0.00019 2.14352 A11 2.00571 0.00032 0.00000 -0.00129 -0.00132 2.00440 A12 2.13364 0.00036 0.00000 0.00165 0.00162 2.13526 A13 1.99197 0.00058 0.00000 0.00250 0.00250 1.99447 A14 1.87176 -0.00027 0.00000 -0.00322 -0.00322 1.86854 A15 1.90323 -0.00028 0.00000 -0.00181 -0.00182 1.90142 A16 1.90523 -0.00015 0.00000 -0.00085 -0.00085 1.90437 A17 1.93236 -0.00002 0.00000 0.00223 0.00223 1.93459 A18 1.85326 0.00012 0.00000 0.00088 0.00088 1.85414 A19 1.96838 0.00004 0.00000 0.00000 0.00000 1.96839 A20 1.92379 -0.00012 0.00000 -0.00106 -0.00106 1.92273 A21 1.92697 0.00010 0.00000 0.00088 0.00088 1.92786 A22 1.89097 0.00004 0.00000 -0.00065 -0.00065 1.89032 A23 1.88916 -0.00006 0.00000 0.00036 0.00036 1.88952 A24 1.86090 0.00000 0.00000 0.00049 0.00049 1.86139 A25 1.92767 -0.00029 0.00000 -0.00196 -0.00196 1.92571 A26 1.89463 0.00032 0.00000 0.00184 0.00183 1.89647 A27 1.89403 0.00012 0.00000 0.00128 0.00128 1.89532 A28 1.94321 -0.00021 0.00000 -0.00279 -0.00279 1.94042 A29 1.95373 0.00001 0.00000 -0.00101 -0.00101 1.95271 A30 1.84769 0.00010 0.00000 0.00301 0.00301 1.85070 A31 2.06603 0.00174 0.00000 0.00476 0.00476 2.07079 A32 2.09332 -0.00022 0.00000 -0.00114 -0.00114 2.09218 A33 2.22925 0.00012 0.00000 -0.00179 -0.00179 2.22747 A34 1.96061 0.00009 0.00000 0.00293 0.00293 1.96353 A35 1.91469 -0.00048 0.00000 -0.00112 -0.00112 1.91357 A36 1.97839 -0.00058 0.00000 0.00078 0.00078 1.97917 A37 1.93396 0.00033 0.00000 0.00242 0.00242 1.93637 A38 1.97940 0.00094 0.00000 0.02450 0.02370 2.00310 A39 1.99304 0.00082 0.00000 0.01944 0.01865 2.01169 A40 1.94541 -0.00008 0.00000 0.01843 0.01729 1.96270 A41 1.84921 0.00003 0.00000 0.00032 0.00032 1.84953 D1 -0.89752 0.00026 0.00000 0.00174 0.00174 -0.89578 D2 -3.08995 -0.00009 0.00000 0.00226 0.00227 -3.08769 D3 1.07390 0.00017 0.00000 0.00351 0.00351 1.07742 D4 -2.91895 0.00014 0.00000 -0.00134 -0.00134 -2.92029 D5 1.17181 -0.00022 0.00000 -0.00081 -0.00081 1.17099 D6 -0.94752 0.00004 0.00000 0.00044 0.00044 -0.94708 D7 0.96470 0.00018 0.00000 -0.00308 -0.00309 0.96161 D8 -2.16102 -0.00041 0.00000 -0.01690 -0.01690 -2.17791 D9 3.09840 -0.00002 0.00000 -0.00483 -0.00483 3.09357 D10 -0.02731 -0.00061 0.00000 -0.01865 -0.01865 -0.04596 D11 -1.10546 -0.00001 0.00000 -0.00599 -0.00599 -1.11145 D12 2.05202 -0.00060 0.00000 -0.01980 -0.01980 2.03221 D13 -2.87163 -0.00014 0.00000 -0.01704 -0.01704 -2.88866 D14 -0.75908 -0.00016 0.00000 -0.01882 -0.01882 -0.77790 D15 1.24066 -0.00031 0.00000 -0.02036 -0.02036 1.22030 D16 1.32631 -0.00000 0.00000 -0.01613 -0.01613 1.31018 D17 -2.84433 -0.00002 0.00000 -0.01791 -0.01791 -2.86224 D18 -0.84459 -0.00017 0.00000 -0.01946 -0.01945 -0.86405 D19 -0.71183 -0.00010 0.00000 -0.01604 -0.01604 -0.72787 D20 1.40072 -0.00012 0.00000 -0.01782 -0.01782 1.38290 D21 -2.88273 -0.00027 0.00000 -0.01937 -0.01936 -2.90209 D22 3.13685 0.00026 0.00000 0.00520 0.00520 -3.14113 D23 0.01103 -0.00031 0.00000 -0.00851 -0.00852 0.00252 D24 3.11646 -0.00002 0.00000 0.00260 0.00260 3.11906 D25 1.00056 -0.00001 0.00000 0.00419 0.00419 1.00475 D26 -1.05086 0.00000 0.00000 0.00370 0.00370 -1.04716 D27 1.02260 0.00005 0.00000 0.00568 0.00568 1.02828 D28 -1.09331 0.00006 0.00000 0.00727 0.00727 -1.08604 D29 3.13846 0.00008 0.00000 0.00677 0.00677 -3.13795 D30 -1.01148 0.00002 0.00000 0.00383 0.00383 -1.00765 D31 -3.12738 0.00003 0.00000 0.00542 0.00542 -3.12196 D32 1.10438 0.00004 0.00000 0.00492 0.00493 1.10931 D33 -3.13436 0.00002 0.00000 -0.00000 -0.00000 -3.13436 D34 1.01380 0.00026 0.00000 0.00350 0.00350 1.01730 D35 -0.98665 -0.00007 0.00000 -0.00168 -0.00168 -0.98833 D36 -0.99991 -0.00008 0.00000 -0.00180 -0.00180 -1.00171 D37 -3.13494 0.00016 0.00000 0.00170 0.00170 -3.13323 D38 1.14780 -0.00018 0.00000 -0.00347 -0.00348 1.14433 D39 1.01161 -0.00009 0.00000 -0.00138 -0.00138 1.01024 D40 -1.12342 0.00015 0.00000 0.00212 0.00213 -1.12129 D41 -3.12386 -0.00019 0.00000 -0.00305 -0.00305 -3.12692 D42 3.01811 -0.00020 0.00000 -0.00713 -0.00713 3.01098 D43 -1.15881 -0.00014 0.00000 -0.00799 -0.00799 -1.16680 D44 0.90554 -0.00015 0.00000 -0.00671 -0.00671 0.89883 D45 -3.02875 0.00004 0.00000 0.00114 0.00114 -3.02761 D46 0.11500 0.00000 0.00000 -0.00440 -0.00440 0.11060 D47 -0.12603 -0.00052 0.00000 -0.02336 -0.02336 -0.14939 D48 -2.29801 -0.00016 0.00000 -0.02624 -0.02624 -2.32425 D49 3.01372 -0.00049 0.00000 -0.01862 -0.01862 2.99510 D50 0.84174 -0.00013 0.00000 -0.02150 -0.02150 0.82025 D51 -2.55144 -0.00067 0.00000 -0.04057 -0.04094 -2.59238 D52 -0.29696 0.00086 0.00000 0.02667 0.02704 -0.26992 D53 0.59217 -0.00070 0.00000 -0.04576 -0.04613 0.54604 D54 2.84665 0.00083 0.00000 0.02148 0.02185 2.86850 Item Value Threshold Converged? Maximum Force 0.005734 0.002500 NO RMS Force 0.000948 0.001667 YES Maximum Displacement 0.085387 0.010000 NO RMS Displacement 0.017648 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.473176 0.000000 3 C 2.386518 1.528816 0.000000 4 O 2.833856 2.412443 1.213314 0.000000 5 C 2.468401 1.533545 2.593639 3.728203 0.000000 6 C 3.841567 2.575612 3.294680 4.423592 1.532755 7 C 5.005695 3.936155 4.675651 5.853865 2.552170 8 N 6.243087 5.025680 5.604370 6.718692 3.823773 9 C 7.330265 6.198819 6.826303 7.963548 4.891377 10 N 8.538161 7.327786 7.877691 8.956862 6.129262 11 N 7.686626 6.742808 7.471031 8.659674 5.288655 12 O 3.416676 2.426969 1.349032 2.245725 2.767203 13 H 1.019265 2.039591 2.482621 2.456129 3.347107 14 H 1.018830 2.044855 3.278155 3.735323 2.716172 15 H 2.156499 1.106963 2.097473 2.696670 2.156832 16 H 2.560084 2.133540 3.484261 4.512548 1.100154 17 H 2.786837 2.154998 2.763767 3.922821 1.095934 18 H 4.077952 2.816560 3.687931 4.664659 2.171973 19 H 4.239441 2.838134 3.016913 4.098639 2.173136 20 H 5.174516 4.213883 4.760888 5.970402 2.771560 21 H 5.030072 4.192063 5.210128 6.371123 2.758918 22 H 8.490154 7.186058 7.618524 8.627205 6.141559 23 H 9.302131 8.101916 8.571003 9.666339 6.854351 24 H 8.510104 7.604179 8.405847 9.587241 6.157720 25 H 7.016397 6.211069 7.037210 8.239770 4.705476 26 H 4.100030 3.243475 1.870569 2.268493 3.740265 6 7 8 9 10 6 C 0.000000 7 C 1.531714 0.000000 8 N 2.450296 1.452947 0.000000 9 C 3.644813 2.352958 1.280946 0.000000 10 N 4.758852 3.655921 2.325543 1.405116 0.000000 11 N 4.342726 2.835051 2.398193 1.391026 2.324949 12 O 3.131401 4.275912 5.104216 6.271315 7.303743 13 H 4.593126 5.875066 7.034499 8.174247 9.329245 14 H 4.039013 5.080326 6.325091 7.341404 8.546800 15 H 2.680458 4.139477 5.015109 6.222280 7.219707 16 H 2.159615 2.782008 4.116067 5.029037 6.302149 17 H 2.178493 2.797904 4.141606 5.102794 6.409333 18 H 1.098687 2.147206 2.661813 3.842577 4.770337 19 H 1.095278 2.144106 2.663605 3.910095 4.878570 20 H 2.156339 1.104871 2.119362 2.738023 4.083769 21 H 2.158339 1.108732 2.130992 2.652171 3.968890 22 H 4.666752 3.843025 2.394287 1.990919 1.015165 23 H 5.527764 4.335772 3.083973 2.035515 1.016914 24 H 5.215458 3.735290 3.195784 2.035029 2.455132 25 H 4.011326 2.498569 2.619324 2.039112 3.221615 26 H 4.034359 5.149617 5.861656 7.017053 7.972362 11 12 13 14 15 11 N 0.000000 12 O 6.902766 0.000000 13 H 8.614100 3.708451 0.000000 14 H 7.632273 4.286660 1.637251 0.000000 15 H 6.920761 3.071109 2.445269 2.406805 0.000000 16 H 5.245505 3.828576 3.528085 2.390733 2.581816 17 H 5.323524 2.578067 3.677315 3.209021 3.050946 18 H 4.694210 3.808587 4.726539 4.110497 2.475039 19 H 4.763995 2.541281 4.853331 4.650572 2.958422 20 H 2.880366 4.135296 6.072914 5.369418 4.665375 21 H 2.765162 5.015888 5.961463 4.892950 4.370849 22 H 3.192052 7.052067 9.203460 8.557261 6.982222 23 H 2.523541 7.880211 10.112843 9.352071 8.073630 24 H 1.012839 7.886331 9.444658 8.375177 7.721566 25 H 1.011187 6.545223 7.981107 6.920682 6.483519 26 H 7.690475 0.976753 4.202482 5.036493 3.800676 16 17 18 19 20 16 H 0.000000 17 H 1.756578 0.000000 18 H 2.511123 3.085703 0.000000 19 H 3.073498 2.545891 1.759639 0.000000 20 H 3.106063 2.564267 3.056441 2.489435 0.000000 21 H 2.529746 3.088084 2.501985 3.055803 1.768298 22 H 6.436315 6.498018 4.575228 4.622841 4.363257 23 H 7.057525 7.009154 5.660722 5.569663 4.550538 24 H 6.009308 6.245897 5.443230 5.687229 3.866942 25 H 4.542252 4.679822 4.455188 4.585059 2.436826 26 H 4.792677 3.504461 4.659808 3.312974 4.959171 21 22 23 24 25 21 H 0.000000 22 H 4.330997 0.000000 23 H 4.676043 1.674146 0.000000 24 H 3.499358 3.445398 2.511011 0.000000 25 H 2.174083 4.001993 3.519991 1.682469 0.000000 26 H 5.947023 7.653061 8.501297 8.683711 7.386148 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.422470 1.645299 -0.129924 2 6 0 -2.462169 0.571075 -0.436704 3 6 0 -3.119668 -0.713670 0.067679 4 8 0 -4.225644 -1.068009 -0.283592 5 6 0 -1.088632 0.896559 0.162641 6 6 0 0.056739 0.036315 -0.382743 7 6 0 1.416347 0.410858 0.215029 8 7 0 2.462257 -0.428389 -0.344248 9 6 0 3.682570 -0.156646 -0.065294 10 7 0 4.719227 -0.862547 -0.698853 11 7 0 4.157137 0.798587 0.827606 12 8 0 -2.376173 -1.426652 0.938747 13 1 0 -4.335068 1.376495 -0.495725 14 1 0 -3.142102 2.490343 -0.625209 15 1 0 -2.339846 0.407024 -1.524588 16 1 0 -0.882062 1.954115 -0.059271 17 1 0 -1.149235 0.818696 1.254125 18 1 0 0.120046 0.138181 -1.474865 19 1 0 -0.128645 -1.023297 -0.176615 20 1 0 1.361751 0.302047 1.313172 21 1 0 1.602785 1.486752 0.022724 22 1 0 4.330643 -1.634953 -1.230785 23 1 0 5.437282 -1.188264 -0.056653 24 1 0 5.047245 1.210525 0.574903 25 1 0 3.480111 1.490763 1.119202 26 1 0 -2.912542 -2.208738 1.172623 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3710600 0.2876297 0.2707376 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 703.8167343637 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.518807943 A.U. after 11 cycles Convg = 0.5896D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002150504 RMS 0.000363790 Step number 14 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 1.15D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00232 0.00234 0.00519 0.00683 0.00912 Eigenvalues --- 0.01692 0.01882 0.02909 0.03128 0.03257 Eigenvalues --- 0.03404 0.03476 0.03594 0.03982 0.04128 Eigenvalues --- 0.04516 0.04620 0.04727 0.04741 0.04834 Eigenvalues --- 0.05047 0.05211 0.06116 0.07303 0.08303 Eigenvalues --- 0.08646 0.11415 0.12249 0.12525 0.13907 Eigenvalues --- 0.15827 0.15889 0.16013 0.16027 0.16169 Eigenvalues --- 0.16672 0.17221 0.18406 0.19308 0.21932 Eigenvalues --- 0.22190 0.22955 0.24549 0.24973 0.25674 Eigenvalues --- 0.26377 0.27410 0.27781 0.28474 0.30064 Eigenvalues --- 0.34255 0.34333 0.34369 0.34384 0.34404 Eigenvalues --- 0.34485 0.34718 0.36354 0.37641 0.43965 Eigenvalues --- 0.43990 0.45421 0.59667 0.60406 0.61139 Eigenvalues --- 0.61276 0.64790 0.66744 0.73406 0.76504 Eigenvalues --- 0.78184 0.983811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.190 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.06910 -0.06910 Cosine: 0.958 > 0.500 Length: 1.044 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01612247 RMS(Int)= 0.00016028 Iteration 2 RMS(Cart)= 0.00020317 RMS(Int)= 0.00002140 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002140 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78390 -0.00041 -0.00016 -0.00156 -0.00172 2.78218 R2 1.92613 -0.00002 -0.00001 -0.00008 -0.00009 1.92604 R3 1.92531 -0.00009 -0.00000 -0.00019 -0.00019 1.92512 R4 2.88904 0.00060 0.00017 0.00197 0.00214 2.89118 R5 2.89798 0.00072 -0.00018 0.00093 0.00075 2.89873 R6 2.09186 0.00012 0.00002 0.00055 0.00057 2.09242 R7 2.29283 -0.00033 -0.00015 -0.00045 -0.00060 2.29223 R8 2.54930 0.00110 0.00074 0.00186 0.00260 2.55190 R9 2.89649 0.00017 0.00010 0.00076 0.00087 2.89735 R10 2.07899 -0.00006 0.00001 -0.00011 -0.00011 2.07888 R11 2.07102 -0.00001 0.00003 0.00020 0.00023 2.07124 R12 2.89452 -0.00005 -0.00002 -0.00026 -0.00028 2.89424 R13 2.07622 -0.00002 -0.00003 -0.00008 -0.00010 2.07612 R14 2.06978 -0.00025 -0.00004 -0.00061 -0.00065 2.06912 R15 2.74567 0.00019 0.00015 0.00152 0.00167 2.74735 R16 2.08790 -0.00020 -0.00011 -0.00111 -0.00122 2.08669 R17 2.09520 -0.00012 -0.00009 -0.00056 -0.00065 2.09455 R18 2.42064 -0.00062 0.00001 -0.00124 -0.00123 2.41941 R19 2.65528 -0.00176 -0.00043 -0.00169 -0.00213 2.65316 R20 2.62866 0.00215 0.00023 0.00660 0.00682 2.63548 R21 1.91838 -0.00050 -0.00023 -0.00078 -0.00101 1.91737 R22 1.92169 -0.00071 -0.00030 -0.00124 -0.00154 1.92015 R23 1.91399 0.00017 -0.00002 0.00159 0.00157 1.91556 R24 1.91087 0.00011 -0.00004 0.00138 0.00134 1.91221 R25 1.84580 -0.00017 0.00003 0.00039 0.00041 1.84621 A1 1.89294 0.00006 0.00014 0.00082 0.00097 1.89391 A2 1.90095 0.00003 0.00016 0.00114 0.00130 1.90226 A3 1.86571 -0.00000 0.00004 0.00064 0.00067 1.86639 A4 1.83768 -0.00045 0.00000 -0.00054 -0.00054 1.83714 A5 1.92590 -0.00023 -0.00011 -0.00095 -0.00106 1.92485 A6 1.96574 0.00020 0.00016 0.00095 0.00111 1.96685 A7 2.02041 0.00088 0.00002 0.00273 0.00275 2.02316 A8 1.82060 -0.00019 0.00004 -0.00098 -0.00094 1.81966 A9 1.89291 -0.00018 -0.00009 -0.00107 -0.00117 1.89174 A10 2.14352 -0.00019 -0.00001 -0.00066 -0.00067 2.14285 A11 2.00440 0.00055 -0.00009 0.00081 0.00072 2.00511 A12 2.13526 -0.00036 0.00011 -0.00015 -0.00004 2.13522 A13 1.99447 0.00063 0.00017 0.00253 0.00270 1.99717 A14 1.86854 -0.00012 -0.00022 -0.00178 -0.00200 1.86654 A15 1.90142 -0.00018 -0.00013 0.00012 -0.00002 1.90140 A16 1.90437 -0.00035 -0.00006 -0.00208 -0.00213 1.90224 A17 1.93459 -0.00008 0.00015 0.00142 0.00157 1.93616 A18 1.85414 0.00007 0.00006 -0.00056 -0.00050 1.85365 A19 1.96839 -0.00008 0.00000 -0.00019 -0.00019 1.96820 A20 1.92273 -0.00007 -0.00007 -0.00136 -0.00143 1.92130 A21 1.92786 0.00013 0.00006 0.00116 0.00122 1.92908 A22 1.89032 0.00006 -0.00005 -0.00030 -0.00034 1.88998 A23 1.88952 -0.00002 0.00002 0.00048 0.00051 1.89003 A24 1.86139 -0.00001 0.00003 0.00023 0.00026 1.86165 A25 1.92571 -0.00015 -0.00014 -0.00093 -0.00106 1.92464 A26 1.89647 0.00010 0.00013 0.00124 0.00136 1.89783 A27 1.89532 0.00012 0.00009 0.00110 0.00119 1.89650 A28 1.94042 -0.00004 -0.00019 -0.00183 -0.00202 1.93840 A29 1.95271 -0.00001 -0.00007 -0.00045 -0.00052 1.95219 A30 1.85070 -0.00001 0.00021 0.00106 0.00126 1.85196 A31 2.07079 0.00008 0.00033 0.00218 0.00251 2.07330 A32 2.09218 0.00038 -0.00008 0.00229 0.00221 2.09439 A33 2.22747 -0.00031 -0.00012 -0.00017 -0.00030 2.22717 A34 1.96353 -0.00006 0.00020 -0.00211 -0.00191 1.96162 A35 1.91357 -0.00005 -0.00008 -0.00161 -0.00169 1.91188 A36 1.97917 -0.00029 0.00005 -0.00360 -0.00355 1.97561 A37 1.93637 0.00008 0.00017 -0.00016 0.00000 1.93637 A38 2.00310 -0.00034 0.00164 -0.00796 -0.00643 1.99667 A39 2.01169 -0.00025 0.00129 -0.00544 -0.00425 2.00744 A40 1.96270 0.00020 0.00119 -0.00487 -0.00383 1.95887 A41 1.84953 -0.00034 0.00002 -0.00105 -0.00102 1.84851 D1 -0.89578 0.00041 0.00012 0.01298 0.01310 -0.88268 D2 -3.08769 -0.00024 0.00016 0.01056 0.01072 -3.07697 D3 1.07742 0.00003 0.00024 0.01196 0.01221 1.08962 D4 -2.92029 0.00036 -0.00009 0.01116 0.01107 -2.90922 D5 1.17099 -0.00029 -0.00006 0.00874 0.00869 1.17968 D6 -0.94708 -0.00002 0.00003 0.01014 0.01017 -0.93691 D7 0.96161 -0.00026 -0.00021 -0.02770 -0.02792 0.93369 D8 -2.17791 -0.00014 -0.00117 -0.02934 -0.03051 -2.20843 D9 3.09357 -0.00034 -0.00033 -0.02761 -0.02794 3.06562 D10 -0.04596 -0.00022 -0.00129 -0.02925 -0.03054 -0.07650 D11 -1.11145 -0.00021 -0.00041 -0.02809 -0.02851 -1.13995 D12 2.03221 -0.00008 -0.00137 -0.02973 -0.03110 2.00111 D13 -2.88866 0.00005 -0.00118 -0.00609 -0.00726 -2.89593 D14 -0.77790 -0.00008 -0.00130 -0.00838 -0.00968 -0.78758 D15 1.22030 -0.00015 -0.00141 -0.00989 -0.01130 1.20899 D16 1.31018 0.00020 -0.00111 -0.00655 -0.00767 1.30251 D17 -2.86224 0.00007 -0.00124 -0.00885 -0.01009 -2.87233 D18 -0.86405 0.00000 -0.00134 -0.01036 -0.01170 -0.87575 D19 -0.72787 0.00003 -0.00111 -0.00624 -0.00734 -0.73521 D20 1.38290 -0.00010 -0.00123 -0.00853 -0.00976 1.37313 D21 -2.90209 -0.00017 -0.00134 -0.01004 -0.01138 -2.91347 D22 -3.14113 -0.00003 0.00036 0.00225 0.00261 -3.13853 D23 0.00252 0.00009 -0.00059 0.00061 0.00003 0.00254 D24 3.11906 -0.00006 0.00018 0.00048 0.00066 3.11972 D25 1.00475 -0.00003 0.00029 0.00196 0.00224 1.00699 D26 -1.04716 -0.00005 0.00026 0.00180 0.00206 -1.04511 D27 1.02828 -0.00006 0.00039 0.00258 0.00297 1.03125 D28 -1.08604 -0.00003 0.00050 0.00405 0.00456 -1.08148 D29 -3.13795 -0.00005 0.00047 0.00390 0.00437 -3.13358 D30 -1.00765 0.00011 0.00026 0.00368 0.00394 -1.00371 D31 -3.12196 0.00014 0.00037 0.00515 0.00553 -3.11643 D32 1.10931 0.00012 0.00034 0.00500 0.00534 1.11465 D33 -3.13436 0.00005 -0.00000 0.00283 0.00283 -3.13154 D34 1.01730 0.00013 0.00024 0.00488 0.00512 1.02242 D35 -0.98833 0.00003 -0.00012 0.00239 0.00228 -0.98605 D36 -1.00171 -0.00005 -0.00012 0.00077 0.00064 -1.00106 D37 -3.13323 0.00003 0.00012 0.00282 0.00294 -3.13030 D38 1.14433 -0.00008 -0.00024 0.00034 0.00010 1.14442 D39 1.01024 -0.00004 -0.00010 0.00114 0.00104 1.01128 D40 -1.12129 0.00004 0.00015 0.00319 0.00333 -1.11796 D41 -3.12692 -0.00007 -0.00021 0.00070 0.00049 -3.12642 D42 3.01098 -0.00013 -0.00049 -0.01599 -0.01649 2.99449 D43 -1.16680 -0.00013 -0.00055 -0.01626 -0.01681 -1.18361 D44 0.89883 -0.00017 -0.00046 -0.01644 -0.01691 0.88192 D45 -3.02761 -0.00001 0.00008 0.00111 0.00118 -3.02643 D46 0.11060 0.00011 -0.00030 0.00490 0.00460 0.11520 D47 -0.14939 -0.00011 -0.00161 0.00423 0.00262 -0.14677 D48 -2.32425 0.00004 -0.00181 0.00832 0.00650 -2.31774 D49 2.99510 -0.00021 -0.00129 0.00098 -0.00030 2.99480 D50 0.82025 -0.00006 -0.00149 0.00506 0.00358 0.82382 D51 -2.59238 0.00033 -0.00283 0.02139 0.01851 -2.57387 D52 -0.26992 -0.00001 0.00187 -0.00053 0.00139 -0.26853 D53 0.54604 0.00044 -0.00319 0.02495 0.02171 0.56775 D54 2.86850 0.00010 0.00151 0.00303 0.00459 2.87309 Item Value Threshold Converged? Maximum Force 0.002151 0.002500 YES RMS Force 0.000364 0.001667 YES Maximum Displacement 0.078560 0.010000 NO RMS Displacement 0.016147 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472268 0.000000 3 C 2.386223 1.529948 0.000000 4 O 2.821391 2.412765 1.212995 0.000000 5 C 2.467084 1.533942 2.597173 3.729959 0.000000 6 C 3.843127 2.578577 3.297134 4.434249 1.533213 7 C 5.005200 3.938038 4.678839 5.862457 2.552268 8 N 6.243918 5.028298 5.607316 6.732326 3.824193 9 C 7.329754 6.200499 6.831849 7.977992 4.892104 10 N 8.536474 7.327850 7.880657 8.971966 6.128379 11 N 7.688380 6.748181 7.483977 8.677107 5.293427 12 O 3.430511 2.429628 1.350407 2.246648 2.774759 13 H 1.019215 2.039431 2.476792 2.436386 3.346302 14 H 1.018729 2.044885 3.277532 3.722672 2.719629 15 H 2.156707 1.107262 2.097923 2.706652 2.156529 16 H 2.560666 2.132333 3.487091 4.511185 1.100098 17 H 2.780127 2.155423 2.772517 3.923256 1.096054 18 H 4.082132 2.819792 3.688885 4.678706 2.171291 19 H 4.240518 2.841688 3.019778 4.113426 2.174163 20 H 5.174691 4.217478 4.766741 5.977512 2.774810 21 H 5.030254 4.193715 5.213283 6.377255 2.758794 22 H 8.488344 7.185439 7.618336 8.642351 6.139320 23 H 9.298917 8.101524 8.575189 9.682304 6.852087 24 H 8.498800 7.596538 8.408682 9.594197 6.151234 25 H 7.014351 6.212448 7.046213 8.250159 4.706767 26 H 4.110466 3.245581 1.871221 2.268725 3.747512 6 7 8 9 10 6 C 0.000000 7 C 1.531566 0.000000 8 N 2.449985 1.453833 0.000000 9 C 3.643920 2.354932 1.280297 0.000000 10 N 4.756732 3.657228 2.325482 1.403991 0.000000 11 N 4.345983 2.839907 2.400714 1.394637 2.325524 12 O 3.117924 4.269938 5.088558 6.264766 7.289244 13 H 4.596662 5.876220 7.037776 8.175891 9.330210 14 H 4.046066 5.086461 6.332138 7.345399 8.549547 15 H 2.685876 4.143392 5.020273 6.223352 7.219511 16 H 2.158401 2.781547 4.114657 5.025835 6.297122 17 H 2.180120 2.797735 4.143492 5.108083 6.413360 18 H 1.098633 2.146782 2.660455 3.835606 4.762484 19 H 1.094932 2.144098 2.663653 3.912678 4.879483 20 H 2.156746 1.104226 2.118210 2.745025 4.088252 21 H 2.158842 1.108390 2.131136 2.648604 3.966279 22 H 4.663576 3.842847 2.393188 1.988394 1.014631 23 H 5.524062 4.333085 3.079537 2.031596 1.016099 24 H 5.207795 3.732601 3.192524 2.034845 2.455800 25 H 4.010908 2.499535 2.618444 2.040236 3.221602 26 H 4.025538 5.147032 5.850499 7.015430 7.962944 11 12 13 14 15 11 N 0.000000 12 O 6.913917 0.000000 13 H 8.617569 3.713942 0.000000 14 H 7.636967 4.299629 1.637540 0.000000 15 H 6.923583 3.061112 2.450648 2.404774 0.000000 16 H 5.244759 3.839409 3.529754 2.395971 2.575694 17 H 5.333678 2.607172 3.669538 3.206387 3.051913 18 H 4.689444 3.786960 4.735144 4.119394 2.480781 19 H 4.772860 2.517855 4.855367 4.656297 2.966033 20 H 2.895233 4.140027 6.072645 5.376581 4.670591 21 H 2.759331 5.014622 5.964093 4.900156 4.373349 22 H 3.192279 7.027369 9.204702 8.560642 6.983250 23 H 2.520514 7.869137 10.112149 9.352878 8.073425 24 H 1.013669 7.890748 9.434979 8.364591 7.708274 25 H 1.011897 6.557424 7.980298 6.922012 6.481965 26 H 7.706691 0.976971 4.203965 5.045803 3.792813 16 17 18 19 20 16 H 0.000000 17 H 1.756301 0.000000 18 H 2.506704 3.086110 0.000000 19 H 3.072957 2.550512 1.759491 0.000000 20 H 3.111048 2.567846 3.056239 2.489080 0.000000 21 H 2.529277 3.085264 2.502405 3.055975 1.768351 22 H 6.430842 6.499687 4.568751 4.621057 4.363060 23 H 7.050688 7.011887 5.651790 5.570198 4.551061 24 H 5.994801 6.248567 5.423376 5.687934 3.879667 25 H 4.539153 4.685660 4.447448 4.589564 2.449713 26 H 4.802598 3.530052 4.642928 3.297375 4.966146 21 22 23 24 25 21 H 0.000000 22 H 4.329317 0.000000 23 H 4.668214 1.673035 0.000000 24 H 3.483396 3.444647 2.517992 0.000000 25 H 2.164104 4.000780 3.516689 1.681588 0.000000 26 H 5.947842 7.633029 8.496077 8.694381 7.402432 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.419788 1.647996 -0.128929 2 6 0 -2.462261 0.572798 -0.436604 3 6 0 -3.124045 -0.711791 0.066004 4 8 0 -4.241659 -1.047607 -0.264942 5 6 0 -1.087728 0.897406 0.161950 6 6 0 0.057999 0.031075 -0.374264 7 6 0 1.416221 0.407202 0.225282 8 7 0 2.462555 -0.436355 -0.328999 9 6 0 3.683965 -0.156996 -0.065793 10 7 0 4.718089 -0.866762 -0.696674 11 7 0 4.164755 0.812811 0.813597 12 8 0 -2.368342 -1.448124 0.908813 13 1 0 -4.335806 1.377055 -0.484318 14 1 0 -3.144293 2.490817 -0.630491 15 1 0 -2.339467 0.408618 -1.524720 16 1 0 -0.877922 1.952078 -0.070135 17 1 0 -1.150663 0.831200 1.254191 18 1 0 0.124676 0.127732 -1.466604 19 1 0 -0.129535 -1.026892 -0.163520 20 1 0 1.360970 0.301297 1.323029 21 1 0 1.605229 1.481590 0.029077 22 1 0 4.327383 -1.646411 -1.215300 23 1 0 5.437365 -1.183051 -0.052423 24 1 0 5.043070 1.233979 0.533052 25 1 0 3.484055 1.503422 1.102801 26 1 0 -2.909232 -2.227576 1.141979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3784316 0.2875191 0.2702181 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 703.6630528116 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.518889191 A.U. after 12 cycles Convg = 0.5611D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000900571 RMS 0.000186203 Step number 15 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 9.48D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00231 0.00233 0.00362 0.00634 0.00791 Eigenvalues --- 0.01692 0.01864 0.02726 0.03127 0.03260 Eigenvalues --- 0.03406 0.03485 0.03576 0.03979 0.04127 Eigenvalues --- 0.04523 0.04642 0.04730 0.04737 0.04876 Eigenvalues --- 0.05069 0.05310 0.06129 0.07306 0.08307 Eigenvalues --- 0.08681 0.11452 0.12241 0.12549 0.13905 Eigenvalues --- 0.15782 0.15957 0.16023 0.16041 0.16126 Eigenvalues --- 0.16873 0.17262 0.18349 0.19417 0.21988 Eigenvalues --- 0.22168 0.22932 0.24549 0.24900 0.25752 Eigenvalues --- 0.26573 0.27422 0.27904 0.29352 0.30145 Eigenvalues --- 0.34262 0.34333 0.34374 0.34383 0.34423 Eigenvalues --- 0.34509 0.34814 0.36371 0.37940 0.43961 Eigenvalues --- 0.43989 0.46340 0.60352 0.61117 0.61192 Eigenvalues --- 0.63224 0.65793 0.68661 0.73304 0.76440 Eigenvalues --- 0.77916 0.984531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.291 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.91578 -0.90820 -0.00758 Cosine: 0.965 > 0.500 Length: 1.034 GDIIS step was calculated using 3 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.02441739 RMS(Int)= 0.00040414 Iteration 2 RMS(Cart)= 0.00052272 RMS(Int)= 0.00001986 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00001986 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78218 -0.00017 -0.00159 -0.00081 -0.00239 2.77979 R2 1.92604 -0.00004 -0.00009 -0.00018 -0.00027 1.92576 R3 1.92512 -0.00006 -0.00017 -0.00015 -0.00032 1.92480 R4 2.89118 0.00003 0.00198 -0.00041 0.00157 2.89276 R5 2.89873 0.00054 0.00067 0.00086 0.00153 2.90026 R6 2.09242 0.00011 0.00052 0.00044 0.00096 2.09338 R7 2.29223 -0.00006 -0.00057 0.00001 -0.00056 2.29167 R8 2.55190 -0.00001 0.00246 0.00066 0.00312 2.55502 R9 2.89735 0.00000 0.00080 -0.00034 0.00046 2.89782 R10 2.07888 -0.00001 -0.00010 0.00001 -0.00009 2.07879 R11 2.07124 0.00001 0.00021 0.00011 0.00032 2.07156 R12 2.89424 -0.00000 -0.00026 -0.00007 -0.00033 2.89391 R13 2.07612 0.00004 -0.00010 0.00011 0.00001 2.07613 R14 2.06912 -0.00021 -0.00060 -0.00025 -0.00086 2.06827 R15 2.74735 -0.00021 0.00155 -0.00022 0.00133 2.74868 R16 2.08669 0.00005 -0.00113 -0.00006 -0.00119 2.08550 R17 2.09455 0.00002 -0.00060 -0.00010 -0.00070 2.09385 R18 2.41941 -0.00027 -0.00112 -0.00047 -0.00159 2.41782 R19 2.65316 -0.00090 -0.00199 -0.00187 -0.00386 2.64929 R20 2.63548 0.00036 0.00627 0.00223 0.00850 2.64398 R21 1.91737 0.00006 -0.00095 -0.00008 -0.00103 1.91634 R22 1.92015 0.00004 -0.00144 -0.00023 -0.00167 1.91848 R23 1.91556 -0.00028 0.00143 -0.00019 0.00125 1.91681 R24 1.91221 -0.00032 0.00122 -0.00036 0.00086 1.91307 R25 1.84621 -0.00035 0.00038 -0.00035 0.00003 1.84623 A1 1.89391 -0.00004 0.00090 -0.00021 0.00068 1.89459 A2 1.90226 -0.00000 0.00121 0.00065 0.00186 1.90412 A3 1.86639 0.00004 0.00062 0.00094 0.00156 1.86794 A4 1.83714 -0.00025 -0.00049 0.00123 0.00073 1.83788 A5 1.92485 -0.00015 -0.00098 -0.00052 -0.00150 1.92334 A6 1.96685 0.00008 0.00104 -0.00006 0.00097 1.96782 A7 2.02316 0.00055 0.00252 0.00032 0.00285 2.02601 A8 1.81966 -0.00009 -0.00086 -0.00048 -0.00134 1.81833 A9 1.89174 -0.00013 -0.00108 -0.00044 -0.00152 1.89022 A10 2.14285 0.00012 -0.00062 0.00100 0.00038 2.14323 A11 2.00511 0.00029 0.00065 -0.00071 -0.00007 2.00504 A12 2.13522 -0.00042 -0.00003 -0.00029 -0.00032 2.13491 A13 1.99717 0.00061 0.00249 0.00212 0.00461 2.00178 A14 1.86654 -0.00013 -0.00185 -0.00057 -0.00242 1.86413 A15 1.90140 -0.00020 -0.00003 -0.00020 -0.00025 1.90115 A16 1.90224 -0.00032 -0.00196 -0.00112 -0.00307 1.89917 A17 1.93616 -0.00008 0.00146 0.00020 0.00164 1.93781 A18 1.85365 0.00008 -0.00045 -0.00065 -0.00110 1.85255 A19 1.96820 -0.00019 -0.00017 -0.00117 -0.00135 1.96685 A20 1.92130 0.00001 -0.00132 -0.00035 -0.00167 1.91963 A21 1.92908 0.00013 0.00112 0.00104 0.00217 1.93125 A22 1.88998 0.00006 -0.00032 0.00020 -0.00012 1.88986 A23 1.89003 0.00001 0.00047 0.00021 0.00067 1.89070 A24 1.86165 -0.00003 0.00024 0.00013 0.00038 1.86203 A25 1.92464 -0.00005 -0.00099 -0.00049 -0.00148 1.92317 A26 1.89783 -0.00001 0.00126 -0.00008 0.00118 1.89901 A27 1.89650 0.00003 0.00110 0.00023 0.00132 1.89782 A28 1.93840 0.00001 -0.00187 -0.00089 -0.00276 1.93564 A29 1.95219 0.00004 -0.00049 0.00101 0.00053 1.95272 A30 1.85196 -0.00002 0.00118 0.00024 0.00141 1.85338 A31 2.07330 -0.00016 0.00234 0.00111 0.00344 2.07674 A32 2.09439 0.00016 0.00201 0.00051 0.00252 2.09691 A33 2.22717 -0.00011 -0.00029 0.00027 -0.00002 2.22715 A34 1.96162 -0.00005 -0.00173 -0.00078 -0.00250 1.95912 A35 1.91188 0.00024 -0.00156 0.00320 0.00164 1.91352 A36 1.97561 0.00006 -0.00325 0.00164 -0.00161 1.97401 A37 1.93637 -0.00008 0.00002 0.00193 0.00195 1.93832 A38 1.99667 -0.00011 -0.00571 -0.00019 -0.00599 1.99068 A39 2.00744 -0.00026 -0.00375 -0.00122 -0.00507 2.00237 A40 1.95887 0.00016 -0.00338 0.00046 -0.00306 1.95581 A41 1.84851 -0.00024 -0.00094 -0.00024 -0.00117 1.84734 D1 -0.88268 0.00026 0.01201 0.00990 0.02191 -0.86078 D2 -3.07697 -0.00017 0.00983 0.00901 0.01885 -3.05812 D3 1.08962 0.00005 0.01121 0.01000 0.02120 1.11083 D4 -2.90922 0.00023 0.01012 0.00855 0.01867 -2.89055 D5 1.17968 -0.00020 0.00795 0.00766 0.01561 1.19529 D6 -0.93691 0.00002 0.00932 0.00865 0.01797 -0.91895 D7 0.93369 -0.00025 -0.02559 -0.02689 -0.05248 0.88121 D8 -2.20843 -0.00012 -0.02807 -0.02850 -0.05658 -2.26500 D9 3.06562 -0.00028 -0.02563 -0.02643 -0.05206 3.01357 D10 -0.07650 -0.00015 -0.02811 -0.02805 -0.05615 -0.13265 D11 -1.13995 -0.00020 -0.02615 -0.02714 -0.05329 -1.19324 D12 2.00111 -0.00006 -0.02863 -0.02875 -0.05739 1.94372 D13 -2.89593 0.00018 -0.00678 0.01712 0.01034 -2.88559 D14 -0.78758 0.00007 -0.00901 0.01662 0.00761 -0.77997 D15 1.20899 -0.00001 -0.01050 0.01547 0.00496 1.21396 D16 1.30251 0.00024 -0.00714 0.01568 0.00854 1.31105 D17 -2.87233 0.00012 -0.00937 0.01518 0.00581 -2.86652 D18 -0.87575 0.00005 -0.01087 0.01403 0.00316 -0.87259 D19 -0.73521 0.00010 -0.00685 0.01641 0.00956 -0.72565 D20 1.37313 -0.00001 -0.00908 0.01591 0.00683 1.37997 D21 -2.91347 -0.00009 -0.01057 0.01476 0.00419 -2.90929 D22 -3.13853 -0.00004 0.00243 0.00217 0.00460 -3.13393 D23 0.00254 0.00010 -0.00004 0.00056 0.00052 0.00306 D24 3.11972 -0.00006 0.00062 -0.00117 -0.00055 3.11917 D25 1.00699 -0.00002 0.00209 -0.00038 0.00170 1.00869 D26 -1.04511 -0.00007 0.00191 -0.00096 0.00094 -1.04417 D27 1.03125 -0.00006 0.00276 -0.00102 0.00174 1.03299 D28 -1.08148 -0.00003 0.00423 -0.00024 0.00399 -1.07749 D29 -3.13358 -0.00008 0.00405 -0.00082 0.00324 -3.13035 D30 -1.00371 0.00008 0.00364 0.00033 0.00398 -0.99973 D31 -3.11643 0.00012 0.00511 0.00112 0.00623 -3.11021 D32 1.11465 0.00007 0.00493 0.00054 0.00547 1.12012 D33 -3.13154 0.00002 0.00259 0.00056 0.00315 -3.12839 D34 1.02242 0.00005 0.00471 0.00202 0.00674 1.02915 D35 -0.98605 0.00006 0.00207 0.00166 0.00373 -0.98232 D36 -1.00106 -0.00005 0.00058 -0.00050 0.00007 -1.00099 D37 -3.13030 -0.00002 0.00270 0.00095 0.00366 -3.12663 D38 1.14442 -0.00000 0.00006 0.00059 0.00065 1.14507 D39 1.01128 -0.00004 0.00094 -0.00014 0.00081 1.01208 D40 -1.11796 -0.00001 0.00307 0.00132 0.00439 -1.11356 D41 -3.12642 0.00000 0.00043 0.00096 0.00138 -3.12504 D42 2.99449 -0.00009 -0.01515 -0.01168 -0.02683 2.96766 D43 -1.18361 -0.00014 -0.01546 -0.01268 -0.02814 -1.21175 D44 0.88192 -0.00013 -0.01554 -0.01231 -0.02784 0.85408 D45 -3.02643 0.00001 0.00109 0.00193 0.00302 -3.02340 D46 0.11520 0.00006 0.00418 0.00232 0.00650 0.12169 D47 -0.14677 -0.00004 0.00222 -0.00102 0.00121 -0.14556 D48 -2.31774 -0.00016 0.00576 -0.00718 -0.00142 -2.31917 D49 2.99480 -0.00007 -0.00042 -0.00135 -0.00177 2.99303 D50 0.82382 -0.00020 0.00311 -0.00750 -0.00440 0.81942 D51 -2.57387 0.00019 0.01664 0.00779 0.02438 -2.54949 D52 -0.26853 0.00005 0.00148 0.00701 0.00854 -0.25999 D53 0.56775 0.00023 0.01953 0.00814 0.02763 0.59538 D54 2.87309 0.00009 0.00437 0.00737 0.01179 2.88488 Item Value Threshold Converged? Maximum Force 0.000901 0.002500 YES RMS Force 0.000186 0.001667 YES Maximum Displacement 0.128944 0.010000 NO RMS Displacement 0.024506 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471002 0.000000 3 C 2.386566 1.530781 0.000000 4 O 2.801271 2.413514 1.212701 0.000000 5 C 2.465437 1.534752 2.600879 3.730976 0.000000 6 C 3.842979 2.583286 3.310710 4.460526 1.533459 7 C 5.001204 3.940452 4.689994 5.881830 2.551182 8 N 6.241025 5.032084 5.623401 6.766141 3.823358 9 C 7.323248 6.202042 6.850104 8.011233 4.891128 10 N 8.526733 7.326399 7.897467 9.009907 6.124348 11 N 7.684506 6.754136 7.508524 8.708642 5.297983 12 O 3.454536 2.431648 1.352057 2.247669 2.783884 13 H 1.019071 2.038688 2.467870 2.404693 3.344823 14 H 1.018560 2.044933 3.276592 3.702784 2.726283 15 H 2.156662 1.107770 2.097951 2.726267 2.156473 16 H 2.553593 2.131172 3.487976 4.505932 1.100050 17 H 2.780768 2.156072 2.775498 3.912731 1.096223 18 H 4.079232 2.824706 3.704450 4.716170 2.170294 19 H 4.246014 2.848610 3.039250 4.151011 2.175608 20 H 5.175934 4.221471 4.776583 5.988226 2.777233 21 H 5.021468 4.194344 5.220600 6.388963 2.756708 22 H 8.483710 7.187828 7.637287 8.688203 6.137758 23 H 9.294026 8.105450 8.600727 9.728181 6.851405 24 H 8.473329 7.583073 8.418044 9.610391 6.139223 25 H 7.005252 6.212720 7.061391 8.266910 4.706600 26 H 4.129143 3.246940 1.871861 2.268780 3.755487 6 7 8 9 10 6 C 0.000000 7 C 1.531391 0.000000 8 N 2.449150 1.454538 0.000000 9 C 3.641865 2.357223 1.279453 0.000000 10 N 4.751895 3.657801 2.324648 1.401946 0.000000 11 N 4.349796 2.846563 2.404031 1.399134 2.325604 12 O 3.111669 4.271775 5.082990 6.271028 7.286907 13 H 4.600004 5.875151 7.039546 8.173729 9.325833 14 H 4.047907 5.087723 6.330508 7.337898 8.536552 15 H 2.687315 4.144840 5.021342 6.218707 7.211009 16 H 2.156306 2.778247 4.110310 5.017335 6.285634 17 H 2.181647 2.796165 4.143965 5.113667 6.416307 18 H 1.098640 2.146544 2.658997 3.824729 4.749196 19 H 1.094479 2.144113 2.663127 3.916096 4.879370 20 H 2.157005 1.103599 2.116389 2.756337 4.095233 21 H 2.159399 1.108020 2.131837 2.643075 3.961696 22 H 4.661424 3.845087 2.394712 1.987298 1.014085 23 H 5.522815 4.332573 3.077255 2.028061 1.015215 24 H 5.195904 3.728836 3.188890 2.035563 2.458309 25 H 4.009918 2.500871 2.617065 2.041426 3.221173 26 H 4.027301 5.154921 5.855394 7.032831 7.974026 11 12 13 14 15 11 N 0.000000 12 O 6.941141 0.000000 13 H 8.617020 3.723949 0.000000 14 H 7.632277 4.320468 1.638231 0.000000 15 H 6.922599 3.039694 2.458674 2.400322 0.000000 16 H 5.238160 3.850679 3.526716 2.400096 2.576422 17 H 5.347214 2.637049 3.664449 3.218435 3.051810 18 H 4.680617 3.772150 4.740854 4.113516 2.484049 19 H 4.785882 2.505609 4.862050 4.661142 2.965692 20 H 2.919692 4.151532 6.072377 5.386754 4.672506 21 H 2.749295 5.018507 5.960183 4.898524 4.376431 22 H 3.193716 7.016694 9.206121 8.552637 6.979751 23 H 2.515378 7.880122 10.112506 9.343644 8.069819 24 H 1.014330 7.907198 9.413072 8.334771 7.684817 25 H 1.012354 6.580800 7.973598 6.915570 6.477365 26 H 7.743475 0.976985 4.208148 5.061117 3.776070 16 17 18 19 20 16 H 0.000000 17 H 1.755671 0.000000 18 H 2.501317 3.086346 0.000000 19 H 3.072135 2.555806 1.759380 0.000000 20 H 3.114034 2.570215 3.056098 2.488233 0.000000 21 H 2.524805 3.079874 2.503338 3.056160 1.768492 22 H 6.423963 6.502723 4.562377 4.620444 4.365771 23 H 7.039806 7.019002 5.641537 5.577404 4.558271 24 H 5.968372 6.250639 5.393272 5.688815 3.900408 25 H 4.529929 4.692711 4.435835 4.595942 2.469750 26 H 4.811580 3.552551 4.638541 3.298297 4.980382 21 22 23 24 25 21 H 0.000000 22 H 4.330377 0.000000 23 H 4.657878 1.672975 0.000000 24 H 3.460022 3.446163 2.524295 0.000000 25 H 2.149481 4.000993 3.510910 1.680785 0.000000 26 H 5.955353 7.636368 8.522091 8.722327 7.432184 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.405888 1.658300 -0.136526 2 6 0 -2.459307 0.572906 -0.436109 3 6 0 -3.138325 -0.704751 0.063708 4 8 0 -4.276135 -1.002662 -0.231728 5 6 0 -1.084147 0.887077 0.168618 6 6 0 0.063314 0.020931 -0.364882 7 6 0 1.417661 0.393483 0.245124 8 7 0 2.466703 -0.447132 -0.310356 9 6 0 3.688571 -0.156546 -0.066225 10 7 0 4.720396 -0.861462 -0.701744 11 7 0 4.175304 0.825462 0.803447 12 8 0 -2.370287 -1.483575 0.858446 13 1 0 -4.327142 1.388761 -0.478790 14 1 0 -3.129277 2.493045 -0.650482 15 1 0 -2.330903 0.404487 -1.523446 16 1 0 -0.869153 1.941255 -0.060717 17 1 0 -1.152322 0.820506 1.260691 18 1 0 0.136474 0.125171 -1.456116 19 1 0 -0.125854 -1.037872 -0.162311 20 1 0 1.358446 0.276811 1.340940 21 1 0 1.608207 1.468971 0.058778 22 1 0 4.332626 -1.648786 -1.209802 23 1 0 5.449254 -1.163033 -0.062618 24 1 0 5.034933 1.264524 0.491795 25 1 0 3.487377 1.505663 1.101680 26 1 0 -2.923499 -2.254380 1.091504 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3944857 0.2867761 0.2691836 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 703.3340397650 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.518967838 A.U. after 12 cycles Convg = 0.6977D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001839294 RMS 0.000276087 Step number 16 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 1.58D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00153 0.00233 0.00236 0.00683 0.00788 Eigenvalues --- 0.01674 0.01797 0.02696 0.03126 0.03264 Eigenvalues --- 0.03410 0.03474 0.03612 0.03977 0.04135 Eigenvalues --- 0.04512 0.04630 0.04729 0.04735 0.04894 Eigenvalues --- 0.05087 0.05305 0.06159 0.07303 0.08294 Eigenvalues --- 0.08719 0.11472 0.12241 0.12587 0.13901 Eigenvalues --- 0.15799 0.16016 0.16020 0.16067 0.16158 Eigenvalues --- 0.17001 0.17183 0.18449 0.19475 0.21980 Eigenvalues --- 0.22242 0.22817 0.24547 0.25105 0.25771 Eigenvalues --- 0.26546 0.27430 0.27918 0.28998 0.29924 Eigenvalues --- 0.34272 0.34343 0.34375 0.34382 0.34426 Eigenvalues --- 0.34531 0.34766 0.36344 0.39076 0.43961 Eigenvalues --- 0.43991 0.46529 0.60315 0.61128 0.61198 Eigenvalues --- 0.62856 0.65680 0.72215 0.76093 0.77155 Eigenvalues --- 0.98190 0.995731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.464 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.95374 -1.04347 0.09278 -0.00577 0.00273 Cosine: 0.997 > 0.500 Length: 1.039 GDIIS step was calculated using 5 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.03702017 RMS(Int)= 0.00090234 Iteration 2 RMS(Cart)= 0.00123782 RMS(Int)= 0.00001438 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00001434 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001434 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77979 0.00012 -0.00214 -0.00079 -0.00293 2.77686 R2 1.92576 -0.00002 -0.00025 -0.00006 -0.00032 1.92545 R3 1.92480 -0.00003 -0.00029 -0.00018 -0.00047 1.92433 R4 2.89276 -0.00050 0.00131 -0.00072 0.00060 2.89336 R5 2.90026 0.00030 0.00138 0.00118 0.00256 2.90282 R6 2.09338 0.00010 0.00087 0.00056 0.00143 2.09481 R7 2.29167 0.00017 -0.00049 0.00000 -0.00049 2.29118 R8 2.55502 -0.00127 0.00284 0.00004 0.00287 2.55789 R9 2.89782 -0.00011 0.00037 0.00007 0.00044 2.89826 R10 2.07879 -0.00001 -0.00007 -0.00020 -0.00027 2.07852 R11 2.07156 -0.00001 0.00029 0.00003 0.00031 2.07187 R12 2.89391 0.00012 -0.00029 0.00040 0.00011 2.89402 R13 2.07613 0.00007 0.00002 0.00006 0.00008 2.07621 R14 2.06827 -0.00005 -0.00076 -0.00008 -0.00084 2.06742 R15 2.74868 -0.00052 0.00113 -0.00045 0.00067 2.74935 R16 2.08550 0.00028 -0.00103 0.00005 -0.00097 2.08453 R17 2.09385 0.00016 -0.00062 0.00004 -0.00058 2.09328 R18 2.41782 0.00033 -0.00140 0.00010 -0.00130 2.41652 R19 2.64929 0.00026 -0.00354 -0.00145 -0.00500 2.64430 R20 2.64398 -0.00184 0.00747 0.00052 0.00799 2.65197 R21 1.91634 0.00051 -0.00091 -0.00022 -0.00114 1.91521 R22 1.91848 0.00073 -0.00148 -0.00014 -0.00162 1.91686 R23 1.91681 -0.00060 0.00103 -0.00030 0.00072 1.91753 R24 1.91307 -0.00055 0.00068 -0.00034 0.00034 1.91341 R25 1.84623 -0.00035 -0.00002 -0.00037 -0.00039 1.84584 A1 1.89459 -0.00004 0.00058 0.00056 0.00114 1.89573 A2 1.90412 -0.00008 0.00167 0.00010 0.00177 1.90589 A3 1.86794 0.00007 0.00143 0.00100 0.00242 1.87036 A4 1.83788 0.00007 0.00073 0.00242 0.00315 1.84103 A5 1.92334 0.00003 -0.00135 0.00046 -0.00090 1.92244 A6 1.96782 -0.00006 0.00084 -0.00010 0.00074 1.96855 A7 2.02601 -0.00002 0.00248 -0.00070 0.00178 2.02779 A8 1.81833 0.00001 -0.00118 -0.00101 -0.00219 1.81614 A9 1.89022 -0.00003 -0.00136 -0.00109 -0.00244 1.88777 A10 2.14323 0.00048 0.00043 0.00167 0.00207 2.14529 A11 2.00504 -0.00004 -0.00014 -0.00093 -0.00109 2.00395 A12 2.13491 -0.00044 -0.00030 -0.00078 -0.00110 2.13380 A13 2.00178 0.00024 0.00419 0.00099 0.00517 2.00695 A14 1.86413 -0.00007 -0.00216 -0.00044 -0.00259 1.86154 A15 1.90115 -0.00004 -0.00025 0.00024 -0.00003 1.90111 A16 1.89917 -0.00009 -0.00276 0.00033 -0.00242 1.89674 A17 1.93781 -0.00007 0.00144 -0.00060 0.00082 1.93863 A18 1.85255 0.00002 -0.00100 -0.00064 -0.00164 1.85091 A19 1.96685 -0.00010 -0.00128 -0.00013 -0.00141 1.96544 A20 1.91963 0.00006 -0.00148 0.00004 -0.00144 1.91819 A21 1.93125 0.00004 0.00198 0.00015 0.00213 1.93337 A22 1.88986 0.00000 -0.00009 -0.00002 -0.00012 1.88974 A23 1.89070 0.00002 0.00060 0.00006 0.00066 1.89136 A24 1.86203 -0.00002 0.00034 -0.00009 0.00025 1.86228 A25 1.92317 0.00017 -0.00133 0.00066 -0.00067 1.92250 A26 1.89901 -0.00014 0.00101 -0.00037 0.00064 1.89965 A27 1.89782 -0.00009 0.00116 -0.00045 0.00071 1.89853 A28 1.93564 0.00004 -0.00246 -0.00032 -0.00278 1.93286 A29 1.95272 0.00003 0.00054 0.00066 0.00120 1.95392 A30 1.85338 -0.00003 0.00125 -0.00024 0.00101 1.85439 A31 2.07674 -0.00039 0.00307 0.00100 0.00408 2.08082 A32 2.09691 -0.00005 0.00219 0.00031 0.00250 2.09941 A33 2.22715 0.00004 -0.00003 0.00008 0.00005 2.22720 A34 1.95912 0.00000 -0.00217 -0.00039 -0.00256 1.95656 A35 1.91352 0.00031 0.00172 0.00134 0.00306 1.91658 A36 1.97401 0.00037 -0.00119 0.00147 0.00027 1.97428 A37 1.93832 -0.00019 0.00185 0.00095 0.00279 1.94111 A38 1.99068 0.00009 -0.00486 -0.00094 -0.00586 1.98482 A39 2.00237 -0.00018 -0.00425 -0.00157 -0.00588 1.99649 A40 1.95581 0.00005 -0.00236 -0.00099 -0.00344 1.95236 A41 1.84734 -0.00012 -0.00105 0.00049 -0.00055 1.84678 D1 -0.86078 0.00004 0.01966 0.01410 0.03376 -0.82701 D2 -3.05812 0.00000 0.01696 0.01310 0.03006 -3.02806 D3 1.11083 0.00007 0.01909 0.01424 0.03333 1.14416 D4 -2.89055 0.00003 0.01673 0.01255 0.02928 -2.86127 D5 1.19529 -0.00001 0.01403 0.01155 0.02557 1.22086 D6 -0.91895 0.00006 0.01615 0.01269 0.02884 -0.89010 D7 0.88121 -0.00021 -0.04741 -0.03209 -0.07950 0.80171 D8 -2.26500 -0.00020 -0.05121 -0.04118 -0.09239 -2.35739 D9 3.01357 -0.00014 -0.04703 -0.03012 -0.07715 2.93642 D10 -0.13265 -0.00013 -0.05082 -0.03921 -0.09003 -0.22269 D11 -1.19324 -0.00018 -0.04815 -0.03258 -0.08072 -1.27397 D12 1.94372 -0.00017 -0.05194 -0.04167 -0.09361 1.85011 D13 -2.88559 0.00018 0.01049 0.01384 0.02433 -2.86126 D14 -0.77997 0.00016 0.00808 0.01456 0.02263 -0.75734 D15 1.21396 0.00013 0.00569 0.01371 0.01939 1.23335 D16 1.31105 0.00008 0.00883 0.01078 0.01962 1.33066 D17 -2.86652 0.00006 0.00642 0.01150 0.01792 -2.84860 D18 -0.87259 0.00003 0.00403 0.01066 0.01468 -0.85791 D19 -0.72565 0.00009 0.00976 0.01328 0.02305 -0.70260 D20 1.37997 0.00008 0.00735 0.01400 0.02135 1.40132 D21 -2.90929 0.00005 0.00496 0.01315 0.01811 -2.89117 D22 -3.13393 0.00005 0.00418 0.00738 0.01155 -3.12238 D23 0.00306 0.00006 0.00041 -0.00165 -0.00123 0.00183 D24 3.11917 -0.00004 -0.00060 -0.00142 -0.00202 3.11715 D25 1.00869 -0.00002 0.00142 -0.00132 0.00010 1.00878 D26 -1.04417 -0.00005 0.00071 -0.00132 -0.00062 -1.04478 D27 1.03299 -0.00004 0.00141 -0.00174 -0.00032 1.03267 D28 -1.07749 -0.00002 0.00343 -0.00164 0.00179 -1.07570 D29 -3.13035 -0.00006 0.00272 -0.00164 0.00108 -3.12927 D30 -0.99973 0.00003 0.00345 -0.00081 0.00264 -0.99708 D31 -3.11021 0.00005 0.00547 -0.00072 0.00476 -3.10545 D32 1.12012 0.00002 0.00476 -0.00072 0.00404 1.12417 D33 -3.12839 -0.00002 0.00277 -0.00132 0.00144 -3.12694 D34 1.02915 -0.00008 0.00600 -0.00110 0.00489 1.03405 D35 -0.98232 0.00007 0.00336 -0.00038 0.00298 -0.97935 D36 -1.00099 -0.00000 0.00001 -0.00138 -0.00137 -1.00236 D37 -3.12663 -0.00007 0.00324 -0.00116 0.00208 -3.12455 D38 1.14507 0.00009 0.00060 -0.00044 0.00016 1.14524 D39 1.01208 -0.00001 0.00068 -0.00147 -0.00079 1.01129 D40 -1.11356 -0.00008 0.00391 -0.00125 0.00266 -1.11090 D41 -3.12504 0.00007 0.00127 -0.00052 0.00074 -3.12430 D42 2.96766 -0.00007 -0.02408 -0.01542 -0.03950 2.92816 D43 -1.21175 -0.00011 -0.02530 -0.01565 -0.04095 -1.25270 D44 0.85408 -0.00009 -0.02500 -0.01574 -0.04075 0.81333 D45 -3.02340 0.00001 0.00277 0.00109 0.00385 -3.01955 D46 0.12169 -0.00003 0.00571 0.00085 0.00656 0.12826 D47 -0.14556 0.00000 0.00060 -0.00193 -0.00133 -0.14689 D48 -2.31917 -0.00026 -0.00227 -0.00527 -0.00754 -2.32671 D49 2.99303 0.00003 -0.00192 -0.00173 -0.00365 2.98938 D50 0.81942 -0.00023 -0.00479 -0.00506 -0.00986 0.80957 D51 -2.54949 0.00005 0.02100 0.00881 0.02977 -2.51972 D52 -0.25999 0.00005 0.00833 0.00483 0.01320 -0.24679 D53 0.59538 0.00002 0.02374 0.00858 0.03229 0.62767 D54 2.88488 0.00001 0.01108 0.00461 0.01571 2.90059 Item Value Threshold Converged? Maximum Force 0.001839 0.002500 YES RMS Force 0.000276 0.001667 YES Maximum Displacement 0.187397 0.010000 NO RMS Displacement 0.037241 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469452 0.000000 3 C 2.388469 1.531098 0.000000 4 O 2.775684 2.414916 1.212441 0.000000 5 C 2.464529 1.536107 2.603744 3.729260 0.000000 6 C 3.841647 2.588900 3.330051 4.495818 1.533693 7 C 4.996350 3.943798 4.705424 5.906103 2.550225 8 N 6.236813 5.037351 5.646773 6.811673 3.822786 9 C 7.312728 6.203301 6.875609 8.055071 4.889513 10 N 8.511320 7.323540 7.921405 9.060949 6.118729 11 N 7.675157 6.758744 7.539803 8.746652 5.301490 12 O 3.490827 2.432324 1.353577 2.248117 2.796095 13 H 1.018904 2.037995 2.456724 2.364126 3.343543 14 H 1.018312 2.044607 3.275188 3.677100 2.738334 15 H 2.156398 1.108526 2.097042 2.756754 2.156380 16 H 2.541436 2.130282 3.486582 4.495659 1.099907 17 H 2.789457 2.157357 2.773197 3.889766 1.096388 18 H 4.070416 2.830084 3.727622 4.768957 2.169481 19 H 4.254020 2.857107 3.067503 4.202191 2.177012 20 H 5.178887 4.225648 4.788154 5.997790 2.778513 21 H 5.008503 4.194964 5.229943 6.402057 2.754553 22 H 8.477226 7.192071 7.665932 8.752261 6.137030 23 H 9.288484 8.113052 8.640552 9.793528 6.853022 24 H 8.433659 7.561127 8.427816 9.626952 6.120645 25 H 6.989603 6.210104 7.079987 8.284642 4.704121 26 H 4.159418 3.247245 1.872652 2.268476 3.765110 6 7 8 9 10 6 C 0.000000 7 C 1.531450 0.000000 8 N 2.448916 1.454895 0.000000 9 C 3.639219 2.359770 1.278766 0.000000 10 N 4.745395 3.657814 2.323399 1.399302 0.000000 11 N 4.352680 2.853925 2.407287 1.403363 2.324921 12 O 3.104826 4.277722 5.078183 6.282469 7.285484 13 H 4.603596 5.873983 7.041798 8.169448 9.318214 14 H 4.047177 5.089421 6.325921 7.323989 8.513862 15 H 2.684332 4.143523 5.018897 6.207886 7.194557 16 H 2.154609 2.774617 4.106479 5.006163 6.271528 17 H 2.182571 2.794517 4.143560 5.120405 6.418894 18 H 1.098681 2.146538 2.659074 3.810400 4.731979 19 H 1.094032 2.144327 2.662732 3.921139 4.878930 20 H 2.157149 1.103085 2.114335 2.773071 4.105703 21 H 2.159749 1.107714 2.132757 2.634737 3.955069 22 H 4.660136 3.847989 2.397221 1.986588 1.013484 23 H 5.524558 4.334002 3.077115 2.025229 1.014358 24 H 5.177704 3.723053 3.183923 2.035884 2.461879 25 H 4.006530 2.501765 2.614325 2.041625 3.219687 26 H 4.030287 5.167246 5.863222 7.057939 7.989470 11 12 13 14 15 11 N 0.000000 12 O 6.981111 0.000000 13 H 8.612326 3.739167 0.000000 14 H 7.620600 4.349190 1.639363 0.000000 15 H 6.914332 3.000655 2.471196 2.392012 0.000000 16 H 5.225179 3.864658 3.521317 2.407839 2.583008 17 H 5.364828 2.675756 3.661942 3.246817 3.050725 18 H 4.664901 3.751708 4.745053 4.096550 2.483563 19 H 4.802827 2.491257 4.871291 4.665197 2.957678 20 H 2.955130 4.171486 6.072239 5.402440 4.670637 21 H 2.732147 5.026565 5.953918 4.895726 4.378840 22 H 3.194898 7.003594 9.208426 8.538422 6.971974 23 H 2.509162 7.902837 10.114632 9.328979 8.062688 24 H 1.014713 7.930303 9.378629 8.288166 7.646587 25 H 1.012535 6.616627 7.961180 6.903175 6.465189 26 H 7.795101 0.976779 4.217062 5.083519 3.744837 16 17 18 19 20 16 H 0.000000 17 H 1.754609 0.000000 18 H 2.497476 3.086313 0.000000 19 H 3.071546 2.559833 1.759219 0.000000 20 H 3.114369 2.571053 3.055982 2.487867 0.000000 21 H 2.519746 3.075162 2.503817 3.056252 1.768506 22 H 6.418763 6.505354 4.557631 4.619821 4.369747 23 H 7.027473 7.030381 5.630872 5.591740 4.572956 24 H 5.929938 6.252861 5.349307 5.688509 3.930425 25 H 4.512733 4.703303 4.416027 4.604534 2.500245 26 H 4.821714 3.579103 4.632234 3.300571 5.001789 21 22 23 24 25 21 H 0.000000 22 H 4.332860 0.000000 23 H 4.644486 1.673375 0.000000 24 H 3.427325 3.448743 2.530800 0.000000 25 H 2.125756 4.000666 3.503656 1.679300 0.000000 26 H 5.966773 7.640820 8.564084 8.759483 7.475340 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.384682 1.674647 -0.154383 2 6 0 -2.454593 0.572078 -0.434680 3 6 0 -3.158478 -0.693084 0.063489 4 8 0 -4.321306 -0.938139 -0.176909 5 6 0 -1.079560 0.870112 0.181829 6 6 0 0.070544 0.007098 -0.351725 7 6 0 1.419923 0.372323 0.273675 8 7 0 2.472943 -0.462983 -0.283220 9 6 0 3.694848 -0.155193 -0.065379 10 7 0 4.723709 -0.853366 -0.707286 11 7 0 4.187222 0.845075 0.786948 12 8 0 -2.375932 -1.534182 0.779272 13 1 0 -4.313301 1.406843 -0.477048 14 1 0 -3.104676 2.493569 -0.690967 15 1 0 -2.315302 0.393164 -1.519769 16 1 0 -0.858417 1.925331 -0.035895 17 1 0 -1.155307 0.795185 1.273028 18 1 0 0.152484 0.125001 -1.440984 19 1 0 -0.120721 -1.053568 -0.163805 20 1 0 1.353377 0.240182 1.366793 21 1 0 1.612153 1.449774 0.102856 22 1 0 4.341691 -1.653622 -1.198002 23 1 0 5.469841 -1.130275 -0.078372 24 1 0 5.020200 1.306484 0.436388 25 1 0 3.489968 1.510454 1.097324 26 1 0 -2.944527 -2.293581 1.011887 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4155256 0.2858520 0.2678083 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.9478106426 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.519050435 A.U. after 12 cycles Convg = 0.6805D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003605113 RMS 0.000507881 Step number 17 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.56D+00 RLast= 2.48D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00072 0.00233 0.00235 0.00674 0.00794 Eigenvalues --- 0.01707 0.01864 0.02759 0.03176 0.03269 Eigenvalues --- 0.03409 0.03470 0.03633 0.03978 0.04174 Eigenvalues --- 0.04489 0.04611 0.04722 0.04739 0.04889 Eigenvalues --- 0.05086 0.05278 0.06161 0.07297 0.08278 Eigenvalues --- 0.08766 0.11467 0.12243 0.12638 0.13897 Eigenvalues --- 0.15798 0.16013 0.16021 0.16040 0.16259 Eigenvalues --- 0.16922 0.17144 0.18498 0.19606 0.21962 Eigenvalues --- 0.22241 0.22884 0.24553 0.25398 0.25896 Eigenvalues --- 0.26505 0.27443 0.27880 0.28822 0.29832 Eigenvalues --- 0.34275 0.34350 0.34378 0.34382 0.34417 Eigenvalues --- 0.34541 0.34738 0.36337 0.39554 0.43962 Eigenvalues --- 0.43992 0.46399 0.60281 0.61134 0.61203 Eigenvalues --- 0.62609 0.65603 0.72155 0.75661 0.77089 Eigenvalues --- 0.98335 1.318021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.968 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.85170 -0.85170 Cosine: 0.968 > 0.500 Length: 1.195 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.04849216 RMS(Int)= 0.00153095 Iteration 2 RMS(Cart)= 0.00208792 RMS(Int)= 0.00002047 Iteration 3 RMS(Cart)= 0.00000502 RMS(Int)= 0.00002025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77686 0.00027 -0.00249 -0.00140 -0.00390 2.77297 R2 1.92545 -0.00002 -0.00027 -0.00017 -0.00044 1.92501 R3 1.92433 -0.00001 -0.00040 -0.00020 -0.00060 1.92374 R4 2.89336 -0.00090 0.00051 -0.00090 -0.00039 2.89296 R5 2.90282 0.00007 0.00218 0.00154 0.00372 2.90654 R6 2.09481 0.00007 0.00122 0.00056 0.00177 2.09658 R7 2.29118 0.00043 -0.00042 0.00008 -0.00034 2.29084 R8 2.55789 -0.00235 0.00245 0.00003 0.00248 2.56037 R9 2.89826 -0.00025 0.00038 -0.00033 0.00005 2.89831 R10 2.07852 -0.00001 -0.00023 -0.00024 -0.00047 2.07806 R11 2.07187 0.00002 0.00027 0.00015 0.00042 2.07229 R12 2.89402 0.00016 0.00009 0.00022 0.00031 2.89433 R13 2.07621 0.00009 0.00007 0.00014 0.00020 2.07641 R14 2.06742 0.00008 -0.00072 -0.00013 -0.00085 2.06657 R15 2.74935 -0.00078 0.00057 -0.00082 -0.00025 2.74911 R16 2.08453 0.00045 -0.00083 0.00007 -0.00076 2.08377 R17 2.09328 0.00031 -0.00049 0.00025 -0.00024 2.09303 R18 2.41652 0.00085 -0.00111 0.00015 -0.00095 2.41556 R19 2.64430 0.00165 -0.00426 -0.00080 -0.00506 2.63924 R20 2.65197 -0.00361 0.00681 -0.00018 0.00662 2.65860 R21 1.91521 0.00096 -0.00097 0.00004 -0.00092 1.91428 R22 1.91686 0.00131 -0.00138 0.00005 -0.00133 1.91553 R23 1.91753 -0.00064 0.00062 -0.00025 0.00037 1.91790 R24 1.91341 -0.00052 0.00029 -0.00026 0.00003 1.91344 R25 1.84584 -0.00020 -0.00033 -0.00021 -0.00054 1.84531 A1 1.89573 -0.00008 0.00097 0.00013 0.00109 1.89682 A2 1.90589 -0.00007 0.00151 0.00061 0.00211 1.90800 A3 1.87036 0.00007 0.00206 0.00131 0.00336 1.87372 A4 1.84103 0.00040 0.00269 0.00276 0.00545 1.84648 A5 1.92244 0.00009 -0.00077 -0.00015 -0.00093 1.92151 A6 1.96855 -0.00015 0.00063 0.00047 0.00110 1.96965 A7 2.02779 -0.00052 0.00152 -0.00101 0.00051 2.02830 A8 1.81614 0.00007 -0.00186 -0.00115 -0.00301 1.81313 A9 1.88777 0.00009 -0.00208 -0.00090 -0.00298 1.88479 A10 2.14529 0.00078 0.00176 0.00223 0.00395 2.14924 A11 2.00395 -0.00048 -0.00093 -0.00199 -0.00296 2.00099 A12 2.13380 -0.00029 -0.00094 -0.00026 -0.00124 2.13256 A13 2.00695 -0.00013 0.00441 0.00127 0.00567 2.01263 A14 1.86154 -0.00003 -0.00220 -0.00087 -0.00306 1.85848 A15 1.90111 0.00011 -0.00003 0.00048 0.00043 1.90155 A16 1.89674 0.00013 -0.00206 0.00020 -0.00185 1.89489 A17 1.93863 -0.00005 0.00070 -0.00047 0.00021 1.93884 A18 1.85091 -0.00003 -0.00139 -0.00081 -0.00220 1.84871 A19 1.96544 -0.00004 -0.00120 -0.00060 -0.00181 1.96363 A20 1.91819 0.00009 -0.00123 -0.00017 -0.00140 1.91679 A21 1.93337 -0.00004 0.00181 0.00043 0.00224 1.93561 A22 1.88974 -0.00003 -0.00010 0.00026 0.00015 1.88989 A23 1.89136 0.00004 0.00056 0.00027 0.00083 1.89220 A24 1.86228 -0.00002 0.00021 -0.00015 0.00006 1.86235 A25 1.92250 0.00022 -0.00057 -0.00015 -0.00072 1.92177 A26 1.89965 -0.00019 0.00054 -0.00006 0.00048 1.90013 A27 1.89853 -0.00018 0.00060 -0.00040 0.00020 1.89873 A28 1.93286 0.00008 -0.00237 -0.00086 -0.00323 1.92962 A29 1.95392 0.00010 0.00103 0.00169 0.00271 1.95663 A30 1.85439 -0.00005 0.00086 -0.00025 0.00060 1.85499 A31 2.08082 -0.00051 0.00347 0.00092 0.00440 2.08522 A32 2.09941 -0.00037 0.00213 -0.00066 0.00147 2.10088 A33 2.22720 0.00030 0.00004 0.00063 0.00067 2.22788 A34 1.95656 0.00007 -0.00218 0.00003 -0.00215 1.95441 A35 1.91658 0.00036 0.00261 0.00227 0.00486 1.92144 A36 1.97428 0.00051 0.00023 0.00168 0.00189 1.97617 A37 1.94111 -0.00024 0.00238 0.00129 0.00364 1.94475 A38 1.98482 0.00029 -0.00499 -0.00009 -0.00517 1.97966 A39 1.99649 -0.00000 -0.00501 -0.00042 -0.00551 1.99098 A40 1.95236 -0.00006 -0.00293 -0.00036 -0.00342 1.94895 A41 1.84678 -0.00010 -0.00047 -0.00026 -0.00073 1.84605 D1 -0.82701 -0.00015 0.02876 0.01681 0.04556 -0.78145 D2 -3.02806 0.00017 0.02560 0.01632 0.04192 -2.98614 D3 1.14416 0.00009 0.02839 0.01726 0.04565 1.18981 D4 -2.86127 -0.00015 0.02494 0.01484 0.03977 -2.82150 D5 1.22086 0.00017 0.02178 0.01436 0.03613 1.25699 D6 -0.89010 0.00009 0.02457 0.01530 0.03986 -0.85024 D7 0.80171 -0.00025 -0.06771 -0.04129 -0.10900 0.69271 D8 -2.35739 -0.00014 -0.07869 -0.04237 -0.12107 -2.47846 D9 2.93642 -0.00016 -0.06570 -0.04004 -0.10573 2.83069 D10 -0.22269 -0.00005 -0.07668 -0.04111 -0.11780 -0.34049 D11 -1.27397 -0.00029 -0.06875 -0.04252 -0.11126 -1.38523 D12 1.85011 -0.00018 -0.07973 -0.04359 -0.12333 1.72679 D13 -2.86126 0.00015 0.02072 0.01627 0.03699 -2.82427 D14 -0.75734 0.00022 0.01927 0.01669 0.03596 -0.72138 D15 1.23335 0.00022 0.01652 0.01555 0.03206 1.26541 D16 1.33066 -0.00008 0.01671 0.01345 0.03017 1.36083 D17 -2.84860 -0.00001 0.01526 0.01388 0.02914 -2.81946 D18 -0.85791 -0.00001 0.01250 0.01273 0.02524 -0.83267 D19 -0.70260 0.00009 0.01963 0.01617 0.03580 -0.66679 D20 1.40132 0.00016 0.01819 0.01659 0.03478 1.43610 D21 -2.89117 0.00016 0.01543 0.01545 0.03087 -2.86030 D22 -3.12238 0.00002 0.00984 0.00371 0.01353 -3.10885 D23 0.00183 0.00014 -0.00105 0.00267 0.00165 0.00348 D24 3.11715 -0.00003 -0.00172 -0.00384 -0.00556 3.11160 D25 1.00878 -0.00003 0.00008 -0.00364 -0.00356 1.00522 D26 -1.04478 -0.00004 -0.00053 -0.00361 -0.00414 -1.04892 D27 1.03267 -0.00001 -0.00027 -0.00370 -0.00397 1.02870 D28 -1.07570 -0.00001 0.00152 -0.00350 -0.00198 -1.07768 D29 -3.12927 -0.00002 0.00092 -0.00347 -0.00255 -3.13182 D30 -0.99708 -0.00002 0.00225 -0.00257 -0.00032 -0.99740 D31 -3.10545 -0.00002 0.00405 -0.00238 0.00168 -3.10377 D32 1.12417 -0.00003 0.00344 -0.00234 0.00110 1.12527 D33 -3.12694 -0.00006 0.00123 -0.00130 -0.00007 -3.12701 D34 1.03405 -0.00017 0.00417 -0.00010 0.00406 1.03811 D35 -0.97935 0.00009 0.00253 0.00044 0.00298 -0.97637 D36 -1.00236 0.00001 -0.00117 -0.00173 -0.00289 -1.00525 D37 -3.12455 -0.00010 0.00177 -0.00053 0.00124 -3.12332 D38 1.14524 0.00015 0.00014 0.00001 0.00015 1.14539 D39 1.01129 -0.00001 -0.00067 -0.00163 -0.00230 1.00899 D40 -1.11090 -0.00012 0.00227 -0.00044 0.00183 -1.10908 D41 -3.12430 0.00014 0.00063 0.00011 0.00074 -3.12356 D42 2.92816 -0.00002 -0.03364 -0.01536 -0.04901 2.87915 D43 -1.25270 -0.00007 -0.03488 -0.01608 -0.05096 -1.30366 D44 0.81333 -0.00001 -0.03470 -0.01588 -0.05059 0.76274 D45 -3.01955 0.00002 0.00328 0.00247 0.00575 -3.01380 D46 0.12826 -0.00007 0.00559 0.00229 0.00788 0.13613 D47 -0.14689 0.00005 -0.00114 -0.00204 -0.00316 -0.15006 D48 -2.32671 -0.00029 -0.00642 -0.00673 -0.01316 -2.33987 D49 2.98938 0.00013 -0.00311 -0.00188 -0.00497 2.98441 D50 0.80957 -0.00022 -0.00839 -0.00657 -0.01497 0.79460 D51 -2.51972 -0.00014 0.02536 0.00610 0.03141 -2.48831 D52 -0.24679 0.00005 0.01124 0.00508 0.01637 -0.23042 D53 0.62767 -0.00022 0.02750 0.00592 0.03338 0.66105 D54 2.90059 -0.00003 0.01338 0.00491 0.01834 2.91893 Item Value Threshold Converged? Maximum Force 0.003605 0.002500 NO RMS Force 0.000508 0.001667 YES Maximum Displacement 0.237025 0.010000 NO RMS Displacement 0.048864 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.467390 0.000000 3 C 2.391612 1.530890 0.000000 4 O 2.746329 2.417119 1.212263 0.000000 5 C 2.463686 1.538073 2.605648 3.722338 0.000000 6 C 3.838109 2.595250 3.354434 4.537064 1.533718 7 C 4.988899 3.947617 4.724986 5.931647 2.548843 8 N 6.229020 5.042936 5.676251 6.864403 3.821408 9 C 7.295397 6.202785 6.906379 8.104119 4.886139 10 N 8.487120 7.317281 7.949869 9.119218 6.110201 11 N 7.657850 6.760934 7.575715 8.785322 5.303491 12 O 3.532354 2.430927 1.354889 2.248364 2.814168 13 H 1.018673 2.036769 2.443077 2.317794 3.341251 14 H 1.017997 2.044012 3.272887 3.648081 2.755683 15 H 2.156078 1.109463 2.095157 2.799644 2.156543 16 H 2.524099 2.129481 3.482516 4.477305 1.099659 17 H 2.804892 2.159566 2.766224 3.851466 1.096609 18 H 4.054468 2.834684 3.755895 4.832727 2.168559 19 H 4.263831 2.867940 3.104691 4.265247 2.178308 20 H 5.182612 4.230760 4.803034 6.003856 2.778862 21 H 4.989095 4.194341 5.240415 6.411852 2.751537 22 H 8.465426 7.195703 7.701635 8.828742 6.135332 23 H 9.278278 8.121552 8.690879 9.870759 6.855279 24 H 8.379047 7.531241 8.436782 9.639244 6.096740 25 H 6.967259 6.205991 7.102561 8.300124 4.701088 26 H 4.194260 3.245725 1.873088 2.267687 3.778223 6 7 8 9 10 6 C 0.000000 7 C 1.531615 0.000000 8 N 2.448331 1.454765 0.000000 9 C 3.634835 2.362250 1.278261 0.000000 10 N 4.735744 3.657073 2.321588 1.396626 0.000000 11 N 4.353838 2.862015 2.410417 1.406868 2.323927 12 O 3.104722 4.296538 5.083680 6.306513 7.292619 13 H 4.606539 5.870947 7.042469 8.160503 9.304544 14 H 4.043849 5.090324 6.316904 7.301825 8.479340 15 H 2.677783 4.139501 5.012479 6.190361 7.168922 16 H 2.153072 2.769241 4.101584 4.991323 6.253643 17 H 2.182910 2.793080 4.142034 5.127679 6.420590 18 H 1.098790 2.146875 2.659858 3.792295 4.709609 19 H 1.093582 2.144757 2.661553 3.925667 4.875778 20 H 2.157356 1.102685 2.111619 2.793449 4.118678 21 H 2.159949 1.107585 2.134442 2.625439 3.947978 22 H 4.657871 3.851269 2.400590 1.987126 1.012995 23 H 5.527092 4.337403 3.078880 2.023529 1.013656 24 H 5.153973 3.716410 3.178431 2.035835 2.466529 25 H 4.002395 2.503953 2.611648 2.041260 3.217981 26 H 4.040901 5.192140 5.883609 7.098253 8.017470 11 12 13 14 15 11 N 0.000000 12 O 7.038870 0.000000 13 H 8.601066 3.752795 0.000000 14 H 7.600606 4.378384 1.640950 0.000000 15 H 6.898819 2.944222 2.488234 2.380671 0.000000 16 H 5.206266 3.883080 3.512197 2.420465 2.595124 17 H 5.386146 2.725058 3.660162 3.289750 3.048878 18 H 4.642940 3.730974 4.746539 4.069054 2.479133 19 H 4.820845 2.484974 4.883141 4.668430 2.944315 20 H 2.998794 4.209517 6.071296 5.422515 4.665994 21 H 2.711836 5.045564 5.942518 4.890198 4.379547 22 H 3.196387 6.997127 9.208496 8.515311 6.957884 23 H 2.502594 7.943746 10.114699 9.305982 8.049935 24 H 1.014906 7.964864 9.331059 8.225608 7.595658 25 H 1.012551 6.671387 7.942823 6.885672 6.447921 26 H 7.866131 0.976494 4.223633 5.105671 3.700193 16 17 18 19 20 16 H 0.000000 17 H 1.753132 0.000000 18 H 2.495380 3.085975 0.000000 19 H 3.071074 2.562191 1.758987 0.000000 20 H 3.111210 2.571399 3.056167 2.487994 0.000000 21 H 2.512176 3.071362 2.504312 3.056400 1.768484 22 H 6.413101 6.506977 4.552061 4.617276 4.374842 23 H 7.012606 7.045387 5.617650 5.609365 4.594568 24 H 5.882336 6.255957 5.294340 5.685136 3.967274 25 H 4.490009 4.718880 4.391330 4.615027 2.539370 26 H 4.833925 3.610473 4.629111 3.313342 5.039238 21 22 23 24 25 21 H 0.000000 22 H 4.337207 0.000000 23 H 4.630550 1.674474 0.000000 24 H 3.391092 3.452709 2.536632 0.000000 25 H 2.098639 4.000943 3.495962 1.677532 0.000000 26 H 5.988252 7.656558 8.628787 8.809999 7.537671 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.354196 1.694816 -0.185667 2 6 0 -2.447132 0.568624 -0.434986 3 6 0 -3.183019 -0.677542 0.064177 4 8 0 -4.371355 -0.854673 -0.097262 5 6 0 -1.073546 0.846054 0.199018 6 6 0 0.080397 -0.011772 -0.334686 7 6 0 1.423300 0.345832 0.309190 8 7 0 2.481342 -0.483113 -0.247354 9 6 0 3.702248 -0.152926 -0.062109 10 7 0 4.727114 -0.844201 -0.711996 11 7 0 4.199609 0.870757 0.764924 12 8 0 -2.393141 -1.593626 0.674594 13 1 0 -4.292335 1.429739 -0.481174 14 1 0 -3.069463 2.489076 -0.755226 15 1 0 -2.292153 0.371280 -1.515701 16 1 0 -0.845521 1.903121 -0.000647 17 1 0 -1.159819 0.757504 1.288636 18 1 0 0.172627 0.122158 -1.421376 19 1 0 -0.112310 -1.074655 -0.164202 20 1 0 1.347223 0.196580 1.399075 21 1 0 1.615887 1.425780 0.156327 22 1 0 4.353592 -1.661705 -1.179252 23 1 0 5.496658 -1.087497 -0.098720 24 1 0 4.999470 1.355261 0.370572 25 1 0 3.492991 1.518952 1.090183 26 1 0 -2.981450 -2.336640 0.909885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4380440 0.2847878 0.2662354 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.5054293499 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.519135838 A.U. after 12 cycles Convg = 0.9252D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004846918 RMS 0.000716217 Step number 18 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 3.33D-01 DXMaxT set to 9.98D-01 Eigenvalues --- 0.00060 0.00232 0.00235 0.00673 0.00797 Eigenvalues --- 0.01699 0.01851 0.02861 0.03173 0.03269 Eigenvalues --- 0.03403 0.03470 0.03629 0.03976 0.04211 Eigenvalues --- 0.04460 0.04588 0.04714 0.04744 0.04878 Eigenvalues --- 0.05086 0.05299 0.06150 0.07302 0.08261 Eigenvalues --- 0.08828 0.11454 0.12239 0.12685 0.13895 Eigenvalues --- 0.15809 0.16009 0.16021 0.16059 0.16267 Eigenvalues --- 0.16922 0.17146 0.18548 0.19805 0.21968 Eigenvalues --- 0.22240 0.22953 0.24581 0.25398 0.26066 Eigenvalues --- 0.26705 0.27453 0.27867 0.29072 0.29784 Eigenvalues --- 0.34275 0.34362 0.34379 0.34384 0.34413 Eigenvalues --- 0.34535 0.34743 0.36363 0.39961 0.43962 Eigenvalues --- 0.43992 0.46243 0.60252 0.61138 0.61204 Eigenvalues --- 0.62588 0.65547 0.71994 0.75499 0.77070 Eigenvalues --- 0.98267 1.460451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.769 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.39703 -0.39703 Cosine: 0.987 > 0.970 Length: 1.130 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.03208992 RMS(Int)= 0.00070028 Iteration 2 RMS(Cart)= 0.00095845 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000716 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000716 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77297 0.00050 -0.00155 -0.00079 -0.00234 2.77062 R2 1.92501 -0.00001 -0.00017 -0.00010 -0.00027 1.92474 R3 1.92374 0.00002 -0.00024 -0.00017 -0.00040 1.92333 R4 2.89296 -0.00125 -0.00016 -0.00129 -0.00145 2.89151 R5 2.90654 -0.00019 0.00148 0.00169 0.00317 2.90971 R6 2.09658 -0.00002 0.00070 0.00027 0.00097 2.09755 R7 2.29084 0.00062 -0.00013 0.00013 -0.00001 2.29084 R8 2.56037 -0.00312 0.00098 -0.00049 0.00050 2.56087 R9 2.89831 -0.00034 0.00002 -0.00018 -0.00016 2.89815 R10 2.07806 -0.00002 -0.00019 -0.00024 -0.00042 2.07763 R11 2.07229 0.00005 0.00017 0.00014 0.00031 2.07260 R12 2.89433 0.00021 0.00012 0.00039 0.00052 2.89485 R13 2.07641 0.00008 0.00008 0.00010 0.00018 2.07659 R14 2.06657 0.00027 -0.00034 -0.00002 -0.00036 2.06621 R15 2.74911 -0.00083 -0.00010 -0.00090 -0.00099 2.74811 R16 2.08377 0.00055 -0.00030 0.00030 -0.00000 2.08377 R17 2.09303 0.00037 -0.00010 0.00023 0.00013 2.09316 R18 2.41556 0.00132 -0.00038 0.00047 0.00009 2.41565 R19 2.63924 0.00291 -0.00201 -0.00013 -0.00214 2.63710 R20 2.65860 -0.00485 0.00263 -0.00172 0.00091 2.65950 R21 1.91428 0.00123 -0.00037 0.00014 -0.00023 1.91406 R22 1.91553 0.00170 -0.00053 0.00032 -0.00021 1.91532 R23 1.91790 -0.00051 0.00014 -0.00042 -0.00028 1.91762 R24 1.91344 -0.00037 0.00001 -0.00042 -0.00041 1.91303 R25 1.84531 -0.00002 -0.00021 -0.00030 -0.00051 1.84480 A1 1.89682 0.00006 0.00043 0.00148 0.00191 1.89873 A2 1.90800 -0.00005 0.00084 0.00058 0.00141 1.90941 A3 1.87372 0.00003 0.00133 0.00133 0.00265 1.87637 A4 1.84648 0.00084 0.00216 0.00317 0.00533 1.85181 A5 1.92151 0.00022 -0.00037 0.00011 -0.00026 1.92126 A6 1.96965 -0.00024 0.00044 0.00073 0.00116 1.97082 A7 2.02830 -0.00127 0.00020 -0.00265 -0.00245 2.02584 A8 1.81313 0.00018 -0.00120 -0.00022 -0.00143 1.81170 A9 1.88479 0.00023 -0.00118 -0.00110 -0.00229 1.88251 A10 2.14924 0.00118 0.00157 0.00316 0.00470 2.15395 A11 2.00099 -0.00109 -0.00118 -0.00264 -0.00383 1.99716 A12 2.13256 -0.00009 -0.00049 -0.00063 -0.00115 2.13141 A13 2.01263 -0.00059 0.00225 0.00071 0.00295 2.01558 A14 1.85848 0.00003 -0.00122 -0.00068 -0.00190 1.85658 A15 1.90155 0.00027 0.00017 0.00015 0.00032 1.90187 A16 1.89489 0.00043 -0.00074 0.00084 0.00011 1.89500 A17 1.93884 -0.00001 0.00008 -0.00058 -0.00050 1.93834 A18 1.84871 -0.00009 -0.00087 -0.00054 -0.00141 1.84730 A19 1.96363 0.00012 -0.00072 0.00004 -0.00068 1.96294 A20 1.91679 0.00010 -0.00056 0.00013 -0.00043 1.91636 A21 1.93561 -0.00015 0.00089 -0.00010 0.00080 1.93641 A22 1.88989 -0.00009 0.00006 0.00004 0.00010 1.88999 A23 1.89220 0.00003 0.00033 0.00007 0.00040 1.89260 A24 1.86235 -0.00000 0.00003 -0.00018 -0.00016 1.86219 A25 1.92177 0.00032 -0.00029 0.00047 0.00018 1.92196 A26 1.90013 -0.00027 0.00019 -0.00060 -0.00041 1.89972 A27 1.89873 -0.00025 0.00008 -0.00061 -0.00053 1.89820 A28 1.92962 0.00012 -0.00128 0.00009 -0.00120 1.92843 A29 1.95663 0.00009 0.00108 0.00112 0.00220 1.95883 A30 1.85499 -0.00005 0.00024 -0.00055 -0.00031 1.85468 A31 2.08522 -0.00046 0.00175 0.00063 0.00238 2.08760 A32 2.10088 -0.00055 0.00058 -0.00061 -0.00003 2.10085 A33 2.22788 0.00051 0.00027 0.00051 0.00078 2.22865 A34 1.95441 0.00005 -0.00086 0.00010 -0.00075 1.95366 A35 1.92144 0.00025 0.00193 0.00092 0.00283 1.92427 A36 1.97617 0.00055 0.00075 0.00133 0.00207 1.97824 A37 1.94475 -0.00021 0.00145 0.00048 0.00190 1.94666 A38 1.97966 0.00050 -0.00205 0.00106 -0.00101 1.97865 A39 1.99098 0.00018 -0.00219 0.00009 -0.00212 1.98886 A40 1.94895 -0.00017 -0.00136 0.00024 -0.00115 1.94780 A41 1.84605 -0.00002 -0.00029 0.00011 -0.00017 1.84588 D1 -0.78145 -0.00042 0.01809 0.01331 0.03141 -0.75005 D2 -2.98614 0.00045 0.01664 0.01441 0.03105 -2.95509 D3 1.18981 0.00016 0.01813 0.01524 0.03337 1.22318 D4 -2.82150 -0.00046 0.01579 0.01056 0.02635 -2.79515 D5 1.25699 0.00041 0.01435 0.01165 0.02599 1.28299 D6 -0.85024 0.00012 0.01583 0.01248 0.02831 -0.82193 D7 0.69271 -0.00016 -0.04328 -0.03072 -0.07399 0.61872 D8 -2.47846 -0.00010 -0.04807 -0.03501 -0.08309 -2.56155 D9 2.83069 -0.00006 -0.04198 -0.02987 -0.07184 2.75884 D10 -0.34049 -0.00001 -0.04677 -0.03416 -0.08094 -0.42143 D11 -1.38523 -0.00034 -0.04417 -0.03283 -0.07699 -1.46222 D12 1.72679 -0.00029 -0.04896 -0.03713 -0.08609 1.64069 D13 -2.82427 0.00003 0.01469 0.01033 0.02501 -2.79926 D14 -0.72138 0.00023 0.01428 0.01134 0.02561 -0.69577 D15 1.26541 0.00027 0.01273 0.01044 0.02317 1.28857 D16 1.36083 -0.00035 0.01198 0.00793 0.01991 1.38075 D17 -2.81946 -0.00015 0.01157 0.00894 0.02051 -2.79895 D18 -0.83267 -0.00011 0.01002 0.00805 0.01807 -0.81461 D19 -0.66679 0.00003 0.01422 0.01058 0.02480 -0.64200 D20 1.43610 0.00023 0.01381 0.01159 0.02540 1.46149 D21 -2.86030 0.00027 0.01226 0.01070 0.02295 -2.83735 D22 -3.10885 0.00002 0.00537 0.00418 0.00954 -3.09931 D23 0.00348 0.00010 0.00065 0.00001 0.00068 0.00416 D24 3.11160 0.00001 -0.00221 -0.00272 -0.00493 3.10667 D25 1.00522 -0.00002 -0.00141 -0.00288 -0.00429 1.00093 D26 -1.04892 0.00002 -0.00164 -0.00267 -0.00432 -1.05323 D27 1.02870 0.00004 -0.00158 -0.00292 -0.00449 1.02420 D28 -1.07768 0.00001 -0.00078 -0.00308 -0.00386 -1.08154 D29 -3.13182 0.00005 -0.00101 -0.00287 -0.00388 -3.13570 D30 -0.99740 -0.00010 -0.00013 -0.00244 -0.00256 -0.99996 D31 -3.10377 -0.00013 0.00067 -0.00260 -0.00193 -3.10571 D32 1.12527 -0.00009 0.00044 -0.00239 -0.00195 1.12332 D33 -3.12701 -0.00008 -0.00003 -0.00148 -0.00150 -3.12851 D34 1.03811 -0.00026 0.00161 -0.00149 0.00012 1.03823 D35 -0.97637 0.00007 0.00118 -0.00018 0.00100 -0.97537 D36 -1.00525 0.00006 -0.00115 -0.00127 -0.00242 -1.00767 D37 -3.12332 -0.00012 0.00049 -0.00128 -0.00079 -3.12411 D38 1.14539 0.00021 0.00006 0.00003 0.00009 1.14548 D39 1.00899 0.00002 -0.00091 -0.00143 -0.00234 1.00665 D40 -1.10908 -0.00016 0.00073 -0.00144 -0.00072 -1.10979 D41 -3.12356 0.00017 0.00029 -0.00013 0.00016 -3.12339 D42 2.87915 0.00003 -0.01946 -0.01192 -0.03137 2.84778 D43 -1.30366 -0.00001 -0.02023 -0.01231 -0.03254 -1.33620 D44 0.76274 0.00007 -0.02009 -0.01222 -0.03231 0.73043 D45 -3.01380 -0.00003 0.00228 0.00040 0.00268 -3.01112 D46 0.13613 -0.00014 0.00313 0.00032 0.00345 0.13958 D47 -0.15006 0.00010 -0.00126 -0.00225 -0.00350 -0.15356 D48 -2.33987 -0.00023 -0.00523 -0.00461 -0.00984 -2.34972 D49 2.98441 0.00020 -0.00197 -0.00218 -0.00415 2.98026 D50 0.79460 -0.00013 -0.00594 -0.00454 -0.01049 0.78410 D51 -2.48831 -0.00036 0.01247 0.00125 0.01371 -2.47460 D52 -0.23042 0.00004 0.00650 0.00266 0.00917 -0.22125 D53 0.66105 -0.00046 0.01325 0.00118 0.01442 0.67547 D54 2.91893 -0.00007 0.00728 0.00260 0.00989 2.92882 Item Value Threshold Converged? Maximum Force 0.004847 0.002500 NO RMS Force 0.000716 0.001667 YES Maximum Displacement 0.142217 0.010000 NO RMS Displacement 0.032249 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.466151 0.000000 3 C 2.394824 1.530123 0.000000 4 O 2.732777 2.419437 1.212259 0.000000 5 C 2.463853 1.539750 2.604432 3.714228 0.000000 6 C 3.835427 2.599022 3.366864 4.558275 1.533632 7 C 4.984666 3.950422 4.734791 5.941990 2.548417 8 N 6.224023 5.046550 5.691745 6.891210 3.820775 9 C 7.283559 6.201985 6.922180 8.128103 4.883919 10 N 8.471189 7.312991 7.963885 9.148809 6.105082 11 N 7.644374 6.760212 7.593566 8.801326 5.303383 12 O 3.556679 2.427506 1.355153 2.247886 2.824670 13 H 1.018529 2.036900 2.436933 2.296583 3.340259 14 H 1.017784 2.043735 3.271734 3.635278 2.768959 15 H 2.156198 1.109977 2.093738 2.830777 2.156661 16 H 2.513161 2.129331 3.477671 4.462617 1.099436 17 H 2.816869 2.161392 2.758087 3.820120 1.096773 18 H 4.043023 2.836663 3.770465 4.869173 2.168240 19 H 4.269488 2.874540 3.124930 4.299211 2.178661 20 H 5.184733 4.233747 4.809560 6.000332 2.778006 21 H 4.977033 4.193947 5.244406 6.412680 2.750071 22 H 8.457635 7.197828 7.720039 8.869664 6.134385 23 H 9.271398 8.127119 8.719463 9.912332 6.857520 24 H 8.345114 7.513163 8.439496 9.641092 6.083445 25 H 6.952084 6.202818 7.114258 8.303813 4.699228 26 H 4.215724 3.242763 1.873004 2.266572 3.784447 6 7 8 9 10 6 C 0.000000 7 C 1.531888 0.000000 8 N 2.448288 1.454239 0.000000 9 C 3.631949 2.363454 1.278309 0.000000 10 N 4.729724 3.656449 2.320613 1.395494 0.000000 11 N 4.352772 2.866086 2.411356 1.407349 2.322799 12 O 3.102810 4.309039 5.086246 6.320254 7.294158 13 H 4.608872 5.869762 7.043650 8.154860 9.296440 14 H 4.042166 5.092732 6.312320 7.288170 8.458161 15 H 2.672396 4.136040 5.007402 6.177759 7.151423 16 H 2.152911 2.766561 4.099775 4.982850 6.244374 17 H 2.182596 2.793168 4.140950 5.132368 6.421585 18 H 1.098885 2.147255 2.661203 3.781091 4.696215 19 H 1.093392 2.145153 2.660906 3.928195 4.873087 20 H 2.157288 1.102683 2.110308 2.806855 4.127460 21 H 2.159842 1.107654 2.135570 2.619848 3.944513 22 H 4.656578 3.852641 2.402395 1.987934 1.012875 23 H 5.529544 4.340435 3.081335 2.023766 1.013546 24 H 5.139945 3.713907 3.176018 2.035502 2.468928 25 H 3.999375 2.505905 2.610122 2.040167 3.216628 26 H 4.044037 5.205935 5.892778 7.119486 8.029155 11 12 13 14 15 11 N 0.000000 12 O 7.073771 0.000000 13 H 8.591870 3.760187 0.000000 14 H 7.586695 4.392146 1.642261 0.000000 15 H 6.885460 2.901352 2.502104 2.373263 0.000000 16 H 5.193229 3.893197 3.506257 2.432159 2.604281 17 H 5.399912 2.756457 3.659245 3.320856 3.047236 18 H 4.626731 3.712944 4.747888 4.051035 2.474556 19 H 4.830508 2.479195 4.891150 4.670191 2.934536 20 H 3.027011 4.236463 6.070130 5.436170 4.661651 21 H 2.698481 5.057700 5.935560 4.888834 4.378757 22 H 3.196461 6.989073 9.209570 8.501738 6.948232 23 H 2.499139 7.968747 10.115355 9.292141 8.040991 24 H 1.014761 7.984985 9.302218 8.188523 7.563323 25 H 1.012334 6.707435 7.930344 6.874568 6.434683 26 H 7.906862 0.976224 4.228116 5.116461 3.666581 16 17 18 19 20 16 H 0.000000 17 H 1.752150 0.000000 18 H 2.496434 3.085688 0.000000 19 H 3.071106 2.561625 1.758808 0.000000 20 H 3.107090 2.570873 3.056290 2.488411 0.000000 21 H 2.508102 3.071160 2.504306 3.056422 1.768329 22 H 6.411834 6.506806 4.550142 4.614683 4.377544 23 H 7.005149 7.055668 5.610329 5.620956 4.610377 24 H 5.855644 6.260704 5.260802 5.682811 3.992190 25 H 4.474878 4.731463 4.374115 4.621940 2.566838 26 H 4.839393 3.628336 4.621443 3.317116 5.062794 21 22 23 24 25 21 H 0.000000 22 H 4.340615 0.000000 23 H 4.623292 1.675368 0.000000 24 H 3.372178 3.455103 2.537851 0.000000 25 H 2.081218 4.000703 3.491944 1.676578 0.000000 26 H 5.999996 7.659306 8.665559 8.837383 7.576346 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.335268 1.706997 -0.210391 2 6 0 -2.443098 0.565758 -0.436681 3 6 0 -3.195979 -0.667706 0.066323 4 8 0 -4.395913 -0.805593 -0.037203 5 6 0 -1.070922 0.831196 0.209467 6 6 0 0.085672 -0.023598 -0.323117 7 6 0 1.424838 0.330383 0.331110 8 7 0 2.485848 -0.495943 -0.222295 9 6 0 3.705742 -0.150787 -0.058593 10 7 0 4.727991 -0.841425 -0.710844 11 7 0 4.204890 0.890175 0.746318 12 8 0 -2.403854 -1.628122 0.601651 13 1 0 -4.280299 1.444030 -0.484554 14 1 0 -3.048992 2.482788 -0.803754 15 1 0 -2.277015 0.353775 -1.513495 16 1 0 -0.839529 1.889512 0.021896 17 1 0 -1.164496 0.733516 1.297866 18 1 0 0.184028 0.117865 -1.408410 19 1 0 -0.107750 -1.087506 -0.161273 20 1 0 1.341850 0.174216 1.419519 21 1 0 1.617105 1.411608 0.186603 22 1 0 4.359825 -1.672113 -1.158422 23 1 0 5.512890 -1.060400 -0.108134 24 1 0 4.986235 1.383733 0.327225 25 1 0 3.494171 1.530422 1.077654 26 1 0 -3.001633 -2.361827 0.841129 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4485988 0.2843863 0.2654458 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.3265260499 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.519208422 A.U. after 12 cycles Convg = 0.7545D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004739159 RMS 0.000726183 Step number 19 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 2.27D-01 DXMaxT set to 9.98D-01 Eigenvalues --- 0.00060 0.00232 0.00234 0.00671 0.00798 Eigenvalues --- 0.01672 0.01825 0.02926 0.03238 0.03286 Eigenvalues --- 0.03397 0.03471 0.03655 0.03977 0.04257 Eigenvalues --- 0.04431 0.04590 0.04711 0.04747 0.04867 Eigenvalues --- 0.05085 0.05326 0.06109 0.07266 0.08255 Eigenvalues --- 0.08867 0.11421 0.12235 0.12702 0.13896 Eigenvalues --- 0.15807 0.16006 0.16020 0.16068 0.16232 Eigenvalues --- 0.16934 0.17158 0.18564 0.19743 0.21964 Eigenvalues --- 0.22218 0.23045 0.24567 0.25375 0.25752 Eigenvalues --- 0.26794 0.27397 0.27864 0.29376 0.29708 Eigenvalues --- 0.34264 0.34370 0.34376 0.34396 0.34411 Eigenvalues --- 0.34511 0.34767 0.36354 0.39452 0.43962 Eigenvalues --- 0.43992 0.45773 0.60194 0.61145 0.61206 Eigenvalues --- 0.62445 0.65347 0.71177 0.74897 0.77004 Eigenvalues --- 0.96803 1.034821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.811 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.44833 -1.44833 Cosine: 0.973 > 0.970 Length: 1.261 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.05023705 RMS(Int)= 0.00188330 Iteration 2 RMS(Cart)= 0.00251820 RMS(Int)= 0.00001413 Iteration 3 RMS(Cart)= 0.00000744 RMS(Int)= 0.00001337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001337 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77062 0.00045 -0.00339 -0.00066 -0.00405 2.76657 R2 1.92474 -0.00002 -0.00040 -0.00013 -0.00052 1.92422 R3 1.92333 0.00001 -0.00058 -0.00017 -0.00075 1.92258 R4 2.89151 -0.00126 -0.00210 -0.00189 -0.00399 2.88753 R5 2.90971 -0.00033 0.00459 0.00106 0.00565 2.91536 R6 2.09755 -0.00011 0.00141 -0.00035 0.00106 2.09861 R7 2.29084 0.00063 -0.00001 0.00021 0.00020 2.29104 R8 2.56087 -0.00304 0.00072 -0.00113 -0.00041 2.56046 R9 2.89815 -0.00037 -0.00023 -0.00070 -0.00094 2.89721 R10 2.07763 -0.00000 -0.00061 -0.00010 -0.00071 2.07692 R11 2.07260 0.00006 0.00045 0.00010 0.00055 2.07315 R12 2.89485 0.00019 0.00075 0.00036 0.00111 2.89596 R13 2.07659 0.00006 0.00026 0.00011 0.00037 2.07696 R14 2.06621 0.00033 -0.00052 0.00028 -0.00024 2.06597 R15 2.74811 -0.00073 -0.00144 -0.00127 -0.00271 2.74540 R16 2.08377 0.00050 -0.00000 0.00055 0.00054 2.08431 R17 2.09316 0.00036 0.00019 0.00052 0.00071 2.09387 R18 2.41565 0.00132 0.00013 0.00083 0.00096 2.41661 R19 2.63710 0.00337 -0.00310 0.00199 -0.00111 2.63599 R20 2.65950 -0.00474 0.00132 -0.00469 -0.00337 2.65614 R21 1.91406 0.00123 -0.00033 0.00064 0.00032 1.91437 R22 1.91532 0.00166 -0.00030 0.00092 0.00062 1.91594 R23 1.91762 -0.00028 -0.00040 -0.00057 -0.00097 1.91665 R24 1.91303 -0.00012 -0.00059 -0.00040 -0.00099 1.91204 R25 1.84480 0.00015 -0.00074 -0.00004 -0.00078 1.84402 A1 1.89873 0.00004 0.00277 0.00072 0.00348 1.90221 A2 1.90941 0.00001 0.00205 0.00044 0.00247 1.91188 A3 1.87637 0.00001 0.00384 0.00076 0.00457 1.88095 A4 1.85181 0.00084 0.00772 0.00136 0.00908 1.86088 A5 1.92126 0.00023 -0.00037 -0.00008 -0.00043 1.92083 A6 1.97082 -0.00022 0.00169 0.00105 0.00273 1.97354 A7 2.02584 -0.00137 -0.00355 -0.00339 -0.00696 2.01888 A8 1.81170 0.00020 -0.00207 0.00114 -0.00099 1.81071 A9 1.88251 0.00027 -0.00331 0.00002 -0.00331 1.87920 A10 2.15395 0.00104 0.00681 0.00237 0.00915 2.16309 A11 1.99716 -0.00115 -0.00555 -0.00243 -0.00801 1.98915 A12 2.13141 0.00011 -0.00166 0.00024 -0.00145 2.12997 A13 2.01558 -0.00078 0.00428 -0.00092 0.00336 2.01894 A14 1.85658 0.00006 -0.00275 -0.00032 -0.00308 1.85350 A15 1.90187 0.00032 0.00046 0.00026 0.00071 1.90258 A16 1.89500 0.00052 0.00015 0.00178 0.00194 1.89694 A17 1.93834 0.00003 -0.00073 -0.00063 -0.00137 1.93697 A18 1.84730 -0.00011 -0.00204 -0.00006 -0.00211 1.84519 A19 1.96294 0.00013 -0.00099 0.00001 -0.00098 1.96197 A20 1.91636 0.00009 -0.00062 0.00050 -0.00013 1.91623 A21 1.93641 -0.00017 0.00115 -0.00052 0.00064 1.93705 A22 1.88999 -0.00009 0.00014 0.00030 0.00044 1.89042 A23 1.89260 0.00003 0.00058 0.00006 0.00064 1.89323 A24 1.86219 -0.00000 -0.00023 -0.00035 -0.00058 1.86161 A25 1.92196 0.00029 0.00027 0.00049 0.00075 1.92271 A26 1.89972 -0.00023 -0.00060 -0.00052 -0.00112 1.89860 A27 1.89820 -0.00025 -0.00077 -0.00087 -0.00165 1.89656 A28 1.92843 0.00011 -0.00173 0.00036 -0.00137 1.92705 A29 1.95883 0.00010 0.00319 0.00138 0.00456 1.96339 A30 1.85468 -0.00005 -0.00045 -0.00095 -0.00141 1.85327 A31 2.08760 -0.00037 0.00344 -0.00066 0.00278 2.09038 A32 2.10085 -0.00064 -0.00004 -0.00201 -0.00205 2.09880 A33 2.22865 0.00057 0.00113 0.00073 0.00186 2.23051 A34 1.95366 0.00007 -0.00109 0.00128 0.00019 1.95385 A35 1.92427 0.00016 0.00410 0.00055 0.00462 1.92889 A36 1.97824 0.00043 0.00299 0.00128 0.00424 1.98248 A37 1.94666 -0.00015 0.00275 -0.00011 0.00259 1.94924 A38 1.97865 0.00054 -0.00146 0.00395 0.00249 1.98114 A39 1.98886 0.00032 -0.00307 0.00345 0.00037 1.98923 A40 1.94780 -0.00021 -0.00166 0.00212 0.00045 1.94825 A41 1.84588 0.00001 -0.00025 0.00015 -0.00010 1.84578 D1 -0.75005 -0.00048 0.04548 0.00589 0.05138 -0.69866 D2 -2.95509 0.00050 0.04497 0.00923 0.05421 -2.90088 D3 1.22318 0.00014 0.04833 0.00856 0.05690 1.28008 D4 -2.79515 -0.00052 0.03816 0.00432 0.04247 -2.75268 D5 1.28299 0.00046 0.03765 0.00766 0.04529 1.32828 D6 -0.82193 0.00011 0.04100 0.00698 0.04799 -0.77394 D7 0.61872 -0.00015 -0.10716 -0.01819 -0.12533 0.49339 D8 -2.56155 -0.00001 -0.12034 -0.01312 -0.13346 -2.69501 D9 2.75884 -0.00010 -0.10405 -0.01949 -0.12354 2.63530 D10 -0.42143 0.00004 -0.11723 -0.01441 -0.13167 -0.55309 D11 -1.46222 -0.00037 -0.11151 -0.02051 -0.13201 -1.59423 D12 1.64069 -0.00023 -0.12469 -0.01543 -0.14013 1.50056 D13 -2.79926 -0.00006 0.03623 0.00431 0.04054 -2.75872 D14 -0.69577 0.00016 0.03709 0.00576 0.04285 -0.65292 D15 1.28857 0.00022 0.03355 0.00565 0.03920 1.32778 D16 1.38075 -0.00039 0.02884 0.00500 0.03385 1.41460 D17 -2.79895 -0.00016 0.02970 0.00645 0.03617 -2.76279 D18 -0.81461 -0.00011 0.02617 0.00634 0.03251 -0.78209 D19 -0.64200 -0.00001 0.03592 0.00557 0.04148 -0.60051 D20 1.46149 0.00021 0.03678 0.00702 0.04379 1.50529 D21 -2.83735 0.00027 0.03324 0.00691 0.04014 -2.79720 D22 -3.09931 -0.00006 0.01381 -0.00288 0.01088 -3.08843 D23 0.00416 0.00011 0.00098 0.00217 0.00320 0.00736 D24 3.10667 0.00003 -0.00713 -0.00220 -0.00933 3.09734 D25 1.00093 -0.00001 -0.00622 -0.00293 -0.00915 0.99178 D26 -1.05323 0.00004 -0.00625 -0.00249 -0.00874 -1.06197 D27 1.02420 0.00007 -0.00651 -0.00249 -0.00900 1.01520 D28 -1.08154 0.00003 -0.00559 -0.00322 -0.00882 -1.09036 D29 -3.13570 0.00008 -0.00562 -0.00279 -0.00841 3.13907 D30 -0.99996 -0.00012 -0.00371 -0.00312 -0.00683 -1.00679 D31 -3.10571 -0.00016 -0.00280 -0.00385 -0.00665 -3.11235 D32 1.12332 -0.00011 -0.00283 -0.00341 -0.00624 1.11708 D33 -3.12851 -0.00008 -0.00218 -0.00200 -0.00417 -3.13269 D34 1.03823 -0.00025 0.00018 -0.00242 -0.00224 1.03600 D35 -0.97537 0.00006 0.00145 -0.00054 0.00091 -0.97445 D36 -1.00767 0.00006 -0.00350 -0.00116 -0.00466 -1.01233 D37 -3.12411 -0.00011 -0.00115 -0.00158 -0.00272 -3.12683 D38 1.14548 0.00020 0.00013 0.00030 0.00043 1.14590 D39 1.00665 0.00003 -0.00339 -0.00139 -0.00478 1.00186 D40 -1.10979 -0.00014 -0.00104 -0.00181 -0.00284 -1.11264 D41 -3.12339 0.00017 0.00024 0.00007 0.00031 -3.12309 D42 2.84778 0.00007 -0.04544 -0.00050 -0.04593 2.80185 D43 -1.33620 0.00005 -0.04713 -0.00060 -0.04772 -1.38393 D44 0.73043 0.00012 -0.04680 -0.00066 -0.04747 0.68297 D45 -3.01112 -0.00001 0.00388 0.00099 0.00487 -3.00625 D46 0.13958 -0.00013 0.00499 -0.00056 0.00444 0.14402 D47 -0.15356 0.00012 -0.00507 -0.00193 -0.00698 -0.16054 D48 -2.34972 -0.00014 -0.01426 -0.00319 -0.01747 -2.36719 D49 2.98026 0.00022 -0.00601 -0.00061 -0.00660 2.97367 D50 0.78410 -0.00004 -0.01520 -0.00187 -0.01709 0.76702 D51 -2.47460 -0.00046 0.01986 -0.01055 0.00931 -2.46529 D52 -0.22125 0.00003 0.01329 -0.00070 0.01259 -0.20866 D53 0.67547 -0.00057 0.02089 -0.01197 0.00891 0.68438 D54 2.92882 -0.00007 0.01432 -0.00212 0.01220 2.94101 Item Value Threshold Converged? Maximum Force 0.004739 0.002500 NO RMS Force 0.000726 0.001667 YES Maximum Displacement 0.212312 0.010000 NO RMS Displacement 0.050610 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464006 0.000000 3 C 2.399558 1.528014 0.000000 4 O 2.716147 2.423438 1.212365 0.000000 5 C 2.464227 1.542740 2.599511 3.694142 0.000000 6 C 3.829474 2.603886 3.383064 4.583711 1.533136 7 C 4.977081 3.954388 4.746977 5.948123 2.547661 8 N 6.214488 5.051203 5.712298 6.922864 3.819315 9 C 7.262651 6.199339 6.942128 8.154305 4.879700 10 N 8.444020 7.304866 7.981081 9.184394 6.096702 11 N 7.619172 6.755770 7.614020 8.811796 5.300954 12 O 3.587466 2.419267 1.354935 2.246887 2.842828 13 H 1.018252 2.037216 2.428066 2.271763 3.337685 14 H 1.017388 2.043249 3.268775 3.621111 2.792261 15 H 2.156637 1.110536 2.091547 2.884589 2.157179 16 H 2.495663 2.129309 3.466730 4.431878 1.099060 17 H 2.837403 2.164759 2.740425 3.758370 1.097064 18 H 4.022379 2.837819 3.789813 4.920506 2.167856 19 H 4.276390 2.883848 3.153375 4.344291 2.178582 20 H 5.186607 4.237707 4.816258 5.982345 2.775256 21 H 4.956740 4.192315 5.246989 6.403722 2.747451 22 H 8.443068 7.199515 7.744385 8.923424 6.132147 23 H 9.258505 8.134700 8.759319 9.965368 6.861450 24 H 8.296234 7.489441 8.442565 9.636861 6.067917 25 H 6.927690 6.198334 7.129411 8.299099 4.697582 26 H 4.243209 3.235873 1.872449 2.264778 3.793501 6 7 8 9 10 6 C 0.000000 7 C 1.532476 0.000000 8 N 2.448258 1.452804 0.000000 9 C 3.627155 2.364516 1.278816 0.000000 10 N 4.720051 3.655027 2.319169 1.394906 0.000000 11 N 4.348725 2.870625 2.411283 1.405566 2.320984 12 O 3.104791 4.335525 5.097109 6.345978 7.300337 13 H 4.611219 5.866567 7.044127 8.144154 9.282412 14 H 4.039540 5.097959 6.305725 7.267300 8.425403 15 H 2.662495 4.129509 4.998014 6.156910 7.122650 16 H 2.153637 2.762926 4.098022 4.971017 6.232246 17 H 2.181395 2.793927 4.138414 5.138458 6.422095 18 H 1.099079 2.148235 2.664255 3.765026 4.676472 19 H 1.093263 2.146043 2.659753 3.930950 4.867394 20 H 2.157184 1.102971 2.108297 2.826192 4.140665 21 H 2.159408 1.108028 2.137781 2.612613 3.940953 22 H 4.654116 3.853896 2.404922 1.990619 1.013042 23 H 5.533841 4.346549 3.086831 2.026213 1.013873 24 H 5.122553 3.713786 3.174979 2.035118 2.471894 25 H 3.996116 2.511011 2.609662 2.038404 3.215504 26 H 4.051324 5.230957 5.911038 7.153947 8.048711 11 12 13 14 15 11 N 0.000000 12 O 7.128653 0.000000 13 H 8.573291 3.765160 0.000000 14 H 7.564421 4.403444 1.644466 0.000000 15 H 6.861577 2.827657 2.526362 2.361738 0.000000 16 H 5.173049 3.909253 3.494927 2.455536 2.620650 17 H 5.419594 2.806249 3.656514 3.373280 3.044119 18 H 4.600540 3.686311 4.748702 4.021844 2.465340 19 H 4.841723 2.477617 4.902553 4.671812 2.917396 20 H 3.067787 4.287085 6.065778 5.458166 4.653408 21 H 2.679670 5.081584 5.922474 4.888555 4.376089 22 H 3.196229 6.981293 9.209945 8.480318 6.931283 23 H 2.495735 8.012446 10.114816 9.271106 8.025614 24 H 1.014246 8.019846 9.261641 8.139466 7.518822 25 H 1.011808 6.768394 7.909760 6.859913 6.414663 26 H 7.967353 0.975812 4.229854 5.124617 3.610593 16 17 18 19 20 16 H 0.000000 17 H 1.750686 0.000000 18 H 2.500822 3.085072 0.000000 19 H 3.071653 2.558356 1.758480 0.000000 20 H 3.098393 2.569057 3.056805 2.489714 0.000000 21 H 2.501920 3.072555 2.504266 3.056536 1.767925 22 H 6.411629 6.504685 4.548031 4.609326 4.381302 23 H 6.996516 7.072007 5.600149 5.638049 4.636960 24 H 5.823437 6.272074 5.216237 5.680364 4.030385 25 H 4.453662 4.753476 4.349583 4.633363 2.609903 26 H 4.846215 3.652907 4.610563 3.327011 5.103561 21 22 23 24 25 21 H 0.000000 22 H 4.346675 0.000000 23 H 4.615830 1.677249 0.000000 24 H 3.352527 3.458957 2.535383 0.000000 25 H 2.058689 4.001569 3.488283 1.675972 0.000000 26 H 6.020369 7.666409 8.724528 8.879840 7.637925 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.305096 1.722812 0.255952 2 6 0 2.436667 0.559160 0.443190 3 6 0 3.212766 -0.652613 -0.070720 4 8 0 4.422586 -0.731124 -0.070952 5 6 0 1.067767 0.807914 -0.223354 6 6 0 -0.093244 -0.041729 0.306425 7 6 0 -1.426650 0.308847 -0.362609 8 7 0 -2.492237 -0.514469 0.182656 9 6 0 -3.709834 -0.146579 0.050420 10 7 0 -4.728317 -0.839208 0.705187 11 7 0 -4.208982 0.920154 -0.716750 12 8 0 2.425994 -1.675981 -0.482490 13 1 0 4.261286 1.463964 0.491612 14 1 0 3.019522 2.466016 0.889333 15 1 0 2.252757 0.320790 1.512137 16 1 0 0.833230 1.868457 -0.055498 17 1 0 1.173400 0.695121 -1.309480 18 1 0 -0.200402 0.108733 1.389870 19 1 0 0.100522 -1.107052 0.155542 20 1 0 -1.332350 0.145848 -1.449386 21 1 0 -1.616851 1.392114 -0.228139 22 1 0 -4.368761 -1.690380 1.120493 23 1 0 -5.536749 -1.020069 0.120666 24 1 0 -4.969020 1.420121 -0.268341 25 1 0 -3.495228 1.552357 -1.055318 26 1 0 3.036251 -2.394202 -0.735380 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4593054 0.2840120 0.2645545 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.1700864563 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.519317238 A.U. after 15 cycles Convg = 0.9717D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003516843 RMS 0.000609625 Step number 20 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 3.76D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00087 0.00232 0.00234 0.00669 0.00800 Eigenvalues --- 0.01614 0.01827 0.02898 0.03222 0.03264 Eigenvalues --- 0.03388 0.03466 0.03661 0.03994 0.04244 Eigenvalues --- 0.04378 0.04628 0.04706 0.04749 0.04853 Eigenvalues --- 0.05078 0.05363 0.06049 0.07179 0.08248 Eigenvalues --- 0.08904 0.11382 0.12222 0.12708 0.13900 Eigenvalues --- 0.15823 0.15973 0.16020 0.16079 0.16172 Eigenvalues --- 0.17001 0.17178 0.18561 0.19516 0.21964 Eigenvalues --- 0.22177 0.23145 0.24487 0.24838 0.25528 Eigenvalues --- 0.26713 0.27335 0.27872 0.29412 0.29747 Eigenvalues --- 0.34205 0.34336 0.34373 0.34385 0.34438 Eigenvalues --- 0.34481 0.34786 0.36431 0.37750 0.43962 Eigenvalues --- 0.43991 0.45341 0.59163 0.61059 0.61150 Eigenvalues --- 0.61207 0.64418 0.67203 0.73492 0.76795 Eigenvalues --- 0.79223 0.986111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.24483 -0.24483 Cosine: 0.998 > 0.970 Length: 1.008 GDIIS step was calculated using 2 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00888548 RMS(Int)= 0.00007971 Iteration 2 RMS(Cart)= 0.00009024 RMS(Int)= 0.00000588 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000588 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76657 0.00057 -0.00099 0.00119 0.00020 2.76677 R2 1.92422 -0.00001 -0.00013 0.00002 -0.00010 1.92411 R3 1.92258 0.00002 -0.00018 0.00004 -0.00014 1.92245 R4 2.88753 -0.00090 -0.00098 -0.00175 -0.00272 2.88481 R5 2.91536 -0.00047 0.00138 0.00056 0.00195 2.91730 R6 2.09861 -0.00029 0.00026 -0.00100 -0.00074 2.09787 R7 2.29104 0.00049 0.00005 0.00035 0.00039 2.29143 R8 2.56046 -0.00228 -0.00010 -0.00220 -0.00230 2.55815 R9 2.89721 -0.00028 -0.00023 -0.00049 -0.00072 2.89649 R10 2.07692 0.00001 -0.00017 -0.00006 -0.00023 2.07669 R11 2.07315 0.00006 0.00014 0.00000 0.00014 2.07329 R12 2.89596 0.00010 0.00027 0.00030 0.00057 2.89653 R13 2.07696 -0.00000 0.00009 0.00002 0.00011 2.07707 R14 2.06597 0.00039 -0.00006 0.00056 0.00050 2.06646 R15 2.74540 -0.00030 -0.00066 -0.00117 -0.00183 2.74357 R16 2.08431 0.00031 0.00013 0.00080 0.00094 2.08525 R17 2.09387 0.00024 0.00017 0.00057 0.00074 2.09461 R18 2.41661 0.00102 0.00023 0.00111 0.00134 2.41795 R19 2.63599 0.00331 -0.00027 0.00352 0.00325 2.63924 R20 2.65614 -0.00352 -0.00082 -0.00674 -0.00756 2.64857 R21 1.91437 0.00087 0.00008 0.00092 0.00100 1.91537 R22 1.91594 0.00117 0.00015 0.00141 0.00156 1.91750 R23 1.91665 0.00018 -0.00024 -0.00067 -0.00091 1.91574 R24 1.91204 0.00030 -0.00024 -0.00041 -0.00065 1.91138 R25 1.84402 0.00040 -0.00019 0.00004 -0.00015 1.84387 A1 1.90221 0.00013 0.00085 0.00124 0.00209 1.90430 A2 1.91188 0.00011 0.00061 0.00013 0.00073 1.91261 A3 1.88095 -0.00008 0.00112 -0.00004 0.00107 1.88202 A4 1.86088 0.00077 0.00222 0.00081 0.00303 1.86392 A5 1.92083 0.00031 -0.00011 0.00067 0.00057 1.92140 A6 1.97354 -0.00020 0.00067 0.00066 0.00132 1.97486 A7 2.01888 -0.00148 -0.00170 -0.00511 -0.00682 2.01206 A8 1.81071 0.00029 -0.00024 0.00282 0.00256 1.81328 A9 1.87920 0.00026 -0.00081 0.00019 -0.00062 1.87858 A10 2.16309 0.00066 0.00224 0.00187 0.00410 2.16720 A11 1.98915 -0.00105 -0.00196 -0.00191 -0.00387 1.98527 A12 2.12997 0.00040 -0.00035 0.00028 -0.00008 2.12989 A13 2.01894 -0.00098 0.00082 -0.00258 -0.00176 2.01718 A14 1.85350 0.00012 -0.00075 0.00070 -0.00005 1.85345 A15 1.90258 0.00035 0.00017 -0.00000 0.00017 1.90275 A16 1.89694 0.00060 0.00047 0.00262 0.00310 1.90003 A17 1.93697 0.00010 -0.00033 -0.00094 -0.00128 1.93569 A18 1.84519 -0.00013 -0.00052 0.00058 0.00007 1.84525 A19 1.96197 0.00022 -0.00024 0.00085 0.00061 1.96258 A20 1.91623 0.00004 -0.00003 0.00092 0.00089 1.91712 A21 1.93705 -0.00020 0.00016 -0.00119 -0.00103 1.93601 A22 1.89042 -0.00010 0.00011 0.00009 0.00019 1.89061 A23 1.89323 0.00001 0.00016 -0.00030 -0.00014 1.89309 A24 1.86161 0.00002 -0.00014 -0.00043 -0.00057 1.86104 A25 1.92271 0.00023 0.00018 0.00106 0.00124 1.92395 A26 1.89860 -0.00017 -0.00027 -0.00094 -0.00122 1.89738 A27 1.89656 -0.00018 -0.00040 -0.00106 -0.00146 1.89510 A28 1.92705 0.00010 -0.00034 0.00184 0.00150 1.92856 A29 1.96339 0.00002 0.00112 0.00016 0.00128 1.96468 A30 1.85327 -0.00003 -0.00034 -0.00123 -0.00157 1.85170 A31 2.09038 -0.00016 0.00068 -0.00195 -0.00127 2.08911 A32 2.09880 -0.00051 -0.00050 -0.00194 -0.00245 2.09635 A33 2.23051 0.00049 0.00045 0.00051 0.00096 2.23148 A34 1.95385 0.00001 0.00005 0.00144 0.00149 1.95534 A35 1.92889 -0.00012 0.00113 -0.00167 -0.00054 1.92835 A36 1.98248 0.00014 0.00104 0.00038 0.00142 1.98390 A37 1.94924 0.00001 0.00063 -0.00161 -0.00099 1.94826 A38 1.98114 0.00043 0.00061 0.00390 0.00449 1.98562 A39 1.98923 0.00042 0.00009 0.00358 0.00365 1.99287 A40 1.94825 -0.00020 0.00011 0.00222 0.00230 1.95055 A41 1.84578 0.00011 -0.00003 0.00068 0.00065 1.84643 D1 -0.69866 -0.00057 0.01258 -0.00401 0.00857 -0.69010 D2 -2.90088 0.00056 0.01327 0.00136 0.01463 -2.88625 D3 1.28008 0.00013 0.01393 0.00019 0.01413 1.29421 D4 -2.75268 -0.00061 0.01040 -0.00476 0.00563 -2.74705 D5 1.32828 0.00051 0.01109 0.00061 0.01170 1.33998 D6 -0.77394 0.00009 0.01175 -0.00055 0.01120 -0.76274 D7 0.49339 -0.00006 -0.03068 0.00630 -0.02438 0.46901 D8 -2.69501 0.00011 -0.03267 0.01193 -0.02074 -2.71574 D9 2.63530 -0.00005 -0.03025 0.00438 -0.02586 2.60944 D10 -0.55309 0.00012 -0.03224 0.01002 -0.02222 -0.57531 D11 -1.59423 -0.00032 -0.03232 0.00382 -0.02851 -1.62274 D12 1.50056 -0.00014 -0.03431 0.00945 -0.02486 1.47569 D13 -2.75872 -0.00022 0.00993 -0.00318 0.00674 -2.75197 D14 -0.65292 0.00003 0.01049 -0.00094 0.00955 -0.64337 D15 1.32778 0.00011 0.00960 0.00008 0.00968 1.33745 D16 1.41460 -0.00042 0.00829 -0.00113 0.00716 1.42176 D17 -2.76279 -0.00018 0.00885 0.00111 0.00997 -2.75282 D18 -0.78209 -0.00010 0.00796 0.00213 0.01009 -0.77200 D19 -0.60051 -0.00010 0.01016 -0.00183 0.00833 -0.59219 D20 1.50529 0.00014 0.01072 0.00041 0.01113 1.51642 D21 -2.79720 0.00022 0.00983 0.00143 0.01126 -2.78595 D22 -3.08843 -0.00019 0.00266 -0.00636 -0.00370 -3.09213 D23 0.00736 -0.00001 0.00078 -0.00080 -0.00001 0.00734 D24 3.09734 0.00007 -0.00228 0.00140 -0.00088 3.09646 D25 0.99178 0.00001 -0.00224 0.00009 -0.00215 0.98963 D26 -1.06197 0.00009 -0.00214 0.00077 -0.00137 -1.06335 D27 1.01520 0.00011 -0.00220 0.00026 -0.00195 1.01326 D28 -1.09036 0.00005 -0.00216 -0.00106 -0.00322 -1.09357 D29 3.13907 0.00013 -0.00206 -0.00038 -0.00244 3.13663 D30 -1.00679 -0.00015 -0.00167 -0.00146 -0.00314 -1.00993 D31 -3.11235 -0.00020 -0.00163 -0.00278 -0.00440 -3.11676 D32 1.11708 -0.00013 -0.00153 -0.00210 -0.00363 1.11345 D33 -3.13269 -0.00005 -0.00102 -0.00119 -0.00221 -3.13490 D34 1.03600 -0.00020 -0.00055 -0.00351 -0.00406 1.03194 D35 -0.97445 0.00001 0.00022 -0.00100 -0.00077 -0.97523 D36 -1.01233 0.00008 -0.00114 0.00058 -0.00057 -1.01290 D37 -3.12683 -0.00008 -0.00067 -0.00175 -0.00242 -3.12925 D38 1.14590 0.00014 0.00010 0.00077 0.00087 1.14677 D39 1.00186 0.00005 -0.00117 -0.00004 -0.00121 1.00065 D40 -1.11264 -0.00011 -0.00070 -0.00236 -0.00306 -1.11570 D41 -3.12309 0.00011 0.00007 0.00015 0.00023 -3.12286 D42 2.80185 0.00014 -0.01125 0.01112 -0.00013 2.80172 D43 -1.38393 0.00015 -0.01168 0.01181 0.00012 -1.38380 D44 0.68297 0.00020 -0.01162 0.01160 -0.00002 0.68295 D45 -3.00625 -0.00004 0.00119 -0.00179 -0.00060 -3.00685 D46 0.14402 -0.00010 0.00109 -0.00285 -0.00176 0.14226 D47 -0.16054 0.00015 -0.00171 0.00034 -0.00136 -0.16190 D48 -2.36719 0.00012 -0.00428 0.00357 -0.00071 -2.36789 D49 2.97367 0.00021 -0.00161 0.00124 -0.00037 2.97330 D50 0.76702 0.00018 -0.00418 0.00447 0.00028 0.76730 D51 -2.46529 -0.00052 0.00228 -0.01707 -0.01480 -2.48009 D52 -0.20866 -0.00003 0.00308 -0.00693 -0.00383 -0.21249 D53 0.68438 -0.00059 0.00218 -0.01803 -0.01587 0.66852 D54 2.94101 -0.00009 0.00299 -0.00789 -0.00490 2.93612 Item Value Threshold Converged? Maximum Force 0.003517 0.002500 NO RMS Force 0.000610 0.001667 YES Maximum Displacement 0.043048 0.010000 NO RMS Displacement 0.008873 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464112 0.000000 3 C 2.401177 1.526573 0.000000 4 O 2.717149 2.424902 1.212574 0.000000 5 C 2.465658 1.543771 2.593581 3.686189 0.000000 6 C 3.828127 2.602999 3.378628 4.581112 1.532756 7 C 4.977907 3.954824 4.741592 5.941196 2.548120 8 N 6.213959 5.050900 5.707499 6.919071 3.819330 9 C 7.261974 6.199240 6.937293 8.149799 4.879557 10 N 8.443701 7.305185 7.977290 9.182990 6.097513 11 N 7.617013 6.753463 7.605797 8.801266 5.298661 12 O 3.589879 2.414002 1.353716 2.245932 2.835505 13 H 1.018197 2.038714 2.429763 2.274719 3.338414 14 H 1.017314 2.043789 3.268976 3.623625 2.799771 15 H 2.157337 1.110143 2.092052 2.898577 2.157322 16 H 2.493930 2.130076 3.460686 4.423750 1.098938 17 H 2.843787 2.165845 2.729248 3.738172 1.097138 18 H 4.018310 2.836186 3.787701 4.925486 2.168216 19 H 4.275392 2.882169 3.148508 4.341014 2.177704 20 H 5.187234 4.236808 4.807895 5.967616 2.773196 21 H 4.956136 4.192161 5.241135 6.396467 2.747325 22 H 8.441453 7.198512 7.739838 8.922771 6.131757 23 H 9.260389 8.136758 8.756602 9.963303 6.863872 24 H 8.303739 7.496590 8.442525 9.635964 6.074631 25 H 6.927866 6.198719 7.124263 8.290158 4.697944 26 H 4.246452 3.231967 1.871782 2.264199 3.783770 6 7 8 9 10 6 C 0.000000 7 C 1.532780 0.000000 8 N 2.448789 1.451835 0.000000 9 C 3.627753 2.363395 1.279526 0.000000 10 N 4.721124 3.654706 2.319658 1.396625 0.000000 11 N 4.346396 2.867952 2.408847 1.401564 2.320251 12 O 3.092633 4.325328 5.084297 6.334152 7.287207 13 H 4.611586 5.867748 7.045184 8.145212 9.284574 14 H 4.040807 5.103925 6.308639 7.270922 8.428294 15 H 2.657855 4.126509 4.993812 6.153662 7.119334 16 H 2.155505 2.765277 4.100928 4.973389 6.236543 17 H 2.180197 2.794729 4.137366 5.137729 6.421837 18 H 1.099138 2.148688 2.665727 3.766763 4.678668 19 H 1.093526 2.146399 2.660218 3.932007 4.868216 20 H 2.156912 1.103466 2.108903 2.826311 4.141849 21 H 2.158877 1.108422 2.138130 2.612228 3.942170 22 H 4.654124 3.852260 2.404175 1.992167 1.013568 23 H 5.536684 4.348259 3.089155 2.029287 1.014697 24 H 5.128368 3.718009 3.177485 2.034060 2.469727 25 H 3.996589 2.512146 2.610619 2.036889 3.215760 26 H 4.038775 5.216965 5.895373 7.138630 8.032787 11 12 13 14 15 11 N 0.000000 12 O 7.116333 0.000000 13 H 8.571785 3.766545 0.000000 14 H 7.568520 4.401786 1.645005 0.000000 15 H 6.856353 2.812594 2.534058 2.360222 0.000000 16 H 5.172638 3.902003 3.494327 2.464773 2.625418 17 H 5.418653 2.799899 3.656840 3.387661 3.042959 18 H 4.598470 3.671963 4.749537 4.018049 2.460662 19 H 4.839996 2.463428 4.902132 4.671660 2.909879 20 H 3.067096 4.279321 6.064289 5.465189 4.649162 21 H 2.677815 5.071673 5.922976 4.894715 4.374289 22 H 3.194840 6.965631 9.211132 8.480844 6.926368 23 H 2.498240 8.001960 10.118359 9.276763 8.023726 24 H 1.013764 8.012737 9.270637 8.154322 7.524389 25 H 1.011461 6.761649 7.910122 6.866659 6.412183 26 H 7.950189 0.975733 4.232779 5.124420 3.601588 16 17 18 19 20 16 H 0.000000 17 H 1.750691 0.000000 18 H 2.505091 3.084772 0.000000 19 H 3.072639 2.554923 1.758365 0.000000 20 H 3.096129 2.566875 3.056995 2.490408 0.000000 21 H 2.503698 3.074545 2.504044 3.056494 1.767591 22 H 6.415284 6.502161 4.549758 4.608570 4.380873 23 H 7.001915 7.073520 5.603818 5.640772 4.640360 24 H 5.833903 6.278513 5.224091 5.684719 4.033233 25 H 4.454004 4.756947 4.348943 4.635446 2.614007 26 H 4.836719 3.638839 4.599152 3.312318 5.088685 21 22 23 24 25 21 H 0.000000 22 H 4.347054 0.000000 23 H 4.618902 1.677806 0.000000 24 H 3.360234 3.457773 2.530238 0.000000 25 H 2.057996 4.001680 3.491410 1.676594 0.000000 26 H 6.007185 7.648649 8.709965 8.867906 7.626155 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.306654 1.722387 0.264485 2 6 0 2.438275 0.557836 0.447141 3 6 0 3.209297 -0.653089 -0.072101 4 8 0 4.419143 -0.729768 -0.099106 5 6 0 1.070408 0.805918 -0.224145 6 6 0 -0.091347 -0.040052 0.308772 7 6 0 -1.424788 0.308060 -0.362173 8 7 0 -2.490763 -0.512931 0.183259 9 6 0 -3.708208 -0.143339 0.047546 10 7 0 -4.728080 -0.836193 0.703574 11 7 0 -4.203840 0.920061 -0.719207 12 8 0 2.415962 -1.678732 -0.460972 13 1 0 4.264988 1.462100 0.489365 14 1 0 3.025902 2.460959 0.905280 15 1 0 2.250359 0.316612 1.514341 16 1 0 0.838828 1.868253 -0.064522 17 1 0 1.177442 0.684705 -1.309301 18 1 0 -0.198870 0.113853 1.391757 19 1 0 0.102366 -1.106216 0.161905 20 1 0 -1.327833 0.143471 -1.448980 21 1 0 -1.613575 1.392410 -0.231245 22 1 0 -4.367985 -1.687444 1.119537 23 1 0 -5.537569 -1.018697 0.119596 24 1 0 -4.973345 1.414845 -0.282438 25 1 0 -3.492254 1.555373 -1.055476 26 1 0 3.021078 -2.397475 -0.724220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4616398 0.2843739 0.2648742 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.4578344498 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.519404696 A.U. after 11 cycles Convg = 0.7982D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002243279 RMS 0.000323677 Step number 21 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 7.82D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00091 0.00232 0.00234 0.00659 0.00795 Eigenvalues --- 0.01395 0.01880 0.02394 0.03186 0.03260 Eigenvalues --- 0.03391 0.03477 0.03650 0.03986 0.04156 Eigenvalues --- 0.04371 0.04655 0.04708 0.04733 0.04852 Eigenvalues --- 0.05070 0.05367 0.06046 0.07155 0.08255 Eigenvalues --- 0.08872 0.11395 0.12209 0.12699 0.13901 Eigenvalues --- 0.15817 0.16008 0.16027 0.16083 0.16125 Eigenvalues --- 0.17081 0.17189 0.18462 0.19533 0.21972 Eigenvalues --- 0.22102 0.22808 0.24242 0.24973 0.26007 Eigenvalues --- 0.26897 0.27382 0.27876 0.29310 0.29764 Eigenvalues --- 0.34116 0.34291 0.34373 0.34386 0.34422 Eigenvalues --- 0.34471 0.34778 0.36401 0.38660 0.43962 Eigenvalues --- 0.43992 0.45356 0.52253 0.60401 0.61162 Eigenvalues --- 0.61223 0.63569 0.65784 0.72542 0.76006 Eigenvalues --- 0.77255 0.984231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.03158 -1.08051 0.04893 Cosine: 0.992 > 0.500 Length: 1.027 GDIIS step was calculated using 3 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.01248229 RMS(Int)= 0.00014723 Iteration 2 RMS(Cart)= 0.00016373 RMS(Int)= 0.00002058 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002058 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76677 0.00016 0.00041 -0.00034 0.00007 2.76684 R2 1.92411 -0.00001 -0.00008 -0.00008 -0.00016 1.92395 R3 1.92245 0.00000 -0.00011 -0.00006 -0.00017 1.92228 R4 2.88481 -0.00014 -0.00261 0.00063 -0.00198 2.88282 R5 2.91730 -0.00036 0.00173 -0.00062 0.00111 2.91842 R6 2.09787 -0.00016 -0.00082 -0.00015 -0.00097 2.09690 R7 2.29143 0.00027 0.00040 0.00001 0.00040 2.29184 R8 2.55815 -0.00115 -0.00236 -0.00037 -0.00273 2.55542 R9 2.89649 -0.00010 -0.00070 -0.00011 -0.00080 2.89569 R10 2.07669 0.00002 -0.00020 0.00007 -0.00013 2.07656 R11 2.07329 0.00002 0.00012 -0.00001 0.00010 2.07339 R12 2.89653 0.00000 0.00054 -0.00010 0.00043 2.89697 R13 2.07707 -0.00001 0.00010 0.00001 0.00010 2.07717 R14 2.06646 0.00015 0.00052 -0.00007 0.00045 2.06692 R15 2.74357 0.00009 -0.00175 0.00050 -0.00125 2.74232 R16 2.08525 0.00009 0.00094 0.00012 0.00106 2.08631 R17 2.09461 0.00013 0.00073 0.00033 0.00107 2.09568 R18 2.41795 0.00047 0.00134 0.00041 0.00175 2.41971 R19 2.63924 0.00224 0.00341 0.00331 0.00671 2.64595 R20 2.64857 -0.00153 -0.00764 -0.00208 -0.00972 2.63885 R21 1.91537 0.00040 0.00101 0.00068 0.00169 1.91706 R22 1.91750 0.00048 0.00158 0.00079 0.00237 1.91987 R23 1.91574 0.00042 -0.00089 0.00059 -0.00030 1.91543 R24 1.91138 0.00050 -0.00063 0.00073 0.00011 1.91149 R25 1.84387 0.00046 -0.00011 0.00057 0.00046 1.84433 A1 1.90430 -0.00009 0.00199 -0.00184 0.00014 1.90444 A2 1.91261 0.00011 0.00063 0.00051 0.00114 1.91375 A3 1.88202 -0.00003 0.00088 -0.00043 0.00045 1.88247 A4 1.86392 0.00021 0.00268 -0.00147 0.00119 1.86511 A5 1.92140 0.00009 0.00061 -0.00100 -0.00039 1.92100 A6 1.97486 -0.00007 0.00123 -0.00046 0.00075 1.97561 A7 2.01206 -0.00051 -0.00669 0.00052 -0.00617 2.00590 A8 1.81328 0.00014 0.00269 0.00159 0.00427 1.81755 A9 1.87858 0.00012 -0.00048 0.00093 0.00047 1.87905 A10 2.16720 -0.00013 0.00378 -0.00177 0.00202 2.16921 A11 1.98527 -0.00010 -0.00361 0.00206 -0.00155 1.98372 A12 2.12989 0.00023 -0.00001 -0.00046 -0.00048 2.12941 A13 2.01718 -0.00046 -0.00198 -0.00039 -0.00237 2.01481 A14 1.85345 0.00005 0.00010 -0.00070 -0.00060 1.85285 A15 1.90275 0.00013 0.00014 -0.00013 0.00001 1.90276 A16 1.90003 0.00026 0.00310 -0.00009 0.00301 1.90304 A17 1.93569 0.00010 -0.00125 0.00083 -0.00042 1.93527 A18 1.84525 -0.00005 0.00017 0.00049 0.00066 1.84591 A19 1.96258 0.00014 0.00068 0.00035 0.00103 1.96361 A20 1.91712 0.00000 0.00092 -0.00012 0.00081 1.91792 A21 1.93601 -0.00010 -0.00109 -0.00004 -0.00114 1.93488 A22 1.89061 -0.00007 0.00018 -0.00053 -0.00036 1.89026 A23 1.89309 -0.00000 -0.00018 0.00025 0.00008 1.89317 A24 1.86104 0.00002 -0.00056 0.00006 -0.00050 1.86054 A25 1.92395 0.00009 0.00125 0.00036 0.00161 1.92556 A26 1.89738 -0.00004 -0.00120 0.00019 -0.00102 1.89636 A27 1.89510 -0.00006 -0.00143 -0.00016 -0.00159 1.89351 A28 1.92856 0.00004 0.00162 0.00053 0.00215 1.93071 A29 1.96468 -0.00001 0.00110 -0.00047 0.00063 1.96531 A30 1.85170 -0.00002 -0.00156 -0.00047 -0.00204 1.84966 A31 2.08911 -0.00008 -0.00145 -0.00071 -0.00216 2.08695 A32 2.09635 -0.00029 -0.00242 -0.00091 -0.00333 2.09302 A33 2.23148 0.00027 0.00090 0.00066 0.00156 2.23303 A34 1.95534 0.00002 0.00153 0.00026 0.00178 1.95712 A35 1.92835 -0.00022 -0.00079 -0.00299 -0.00379 1.92456 A36 1.98390 -0.00011 0.00125 -0.00310 -0.00185 1.98204 A37 1.94826 0.00011 -0.00114 -0.00204 -0.00320 1.94506 A38 1.98562 0.00026 0.00451 0.00264 0.00705 1.99267 A39 1.99287 0.00038 0.00375 0.00384 0.00749 2.00037 A40 1.95055 -0.00014 0.00235 0.00149 0.00369 1.95424 A41 1.84643 0.00011 0.00068 0.00011 0.00079 1.84722 D1 -0.69010 -0.00022 0.00632 0.00281 0.00914 -0.68096 D2 -2.88625 0.00021 0.01244 0.00378 0.01623 -2.87002 D3 1.29421 0.00004 0.01179 0.00361 0.01540 1.30961 D4 -2.74705 -0.00020 0.00373 0.00411 0.00784 -2.73921 D5 1.33998 0.00023 0.00985 0.00508 0.01494 1.35492 D6 -0.76274 0.00006 0.00920 0.00491 0.01411 -0.74864 D7 0.46901 -0.00002 -0.01902 -0.00694 -0.02596 0.44305 D8 -2.71574 -0.00000 -0.01486 -0.01136 -0.02622 -2.74196 D9 2.60944 -0.00008 -0.02064 -0.00899 -0.02962 2.57982 D10 -0.57531 -0.00006 -0.01648 -0.01341 -0.02988 -0.60519 D11 -1.62274 -0.00010 -0.02295 -0.00652 -0.02948 -1.65221 D12 1.47569 -0.00009 -0.01879 -0.01094 -0.02974 1.44596 D13 -2.75197 -0.00011 0.00497 0.00492 0.00990 -2.74208 D14 -0.64337 -0.00003 0.00775 0.00405 0.01181 -0.63157 D15 1.33745 0.00000 0.00806 0.00420 0.01227 1.34972 D16 1.42176 -0.00010 0.00573 0.00724 0.01297 1.43473 D17 -2.75282 -0.00002 0.00851 0.00637 0.01488 -2.73794 D18 -0.77200 0.00002 0.00882 0.00653 0.01535 -0.75665 D19 -0.59219 -0.00007 0.00656 0.00433 0.01089 -0.58130 D20 1.51642 0.00001 0.00934 0.00346 0.01280 1.52921 D21 -2.78595 0.00005 0.00965 0.00361 0.01326 -2.77269 D22 -3.09213 -0.00007 -0.00435 0.00102 -0.00332 -3.09545 D23 0.00734 -0.00007 -0.00017 -0.00333 -0.00350 0.00384 D24 3.09646 0.00001 -0.00045 -0.00346 -0.00392 3.09254 D25 0.98963 0.00000 -0.00177 -0.00294 -0.00471 0.98492 D26 -1.06335 0.00004 -0.00099 -0.00292 -0.00391 -1.06726 D27 1.01326 0.00006 -0.00157 -0.00223 -0.00380 1.00946 D28 -1.09357 0.00005 -0.00289 -0.00171 -0.00459 -1.09817 D29 3.13663 0.00008 -0.00211 -0.00169 -0.00379 3.13284 D30 -1.00993 -0.00009 -0.00290 -0.00324 -0.00614 -1.01607 D31 -3.11676 -0.00010 -0.00422 -0.00272 -0.00693 -3.12369 D32 1.11345 -0.00007 -0.00344 -0.00270 -0.00613 1.10732 D33 -3.13490 -0.00000 -0.00208 0.00097 -0.00111 -3.13601 D34 1.03194 -0.00008 -0.00408 -0.00003 -0.00411 1.02783 D35 -0.97523 -0.00000 -0.00084 0.00051 -0.00033 -0.97556 D36 -1.01290 0.00004 -0.00036 0.00068 0.00032 -1.01257 D37 -3.12925 -0.00003 -0.00236 -0.00032 -0.00268 -3.13193 D38 1.14677 0.00005 0.00088 0.00022 0.00110 1.14787 D39 1.00065 0.00003 -0.00101 0.00061 -0.00041 1.00025 D40 -1.11570 -0.00005 -0.00302 -0.00039 -0.00341 -1.11910 D41 -3.12286 0.00003 0.00022 0.00015 0.00037 -3.12249 D42 2.80172 0.00015 0.00211 0.00937 0.01149 2.81320 D43 -1.38380 0.00018 0.00246 0.01018 0.01265 -1.37115 D44 0.68295 0.00018 0.00230 0.00964 0.01194 0.69489 D45 -3.00685 -0.00002 -0.00086 -0.00126 -0.00212 -3.00896 D46 0.14226 -0.00007 -0.00203 -0.00253 -0.00457 0.13769 D47 -0.16190 0.00010 -0.00106 0.00222 0.00117 -0.16073 D48 -2.36789 0.00022 0.00013 0.00986 0.00998 -2.35791 D49 2.97330 0.00015 -0.00006 0.00332 0.00326 2.97656 D50 0.76730 0.00027 0.00113 0.01095 0.01207 0.77937 D51 -2.48009 -0.00043 -0.01572 -0.01236 -0.02813 -2.50821 D52 -0.21249 -0.00002 -0.00457 -0.00404 -0.00856 -0.22104 D53 0.66852 -0.00048 -0.01680 -0.01355 -0.03040 0.63812 D54 2.93612 -0.00007 -0.00565 -0.00523 -0.01083 2.92529 Item Value Threshold Converged? Maximum Force 0.002243 0.002500 YES RMS Force 0.000324 0.001667 YES Maximum Displacement 0.058784 0.010000 NO RMS Displacement 0.012481 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464148 0.000000 3 C 2.401418 1.525524 0.000000 4 O 2.713952 2.425401 1.212788 0.000000 5 C 2.465840 1.544360 2.588117 3.676746 0.000000 6 C 3.824814 2.601197 3.377386 4.580780 1.532331 7 C 4.976663 3.954597 4.739809 5.936776 2.548836 8 N 6.211344 5.050110 5.707907 6.920210 3.819962 9 C 7.260781 6.200214 6.937209 8.149436 4.880791 10 N 8.444730 7.308583 7.981143 9.189214 6.101676 11 N 7.614837 6.752121 7.599525 8.791279 5.297320 12 O 3.592999 2.410711 1.352272 2.244537 2.834789 13 H 1.018110 2.038781 2.427437 2.270548 3.336945 14 H 1.017226 2.044539 3.267988 3.621418 2.807831 15 H 2.157491 1.109632 2.094146 2.913163 2.157815 16 H 2.489323 2.130074 3.453886 4.411602 1.098867 17 H 2.849961 2.166410 2.716548 3.714847 1.097192 18 H 4.010572 2.832402 3.787857 4.931590 2.168473 19 H 4.273971 2.880515 3.148785 4.343422 2.176691 20 H 5.187633 4.236622 4.804171 5.956828 2.771675 21 H 4.951972 4.190550 5.237301 6.389052 2.747311 22 H 8.435921 7.195456 7.739811 8.927315 6.130226 23 H 9.259872 8.136609 8.753337 9.960555 6.864822 24 H 8.322622 7.515752 8.453778 9.644850 6.092072 25 H 6.930631 6.203351 7.124355 8.284459 4.702619 26 H 4.249210 3.229815 1.871246 2.263199 3.779924 6 7 8 9 10 6 C 0.000000 7 C 1.533010 0.000000 8 N 2.449813 1.451173 0.000000 9 C 3.630299 2.362120 1.280453 0.000000 10 N 4.725987 3.655887 2.321344 1.400176 0.000000 11 N 4.345447 2.864424 2.405917 1.396421 2.320324 12 O 3.090535 4.327357 5.084995 6.334287 7.288341 13 H 4.609362 5.866442 7.043813 8.145438 9.287907 14 H 4.040403 5.108015 6.308789 7.274888 8.432758 15 H 2.652361 4.122398 4.988237 6.152417 7.119798 16 H 2.157303 2.767106 4.103603 4.977604 6.244402 17 H 2.179557 2.797968 4.138998 5.138186 6.424836 18 H 1.099193 2.148665 2.666807 3.773222 4.687006 19 H 1.093764 2.146834 2.661728 3.933566 4.871842 20 H 2.156772 1.104027 2.110282 2.821706 4.141132 21 H 2.158309 1.108986 2.138428 2.614149 3.946309 22 H 4.653141 3.848758 2.401217 1.993436 1.014464 23 H 5.537920 4.347853 3.088843 2.032228 1.015950 24 H 5.144909 3.727709 3.183372 2.033848 2.466105 25 H 4.002231 2.516642 2.615240 2.037086 3.218385 26 H 4.037303 5.216801 5.896418 7.137867 8.034601 11 12 13 14 15 11 N 0.000000 12 O 7.112544 0.000000 13 H 8.569718 3.764383 0.000000 14 H 7.575464 4.401240 1.645134 0.000000 15 H 6.854189 2.798573 2.540154 2.357646 0.000000 16 H 5.175366 3.900629 3.490517 2.473983 2.630870 17 H 5.416929 2.798904 3.655310 3.404080 3.041570 18 H 4.602594 3.665296 4.746173 4.010357 2.453811 19 H 4.836395 2.460650 4.900552 4.670881 2.902145 20 H 3.057164 4.285286 6.062167 5.472355 4.645050 21 H 2.681133 5.072697 5.919632 4.897790 4.370839 22 H 3.193037 6.961675 9.208200 8.476274 6.918743 23 H 2.503395 7.995759 10.118576 9.282312 8.021017 24 H 1.013604 8.021607 9.290731 8.184778 7.545603 25 H 1.011518 6.767625 7.912664 6.878637 6.415926 26 H 7.942756 0.975976 4.230638 5.123949 3.594275 16 17 18 19 20 16 H 0.000000 17 H 1.751114 0.000000 18 H 2.509717 3.084810 0.000000 19 H 3.073500 2.551128 1.758276 0.000000 20 H 3.093056 2.567664 3.056998 2.491555 0.000000 21 H 2.504680 3.079288 2.503359 3.056569 1.767133 22 H 6.417133 6.499983 4.550408 4.607472 4.378504 23 H 7.008709 7.072103 5.610229 5.637808 4.635860 24 H 5.858470 6.291507 5.250046 5.694984 4.030230 25 H 4.459934 4.763371 4.357330 4.640126 2.612991 26 H 4.831991 3.629100 4.596912 3.311313 5.089237 21 22 23 24 25 21 H 0.000000 22 H 4.345510 0.000000 23 H 4.625482 1.677756 0.000000 24 H 3.380746 3.455290 2.524649 0.000000 25 H 2.065984 4.003112 3.497933 1.678603 0.000000 26 H 6.005823 7.647453 8.702139 8.872352 7.627812 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.305813 1.721171 0.275114 2 6 0 2.439021 0.554440 0.451584 3 6 0 3.208391 -0.652360 -0.076551 4 8 0 4.417999 -0.720808 -0.131478 5 6 0 1.072826 0.802222 -0.224555 6 6 0 -0.089850 -0.038726 0.313060 7 6 0 -1.424412 0.309248 -0.356249 8 7 0 -2.491354 -0.507447 0.191972 9 6 0 -3.708766 -0.139257 0.043974 10 7 0 -4.732638 -0.831123 0.702382 11 7 0 -4.199099 0.914290 -0.730367 12 8 0 2.414859 -1.685530 -0.439190 13 1 0 4.266117 1.458338 0.487913 14 1 0 3.031134 2.452960 0.926101 15 1 0 2.247926 0.309080 1.516743 16 1 0 0.845287 1.866580 -0.073311 17 1 0 1.181423 0.671743 -1.308535 18 1 0 -0.195457 0.118138 1.395865 19 1 0 0.102135 -1.105850 0.169151 20 1 0 -1.327803 0.144058 -1.443564 21 1 0 -1.609757 1.395056 -0.227724 22 1 0 -4.368201 -1.676986 1.127635 23 1 0 -5.534844 -1.028576 0.111085 24 1 0 -4.989249 1.398475 -0.319732 25 1 0 -3.492473 1.557195 -1.062818 26 1 0 3.018592 -2.401139 -0.714759 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4645022 0.2843358 0.2649433 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.5709809240 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.519465963 A.U. after 11 cycles Convg = 0.8326D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000665057 RMS 0.000142502 Step number 22 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 1.04D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00094 0.00232 0.00234 0.00664 0.00785 Eigenvalues --- 0.01091 0.01873 0.02133 0.03186 0.03259 Eigenvalues --- 0.03395 0.03477 0.03648 0.03975 0.04081 Eigenvalues --- 0.04359 0.04702 0.04704 0.04746 0.04902 Eigenvalues --- 0.05061 0.05392 0.06110 0.07160 0.08267 Eigenvalues --- 0.08862 0.11456 0.12228 0.12692 0.13908 Eigenvalues --- 0.15777 0.16013 0.16062 0.16118 0.16169 Eigenvalues --- 0.16951 0.17139 0.18457 0.19550 0.21960 Eigenvalues --- 0.22148 0.22749 0.24484 0.25104 0.25972 Eigenvalues --- 0.26866 0.27420 0.27873 0.29459 0.30003 Eigenvalues --- 0.34237 0.34320 0.34373 0.34389 0.34417 Eigenvalues --- 0.34489 0.34768 0.36359 0.39978 0.43964 Eigenvalues --- 0.43991 0.45960 0.56606 0.60698 0.61164 Eigenvalues --- 0.61503 0.63962 0.65692 0.72822 0.76291 Eigenvalues --- 0.77200 0.983921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.28110 -0.27224 -0.18267 0.17381 Cosine: 0.973 > 0.500 Length: 1.170 GDIIS step was calculated using 4 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.01117418 RMS(Int)= 0.00007224 Iteration 2 RMS(Cart)= 0.00008949 RMS(Int)= 0.00000658 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000658 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76684 0.00007 0.00073 0.00000 0.00073 2.76757 R2 1.92395 0.00004 0.00004 0.00008 0.00012 1.92407 R3 1.92228 0.00003 0.00008 0.00006 0.00014 1.92242 R4 2.88282 0.00041 0.00011 0.00069 0.00080 2.88362 R5 2.91842 -0.00000 -0.00065 0.00052 -0.00013 2.91829 R6 2.09690 -0.00005 -0.00046 0.00003 -0.00043 2.09647 R7 2.29184 0.00022 0.00008 0.00023 0.00031 2.29215 R8 2.55542 0.00003 -0.00072 0.00007 -0.00064 2.55478 R9 2.89569 0.00007 -0.00007 0.00020 0.00013 2.89581 R10 2.07656 -0.00002 0.00008 -0.00010 -0.00002 2.07654 R11 2.07339 -0.00001 -0.00007 0.00000 -0.00006 2.07333 R12 2.89697 -0.00011 -0.00007 -0.00029 -0.00036 2.89661 R13 2.07717 -0.00003 -0.00003 -0.00001 -0.00004 2.07713 R14 2.06692 0.00002 0.00017 -0.00004 0.00013 2.06705 R15 2.74232 0.00031 0.00010 0.00035 0.00045 2.74277 R16 2.08631 -0.00013 0.00021 -0.00022 -0.00001 2.08630 R17 2.09568 -0.00007 0.00018 -0.00015 0.00004 2.09571 R18 2.41971 -0.00045 0.00034 -0.00057 -0.00023 2.41947 R19 2.64595 0.00036 0.00211 0.00061 0.00272 2.64867 R20 2.63885 0.00067 -0.00221 0.00004 -0.00217 2.63668 R21 1.91706 -0.00028 0.00043 -0.00032 0.00011 1.91717 R22 1.91987 -0.00039 0.00057 -0.00041 0.00016 1.92003 R23 1.91543 0.00025 0.00008 -0.00002 0.00006 1.91549 R24 1.91149 0.00027 0.00020 0.00003 0.00023 1.91172 R25 1.84433 0.00021 0.00026 0.00013 0.00039 1.84472 A1 1.90444 0.00001 -0.00055 0.00031 -0.00023 1.90421 A2 1.91375 -0.00002 -0.00010 -0.00031 -0.00041 1.91334 A3 1.88247 -0.00001 -0.00066 0.00025 -0.00040 1.88207 A4 1.86511 0.00004 -0.00122 0.00134 0.00012 1.86523 A5 1.92100 -0.00003 -0.00003 0.00040 0.00035 1.92136 A6 1.97561 0.00002 -0.00025 0.00006 -0.00019 1.97543 A7 2.00590 0.00002 -0.00058 0.00007 -0.00051 2.00539 A8 1.81755 -0.00007 0.00140 -0.00139 0.00003 1.81758 A9 1.87905 0.00002 0.00070 -0.00056 0.00015 1.87920 A10 2.16921 -0.00032 -0.00099 -0.00015 -0.00113 2.16808 A11 1.98372 0.00003 0.00092 -0.00063 0.00030 1.98402 A12 2.12941 0.00029 0.00012 0.00083 0.00095 2.13036 A13 2.01481 -0.00004 -0.00126 0.00058 -0.00069 2.01413 A14 1.85285 0.00005 0.00036 0.00027 0.00064 1.85349 A15 1.90276 -0.00000 -0.00012 -0.00011 -0.00023 1.90253 A16 1.90304 -0.00001 0.00054 -0.00018 0.00035 1.90339 A17 1.93527 0.00001 0.00011 -0.00026 -0.00015 1.93512 A18 1.84591 -0.00001 0.00055 -0.00036 0.00019 1.84610 A19 1.96361 0.00002 0.00047 -0.00012 0.00035 1.96396 A20 1.91792 -0.00004 0.00026 -0.00039 -0.00014 1.91779 A21 1.93488 -0.00000 -0.00044 0.00014 -0.00030 1.93458 A22 1.89026 0.00001 -0.00017 0.00017 -0.00001 1.89025 A23 1.89317 -0.00000 -0.00009 0.00017 0.00008 1.89325 A24 1.86054 0.00001 -0.00004 0.00005 0.00001 1.86055 A25 1.92556 -0.00010 0.00033 -0.00050 -0.00017 1.92539 A26 1.89636 0.00011 -0.00010 0.00093 0.00083 1.89719 A27 1.89351 0.00009 -0.00017 0.00053 0.00036 1.89386 A28 1.93071 -0.00004 0.00086 -0.00066 0.00020 1.93090 A29 1.96531 -0.00005 -0.00060 -0.00065 -0.00126 1.96405 A30 1.84966 0.00000 -0.00034 0.00047 0.00013 1.84978 A31 2.08695 -0.00025 -0.00110 -0.00137 -0.00247 2.08448 A32 2.09302 0.00015 -0.00060 0.00051 -0.00009 2.09293 A33 2.23303 -0.00021 0.00012 -0.00092 -0.00080 2.23224 A34 1.95712 0.00006 0.00048 0.00041 0.00089 1.95801 A35 1.92456 -0.00029 -0.00187 -0.00156 -0.00345 1.92111 A36 1.98204 -0.00015 -0.00125 -0.00034 -0.00160 1.98044 A37 1.94506 0.00012 -0.00136 -0.00043 -0.00181 1.94325 A38 1.99267 -0.00005 0.00159 0.00030 0.00186 1.99453 A39 2.00037 0.00009 0.00207 0.00081 0.00286 2.00323 A40 1.95424 0.00008 0.00098 0.00144 0.00238 1.95662 A41 1.84722 0.00004 0.00025 0.00032 0.00056 1.84779 D1 -0.68096 0.00003 -0.00629 0.00492 -0.00137 -0.68233 D2 -2.87002 -0.00000 -0.00473 0.00369 -0.00104 -2.87106 D3 1.30961 -0.00002 -0.00544 0.00408 -0.00136 1.30825 D4 -2.73921 0.00005 -0.00513 0.00462 -0.00051 -2.73972 D5 1.35492 0.00001 -0.00357 0.00339 -0.00018 1.35474 D6 -0.74864 -0.00001 -0.00428 0.00378 -0.00050 -0.74914 D7 0.44305 -0.00008 0.01427 -0.01192 0.00234 0.44539 D8 -2.74196 -0.00002 0.01564 -0.01028 0.00535 -2.73661 D9 2.57982 -0.00007 0.01292 -0.01037 0.00255 2.58237 D10 -0.60519 -0.00001 0.01429 -0.00873 0.00556 -0.59963 D11 -1.65221 -0.00008 0.01441 -0.01192 0.00248 -1.64973 D12 1.44596 -0.00002 0.01578 -0.01029 0.00550 1.45145 D13 -2.74208 -0.00004 -0.00420 0.00033 -0.00387 -2.74595 D14 -0.63157 -0.00003 -0.00404 0.00066 -0.00339 -0.63495 D15 1.34972 -0.00002 -0.00328 0.00033 -0.00295 1.34677 D16 1.43473 -0.00008 -0.00217 -0.00177 -0.00394 1.43079 D17 -2.73794 -0.00008 -0.00201 -0.00144 -0.00346 -2.74140 D18 -0.75665 -0.00007 -0.00125 -0.00177 -0.00302 -0.75967 D19 -0.58130 -0.00002 -0.00408 0.00029 -0.00378 -0.58508 D20 1.52921 -0.00002 -0.00392 0.00062 -0.00330 1.52592 D21 -2.77269 -0.00000 -0.00315 0.00029 -0.00286 -2.77555 D22 -3.09545 -0.00004 -0.00286 -0.00038 -0.00324 -3.09869 D23 0.00384 0.00000 -0.00154 0.00118 -0.00036 0.00348 D24 3.09254 0.00002 0.00051 0.00023 0.00074 3.09328 D25 0.98492 0.00002 0.00025 0.00036 0.00061 0.98553 D26 -1.06726 0.00003 0.00041 0.00046 0.00086 -1.06639 D27 1.00946 -0.00001 0.00048 -0.00037 0.00011 1.00956 D28 -1.09817 -0.00002 0.00021 -0.00024 -0.00002 -1.09819 D29 3.13284 0.00000 0.00037 -0.00014 0.00023 3.13307 D30 -1.01607 0.00000 -0.00057 0.00032 -0.00025 -1.01631 D31 -3.12369 -0.00001 -0.00083 0.00046 -0.00038 -3.12407 D32 1.10732 0.00001 -0.00067 0.00055 -0.00012 1.10720 D33 -3.13601 0.00002 0.00039 -0.00039 0.00001 -3.13600 D34 1.02783 0.00006 -0.00080 0.00014 -0.00066 1.02717 D35 -0.97556 -0.00005 -0.00026 -0.00117 -0.00143 -0.97699 D36 -1.01257 -0.00000 0.00090 -0.00084 0.00006 -1.01252 D37 -3.13193 0.00003 -0.00030 -0.00031 -0.00061 -3.13254 D38 1.14787 -0.00007 0.00024 -0.00162 -0.00138 1.14649 D39 1.00025 0.00001 0.00071 -0.00060 0.00010 1.00035 D40 -1.11910 0.00005 -0.00049 -0.00007 -0.00057 -1.11967 D41 -3.12249 -0.00006 0.00005 -0.00139 -0.00133 -3.12383 D42 2.81320 0.00014 0.01121 0.00570 0.01691 2.83011 D43 -1.37115 0.00020 0.01185 0.00611 0.01796 -1.35319 D44 0.69489 0.00014 0.01161 0.00582 0.01743 0.71232 D45 -3.00896 -0.00001 -0.00145 0.00002 -0.00143 -3.01039 D46 0.13769 -0.00002 -0.00207 -0.00083 -0.00290 0.13480 D47 -0.16073 0.00006 0.00153 0.00241 0.00395 -0.15678 D48 -2.35791 0.00025 0.00584 0.00450 0.01033 -2.34758 D49 2.97656 0.00007 0.00206 0.00313 0.00519 2.98175 D50 0.77937 0.00026 0.00637 0.00522 0.01158 0.79096 D51 -2.50821 -0.00020 -0.00966 -0.00525 -0.01492 -2.52313 D52 -0.22104 -0.00004 -0.00463 -0.00201 -0.00663 -0.22767 D53 0.63812 -0.00021 -0.01023 -0.00605 -0.01629 0.62182 D54 2.92529 -0.00005 -0.00521 -0.00281 -0.00800 2.91728 Item Value Threshold Converged? Maximum Force 0.000665 0.002500 YES RMS Force 0.000143 0.001667 YES Maximum Displacement 0.061621 0.010000 NO RMS Displacement 0.011186 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464535 0.000000 3 C 2.402178 1.525946 0.000000 4 O 2.714116 2.425211 1.212952 0.000000 5 C 2.466399 1.544291 2.587991 3.676908 0.000000 6 C 3.825781 2.600630 3.374320 4.577913 1.532398 7 C 4.978176 3.954273 4.737205 5.934680 2.549032 8 N 6.212850 5.049477 5.703874 6.916277 3.820211 9 C 7.265071 6.201568 6.932525 8.144939 4.881341 10 N 8.452036 7.313142 7.979754 9.187798 6.104980 11 N 7.618076 6.751365 7.590706 8.782887 5.294851 12 O 3.592528 2.411027 1.351931 2.244964 2.832791 13 H 1.018176 2.039013 2.428482 2.270845 3.337452 14 H 1.017300 2.044654 3.268692 3.621384 2.808103 15 H 2.157525 1.109404 2.094367 2.911942 2.157702 16 H 2.491690 2.130496 3.454857 4.413186 1.098856 17 H 2.848860 2.166155 2.717018 3.715903 1.097160 18 H 4.012512 2.831808 3.784424 4.927998 2.168415 19 H 4.273330 2.879204 3.143697 4.338255 2.176585 20 H 5.188676 4.236944 4.802954 5.956296 2.772360 21 H 4.955686 4.191525 5.236801 6.389394 2.748540 22 H 8.437155 7.194748 7.735210 8.922412 6.129493 23 H 9.262278 8.134749 8.742071 9.948860 6.862876 24 H 8.340365 7.528399 8.456484 9.648356 6.100685 25 H 6.934771 6.203990 7.118437 8.279202 4.701586 26 H 4.249166 3.230629 1.871482 2.264487 3.778193 6 7 8 9 10 6 C 0.000000 7 C 1.532822 0.000000 8 N 2.449708 1.451412 0.000000 9 C 3.631502 2.360534 1.280330 0.000000 10 N 4.730012 3.656326 2.322443 1.401615 0.000000 11 N 4.344008 2.859668 2.404298 1.395272 2.321261 12 O 3.085882 4.321764 5.078447 6.324414 7.282506 13 H 4.609516 5.867290 7.044245 8.148684 9.294314 14 H 4.042398 5.110442 6.311810 7.282972 8.443797 15 H 2.652754 4.122442 4.988281 6.156883 7.127772 16 H 2.157614 2.767783 4.104413 4.980872 6.249486 17 H 2.179482 2.798249 4.139356 5.134997 6.424648 18 H 1.099171 2.148478 2.666562 3.779617 4.695760 19 H 1.093833 2.146777 2.661666 3.932097 4.874227 20 H 2.157218 1.104020 2.110626 2.812884 4.135873 21 H 2.158425 1.109005 2.137779 2.615596 3.947444 22 H 4.652671 3.846537 2.398889 1.992436 1.014523 23 H 5.536051 4.345128 3.086622 2.032546 1.016036 24 H 5.154101 3.729622 3.185576 2.034028 2.463830 25 H 4.002529 2.514285 2.616462 2.037956 3.219932 26 H 4.032505 5.210537 5.888623 7.125534 8.026139 11 12 13 14 15 11 N 0.000000 12 O 7.095971 0.000000 13 H 8.571865 3.764753 0.000000 14 H 7.584546 4.401311 1.645004 0.000000 15 H 6.857968 2.801426 2.539565 2.357540 0.000000 16 H 5.178364 3.899098 3.492709 2.475432 2.629867 17 H 5.407591 2.796465 3.654847 3.402513 3.041629 18 H 4.609685 3.661349 4.746891 4.013821 2.453720 19 H 4.829993 2.454355 4.898941 4.671654 2.902979 20 H 3.039000 4.280619 6.063018 5.473793 4.645958 21 H 2.684526 5.068786 5.922784 4.901976 4.370941 22 H 3.192379 6.955436 9.208435 8.479570 6.919807 23 H 2.507600 7.977445 10.119117 9.290696 8.023270 24 H 1.013634 8.014308 9.307826 8.210197 7.564575 25 H 1.011639 6.754515 7.916003 6.887642 6.420273 26 H 7.922825 0.976182 4.231675 5.124601 3.597709 16 17 18 19 20 16 H 0.000000 17 H 1.751205 0.000000 18 H 2.509955 3.084666 0.000000 19 H 3.073640 2.550782 1.758318 0.000000 20 H 3.093728 2.568519 3.057265 2.492410 0.000000 21 H 2.506532 3.080990 2.502934 3.056746 1.767227 22 H 6.416443 6.498658 4.550844 4.607862 4.375578 23 H 7.011884 7.065125 5.615016 5.630572 4.624856 24 H 5.873608 6.290235 5.270919 5.697643 4.015477 25 H 4.463758 4.755941 4.364918 4.636349 2.597343 26 H 4.830891 3.626626 4.592897 3.304509 5.083628 21 22 23 24 25 21 H 0.000000 22 H 4.341499 0.000000 23 H 4.628499 1.676841 0.000000 24 H 3.391449 3.452795 2.524009 0.000000 25 H 2.071802 4.003030 3.502557 1.680076 0.000000 26 H 6.001559 7.639563 8.679364 8.860909 7.612028 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.312546 1.717743 0.271677 2 6 0 2.441560 0.554200 0.451709 3 6 0 3.204444 -0.656303 -0.078575 4 8 0 4.413884 -0.729327 -0.134929 5 6 0 1.074104 0.806338 -0.220098 6 6 0 -0.088129 -0.034329 0.319103 7 6 0 -1.424197 0.316095 -0.345478 8 7 0 -2.490274 -0.500880 0.204639 9 6 0 -3.707648 -0.138601 0.043396 10 7 0 -4.735295 -0.828846 0.700685 11 7 0 -4.193906 0.906270 -0.743102 12 8 0 2.405655 -1.683942 -0.444103 13 1 0 4.272340 1.451340 0.482644 14 1 0 3.042335 2.450896 0.923116 15 1 0 2.253292 0.310301 1.517470 16 1 0 0.848621 1.870747 -0.066231 17 1 0 1.179594 0.677543 -1.304553 18 1 0 -0.190377 0.120546 1.402493 19 1 0 0.102565 -1.101396 0.172564 20 1 0 -1.331645 0.153783 -1.433573 21 1 0 -1.609208 1.401535 -0.213261 22 1 0 -4.367270 -1.666673 1.138703 23 1 0 -5.527245 -1.042472 0.101096 24 1 0 -4.997795 1.383543 -0.351403 25 1 0 -3.489078 1.553792 -1.070740 26 1 0 3.005248 -2.401746 -0.723707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4637746 0.2844727 0.2651459 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.6501007036 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.519484386 A.U. after 10 cycles Convg = 0.7058D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000961135 RMS 0.000131159 Step number 23 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.67D+00 RLast= 4.59D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00088 0.00231 0.00234 0.00520 0.00672 Eigenvalues --- 0.00810 0.01730 0.02285 0.03242 0.03356 Eigenvalues --- 0.03397 0.03489 0.03721 0.03997 0.04037 Eigenvalues --- 0.04362 0.04706 0.04724 0.04751 0.04904 Eigenvalues --- 0.05066 0.05367 0.06075 0.07160 0.08273 Eigenvalues --- 0.08856 0.11401 0.12233 0.12683 0.13910 Eigenvalues --- 0.15796 0.15999 0.16065 0.16145 0.16213 Eigenvalues --- 0.16830 0.17198 0.18467 0.19984 0.21964 Eigenvalues --- 0.22190 0.23284 0.24548 0.25070 0.25876 Eigenvalues --- 0.27128 0.27401 0.27909 0.29479 0.29839 Eigenvalues --- 0.34257 0.34361 0.34374 0.34389 0.34467 Eigenvalues --- 0.34505 0.34769 0.36547 0.40099 0.43964 Eigenvalues --- 0.44004 0.45828 0.59219 0.61082 0.61164 Eigenvalues --- 0.62157 0.64796 0.67939 0.70981 0.76231 Eigenvalues --- 0.77186 0.986531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.78789 -0.53571 -0.80276 0.78879 -0.59937 DIIS coeff's: 0.36118 Cosine: 0.952 > 0.500 Length: 1.056 GDIIS step was calculated using 6 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.01424870 RMS(Int)= 0.00011895 Iteration 2 RMS(Cart)= 0.00015081 RMS(Int)= 0.00000606 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000606 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76757 -0.00017 0.00036 -0.00015 0.00021 2.76778 R2 1.92407 0.00000 0.00009 -0.00001 0.00008 1.92415 R3 1.92242 -0.00001 0.00011 -0.00002 0.00009 1.92251 R4 2.88362 0.00033 0.00120 -0.00001 0.00119 2.88481 R5 2.91829 0.00000 -0.00069 0.00038 -0.00032 2.91797 R6 2.09647 0.00008 -0.00027 0.00023 -0.00004 2.09643 R7 2.29215 -0.00004 0.00018 0.00005 0.00023 2.29238 R8 2.55478 0.00014 -0.00020 -0.00064 -0.00084 2.55394 R9 2.89581 0.00008 0.00013 0.00028 0.00040 2.89622 R10 2.07654 -0.00001 0.00006 -0.00011 -0.00005 2.07649 R11 2.07333 0.00001 -0.00008 0.00014 0.00006 2.07340 R12 2.89661 -0.00009 -0.00041 -0.00022 -0.00063 2.89598 R13 2.07713 -0.00002 -0.00005 -0.00003 -0.00008 2.07706 R14 2.06705 -0.00007 0.00001 -0.00011 -0.00010 2.06695 R15 2.74277 0.00038 0.00076 0.00059 0.00135 2.74412 R16 2.08630 -0.00008 -0.00013 0.00004 -0.00008 2.08621 R17 2.09571 -0.00009 0.00001 -0.00021 -0.00020 2.09551 R18 2.41947 -0.00020 -0.00028 0.00004 -0.00024 2.41923 R19 2.64867 -0.00025 0.00255 -0.00003 0.00252 2.65119 R20 2.63668 0.00096 -0.00113 0.00049 -0.00064 2.63604 R21 1.91717 -0.00022 0.00012 -0.00008 0.00005 1.91722 R22 1.92003 -0.00033 0.00009 -0.00010 -0.00001 1.92002 R23 1.91549 0.00008 0.00034 -0.00022 0.00011 1.91561 R24 1.91172 0.00005 0.00048 -0.00028 0.00020 1.91192 R25 1.84472 0.00004 0.00050 -0.00020 0.00030 1.84502 A1 1.90421 -0.00003 -0.00116 0.00099 -0.00016 1.90405 A2 1.91334 -0.00002 -0.00036 -0.00005 -0.00040 1.91294 A3 1.88207 0.00002 -0.00066 0.00056 -0.00009 1.88197 A4 1.86523 -0.00011 -0.00103 0.00101 -0.00002 1.86521 A5 1.92136 -0.00011 -0.00014 -0.00022 -0.00037 1.92099 A6 1.97543 0.00007 -0.00045 0.00054 0.00009 1.97552 A7 2.00539 0.00027 0.00102 -0.00042 0.00060 2.00599 A8 1.81758 -0.00008 -0.00003 -0.00023 -0.00024 1.81733 A9 1.87920 -0.00002 0.00061 -0.00065 -0.00003 1.87917 A10 2.16808 -0.00017 -0.00216 0.00127 -0.00088 2.16720 A11 1.98402 0.00019 0.00145 -0.00096 0.00051 1.98452 A12 2.13036 -0.00002 0.00074 -0.00044 0.00031 2.13067 A13 2.01413 0.00016 -0.00044 0.00081 0.00037 2.01450 A14 1.85349 -0.00003 0.00033 -0.00056 -0.00023 1.85326 A15 1.90253 -0.00006 -0.00022 0.00020 -0.00002 1.90252 A16 1.90339 -0.00009 -0.00024 -0.00033 -0.00057 1.90282 A17 1.93512 -0.00001 0.00033 0.00011 0.00044 1.93556 A18 1.84610 0.00002 0.00029 -0.00035 -0.00007 1.84604 A19 1.96396 -0.00002 0.00021 -0.00003 0.00018 1.96414 A20 1.91779 -0.00001 -0.00027 0.00002 -0.00025 1.91754 A21 1.93458 0.00003 -0.00009 0.00021 0.00012 1.93470 A22 1.89025 0.00001 -0.00013 -0.00015 -0.00028 1.88997 A23 1.89325 -0.00000 0.00016 0.00000 0.00017 1.89341 A24 1.86055 -0.00000 0.00011 -0.00006 0.00005 1.86060 A25 1.92539 -0.00005 -0.00030 0.00013 -0.00017 1.92523 A26 1.89719 0.00003 0.00095 -0.00019 0.00076 1.89795 A27 1.89386 0.00007 0.00048 0.00002 0.00051 1.89437 A28 1.93090 0.00001 -0.00003 0.00065 0.00063 1.93153 A29 1.96405 -0.00006 -0.00124 -0.00078 -0.00202 1.96203 A30 1.84978 0.00001 0.00023 0.00016 0.00039 1.85017 A31 2.08448 0.00002 -0.00199 0.00024 -0.00175 2.08273 A32 2.09293 0.00012 -0.00004 0.00042 0.00038 2.09331 A33 2.23224 -0.00006 -0.00060 0.00017 -0.00043 2.23180 A34 1.95801 -0.00006 0.00065 -0.00059 0.00005 1.95807 A35 1.92111 -0.00014 -0.00330 -0.00111 -0.00443 1.91668 A36 1.98044 -0.00012 -0.00224 -0.00057 -0.00283 1.97761 A37 1.94325 0.00005 -0.00176 -0.00104 -0.00284 1.94041 A38 1.99453 -0.00009 0.00173 -0.00121 0.00051 1.99505 A39 2.00323 0.00001 0.00299 -0.00091 0.00207 2.00530 A40 1.95662 0.00008 0.00206 -0.00001 0.00204 1.95866 A41 1.84779 -0.00003 0.00032 -0.00020 0.00012 1.84791 D1 -0.68233 0.00011 -0.00260 0.00494 0.00235 -0.67998 D2 -2.87106 -0.00008 -0.00309 0.00494 0.00185 -2.86921 D3 1.30825 -0.00001 -0.00347 0.00556 0.00209 1.31034 D4 -2.73972 0.00012 -0.00092 0.00371 0.00279 -2.73693 D5 1.35474 -0.00007 -0.00142 0.00370 0.00229 1.35703 D6 -0.74914 -0.00001 -0.00180 0.00433 0.00253 -0.74661 D7 0.44539 0.00000 0.00559 -0.00783 -0.00225 0.44315 D8 -2.73661 -0.00007 0.00725 -0.01117 -0.00393 -2.74054 D9 2.58237 -0.00005 0.00530 -0.00765 -0.00234 2.58003 D10 -0.59963 -0.00012 0.00695 -0.01099 -0.00403 -0.60366 D11 -1.64973 0.00002 0.00658 -0.00881 -0.00222 -1.65195 D12 1.45145 -0.00006 0.00824 -0.01215 -0.00390 1.44755 D13 -2.74595 0.00001 -0.00365 -0.00083 -0.00448 -2.75043 D14 -0.63495 -0.00004 -0.00399 -0.00115 -0.00514 -0.64009 D15 1.34677 -0.00005 -0.00359 -0.00175 -0.00534 1.34143 D16 1.43079 0.00005 -0.00291 -0.00168 -0.00459 1.42620 D17 -2.74140 0.00001 -0.00325 -0.00200 -0.00525 -2.74665 D18 -0.75967 -0.00001 -0.00285 -0.00260 -0.00545 -0.76513 D19 -0.58508 0.00000 -0.00390 -0.00072 -0.00462 -0.58970 D20 1.52592 -0.00004 -0.00424 -0.00105 -0.00528 1.52064 D21 -2.77555 -0.00006 -0.00384 -0.00164 -0.00548 -2.78103 D22 -3.09869 0.00006 -0.00221 0.00241 0.00021 -3.09847 D23 0.00348 -0.00002 -0.00064 -0.00081 -0.00146 0.00202 D24 3.09328 -0.00002 -0.00036 -0.00148 -0.00184 3.09144 D25 0.98553 -0.00000 -0.00015 -0.00128 -0.00143 0.98409 D26 -1.06639 -0.00001 -0.00007 -0.00134 -0.00141 -1.06781 D27 1.00956 -0.00002 -0.00032 -0.00105 -0.00137 1.00819 D28 -1.09819 -0.00000 -0.00011 -0.00085 -0.00096 -1.09915 D29 3.13307 -0.00001 -0.00003 -0.00091 -0.00094 3.13213 D30 -1.01631 0.00002 -0.00072 -0.00048 -0.00120 -1.01751 D31 -3.12407 0.00003 -0.00050 -0.00029 -0.00079 -3.12486 D32 1.10720 0.00002 -0.00042 -0.00035 -0.00077 1.10643 D33 -3.13600 0.00004 0.00049 0.00081 0.00131 -3.13469 D34 1.02717 0.00004 0.00010 0.00004 0.00014 1.02731 D35 -0.97699 -0.00002 -0.00093 -0.00006 -0.00099 -0.97798 D36 -1.01252 0.00001 0.00020 0.00071 0.00092 -1.01160 D37 -3.13254 0.00001 -0.00019 -0.00006 -0.00025 -3.13278 D38 1.14649 -0.00005 -0.00122 -0.00016 -0.00138 1.14511 D39 1.00035 0.00001 0.00035 0.00056 0.00091 1.00127 D40 -1.11967 0.00002 -0.00004 -0.00021 -0.00025 -1.11992 D41 -3.12383 -0.00005 -0.00107 -0.00031 -0.00138 -3.12520 D42 2.83011 0.00014 0.01668 0.00810 0.02478 2.85489 D43 -1.35319 0.00015 0.01766 0.00838 0.02603 -1.32716 D44 0.71232 0.00014 0.01712 0.00851 0.02563 0.73795 D45 -3.01039 -0.00002 -0.00113 -0.00140 -0.00253 -3.01292 D46 0.13480 0.00001 -0.00265 0.00042 -0.00223 0.13256 D47 -0.15678 0.00005 0.00375 0.00366 0.00743 -0.14935 D48 -2.34758 0.00019 0.01044 0.00636 0.01679 -2.33078 D49 2.98175 0.00002 0.00505 0.00211 0.00717 2.98892 D50 0.79096 0.00016 0.01173 0.00481 0.01653 0.80749 D51 -2.52313 -0.00009 -0.01343 -0.00154 -0.01498 -2.53811 D52 -0.22767 -0.00005 -0.00558 -0.00370 -0.00928 -0.23695 D53 0.62182 -0.00006 -0.01485 0.00016 -0.01470 0.60712 D54 2.91728 -0.00002 -0.00701 -0.00200 -0.00900 2.90828 Item Value Threshold Converged? Maximum Force 0.000961 0.002500 YES RMS Force 0.000131 0.001667 YES Maximum Displacement 0.073385 0.010000 NO RMS Displacement 0.014254 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464645 0.000000 3 C 2.402755 1.526574 0.000000 4 O 2.713389 2.425332 1.213075 0.000000 5 C 2.466030 1.544122 2.588874 3.676972 0.000000 6 C 3.826776 2.600972 3.373080 4.576866 1.532611 7 C 4.978223 3.954204 4.737215 5.934434 2.549085 8 N 6.213833 5.049919 5.703352 6.915913 3.820835 9 C 7.270004 6.204974 6.931095 8.143477 4.883192 10 N 8.460647 7.320337 7.982213 9.190604 6.109820 11 N 7.623809 6.754322 7.585491 8.777068 5.295414 12 O 3.593621 2.411599 1.351486 2.244867 2.835865 13 H 1.018217 2.039029 2.427908 2.268821 3.336900 14 H 1.017347 2.044510 3.268713 3.619950 2.808559 15 H 2.157668 1.109381 2.094700 2.912659 2.157515 16 H 2.492696 2.130156 3.456364 4.414071 1.098830 17 H 2.845834 2.166021 2.719916 3.716841 1.097194 18 H 4.014710 2.831442 3.781088 4.925514 2.168392 19 H 4.274143 2.880367 3.142173 4.337139 2.176822 20 H 5.188411 4.238101 4.805684 5.958290 2.773119 21 H 4.956713 4.191610 5.237717 6.390013 2.749435 22 H 8.437418 7.194500 7.733441 8.921301 6.128312 23 H 9.262925 8.131716 8.729327 9.935634 6.859278 24 H 8.361715 7.545749 8.463487 9.655300 6.112977 25 H 6.941842 6.208888 7.116703 8.276680 4.704298 26 H 4.250129 3.231369 1.871296 2.264578 3.781060 6 7 8 9 10 6 C 0.000000 7 C 1.532488 0.000000 8 N 2.449866 1.452125 0.000000 9 C 3.634054 2.359852 1.280202 0.000000 10 N 4.735692 3.657689 2.323761 1.402950 0.000000 11 N 4.345642 2.856959 2.403623 1.394933 2.322132 12 O 3.084007 4.323407 5.077870 6.319962 7.281106 13 H 4.610189 5.867150 7.045013 8.153235 9.303039 14 H 4.045272 5.111969 6.314558 7.292970 8.457260 15 H 2.654537 4.122817 4.989514 6.164290 7.139457 16 H 2.157357 2.766819 4.103865 4.984892 6.255293 17 H 2.180013 2.799354 4.141304 5.132723 6.425707 18 H 1.099130 2.147949 2.665832 3.788871 4.707590 19 H 1.093783 2.146571 2.662148 3.930387 4.877120 20 H 2.157460 1.103976 2.111660 2.802120 4.129290 21 H 2.158434 1.108896 2.136914 2.619938 3.950661 22 H 4.651683 3.844012 2.395758 1.990654 1.014548 23 H 5.532104 4.341194 3.082242 2.031903 1.016028 24 H 5.166996 3.733056 3.187849 2.034099 2.460678 25 H 4.006510 2.514026 2.618340 2.039040 3.221060 26 H 4.030728 5.212263 5.888052 7.119509 8.023108 11 12 13 14 15 11 N 0.000000 12 O 7.086149 0.000000 13 H 8.576667 3.764056 0.000000 14 H 7.598686 4.401756 1.645019 0.000000 15 H 6.867061 2.800004 2.540398 2.356667 0.000000 16 H 5.185412 3.902266 3.493598 2.476606 2.627263 17 H 5.398995 2.805479 3.651782 3.400117 3.042192 18 H 4.623266 3.654696 4.748717 4.018467 2.453977 19 H 4.823361 2.450932 4.899428 4.674505 2.907635 20 H 3.016666 4.287633 6.062715 5.474452 4.647909 21 H 2.695317 5.071398 5.923640 4.903986 4.369650 22 H 3.191564 6.952150 9.208960 8.481961 6.921586 23 H 2.511944 7.958047 10.118231 9.299600 8.025705 24 H 1.013695 8.013665 9.328925 8.242059 7.590132 25 H 1.011744 6.749835 7.922237 6.902237 6.430337 26 H 7.909973 0.976341 4.230701 5.124808 3.596931 16 17 18 19 20 16 H 0.000000 17 H 1.751168 0.000000 18 H 2.509778 3.084917 0.000000 19 H 3.073482 2.551155 1.758279 0.000000 20 H 3.093075 2.570497 3.057198 2.492951 0.000000 21 H 2.506441 3.083265 2.502206 3.056726 1.767363 22 H 6.413549 6.498151 4.550077 4.608144 4.372591 23 H 7.014381 7.055577 5.620067 5.618018 4.609350 24 H 5.893501 6.289876 5.299535 5.700788 3.996112 25 H 4.472597 4.749578 4.379630 4.632940 2.576857 26 H 4.834208 3.635026 4.586458 3.301196 5.090854 21 22 23 24 25 21 H 0.000000 22 H 4.336653 0.000000 23 H 4.634244 1.675229 0.000000 24 H 3.408481 3.449123 2.525246 0.000000 25 H 2.086239 4.002231 3.507027 1.681368 0.000000 26 H 6.004395 7.636224 8.656004 8.856299 7.604899 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.318484 1.714266 0.269680 2 6 0 2.444828 0.552913 0.451812 3 6 0 3.202282 -0.659534 -0.083598 4 8 0 4.411410 -0.734101 -0.146842 5 6 0 1.075358 0.810716 -0.213320 6 6 0 -0.086496 -0.031373 0.325082 7 6 0 -1.424575 0.326560 -0.330624 8 7 0 -2.490492 -0.491424 0.220185 9 6 0 -3.707994 -0.137764 0.042609 10 7 0 -4.739968 -0.827778 0.696199 11 7 0 -4.191127 0.896245 -0.759416 12 8 0 2.400094 -1.686198 -0.442722 13 1 0 4.278677 1.444059 0.474086 14 1 0 3.054555 2.446088 0.925250 15 1 0 2.260524 0.307848 1.517974 16 1 0 0.851788 1.874359 -0.051744 17 1 0 1.176834 0.688911 -1.298999 18 1 0 -0.183583 0.116355 1.409904 19 1 0 0.101205 -1.097772 0.170414 20 1 0 -1.338235 0.172029 -1.420315 21 1 0 -1.607626 1.411051 -0.189127 22 1 0 -4.366895 -1.654506 1.150781 23 1 0 -5.516053 -1.063938 0.084453 24 1 0 -5.009970 1.364508 -0.388198 25 1 0 -3.488877 1.550153 -1.080159 26 1 0 2.996929 -2.405030 -0.726112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4624645 0.2843774 0.2651299 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.5903161672 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.519499735 A.U. after 10 cycles Convg = 0.6969D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000783036 RMS 0.000121105 Step number 24 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.38D+00 RLast= 6.04D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00097 0.00228 0.00234 0.00371 0.00687 Eigenvalues --- 0.00802 0.01669 0.02509 0.03246 0.03344 Eigenvalues --- 0.03392 0.03480 0.03722 0.04010 0.04047 Eigenvalues --- 0.04374 0.04713 0.04726 0.04763 0.04912 Eigenvalues --- 0.05073 0.05349 0.06018 0.07134 0.08275 Eigenvalues --- 0.08859 0.11374 0.12227 0.12676 0.13914 Eigenvalues --- 0.15819 0.16010 0.16075 0.16141 0.16152 Eigenvalues --- 0.16965 0.17205 0.18442 0.19694 0.21987 Eigenvalues --- 0.22139 0.23373 0.24378 0.24768 0.25926 Eigenvalues --- 0.27127 0.27287 0.27930 0.29532 0.29845 Eigenvalues --- 0.34136 0.34301 0.34373 0.34387 0.34454 Eigenvalues --- 0.34519 0.34772 0.36845 0.38085 0.43965 Eigenvalues --- 0.44017 0.45038 0.56151 0.60429 0.61143 Eigenvalues --- 0.61221 0.64097 0.67076 0.72077 0.76454 Eigenvalues --- 0.77540 0.989411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.402 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.55206 -0.29679 -0.40949 0.01128 0.33996 DIIS coeff's: -0.19702 Cosine: 0.907 > 0.500 Length: 1.497 GDIIS step was calculated using 6 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.01084250 RMS(Int)= 0.00008591 Iteration 2 RMS(Cart)= 0.00010948 RMS(Int)= 0.00000661 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000661 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76778 -0.00023 -0.00054 -0.00061 -0.00114 2.76663 R2 1.92415 -0.00003 0.00001 -0.00012 -0.00011 1.92404 R3 1.92251 -0.00004 -0.00002 -0.00013 -0.00015 1.92236 R4 2.88481 0.00005 0.00077 -0.00045 0.00032 2.88513 R5 2.91797 0.00003 0.00045 -0.00004 0.00041 2.91838 R6 2.09643 0.00007 0.00033 0.00003 0.00036 2.09679 R7 2.29238 -0.00018 0.00013 -0.00020 -0.00008 2.29230 R8 2.55394 0.00037 0.00004 0.00017 0.00021 2.55415 R9 2.89622 0.00000 0.00030 -0.00020 0.00010 2.89632 R10 2.07649 0.00002 -0.00012 0.00010 -0.00002 2.07647 R11 2.07340 -0.00000 0.00009 0.00004 0.00013 2.07353 R12 2.89598 -0.00002 -0.00037 0.00009 -0.00028 2.89571 R13 2.07706 -0.00000 -0.00001 0.00000 -0.00001 2.07704 R14 2.06695 -0.00006 -0.00021 -0.00002 -0.00023 2.06672 R15 2.74412 0.00015 0.00078 0.00018 0.00096 2.74508 R16 2.08621 -0.00001 -0.00024 0.00016 -0.00008 2.08613 R17 2.09551 -0.00006 -0.00024 -0.00009 -0.00033 2.09518 R18 2.41923 -0.00020 -0.00047 0.00000 -0.00046 2.41877 R19 2.65119 -0.00062 0.00037 -0.00044 -0.00007 2.65112 R20 2.63604 0.00078 0.00101 0.00034 0.00135 2.63739 R21 1.91722 -0.00007 -0.00029 0.00014 -0.00015 1.91707 R22 1.92002 -0.00013 -0.00043 0.00009 -0.00034 1.91967 R23 1.91561 -0.00010 0.00006 -0.00018 -0.00012 1.91548 R24 1.91192 -0.00010 0.00005 -0.00015 -0.00010 1.91182 R25 1.84502 -0.00009 0.00006 -0.00005 0.00001 1.84503 A1 1.90405 -0.00004 0.00022 0.00011 0.00032 1.90437 A2 1.91294 0.00004 -0.00012 0.00076 0.00064 1.91357 A3 1.88197 0.00001 0.00052 0.00023 0.00074 1.88271 A4 1.86521 -0.00011 0.00119 -0.00049 0.00070 1.86591 A5 1.92099 -0.00010 -0.00022 -0.00061 -0.00082 1.92017 A6 1.97552 0.00006 0.00024 0.00041 0.00064 1.97616 A7 2.00599 0.00024 0.00076 -0.00019 0.00057 2.00655 A8 1.81733 -0.00006 -0.00135 0.00065 -0.00072 1.81661 A9 1.87917 -0.00002 -0.00061 0.00032 -0.00030 1.87887 A10 2.16720 -0.00001 0.00013 0.00057 0.00070 2.16790 A11 1.98452 0.00011 -0.00043 -0.00017 -0.00060 1.98392 A12 2.13067 -0.00010 0.00021 -0.00034 -0.00013 2.13054 A13 2.01450 0.00022 0.00131 0.00063 0.00194 2.01644 A14 1.85326 -0.00005 -0.00047 -0.00058 -0.00105 1.85220 A15 1.90252 -0.00008 0.00005 -0.00021 -0.00017 1.90235 A16 1.90282 -0.00010 -0.00075 -0.00005 -0.00080 1.90202 A17 1.93556 -0.00003 0.00018 0.00017 0.00036 1.93592 A18 1.84604 0.00003 -0.00051 -0.00005 -0.00056 1.84547 A19 1.96414 -0.00008 -0.00025 -0.00031 -0.00056 1.96358 A20 1.91754 0.00001 -0.00045 0.00016 -0.00028 1.91726 A21 1.93470 0.00004 0.00044 0.00018 0.00061 1.93531 A22 1.88997 0.00003 -0.00004 0.00003 -0.00002 1.88996 A23 1.89341 0.00002 0.00024 0.00010 0.00034 1.89376 A24 1.86060 -0.00002 0.00007 -0.00015 -0.00008 1.86052 A25 1.92523 -0.00003 -0.00041 0.00012 -0.00029 1.92494 A26 1.89795 0.00000 0.00074 -0.00016 0.00058 1.89854 A27 1.89437 0.00008 0.00050 0.00039 0.00089 1.89526 A28 1.93153 0.00002 -0.00042 0.00045 0.00004 1.93157 A29 1.96203 -0.00006 -0.00082 -0.00070 -0.00152 1.96051 A30 1.85017 -0.00000 0.00051 -0.00010 0.00041 1.85058 A31 2.08273 -0.00018 -0.00054 -0.00092 -0.00146 2.08127 A32 2.09331 0.00013 0.00065 0.00017 0.00081 2.09412 A33 2.23180 -0.00017 -0.00045 -0.00049 -0.00094 2.23086 A34 1.95807 0.00004 -0.00019 0.00033 0.00013 1.95820 A35 1.91668 0.00007 -0.00175 0.00088 -0.00087 1.91581 A36 1.97761 -0.00002 -0.00105 0.00035 -0.00070 1.97690 A37 1.94041 -0.00003 -0.00088 0.00010 -0.00077 1.93964 A38 1.99505 -0.00006 -0.00048 0.00027 -0.00019 1.99486 A39 2.00530 -0.00006 0.00027 0.00011 0.00041 2.00571 A40 1.95866 0.00004 0.00093 0.00014 0.00111 1.95977 A41 1.84791 -0.00004 -0.00002 0.00010 0.00008 1.84799 D1 -0.67998 0.00010 0.00844 0.00173 0.01016 -0.66982 D2 -2.86921 -0.00006 0.00684 0.00267 0.00952 -2.85969 D3 1.31034 -0.00000 0.00762 0.00242 0.01005 1.32039 D4 -2.73693 0.00009 0.00776 0.00095 0.00871 -2.72822 D5 1.35703 -0.00007 0.00617 0.00190 0.00806 1.36509 D6 -0.74661 -0.00002 0.00695 0.00165 0.00860 -0.73801 D7 0.44315 -0.00003 -0.01785 -0.00458 -0.02242 0.42073 D8 -2.74054 -0.00002 -0.02009 -0.00310 -0.02319 -2.76372 D9 2.58003 -0.00008 -0.01672 -0.00585 -0.02258 2.55745 D10 -0.60366 -0.00008 -0.01896 -0.00438 -0.02335 -0.62700 D11 -1.65195 -0.00001 -0.01798 -0.00514 -0.02312 -1.67507 D12 1.44755 -0.00001 -0.02022 -0.00366 -0.02389 1.42366 D13 -2.75043 0.00001 0.00204 -0.00196 0.00007 -2.75035 D14 -0.64009 -0.00002 0.00155 -0.00205 -0.00050 -0.64059 D15 1.34143 -0.00005 0.00075 -0.00250 -0.00176 1.33967 D16 1.42620 0.00006 0.00010 -0.00072 -0.00061 1.42558 D17 -2.74665 0.00003 -0.00038 -0.00081 -0.00119 -2.74784 D18 -0.76513 0.00000 -0.00119 -0.00126 -0.00245 -0.76757 D19 -0.58970 0.00001 0.00179 -0.00163 0.00016 -0.58954 D20 1.52064 -0.00002 0.00131 -0.00172 -0.00042 1.52022 D21 -2.78103 -0.00005 0.00050 -0.00217 -0.00167 -2.78270 D22 -3.09847 0.00003 0.00248 -0.00059 0.00188 -3.09659 D23 0.00202 0.00003 0.00027 0.00088 0.00116 0.00317 D24 3.09144 -0.00002 -0.00194 -0.00219 -0.00413 3.08731 D25 0.98409 -0.00001 -0.00140 -0.00213 -0.00354 0.98056 D26 -1.06781 -0.00002 -0.00148 -0.00216 -0.00364 -1.07145 D27 1.00819 -0.00002 -0.00164 -0.00183 -0.00347 1.00473 D28 -1.09915 -0.00001 -0.00111 -0.00177 -0.00287 -1.10203 D29 3.13213 -0.00002 -0.00118 -0.00179 -0.00297 3.12916 D30 -1.01751 0.00002 -0.00068 -0.00184 -0.00251 -1.02003 D31 -3.12486 0.00003 -0.00014 -0.00178 -0.00192 -3.12678 D32 1.10643 0.00002 -0.00022 -0.00180 -0.00202 1.10441 D33 -3.13469 0.00003 0.00039 0.00053 0.00092 -3.13377 D34 1.02731 0.00002 0.00068 0.00000 0.00069 1.02800 D35 -0.97798 -0.00002 -0.00057 -0.00000 -0.00057 -0.97855 D36 -1.01160 0.00001 -0.00037 0.00056 0.00019 -1.01141 D37 -3.13278 0.00001 -0.00007 0.00003 -0.00004 -3.13283 D38 1.14511 -0.00003 -0.00132 0.00002 -0.00130 1.14381 D39 1.00127 0.00001 -0.00018 0.00045 0.00027 1.00154 D40 -1.11992 0.00001 0.00012 -0.00009 0.00004 -1.11988 D41 -3.12520 -0.00003 -0.00113 -0.00009 -0.00122 -3.12643 D42 2.85489 0.00012 0.00719 0.00781 0.01500 2.86989 D43 -1.32716 0.00011 0.00759 0.00798 0.01556 -1.31160 D44 0.73795 0.00008 0.00741 0.00770 0.01511 0.75306 D45 -3.01292 -0.00002 -0.00039 -0.00064 -0.00103 -3.01395 D46 0.13256 -0.00002 -0.00014 -0.00122 -0.00137 0.13120 D47 -0.14935 0.00001 0.00375 0.00046 0.00420 -0.14515 D48 -2.33078 0.00001 0.00703 -0.00061 0.00642 -2.32437 D49 2.98892 0.00001 0.00354 0.00096 0.00449 2.99341 D50 0.80749 0.00001 0.00682 -0.00012 0.00670 0.81419 D51 -2.53811 0.00005 -0.00379 -0.00065 -0.00443 -2.54254 D52 -0.23695 -0.00001 -0.00247 -0.00005 -0.00253 -0.23948 D53 0.60712 0.00005 -0.00356 -0.00119 -0.00474 0.60238 D54 2.90828 -0.00001 -0.00224 -0.00060 -0.00285 2.90544 Item Value Threshold Converged? Maximum Force 0.000783 0.002500 YES RMS Force 0.000121 0.001667 YES Maximum Displacement 0.038598 0.010000 NO RMS Displacement 0.010841 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464039 0.000000 3 C 2.403034 1.526744 0.000000 4 O 2.710017 2.425892 1.213035 0.000000 5 C 2.465017 1.544341 2.589669 3.673236 0.000000 6 C 3.826925 2.602798 3.375422 4.579348 1.532664 7 C 4.975882 3.954869 4.740482 5.934554 2.548528 8 N 6.212773 5.051640 5.707647 6.920265 3.820777 9 C 7.269828 6.207523 6.934108 8.145437 4.883324 10 N 8.462789 7.325397 7.988270 9.198032 6.111506 11 N 7.621733 6.754923 7.584500 8.771671 5.293736 12 O 3.597739 2.411367 1.351600 2.244855 2.844420 13 H 1.018158 2.038672 2.424894 2.263296 3.335154 14 H 1.017269 2.044355 3.267641 3.616725 2.811734 15 H 2.157726 1.109571 2.094415 2.921239 2.157619 16 H 2.490724 2.129534 3.456595 4.409275 1.098821 17 H 2.843877 2.166143 2.721628 3.707853 1.097265 18 H 4.014708 2.831961 3.780927 4.930098 2.168226 19 H 4.276698 2.884646 3.147264 4.343800 2.177221 20 H 5.186753 4.240034 4.811318 5.957169 2.773231 21 H 4.953338 4.191339 5.240023 6.388261 2.749722 22 H 8.438172 7.198297 7.740332 8.931816 6.129025 23 H 9.260986 8.131683 8.728118 9.934213 6.856778 24 H 8.365245 7.551928 8.467273 9.655467 6.115764 25 H 6.938861 6.208742 7.115009 8.268791 4.702452 26 H 4.253653 3.231302 1.871452 2.264619 3.787598 6 7 8 9 10 6 C 0.000000 7 C 1.532342 0.000000 8 N 2.449909 1.452634 0.000000 9 C 3.635147 2.359092 1.279957 0.000000 10 N 4.738501 3.657696 2.324064 1.402914 0.000000 11 N 4.345721 2.854451 2.403499 1.395648 2.322798 12 O 3.086379 4.334287 5.084416 6.325326 7.286064 13 H 4.611360 5.865466 7.045580 8.154504 9.307730 14 H 4.048465 5.113090 6.316166 7.297702 8.463480 15 H 2.656799 4.123572 4.991454 6.169125 7.147175 16 H 2.156809 2.763889 4.101661 4.984579 6.255798 17 H 2.180372 2.800153 4.142508 5.131036 6.425607 18 H 1.099124 2.147804 2.665591 3.794272 4.714459 19 H 1.093663 2.146610 2.662388 3.928935 4.878532 20 H 2.157731 1.103932 2.112096 2.795036 4.124195 21 H 2.158841 1.108724 2.136166 2.621819 3.951040 22 H 4.652932 3.843913 2.395308 1.989978 1.014470 23 H 5.530168 4.338995 3.080334 2.031276 1.015847 24 H 5.171664 3.732374 3.188418 2.034568 2.459982 25 H 4.006605 2.511478 2.618545 2.039895 3.221491 26 H 4.033281 5.222756 5.895591 7.124928 8.028938 11 12 13 14 15 11 N 0.000000 12 O 7.091086 0.000000 13 H 8.574913 3.762401 0.000000 14 H 7.604310 4.402577 1.645353 0.000000 15 H 6.871570 2.787963 2.544434 2.354890 0.000000 16 H 5.185301 3.910224 3.491861 2.480298 2.626352 17 H 5.392610 2.825991 3.646538 3.402834 3.042538 18 H 4.630927 3.646117 4.751444 4.020979 2.454632 19 H 4.818695 2.452677 4.902842 4.679096 2.913208 20 H 3.001889 4.308267 6.060357 5.476414 4.650017 21 H 2.700189 5.082130 5.921063 4.904382 4.368627 22 H 3.192074 6.956147 9.212851 8.484481 6.926373 23 H 2.514129 7.956456 10.117541 9.303568 8.028716 24 H 1.013630 8.021244 9.333590 8.254074 7.601408 25 H 1.011692 6.756871 7.918991 6.907445 6.433888 26 H 7.913465 0.976348 4.228225 5.124868 3.587890 16 17 18 19 20 16 H 0.000000 17 H 1.750843 0.000000 18 H 2.509991 3.085057 0.000000 19 H 3.073278 2.551256 1.758125 0.000000 20 H 3.090175 2.572026 3.057341 2.493510 0.000000 21 H 2.504172 3.085442 2.502205 3.057015 1.767462 22 H 6.411596 6.499575 4.551656 4.610518 4.371865 23 H 7.013033 7.050334 5.623402 5.611779 4.600346 24 H 5.898086 6.286356 5.313631 5.700434 3.982024 25 H 4.472532 4.742779 4.387158 4.628364 2.560916 26 H 4.840630 3.651097 4.579801 3.303848 5.110281 21 22 23 24 25 21 H 0.000000 22 H 4.334193 0.000000 23 H 4.636293 1.674571 0.000000 24 H 3.414316 3.448164 2.526845 0.000000 25 H 2.092904 4.002330 3.508997 1.681897 0.000000 26 H 6.014589 7.642530 8.654121 8.862290 7.610038 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.317067 1.713686 0.274774 2 6 0 2.446203 0.550487 0.453592 3 6 0 3.204034 -0.659079 -0.088246 4 8 0 4.412198 -0.724002 -0.175291 5 6 0 1.074857 0.810202 -0.207428 6 6 0 -0.086910 -0.034319 0.327495 7 6 0 -1.425810 0.332031 -0.321508 8 7 0 -2.492352 -0.487877 0.226566 9 6 0 -3.709229 -0.137423 0.040330 10 7 0 -4.744603 -0.827404 0.688476 11 7 0 -4.188457 0.894592 -0.767827 12 8 0 2.403665 -1.695494 -0.423021 13 1 0 4.279433 1.442271 0.466690 14 1 0 3.058953 2.439418 0.939248 15 1 0 2.264066 0.299909 1.519043 16 1 0 0.851331 1.872802 -0.039134 17 1 0 1.174719 0.695556 -1.294109 18 1 0 -0.180561 0.105170 1.413701 19 1 0 0.098012 -1.099779 0.164103 20 1 0 -1.343548 0.186048 -1.412649 21 1 0 -1.607199 1.415322 -0.170355 22 1 0 -4.371969 -1.649970 1.150730 23 1 0 -5.512909 -1.071193 0.070239 24 1 0 -5.012963 1.359612 -0.405347 25 1 0 -3.485630 1.550351 -1.083323 26 1 0 3.000899 -2.411909 -0.711669 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4618737 0.2842094 0.2649523 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.4883280668 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.519508743 A.U. after 11 cycles Convg = 0.3173D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000492655 RMS 0.000074138 Step number 25 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.17D+00 RLast= 6.87D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00096 0.00207 0.00234 0.00286 0.00680 Eigenvalues --- 0.00797 0.01655 0.02407 0.03240 0.03350 Eigenvalues --- 0.03391 0.03501 0.03733 0.03984 0.04179 Eigenvalues --- 0.04416 0.04704 0.04727 0.04793 0.04931 Eigenvalues --- 0.05071 0.05352 0.06015 0.07204 0.08273 Eigenvalues --- 0.08891 0.11401 0.12221 0.12694 0.13884 Eigenvalues --- 0.15836 0.15960 0.16041 0.16099 0.16197 Eigenvalues --- 0.17019 0.17260 0.18343 0.20101 0.21974 Eigenvalues --- 0.22087 0.22721 0.24156 0.24907 0.26156 Eigenvalues --- 0.27180 0.27414 0.27950 0.29549 0.29944 Eigenvalues --- 0.34114 0.34301 0.34374 0.34405 0.34438 Eigenvalues --- 0.34514 0.34770 0.36804 0.39699 0.43968 Eigenvalues --- 0.44000 0.44274 0.50850 0.60570 0.61161 Eigenvalues --- 0.61386 0.63592 0.66212 0.73778 0.76618 Eigenvalues --- 0.77414 0.986821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.466 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.86301 -0.89732 -0.53111 0.38534 0.67228 DIIS coeff's: -0.70836 0.05782 0.15835 Cosine: 0.724 > 0.500 Length: 1.793 GDIIS step was calculated using 8 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.01182712 RMS(Int)= 0.00004437 Iteration 2 RMS(Cart)= 0.00008071 RMS(Int)= 0.00000891 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000891 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76663 0.00003 -0.00007 0.00037 0.00029 2.76693 R2 1.92404 -0.00002 -0.00003 -0.00001 -0.00004 1.92400 R3 1.92236 -0.00002 -0.00002 -0.00001 -0.00003 1.92233 R4 2.88513 -0.00015 -0.00011 0.00006 -0.00004 2.88508 R5 2.91838 0.00000 -0.00052 0.00016 -0.00036 2.91802 R6 2.09679 -0.00003 -0.00002 -0.00023 -0.00025 2.09654 R7 2.29230 -0.00013 -0.00017 -0.00000 -0.00017 2.29213 R8 2.55415 0.00033 -0.00006 0.00038 0.00032 2.55447 R9 2.89632 -0.00005 0.00002 -0.00011 -0.00009 2.89622 R10 2.07647 0.00002 0.00013 0.00003 0.00016 2.07663 R11 2.07353 0.00000 0.00003 -0.00005 -0.00002 2.07351 R12 2.89571 0.00000 -0.00013 -0.00007 -0.00020 2.89550 R13 2.07704 -0.00000 -0.00006 0.00000 -0.00005 2.07699 R14 2.06672 0.00002 0.00001 0.00002 0.00002 2.06674 R15 2.74508 0.00003 0.00060 0.00007 0.00067 2.74575 R16 2.08613 0.00004 0.00009 0.00008 0.00017 2.08630 R17 2.09518 -0.00002 -0.00029 0.00005 -0.00024 2.09495 R18 2.41877 0.00009 -0.00014 0.00012 -0.00002 2.41875 R19 2.65112 -0.00049 -0.00071 -0.00035 -0.00106 2.65006 R20 2.63739 0.00020 0.00103 -0.00004 0.00099 2.63838 R21 1.91707 0.00005 -0.00004 0.00001 -0.00003 1.91704 R22 1.91967 0.00007 -0.00015 0.00006 -0.00009 1.91959 R23 1.91548 -0.00010 -0.00028 0.00007 -0.00021 1.91527 R24 1.91182 -0.00011 -0.00028 0.00008 -0.00020 1.91162 R25 1.84503 -0.00012 -0.00012 -0.00001 -0.00013 1.84490 A1 1.90437 0.00007 0.00036 0.00022 0.00059 1.90496 A2 1.91357 0.00004 0.00019 0.00028 0.00048 1.91406 A3 1.88271 -0.00003 -0.00009 -0.00003 -0.00011 1.88260 A4 1.86591 0.00007 -0.00100 0.00039 -0.00061 1.86530 A5 1.92017 0.00002 -0.00041 0.00007 -0.00036 1.91981 A6 1.97616 -0.00001 0.00039 -0.00039 0.00001 1.97617 A7 2.00655 -0.00012 0.00040 -0.00050 -0.00009 2.00646 A8 1.81661 0.00004 0.00030 0.00053 0.00087 1.81748 A9 1.87887 0.00002 0.00035 -0.00012 0.00024 1.87911 A10 2.16790 0.00014 0.00021 -0.00038 -0.00017 2.16772 A11 1.98392 -0.00012 0.00001 0.00020 0.00021 1.98413 A12 2.13054 -0.00002 -0.00012 0.00017 0.00005 2.13060 A13 2.01644 0.00002 0.00042 0.00015 0.00056 2.01701 A14 1.85220 -0.00002 -0.00022 -0.00002 -0.00023 1.85197 A15 1.90235 -0.00002 -0.00014 -0.00036 -0.00051 1.90184 A16 1.90202 0.00002 -0.00032 0.00001 -0.00031 1.90171 A17 1.93592 -0.00001 0.00021 0.00011 0.00031 1.93622 A18 1.84547 0.00001 -0.00000 0.00012 0.00012 1.84559 A19 1.96358 -0.00002 -0.00025 0.00005 -0.00021 1.96337 A20 1.91726 0.00002 0.00023 0.00011 0.00034 1.91760 A21 1.93531 0.00000 0.00013 -0.00006 0.00007 1.93538 A22 1.88996 0.00000 0.00005 -0.00010 -0.00005 1.88991 A23 1.89376 0.00001 -0.00004 -0.00002 -0.00006 1.89370 A24 1.86052 -0.00001 -0.00012 0.00001 -0.00010 1.86042 A25 1.92494 0.00001 -0.00002 -0.00004 -0.00006 1.92488 A26 1.89854 -0.00005 -0.00010 0.00000 -0.00010 1.89844 A27 1.89526 0.00001 0.00055 -0.00007 0.00049 1.89575 A28 1.93157 0.00004 0.00074 0.00033 0.00106 1.93263 A29 1.96051 -0.00003 -0.00135 -0.00024 -0.00159 1.95892 A30 1.85058 0.00000 0.00021 0.00002 0.00023 1.85081 A31 2.08127 -0.00003 -0.00101 -0.00040 -0.00141 2.07986 A32 2.09412 0.00006 0.00058 0.00021 0.00079 2.09491 A33 2.23086 -0.00003 -0.00068 -0.00013 -0.00081 2.23005 A34 1.95820 -0.00003 0.00010 -0.00008 0.00002 1.95822 A35 1.91581 0.00009 0.00032 0.00010 0.00043 1.91624 A36 1.97690 0.00004 0.00018 0.00022 0.00041 1.97732 A37 1.93964 -0.00004 -0.00032 0.00029 -0.00001 1.93963 A38 1.99486 -0.00003 -0.00067 -0.00011 -0.00081 1.99405 A39 2.00571 -0.00007 -0.00063 -0.00018 -0.00084 2.00487 A40 1.95977 -0.00001 0.00009 -0.00033 -0.00029 1.95948 A41 1.84799 -0.00005 -0.00003 -0.00018 -0.00021 1.84778 D1 -0.66982 -0.00004 -0.00405 0.00046 -0.00359 -0.67341 D2 -2.85969 0.00006 -0.00362 0.00077 -0.00284 -2.86254 D3 1.32039 0.00003 -0.00403 0.00114 -0.00290 1.31749 D4 -2.72822 -0.00007 -0.00429 0.00020 -0.00408 -2.73230 D5 1.36509 0.00002 -0.00386 0.00052 -0.00333 1.36176 D6 -0.73801 0.00000 -0.00427 0.00088 -0.00339 -0.74140 D7 0.42073 0.00000 0.01089 -0.00256 0.00832 0.42905 D8 -2.76372 0.00001 0.01362 -0.00288 0.01074 -2.75299 D9 2.55745 -0.00001 0.00984 -0.00250 0.00734 2.56479 D10 -0.62700 0.00000 0.01257 -0.00283 0.00976 -0.61725 D11 -1.67507 -0.00003 0.01073 -0.00256 0.00816 -1.66691 D12 1.42366 -0.00002 0.01346 -0.00288 0.01058 1.43424 D13 -2.75035 -0.00002 -0.00878 0.00021 -0.00856 -2.75892 D14 -0.64059 -0.00000 -0.00908 0.00030 -0.00878 -0.64937 D15 1.33967 -0.00001 -0.00925 0.00026 -0.00899 1.33069 D16 1.42558 -0.00003 -0.00743 0.00000 -0.00743 1.41816 D17 -2.74784 -0.00001 -0.00773 0.00009 -0.00764 -2.75548 D18 -0.76757 -0.00002 -0.00790 0.00005 -0.00785 -0.77542 D19 -0.58954 -0.00002 -0.00832 -0.00030 -0.00862 -0.59816 D20 1.52022 0.00000 -0.00863 -0.00021 -0.00883 1.51139 D21 -2.78270 -0.00001 -0.00880 -0.00025 -0.00904 -2.79174 D22 -3.09659 -0.00002 -0.00163 -0.00074 -0.00235 -3.09895 D23 0.00317 -0.00001 0.00108 -0.00107 -0.00000 0.00317 D24 3.08731 0.00000 -0.00085 -0.00124 -0.00209 3.08522 D25 0.98056 0.00000 -0.00090 -0.00123 -0.00213 0.97843 D26 -1.07145 0.00000 -0.00098 -0.00128 -0.00226 -1.07370 D27 1.00473 0.00000 -0.00062 -0.00132 -0.00193 1.00279 D28 -1.10203 0.00000 -0.00067 -0.00131 -0.00198 -1.10400 D29 3.12916 -0.00000 -0.00075 -0.00136 -0.00210 3.12705 D30 -1.02003 -0.00001 -0.00054 -0.00153 -0.00207 -1.02210 D31 -3.12678 -0.00001 -0.00059 -0.00152 -0.00211 -3.12889 D32 1.10441 -0.00001 -0.00067 -0.00157 -0.00224 1.10217 D33 -3.13377 0.00001 0.00100 -0.00013 0.00087 -3.13290 D34 1.02800 -0.00002 0.00017 -0.00051 -0.00035 1.02765 D35 -0.97855 -0.00001 -0.00033 -0.00050 -0.00083 -0.97938 D36 -1.01141 0.00002 0.00115 -0.00002 0.00114 -1.01027 D37 -3.13283 -0.00001 0.00032 -0.00040 -0.00008 -3.13291 D38 1.14381 0.00000 -0.00017 -0.00039 -0.00056 1.14325 D39 1.00154 0.00002 0.00103 -0.00006 0.00096 1.00250 D40 -1.11988 -0.00001 0.00019 -0.00045 -0.00026 -1.12014 D41 -3.12643 -0.00000 -0.00030 -0.00044 -0.00074 -3.12717 D42 2.86989 0.00010 0.01530 0.00611 0.02141 2.89131 D43 -1.31160 0.00008 0.01564 0.00631 0.02194 -1.28965 D44 0.75306 0.00009 0.01552 0.00639 0.02191 0.77498 D45 -3.01395 -0.00002 -0.00139 -0.00009 -0.00148 -3.01543 D46 0.13120 -0.00000 -0.00101 -0.00046 -0.00148 0.12972 D47 -0.14515 -0.00002 0.00232 -0.00103 0.00129 -0.14386 D48 -2.32437 -0.00006 0.00231 -0.00165 0.00066 -2.32370 D49 2.99341 -0.00003 0.00200 -0.00071 0.00128 2.99469 D50 0.81419 -0.00007 0.00199 -0.00133 0.00066 0.81485 D51 -2.54254 0.00009 -0.00127 0.00064 -0.00065 -2.54319 D52 -0.23948 -0.00003 -0.00264 -0.00016 -0.00278 -0.24227 D53 0.60238 0.00010 -0.00092 0.00029 -0.00065 0.60173 D54 2.90544 -0.00002 -0.00229 -0.00051 -0.00278 2.90265 Item Value Threshold Converged? Maximum Force 0.000493 0.002500 YES RMS Force 0.000074 0.001667 YES Maximum Displacement 0.052390 0.010000 NO RMS Displacement 0.011826 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464195 0.000000 3 C 2.402594 1.526721 0.000000 4 O 2.710835 2.425684 1.212943 0.000000 5 C 2.464673 1.544152 2.589417 3.674379 0.000000 6 C 3.828557 2.603059 3.371490 4.575634 1.532616 7 C 4.976175 3.954666 4.738334 5.933278 2.548224 8 N 6.214373 5.051965 5.704273 6.916751 3.820834 9 C 7.274632 6.210087 6.929847 8.141255 4.884319 10 N 8.469862 7.330114 7.985941 9.195153 6.113720 11 N 7.626277 6.756603 7.577230 8.765202 5.293316 12 O 3.595771 2.411650 1.351769 2.244959 2.841035 13 H 1.018135 2.039197 2.426101 2.265250 3.335424 14 H 1.017251 2.044809 3.268191 3.617862 2.810101 15 H 2.157768 1.109440 2.094985 2.918663 2.157541 16 H 2.493061 2.129252 3.457558 4.412594 1.098903 17 H 2.838678 2.165595 2.723734 3.711977 1.097255 18 H 4.019453 2.831796 3.774463 4.923112 2.168411 19 H 4.277567 2.886106 3.142805 4.338556 2.177236 20 H 5.184461 4.240041 4.811435 5.958731 2.772671 21 H 4.954951 4.190991 5.238903 6.388727 2.750142 22 H 8.444241 7.202592 7.739393 8.929702 6.131570 23 H 9.264041 8.131939 8.719205 9.924486 6.855791 24 H 8.375794 7.558927 8.464792 9.653988 6.118836 25 H 6.942447 6.209577 7.107850 8.263120 4.701301 26 H 4.251602 3.231390 1.871405 2.264573 3.784701 6 7 8 9 10 6 C 0.000000 7 C 1.532234 0.000000 8 N 2.450056 1.452987 0.000000 9 C 3.637172 2.358425 1.279947 0.000000 10 N 4.741986 3.657258 2.324088 1.402351 0.000000 11 N 4.346925 2.852185 2.403488 1.396171 2.322782 12 O 3.079217 4.328379 5.077774 6.314602 7.278184 13 H 4.612599 5.865869 7.046882 8.158764 9.314471 14 H 4.052135 5.113454 6.319545 7.306526 8.475309 15 H 2.660129 4.124979 4.994478 6.176678 7.157769 16 H 2.156599 2.762440 4.100598 4.987353 6.258688 17 H 2.180542 2.800998 4.143664 5.128616 6.424556 18 H 1.099095 2.147654 2.665076 3.802164 4.723380 19 H 1.093674 2.146481 2.662822 3.927066 4.879737 20 H 2.157629 1.104022 2.113229 2.786385 4.117649 21 H 2.159019 1.108597 2.135266 2.625844 3.952306 22 H 4.656175 3.844754 2.395909 1.989761 1.014453 23 H 5.529979 4.338019 3.080301 2.031007 1.015801 24 H 5.176738 3.730417 3.188108 2.034431 2.459239 25 H 4.007024 2.508087 2.617684 2.039747 3.220712 26 H 4.025648 5.216558 5.887689 7.111606 8.018036 11 12 13 14 15 11 N 0.000000 12 O 7.074289 0.000000 13 H 8.578689 3.763234 0.000000 14 H 7.614217 4.402628 1.645253 0.000000 15 H 6.879494 2.793872 2.543841 2.356349 0.000000 16 H 5.190193 3.907508 3.493940 2.478526 2.622419 17 H 5.384541 2.824139 3.643743 3.395144 3.043277 18 H 4.642735 3.637361 4.754366 4.030040 2.456123 19 H 4.812460 2.444683 4.903885 4.683293 2.921409 20 H 2.983108 4.304518 6.059306 5.472726 4.652367 21 H 2.709955 5.077102 5.922360 4.904508 4.366988 22 H 3.192413 6.952396 9.218690 8.494184 6.935281 23 H 2.514507 7.940230 10.119627 9.312488 8.035276 24 H 1.013516 8.008635 9.343708 8.270903 7.615640 25 H 1.011584 6.740019 7.921907 6.915458 6.440066 26 H 7.893275 0.976278 4.229079 5.124954 3.592857 16 17 18 19 20 16 H 0.000000 17 H 1.750980 0.000000 18 H 2.510753 3.085327 0.000000 19 H 3.073184 2.550709 1.758044 0.000000 20 H 3.088005 2.572600 3.057240 2.493431 0.000000 21 H 2.503355 3.087590 2.502180 3.057067 1.767588 22 H 6.412745 6.501872 4.555791 4.614533 4.371845 23 H 7.015147 7.045275 5.629480 5.606347 4.591801 24 H 5.906185 6.280078 5.331405 5.698472 3.962905 25 H 4.477389 4.733417 4.398347 4.621277 2.538830 26 H 4.838693 3.650146 4.569857 3.294579 5.106747 21 22 23 24 25 21 H 0.000000 22 H 4.333203 0.000000 23 H 4.640773 1.674513 0.000000 24 H 3.422182 3.447475 2.526559 0.000000 25 H 2.104586 4.001898 3.509233 1.681549 0.000000 26 H 6.009686 7.636384 8.633682 8.846008 7.590462 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.324015 1.710011 0.267422 2 6 0 2.449538 0.550527 0.453846 3 6 0 3.200239 -0.662659 -0.089757 4 8 0 4.407983 -0.734849 -0.175637 5 6 0 1.076185 0.814197 -0.200968 6 6 0 -0.084627 -0.032023 0.333203 7 6 0 -1.425443 0.341012 -0.307733 8 7 0 -2.491556 -0.480156 0.240226 9 6 0 -3.708452 -0.137443 0.040290 10 7 0 -4.746420 -0.826308 0.684244 11 7 0 -4.184733 0.886004 -0.781299 12 8 0 2.393559 -1.692468 -0.430403 13 1 0 4.286135 1.436653 0.457679 14 1 0 3.070371 2.440002 0.928919 15 1 0 2.271943 0.303505 1.520757 16 1 0 0.853885 1.876098 -0.026221 17 1 0 1.172817 0.705279 -1.288519 18 1 0 -0.173690 0.100035 1.420695 19 1 0 0.097724 -1.096670 0.161746 20 1 0 -1.347710 0.202561 -1.400277 21 1 0 -1.605150 1.423231 -0.148057 22 1 0 -4.374768 -1.642716 1.158022 23 1 0 -5.507694 -1.079402 0.061141 24 1 0 -5.014886 1.349437 -0.430169 25 1 0 -3.481754 1.543159 -1.093180 26 1 0 2.986665 -2.411159 -0.721652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4616112 0.2843383 0.2651373 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.5839575456 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.519512657 A.U. after 10 cycles Convg = 0.8584D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000197062 RMS 0.000049964 Step number 26 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.07D+00 RLast= 5.23D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00093 0.00172 0.00234 0.00266 0.00672 Eigenvalues --- 0.00794 0.01595 0.01922 0.03282 0.03349 Eigenvalues --- 0.03394 0.03476 0.03835 0.03970 0.04113 Eigenvalues --- 0.04365 0.04701 0.04723 0.04765 0.04937 Eigenvalues --- 0.05048 0.05503 0.06057 0.07175 0.08271 Eigenvalues --- 0.08875 0.11463 0.12227 0.12703 0.13815 Eigenvalues --- 0.15772 0.16012 0.16049 0.16141 0.16281 Eigenvalues --- 0.16856 0.17220 0.18350 0.19902 0.21940 Eigenvalues --- 0.22156 0.22595 0.24470 0.25045 0.25772 Eigenvalues --- 0.27326 0.27484 0.27984 0.29996 0.30217 Eigenvalues --- 0.34210 0.34301 0.34374 0.34383 0.34419 Eigenvalues --- 0.34538 0.34795 0.36711 0.40413 0.43932 Eigenvalues --- 0.43968 0.44801 0.51455 0.60705 0.61157 Eigenvalues --- 0.61482 0.63220 0.65351 0.72391 0.76658 Eigenvalues --- 0.77287 0.985031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.300 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.86757 -0.53006 -0.26187 -0.15923 0.34253 DIIS coeff's: -0.54239 0.43016 0.19591 -0.34262 Cosine: 0.835 > 0.500 Length: 2.136 GDIIS step was calculated using 9 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.01710366 RMS(Int)= 0.00030534 Iteration 2 RMS(Cart)= 0.00040535 RMS(Int)= 0.00000907 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000907 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76693 -0.00007 -0.00161 0.00014 -0.00147 2.76545 R2 1.92400 -0.00001 -0.00026 0.00002 -0.00024 1.92375 R3 1.92233 -0.00001 -0.00034 0.00003 -0.00030 1.92202 R4 2.88508 -0.00001 -0.00073 0.00006 -0.00067 2.88441 R5 2.91802 0.00004 0.00147 0.00018 0.00165 2.91967 R6 2.09654 0.00004 0.00039 -0.00008 0.00031 2.09685 R7 2.29213 -0.00002 -0.00016 0.00009 -0.00008 2.29205 R8 2.55447 0.00020 0.00040 0.00029 0.00068 2.55516 R9 2.89622 0.00000 -0.00022 0.00002 -0.00020 2.89602 R10 2.07663 0.00001 -0.00009 -0.00001 -0.00010 2.07653 R11 2.07351 -0.00001 0.00021 -0.00003 0.00018 2.07369 R12 2.89550 0.00002 0.00000 0.00004 0.00004 2.89555 R13 2.07699 0.00001 0.00006 0.00000 0.00006 2.07705 R14 2.06674 -0.00004 -0.00026 0.00002 -0.00024 2.06651 R15 2.74575 -0.00006 0.00042 -0.00010 0.00033 2.74608 R16 2.08630 0.00004 0.00020 0.00007 0.00027 2.08657 R17 2.09495 0.00002 -0.00012 0.00000 -0.00012 2.09482 R18 2.41875 0.00008 0.00007 0.00001 0.00008 2.41883 R19 2.65006 -0.00015 -0.00106 0.00010 -0.00096 2.64910 R20 2.63838 -0.00005 0.00089 -0.00014 0.00075 2.63913 R21 1.91704 0.00006 0.00004 0.00001 0.00006 1.91709 R22 1.91959 0.00010 -0.00001 0.00007 0.00006 1.91964 R23 1.91527 0.00001 -0.00028 0.00019 -0.00009 1.91518 R24 1.91162 0.00001 -0.00029 0.00021 -0.00008 1.91154 R25 1.84490 -0.00004 -0.00025 0.00007 -0.00018 1.84472 A1 1.90496 -0.00005 0.00123 0.00007 0.00129 1.90625 A2 1.91406 -0.00003 0.00157 -0.00038 0.00118 1.91524 A3 1.88260 0.00003 0.00158 0.00011 0.00166 1.88426 A4 1.86530 -0.00006 0.00230 0.00032 0.00262 1.86792 A5 1.91981 -0.00006 -0.00106 -0.00004 -0.00107 1.91873 A6 1.97617 0.00002 0.00087 0.00008 0.00093 1.97710 A7 2.00646 0.00015 -0.00132 0.00018 -0.00115 2.00532 A8 1.81748 -0.00002 0.00024 -0.00035 -0.00016 1.81732 A9 1.87911 -0.00002 -0.00088 -0.00020 -0.00109 1.87802 A10 2.16772 0.00001 0.00243 0.00019 0.00261 2.17033 A11 1.98413 0.00013 -0.00180 -0.00010 -0.00191 1.98222 A12 2.13060 -0.00015 -0.00076 -0.00012 -0.00089 2.12971 A13 2.01701 0.00011 0.00262 -0.00001 0.00261 2.01962 A14 1.85197 -0.00003 -0.00187 0.00013 -0.00175 1.85023 A15 1.90184 -0.00005 -0.00031 -0.00010 -0.00041 1.90143 A16 1.90171 -0.00006 -0.00039 0.00011 -0.00028 1.90143 A17 1.93622 -0.00001 0.00031 -0.00006 0.00025 1.93648 A18 1.84559 0.00002 -0.00075 -0.00006 -0.00081 1.84478 A19 1.96337 -0.00002 -0.00067 0.00006 -0.00061 1.96276 A20 1.91760 0.00001 -0.00002 0.00002 0.00001 1.91760 A21 1.93538 0.00001 0.00067 -0.00009 0.00058 1.93596 A22 1.88991 -0.00001 -0.00012 0.00000 -0.00011 1.88980 A23 1.89370 0.00001 0.00036 0.00004 0.00040 1.89410 A24 1.86042 -0.00000 -0.00022 -0.00004 -0.00026 1.86016 A25 1.92488 0.00002 0.00009 0.00005 0.00014 1.92502 A26 1.89844 -0.00003 -0.00013 0.00007 -0.00006 1.89838 A27 1.89575 0.00001 0.00031 0.00011 0.00042 1.89617 A28 1.93263 0.00003 0.00049 0.00033 0.00082 1.93345 A29 1.95892 -0.00002 -0.00072 -0.00053 -0.00125 1.95767 A30 1.85081 -0.00000 -0.00004 -0.00002 -0.00005 1.85076 A31 2.07986 -0.00007 -0.00062 -0.00061 -0.00123 2.07863 A32 2.09491 -0.00002 0.00051 -0.00009 0.00042 2.09533 A33 2.23005 -0.00002 -0.00032 -0.00029 -0.00061 2.22944 A34 1.95822 0.00004 -0.00020 0.00039 0.00019 1.95841 A35 1.91624 0.00007 0.00085 -0.00007 0.00079 1.91704 A36 1.97732 0.00002 0.00049 -0.00008 0.00041 1.97773 A37 1.93963 -0.00003 0.00015 0.00009 0.00025 1.93987 A38 1.99405 0.00001 -0.00031 0.00004 -0.00025 1.99380 A39 2.00487 -0.00004 -0.00044 -0.00015 -0.00058 2.00429 A40 1.95948 -0.00004 0.00005 -0.00052 -0.00044 1.95904 A41 1.84778 -0.00003 -0.00025 -0.00010 -0.00035 1.84743 D1 -0.67341 0.00005 0.01885 -0.00032 0.01853 -0.65488 D2 -2.86254 -0.00006 0.01962 -0.00073 0.01889 -2.84365 D3 1.31749 0.00000 0.02091 -0.00050 0.02042 1.33791 D4 -2.73230 0.00006 0.01535 -0.00027 0.01507 -2.71723 D5 1.36176 -0.00005 0.01612 -0.00069 0.01542 1.37718 D6 -0.74140 0.00001 0.01741 -0.00045 0.01696 -0.72444 D7 0.42905 0.00002 -0.04426 -0.00008 -0.04432 0.38473 D8 -2.75299 -0.00007 -0.04821 -0.00114 -0.04935 -2.80234 D9 2.56479 0.00000 -0.04472 0.00023 -0.04449 2.52030 D10 -0.61725 -0.00009 -0.04867 -0.00083 -0.04953 -0.66677 D11 -1.66691 0.00004 -0.04640 -0.00014 -0.04653 -1.71344 D12 1.43424 -0.00005 -0.05035 -0.00121 -0.05156 1.38268 D13 -2.75892 0.00005 0.00775 0.00051 0.00826 -2.75066 D14 -0.64937 0.00002 0.00752 0.00073 0.00825 -0.64112 D15 1.33069 0.00001 0.00558 0.00068 0.00626 1.33694 D16 1.41816 0.00006 0.00645 -0.00001 0.00645 1.42460 D17 -2.75548 0.00004 0.00622 0.00021 0.00644 -2.74904 D18 -0.77542 0.00002 0.00428 0.00016 0.00444 -0.77098 D19 -0.59816 0.00002 0.00758 0.00045 0.00803 -0.59014 D20 1.51139 -0.00000 0.00736 0.00067 0.00802 1.51941 D21 -2.79174 -0.00002 0.00541 0.00062 0.00602 -2.78572 D22 -3.09895 0.00006 0.00393 0.00023 0.00414 -3.09481 D23 0.00317 -0.00003 0.00010 -0.00080 -0.00067 0.00250 D24 3.08522 -0.00002 -0.00723 0.00003 -0.00719 3.07802 D25 0.97843 -0.00001 -0.00663 -0.00003 -0.00665 0.97178 D26 -1.07370 -0.00002 -0.00675 0.00006 -0.00669 -1.08039 D27 1.00279 -0.00001 -0.00625 -0.00020 -0.00646 0.99633 D28 -1.10400 0.00000 -0.00565 -0.00026 -0.00592 -1.10992 D29 3.12705 -0.00001 -0.00577 -0.00018 -0.00595 3.12110 D30 -1.02210 0.00000 -0.00530 -0.00016 -0.00546 -1.02755 D31 -3.12889 0.00002 -0.00469 -0.00022 -0.00491 -3.13380 D32 1.10217 0.00000 -0.00482 -0.00013 -0.00495 1.09722 D33 -3.13290 0.00001 0.00038 -0.00072 -0.00034 -3.13324 D34 1.02765 -0.00001 -0.00020 -0.00120 -0.00140 1.02625 D35 -0.97938 0.00000 -0.00026 -0.00127 -0.00153 -0.98091 D36 -1.01027 0.00001 -0.00015 -0.00065 -0.00080 -1.01108 D37 -3.13291 -0.00001 -0.00073 -0.00113 -0.00186 -3.13477 D38 1.14325 0.00000 -0.00079 -0.00120 -0.00199 1.14126 D39 1.00250 0.00001 -0.00028 -0.00067 -0.00095 1.00154 D40 -1.12014 -0.00002 -0.00086 -0.00115 -0.00201 -1.12215 D41 -3.12717 -0.00000 -0.00091 -0.00123 -0.00214 -3.12931 D42 2.89131 0.00006 0.00963 0.00608 0.01571 2.90702 D43 -1.28965 0.00005 0.00985 0.00641 0.01626 -1.27339 D44 0.77498 0.00004 0.00966 0.00627 0.01593 0.79090 D45 -3.01543 -0.00002 -0.00045 -0.00121 -0.00166 -3.01709 D46 0.12972 -0.00003 -0.00052 -0.00129 -0.00181 0.12791 D47 -0.14386 -0.00005 0.00123 -0.00170 -0.00047 -0.14433 D48 -2.32370 -0.00008 -0.00000 -0.00171 -0.00171 -2.32542 D49 2.99469 -0.00005 0.00130 -0.00163 -0.00034 2.99435 D50 0.81485 -0.00008 0.00006 -0.00164 -0.00158 0.81327 D51 -2.54319 0.00007 0.00103 0.00039 0.00143 -2.54175 D52 -0.24227 -0.00001 0.00044 -0.00050 -0.00007 -0.24233 D53 0.60173 0.00007 0.00096 0.00032 0.00129 0.60302 D54 2.90265 -0.00001 0.00037 -0.00058 -0.00021 2.90244 Item Value Threshold Converged? Maximum Force 0.000197 0.002500 YES RMS Force 0.000050 0.001667 YES Maximum Displacement 0.074674 0.010000 NO RMS Displacement 0.017137 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463416 0.000000 3 C 2.404021 1.526365 0.000000 4 O 2.707139 2.426969 1.212901 0.000000 5 C 2.463842 1.545024 2.588908 3.665425 0.000000 6 C 3.827508 2.605846 3.376889 4.580642 1.532508 7 C 4.972143 3.956188 4.744269 5.932590 2.547633 8 N 6.211415 5.054799 5.712909 6.924625 3.820655 9 C 7.272094 6.213703 6.936796 8.145208 4.884589 10 N 8.468999 7.335785 7.996077 9.206710 6.115007 11 N 7.621594 6.758022 7.578866 8.757571 5.291979 12 O 3.604477 2.410141 1.352131 2.244695 2.855731 13 H 1.018005 2.039306 2.422932 2.259888 3.333184 14 H 1.017091 2.044811 3.266887 3.615188 2.817257 15 H 2.157853 1.109605 2.094672 2.936843 2.157595 16 H 2.487543 2.128635 3.455170 4.400568 1.098851 17 H 2.840646 2.166127 2.721022 3.689350 1.097349 18 H 4.015408 2.832293 3.777471 4.934524 2.168345 19 H 4.281834 2.892651 3.153811 4.351526 2.177461 20 H 5.182004 4.242327 4.818623 5.952269 2.771331 21 H 4.947361 4.190374 5.241959 6.383636 2.750471 22 H 8.445081 7.209650 7.753016 8.948997 6.133969 23 H 9.261411 8.135055 8.725613 9.929607 6.854922 24 H 8.372607 7.562904 8.468870 9.650013 6.119465 25 H 6.936160 6.209307 7.106755 8.249481 4.699056 26 H 4.259130 3.229988 1.871413 2.263667 3.794802 6 7 8 9 10 6 C 0.000000 7 C 1.532257 0.000000 8 N 2.450332 1.453161 0.000000 9 C 3.638658 2.357768 1.279989 0.000000 10 N 4.744546 3.656674 2.323958 1.401843 0.000000 11 N 4.347437 2.850231 2.403525 1.396567 2.322837 12 O 3.086731 4.350013 5.092473 6.329568 7.289627 13 H 4.614279 5.863412 7.047609 8.159444 9.318658 14 H 4.054353 5.114338 6.319107 7.309367 8.478121 15 H 2.660479 4.124201 4.994704 6.180176 7.163563 16 H 2.156259 2.758526 4.098111 4.986890 6.259157 17 H 2.180700 2.802930 4.144999 5.127673 6.424165 18 H 1.099126 2.147613 2.665619 3.808517 4.730927 19 H 1.093548 2.146706 2.662974 3.925479 4.880008 20 H 2.157711 1.104163 2.114068 2.779858 4.112418 21 H 2.159304 1.108532 2.134496 2.628553 3.953066 22 H 4.659374 3.845641 2.396680 1.989870 1.014482 23 H 5.530400 4.337395 3.080808 2.030843 1.015832 24 H 5.179535 3.728247 3.187826 2.034589 2.459658 25 H 4.006666 2.505073 2.616968 2.039705 3.220375 26 H 4.033242 5.236842 5.904239 7.127261 8.031970 11 12 13 14 15 11 N 0.000000 12 O 7.091945 0.000000 13 H 8.574989 3.762295 0.000000 14 H 7.619244 4.403645 1.646011 0.000000 15 H 6.882929 2.767798 2.552489 2.352813 0.000000 16 H 5.189511 3.920506 3.489117 2.486046 2.624468 17 H 5.379971 2.856140 3.638011 3.406950 3.042571 18 H 4.650998 3.626526 4.756903 4.026976 2.454596 19 H 4.807779 2.452722 4.910477 4.688305 2.924619 20 H 2.969145 4.341194 6.055407 5.476374 4.652393 21 H 2.716478 5.097153 5.916625 4.903234 4.364486 22 H 3.192874 6.961619 9.225739 8.495840 6.940872 23 H 2.514283 7.951578 10.120519 9.314975 8.038566 24 H 1.013469 8.026298 9.342725 8.277729 7.622970 25 H 1.011542 6.759615 7.915345 6.920669 6.442236 26 H 7.909027 0.976182 4.226796 5.124829 3.573219 16 17 18 19 20 16 H 0.000000 17 H 1.750476 0.000000 18 H 2.512676 3.085506 0.000000 19 H 3.073049 2.549484 1.757800 0.000000 20 H 3.081389 2.573710 3.057325 2.494542 0.000000 21 H 2.500058 3.092176 2.501651 3.057356 1.767612 22 H 6.413570 6.503851 4.561326 4.617218 4.371554 23 H 7.014310 7.042242 5.635331 5.602935 4.585591 24 H 5.907417 6.276545 5.343302 5.696426 3.948411 25 H 4.475911 4.727963 4.405783 4.615712 2.521755 26 H 4.847720 3.672326 4.563190 3.304185 5.139969 21 22 23 24 25 21 H 0.000000 22 H 4.333068 0.000000 23 H 4.643664 1.674704 0.000000 24 H 3.426585 3.448032 2.526579 0.000000 25 H 2.112597 4.001989 3.508929 1.681225 0.000000 26 H 6.028023 7.650019 8.646626 8.862164 7.606799 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.317976 1.711668 0.281882 2 6 0 2.450694 0.546030 0.457083 3 6 0 3.204710 -0.659452 -0.097951 4 8 0 4.409469 -0.712692 -0.227749 5 6 0 1.075378 0.809852 -0.195606 6 6 0 -0.086042 -0.037517 0.335103 7 6 0 -1.427512 0.345737 -0.298445 8 7 0 -2.494970 -0.476934 0.245082 9 6 0 -3.711048 -0.136521 0.036167 10 7 0 -4.752394 -0.826103 0.672749 11 7 0 -4.182568 0.886017 -0.789959 12 8 0 2.405018 -1.709983 -0.389731 13 1 0 4.284050 1.439083 0.451390 14 1 0 3.070850 2.428594 0.959687 15 1 0 2.272977 0.287673 1.521456 16 1 0 0.853567 1.871105 -0.016677 17 1 0 1.171667 0.706017 -1.283779 18 1 0 -0.171353 0.085711 1.423963 19 1 0 0.092209 -1.101212 0.154470 20 1 0 -1.353013 0.218044 -1.392667 21 1 0 -1.604172 1.426672 -0.127523 22 1 0 -4.383886 -1.642039 1.149849 23 1 0 -5.509612 -1.079609 0.044839 24 1 0 -5.015176 1.349292 -0.444622 25 1 0 -3.477747 1.543600 -1.096600 26 1 0 3.000348 -2.422835 -0.690324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4593293 0.2840149 0.2647923 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.3800038347 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.519514020 A.U. after 11 cycles Convg = 0.6740D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000297590 RMS 0.000077016 Step number 27 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.59D+00 RLast= 1.31D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00097 0.00165 0.00234 0.00261 0.00686 Eigenvalues --- 0.00790 0.01352 0.01801 0.03263 0.03363 Eigenvalues --- 0.03396 0.03479 0.03908 0.03941 0.04042 Eigenvalues --- 0.04344 0.04699 0.04726 0.04771 0.04938 Eigenvalues --- 0.05048 0.05460 0.06054 0.07149 0.08264 Eigenvalues --- 0.08904 0.11455 0.12226 0.12732 0.13809 Eigenvalues --- 0.15731 0.16016 0.16073 0.16174 0.16326 Eigenvalues --- 0.16759 0.17218 0.18457 0.19899 0.21963 Eigenvalues --- 0.22179 0.23011 0.24536 0.25140 0.25665 Eigenvalues --- 0.27303 0.27562 0.27970 0.29939 0.30152 Eigenvalues --- 0.34255 0.34331 0.34373 0.34377 0.34438 Eigenvalues --- 0.34529 0.34791 0.36657 0.40784 0.43965 Eigenvalues --- 0.43984 0.45133 0.53277 0.60908 0.61150 Eigenvalues --- 0.61585 0.63608 0.65106 0.71118 0.76673 Eigenvalues --- 0.77273 0.986521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.409 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.09386 0.12686 -0.80114 0.22585 0.27231 DIIS coeff's: -0.09021 0.29031 -0.32528 -0.22487 0.90907 DIIS coeff's: -0.99342 0.26122 0.49795 -0.23894 -0.01217 DIIS coeff's: 0.01202 -0.00339 -0.00003 Cosine: 0.893 > 0.500 Length: 3.269 GDIIS step was calculated using 18 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.02530527 RMS(Int)= 0.00060195 Iteration 2 RMS(Cart)= 0.00081866 RMS(Int)= 0.00001248 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00001247 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76545 0.00012 0.00217 -0.00006 0.00211 2.76757 R2 1.92375 0.00001 0.00023 0.00002 0.00025 1.92400 R3 1.92202 0.00001 0.00034 0.00002 0.00036 1.92238 R4 2.88441 -0.00022 0.00034 -0.00006 0.00028 2.88469 R5 2.91967 -0.00003 -0.00236 0.00019 -0.00217 2.91750 R6 2.09685 -0.00011 -0.00074 -0.00004 -0.00078 2.09607 R7 2.29205 0.00001 -0.00012 0.00005 -0.00006 2.29199 R8 2.55516 0.00014 0.00014 -0.00005 0.00009 2.55525 R9 2.89602 -0.00005 -0.00004 0.00006 0.00002 2.89604 R10 2.07653 -0.00001 0.00030 -0.00005 0.00025 2.07678 R11 2.07369 0.00001 -0.00031 0.00004 -0.00028 2.07341 R12 2.89555 -0.00001 0.00002 -0.00013 -0.00010 2.89544 R13 2.07705 -0.00001 -0.00010 -0.00001 -0.00011 2.07694 R14 2.06651 0.00009 0.00041 -0.00002 0.00039 2.06689 R15 2.74608 -0.00008 -0.00030 0.00004 -0.00027 2.74581 R16 2.08657 0.00001 0.00011 0.00000 0.00011 2.08668 R17 2.09482 0.00001 0.00009 -0.00004 0.00004 2.09486 R18 2.41883 0.00007 0.00035 -0.00013 0.00022 2.41905 R19 2.64910 0.00009 -0.00047 0.00009 -0.00038 2.64872 R20 2.63913 -0.00025 -0.00058 0.00011 -0.00047 2.63866 R21 1.91709 0.00002 0.00005 -0.00009 -0.00004 1.91705 R22 1.91964 0.00004 0.00013 -0.00011 0.00002 1.91967 R23 1.91518 0.00006 0.00004 0.00010 0.00014 1.91532 R24 1.91154 0.00005 0.00008 0.00004 0.00012 1.91166 R25 1.84472 -0.00000 0.00011 -0.00002 0.00009 1.84481 A1 1.90625 0.00005 -0.00116 -0.00016 -0.00130 1.90495 A2 1.91524 -0.00004 -0.00125 -0.00054 -0.00177 1.91346 A3 1.88426 -0.00001 -0.00215 0.00001 -0.00210 1.88216 A4 1.86792 0.00009 -0.00371 -0.00026 -0.00397 1.86395 A5 1.91873 0.00012 0.00085 0.00004 0.00087 1.91960 A6 1.97710 -0.00004 -0.00113 0.00006 -0.00105 1.97605 A7 2.00532 -0.00030 0.00139 -0.00020 0.00119 2.00651 A8 1.81732 0.00007 0.00092 0.00013 0.00109 1.81842 A9 1.87802 0.00004 0.00157 0.00024 0.00183 1.87985 A10 2.17033 0.00008 -0.00300 0.00008 -0.00289 2.16744 A11 1.98222 -0.00028 0.00246 -0.00018 0.00232 1.98454 A12 2.12971 0.00020 0.00073 0.00010 0.00087 2.13058 A13 2.01962 -0.00026 -0.00302 -0.00018 -0.00320 2.01641 A14 1.85023 0.00006 0.00193 0.00017 0.00210 1.85233 A15 1.90143 0.00011 -0.00005 0.00016 0.00012 1.90156 A16 1.90143 0.00013 0.00055 -0.00011 0.00044 1.90187 A17 1.93648 0.00002 -0.00017 0.00001 -0.00015 1.93633 A18 1.84478 -0.00004 0.00121 -0.00004 0.00117 1.84595 A19 1.96276 0.00004 0.00067 0.00008 0.00076 1.96352 A20 1.91760 -0.00001 0.00065 -0.00014 0.00052 1.91812 A21 1.93596 -0.00003 -0.00096 0.00007 -0.00089 1.93507 A22 1.88980 -0.00000 0.00012 -0.00009 0.00003 1.88983 A23 1.89410 -0.00001 -0.00057 -0.00001 -0.00059 1.89351 A24 1.86016 0.00000 0.00007 0.00009 0.00015 1.86031 A25 1.92502 -0.00001 -0.00002 -0.00009 -0.00010 1.92491 A26 1.89838 -0.00001 -0.00033 -0.00004 -0.00037 1.89801 A27 1.89617 -0.00003 -0.00021 0.00002 -0.00019 1.89598 A28 1.93345 0.00002 0.00076 0.00021 0.00097 1.93442 A29 1.95767 0.00002 -0.00022 -0.00015 -0.00037 1.95730 A30 1.85076 0.00000 -0.00001 0.00006 0.00005 1.85081 A31 2.07863 0.00003 -0.00040 0.00002 -0.00038 2.07825 A32 2.09533 -0.00005 -0.00038 0.00008 -0.00030 2.09503 A33 2.22944 0.00003 -0.00020 -0.00003 -0.00023 2.22921 A34 1.95841 0.00002 0.00058 -0.00005 0.00053 1.95895 A35 1.91704 0.00002 0.00086 -0.00007 0.00079 1.91783 A36 1.97773 0.00001 0.00074 -0.00009 0.00065 1.97838 A37 1.93987 -0.00000 0.00046 0.00016 0.00063 1.94050 A38 1.99380 0.00001 -0.00003 0.00006 0.00005 1.99385 A39 2.00429 -0.00002 -0.00035 -0.00038 -0.00072 2.00357 A40 1.95904 -0.00004 -0.00112 -0.00003 -0.00113 1.95791 A41 1.84743 0.00000 -0.00022 0.00013 -0.00010 1.84733 D1 -0.65488 -0.00013 -0.02879 -0.00006 -0.02885 -0.68373 D2 -2.84365 0.00011 -0.02858 0.00034 -0.02825 -2.87190 D3 1.33791 -0.00001 -0.03043 -0.00004 -0.03049 1.30742 D4 -2.71723 -0.00012 -0.02485 0.00033 -0.02450 -2.74173 D5 1.37718 0.00011 -0.02464 0.00073 -0.02389 1.35329 D6 -0.72444 -0.00000 -0.02649 0.00036 -0.02614 -0.75058 D7 0.38473 -0.00003 0.06703 -0.00057 0.06643 0.45116 D8 -2.80234 0.00009 0.07499 -0.00057 0.07442 -2.72792 D9 2.52030 -0.00000 0.06623 -0.00085 0.06537 2.58567 D10 -0.66677 0.00012 0.07419 -0.00085 0.07336 -0.59341 D11 -1.71344 -0.00006 0.06954 -0.00058 0.06895 -1.64449 D12 1.38268 0.00006 0.07750 -0.00058 0.07694 1.45961 D13 -2.75066 -0.00008 -0.01860 0.00018 -0.01843 -2.76909 D14 -0.64112 -0.00004 -0.01839 0.00005 -0.01833 -0.65944 D15 1.33694 -0.00000 -0.01604 0.00017 -0.01587 1.32107 D16 1.42460 -0.00009 -0.01535 0.00063 -0.01473 1.40987 D17 -2.74904 -0.00004 -0.01514 0.00051 -0.01463 -2.76367 D18 -0.77098 -0.00001 -0.01279 0.00062 -0.01217 -0.78316 D19 -0.59014 -0.00003 -0.01843 0.00043 -0.01799 -0.60813 D20 1.51941 0.00002 -0.01821 0.00031 -0.01790 1.50151 D21 -2.78572 0.00005 -0.01586 0.00042 -0.01544 -2.80116 D22 -3.09481 -0.00011 -0.00724 -0.00056 -0.00776 -3.10256 D23 0.00250 0.00000 0.00054 -0.00056 -0.00007 0.00244 D24 3.07802 0.00002 0.00513 0.00027 0.00540 3.08342 D25 0.97178 0.00001 0.00407 0.00042 0.00449 0.97627 D26 -1.08039 0.00002 0.00416 0.00036 0.00452 -1.07587 D27 0.99633 0.00002 0.00423 0.00025 0.00448 1.00081 D28 -1.10992 0.00001 0.00317 0.00040 0.00358 -1.10634 D29 3.12110 0.00002 0.00327 0.00034 0.00361 3.12471 D30 -1.02755 -0.00002 0.00254 0.00035 0.00288 -1.02467 D31 -3.13380 -0.00004 0.00148 0.00050 0.00198 -3.13182 D32 1.09722 -0.00002 0.00157 0.00044 0.00201 1.09923 D33 -3.13324 -0.00000 -0.00026 0.00107 0.00081 -3.13243 D34 1.02625 -0.00002 -0.00098 0.00089 -0.00009 1.02617 D35 -0.98091 -0.00000 -0.00068 0.00084 0.00016 -0.98075 D36 -1.01108 0.00001 0.00108 0.00089 0.00197 -1.00910 D37 -3.13477 -0.00000 0.00036 0.00071 0.00107 -3.13370 D38 1.14126 0.00001 0.00066 0.00066 0.00132 1.14257 D39 1.00154 0.00001 0.00093 0.00094 0.00186 1.00340 D40 -1.12215 -0.00000 0.00020 0.00076 0.00096 -1.12119 D41 -3.12931 0.00001 0.00050 0.00070 0.00121 -3.12810 D42 2.90702 0.00002 0.00843 0.00130 0.00973 2.91675 D43 -1.27339 0.00002 0.00851 0.00133 0.00983 -1.26356 D44 0.79090 0.00005 0.00886 0.00144 0.01030 0.80121 D45 -3.01709 0.00001 -0.00047 -0.00057 -0.00104 -3.01813 D46 0.12791 -0.00000 -0.00086 -0.00070 -0.00155 0.12635 D47 -0.14433 -0.00006 -0.00376 -0.00095 -0.00470 -0.14903 D48 -2.32542 -0.00008 -0.00560 -0.00104 -0.00664 -2.33205 D49 2.99435 -0.00005 -0.00343 -0.00084 -0.00427 2.99009 D50 0.81327 -0.00007 -0.00528 -0.00093 -0.00620 0.80707 D51 -2.54175 0.00005 0.00092 0.00008 0.00101 -2.54075 D52 -0.24233 -0.00002 -0.00107 -0.00029 -0.00137 -0.24370 D53 0.60302 0.00004 0.00057 -0.00004 0.00053 0.60355 D54 2.90244 -0.00003 -0.00143 -0.00041 -0.00185 2.90060 Item Value Threshold Converged? Maximum Force 0.000298 0.002500 YES RMS Force 0.000077 0.001667 YES Maximum Displacement 0.112394 0.010000 NO RMS Displacement 0.025163 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464534 0.000000 3 C 2.401494 1.526513 0.000000 4 O 2.713616 2.425253 1.212867 0.000000 5 C 2.464541 1.543876 2.589048 3.678110 0.000000 6 C 3.830003 2.602258 3.365892 4.570150 1.532518 7 C 4.977313 3.954040 4.735083 5.932690 2.548240 8 N 6.216185 5.051148 5.698635 6.910827 3.820847 9 C 7.280689 6.212157 6.923201 8.135198 4.885581 10 N 8.477921 7.333934 7.980408 9.188177 6.115962 11 N 7.632286 6.757684 7.567266 8.758470 5.292710 12 O 3.590863 2.412123 1.352180 2.245246 2.833109 13 H 1.018137 2.039493 2.428404 2.270321 3.336340 14 H 1.017282 2.044724 3.268682 3.620816 2.805480 15 H 2.157789 1.109191 2.095363 2.910596 2.157673 16 H 2.496679 2.129342 3.458749 4.419245 1.098985 17 H 2.833518 2.165101 2.725972 3.722484 1.097202 18 H 4.024254 2.830447 3.765928 4.911231 2.168688 19 H 4.277183 2.885920 3.135646 4.329624 2.176984 20 H 5.182173 4.239309 4.810536 5.963243 2.771753 21 H 4.958312 4.190658 5.237304 6.391080 2.751015 22 H 8.452775 7.207513 7.736093 8.922973 6.135657 23 H 9.269162 8.133004 8.709631 9.913938 6.856338 24 H 8.387801 7.565333 8.459757 9.652056 6.121440 25 H 6.947361 6.209604 7.098034 8.258344 4.699456 26 H 4.246856 3.231505 1.871424 2.264483 3.778463 6 7 8 9 10 6 C 0.000000 7 C 1.532202 0.000000 8 N 2.450084 1.453021 0.000000 9 C 3.639390 2.357482 1.280107 0.000000 10 N 4.745366 3.656192 2.323682 1.401642 0.000000 11 N 4.347738 2.849307 2.403271 1.396319 2.322879 12 O 3.070174 4.317481 5.067851 6.298674 7.266105 13 H 4.612807 5.866750 7.047291 8.163183 9.320551 14 H 4.053529 5.111575 6.320854 7.314512 8.486673 15 H 2.662890 4.126007 4.996556 6.184348 7.168206 16 H 2.156690 2.761775 4.100133 4.991748 6.263138 17 H 2.180493 2.802256 4.144680 5.125626 6.422548 18 H 1.099067 2.147546 2.664490 3.811415 4.733485 19 H 1.093752 2.146373 2.663119 3.924448 4.879775 20 H 2.157430 1.104222 2.114682 2.776433 4.109691 21 H 2.159128 1.108555 2.134134 2.631004 3.954278 22 H 4.660985 3.846189 2.397293 1.990210 1.014460 23 H 5.531688 4.338176 3.082565 2.031095 1.015844 24 H 5.181378 3.727361 3.187566 2.034455 2.460117 25 H 4.006463 2.503461 2.616051 2.039082 3.219946 26 H 4.016044 5.205867 5.876135 7.092507 8.001784 11 12 13 14 15 11 N 0.000000 12 O 7.048886 0.000000 13 H 8.583384 3.764460 0.000000 14 H 7.623064 4.401404 1.645013 0.000000 15 H 6.887465 2.806917 2.540131 2.358508 0.000000 16 H 5.196709 3.900624 3.496984 2.473582 2.618712 17 H 5.375216 2.811816 3.643409 3.383909 3.044215 18 H 4.655683 3.630953 4.754880 4.037981 2.456659 19 H 4.804469 2.435177 4.903192 4.685057 2.928942 20 H 2.961607 4.292212 6.059237 5.465431 4.654204 21 H 2.721614 5.067341 5.924734 4.902656 4.364955 22 H 3.192880 6.946808 9.225004 8.505807 6.946073 23 H 2.512926 7.921778 10.122768 9.321261 8.043323 24 H 1.013542 7.988331 9.354514 8.286664 7.630052 25 H 1.011607 6.713236 7.925986 6.921856 6.445972 26 H 7.864241 0.976231 4.230700 5.124189 3.603053 16 17 18 19 20 16 H 0.000000 17 H 1.751244 0.000000 18 H 2.512164 3.085521 0.000000 19 H 3.073169 2.549385 1.758016 0.000000 20 H 3.085568 2.572876 3.057105 2.493433 0.000000 21 H 2.503524 3.090665 2.501971 3.057101 1.767708 22 H 6.417222 6.504079 4.563516 4.618547 4.370957 23 H 7.019431 7.041067 5.638159 5.602751 4.584091 24 H 5.915390 6.272170 5.350445 5.695053 3.940647 25 H 4.483401 4.722353 4.410121 4.611920 2.512836 26 H 4.833548 3.641417 4.560955 3.283224 5.095970 21 22 23 24 25 21 H 0.000000 22 H 4.334364 0.000000 23 H 4.646350 1.675057 0.000000 24 H 3.430665 3.448800 2.523711 0.000000 25 H 2.117988 4.001794 3.507890 1.680705 0.000000 26 H 6.000661 7.626602 8.610286 8.821704 7.561159 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.333429 1.705015 0.255231 2 6 0 2.453139 0.551370 0.452847 3 6 0 3.194713 -0.667478 -0.090033 4 8 0 4.402322 -0.753999 -0.162415 5 6 0 1.078035 0.819691 -0.195726 6 6 0 -0.081543 -0.026941 0.340190 7 6 0 -1.425000 0.351608 -0.291843 8 7 0 -2.489847 -0.469933 0.258102 9 6 0 -3.706944 -0.137756 0.041286 10 7 0 -4.746711 -0.825706 0.681761 11 7 0 -4.180137 0.873745 -0.796964 12 8 0 2.379151 -1.684063 -0.450316 13 1 0 4.293950 1.429401 0.450266 14 1 0 3.082028 2.442752 0.908994 15 1 0 2.280782 0.310855 1.521842 16 1 0 0.857851 1.881367 -0.016474 17 1 0 1.170596 0.714028 -1.283899 18 1 0 -0.164977 0.099239 1.428797 19 1 0 0.098047 -1.091039 0.162039 20 1 0 -1.352294 0.219716 -1.385746 21 1 0 -1.602809 1.432982 -0.124787 22 1 0 -4.376989 -1.637208 1.165394 23 1 0 -5.503693 -1.084765 0.055816 24 1 0 -5.015801 1.337201 -0.459115 25 1 0 -3.476998 1.531936 -1.106366 26 1 0 2.966997 -2.406767 -0.742142 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4613490 0.2845723 0.2654704 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.7547876685 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.519505891 A.U. after 12 cycles Convg = 0.5707D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000582995 RMS 0.000124704 Step number 28 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.26D-01 RLast= 1.94D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00095 0.00161 0.00234 0.00258 0.00708 Eigenvalues --- 0.00787 0.01136 0.01735 0.03254 0.03371 Eigenvalues --- 0.03402 0.03448 0.03803 0.04005 0.04089 Eigenvalues --- 0.04390 0.04705 0.04723 0.04768 0.04937 Eigenvalues --- 0.05053 0.05496 0.06015 0.07139 0.08270 Eigenvalues --- 0.08862 0.11409 0.12216 0.12709 0.13824 Eigenvalues --- 0.15712 0.15981 0.16048 0.16136 0.16317 Eigenvalues --- 0.16758 0.17226 0.18421 0.19746 0.21963 Eigenvalues --- 0.22132 0.23012 0.24424 0.24788 0.25830 Eigenvalues --- 0.27281 0.27566 0.27973 0.29939 0.30480 Eigenvalues --- 0.34137 0.34285 0.34375 0.34393 0.34434 Eigenvalues --- 0.34551 0.34862 0.36698 0.38840 0.43966 Eigenvalues --- 0.44002 0.45339 0.53393 0.59872 0.60988 Eigenvalues --- 0.61163 0.63797 0.65595 0.70099 0.76464 Eigenvalues --- 0.77204 0.986821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.079 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.74333 0.93948 -0.97638 -0.04652 0.41947 DIIS coeff's: -0.02075 -0.07955 0.05052 -0.21209 0.19960 DIIS coeff's: 0.49539 -0.95485 0.34149 0.22593 -0.14510 DIIS coeff's: 0.00372 0.02334 -0.00937 -0.00021 0.00254 Cosine: 0.517 > 0.500 Length: 1.955 GDIIS step was calculated using 20 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.01422770 RMS(Int)= 0.00021231 Iteration 2 RMS(Cart)= 0.00029099 RMS(Int)= 0.00003178 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003178 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76757 -0.00012 -0.00112 0.00001 -0.00110 2.76646 R2 1.92400 0.00001 -0.00015 0.00004 -0.00011 1.92389 R3 1.92238 0.00001 -0.00019 0.00001 -0.00017 1.92221 R4 2.88469 0.00031 -0.00027 -0.00006 -0.00033 2.88436 R5 2.91750 0.00005 0.00133 -0.00004 0.00129 2.91879 R6 2.09607 0.00018 0.00040 0.00005 0.00045 2.09652 R7 2.29199 0.00002 0.00006 -0.00003 0.00003 2.29202 R8 2.55525 -0.00011 0.00033 -0.00008 0.00025 2.55550 R9 2.89604 0.00010 -0.00008 0.00006 -0.00002 2.89602 R10 2.07678 0.00001 -0.00017 -0.00001 -0.00018 2.07660 R11 2.07341 -0.00003 0.00014 0.00001 0.00015 2.07356 R12 2.89544 0.00001 0.00007 -0.00004 0.00004 2.89548 R13 2.07694 0.00003 0.00008 -0.00001 0.00007 2.07700 R14 2.06689 -0.00016 -0.00020 -0.00001 -0.00021 2.06668 R15 2.74581 0.00000 -0.00006 0.00006 0.00001 2.74582 R16 2.08668 0.00000 0.00008 -0.00001 0.00007 2.08675 R17 2.09486 0.00002 0.00007 -0.00004 0.00002 2.09489 R18 2.41905 -0.00005 0.00009 -0.00008 0.00001 2.41906 R19 2.64872 0.00011 -0.00008 0.00012 0.00005 2.64877 R20 2.63866 0.00000 -0.00010 0.00011 0.00001 2.63868 R21 1.91705 -0.00001 0.00005 -0.00006 -0.00001 1.91704 R22 1.91967 -0.00001 0.00007 -0.00008 -0.00000 1.91966 R23 1.91532 0.00003 -0.00001 0.00004 0.00003 1.91535 R24 1.91166 0.00003 0.00002 0.00000 0.00003 1.91169 R25 1.84481 0.00004 -0.00005 0.00000 -0.00004 1.84476 A1 1.90495 -0.00015 0.00048 0.00015 0.00063 1.90558 A2 1.91346 0.00002 0.00068 0.00014 0.00082 1.91428 A3 1.88216 0.00003 0.00124 -0.00008 0.00116 1.88331 A4 1.86395 -0.00025 0.00249 -0.00010 0.00239 1.86635 A5 1.91960 -0.00015 -0.00054 0.00010 -0.00044 1.91916 A6 1.97605 0.00006 0.00053 0.00003 0.00056 1.97661 A7 2.00651 0.00057 -0.00065 -0.00004 -0.00070 2.00582 A8 1.81842 -0.00010 -0.00076 0.00000 -0.00076 1.81766 A9 1.87985 -0.00011 -0.00106 0.00002 -0.00105 1.87880 A10 2.16744 -0.00028 0.00173 -0.00002 0.00174 2.16918 A11 1.98454 0.00058 -0.00139 -0.00002 -0.00139 1.98315 A12 2.13058 -0.00031 -0.00059 0.00004 -0.00052 2.13005 A13 2.01641 0.00038 0.00172 -0.00004 0.00168 2.01809 A14 1.85233 -0.00008 -0.00118 -0.00000 -0.00118 1.85114 A15 1.90156 -0.00015 -0.00002 0.00001 -0.00001 1.90155 A16 1.90187 -0.00021 -0.00010 -0.00000 -0.00011 1.90176 A17 1.93633 -0.00002 -0.00001 0.00003 0.00002 1.93635 A18 1.84595 0.00006 -0.00067 0.00001 -0.00065 1.84530 A19 1.96352 -0.00005 -0.00038 0.00005 -0.00033 1.96319 A20 1.91812 0.00000 -0.00023 -0.00002 -0.00024 1.91788 A21 1.93507 0.00004 0.00044 -0.00001 0.00043 1.93550 A22 1.88983 -0.00000 -0.00004 -0.00004 -0.00008 1.88975 A23 1.89351 0.00000 0.00034 -0.00002 0.00033 1.89384 A24 1.86031 0.00000 -0.00013 0.00003 -0.00010 1.86022 A25 1.92491 0.00003 0.00003 0.00007 0.00010 1.92501 A26 1.89801 -0.00000 0.00016 -0.00008 0.00008 1.89809 A27 1.89598 0.00002 0.00003 0.00001 0.00004 1.89601 A28 1.93442 -0.00002 -0.00008 0.00006 -0.00002 1.93440 A29 1.95730 -0.00002 -0.00003 -0.00005 -0.00008 1.95723 A30 1.85081 -0.00001 -0.00011 -0.00001 -0.00012 1.85069 A31 2.07825 -0.00006 -0.00023 0.00007 -0.00016 2.07809 A32 2.09503 0.00001 -0.00010 0.00009 -0.00000 2.09502 A33 2.22921 -0.00004 -0.00005 0.00001 -0.00004 2.22917 A34 1.95895 0.00003 0.00015 -0.00010 0.00005 1.95899 A35 1.91783 -0.00000 0.00019 -0.00010 0.00012 1.91794 A36 1.97838 -0.00001 0.00009 -0.00005 0.00006 1.97844 A37 1.94050 -0.00000 0.00007 0.00004 0.00014 1.94065 A38 1.99385 -0.00000 0.00016 0.00004 0.00035 1.99420 A39 2.00357 -0.00003 0.00023 -0.00027 0.00010 2.00367 A40 1.95791 0.00000 0.00004 -0.00011 0.00015 1.95807 A41 1.84733 0.00001 -0.00026 0.00021 -0.00005 1.84728 D1 -0.68373 0.00022 0.01638 0.00004 0.01643 -0.66731 D2 -2.87190 -0.00023 0.01588 0.00011 0.01598 -2.85592 D3 1.30742 -0.00002 0.01725 -0.00000 0.01725 1.32467 D4 -2.74173 0.00025 0.01419 -0.00002 0.01417 -2.72756 D5 1.35329 -0.00019 0.01369 0.00004 0.01372 1.36701 D6 -0.75058 0.00001 0.01506 -0.00007 0.01500 -0.73559 D7 0.45116 0.00001 -0.03870 -0.00040 -0.03911 0.41205 D8 -2.72792 -0.00018 -0.04385 -0.00028 -0.04412 -2.77204 D9 2.58567 0.00000 -0.03796 -0.00039 -0.03835 2.54732 D10 -0.59341 -0.00019 -0.04310 -0.00026 -0.04336 -0.63676 D11 -1.64449 0.00011 -0.04011 -0.00039 -0.04050 -1.68499 D12 1.45961 -0.00008 -0.04525 -0.00026 -0.04550 1.41411 D13 -2.76909 0.00016 0.01190 0.00021 0.01211 -2.75697 D14 -0.65944 0.00007 0.01197 0.00018 0.01215 -0.64729 D15 1.32107 0.00003 0.01061 0.00020 0.01081 1.33188 D16 1.40987 0.00021 0.00950 0.00030 0.00980 1.41967 D17 -2.76367 0.00011 0.00956 0.00028 0.00984 -2.75383 D18 -0.78316 0.00007 0.00820 0.00029 0.00850 -0.77466 D19 -0.60813 0.00007 0.01154 0.00032 0.01185 -0.59628 D20 1.50151 -0.00002 0.01160 0.00029 0.01189 1.51340 D21 -2.80116 -0.00007 0.01024 0.00031 0.01054 -2.79061 D22 -3.10256 0.00017 0.00459 0.00002 0.00462 -3.09794 D23 0.00244 -0.00002 -0.00035 0.00015 -0.00021 0.00223 D24 3.08342 -0.00005 -0.00465 0.00068 -0.00396 3.07946 D25 0.97627 -0.00001 -0.00419 0.00071 -0.00348 0.97279 D26 -1.07587 -0.00005 -0.00416 0.00069 -0.00347 -1.07933 D27 1.00081 -0.00003 -0.00417 0.00071 -0.00347 0.99735 D28 -1.10634 -0.00000 -0.00372 0.00074 -0.00298 -1.10932 D29 3.12471 -0.00003 -0.00368 0.00072 -0.00297 3.12174 D30 -1.02467 0.00003 -0.00330 0.00068 -0.00262 -1.02729 D31 -3.13182 0.00006 -0.00284 0.00071 -0.00214 -3.13396 D32 1.09923 0.00003 -0.00281 0.00069 -0.00213 1.09710 D33 -3.13243 0.00001 -0.00083 0.00067 -0.00016 -3.13259 D34 1.02617 0.00002 -0.00085 0.00060 -0.00025 1.02592 D35 -0.98075 0.00002 -0.00082 0.00065 -0.00017 -0.98092 D36 -1.00910 -0.00001 -0.00138 0.00065 -0.00073 -1.00984 D37 -3.13370 -0.00001 -0.00140 0.00059 -0.00082 -3.13451 D38 1.14257 -0.00001 -0.00138 0.00063 -0.00074 1.14183 D39 1.00340 -0.00001 -0.00137 0.00065 -0.00072 1.00269 D40 -1.12119 -0.00001 -0.00139 0.00059 -0.00080 -1.12199 D41 -3.12810 -0.00001 -0.00137 0.00064 -0.00073 -3.12883 D42 2.91675 0.00001 0.00087 0.00067 0.00154 2.91829 D43 -1.26356 0.00002 0.00104 0.00065 0.00169 -1.26188 D44 0.80121 -0.00002 0.00083 0.00065 0.00147 0.80268 D45 -3.01813 -0.00001 -0.00015 -0.00013 -0.00028 -3.01841 D46 0.12635 -0.00001 -0.00021 -0.00030 -0.00051 0.12585 D47 -0.14903 -0.00003 -0.00036 -0.00083 -0.00121 -0.15024 D48 -2.33205 -0.00002 -0.00078 -0.00077 -0.00153 -2.33358 D49 2.99009 -0.00003 -0.00030 -0.00069 -0.00101 2.98907 D50 0.80707 -0.00002 -0.00072 -0.00063 -0.00134 0.80573 D51 -2.54075 0.00001 0.00016 -0.00008 0.00015 -2.54059 D52 -0.24370 -0.00002 0.00140 -0.00048 0.00084 -0.24286 D53 0.60355 0.00001 0.00010 -0.00023 -0.00006 0.60349 D54 2.90060 -0.00002 0.00134 -0.00064 0.00063 2.90123 Item Value Threshold Converged? Maximum Force 0.000583 0.002500 YES RMS Force 0.000125 0.001667 YES Maximum Displacement 0.064323 0.010000 NO RMS Displacement 0.014280 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463950 0.000000 3 C 2.403020 1.526336 0.000000 4 O 2.709593 2.426201 1.212884 0.000000 5 C 2.464258 1.544560 2.588903 3.670793 0.000000 6 C 3.828323 2.604203 3.372760 4.576954 1.532507 7 C 4.974179 3.955235 4.741067 5.933560 2.547964 8 N 6.212999 5.053064 5.707761 6.920057 3.820729 9 C 7.276397 6.213689 6.931430 8.141661 4.885396 10 N 8.473636 7.336010 7.990508 9.200345 6.116022 11 N 7.626965 6.758225 7.572688 8.756785 5.292157 12 O 3.599423 2.410991 1.352312 2.245053 2.846139 13 H 1.018077 2.039370 2.425306 2.264051 3.334661 14 H 1.017191 2.044704 3.267633 3.617357 2.812234 15 H 2.157850 1.109430 2.094784 2.925918 2.157652 16 H 2.490987 2.128962 3.456400 4.408079 1.098891 17 H 2.838599 2.165752 2.722580 3.702967 1.097281 18 H 4.018209 2.831018 3.772769 4.925073 2.168529 19 H 4.280110 2.889938 3.147124 4.343636 2.177199 20 H 5.182313 4.241129 4.815996 5.957981 2.771379 21 H 4.951401 4.190236 5.240313 6.387215 2.750778 22 H 8.449871 7.210514 7.748110 8.940764 6.136131 23 H 9.265753 8.135317 8.719946 9.924438 6.856375 24 H 8.381213 7.565882 8.465277 9.651246 6.121215 25 H 6.941581 6.209516 7.101317 8.251516 4.698769 26 H 4.254506 3.230584 1.871487 2.264046 3.787832 6 7 8 9 10 6 C 0.000000 7 C 1.532221 0.000000 8 N 2.450186 1.453025 0.000000 9 C 3.639572 2.357381 1.280114 0.000000 10 N 4.745735 3.656165 2.323707 1.401667 0.000000 11 N 4.347721 2.849048 2.403260 1.396327 2.322942 12 O 3.080105 4.337012 5.083006 6.316017 7.279881 13 H 4.613465 5.864795 7.047146 8.161691 9.320396 14 H 4.053071 5.112208 6.318332 7.312110 8.482301 15 H 2.660848 4.124346 4.994498 6.182860 7.166810 16 H 2.156529 2.759728 4.098776 4.990152 6.262096 17 H 2.180558 2.803112 4.145187 5.126087 6.422992 18 H 1.099104 2.147531 2.664889 3.812269 4.734666 19 H 1.093642 2.146550 2.663168 3.924352 4.879809 20 H 2.157532 1.104258 2.114697 2.775645 4.109071 21 H 2.159180 1.108567 2.134093 2.631254 3.954453 22 H 4.661668 3.846420 2.397509 1.990307 1.014456 23 H 5.532180 4.338335 3.082990 2.031155 1.015843 24 H 5.181750 3.727235 3.187736 2.034698 2.460497 25 H 4.006391 2.503144 2.616054 2.039165 3.220109 26 H 4.026578 5.224786 5.893813 7.112089 8.019551 11 12 13 14 15 11 N 0.000000 12 O 7.070950 0.000000 13 H 8.579227 3.763803 0.000000 14 H 7.622730 4.403192 1.645585 0.000000 15 H 6.886325 2.783732 2.547073 2.355068 0.000000 16 H 5.194283 3.912080 3.492158 2.480508 2.622731 17 H 5.375605 2.836769 3.641188 3.398250 3.043121 18 H 4.656379 3.628465 4.755025 4.029867 2.454466 19 H 4.804158 2.445819 4.907723 4.686461 2.925827 20 H 2.960149 4.321423 6.057498 5.471289 4.652675 21 H 2.722059 5.085151 5.919559 4.901614 4.364063 22 H 3.192918 6.956850 9.227061 8.500939 6.944755 23 H 2.512591 7.939233 10.122573 9.318447 8.041912 24 H 1.013560 8.008923 9.349903 8.284921 7.629669 25 H 1.011621 6.736832 7.920357 6.923129 6.445182 26 H 7.886749 0.976208 4.228947 5.124978 3.585263 16 17 18 19 20 16 H 0.000000 17 H 1.750800 0.000000 18 H 2.512966 3.085506 0.000000 19 H 3.073115 2.548959 1.757893 0.000000 20 H 3.082460 2.573618 3.057185 2.494072 0.000000 21 H 2.501338 3.092314 2.501682 3.057221 1.767670 22 H 6.416960 6.504560 4.565132 4.618808 4.370679 23 H 7.017947 7.041510 5.639421 5.603094 4.583636 24 H 5.913437 6.272846 5.351676 5.695088 3.939201 25 H 4.480654 4.722781 4.410743 4.611539 2.510943 26 H 4.841576 3.658481 4.562556 3.296237 5.122598 21 22 23 24 25 21 H 0.000000 22 H 4.334754 0.000000 23 H 4.646590 1.675135 0.000000 24 H 3.431078 3.449254 2.523185 0.000000 25 H 2.118716 4.001990 3.507609 1.680816 0.000000 26 H 6.017246 7.641939 8.631600 8.843126 7.583717 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.325107 1.708475 0.270612 2 6 0 2.452213 0.547779 0.454978 3 6 0 3.200557 -0.663196 -0.095680 4 8 0 4.406870 -0.730373 -0.202361 5 6 0 1.076723 0.813904 -0.195306 6 6 0 -0.083969 -0.032086 0.339178 7 6 0 -1.426800 0.350079 -0.292057 8 7 0 -2.493113 -0.470849 0.255971 9 6 0 -3.709565 -0.136883 0.038244 10 7 0 -4.750906 -0.824442 0.676635 11 7 0 -4.180518 0.876516 -0.798986 12 8 0 2.393173 -1.699867 -0.415353 13 1 0 4.288853 1.434213 0.450762 14 1 0 3.076242 2.433844 0.938882 15 1 0 2.277139 0.296417 1.521281 16 1 0 0.856437 1.875627 -0.017037 17 1 0 1.170567 0.708224 -1.283447 18 1 0 -0.167071 0.092585 1.428021 19 1 0 0.093815 -1.096119 0.159515 20 1 0 -1.354337 0.220585 -1.386299 21 1 0 -1.602870 1.431381 -0.122629 22 1 0 -4.382988 -1.637710 1.158666 23 1 0 -5.508183 -1.080508 0.049820 24 1 0 -5.015957 1.340772 -0.461626 25 1 0 -3.476126 1.533954 -1.107183 26 1 0 2.985178 -2.416838 -0.712782 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4603875 0.2841962 0.2650798 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.5295871744 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.519518908 A.U. after 11 cycles Convg = 0.7525D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000071091 RMS 0.000018404 Step number 29 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 1.15D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00095 0.00154 0.00234 0.00250 0.00622 Eigenvalues --- 0.00796 0.01003 0.01704 0.03207 0.03366 Eigenvalues --- 0.03399 0.03442 0.03664 0.03948 0.04005 Eigenvalues --- 0.04339 0.04703 0.04725 0.04762 0.04930 Eigenvalues --- 0.05057 0.05440 0.06006 0.07127 0.08270 Eigenvalues --- 0.08888 0.11396 0.12214 0.12719 0.13838 Eigenvalues --- 0.15734 0.15997 0.16046 0.16081 0.16238 Eigenvalues --- 0.16842 0.17251 0.18416 0.19747 0.21958 Eigenvalues --- 0.22111 0.23032 0.24260 0.24798 0.25906 Eigenvalues --- 0.27269 0.27506 0.27972 0.30002 0.30189 Eigenvalues --- 0.34081 0.34275 0.34375 0.34394 0.34439 Eigenvalues --- 0.34516 0.34810 0.36822 0.38729 0.43964 Eigenvalues --- 0.43993 0.44883 0.53116 0.59695 0.61033 Eigenvalues --- 0.61163 0.63477 0.65716 0.70213 0.76554 Eigenvalues --- 0.77216 0.986321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.387 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.45260 -0.24273 -0.10367 -0.23189 0.29529 DIIS coeff's: -0.12528 -0.06913 0.04617 0.24267 -0.51772 DIIS coeff's: 0.39325 0.17189 -0.41873 0.05151 0.09717 DIIS coeff's: -0.03987 0.00128 -0.00280 Cosine: 0.746 > 0.500 Length: 3.602 GDIIS step was calculated using 18 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.00807823 RMS(Int)= 0.00007149 Iteration 2 RMS(Cart)= 0.00009728 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76646 -0.00001 -0.00054 -0.00011 -0.00065 2.76582 R2 1.92389 -0.00000 -0.00006 -0.00001 -0.00008 1.92381 R3 1.92221 0.00000 -0.00009 -0.00002 -0.00010 1.92211 R4 2.88436 0.00003 -0.00020 -0.00004 -0.00024 2.88412 R5 2.91879 0.00000 0.00079 -0.00007 0.00072 2.91951 R6 2.09652 0.00002 0.00019 0.00001 0.00021 2.09673 R7 2.29202 0.00000 0.00003 -0.00002 0.00001 2.29203 R8 2.55550 -0.00007 0.00004 0.00001 0.00005 2.55554 R9 2.89602 0.00001 0.00000 -0.00004 -0.00004 2.89598 R10 2.07660 0.00000 -0.00012 0.00001 -0.00011 2.07649 R11 2.07356 0.00000 0.00009 0.00002 0.00010 2.07367 R12 2.89548 -0.00000 0.00000 -0.00002 -0.00002 2.89545 R13 2.07700 0.00000 0.00003 -0.00000 0.00003 2.07703 R14 2.06668 -0.00001 -0.00009 0.00000 -0.00008 2.06660 R15 2.74582 -0.00000 0.00000 0.00005 0.00005 2.74587 R16 2.08675 -0.00001 0.00006 -0.00002 0.00003 2.08678 R17 2.09489 0.00000 0.00003 -0.00000 0.00003 2.09491 R18 2.41906 -0.00005 0.00001 -0.00006 -0.00004 2.41902 R19 2.64877 0.00006 0.00010 0.00003 0.00013 2.64890 R20 2.63868 -0.00002 -0.00005 0.00007 0.00002 2.63870 R21 1.91704 -0.00001 0.00001 -0.00002 -0.00000 1.91704 R22 1.91966 -0.00002 0.00003 -0.00004 -0.00001 1.91965 R23 1.91535 0.00000 0.00006 -0.00001 0.00005 1.91540 R24 1.91169 0.00001 0.00007 -0.00001 0.00006 1.91175 R25 1.84476 0.00001 -0.00000 -0.00001 -0.00001 1.84475 A1 1.90558 -0.00002 0.00028 -0.00000 0.00027 1.90585 A2 1.91428 0.00000 0.00037 0.00007 0.00043 1.91471 A3 1.88331 0.00000 0.00063 -0.00001 0.00062 1.88393 A4 1.86635 -0.00004 0.00130 -0.00002 0.00128 1.86762 A5 1.91916 0.00000 -0.00018 0.00001 -0.00016 1.91900 A6 1.97661 0.00000 0.00033 0.00002 0.00035 1.97696 A7 2.00582 0.00006 -0.00064 -0.00018 -0.00083 2.00499 A8 1.81766 0.00000 -0.00024 0.00012 -0.00013 1.81752 A9 1.87880 -0.00002 -0.00055 0.00006 -0.00050 1.87830 A10 2.16918 -0.00005 0.00100 -0.00001 0.00097 2.17015 A11 1.98315 0.00006 -0.00079 -0.00011 -0.00091 1.98224 A12 2.13005 -0.00002 -0.00026 0.00013 -0.00014 2.12991 A13 2.01809 0.00002 0.00074 -0.00004 0.00071 2.01880 A14 1.85114 0.00000 -0.00058 0.00003 -0.00055 1.85060 A15 1.90155 -0.00001 0.00009 -0.00002 0.00006 1.90161 A16 1.90176 -0.00002 0.00007 -0.00000 0.00007 1.90182 A17 1.93635 -0.00000 -0.00008 -0.00000 -0.00008 1.93627 A18 1.84530 0.00000 -0.00036 0.00004 -0.00031 1.84499 A19 1.96319 -0.00001 -0.00013 -0.00005 -0.00018 1.96301 A20 1.91788 -0.00000 -0.00012 -0.00003 -0.00014 1.91774 A21 1.93550 0.00001 0.00022 -0.00004 0.00018 1.93567 A22 1.88975 0.00000 -0.00005 0.00002 -0.00003 1.88972 A23 1.89384 0.00000 0.00017 0.00005 0.00022 1.89406 A24 1.86022 -0.00000 -0.00009 0.00005 -0.00004 1.86017 A25 1.92501 0.00001 0.00008 -0.00001 0.00007 1.92508 A26 1.89809 0.00000 0.00004 0.00005 0.00008 1.89817 A27 1.89601 0.00000 0.00001 0.00002 0.00003 1.89604 A28 1.93440 -0.00001 0.00016 -0.00007 0.00009 1.93449 A29 1.95723 -0.00001 -0.00019 -0.00001 -0.00020 1.95702 A30 1.85069 -0.00000 -0.00009 0.00003 -0.00006 1.85063 A31 2.07809 -0.00003 -0.00027 0.00001 -0.00027 2.07783 A32 2.09502 0.00000 -0.00002 0.00003 0.00001 2.09504 A33 2.22917 -0.00002 -0.00004 -0.00004 -0.00008 2.22908 A34 1.95899 0.00002 0.00006 0.00001 0.00007 1.95906 A35 1.91794 0.00000 -0.00000 -0.00003 -0.00004 1.91790 A36 1.97844 -0.00002 -0.00002 -0.00020 -0.00023 1.97821 A37 1.94065 -0.00000 0.00004 -0.00013 -0.00012 1.94053 A38 1.99420 -0.00003 -0.00034 -0.00016 -0.00049 1.99371 A39 2.00367 -0.00002 -0.00034 -0.00015 -0.00048 2.00320 A40 1.95807 -0.00000 -0.00037 -0.00016 -0.00052 1.95754 A41 1.84728 0.00001 0.00002 0.00006 0.00008 1.84736 D1 -0.66731 0.00002 0.00942 -0.00008 0.00934 -0.65797 D2 -2.85592 -0.00002 0.00947 0.00015 0.00962 -2.84630 D3 1.32467 -0.00001 0.01008 0.00006 0.01014 1.33481 D4 -2.72756 0.00003 0.00829 -0.00011 0.00818 -2.71938 D5 1.36701 -0.00002 0.00835 0.00012 0.00846 1.37547 D6 -0.73559 0.00000 0.00895 0.00003 0.00898 -0.72661 D7 0.41205 -0.00001 -0.02279 -0.00019 -0.02298 0.38908 D8 -2.77204 -0.00002 -0.02495 -0.00027 -0.02522 -2.79726 D9 2.54732 -0.00000 -0.02247 -0.00031 -0.02278 2.52455 D10 -0.63676 -0.00001 -0.02462 -0.00039 -0.02502 -0.66179 D11 -1.68499 0.00001 -0.02366 -0.00026 -0.02391 -1.70890 D12 1.41411 -0.00000 -0.02582 -0.00034 -0.02616 1.38795 D13 -2.75697 0.00001 0.00665 0.00033 0.00698 -2.74999 D14 -0.64729 0.00000 0.00679 0.00032 0.00710 -0.64019 D15 1.33188 0.00000 0.00612 0.00037 0.00650 1.33837 D16 1.41967 0.00003 0.00553 0.00047 0.00601 1.42569 D17 -2.75383 0.00002 0.00567 0.00047 0.00613 -2.74770 D18 -0.77466 0.00002 0.00500 0.00052 0.00553 -0.76913 D19 -0.59628 0.00001 0.00659 0.00039 0.00698 -0.58930 D20 1.51340 -0.00000 0.00672 0.00039 0.00711 1.52051 D21 -2.79061 -0.00000 0.00606 0.00044 0.00650 -2.78412 D22 -3.09794 0.00001 0.00195 0.00017 0.00210 -3.09584 D23 0.00223 0.00000 -0.00017 0.00009 -0.00006 0.00218 D24 3.07946 -0.00000 -0.00203 0.00064 -0.00139 3.07807 D25 0.97279 0.00000 -0.00180 0.00067 -0.00114 0.97166 D26 -1.07933 -0.00000 -0.00175 0.00064 -0.00110 -1.08043 D27 0.99735 -0.00000 -0.00183 0.00063 -0.00120 0.99615 D28 -1.10932 0.00000 -0.00160 0.00065 -0.00095 -1.11026 D29 3.12174 -0.00000 -0.00154 0.00063 -0.00091 3.12083 D30 -1.02729 0.00001 -0.00139 0.00058 -0.00081 -1.02811 D31 -3.13396 0.00001 -0.00116 0.00060 -0.00056 -3.13452 D32 1.09710 0.00001 -0.00111 0.00058 -0.00052 1.09658 D33 -3.13259 0.00000 0.00016 0.00008 0.00024 -3.13235 D34 1.02592 0.00000 -0.00011 0.00014 0.00003 1.02595 D35 -0.98092 0.00000 -0.00003 0.00007 0.00004 -0.98088 D36 -1.00984 -0.00000 -0.00011 0.00003 -0.00008 -1.00991 D37 -3.13451 -0.00000 -0.00037 0.00009 -0.00028 -3.13480 D38 1.14183 -0.00000 -0.00029 0.00002 -0.00027 1.14156 D39 1.00269 0.00000 -0.00016 0.00013 -0.00003 1.00266 D40 -1.12199 0.00000 -0.00042 0.00019 -0.00023 -1.12222 D41 -3.12883 0.00000 -0.00034 0.00012 -0.00022 -3.12905 D42 2.91829 0.00000 0.00215 0.00022 0.00237 2.92065 D43 -1.26188 0.00001 0.00235 0.00023 0.00258 -1.25930 D44 0.80268 -0.00000 0.00222 0.00021 0.00243 0.80511 D45 -3.01841 -0.00000 -0.00038 0.00003 -0.00034 -3.01875 D46 0.12585 0.00000 -0.00039 0.00003 -0.00036 0.12549 D47 -0.15024 -0.00002 -0.00043 -0.00061 -0.00103 -0.15127 D48 -2.33358 -0.00000 -0.00041 -0.00025 -0.00067 -2.33426 D49 2.98907 -0.00002 -0.00042 -0.00061 -0.00102 2.98805 D50 0.80573 -0.00001 -0.00040 -0.00025 -0.00066 0.80507 D51 -2.54059 0.00001 0.00093 -0.00020 0.00074 -2.53986 D52 -0.24286 -0.00003 -0.00028 -0.00075 -0.00103 -0.24389 D53 0.60349 0.00002 0.00092 -0.00020 0.00072 0.60421 D54 2.90123 -0.00003 -0.00029 -0.00075 -0.00105 2.90018 Item Value Threshold Converged? Maximum Force 0.000071 0.002500 YES RMS Force 0.000018 0.001667 YES Maximum Displacement 0.038398 0.010000 NO RMS Displacement 0.008092 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463607 0.000000 3 C 2.403780 1.526209 0.000000 4 O 2.707340 2.426703 1.212890 0.000000 5 C 2.464159 1.544941 2.588435 3.665864 0.000000 6 C 3.827219 2.605087 3.376231 4.580037 1.532487 7 C 4.972548 3.955781 4.743605 5.932684 2.547787 8 N 6.211175 5.053959 5.712293 6.924168 3.820669 9 C 7.274222 6.214520 6.935174 8.143839 4.885251 10 N 8.471570 7.337370 7.995780 9.206281 6.116205 11 N 7.624386 6.758434 7.574172 8.753531 5.291586 12 O 3.603717 2.410185 1.352336 2.244991 2.853363 13 H 1.018037 2.039225 2.423394 2.260663 3.333594 14 H 1.017136 2.044653 3.266872 3.615494 2.816438 15 H 2.157874 1.109539 2.094648 2.935065 2.157684 16 H 2.487926 2.128832 3.454753 4.401026 1.098833 17 H 2.841791 2.166173 2.719955 3.690567 1.097336 18 H 4.014640 2.831405 3.776967 4.933062 2.168418 19 H 4.281203 2.891519 3.152753 4.350333 2.177275 20 H 5.182648 4.241942 4.817740 5.952947 2.771262 21 H 4.947909 4.190150 5.241414 6.383942 2.750570 22 H 8.448351 7.212279 7.754710 8.950208 6.136558 23 H 9.263775 8.136230 8.724384 9.928338 6.856107 24 H 8.377876 7.566100 8.466944 9.648670 6.120645 25 H 6.938423 6.208994 7.101264 8.245025 4.697719 26 H 4.258386 3.229995 1.871557 2.264004 3.792779 6 7 8 9 10 6 C 0.000000 7 C 1.532209 0.000000 8 N 2.450256 1.453052 0.000000 9 C 3.639734 2.357201 1.280090 0.000000 10 N 4.746214 3.656141 2.323756 1.401736 0.000000 11 N 4.347611 2.848599 2.403200 1.396339 2.323064 12 O 3.085866 4.347447 5.091453 6.325102 7.287593 13 H 4.613565 5.863598 7.046873 8.160900 9.320551 14 H 4.052889 5.113328 6.317297 7.311803 8.480819 15 H 2.659416 4.123397 4.993121 6.182310 7.166492 16 H 2.156517 2.759010 4.098266 4.989760 6.262018 17 H 2.180524 2.803208 4.145302 5.125673 6.422853 18 H 1.099120 2.147510 2.664983 3.813171 4.735905 19 H 1.093598 2.146671 2.663413 3.924260 4.880141 20 H 2.157598 1.104277 2.114797 2.774496 4.108245 21 H 2.159199 1.108580 2.133985 2.631587 3.954653 22 H 4.662289 3.846547 2.397604 1.990337 1.014454 23 H 5.532253 4.338134 3.083070 2.031063 1.015837 24 H 5.181688 3.726526 3.187333 2.034417 2.460388 25 H 4.005787 2.502282 2.615629 2.038901 3.219975 26 H 4.032458 5.234430 5.903319 7.121878 8.029077 11 12 13 14 15 11 N 0.000000 12 O 7.081603 0.000000 13 H 8.576999 3.762797 0.000000 14 H 7.624307 4.403471 1.645876 0.000000 15 H 6.886254 2.770447 2.551072 2.352983 0.000000 16 H 5.193657 3.918350 3.489450 2.485216 2.625305 17 H 5.374424 2.850273 3.639887 3.407029 3.042484 18 H 4.657437 3.627974 4.755085 4.025124 2.453397 19 H 4.803462 2.451920 4.909477 4.686760 2.922956 20 H 2.957790 4.336622 6.056341 5.475610 4.651612 21 H 2.722870 5.094676 5.916913 4.902291 4.364109 22 H 3.192936 6.962980 9.228267 8.498629 6.944119 23 H 2.512307 7.947896 10.122151 9.317656 8.041019 24 H 1.013588 8.018896 9.347490 8.285686 7.630148 25 H 1.011652 6.748021 7.916965 6.925313 6.444871 26 H 7.896802 0.976200 4.227465 5.124827 3.575380 16 17 18 19 20 16 H 0.000000 17 H 1.750589 0.000000 18 H 2.513224 3.085441 0.000000 19 H 3.073126 2.548836 1.757841 0.000000 20 H 3.081459 2.573737 3.057236 2.494400 0.000000 21 H 2.500524 3.092614 2.501576 3.057316 1.767656 22 H 6.417122 6.504731 4.566333 4.619409 4.370331 23 H 7.017460 7.040824 5.640344 5.602892 4.582471 24 H 5.912765 6.271633 5.352872 5.694541 3.936706 25 H 4.479443 4.721334 4.411092 4.610482 2.508313 26 H 4.845726 3.667118 4.564411 3.303407 5.135632 21 22 23 24 25 21 H 0.000000 22 H 4.334910 0.000000 23 H 4.646837 1.675062 0.000000 24 H 3.431284 3.449150 2.522825 0.000000 25 H 2.119171 4.001779 3.507366 1.680569 0.000000 26 H 6.025679 7.650813 8.641772 8.852795 7.593522 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.321089 1.709712 0.279625 2 6 0 2.451892 0.545529 0.456601 3 6 0 3.203146 -0.661084 -0.099292 4 8 0 4.407987 -0.717600 -0.226833 5 6 0 1.076172 0.810967 -0.194382 6 6 0 -0.085182 -0.034219 0.339879 7 6 0 -1.427592 0.349454 -0.291307 8 7 0 -2.494863 -0.470394 0.256545 9 6 0 -3.710809 -0.136249 0.036421 10 7 0 -4.753513 -0.822635 0.674000 11 7 0 -4.179906 0.876321 -0.802871 12 8 0 2.400545 -1.708410 -0.395520 13 1 0 4.286538 1.435740 0.450642 14 1 0 3.074584 2.427810 0.956483 15 1 0 2.275516 0.287954 1.521319 16 1 0 0.856290 1.872846 -0.016909 17 1 0 1.170327 0.704858 -1.282510 18 1 0 -0.168167 0.090469 1.428745 19 1 0 0.091668 -1.098363 0.160215 20 1 0 -1.355276 0.220271 -1.385614 21 1 0 -1.602640 1.430887 -0.121562 22 1 0 -4.386801 -1.635969 1.156830 23 1 0 -5.510030 -1.078547 0.046213 24 1 0 -5.015348 1.341534 -0.466756 25 1 0 -3.474527 1.533389 -1.109701 26 1 0 2.994212 -2.422216 -0.697192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4593928 0.2840104 0.2649222 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.4267157282 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.519517265 A.U. after 11 cycles Convg = 0.3080D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000192453 RMS 0.000043707 Step number 30 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.17D+00 RLast= 6.71D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00104 0.00153 0.00234 0.00242 0.00510 Eigenvalues --- 0.00796 0.01069 0.01670 0.03116 0.03348 Eigenvalues --- 0.03398 0.03406 0.03527 0.04004 0.04007 Eigenvalues --- 0.04328 0.04700 0.04724 0.04766 0.04936 Eigenvalues --- 0.05054 0.05437 0.06004 0.07120 0.08270 Eigenvalues --- 0.08878 0.11411 0.12212 0.12727 0.13834 Eigenvalues --- 0.15758 0.15959 0.16011 0.16057 0.16247 Eigenvalues --- 0.16855 0.17258 0.18339 0.19766 0.21929 Eigenvalues --- 0.22056 0.22728 0.24173 0.24808 0.25884 Eigenvalues --- 0.27269 0.27566 0.27987 0.30036 0.30160 Eigenvalues --- 0.34063 0.34267 0.34375 0.34388 0.34427 Eigenvalues --- 0.34541 0.34816 0.36896 0.38917 0.43893 Eigenvalues --- 0.43969 0.44395 0.50953 0.60108 0.61058 Eigenvalues --- 0.61163 0.63109 0.65310 0.71275 0.76554 Eigenvalues --- 0.77222 0.985961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.282 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.95718 0.16672 0.02011 -0.27420 0.05896 DIIS coeff's: 0.16434 -0.09800 -0.06462 0.02447 0.26730 DIIS coeff's: -0.37602 0.09467 0.16772 -0.10230 -0.00354 DIIS coeff's: -0.01850 0.01227 0.00053 0.00289 Cosine: 0.783 > 0.500 Length: 1.155 GDIIS step was calculated using 19 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.00621519 RMS(Int)= 0.00003677 Iteration 2 RMS(Cart)= 0.00004969 RMS(Int)= 0.00000505 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000505 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76582 0.00008 0.00060 -0.00001 0.00059 2.76640 R2 1.92381 0.00000 0.00007 -0.00001 0.00006 1.92388 R3 1.92211 0.00000 0.00010 -0.00001 0.00009 1.92220 R4 2.88412 -0.00009 0.00017 0.00005 0.00022 2.88434 R5 2.91951 -0.00000 -0.00058 0.00006 -0.00052 2.91899 R6 2.09673 -0.00008 -0.00017 -0.00003 -0.00020 2.09652 R7 2.29203 -0.00001 -0.00001 0.00000 -0.00001 2.29202 R8 2.55554 -0.00001 -0.00007 -0.00006 -0.00013 2.55541 R9 2.89598 -0.00003 0.00006 -0.00001 0.00004 2.89603 R10 2.07649 -0.00000 0.00006 -0.00000 0.00006 2.07655 R11 2.07367 0.00001 -0.00006 -0.00001 -0.00007 2.07360 R12 2.89545 -0.00001 -0.00005 0.00000 -0.00005 2.89541 R13 2.07703 -0.00001 -0.00003 -0.00000 -0.00003 2.07700 R14 2.06660 0.00006 0.00009 0.00001 0.00009 2.06670 R15 2.74587 -0.00000 -0.00001 0.00001 0.00001 2.74588 R16 2.08678 -0.00001 -0.00002 0.00000 -0.00002 2.08676 R17 2.09491 -0.00001 -0.00001 0.00001 -0.00000 2.09491 R18 2.41902 -0.00001 -0.00002 -0.00001 -0.00003 2.41899 R19 2.64890 0.00002 0.00009 -0.00002 0.00007 2.64897 R20 2.63870 0.00003 -0.00010 0.00008 -0.00002 2.63868 R21 1.91704 -0.00000 -0.00002 0.00001 -0.00000 1.91704 R22 1.91965 -0.00000 -0.00002 0.00001 -0.00001 1.91965 R23 1.91540 0.00000 0.00001 0.00000 0.00002 1.91542 R24 1.91175 0.00000 0.00001 0.00001 0.00002 1.91177 R25 1.84475 -0.00002 0.00003 -0.00001 0.00002 1.84477 A1 1.90585 0.00006 -0.00036 0.00003 -0.00032 1.90553 A2 1.91471 -0.00000 -0.00040 0.00001 -0.00039 1.91432 A3 1.88393 -0.00002 -0.00056 0.00001 -0.00055 1.88338 A4 1.86762 0.00007 -0.00106 0.00002 -0.00104 1.86659 A5 1.91900 0.00007 0.00027 -0.00001 0.00025 1.91925 A6 1.97696 -0.00002 -0.00026 -0.00007 -0.00032 1.97664 A7 2.00499 -0.00019 0.00038 -0.00001 0.00037 2.00536 A8 1.81752 0.00004 0.00025 0.00008 0.00034 1.81786 A9 1.87830 0.00002 0.00040 -0.00001 0.00039 1.87869 A10 2.17015 0.00009 -0.00082 0.00003 -0.00080 2.16935 A11 1.98224 -0.00019 0.00068 0.00004 0.00072 1.98295 A12 2.12991 0.00010 0.00024 -0.00007 0.00016 2.13007 A13 2.01880 -0.00015 -0.00077 -0.00004 -0.00081 2.01798 A14 1.85060 0.00004 0.00055 0.00004 0.00059 1.85118 A15 1.90161 0.00006 0.00006 0.00004 0.00009 1.90170 A16 1.90182 0.00007 0.00005 -0.00003 0.00002 1.90184 A17 1.93627 0.00001 -0.00004 0.00001 -0.00003 1.93624 A18 1.84499 -0.00002 0.00028 -0.00001 0.00027 1.84526 A19 1.96301 0.00001 0.00016 -0.00001 0.00015 1.96316 A20 1.91774 -0.00000 0.00007 0.00000 0.00007 1.91781 A21 1.93567 -0.00001 -0.00015 -0.00003 -0.00018 1.93550 A22 1.88972 0.00001 0.00002 0.00001 0.00003 1.88975 A23 1.89406 -0.00000 -0.00015 0.00002 -0.00013 1.89393 A24 1.86017 -0.00000 0.00005 0.00001 0.00005 1.86022 A25 1.92508 -0.00000 -0.00003 0.00002 -0.00001 1.92507 A26 1.89817 0.00000 -0.00004 0.00001 -0.00002 1.89815 A27 1.89604 -0.00001 -0.00002 -0.00001 -0.00002 1.89602 A28 1.93449 -0.00000 0.00012 -0.00005 0.00007 1.93455 A29 1.95702 0.00001 -0.00009 0.00004 -0.00004 1.95698 A30 1.85063 0.00000 0.00004 -0.00002 0.00003 1.85066 A31 2.07783 0.00003 -0.00005 -0.00003 -0.00008 2.07775 A32 2.09504 -0.00001 -0.00001 -0.00001 -0.00002 2.09501 A33 2.22908 0.00001 -0.00006 0.00001 -0.00006 2.22903 A34 1.95906 -0.00000 0.00007 0.00001 0.00008 1.95914 A35 1.91790 0.00000 -0.00006 0.00005 -0.00001 1.91789 A36 1.97821 -0.00000 -0.00001 -0.00000 -0.00002 1.97819 A37 1.94053 -0.00000 -0.00004 0.00000 -0.00005 1.94048 A38 1.99371 -0.00000 -0.00001 -0.00002 -0.00000 1.99370 A39 2.00320 0.00000 -0.00006 -0.00001 -0.00005 2.00315 A40 1.95754 -0.00000 0.00000 -0.00009 -0.00006 1.95748 A41 1.84736 0.00000 0.00005 -0.00000 0.00005 1.84741 D1 -0.65797 -0.00008 -0.00696 0.00006 -0.00690 -0.66487 D2 -2.84630 0.00007 -0.00690 0.00006 -0.00684 -2.85314 D3 1.33481 0.00001 -0.00742 0.00013 -0.00729 1.32751 D4 -2.71938 -0.00009 -0.00584 0.00002 -0.00582 -2.72520 D5 1.37547 0.00006 -0.00578 0.00002 -0.00576 1.36971 D6 -0.72661 -0.00000 -0.00630 0.00009 -0.00621 -0.73282 D7 0.38908 -0.00001 0.01614 -0.00004 0.01610 0.40517 D8 -2.79726 0.00008 0.01819 -0.00001 0.01817 -2.77909 D9 2.52455 -0.00000 0.01593 -0.00004 0.01589 2.54044 D10 -0.66179 0.00009 0.01797 -0.00002 0.01796 -0.64383 D11 -1.70890 -0.00004 0.01679 -0.00001 0.01679 -1.69211 D12 1.38795 0.00004 0.01884 0.00001 0.01885 1.40681 D13 -2.74999 -0.00006 -0.00387 0.00003 -0.00384 -2.75383 D14 -0.64019 -0.00003 -0.00388 -0.00001 -0.00390 -0.64408 D15 1.33837 -0.00001 -0.00326 0.00001 -0.00325 1.33512 D16 1.42569 -0.00006 -0.00295 0.00002 -0.00294 1.42275 D17 -2.74770 -0.00003 -0.00297 -0.00003 -0.00299 -2.75069 D18 -0.76913 -0.00002 -0.00234 -0.00000 -0.00235 -0.77148 D19 -0.58930 -0.00002 -0.00377 -0.00007 -0.00383 -0.59313 D20 1.52051 0.00001 -0.00378 -0.00011 -0.00389 1.51662 D21 -2.78412 0.00003 -0.00316 -0.00008 -0.00324 -2.78736 D22 -3.09584 -0.00008 -0.00200 -0.00006 -0.00206 -3.09790 D23 0.00218 0.00001 -0.00004 -0.00003 -0.00008 0.00210 D24 3.07807 0.00002 0.00205 0.00027 0.00232 3.08038 D25 0.97166 0.00001 0.00187 0.00026 0.00213 0.97379 D26 -1.08043 0.00002 0.00187 0.00026 0.00213 -1.07830 D27 0.99615 0.00001 0.00182 0.00027 0.00209 0.99823 D28 -1.11026 0.00000 0.00164 0.00027 0.00190 -1.10836 D29 3.12083 0.00001 0.00163 0.00027 0.00190 3.12273 D30 -1.02811 -0.00001 0.00147 0.00030 0.00177 -1.02634 D31 -3.13452 -0.00002 0.00129 0.00030 0.00159 -3.13293 D32 1.09658 -0.00001 0.00128 0.00030 0.00158 1.09816 D33 -3.13235 -0.00001 0.00042 -0.00014 0.00028 -3.13207 D34 1.02595 -0.00000 0.00031 -0.00009 0.00022 1.02617 D35 -0.98088 -0.00000 0.00029 -0.00008 0.00021 -0.98067 D36 -1.00991 0.00000 0.00062 -0.00014 0.00049 -1.00943 D37 -3.13480 0.00000 0.00052 -0.00009 0.00042 -3.13437 D38 1.14156 0.00000 0.00049 -0.00008 0.00041 1.14197 D39 1.00266 0.00000 0.00061 -0.00012 0.00050 1.00315 D40 -1.12222 0.00000 0.00050 -0.00007 0.00043 -1.12179 D41 -3.12905 0.00000 0.00048 -0.00006 0.00042 -3.12863 D42 2.92065 -0.00000 0.00108 0.00009 0.00116 2.92182 D43 -1.25930 0.00000 0.00109 0.00008 0.00117 -1.25813 D44 0.80511 0.00001 0.00117 0.00005 0.00123 0.80633 D45 -3.01875 0.00000 -0.00016 0.00000 -0.00016 -3.01891 D46 0.12549 0.00001 -0.00012 -0.00004 -0.00016 0.12532 D47 -0.15127 -0.00001 -0.00038 -0.00024 -0.00062 -0.15189 D48 -2.33426 -0.00000 -0.00025 -0.00028 -0.00053 -2.33479 D49 2.98805 -0.00001 -0.00041 -0.00021 -0.00062 2.98744 D50 0.80507 -0.00001 -0.00027 -0.00025 -0.00053 0.80454 D51 -2.53986 -0.00001 -0.00055 -0.00023 -0.00078 -2.54063 D52 -0.24389 -0.00002 -0.00050 -0.00040 -0.00091 -0.24480 D53 0.60421 -0.00001 -0.00052 -0.00027 -0.00078 0.60343 D54 2.90018 -0.00001 -0.00047 -0.00044 -0.00092 2.89926 Item Value Threshold Converged? Maximum Force 0.000192 0.002500 YES RMS Force 0.000044 0.001667 YES Maximum Displacement 0.028203 0.010000 NO RMS Displacement 0.006207 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463917 0.000000 3 C 2.403200 1.526325 0.000000 4 O 2.708640 2.426299 1.212884 0.000000 5 C 2.464395 1.544665 2.588609 3.669145 0.000000 6 C 3.827782 2.604206 3.374037 4.578091 1.532511 7 C 4.973940 3.955262 4.741360 5.932875 2.547915 8 N 6.212422 5.053123 5.709123 6.921342 3.820753 9 C 7.276205 6.214040 6.932074 8.141852 4.885377 10 N 8.473630 7.336883 7.992402 9.202485 6.116399 11 N 7.626885 6.758235 7.571418 8.754031 5.291622 12 O 3.600630 2.410790 1.352266 2.245025 2.847946 13 H 1.018071 2.039301 2.424645 2.262731 3.334433 14 H 1.017185 2.044699 3.267372 3.616550 2.813702 15 H 2.157840 1.109433 2.094938 2.928781 2.157660 16 H 2.490080 2.129064 3.455707 4.405617 1.098864 17 H 2.840470 2.165973 2.721139 3.698805 1.097299 18 H 4.016661 2.831325 3.775411 4.928699 2.168478 19 H 4.279853 2.889454 3.148587 4.345494 2.177206 20 H 5.183021 4.241056 4.815187 5.955254 2.771494 21 H 4.950831 4.190490 5.240393 6.385967 2.750616 22 H 8.449912 7.211545 7.750984 8.944576 6.136783 23 H 9.265452 8.135477 8.720562 9.924892 6.856244 24 H 8.381740 7.566852 8.465020 9.649666 6.121229 25 H 6.941157 6.209065 7.099264 8.247474 4.697784 26 H 4.255562 3.230500 1.871537 2.264142 3.788913 6 7 8 9 10 6 C 0.000000 7 C 1.532184 0.000000 8 N 2.450231 1.453056 0.000000 9 C 3.639778 2.357138 1.280075 0.000000 10 N 4.746356 3.656131 2.323759 1.401772 0.000000 11 N 4.347552 2.848411 2.403145 1.396329 2.323149 12 O 3.082470 4.339281 5.085701 6.317767 7.282400 13 H 4.613205 5.864509 7.046887 8.161731 9.320950 14 H 4.052485 5.112967 6.317794 7.312896 8.482613 15 H 2.659737 4.123877 4.993531 6.183118 7.167409 16 H 2.156575 2.760144 4.098961 4.990909 6.262949 17 H 2.180493 2.802549 4.144967 5.124857 6.422293 18 H 1.099102 2.147495 2.664750 3.813415 4.736160 19 H 1.093648 2.146590 2.663509 3.924155 4.880259 20 H 2.157553 1.104267 2.114839 2.774010 4.107900 21 H 2.159161 1.108580 2.133958 2.631853 3.954845 22 H 4.662472 3.846594 2.397639 1.990361 1.014451 23 H 5.532313 4.338147 3.083189 2.031079 1.015834 24 H 5.182175 3.726662 3.187424 2.034414 2.460275 25 H 4.005735 2.502134 2.615591 2.038869 3.219957 26 H 4.029042 5.226686 5.896879 7.113782 8.022537 11 12 13 14 15 11 N 0.000000 12 O 7.071079 0.000000 13 H 8.578969 3.763394 0.000000 14 H 7.625184 4.403291 1.645616 0.000000 15 H 6.887219 2.780245 2.548084 2.354325 0.000000 16 H 5.195349 3.913616 3.491369 2.482293 2.624117 17 H 5.372898 2.839114 3.641544 3.401970 3.042831 18 H 4.657922 3.630813 4.754705 4.027224 2.454241 19 H 4.802979 2.448184 4.907413 4.685466 2.922824 20 H 2.956756 4.323460 6.057401 5.473653 4.651823 21 H 2.723402 5.087297 5.919191 4.902776 4.364909 22 H 3.192954 6.959975 9.227828 8.500473 6.944897 23 H 2.512218 7.940650 10.122493 9.318900 8.041739 24 H 1.013596 8.009800 9.350567 8.288109 7.632059 25 H 1.011663 6.736727 7.919594 6.925709 6.445801 26 H 7.885951 0.976212 4.228423 5.124961 3.582954 16 17 18 19 20 16 H 0.000000 17 H 1.750762 0.000000 18 H 2.512600 3.085426 0.000000 19 H 3.073151 2.549267 1.757902 0.000000 20 H 3.083305 2.573169 3.057195 2.494099 0.000000 21 H 2.501673 3.091350 2.501713 3.057261 1.767668 22 H 6.417785 6.504550 4.566469 4.619684 4.370154 23 H 7.018616 7.040163 5.640529 5.602814 4.582109 24 H 5.914952 6.270396 5.354102 5.694548 3.935827 25 H 4.481293 4.719711 4.411502 4.610079 2.507503 26 H 4.842346 3.659228 4.565823 3.299133 5.123594 21 22 23 24 25 21 H 0.000000 22 H 4.335064 0.000000 23 H 4.647126 1.675030 0.000000 24 H 3.432195 3.449099 2.522124 0.000000 25 H 2.119625 4.001761 3.507346 1.680552 0.000000 26 H 6.018858 7.646082 8.633152 8.843159 7.582449 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.324703 1.708240 0.273120 2 6 0 2.452369 0.546857 0.455540 3 6 0 3.200894 -0.663018 -0.097257 4 8 0 4.406751 -0.727297 -0.210682 5 6 0 1.076710 0.813218 -0.194538 6 6 0 -0.084292 -0.031295 0.341617 7 6 0 -1.426931 0.350112 -0.290393 8 7 0 -2.493749 -0.468829 0.259704 9 6 0 -3.709836 -0.136485 0.037731 10 7 0 -4.752339 -0.821726 0.676948 11 7 0 -4.179221 0.872924 -0.805185 12 8 0 2.394389 -1.702323 -0.410333 13 1 0 4.288833 1.433490 0.450414 14 1 0 3.077096 2.431467 0.944164 15 1 0 2.277192 0.293763 1.521419 16 1 0 0.857303 1.875318 -0.017604 17 1 0 1.169819 0.706022 -1.282612 18 1 0 -0.167341 0.095673 1.430197 19 1 0 0.093162 -1.095760 0.164162 20 1 0 -1.354635 0.218194 -1.384366 21 1 0 -1.602484 1.431881 -0.123342 22 1 0 -4.385265 -1.633464 1.162179 23 1 0 -5.508458 -1.079936 0.049628 24 1 0 -5.015686 1.338062 -0.471494 25 1 0 -3.474306 1.530036 -1.113016 26 1 0 2.986421 -2.418385 -0.709905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4600539 0.2841264 0.2650792 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.5084720666 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.519519225 A.U. after 10 cycles Convg = 0.7794D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000036378 RMS 0.000007044 Step number 31 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.44D-01 RLast= 4.70D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00103 0.00165 0.00219 0.00234 0.00482 Eigenvalues --- 0.00788 0.01038 0.01606 0.02868 0.03255 Eigenvalues --- 0.03378 0.03411 0.03488 0.03918 0.04017 Eigenvalues --- 0.04334 0.04701 0.04724 0.04794 0.04935 Eigenvalues --- 0.05043 0.05448 0.06013 0.07138 0.08269 Eigenvalues --- 0.08821 0.11424 0.12211 0.12723 0.13816 Eigenvalues --- 0.15747 0.15912 0.15987 0.16052 0.16249 Eigenvalues --- 0.16808 0.17245 0.18221 0.19838 0.21905 Eigenvalues --- 0.22079 0.22661 0.24131 0.24815 0.25913 Eigenvalues --- 0.27270 0.27576 0.27971 0.30026 0.30189 Eigenvalues --- 0.34121 0.34267 0.34373 0.34378 0.34428 Eigenvalues --- 0.34487 0.34809 0.36704 0.39404 0.43606 Eigenvalues --- 0.43967 0.44205 0.50213 0.59465 0.60997 Eigenvalues --- 0.61162 0.62990 0.65121 0.69769 0.76630 Eigenvalues --- 0.77362 0.984811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.61880 -0.36263 -0.43277 0.01227 0.18343 DIIS coeff's: -0.09518 -0.03359 0.10322 -0.08283 -0.00750 DIIS coeff's: 0.09720 0.06920 -0.25721 0.06715 0.14850 DIIS coeff's: -0.00872 -0.03893 0.02005 -0.00046 Cosine: 0.621 > 0.500 Length: 9.177 GDIIS step was calculated using 19 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.00707170 RMS(Int)= 0.00004927 Iteration 2 RMS(Cart)= 0.00006606 RMS(Int)= 0.00000598 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000598 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76640 -0.00001 0.00058 -0.00002 0.00055 2.76696 R2 1.92388 -0.00000 0.00007 -0.00000 0.00007 1.92394 R3 1.92220 -0.00000 0.00010 -0.00000 0.00010 1.92230 R4 2.88434 -0.00001 0.00020 -0.00001 0.00019 2.88453 R5 2.91899 0.00000 -0.00065 0.00003 -0.00063 2.91837 R6 2.09652 -0.00000 -0.00018 -0.00001 -0.00019 2.09633 R7 2.29202 0.00001 -0.00000 0.00000 -0.00000 2.29202 R8 2.55541 -0.00002 -0.00016 0.00001 -0.00016 2.55526 R9 2.89603 0.00000 0.00004 0.00001 0.00005 2.89607 R10 2.07655 -0.00000 0.00008 -0.00001 0.00007 2.07663 R11 2.07360 0.00000 -0.00007 -0.00001 -0.00008 2.07352 R12 2.89541 0.00000 -0.00004 0.00001 -0.00003 2.89538 R13 2.07700 -0.00000 -0.00003 0.00000 -0.00003 2.07697 R14 2.06670 0.00000 0.00010 -0.00000 0.00010 2.06679 R15 2.74588 0.00000 0.00002 -0.00001 0.00002 2.74589 R16 2.08676 -0.00000 -0.00003 -0.00000 -0.00003 2.08673 R17 2.09491 -0.00000 -0.00002 -0.00000 -0.00002 2.09489 R18 2.41899 0.00000 -0.00004 0.00002 -0.00002 2.41897 R19 2.64897 -0.00000 0.00005 -0.00002 0.00003 2.64899 R20 2.63868 0.00004 0.00005 0.00002 0.00007 2.63875 R21 1.91704 -0.00000 -0.00001 0.00001 -0.00000 1.91703 R22 1.91965 0.00000 -0.00001 0.00002 0.00000 1.91965 R23 1.91542 -0.00000 -0.00000 0.00001 0.00001 1.91542 R24 1.91177 -0.00000 -0.00000 0.00001 0.00001 1.91178 R25 1.84477 -0.00001 0.00002 -0.00000 0.00001 1.84479 A1 1.90553 0.00001 -0.00030 -0.00002 -0.00031 1.90522 A2 1.91432 -0.00000 -0.00042 0.00003 -0.00039 1.91394 A3 1.88338 -0.00000 -0.00059 0.00002 -0.00055 1.88283 A4 1.86659 0.00001 -0.00110 0.00001 -0.00110 1.86549 A5 1.91925 -0.00000 0.00025 0.00001 0.00025 1.91951 A6 1.97664 0.00000 -0.00029 0.00002 -0.00027 1.97637 A7 2.00536 -0.00001 0.00047 0.00001 0.00049 2.00585 A8 1.81786 -0.00000 0.00022 -0.00003 0.00021 1.81807 A9 1.87869 -0.00000 0.00041 -0.00002 0.00040 1.87909 A10 2.16935 0.00003 -0.00082 0.00000 -0.00081 2.16854 A11 1.98295 -0.00003 0.00068 -0.00001 0.00067 1.98363 A12 2.13007 0.00001 0.00020 0.00001 0.00021 2.13028 A13 2.01798 -0.00001 -0.00083 -0.00002 -0.00085 2.01713 A14 1.85118 0.00000 0.00062 -0.00003 0.00059 1.85177 A15 1.90170 0.00000 0.00006 -0.00000 0.00006 1.90176 A16 1.90184 0.00001 0.00002 0.00003 0.00004 1.90189 A17 1.93624 0.00000 -0.00003 0.00001 -0.00001 1.93623 A18 1.84526 -0.00000 0.00029 0.00001 0.00030 1.84556 A19 1.96316 -0.00000 0.00013 0.00001 0.00015 1.96331 A20 1.91781 -0.00000 0.00010 -0.00002 0.00009 1.91789 A21 1.93550 -0.00000 -0.00022 0.00000 -0.00021 1.93528 A22 1.88975 0.00000 0.00005 0.00001 0.00006 1.88981 A23 1.89393 0.00000 -0.00013 -0.00001 -0.00014 1.89379 A24 1.86022 -0.00000 0.00006 0.00000 0.00007 1.86029 A25 1.92507 0.00000 -0.00001 0.00002 0.00001 1.92507 A26 1.89815 -0.00000 -0.00003 -0.00001 -0.00004 1.89811 A27 1.89602 -0.00000 -0.00001 0.00001 0.00000 1.89602 A28 1.93455 -0.00000 0.00003 -0.00001 0.00003 1.93458 A29 1.95698 -0.00000 -0.00004 -0.00001 -0.00005 1.95693 A30 1.85066 0.00000 0.00005 0.00000 0.00006 1.85072 A31 2.07775 0.00002 0.00001 0.00002 0.00003 2.07777 A32 2.09501 -0.00000 -0.00001 0.00001 -0.00000 2.09501 A33 2.22903 0.00000 -0.00003 -0.00002 -0.00004 2.22898 A34 1.95914 -0.00000 0.00004 0.00000 0.00004 1.95919 A35 1.91789 -0.00000 -0.00003 -0.00001 -0.00003 1.91786 A36 1.97819 -0.00000 -0.00007 0.00004 -0.00002 1.97816 A37 1.94048 -0.00000 -0.00011 0.00002 -0.00008 1.94040 A38 1.99370 -0.00000 -0.00013 -0.00003 -0.00017 1.99353 A39 2.00315 -0.00000 -0.00012 -0.00000 -0.00014 2.00300 A40 1.95748 -0.00000 -0.00012 -0.00005 -0.00019 1.95729 A41 1.84741 -0.00000 0.00004 -0.00003 0.00001 1.84742 D1 -0.66487 -0.00000 -0.00799 0.00002 -0.00797 -0.67284 D2 -2.85314 0.00000 -0.00800 -0.00001 -0.00801 -2.86115 D3 1.32751 0.00000 -0.00851 -0.00001 -0.00852 1.31899 D4 -2.72520 -0.00001 -0.00688 -0.00002 -0.00690 -2.73210 D5 1.36971 -0.00000 -0.00690 -0.00005 -0.00694 1.36278 D6 -0.73282 -0.00000 -0.00741 -0.00004 -0.00745 -0.74027 D7 0.40517 0.00001 0.01894 -0.00003 0.01890 0.42408 D8 -2.77909 0.00001 0.02099 -0.00003 0.02096 -2.75813 D9 2.54044 0.00001 0.01873 0.00000 0.01873 2.55918 D10 -0.64383 0.00001 0.02078 0.00000 0.02079 -0.62303 D11 -1.69211 -0.00000 0.01966 -0.00003 0.01962 -1.67249 D12 1.40681 -0.00000 0.02171 -0.00003 0.02168 1.42849 D13 -2.75383 -0.00000 -0.00479 0.00004 -0.00474 -2.75858 D14 -0.64408 -0.00000 -0.00484 0.00005 -0.00479 -0.64887 D15 1.33512 0.00000 -0.00416 0.00004 -0.00412 1.33100 D16 1.42275 -0.00001 -0.00386 0.00002 -0.00385 1.41890 D17 -2.75069 -0.00001 -0.00391 0.00002 -0.00389 -2.75458 D18 -0.77148 -0.00001 -0.00323 0.00002 -0.00322 -0.77470 D19 -0.59313 0.00000 -0.00472 0.00006 -0.00466 -0.59779 D20 1.51662 0.00000 -0.00477 0.00006 -0.00470 1.51192 D21 -2.78736 0.00000 -0.00410 0.00006 -0.00404 -2.79139 D22 -3.09790 -0.00000 -0.00192 -0.00009 -0.00199 -3.09989 D23 0.00210 -0.00000 0.00010 -0.00009 -0.00002 0.00208 D24 3.08038 0.00000 0.00256 0.00001 0.00256 3.08294 D25 0.97379 0.00000 0.00233 0.00000 0.00233 0.97612 D26 -1.07830 0.00000 0.00232 0.00001 0.00233 -1.07598 D27 0.99823 0.00000 0.00229 0.00004 0.00233 1.00057 D28 -1.10836 0.00000 0.00207 0.00003 0.00210 -1.10626 D29 3.12273 0.00000 0.00206 0.00004 0.00210 3.12483 D30 -1.02634 0.00000 0.00195 -0.00000 0.00195 -1.02439 D31 -3.13293 -0.00000 0.00172 -0.00001 0.00172 -3.13121 D32 1.09816 0.00000 0.00171 0.00000 0.00171 1.09988 D33 -3.13207 -0.00000 0.00010 0.00015 0.00024 -3.13183 D34 1.02617 0.00000 0.00008 0.00015 0.00023 1.02640 D35 -0.98067 -0.00000 0.00003 0.00015 0.00019 -0.98048 D36 -1.00943 -0.00000 0.00035 0.00014 0.00049 -1.00894 D37 -3.13437 0.00000 0.00033 0.00014 0.00047 -3.13390 D38 1.14197 -0.00000 0.00028 0.00015 0.00043 1.14240 D39 1.00315 -0.00000 0.00038 0.00014 0.00052 1.00367 D40 -1.12179 0.00000 0.00036 0.00015 0.00051 -1.12128 D41 -3.12863 0.00000 0.00031 0.00015 0.00046 -3.12817 D42 2.92182 -0.00000 0.00098 -0.00002 0.00097 2.92278 D43 -1.25813 -0.00000 0.00096 -0.00003 0.00093 -1.25719 D44 0.80633 -0.00000 0.00103 -0.00003 0.00099 0.80733 D45 -3.01891 -0.00000 -0.00014 -0.00005 -0.00018 -3.01910 D46 0.12532 0.00000 0.00002 -0.00005 -0.00003 0.12530 D47 -0.15189 -0.00000 -0.00027 -0.00000 -0.00028 -0.15217 D48 -2.33479 0.00000 -0.00009 -0.00005 -0.00013 -2.33493 D49 2.98744 -0.00001 -0.00041 -0.00000 -0.00041 2.98703 D50 0.80454 -0.00000 -0.00023 -0.00005 -0.00027 0.80427 D51 -2.54063 -0.00001 -0.00056 -0.00011 -0.00068 -2.54131 D52 -0.24480 -0.00002 -0.00108 -0.00021 -0.00128 -0.24609 D53 0.60343 -0.00000 -0.00041 -0.00012 -0.00053 0.60290 D54 2.89926 -0.00001 -0.00093 -0.00021 -0.00114 2.89812 Item Value Threshold Converged? Maximum Force 0.000036 0.002500 YES RMS Force 0.000007 0.001667 YES Maximum Displacement 0.031902 0.010000 NO RMS Displacement 0.007061 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464210 0.000000 3 C 2.402541 1.526429 0.000000 4 O 2.710561 2.425881 1.212883 0.000000 5 C 2.464576 1.544334 2.588820 3.672964 0.000000 6 C 3.828435 2.603246 3.371349 4.575554 1.532535 7 C 4.975451 3.954679 4.738720 5.932921 2.548047 8 N 6.213863 5.052237 5.705340 6.917735 3.820855 9 C 7.278462 6.213548 6.928464 8.139330 4.885569 10 N 8.475967 7.336329 7.988309 9.197650 6.116610 11 N 7.629785 6.758169 7.568489 8.754744 5.291858 12 O 3.596787 2.411339 1.352183 2.245083 2.841721 13 H 1.018107 2.039370 2.426219 2.265698 3.335336 14 H 1.017236 2.044729 3.267977 3.618214 2.810349 15 H 2.157831 1.109331 2.095121 2.921313 2.157601 16 H 2.492505 2.129256 3.456823 4.411035 1.098903 17 H 2.838638 2.165694 2.722681 3.708504 1.097258 18 H 4.019126 2.831265 3.773279 4.923184 2.168549 19 H 4.278286 2.887194 3.143612 4.339497 2.177112 20 H 5.183217 4.240025 4.812306 5.957869 2.771716 21 H 4.954138 4.190869 5.239189 6.388237 2.750689 22 H 8.451597 7.210613 7.746324 8.937400 6.136920 23 H 9.267284 8.134577 8.715942 9.920443 6.856350 24 H 8.385999 7.567620 8.462799 9.650715 6.121900 25 H 6.944296 6.209299 7.097296 8.250590 4.698074 26 H 4.252142 3.230938 1.871478 2.264285 3.784521 6 7 8 9 10 6 C 0.000000 7 C 1.532167 0.000000 8 N 2.450229 1.453064 0.000000 9 C 3.639865 2.357154 1.280065 0.000000 10 N 4.746489 3.656165 2.323761 1.401786 0.000000 11 N 4.347654 2.848405 2.403142 1.396366 2.323225 12 O 3.078425 4.329962 5.079053 6.309450 7.276339 13 H 4.612816 5.865496 7.046936 8.162685 9.321387 14 H 4.052076 5.112392 6.318418 7.314075 8.484680 15 H 2.660232 4.124487 4.994181 6.184114 7.168502 16 H 2.156657 2.761415 4.099775 4.992236 6.264012 17 H 2.180475 2.801831 4.144599 5.124085 6.421730 18 H 1.099085 2.147511 2.664573 3.813663 4.736384 19 H 1.093699 2.146508 2.663632 3.924114 4.880370 20 H 2.157494 1.104250 2.114853 2.773674 4.107638 21 H 2.159137 1.108567 2.133921 2.632141 3.955071 22 H 4.662549 3.846610 2.397634 1.990352 1.014451 23 H 5.532299 4.338150 3.083211 2.031077 1.015835 24 H 5.182673 3.726876 3.187450 2.034338 2.460063 25 H 4.005842 2.502168 2.615558 2.038815 3.219871 26 H 4.024844 5.217803 5.889263 7.104479 8.014722 11 12 13 14 15 11 N 0.000000 12 O 7.059432 0.000000 13 H 8.581291 3.763979 0.000000 14 H 7.625995 4.402728 1.645357 0.000000 15 H 6.888414 2.791203 2.544676 2.356058 0.000000 16 H 5.197377 3.908123 3.493470 2.478624 2.622556 17 H 5.371537 2.826614 3.643239 3.395633 3.043217 18 H 4.658508 3.633585 4.754363 4.029960 2.455264 19 H 4.802676 2.443845 4.905102 4.684083 2.922993 20 H 2.956039 4.308652 6.058463 5.471018 4.652129 21 H 2.724033 5.078823 5.921741 4.903131 4.365761 22 H 3.192984 6.956253 9.227227 8.502591 6.945776 23 H 2.512187 7.932253 10.122808 9.320247 8.042581 24 H 1.013599 7.999534 9.353918 8.290456 7.633999 25 H 1.011668 6.724300 7.922642 6.925834 6.446884 26 H 7.873957 0.976220 4.229524 5.124861 3.591243 16 17 18 19 20 16 H 0.000000 17 H 1.750961 0.000000 18 H 2.511938 3.085426 0.000000 19 H 3.073178 2.549730 1.757972 0.000000 20 H 3.085341 2.572528 3.057160 2.493746 0.000000 21 H 2.503001 3.089995 2.501903 3.057206 1.767682 22 H 6.418440 6.504300 4.566450 4.619877 4.370000 23 H 7.019910 7.039440 5.640633 5.602619 4.581769 24 H 5.917357 6.269255 5.355234 5.694595 3.935232 25 H 4.483473 4.718323 4.411949 4.609890 2.507146 26 H 4.838505 3.650665 4.566749 3.293912 5.110138 21 22 23 24 25 21 H 0.000000 22 H 4.335166 0.000000 23 H 4.647446 1.674985 0.000000 24 H 3.433121 3.448930 2.521583 0.000000 25 H 2.120084 4.001682 3.507363 1.680452 0.000000 26 H 6.011038 7.640092 8.622998 8.832306 7.570384 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.328816 1.706542 0.265658 2 6 0 2.452977 0.548421 0.454263 3 6 0 3.198271 -0.665185 -0.094990 4 8 0 4.405037 -0.738769 -0.191879 5 6 0 1.077346 0.815944 -0.194613 6 6 0 -0.083197 -0.028119 0.343309 7 6 0 -1.426126 0.350990 -0.289427 8 7 0 -2.492402 -0.467279 0.262737 9 6 0 -3.708712 -0.136810 0.039250 10 7 0 -4.750825 -0.821253 0.679984 11 7 0 -4.178688 0.869603 -0.806972 12 8 0 2.387472 -1.694979 -0.427451 13 1 0 4.291431 1.431087 0.450152 14 1 0 3.079869 2.435678 0.929853 15 1 0 2.279225 0.300258 1.521427 16 1 0 0.858439 1.878209 -0.017806 17 1 0 1.169303 0.708020 -1.282672 18 1 0 -0.166282 0.100875 1.431631 19 1 0 0.094991 -1.092838 0.167806 20 1 0 -1.353841 0.216525 -1.383073 21 1 0 -1.602326 1.433022 -0.124865 22 1 0 -4.383164 -1.631350 1.167507 23 1 0 -5.506443 -1.081926 0.053077 24 1 0 -5.016099 1.334442 -0.475231 25 1 0 -3.474380 1.527055 -1.115484 26 1 0 2.977535 -2.413814 -0.724280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4605987 0.2842679 0.2652590 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.6024914181 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) 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) = -606.519517407 A.U. after 10 cycles Convg = 0.9110D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000201388 RMS 0.000043770 Step number 32 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.01D+00 RLast= 5.49D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00098 0.00158 0.00209 0.00234 0.00477 Eigenvalues --- 0.00784 0.01009 0.01605 0.02726 0.03234 Eigenvalues --- 0.03379 0.03412 0.03486 0.03892 0.04018 Eigenvalues --- 0.04339 0.04702 0.04727 0.04822 0.04936 Eigenvalues --- 0.05045 0.05444 0.06004 0.07149 0.08268 Eigenvalues --- 0.08802 0.11415 0.12209 0.12715 0.13812 Eigenvalues --- 0.15734 0.15890 0.15977 0.16053 0.16248 Eigenvalues --- 0.16758 0.17238 0.18240 0.19858 0.21886 Eigenvalues --- 0.22105 0.22763 0.24097 0.24813 0.25940 Eigenvalues --- 0.27254 0.27607 0.27971 0.30203 0.30228 Eigenvalues --- 0.34142 0.34253 0.34373 0.34376 0.34434 Eigenvalues --- 0.34506 0.34823 0.36640 0.39533 0.43674 Eigenvalues --- 0.43970 0.44279 0.50630 0.58806 0.60976 Eigenvalues --- 0.61161 0.62678 0.65061 0.68965 0.76660 Eigenvalues --- 0.77434 0.984371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.11335 -0.19468 0.23620 -0.04701 -0.20672 DIIS coeff's: 0.10511 -0.00666 -0.03359 0.02045 0.00968 DIIS coeff's: -0.00973 -0.07029 0.16659 -0.12541 -0.05077 DIIS coeff's: 0.11211 -0.01241 -0.00832 0.00089 0.00122 Cosine: 0.840 > 0.500 Length: 0.740 GDIIS step was calculated using 20 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00349338 RMS(Int)= 0.00001248 Iteration 2 RMS(Cart)= 0.00001708 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76696 -0.00008 -0.00034 -0.00001 -0.00035 2.76660 R2 1.92394 -0.00000 -0.00003 -0.00000 -0.00004 1.92391 R3 1.92230 -0.00000 -0.00005 -0.00000 -0.00005 1.92224 R4 2.88453 0.00010 -0.00009 -0.00001 -0.00011 2.88443 R5 2.91837 0.00002 0.00030 0.00003 0.00033 2.91870 R6 2.09633 0.00008 0.00013 0.00001 0.00014 2.09647 R7 2.29202 0.00001 0.00001 -0.00000 0.00001 2.29203 R8 2.55526 -0.00002 0.00003 0.00002 0.00005 2.55530 R9 2.89607 0.00003 -0.00002 -0.00000 -0.00002 2.89606 R10 2.07663 0.00000 -0.00004 -0.00000 -0.00004 2.07658 R11 2.07352 -0.00001 0.00004 0.00000 0.00004 2.07356 R12 2.89538 0.00000 0.00002 -0.00001 0.00000 2.89538 R13 2.07697 0.00001 0.00002 -0.00000 0.00002 2.07699 R14 2.06679 -0.00006 -0.00006 -0.00000 -0.00006 2.06674 R15 2.74589 0.00000 0.00001 -0.00001 -0.00000 2.74589 R16 2.08673 0.00000 0.00001 0.00000 0.00001 2.08674 R17 2.09489 0.00001 -0.00000 0.00000 0.00000 2.09489 R18 2.41897 -0.00001 -0.00001 0.00000 -0.00001 2.41896 R19 2.64899 -0.00001 0.00002 -0.00002 -0.00000 2.64899 R20 2.63875 0.00003 0.00005 0.00000 0.00005 2.63880 R21 1.91703 0.00000 0.00000 0.00000 0.00000 1.91704 R22 1.91965 0.00000 -0.00000 0.00001 0.00001 1.91966 R23 1.91542 0.00000 -0.00000 0.00001 0.00000 1.91543 R24 1.91178 0.00001 -0.00001 0.00001 0.00000 1.91178 R25 1.84479 0.00001 -0.00002 0.00000 -0.00002 1.84477 A1 1.90522 -0.00005 0.00018 0.00003 0.00020 1.90542 A2 1.91394 0.00001 0.00022 0.00001 0.00023 1.91417 A3 1.88283 0.00002 0.00031 0.00001 0.00032 1.88316 A4 1.86549 -0.00008 0.00061 -0.00001 0.00060 1.86609 A5 1.91951 -0.00006 -0.00013 0.00002 -0.00011 1.91939 A6 1.97637 0.00002 0.00016 0.00001 0.00018 1.97655 A7 2.00585 0.00020 -0.00015 -0.00000 -0.00015 2.00571 A8 1.81807 -0.00004 -0.00025 -0.00001 -0.00025 1.81782 A9 1.87909 -0.00003 -0.00026 -0.00001 -0.00026 1.87883 A10 2.16854 -0.00008 0.00046 -0.00000 0.00046 2.16900 A11 1.98363 0.00019 -0.00040 0.00001 -0.00039 1.98324 A12 2.13028 -0.00011 -0.00013 -0.00000 -0.00012 2.13016 A13 2.01713 0.00014 0.00044 -0.00000 0.00044 2.01757 A14 1.85177 -0.00003 -0.00030 -0.00000 -0.00031 1.85147 A15 1.90176 -0.00006 -0.00001 0.00001 0.00000 1.90176 A16 1.90189 -0.00008 -0.00004 0.00001 -0.00004 1.90185 A17 1.93623 -0.00001 0.00001 -0.00001 0.00001 1.93623 A18 1.84556 0.00002 -0.00017 -0.00000 -0.00017 1.84539 A19 1.96331 -0.00002 -0.00010 0.00000 -0.00010 1.96321 A20 1.91789 0.00000 -0.00006 0.00000 -0.00006 1.91783 A21 1.93528 0.00001 0.00009 0.00001 0.00010 1.93538 A22 1.88981 -0.00000 -0.00000 -0.00000 -0.00001 1.88980 A23 1.89379 0.00000 0.00009 -0.00001 0.00008 1.89387 A24 1.86029 0.00000 -0.00002 0.00000 -0.00001 1.86028 A25 1.92507 0.00001 0.00003 -0.00001 0.00001 1.92509 A26 1.89811 -0.00000 0.00003 -0.00001 0.00002 1.89813 A27 1.89602 0.00001 0.00002 -0.00002 0.00000 1.89602 A28 1.93458 -0.00000 -0.00007 0.00003 -0.00004 1.93455 A29 1.95693 -0.00000 0.00001 0.00000 0.00001 1.95694 A30 1.85072 -0.00000 -0.00002 0.00000 -0.00002 1.85070 A31 2.07777 -0.00002 0.00000 -0.00000 0.00000 2.07778 A32 2.09501 0.00001 0.00001 -0.00000 0.00000 2.09502 A33 2.22898 -0.00001 0.00000 -0.00000 0.00000 2.22898 A34 1.95919 0.00000 -0.00001 0.00000 -0.00000 1.95918 A35 1.91786 -0.00000 0.00001 -0.00002 -0.00000 1.91786 A36 1.97816 0.00000 -0.00003 0.00002 -0.00001 1.97816 A37 1.94040 -0.00000 -0.00002 0.00000 -0.00000 1.94040 A38 1.99353 0.00000 0.00003 -0.00001 0.00001 1.99354 A39 2.00300 -0.00000 0.00001 -0.00001 -0.00000 2.00300 A40 1.95729 0.00000 0.00002 -0.00002 -0.00001 1.95728 A41 1.84742 -0.00000 -0.00001 0.00000 -0.00000 1.84742 D1 -0.67284 0.00008 0.00401 -0.00003 0.00398 -0.66886 D2 -2.86115 -0.00008 0.00387 -0.00003 0.00384 -2.85731 D3 1.31899 -0.00001 0.00418 -0.00004 0.00413 1.32312 D4 -2.73210 0.00009 0.00340 -0.00007 0.00333 -2.72876 D5 1.36278 -0.00007 0.00326 -0.00007 0.00319 1.36597 D6 -0.74027 0.00000 0.00356 -0.00008 0.00348 -0.73678 D7 0.42408 0.00001 -0.00936 -0.00002 -0.00939 0.41469 D8 -2.75813 -0.00007 -0.01067 -0.00001 -0.01068 -2.76881 D9 2.55918 0.00000 -0.00917 -0.00001 -0.00918 2.54999 D10 -0.62303 -0.00008 -0.01048 0.00000 -0.01047 -0.63351 D11 -1.67249 0.00004 -0.00971 -0.00002 -0.00974 -1.68223 D12 1.42849 -0.00004 -0.01102 -0.00001 -0.01104 1.41745 D13 -2.75858 0.00006 0.00279 0.00001 0.00280 -2.75578 D14 -0.64887 0.00003 0.00279 0.00001 0.00280 -0.64607 D15 1.33100 0.00001 0.00244 0.00001 0.00245 1.33346 D16 1.41890 0.00007 0.00219 0.00002 0.00221 1.42111 D17 -2.75458 0.00004 0.00219 0.00002 0.00221 -2.75237 D18 -0.77470 0.00002 0.00184 0.00002 0.00186 -0.77284 D19 -0.59779 0.00003 0.00275 0.00003 0.00278 -0.59500 D20 1.51192 -0.00001 0.00275 0.00004 0.00279 1.51470 D21 -2.79139 -0.00002 0.00240 0.00004 0.00244 -2.78896 D22 -3.09989 0.00007 0.00132 -0.00001 0.00132 -3.09858 D23 0.00208 -0.00000 0.00008 -0.00000 0.00007 0.00216 D24 3.08294 -0.00002 -0.00092 -0.00006 -0.00097 3.08197 D25 0.97612 -0.00001 -0.00080 -0.00006 -0.00086 0.97526 D26 -1.07598 -0.00002 -0.00080 -0.00006 -0.00086 -1.07684 D27 1.00057 -0.00001 -0.00079 -0.00005 -0.00084 0.99973 D28 -1.10626 -0.00000 -0.00067 -0.00005 -0.00072 -1.10698 D29 3.12483 -0.00001 -0.00067 -0.00006 -0.00073 3.12410 D30 -1.02439 0.00001 -0.00057 -0.00005 -0.00062 -1.02500 D31 -3.13121 0.00002 -0.00045 -0.00005 -0.00050 -3.13171 D32 1.09988 0.00001 -0.00045 -0.00006 -0.00051 1.09937 D33 -3.13183 0.00000 -0.00014 0.00004 -0.00010 -3.13193 D34 1.02640 0.00001 -0.00009 0.00001 -0.00008 1.02632 D35 -0.98048 0.00001 -0.00009 0.00002 -0.00007 -0.98056 D36 -1.00894 -0.00000 -0.00029 0.00004 -0.00025 -1.00919 D37 -3.13390 -0.00000 -0.00024 0.00001 -0.00023 -3.13412 D38 1.14240 -0.00000 -0.00024 0.00002 -0.00022 1.14219 D39 1.00367 -0.00000 -0.00026 0.00004 -0.00022 1.00345 D40 -1.12128 -0.00000 -0.00021 0.00001 -0.00020 -1.12149 D41 -3.12817 -0.00000 -0.00021 0.00002 -0.00019 -3.12836 D42 2.92278 -0.00000 -0.00012 -0.00004 -0.00016 2.92263 D43 -1.25719 -0.00000 -0.00011 -0.00004 -0.00014 -1.25734 D44 0.80733 -0.00001 -0.00017 -0.00001 -0.00018 0.80715 D45 -3.01910 -0.00000 -0.00001 -0.00005 -0.00005 -3.01915 D46 0.12530 -0.00001 -0.00002 -0.00001 -0.00003 0.12527 D47 -0.15217 -0.00000 -0.00010 0.00001 -0.00009 -0.15226 D48 -2.33493 -0.00000 -0.00008 0.00001 -0.00007 -2.33500 D49 2.98703 -0.00000 -0.00009 -0.00002 -0.00011 2.98692 D50 0.80427 -0.00000 -0.00007 -0.00002 -0.00009 0.80418 D51 -2.54131 -0.00000 0.00003 -0.00010 -0.00008 -2.54139 D52 -0.24609 -0.00000 0.00005 -0.00015 -0.00009 -0.24618 D53 0.60290 -0.00000 0.00002 -0.00007 -0.00006 0.60284 D54 2.89812 -0.00000 0.00004 -0.00012 -0.00007 2.89806 Item Value Threshold Converged? Maximum Force 0.000201 0.002500 YES RMS Force 0.000044 0.001667 YES Maximum Displacement 0.015588 0.010000 NO RMS Displacement 0.003497 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464023 0.000000 3 C 2.402877 1.526373 0.000000 4 O 2.709694 2.426126 1.212888 0.000000 5 C 2.464475 1.544510 2.588801 3.671209 0.000000 6 C 3.828021 2.603748 3.372967 4.577113 1.532527 7 C 4.974651 3.954978 4.740145 5.933058 2.547957 8 N 6.213075 5.052722 5.707478 6.919823 3.820803 9 C 7.277335 6.213883 6.930440 8.140804 4.885484 10 N 8.474823 7.336753 7.990639 9.200385 6.116551 11 N 7.628404 6.758298 7.569958 8.754438 5.291741 12 O 3.598722 2.411007 1.352208 2.245032 2.844894 13 H 1.018087 2.039332 2.425492 2.264357 3.334919 14 H 1.017207 2.044700 3.267709 3.617508 2.811904 15 H 2.157848 1.109406 2.094927 2.924957 2.157612 16 H 2.491143 2.129157 3.456272 4.408375 1.098881 17 H 2.839768 2.165865 2.721965 3.703876 1.097280 18 H 4.017705 2.831432 3.774838 4.926392 2.168504 19 H 4.278965 2.888209 3.146338 4.342768 2.177155 20 H 5.183149 4.240458 4.813638 5.956554 2.771588 21 H 4.952441 4.190761 5.239896 6.387250 2.750614 22 H 8.450763 7.211225 7.749008 8.941373 6.136908 23 H 9.266348 8.135080 8.718384 9.922840 6.856285 24 H 8.384261 7.567658 8.464185 9.650511 6.121824 25 H 6.942780 6.209271 7.098323 8.249134 4.697948 26 H 4.253918 3.230668 1.871491 2.264181 3.786835 6 7 8 9 10 6 C 0.000000 7 C 1.532169 0.000000 8 N 2.450242 1.453064 0.000000 9 C 3.639859 2.357153 1.280060 0.000000 10 N 4.746489 3.656166 2.323760 1.401785 0.000000 11 N 4.347653 2.848419 2.403164 1.396393 2.323243 12 O 3.080785 4.334719 5.082673 6.313752 7.279644 13 H 4.612996 5.865002 7.046910 8.162258 9.321257 14 H 4.051979 5.112486 6.317827 7.313351 8.483508 15 H 2.659814 4.124136 4.993770 6.183695 7.168072 16 H 2.156606 2.760883 4.099428 4.991734 6.263647 17 H 2.180489 2.802005 4.144673 5.124247 6.421838 18 H 1.099094 2.147516 2.664699 3.813695 4.736481 19 H 1.093670 2.146550 2.663611 3.924124 4.880330 20 H 2.157514 1.104254 2.114830 2.773703 4.107637 21 H 2.159141 1.108567 2.133931 2.632099 3.955068 22 H 4.662580 3.846617 2.397639 1.990351 1.014453 23 H 5.532331 4.338148 3.083225 2.031074 1.015838 24 H 5.182685 3.726927 3.187487 2.034368 2.460074 25 H 4.005839 2.502204 2.615590 2.038840 3.219882 26 H 4.027300 5.222390 5.893414 7.109295 8.018920 11 12 13 14 15 11 N 0.000000 12 O 7.065143 0.000000 13 H 8.580217 3.763754 0.000000 14 H 7.625643 4.403010 1.645511 0.000000 15 H 6.888039 2.785467 2.546379 2.355300 0.000000 16 H 5.196630 3.910902 3.492297 2.480217 2.623487 17 H 5.371840 2.832829 3.642645 3.398907 3.042984 18 H 4.658445 3.632835 4.754455 4.028113 2.454799 19 H 4.802776 2.446379 4.906222 4.684438 2.922363 20 H 2.956150 4.315843 6.057970 5.472279 4.651799 21 H 2.723920 5.083152 5.920462 4.902810 4.365547 22 H 3.193000 6.958493 9.227612 8.501339 6.945377 23 H 2.512160 7.936542 10.122678 9.319422 8.042176 24 H 1.013601 8.004770 9.352656 8.289707 7.633655 25 H 1.011669 6.730495 7.921190 6.925767 6.446537 26 H 7.879834 0.976212 4.229086 5.124951 3.586764 16 17 18 19 20 16 H 0.000000 17 H 1.750848 0.000000 18 H 2.512119 3.085421 0.000000 19 H 3.073153 2.549624 1.757947 0.000000 20 H 3.084537 2.572655 3.057182 2.493902 0.000000 21 H 2.502437 3.090373 2.501820 3.057228 1.767674 22 H 6.418252 6.504314 4.566679 4.619797 4.369943 23 H 7.019415 7.039549 5.640758 5.602681 4.581769 24 H 5.916716 6.269634 5.355168 5.694668 3.935372 25 H 4.482602 4.718741 4.411804 4.610033 2.507359 26 H 4.840499 3.655054 4.566900 3.296926 5.116728 21 22 23 24 25 21 H 0.000000 22 H 4.335217 0.000000 23 H 4.647386 1.674987 0.000000 24 H 3.433090 3.448952 2.521500 0.000000 25 H 2.119918 4.001701 3.507344 1.680448 0.000000 26 H 6.015072 7.643487 8.628177 8.837794 7.576431 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.326716 1.707393 0.269438 2 6 0 2.452730 0.547583 0.454780 3 6 0 3.199699 -0.664083 -0.096327 4 8 0 4.406055 -0.733050 -0.201414 5 6 0 1.076998 0.814562 -0.194522 6 6 0 -0.083794 -0.029494 0.342852 7 6 0 -1.426542 0.350545 -0.289714 8 7 0 -2.493154 -0.467777 0.261724 9 6 0 -3.709325 -0.136626 0.038520 10 7 0 -4.751723 -0.821252 0.678594 11 7 0 -4.178901 0.870758 -0.806814 12 8 0 2.391014 -1.698684 -0.418966 13 1 0 4.290117 1.432379 0.450341 14 1 0 3.078307 2.433550 0.937045 15 1 0 2.278307 0.296704 1.521278 16 1 0 0.857991 1.876794 -0.017782 17 1 0 1.169317 0.706836 -1.282591 18 1 0 -0.166857 0.098948 1.431250 19 1 0 0.094019 -1.094156 0.166803 20 1 0 -1.354236 0.216871 -1.383460 21 1 0 -1.602384 1.432517 -0.124373 22 1 0 -4.384401 -1.631993 1.165305 23 1 0 -5.507459 -1.080983 0.051433 24 1 0 -5.016176 1.335581 -0.474706 25 1 0 -3.474343 1.528260 -1.114654 26 1 0 2.982075 -2.416205 -0.716961 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4603220 0.2841829 0.2651638 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.5495981006 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) SCF Done: E(RB+HF-LYP) = -606.519518934 A.U. after 9 cycles Convg = 0.7397D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000078547 RMS 0.000017179 Step number 33 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 2.76D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00097 0.00158 0.00202 0.00235 0.00459 Eigenvalues --- 0.00780 0.01007 0.01590 0.02468 0.03219 Eigenvalues --- 0.03376 0.03414 0.03482 0.03806 0.04020 Eigenvalues --- 0.04327 0.04698 0.04729 0.04781 0.04938 Eigenvalues --- 0.05048 0.05460 0.05995 0.07149 0.08267 Eigenvalues --- 0.08804 0.11402 0.12201 0.12719 0.13811 Eigenvalues --- 0.15733 0.15818 0.15980 0.16060 0.16256 Eigenvalues --- 0.16740 0.17263 0.18234 0.19734 0.21810 Eigenvalues --- 0.22105 0.22616 0.24041 0.24821 0.26007 Eigenvalues --- 0.27231 0.27617 0.27968 0.30120 0.30248 Eigenvalues --- 0.34022 0.34237 0.34375 0.34379 0.34414 Eigenvalues --- 0.34457 0.34809 0.36345 0.38405 0.43781 Eigenvalues --- 0.43963 0.44305 0.50816 0.58364 0.60990 Eigenvalues --- 0.61158 0.62499 0.65160 0.68575 0.76703 Eigenvalues --- 0.77535 0.983911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.71827 -0.68459 -0.07792 0.06974 -0.05643 DIIS coeff's: 0.03916 -0.03169 0.08387 -0.05970 -0.01299 DIIS coeff's: 0.05081 -0.00514 -0.09186 0.06798 0.06766 DIIS coeff's: -0.07890 -0.02121 0.02500 0.00545 -0.00751 DIIS coeff's: 0.00001 Cosine: 0.926 > 0.500 Length: 1.442 GDIIS step was calculated using 21 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00326089 RMS(Int)= 0.00001033 Iteration 2 RMS(Cart)= 0.00001418 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76660 -0.00003 -0.00032 0.00000 -0.00032 2.76628 R2 1.92391 -0.00000 -0.00003 -0.00000 -0.00004 1.92387 R3 1.92224 -0.00000 -0.00005 0.00000 -0.00005 1.92219 R4 2.88443 0.00004 -0.00009 -0.00000 -0.00009 2.88433 R5 2.91870 0.00001 0.00031 -0.00000 0.00030 2.91900 R6 2.09647 0.00003 0.00012 -0.00000 0.00012 2.09659 R7 2.29203 0.00000 0.00000 0.00000 0.00000 2.29203 R8 2.55530 -0.00000 0.00005 0.00001 0.00006 2.55536 R9 2.89606 0.00001 -0.00002 0.00001 -0.00001 2.89604 R10 2.07658 0.00000 -0.00004 0.00000 -0.00004 2.07655 R11 2.07356 -0.00000 0.00004 0.00000 0.00004 2.07359 R12 2.89538 0.00000 0.00001 0.00001 0.00002 2.89540 R13 2.07699 0.00000 0.00002 -0.00000 0.00002 2.07700 R14 2.06674 -0.00002 -0.00005 0.00000 -0.00005 2.06669 R15 2.74589 -0.00000 -0.00000 -0.00000 -0.00001 2.74589 R16 2.08674 0.00000 0.00001 0.00000 0.00001 2.08674 R17 2.09489 0.00000 0.00001 0.00000 0.00001 2.09490 R18 2.41896 -0.00000 0.00000 -0.00000 0.00000 2.41896 R19 2.64899 -0.00001 -0.00001 -0.00000 -0.00002 2.64897 R20 2.63880 0.00001 0.00003 0.00000 0.00003 2.63883 R21 1.91704 0.00000 0.00000 -0.00000 0.00000 1.91704 R22 1.91966 0.00000 0.00001 -0.00000 0.00000 1.91966 R23 1.91543 0.00000 0.00000 0.00000 0.00001 1.91543 R24 1.91178 0.00000 0.00000 0.00000 0.00001 1.91178 R25 1.84477 0.00000 -0.00001 -0.00000 -0.00001 1.84476 A1 1.90542 -0.00002 0.00017 0.00001 0.00018 1.90560 A2 1.91417 0.00000 0.00023 -0.00002 0.00021 1.91438 A3 1.88316 0.00001 0.00029 0.00001 0.00030 1.88345 A4 1.86609 -0.00003 0.00055 -0.00000 0.00054 1.86663 A5 1.91939 -0.00002 -0.00010 -0.00001 -0.00010 1.91929 A6 1.97655 0.00001 0.00014 0.00002 0.00016 1.97670 A7 2.00571 0.00008 -0.00018 -0.00000 -0.00018 2.00552 A8 1.81782 -0.00001 -0.00018 0.00001 -0.00018 1.81764 A9 1.87883 -0.00001 -0.00022 -0.00001 -0.00023 1.87860 A10 2.16900 -0.00004 0.00040 -0.00000 0.00040 2.16940 A11 1.98324 0.00008 -0.00035 0.00001 -0.00034 1.98290 A12 2.13016 -0.00004 -0.00010 -0.00000 -0.00010 2.13006 A13 2.01757 0.00006 0.00039 0.00001 0.00040 2.01796 A14 1.85147 -0.00001 -0.00028 0.00000 -0.00028 1.85119 A15 1.90176 -0.00002 -0.00001 -0.00001 -0.00002 1.90174 A16 1.90185 -0.00003 -0.00003 0.00001 -0.00002 1.90183 A17 1.93623 -0.00000 0.00001 -0.00000 0.00001 1.93624 A18 1.84539 0.00001 -0.00014 -0.00000 -0.00014 1.84524 A19 1.96321 -0.00000 -0.00008 0.00001 -0.00007 1.96314 A20 1.91783 0.00000 -0.00006 0.00000 -0.00005 1.91778 A21 1.93538 0.00001 0.00009 0.00001 0.00010 1.93548 A22 1.88980 -0.00000 -0.00001 -0.00001 -0.00002 1.88978 A23 1.89387 -0.00000 0.00008 -0.00000 0.00007 1.89395 A24 1.86028 0.00000 -0.00001 -0.00001 -0.00002 1.86025 A25 1.92509 0.00000 0.00001 0.00000 0.00001 1.92510 A26 1.89813 0.00000 0.00002 0.00001 0.00003 1.89816 A27 1.89602 0.00000 -0.00000 -0.00000 -0.00000 1.89602 A28 1.93455 -0.00000 -0.00004 0.00001 -0.00004 1.93451 A29 1.95694 -0.00000 0.00004 -0.00001 0.00003 1.95697 A30 1.85070 -0.00000 -0.00002 -0.00001 -0.00003 1.85067 A31 2.07778 -0.00001 0.00001 0.00001 0.00002 2.07779 A32 2.09502 0.00000 0.00000 0.00000 0.00001 2.09502 A33 2.22898 -0.00001 0.00001 -0.00001 -0.00000 2.22898 A34 1.95918 0.00000 -0.00001 0.00001 -0.00000 1.95918 A35 1.91786 -0.00000 0.00001 -0.00000 0.00001 1.91786 A36 1.97816 0.00000 -0.00000 0.00001 0.00000 1.97816 A37 1.94040 -0.00000 0.00001 -0.00000 0.00001 1.94040 A38 1.99354 -0.00000 -0.00000 -0.00001 -0.00001 1.99353 A39 2.00300 -0.00000 0.00000 -0.00001 -0.00000 2.00300 A40 1.95728 0.00000 -0.00002 0.00000 -0.00001 1.95727 A41 1.84742 -0.00000 -0.00001 -0.00000 -0.00001 1.84740 D1 -0.66886 0.00003 0.00367 -0.00004 0.00363 -0.66523 D2 -2.85731 -0.00003 0.00359 -0.00002 0.00357 -2.85375 D3 1.32312 -0.00000 0.00385 -0.00002 0.00383 1.32695 D4 -2.72876 0.00003 0.00309 -0.00004 0.00305 -2.72571 D5 1.36597 -0.00003 0.00301 -0.00003 0.00298 1.36895 D6 -0.73678 0.00000 0.00327 -0.00003 0.00324 -0.73354 D7 0.41469 0.00000 -0.00865 -0.00000 -0.00865 0.40604 D8 -2.76881 -0.00003 -0.00975 0.00001 -0.00974 -2.77855 D9 2.54999 0.00000 -0.00849 -0.00001 -0.00850 2.54149 D10 -0.63351 -0.00003 -0.00959 -0.00000 -0.00959 -0.64310 D11 -1.68223 0.00002 -0.00897 -0.00002 -0.00899 -1.69123 D12 1.41745 -0.00001 -0.01007 -0.00001 -0.01009 1.40736 D13 -2.75578 0.00002 0.00247 -0.00001 0.00246 -2.75332 D14 -0.64607 0.00001 0.00247 0.00000 0.00247 -0.64360 D15 1.33346 0.00000 0.00216 -0.00000 0.00216 1.33561 D16 1.42111 0.00003 0.00195 0.00000 0.00196 1.42307 D17 -2.75237 0.00001 0.00196 0.00002 0.00197 -2.75040 D18 -0.77284 0.00001 0.00165 0.00001 0.00166 -0.77119 D19 -0.59500 0.00001 0.00244 0.00000 0.00244 -0.59257 D20 1.51470 -0.00000 0.00244 0.00001 0.00245 1.51716 D21 -2.78896 -0.00001 0.00213 0.00001 0.00214 -2.78682 D22 -3.09858 0.00003 0.00114 -0.00000 0.00113 -3.09744 D23 0.00216 -0.00000 0.00007 0.00001 0.00008 0.00224 D24 3.08197 -0.00001 -0.00098 -0.00009 -0.00107 3.08090 D25 0.97526 -0.00000 -0.00088 -0.00009 -0.00096 0.97430 D26 -1.07684 -0.00001 -0.00088 -0.00008 -0.00096 -1.07780 D27 0.99973 -0.00001 -0.00086 -0.00010 -0.00095 0.99877 D28 -1.10698 -0.00000 -0.00075 -0.00010 -0.00085 -1.10783 D29 3.12410 -0.00001 -0.00075 -0.00009 -0.00084 3.12326 D30 -1.02500 0.00000 -0.00067 -0.00010 -0.00077 -1.02577 D31 -3.13171 0.00001 -0.00057 -0.00010 -0.00066 -3.13238 D32 1.09937 0.00000 -0.00057 -0.00009 -0.00066 1.09871 D33 -3.13193 0.00000 -0.00008 0.00001 -0.00008 -3.13201 D34 1.02632 0.00000 -0.00005 -0.00001 -0.00006 1.02626 D35 -0.98056 0.00000 -0.00003 -0.00000 -0.00004 -0.98060 D36 -1.00919 -0.00000 -0.00021 0.00001 -0.00020 -1.00939 D37 -3.13412 -0.00000 -0.00017 -0.00001 -0.00018 -3.13430 D38 1.14219 -0.00000 -0.00016 -0.00000 -0.00016 1.14202 D39 1.00345 -0.00000 -0.00019 -0.00001 -0.00020 1.00324 D40 -1.12149 -0.00000 -0.00015 -0.00003 -0.00018 -1.12167 D41 -3.12836 -0.00000 -0.00014 -0.00002 -0.00016 -3.12853 D42 2.92263 -0.00000 -0.00041 -0.00002 -0.00043 2.92219 D43 -1.25734 -0.00000 -0.00041 -0.00000 -0.00041 -1.25775 D44 0.80715 -0.00000 -0.00044 -0.00002 -0.00045 0.80669 D45 -3.01915 -0.00000 0.00001 -0.00000 0.00001 -3.01914 D46 0.12527 -0.00000 -0.00001 0.00001 0.00000 0.12527 D47 -0.15226 -0.00000 -0.00008 0.00000 -0.00008 -0.15234 D48 -2.33500 -0.00000 -0.00009 0.00000 -0.00009 -2.33509 D49 2.98692 0.00000 -0.00006 -0.00001 -0.00007 2.98685 D50 0.80418 -0.00000 -0.00007 -0.00001 -0.00009 0.80409 D51 -2.54139 0.00000 0.00003 -0.00004 -0.00001 -2.54140 D52 -0.24618 -0.00000 0.00002 -0.00006 -0.00004 -0.24622 D53 0.60284 -0.00000 0.00001 -0.00002 -0.00001 0.60283 D54 2.89806 -0.00000 -0.00000 -0.00004 -0.00004 2.89801 Item Value Threshold Converged? Maximum Force 0.000079 0.002500 YES RMS Force 0.000017 0.001667 YES Maximum Displacement 0.014708 0.010000 NO RMS Displacement 0.003264 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463854 0.000000 3 C 2.403185 1.526323 0.000000 4 O 2.708902 2.426337 1.212890 0.000000 5 C 2.464380 1.544669 2.588742 3.669512 0.000000 6 C 3.827655 2.604202 3.374357 4.578411 1.532520 7 C 4.973922 3.955261 4.741445 5.933120 2.547899 8 N 6.212354 5.053156 5.709385 6.921631 3.820767 9 C 7.276250 6.214146 6.932245 8.142094 4.885412 10 N 8.473687 7.337051 7.992698 9.202762 6.116472 11 N 7.627055 6.758372 7.571392 8.754192 5.291651 12 O 3.600455 2.410721 1.352238 2.244998 2.847802 13 H 1.018068 2.039290 2.424827 2.263149 3.334516 14 H 1.017180 2.044675 3.267461 3.616873 2.813356 15 H 2.157857 1.109468 2.094786 2.928336 2.157624 16 H 2.489928 2.129068 3.455750 4.405879 1.098862 17 H 2.840741 2.166007 2.721254 3.699494 1.097299 18 H 4.016419 2.831505 3.776060 4.929110 2.168465 19 H 4.279632 2.889208 3.148785 4.345669 2.177198 20 H 5.183121 4.240941 4.814976 5.955396 2.771521 21 H 4.950850 4.190613 5.240505 6.386251 2.750555 22 H 8.449955 7.211722 7.751360 8.944851 6.136882 23 H 9.265472 8.135550 8.720703 9.925066 6.856267 24 H 8.382457 7.567514 8.465421 9.650237 6.121685 25 H 6.941286 6.209186 7.099353 8.247834 4.697836 26 H 4.255494 3.230431 1.871503 2.264097 3.788932 6 7 8 9 10 6 C 0.000000 7 C 1.532180 0.000000 8 N 2.450256 1.453061 0.000000 9 C 3.639836 2.357161 1.280061 0.000000 10 N 4.746445 3.656163 2.323755 1.401775 0.000000 11 N 4.347635 2.848445 2.403179 1.396411 2.323248 12 O 3.082905 4.339161 5.086027 6.317831 7.282737 13 H 4.613153 5.864543 7.046870 8.161806 9.321032 14 H 4.051965 5.112592 6.317320 7.312610 8.482334 15 H 2.659470 4.123807 4.993387 6.183199 7.167523 16 H 2.156571 2.760352 4.099083 4.991177 6.263210 17 H 2.180502 2.802282 4.144823 5.124568 6.422066 18 H 1.099102 2.147518 2.664796 3.813604 4.736416 19 H 1.093644 2.146593 2.663591 3.924174 4.880300 20 H 2.157550 1.104258 2.114802 2.773846 4.107723 21 H 2.159151 1.108573 2.133953 2.631998 3.955014 22 H 4.662582 3.846622 2.397646 1.990347 1.014454 23 H 5.532381 4.338165 3.083246 2.031069 1.015840 24 H 5.182596 3.726956 3.187501 2.034382 2.460072 25 H 4.005805 2.502242 2.615610 2.038858 3.219883 26 H 4.029487 5.226662 5.897242 7.113862 8.022850 11 12 13 14 15 11 N 0.000000 12 O 7.070655 0.000000 13 H 8.579154 3.763507 0.000000 14 H 7.625133 4.403222 1.645651 0.000000 15 H 6.887520 2.780274 2.547939 2.354587 0.000000 16 H 5.195776 3.913448 3.491235 2.481738 2.624304 17 H 5.372396 2.838523 3.642019 3.401868 3.042769 18 H 4.658219 3.631949 4.754512 4.026536 2.454298 19 H 4.802954 2.448696 4.907284 4.684878 2.921985 20 H 2.956473 4.322667 6.057562 5.473453 4.651577 21 H 2.723660 5.087163 5.919238 4.902475 4.365230 22 H 3.193006 6.960538 9.227898 8.500181 6.944937 23 H 2.512132 7.940729 10.122543 9.318599 8.041749 24 H 1.013604 8.009739 9.351281 8.288684 7.632986 25 H 1.011673 6.736444 7.919762 6.925481 6.446015 26 H 7.885545 0.976205 4.228631 5.124979 3.582745 16 17 18 19 20 16 H 0.000000 17 H 1.750752 0.000000 18 H 2.512367 3.085417 0.000000 19 H 3.073139 2.549459 1.757918 0.000000 20 H 3.083728 2.572929 3.057208 2.494059 0.000000 21 H 2.501856 3.090870 2.501753 3.057253 1.767663 22 H 6.418031 6.504401 4.566796 4.619716 4.369925 23 H 7.018871 7.039863 5.640768 5.602847 4.581900 24 H 5.915878 6.270216 5.354819 5.694746 3.935714 25 H 4.481604 4.719416 4.411499 4.610231 2.507789 26 H 4.842307 3.659033 4.566831 3.299648 5.122989 21 22 23 24 25 21 H 0.000000 22 H 4.335258 0.000000 23 H 4.647254 1.674992 0.000000 24 H 3.432884 3.448959 2.521436 0.000000 25 H 2.119571 4.001712 3.507325 1.680446 0.000000 26 H 6.018804 7.646591 8.633222 8.843051 7.582288 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.324719 1.708206 0.272980 2 6 0 2.452453 0.546837 0.455305 3 6 0 3.201007 -0.663034 -0.097453 4 8 0 4.406929 -0.727709 -0.210029 5 6 0 1.076685 0.813251 -0.194533 6 6 0 -0.084330 -0.030913 0.342167 7 6 0 -1.426931 0.350055 -0.290179 8 7 0 -2.493824 -0.468430 0.260463 9 6 0 -3.709887 -0.136477 0.037856 10 7 0 -4.752477 -0.821380 0.677298 11 7 0 -4.179163 0.872124 -0.806223 12 8 0 2.394406 -1.702033 -0.411175 13 1 0 4.288828 1.433633 0.450651 14 1 0 3.076763 2.431624 0.943679 15 1 0 2.277334 0.293520 1.521177 16 1 0 0.857494 1.875433 -0.017841 17 1 0 1.169483 0.705744 -1.282603 18 1 0 -0.167394 0.096824 1.430656 19 1 0 0.093160 -1.095490 0.165439 20 1 0 -1.354618 0.217290 -1.384039 21 1 0 -1.602454 1.431948 -0.123954 22 1 0 -4.385452 -1.632899 1.162938 23 1 0 -5.508476 -1.079965 0.049978 24 1 0 -5.016181 1.336921 -0.473420 25 1 0 -3.474368 1.529696 -1.113380 26 1 0 2.986430 -2.418299 -0.710254 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4600537 0.2841082 0.2650763 208 basis functions, 392 primitive gaussians, 208 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.5019738797 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) SCF Done: E(RB+HF-LYP) = -606.519519250 A.U. after 9 cycles Convg = 0.6598D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000031208 RMS 0.000006679 Step number 34 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 2.53D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00098 0.00159 0.00204 0.00235 0.00454 Eigenvalues --- 0.00780 0.00998 0.01562 0.02382 0.03215 Eigenvalues --- 0.03375 0.03413 0.03481 0.03790 0.04021 Eigenvalues --- 0.04318 0.04694 0.04729 0.04752 0.04937 Eigenvalues --- 0.05049 0.05468 0.05981 0.07151 0.08267 Eigenvalues --- 0.08807 0.11396 0.12197 0.12719 0.13807 Eigenvalues --- 0.15733 0.15775 0.15981 0.16066 0.16256 Eigenvalues --- 0.16722 0.17270 0.18228 0.19761 0.21786 Eigenvalues --- 0.22083 0.22568 0.23969 0.24819 0.26027 Eigenvalues --- 0.27215 0.27617 0.27968 0.30138 0.30296 Eigenvalues --- 0.33944 0.34235 0.34373 0.34377 0.34412 Eigenvalues --- 0.34450 0.34812 0.36297 0.37860 0.43724 Eigenvalues --- 0.43961 0.44228 0.50185 0.58246 0.60987 Eigenvalues --- 0.61155 0.62303 0.65100 0.68582 0.76734 Eigenvalues --- 0.77585 0.983721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.236 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.07894 -0.19685 0.06093 0.17960 -0.10360 DIIS coeff's: -0.06318 0.04524 -0.00295 0.02194 -0.02499 DIIS coeff's: 0.00908 0.00663 -0.00084 -0.02678 0.02355 DIIS coeff's: 0.00886 -0.01558 Cosine: 0.753 > 0.500 Length: 0.782 GDIIS step was calculated using 17 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00047058 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76628 0.00001 0.00005 0.00001 0.00006 2.76634 R2 1.92387 0.00000 0.00000 0.00000 0.00000 1.92387 R3 1.92219 0.00000 0.00001 0.00000 0.00001 1.92220 R4 2.88433 -0.00002 0.00002 -0.00000 0.00002 2.88435 R5 2.91900 -0.00000 -0.00004 -0.00000 -0.00004 2.91896 R6 2.09659 -0.00001 -0.00003 -0.00000 -0.00003 2.09656 R7 2.29203 -0.00000 -0.00000 0.00000 -0.00000 2.29203 R8 2.55536 0.00001 -0.00001 -0.00000 -0.00001 2.55535 R9 2.89604 -0.00001 0.00000 -0.00000 -0.00000 2.89604 R10 2.07655 -0.00000 0.00001 0.00000 0.00001 2.07655 R11 2.07359 0.00000 -0.00001 -0.00000 -0.00001 2.07359 R12 2.89540 -0.00000 -0.00000 0.00000 -0.00000 2.89540 R13 2.07700 -0.00000 -0.00000 0.00000 -0.00000 2.07700 R14 2.06669 0.00001 0.00001 0.00000 0.00001 2.06670 R15 2.74589 -0.00000 0.00000 -0.00000 -0.00000 2.74588 R16 2.08674 -0.00000 -0.00000 0.00000 -0.00000 2.08674 R17 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 R18 2.41896 -0.00000 -0.00000 0.00000 -0.00000 2.41896 R19 2.64897 -0.00000 -0.00000 -0.00000 -0.00001 2.64897 R20 2.63883 -0.00000 -0.00000 -0.00000 -0.00000 2.63883 R21 1.91704 -0.00000 -0.00000 -0.00000 -0.00000 1.91704 R22 1.91966 -0.00000 -0.00000 0.00000 -0.00000 1.91966 R23 1.91543 0.00000 0.00000 0.00000 0.00000 1.91544 R24 1.91178 0.00000 0.00000 0.00000 0.00000 1.91179 R25 1.84476 -0.00000 0.00000 0.00000 0.00000 1.84476 A1 1.90560 0.00001 -0.00003 -0.00000 -0.00004 1.90556 A2 1.91438 -0.00000 -0.00003 -0.00000 -0.00003 1.91434 A3 1.88345 -0.00000 -0.00005 -0.00000 -0.00005 1.88340 A4 1.86663 0.00001 -0.00009 -0.00001 -0.00010 1.86653 A5 1.91929 0.00001 0.00002 0.00000 0.00002 1.91931 A6 1.97670 -0.00000 -0.00004 0.00001 -0.00003 1.97667 A7 2.00552 -0.00003 -0.00000 0.00001 0.00001 2.00553 A8 1.81764 0.00001 0.00007 -0.00001 0.00006 1.81770 A9 1.87860 0.00000 0.00004 -0.00000 0.00004 1.87864 A10 2.16940 0.00000 -0.00008 -0.00000 -0.00008 2.16932 A11 1.98290 -0.00002 0.00007 0.00000 0.00007 1.98297 A12 2.13006 0.00002 0.00002 0.00000 0.00002 2.13008 A13 2.01796 -0.00002 -0.00007 0.00000 -0.00007 2.01789 A14 1.85119 0.00001 0.00005 -0.00000 0.00005 1.85123 A15 1.90174 0.00001 0.00000 -0.00000 0.00000 1.90174 A16 1.90183 0.00001 0.00000 0.00000 0.00000 1.90183 A17 1.93624 0.00000 -0.00000 0.00000 -0.00000 1.93624 A18 1.84524 -0.00000 0.00003 0.00000 0.00003 1.84527 A19 1.96314 0.00000 0.00002 0.00000 0.00002 1.96315 A20 1.91778 -0.00000 0.00001 0.00001 0.00001 1.91779 A21 1.93548 -0.00000 -0.00001 0.00000 -0.00001 1.93546 A22 1.88978 -0.00000 -0.00000 -0.00000 -0.00000 1.88978 A23 1.89395 -0.00000 -0.00001 -0.00000 -0.00001 1.89393 A24 1.86025 -0.00000 0.00000 -0.00000 0.00000 1.86025 A25 1.92510 -0.00000 -0.00001 -0.00000 -0.00001 1.92509 A26 1.89816 0.00000 0.00000 0.00000 0.00000 1.89816 A27 1.89602 -0.00000 -0.00000 -0.00000 -0.00001 1.89601 A28 1.93451 0.00000 0.00000 0.00000 0.00001 1.93451 A29 1.95697 0.00000 0.00000 0.00000 0.00000 1.95698 A30 1.85067 -0.00000 0.00000 -0.00000 -0.00000 1.85067 A31 2.07779 -0.00000 -0.00001 0.00000 -0.00000 2.07779 A32 2.09502 -0.00000 0.00000 -0.00000 0.00000 2.09502 A33 2.22898 -0.00000 -0.00000 -0.00000 -0.00000 2.22898 A34 1.95918 0.00000 -0.00000 0.00001 0.00000 1.95918 A35 1.91786 0.00000 -0.00000 0.00001 0.00000 1.91787 A36 1.97816 0.00000 -0.00001 0.00001 0.00001 1.97817 A37 1.94040 -0.00000 -0.00000 0.00001 0.00000 1.94040 A38 1.99353 -0.00000 -0.00001 -0.00001 -0.00002 1.99351 A39 2.00300 0.00000 -0.00001 -0.00000 -0.00001 2.00299 A40 1.95727 0.00000 -0.00001 -0.00000 -0.00001 1.95726 A41 1.84740 0.00000 0.00000 -0.00000 0.00000 1.84741 D1 -0.66523 -0.00001 -0.00053 0.00001 -0.00053 -0.66575 D2 -2.85375 0.00001 -0.00049 0.00000 -0.00048 -2.85423 D3 1.32695 0.00000 -0.00053 0.00000 -0.00053 1.32642 D4 -2.72571 -0.00001 -0.00044 0.00001 -0.00042 -2.72614 D5 1.36895 0.00001 -0.00039 0.00001 -0.00038 1.36857 D6 -0.73354 0.00000 -0.00043 0.00001 -0.00043 -0.73397 D7 0.40604 -0.00000 0.00122 0.00000 0.00122 0.40726 D8 -2.77855 0.00001 0.00143 0.00000 0.00143 -2.77712 D9 2.54149 -0.00000 0.00117 0.00000 0.00118 2.54267 D10 -0.64310 0.00001 0.00139 0.00000 0.00139 -0.64171 D11 -1.69123 -0.00001 0.00127 -0.00000 0.00127 -1.68996 D12 1.40736 0.00001 0.00149 -0.00000 0.00149 1.40885 D13 -2.75332 -0.00001 -0.00036 -0.00001 -0.00037 -2.75369 D14 -0.64360 -0.00001 -0.00036 -0.00001 -0.00038 -0.64397 D15 1.33561 -0.00000 -0.00031 -0.00001 -0.00032 1.33529 D16 1.42307 -0.00001 -0.00025 -0.00001 -0.00027 1.42280 D17 -2.75040 -0.00000 -0.00026 -0.00001 -0.00027 -2.75067 D18 -0.77119 -0.00000 -0.00020 -0.00001 -0.00021 -0.77140 D19 -0.59257 -0.00000 -0.00037 -0.00001 -0.00037 -0.59294 D20 1.51716 0.00000 -0.00037 -0.00000 -0.00037 1.51678 D21 -2.78682 0.00000 -0.00031 -0.00001 -0.00032 -2.78714 D22 -3.09744 -0.00001 -0.00023 -0.00001 -0.00024 -3.09768 D23 0.00224 0.00000 -0.00002 -0.00001 -0.00003 0.00221 D24 3.08090 0.00000 0.00015 -0.00001 0.00014 3.08104 D25 0.97430 0.00000 0.00014 -0.00002 0.00012 0.97443 D26 -1.07780 0.00000 0.00014 -0.00001 0.00012 -1.07767 D27 0.99877 0.00000 0.00013 -0.00001 0.00012 0.99889 D28 -1.10783 0.00000 0.00012 -0.00001 0.00010 -1.10773 D29 3.12326 0.00000 0.00012 -0.00001 0.00010 3.12336 D30 -1.02577 -0.00000 0.00010 -0.00002 0.00009 -1.02569 D31 -3.13238 -0.00000 0.00009 -0.00002 0.00007 -3.13231 D32 1.09871 -0.00000 0.00009 -0.00002 0.00007 1.09878 D33 -3.13201 -0.00000 0.00003 -0.00002 0.00001 -3.13200 D34 1.02626 -0.00000 0.00003 -0.00002 0.00001 1.02627 D35 -0.98060 -0.00000 0.00003 -0.00002 0.00001 -0.98059 D36 -1.00939 0.00000 0.00005 -0.00001 0.00004 -1.00936 D37 -3.13430 0.00000 0.00005 -0.00002 0.00003 -3.13427 D38 1.14202 0.00000 0.00005 -0.00002 0.00003 1.14205 D39 1.00324 0.00000 0.00005 -0.00002 0.00003 1.00327 D40 -1.12167 -0.00000 0.00004 -0.00002 0.00002 -1.12165 D41 -3.12853 0.00000 0.00004 -0.00002 0.00002 -3.12850 D42 2.92219 -0.00000 -0.00001 -0.00001 -0.00001 2.92218 D43 -1.25775 -0.00000 -0.00001 -0.00000 -0.00001 -1.25776 D44 0.80669 0.00000 -0.00000 -0.00000 -0.00000 0.80669 D45 -3.01914 0.00000 0.00002 -0.00001 0.00001 -3.01913 D46 0.12527 0.00000 0.00001 0.00000 0.00001 0.12528 D47 -0.15234 0.00000 -0.00001 0.00002 0.00001 -0.15233 D48 -2.33509 -0.00000 -0.00000 0.00000 -0.00000 -2.33509 D49 2.98685 0.00000 -0.00000 0.00001 0.00001 2.98685 D50 0.80409 -0.00000 0.00001 -0.00001 -0.00000 0.80409 D51 -2.54140 -0.00000 -0.00001 -0.00001 -0.00002 -2.54142 D52 -0.24622 -0.00000 -0.00004 -0.00003 -0.00007 -0.24628 D53 0.60283 -0.00000 -0.00002 0.00000 -0.00002 0.60281 D54 2.89801 -0.00000 -0.00005 -0.00002 -0.00007 2.89795 Item Value Threshold Converged? Maximum Force 0.000031 0.002500 YES RMS Force 0.000007 0.001667 YES Maximum Displacement 0.002096 0.010000 YES RMS Displacement 0.000471 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4639 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0181 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0172 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5263 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5447 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1095 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2129 -DE/DX = 0.0 ! ! R8 R(3,12) 1.3522 -DE/DX = 0.0 ! ! R9 R(5,6) 1.5325 -DE/DX = 0.0 ! ! R10 R(5,16) 1.0989 -DE/DX = 0.0 ! ! R11 R(5,17) 1.0973 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5322 -DE/DX = 0.0 ! ! R13 R(6,18) 1.0991 -DE/DX = 0.0 ! ! R14 R(6,19) 1.0936 -DE/DX = 0.0 ! ! R15 R(7,8) 1.4531 -DE/DX = 0.0 ! ! R16 R(7,20) 1.1043 -DE/DX = 0.0 ! ! R17 R(7,21) 1.1086 -DE/DX = 0.0 ! ! R18 R(8,9) 1.2801 -DE/DX = 0.0 ! ! R19 R(9,10) 1.4018 -DE/DX = 0.0 ! ! R20 R(9,11) 1.3964 -DE/DX = 0.0 ! ! R21 R(10,22) 1.0145 -DE/DX = 0.0 ! ! R22 R(10,23) 1.0158 -DE/DX = 0.0 ! ! R23 R(11,24) 1.0136 -DE/DX = 0.0 ! ! R24 R(11,25) 1.0117 -DE/DX = 0.0 ! ! R25 R(12,26) 0.9762 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.1827 -DE/DX = 0.0 ! ! A2 A(2,1,14) 109.6857 -DE/DX = 0.0 ! ! A3 A(13,1,14) 107.9139 -DE/DX = 0.0 ! ! A4 A(1,2,3) 106.95 -DE/DX = 0.0 ! ! A5 A(1,2,5) 109.9672 -DE/DX = 0.0 ! ! A6 A(1,2,15) 113.2568 -DE/DX = 0.0 ! ! A7 A(3,2,5) 114.908 -DE/DX = 0.0 ! ! A8 A(3,2,15) 104.1431 -DE/DX = 0.0 ! ! A9 A(5,2,15) 107.6357 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.2977 -DE/DX = 0.0 ! ! A11 A(2,3,12) 113.6116 -DE/DX = 0.0 ! ! A12 A(4,3,12) 122.0434 -DE/DX = 0.0 ! ! A13 A(2,5,6) 115.6208 -DE/DX = 0.0 ! ! A14 A(2,5,16) 106.0651 -DE/DX = 0.0 ! ! A15 A(2,5,17) 108.9618 -DE/DX = 0.0 ! ! A16 A(6,5,16) 108.9668 -DE/DX = 0.0 ! ! A17 A(6,5,17) 110.9384 -DE/DX = 0.0 ! ! A18 A(16,5,17) 105.7247 -DE/DX = 0.0 ! ! A19 A(5,6,7) 112.4795 -DE/DX = 0.0 ! ! A20 A(5,6,18) 109.8806 -DE/DX = 0.0 ! ! A21 A(5,6,19) 110.8947 -DE/DX = 0.0 ! ! A22 A(7,6,18) 108.2766 -DE/DX = 0.0 ! ! A23 A(7,6,19) 108.5151 -DE/DX = 0.0 ! ! A24 A(18,6,19) 106.5846 -DE/DX = 0.0 ! ! A25 A(6,7,8) 110.2999 -DE/DX = 0.0 ! ! A26 A(6,7,20) 108.7565 -DE/DX = 0.0 ! ! A27 A(6,7,21) 108.6338 -DE/DX = 0.0 ! ! A28 A(8,7,20) 110.839 -DE/DX = 0.0 ! ! A29 A(8,7,21) 112.1264 -DE/DX = 0.0 ! ! A30 A(20,7,21) 106.0358 -DE/DX = 0.0 ! ! A31 A(7,8,9) 119.0488 -DE/DX = 0.0 ! ! A32 A(8,9,10) 120.036 -DE/DX = 0.0 ! ! A33 A(8,9,11) 127.7112 -DE/DX = 0.0 ! ! A34 A(10,9,11) 112.2526 -DE/DX = 0.0 ! ! A35 A(9,10,22) 109.8855 -DE/DX = 0.0 ! ! A36 A(9,10,23) 113.3403 -DE/DX = 0.0 ! ! A37 A(22,10,23) 111.1769 -DE/DX = 0.0 ! ! A38 A(9,11,24) 114.2208 -DE/DX = 0.0 ! ! A39 A(9,11,25) 114.7635 -DE/DX = 0.0 ! ! A40 A(24,11,25) 112.1433 -DE/DX = 0.0 ! ! A41 A(3,12,26) 105.8484 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -38.1147 -DE/DX = 0.0 ! ! D2 D(13,1,2,5) -163.5076 -DE/DX = 0.0 ! ! D3 D(13,1,2,15) 76.0285 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -156.1719 -DE/DX = 0.0 ! ! D5 D(14,1,2,5) 78.4351 -DE/DX = 0.0 ! ! D6 D(14,1,2,15) -42.0288 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 23.2644 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) -159.1994 -DE/DX = 0.0 ! ! D9 D(5,2,3,4) 145.6169 -DE/DX = 0.0 ! ! D10 D(5,2,3,12) -36.847 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) -96.9001 -DE/DX = 0.0 ! ! D12 D(15,2,3,12) 80.636 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -157.7536 -DE/DX = 0.0 ! ! D14 D(1,2,5,16) -36.8754 -DE/DX = 0.0 ! ! D15 D(1,2,5,17) 76.5251 -DE/DX = 0.0 ! ! D16 D(3,2,5,6) 81.5357 -DE/DX = 0.0 ! ! D17 D(3,2,5,16) -157.5862 -DE/DX = 0.0 ! ! D18 D(3,2,5,17) -44.1857 -DE/DX = 0.0 ! ! D19 D(15,2,5,6) -33.9515 -DE/DX = 0.0 ! ! D20 D(15,2,5,16) 86.9266 -DE/DX = 0.0 ! ! D21 D(15,2,5,17) -159.6729 -DE/DX = 0.0 ! ! D22 D(2,3,12,26) -177.4705 -DE/DX = 0.0 ! ! D23 D(4,3,12,26) 0.1283 -DE/DX = 0.0 ! ! D24 D(2,5,6,7) 176.5228 -DE/DX = 0.0 ! ! D25 D(2,5,6,18) 55.8233 -DE/DX = 0.0 ! ! D26 D(2,5,6,19) -61.7532 -DE/DX = 0.0 ! ! D27 D(16,5,6,7) 57.2254 -DE/DX = 0.0 ! ! D28 D(16,5,6,18) -63.474 -DE/DX = 0.0 ! ! D29 D(16,5,6,19) 178.9494 -DE/DX = 0.0 ! ! D30 D(17,5,6,7) -58.7725 -DE/DX = 0.0 ! ! D31 D(17,5,6,18) -179.4719 -DE/DX = 0.0 ! ! D32 D(17,5,6,19) 62.9515 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -179.4511 -DE/DX = 0.0 ! ! D34 D(5,6,7,20) 58.8006 -DE/DX = 0.0 ! ! D35 D(5,6,7,21) -56.184 -DE/DX = 0.0 ! ! D36 D(18,6,7,8) -57.834 -DE/DX = 0.0 ! ! D37 D(18,6,7,20) -179.5824 -DE/DX = 0.0 ! ! D38 D(18,6,7,21) 65.433 -DE/DX = 0.0 ! ! D39 D(19,6,7,8) 57.4817 -DE/DX = 0.0 ! ! D40 D(19,6,7,20) -64.2667 -DE/DX = 0.0 ! ! D41 D(19,6,7,21) -179.2513 -DE/DX = 0.0 ! ! D42 D(6,7,8,9) 167.4294 -DE/DX = 0.0 ! ! D43 D(20,7,8,9) -72.0637 -DE/DX = 0.0 ! ! D44 D(21,7,8,9) 46.2202 -DE/DX = 0.0 ! ! D45 D(7,8,9,10) -172.9841 -DE/DX = 0.0 ! ! D46 D(7,8,9,11) 7.1774 -DE/DX = 0.0 ! ! D47 D(8,9,10,22) -8.7283 -DE/DX = 0.0 ! ! D48 D(8,9,10,23) -133.791 -DE/DX = 0.0 ! ! D49 D(11,9,10,22) 171.1336 -DE/DX = 0.0 ! ! D50 D(11,9,10,23) 46.071 -DE/DX = 0.0 ! ! D51 D(8,9,11,24) -145.6114 -DE/DX = 0.0 ! ! D52 D(8,9,11,25) -14.1071 -DE/DX = 0.0 ! ! D53 D(10,9,11,24) 34.5397 -DE/DX = 0.0 ! ! D54 D(10,9,11,25) 166.0439 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463854 0.000000 3 C 2.403185 1.526323 0.000000 4 O 2.708902 2.426337 1.212890 0.000000 5 C 2.464380 1.544669 2.588742 3.669512 0.000000 6 C 3.827655 2.604202 3.374357 4.578411 1.532520 7 C 4.973922 3.955261 4.741445 5.933120 2.547899 8 N 6.212354 5.053156 5.709385 6.921631 3.820767 9 C 7.276250 6.214146 6.932245 8.142094 4.885412 10 N 8.473687 7.337051 7.992698 9.202762 6.116472 11 N 7.627055 6.758372 7.571392 8.754192 5.291651 12 O 3.600455 2.410721 1.352238 2.244998 2.847802 13 H 1.018068 2.039290 2.424827 2.263149 3.334516 14 H 1.017180 2.044675 3.267461 3.616873 2.813356 15 H 2.157857 1.109468 2.094786 2.928336 2.157624 16 H 2.489928 2.129068 3.455750 4.405879 1.098862 17 H 2.840741 2.166007 2.721254 3.699494 1.097299 18 H 4.016419 2.831505 3.776060 4.929110 2.168465 19 H 4.279632 2.889208 3.148785 4.345669 2.177198 20 H 5.183121 4.240941 4.814976 5.955396 2.771521 21 H 4.950850 4.190613 5.240505 6.386251 2.750555 22 H 8.449955 7.211722 7.751360 8.944851 6.136882 23 H 9.265472 8.135550 8.720703 9.925066 6.856267 24 H 8.382457 7.567514 8.465421 9.650237 6.121685 25 H 6.941286 6.209186 7.099353 8.247834 4.697836 26 H 4.255494 3.230431 1.871503 2.264097 3.788932 6 7 8 9 10 6 C 0.000000 7 C 1.532180 0.000000 8 N 2.450256 1.453061 0.000000 9 C 3.639836 2.357161 1.280061 0.000000 10 N 4.746445 3.656163 2.323755 1.401775 0.000000 11 N 4.347635 2.848445 2.403179 1.396411 2.323248 12 O 3.082905 4.339161 5.086027 6.317831 7.282737 13 H 4.613153 5.864543 7.046870 8.161806 9.321032 14 H 4.051965 5.112592 6.317320 7.312610 8.482334 15 H 2.659470 4.123807 4.993387 6.183199 7.167523 16 H 2.156571 2.760352 4.099083 4.991177 6.263210 17 H 2.180502 2.802282 4.144823 5.124568 6.422066 18 H 1.099102 2.147518 2.664796 3.813604 4.736416 19 H 1.093644 2.146593 2.663591 3.924174 4.880300 20 H 2.157550 1.104258 2.114802 2.773846 4.107723 21 H 2.159151 1.108573 2.133953 2.631998 3.955014 22 H 4.662582 3.846622 2.397646 1.990347 1.014454 23 H 5.532381 4.338165 3.083246 2.031069 1.015840 24 H 5.182596 3.726956 3.187501 2.034382 2.460072 25 H 4.005805 2.502242 2.615610 2.038858 3.219883 26 H 4.029487 5.226662 5.897242 7.113862 8.022850 11 12 13 14 15 11 N 0.000000 12 O 7.070655 0.000000 13 H 8.579154 3.763507 0.000000 14 H 7.625133 4.403222 1.645651 0.000000 15 H 6.887520 2.780274 2.547939 2.354587 0.000000 16 H 5.195776 3.913448 3.491235 2.481738 2.624304 17 H 5.372396 2.838523 3.642019 3.401868 3.042769 18 H 4.658219 3.631949 4.754512 4.026536 2.454298 19 H 4.802954 2.448696 4.907284 4.684878 2.921985 20 H 2.956473 4.322667 6.057562 5.473453 4.651577 21 H 2.723660 5.087163 5.919238 4.902475 4.365230 22 H 3.193006 6.960538 9.227898 8.500181 6.944937 23 H 2.512132 7.940729 10.122543 9.318599 8.041749 24 H 1.013604 8.009739 9.351281 8.288684 7.632986 25 H 1.011673 6.736444 7.919762 6.925481 6.446015 26 H 7.885545 0.976205 4.228631 5.124979 3.582745 16 17 18 19 20 16 H 0.000000 17 H 1.750752 0.000000 18 H 2.512367 3.085417 0.000000 19 H 3.073139 2.549459 1.757918 0.000000 20 H 3.083728 2.572929 3.057208 2.494059 0.000000 21 H 2.501856 3.090870 2.501753 3.057253 1.767663 22 H 6.418031 6.504401 4.566796 4.619716 4.369925 23 H 7.018871 7.039863 5.640768 5.602847 4.581900 24 H 5.915878 6.270216 5.354819 5.694746 3.935714 25 H 4.481604 4.719416 4.411499 4.610231 2.507789 26 H 4.842307 3.659033 4.566831 3.299648 5.122989 21 22 23 24 25 21 H 0.000000 22 H 4.335258 0.000000 23 H 4.647254 1.674992 0.000000 24 H 3.432884 3.448959 2.521436 0.000000 25 H 2.119571 4.001712 3.507325 1.680446 0.000000 26 H 6.018804 7.646591 8.633222 8.843051 7.582288 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.324719 1.708206 0.272980 2 6 0 2.452453 0.546837 0.455305 3 6 0 3.201007 -0.663034 -0.097453 4 8 0 4.406929 -0.727709 -0.210029 5 6 0 1.076685 0.813251 -0.194533 6 6 0 -0.084330 -0.030913 0.342167 7 6 0 -1.426931 0.350055 -0.290179 8 7 0 -2.493824 -0.468430 0.260463 9 6 0 -3.709887 -0.136477 0.037856 10 7 0 -4.752477 -0.821380 0.677298 11 7 0 -4.179163 0.872124 -0.806223 12 8 0 2.394406 -1.702033 -0.411175 13 1 0 4.288828 1.433633 0.450651 14 1 0 3.076763 2.431624 0.943679 15 1 0 2.277334 0.293520 1.521177 16 1 0 0.857494 1.875433 -0.017841 17 1 0 1.169483 0.705744 -1.282603 18 1 0 -0.167394 0.096824 1.430656 19 1 0 0.093160 -1.095490 0.165439 20 1 0 -1.354618 0.217290 -1.384039 21 1 0 -1.602454 1.431948 -0.123954 22 1 0 -4.385452 -1.632899 1.162938 23 1 0 -5.508476 -1.079965 0.049978 24 1 0 -5.016181 1.336921 -0.473420 25 1 0 -3.474368 1.529696 -1.113380 26 1 0 2.986430 -2.418299 -0.710254 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4600537 0.2841082 0.2650763 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19956 -19.14102 -14.34678 -14.33458 -14.30914 Alpha occ. eigenvalues -- -14.28336 -10.32005 -10.27313 -10.22813 -10.19944 Alpha occ. eigenvalues -- -10.17963 -10.16643 -1.10832 -1.01645 -0.96764 Alpha occ. eigenvalues -- -0.88544 -0.86677 -0.85703 -0.77471 -0.71596 Alpha occ. eigenvalues -- -0.65913 -0.60285 -0.57938 -0.57110 -0.52531 Alpha occ. eigenvalues -- -0.52015 -0.51247 -0.48614 -0.47267 -0.45714 Alpha occ. eigenvalues -- -0.45091 -0.43482 -0.43373 -0.42690 -0.40499 Alpha occ. eigenvalues -- -0.39156 -0.38385 -0.36063 -0.33860 -0.33535 Alpha occ. eigenvalues -- -0.32020 -0.31765 -0.27732 -0.26837 -0.23888 Alpha occ. eigenvalues -- -0.23336 -0.21854 Alpha virt. eigenvalues -- 0.00845 0.05150 0.06986 0.07322 0.09591 Alpha virt. eigenvalues -- 0.10352 0.12605 0.13184 0.13484 0.14916 Alpha virt. eigenvalues -- 0.15466 0.16904 0.17489 0.18652 0.19459 Alpha virt. eigenvalues -- 0.21586 0.22246 0.23888 0.24397 0.26000 Alpha virt. eigenvalues -- 0.28001 0.29110 0.30778 0.33097 0.37602 Alpha virt. eigenvalues -- 0.37903 0.44108 0.53334 0.53679 0.54301 Alpha virt. eigenvalues -- 0.55602 0.57028 0.58677 0.60612 0.62105 Alpha virt. eigenvalues -- 0.62310 0.64574 0.65770 0.67073 0.67193 Alpha virt. eigenvalues -- 0.68558 0.68932 0.70418 0.72232 0.73046 Alpha virt. eigenvalues -- 0.74716 0.75762 0.76474 0.77863 0.80411 Alpha virt. eigenvalues -- 0.81815 0.83002 0.84477 0.84631 0.85773 Alpha virt. eigenvalues -- 0.86876 0.88141 0.89010 0.90136 0.90391 Alpha virt. eigenvalues -- 0.91034 0.91908 0.92556 0.93324 0.94378 Alpha virt. eigenvalues -- 0.95045 0.95815 0.97337 0.98750 1.00927 Alpha virt. eigenvalues -- 1.02031 1.02666 1.06123 1.07964 1.08924 Alpha virt. eigenvalues -- 1.10509 1.13024 1.15250 1.21193 1.27218 Alpha virt. eigenvalues -- 1.31015 1.36163 1.36227 1.37811 1.39635 Alpha virt. eigenvalues -- 1.40413 1.43239 1.45501 1.47035 1.49230 Alpha virt. eigenvalues -- 1.56331 1.61037 1.61453 1.66499 1.70021 Alpha virt. eigenvalues -- 1.70356 1.74875 1.77485 1.79787 1.80595 Alpha virt. eigenvalues -- 1.81682 1.82333 1.83129 1.85526 1.85822 Alpha virt. eigenvalues -- 1.89932 1.92007 1.92769 1.96324 1.98029 Alpha virt. eigenvalues -- 1.98379 1.99084 2.01426 2.03479 2.05686 Alpha virt. eigenvalues -- 2.09104 2.10069 2.14657 2.15969 2.19979 Alpha virt. eigenvalues -- 2.20797 2.24333 2.26471 2.29719 2.32631 Alpha virt. eigenvalues -- 2.35806 2.37295 2.38759 2.40761 2.41682 Alpha virt. eigenvalues -- 2.48457 2.49123 2.51117 2.53350 2.59633 Alpha virt. eigenvalues -- 2.62278 2.63491 2.65933 2.66724 2.70424 Alpha virt. eigenvalues -- 2.71538 2.77136 2.79051 2.81836 2.89618 Alpha virt. eigenvalues -- 2.98708 3.04203 3.11309 3.15680 3.78885 Alpha virt. eigenvalues -- 3.80515 3.86322 3.87753 4.07634 4.12176 Alpha virt. eigenvalues -- 4.21301 4.25320 4.31462 4.41710 4.55174 Alpha virt. eigenvalues -- 4.61794 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.729274 2 C -0.055198 3 C 0.590565 4 O -0.471285 5 C -0.249092 6 C -0.267598 7 C -0.145826 8 N -0.469814 9 C 0.580703 10 N -0.752387 11 N -0.762846 12 O -0.559040 13 H 0.319462 14 H 0.295719 15 H 0.147051 16 H 0.132805 17 H 0.145921 18 H 0.130516 19 H 0.167637 20 H 0.129817 21 H 0.101520 22 H 0.330084 23 H 0.317633 24 H 0.327495 25 H 0.334680 26 H 0.410753 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.114094 2 C 0.091853 3 C 0.590565 4 O -0.471285 5 C 0.029634 6 C 0.030554 7 C 0.085511 8 N -0.469814 9 C 0.580703 10 N -0.104669 11 N -0.100671 12 O -0.148287 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3939.2379 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9803 Y= 0.4810 Z= 0.3455 Tot= 3.0386 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H14N4O2\MILO\20-Dec-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_arginine_3362\\0,1\N,3.3321165761 ,-1.5209003806,0.7937908306\C,1.930263871,-1.62669175,0.3857651111\C,1 .8915301691,-2.5311835987,-0.8430777863\O,2.74436826,-3.3489687852,-1. 1169340739\C,1.3343920834,-0.2172295406,0.175155129\C,-0.1921797736,-0 .1220748143,0.2707583298\C,-0.6990254093,1.3175148116,0.1356162385\N,- 2.1474295309,1.3544523686,0.2458268064\C,-2.7303939522,2.4834978809,0. 4006296555\N,-4.1077958348,2.5327576983,0.6561904929\N,-2.1569706317,3 .7555463102,0.345468743\O,0.7763704099,-2.3790647266,-1.5926278035\H,3 .78681627,-2.4227096761,0.6655335086\H,3.3845126138,-1.2816866511,1.78 10530318\H,1.2960784346,-2.1520893774,1.1291934082\H,1.7812445728,0.42 07628128,0.9502587367\H,1.6930103259,0.1821299146,-0.7819079701\H,-0.5 314414638,-0.5175249559,1.2385112714\H,-0.6701051912,-0.732391948,-0.5 007067867\H,-0.3687467148,1.7203006686,-0.8380698564\H,-0.2054587627,1 .9408029053,0.9081688111\H,-4.5127030702,1.6093420037,0.5445218842\H,- 4.5978681112,3.2192583541,0.0900838995\H,-2.5718542095,4.4266519502,0. 9817721185\H,-1.146143204,3.766796563,0.3852520767\H,0.8497831692,-3.0 313643777,-2.3151872908\\Version=IA64L-G03RevC.02\State=1-A\HF=-606.51 95193\RMSD=6.598e-09\RMSF=6.321e-06\Dipole=-0.7593783,0.8503197,0.3597 7\PG=C01 [X(C6H14N4O2)]\\@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 16 minutes 40.9 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 20 22:47:32 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-382.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 4602. 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 20-Dec-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 ------------------------------------------------- --------------- L_arginine_3362 --------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,3.3321165761,-1.5209003806,0.7937908306 C,0,1.930263871,-1.62669175,0.3857651111 C,0,1.8915301691,-2.5311835987,-0.8430777863 O,0,2.74436826,-3.3489687852,-1.1169340739 C,0,1.3343920834,-0.2172295406,0.175155129 C,0,-0.1921797736,-0.1220748143,0.2707583298 C,0,-0.6990254093,1.3175148116,0.1356162385 N,0,-2.1474295309,1.3544523686,0.2458268064 C,0,-2.7303939522,2.4834978809,0.4006296555 N,0,-4.1077958348,2.5327576983,0.6561904929 N,0,-2.1569706317,3.7555463102,0.345468743 O,0,0.7763704099,-2.3790647266,-1.5926278035 H,0,3.78681627,-2.4227096761,0.6655335086 H,0,3.3845126138,-1.2816866511,1.7810530318 H,0,1.2960784346,-2.1520893774,1.1291934082 H,0,1.7812445728,0.4207628128,0.9502587367 H,0,1.6930103259,0.1821299146,-0.7819079701 H,0,-0.5314414638,-0.5175249559,1.2385112714 H,0,-0.6701051912,-0.732391948,-0.5007067867 H,0,-0.3687467148,1.7203006686,-0.8380698564 H,0,-0.2054587627,1.9408029053,0.9081688111 H,0,-4.5127030702,1.6093420037,0.5445218842 H,0,-4.5978681112,3.2192583541,0.0900838995 H,0,-2.5718542095,4.4266519502,0.9817721185 H,0,-1.146143204,3.766796563,0.3852520767 H,0,0.8497831692,-3.0313643777,-2.3151872908 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463854 0.000000 3 C 2.403185 1.526323 0.000000 4 O 2.708902 2.426337 1.212890 0.000000 5 C 2.464380 1.544669 2.588742 3.669512 0.000000 6 C 3.827655 2.604202 3.374357 4.578411 1.532520 7 C 4.973922 3.955261 4.741445 5.933120 2.547899 8 N 6.212354 5.053156 5.709385 6.921631 3.820767 9 C 7.276250 6.214146 6.932245 8.142094 4.885412 10 N 8.473687 7.337051 7.992698 9.202762 6.116472 11 N 7.627055 6.758372 7.571392 8.754192 5.291651 12 O 3.600455 2.410721 1.352238 2.244998 2.847802 13 H 1.018068 2.039290 2.424827 2.263149 3.334516 14 H 1.017180 2.044675 3.267461 3.616873 2.813356 15 H 2.157857 1.109468 2.094786 2.928336 2.157624 16 H 2.489928 2.129068 3.455750 4.405879 1.098862 17 H 2.840741 2.166007 2.721254 3.699494 1.097299 18 H 4.016419 2.831505 3.776060 4.929110 2.168465 19 H 4.279632 2.889208 3.148785 4.345669 2.177198 20 H 5.183121 4.240941 4.814976 5.955396 2.771521 21 H 4.950850 4.190613 5.240505 6.386251 2.750555 22 H 8.449955 7.211722 7.751360 8.944851 6.136882 23 H 9.265472 8.135550 8.720703 9.925066 6.856267 24 H 8.382457 7.567514 8.465421 9.650237 6.121685 25 H 6.941286 6.209186 7.099353 8.247834 4.697836 26 H 4.255494 3.230431 1.871503 2.264097 3.788932 6 7 8 9 10 6 C 0.000000 7 C 1.532180 0.000000 8 N 2.450256 1.453061 0.000000 9 C 3.639836 2.357161 1.280061 0.000000 10 N 4.746445 3.656163 2.323755 1.401775 0.000000 11 N 4.347635 2.848445 2.403179 1.396411 2.323248 12 O 3.082905 4.339161 5.086027 6.317831 7.282737 13 H 4.613153 5.864543 7.046870 8.161806 9.321032 14 H 4.051965 5.112592 6.317320 7.312610 8.482334 15 H 2.659470 4.123807 4.993387 6.183199 7.167523 16 H 2.156571 2.760352 4.099083 4.991177 6.263210 17 H 2.180502 2.802282 4.144823 5.124568 6.422066 18 H 1.099102 2.147518 2.664796 3.813604 4.736416 19 H 1.093644 2.146593 2.663591 3.924174 4.880300 20 H 2.157550 1.104258 2.114802 2.773846 4.107723 21 H 2.159151 1.108573 2.133953 2.631998 3.955014 22 H 4.662582 3.846622 2.397646 1.990347 1.014454 23 H 5.532381 4.338165 3.083246 2.031069 1.015840 24 H 5.182596 3.726956 3.187501 2.034382 2.460072 25 H 4.005805 2.502242 2.615610 2.038858 3.219883 26 H 4.029487 5.226662 5.897242 7.113862 8.022850 11 12 13 14 15 11 N 0.000000 12 O 7.070655 0.000000 13 H 8.579154 3.763507 0.000000 14 H 7.625133 4.403222 1.645651 0.000000 15 H 6.887520 2.780274 2.547939 2.354587 0.000000 16 H 5.195776 3.913448 3.491235 2.481738 2.624304 17 H 5.372396 2.838523 3.642019 3.401868 3.042769 18 H 4.658219 3.631949 4.754512 4.026536 2.454298 19 H 4.802954 2.448696 4.907284 4.684878 2.921985 20 H 2.956473 4.322667 6.057562 5.473453 4.651577 21 H 2.723660 5.087163 5.919238 4.902475 4.365230 22 H 3.193006 6.960538 9.227898 8.500181 6.944937 23 H 2.512132 7.940729 10.122543 9.318599 8.041749 24 H 1.013604 8.009739 9.351281 8.288684 7.632986 25 H 1.011673 6.736444 7.919762 6.925481 6.446015 26 H 7.885545 0.976205 4.228631 5.124979 3.582745 16 17 18 19 20 16 H 0.000000 17 H 1.750752 0.000000 18 H 2.512367 3.085417 0.000000 19 H 3.073139 2.549459 1.757918 0.000000 20 H 3.083728 2.572929 3.057208 2.494059 0.000000 21 H 2.501856 3.090870 2.501753 3.057253 1.767663 22 H 6.418031 6.504401 4.566796 4.619716 4.369925 23 H 7.018871 7.039863 5.640768 5.602847 4.581900 24 H 5.915878 6.270216 5.354819 5.694746 3.935714 25 H 4.481604 4.719416 4.411499 4.610231 2.507789 26 H 4.842307 3.659033 4.566831 3.299648 5.122989 21 22 23 24 25 21 H 0.000000 22 H 4.335258 0.000000 23 H 4.647254 1.674992 0.000000 24 H 3.432884 3.448959 2.521436 0.000000 25 H 2.119571 4.001712 3.507325 1.680446 0.000000 26 H 6.018804 7.646591 8.633222 8.843051 7.582288 26 26 H 0.000000 Framework group C1[X(C6H14N4O2)] Deg. of freedom 72 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 3.324719 1.708206 0.272980 2 6 0 2.452453 0.546837 0.455305 3 6 0 3.201007 -0.663034 -0.097453 4 8 0 4.406929 -0.727709 -0.210029 5 6 0 1.076685 0.813251 -0.194533 6 6 0 -0.084330 -0.030913 0.342167 7 6 0 -1.426931 0.350055 -0.290179 8 7 0 -2.493824 -0.468430 0.260463 9 6 0 -3.709887 -0.136477 0.037856 10 7 0 -4.752477 -0.821380 0.677298 11 7 0 -4.179163 0.872124 -0.806223 12 8 0 2.394406 -1.702033 -0.411175 13 1 0 4.288828 1.433633 0.450651 14 1 0 3.076763 2.431624 0.943679 15 1 0 2.277334 0.293520 1.521177 16 1 0 0.857494 1.875433 -0.017841 17 1 0 1.169483 0.705744 -1.282603 18 1 0 -0.167394 0.096824 1.430656 19 1 0 0.093160 -1.095490 0.165439 20 1 0 -1.354618 0.217290 -1.384039 21 1 0 -1.602454 1.431948 -0.123954 22 1 0 -4.385452 -1.632899 1.162938 23 1 0 -5.508476 -1.079965 0.049978 24 1 0 -5.016181 1.336921 -0.473420 25 1 0 -3.474368 1.529696 -1.113380 26 1 0 2.986430 -2.418299 -0.710254 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4600537 0.2841082 0.2650763 178 basis functions, 264 primitive gaussians, 178 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 702.5019738797 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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) 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) PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. SCF Done: E(RPBE+HF-PBE) = -602.577075874 A.U. after 12 cycles Convg = 0.4708D-08 -V/T = 2.0083 S**2 = 0.0000 NROrb= 178 NOA= 47 NOB= 47 NVA= 131 NVB= 131 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 2 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 6 ShMem 1 Linda. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 N Isotropic = 242.4957 Anisotropy = 38.7797 XX= 262.4457 YX= -15.9487 ZX= -7.3410 XY= 7.5531 YY= 264.2684 ZY= 11.6814 XZ= -8.7122 YZ= -7.3414 ZZ= 200.7730 Eigenvalues: 199.7046 259.4336 268.3488 2 C Isotropic = 154.2159 Anisotropy = 19.6569 XX= 155.2401 YX= 8.5447 ZX= 6.8398 XY= 8.3859 YY= 161.1287 ZY= -4.2520 XZ= 7.7158 YZ= -1.7886 ZZ= 146.2788 Eigenvalues: 139.8617 155.4655 167.3204 3 C Isotropic = 47.7741 Anisotropy = 87.8889 XX= 73.7212 YX= -36.1608 ZX= -10.2120 XY= -14.6191 YY= -20.9560 ZY= -46.1197 XZ= 0.3960 YZ= -42.0467 ZZ= 90.5571 Eigenvalues: -41.9455 78.9011 106.3667 4 O Isotropic = -50.3569 Anisotropy = 543.7319 XX= -259.9995 YX= -47.2410 ZX= 27.4681 XY= -51.2099 YY= -139.7739 ZY= -165.9487 XZ= 53.1503 YZ= -156.4998 ZZ= 248.7027 Eigenvalues: -278.3355 -184.8663 312.1310 5 C Isotropic = 173.8606 Anisotropy = 34.6317 XX= 193.9755 YX= 6.2636 ZX= 8.4073 XY= 8.2131 YY= 173.1110 ZY= -8.6103 XZ= 7.5568 YZ= -7.4009 ZZ= 154.4954 Eigenvalues: 149.2590 175.3745 196.9484 6 C Isotropic = 176.1924 Anisotropy = 33.6994 XX= 197.2272 YX= 7.7079 ZX= 0.3383 XY= 6.3722 YY= 163.8149 ZY= -9.0593 XZ= 2.3446 YZ= -9.2783 ZZ= 167.5352 Eigenvalues: 155.3580 174.5606 198.6587 7 C Isotropic = 161.6522 Anisotropy = 41.2729 XX= 183.2307 YX= 16.1925 ZX= -5.8244 XY= 10.5840 YY= 154.8412 ZY= -7.7293 XZ= 0.7648 YZ= -6.9630 ZZ= 146.8848 Eigenvalues: 141.8247 153.9645 189.1675 8 N Isotropic = 93.5099 Anisotropy = 226.0022 XX= -4.8379 YX= -52.9116 ZX= 34.4006 XY= -45.0055 YY= 114.5758 ZY= 91.5597 XZ= 55.8278 YZ= 103.0869 ZZ= 170.7919 Eigenvalues: -51.9859 88.3376 244.1781 9 C Isotropic = 76.4042 Anisotropy = 90.1411 XX= 89.5965 YX= -40.2191 ZX= 30.2816 XY= -9.4124 YY= 59.3100 ZY= 59.8365 XZ= 11.4071 YZ= 71.8777 ZZ= 80.3062 Eigenvalues: -7.6773 100.3917 136.4983 10 N Isotropic = 211.3374 Anisotropy = 95.1893 XX= 212.0587 YX= 45.0411 ZX= -42.9295 XY= 25.9798 YY= 216.5471 ZY= -14.2121 XZ= -26.3909 YZ= -34.1136 ZZ= 205.4064 Eigenvalues: 172.0410 187.1743 274.7969 11 N Isotropic = 215.9522 Anisotropy = 58.3486 XX= 173.4962 YX= -25.6016 ZX= 30.6326 XY= -13.1385 YY= 240.5615 ZY= -10.3064 XZ= -14.8693 YZ= -13.9656 ZZ= 233.7988 Eigenvalues: 167.9883 225.0170 254.8512 12 O Isotropic = 164.1266 Anisotropy = 163.5791 XX= 93.1279 YX= 159.5432 ZX= 66.2292 XY= 49.0206 YY= 204.2812 ZY= -1.1491 XZ= 27.2675 YZ= -5.6047 ZZ= 194.9708 Eigenvalues: 20.4126 198.7879 273.1794 13 H Isotropic = 30.7017 Anisotropy = 16.3413 XX= 41.3056 YX= -2.0054 ZX= 1.5779 XY= -0.4723 YY= 28.5255 ZY= 1.4125 XZ= 2.4366 YZ= 2.7017 ZZ= 22.2739 Eigenvalues: 21.3964 29.1127 41.5959 14 H Isotropic = 32.2011 Anisotropy = 14.4379 XX= 30.5598 YX= 0.7786 ZX= -1.8247 XY= -0.4626 YY= 37.5839 ZY= 8.1043 XZ= -0.9516 YZ= 6.8949 ZZ= 28.4596 Eigenvalues: 23.9906 30.7864 41.8264 15 H Isotropic = 28.6510 Anisotropy = 6.0445 XX= 28.0028 YX= 2.3214 ZX= 0.1491 XY= 2.4249 YY= 26.0852 ZY= -2.5473 XZ= -0.6903 YZ= -1.3317 ZZ= 31.8650 Eigenvalues: 24.1959 29.0765 32.6806 16 H Isotropic = 30.7448 Anisotropy = 6.8293 XX= 32.9200 YX= -0.1866 ZX= 0.8292 XY= -0.1850 YY= 35.2826 ZY= 0.9270 XZ= 0.7944 YZ= -0.6379 ZZ= 24.0319 Eigenvalues: 23.9560 32.9807 35.2977 17 H Isotropic = 29.9768 Anisotropy = 5.6364 XX= 30.5366 YX= -0.3541 ZX= 0.3001 XY= -0.0147 YY= 25.8247 ZY= -1.1942 XZ= 0.2837 YZ= -0.8652 ZZ= 33.5692 Eigenvalues: 25.6858 30.5102 33.7345 18 H Isotropic = 30.4385 Anisotropy = 6.5400 XX= 31.2126 YX= 0.4721 ZX= -0.9850 XY= 1.4880 YY= 25.4744 ZY= -0.7925 XZ= -0.3271 YZ= -0.1936 ZZ= 34.6286 Eigenvalues: 25.2961 31.2209 34.7985 19 H Isotropic = 29.2806 Anisotropy = 7.5429 XX= 31.4352 YX= -0.9467 ZX= -0.2759 XY= -1.3576 YY= 33.8256 ZY= 0.8821 XZ= -0.8296 YZ= -0.3200 ZZ= 22.5811 Eigenvalues: 22.5428 30.9898 34.3092 20 H Isotropic = 28.9844 Anisotropy = 5.6413 XX= 31.1080 YX= 1.0149 ZX= -0.2924 XY= 0.5427 YY= 23.1846 ZY= -0.2223 XZ= -0.4181 YZ= 0.0349 ZZ= 32.6607 Eigenvalues: 23.1084 31.0996 32.7453 21 H Isotropic = 29.3548 Anisotropy = 4.5796 XX= 32.3869 YX= 0.3648 ZX= 0.1007 XY= -0.4066 YY= 32.1029 ZY= 0.1428 XZ= 0.7070 YZ= -0.4325 ZZ= 23.5745 Eigenvalues: 23.5537 32.1028 32.4079 22 H Isotropic = 29.6584 Anisotropy = 13.3626 XX= 26.5338 YX= 1.0496 ZX= -0.0498 XY= -1.1273 YY= 33.2942 ZY= -7.2307 XZ= 2.1596 YZ= -6.7878 ZZ= 29.1472 Eigenvalues: 23.6726 26.7357 38.5668 23 H Isotropic = 29.8385 Anisotropy = 13.0452 XX= 34.7317 YX= 4.1898 ZX= 3.6604 XY= 5.7049 YY= 28.0707 ZY= 0.4370 XZ= 4.6852 YZ= -0.4858 ZZ= 26.7132 Eigenvalues: 23.5978 27.3825 38.5353 24 H Isotropic = 29.5251 Anisotropy = 14.2851 XX= 33.7930 YX= -5.5528 ZX= -1.1407 XY= -7.2565 YY= 30.6003 ZY= -0.1484 XZ= -3.4724 YZ= 0.4971 ZZ= 24.1821 Eigenvalues: 23.2443 26.2826 39.0486 25 H Isotropic = 29.1458 Anisotropy = 12.2663 XX= 30.6861 YX= 1.8922 ZX= -1.1764 XY= 4.3998 YY= 31.0341 ZY= -6.0558 XZ= -2.0211 YZ= -7.1037 ZZ= 25.7172 Eigenvalues: 21.2572 28.8569 37.3234 26 H Isotropic = 26.5748 Anisotropy = 13.3816 XX= 21.2579 YX= -2.0138 ZX= -0.3729 XY= -5.0340 YY= 33.3339 ZY= 3.5295 XZ= -1.5912 YZ= 3.2724 ZZ= 25.1325 Eigenvalues: 20.3039 23.9246 35.4959 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16666 -19.11206 -14.32439 -14.31126 -14.28509 Alpha occ. eigenvalues -- -14.26543 -10.30935 -10.26006 -10.21629 -10.18949 Alpha occ. eigenvalues -- -10.16727 -10.15268 -1.15001 -1.05686 -0.99958 Alpha occ. eigenvalues -- -0.91330 -0.89044 -0.88791 -0.80039 -0.74004 Alpha occ. eigenvalues -- -0.68055 -0.61876 -0.59507 -0.58566 -0.53637 Alpha occ. eigenvalues -- -0.53502 -0.52626 -0.49151 -0.48598 -0.46889 Alpha occ. eigenvalues -- -0.45980 -0.44624 -0.44170 -0.43889 -0.41501 Alpha occ. eigenvalues -- -0.40025 -0.39388 -0.36765 -0.34985 -0.34454 Alpha occ. eigenvalues -- -0.32247 -0.31920 -0.28264 -0.26484 -0.23473 Alpha occ. eigenvalues -- -0.22624 -0.21679 Alpha virt. eigenvalues -- 0.02302 0.07096 0.11077 0.11369 0.13586 Alpha virt. eigenvalues -- 0.14307 0.16382 0.16715 0.17488 0.18633 Alpha virt. eigenvalues -- 0.19495 0.20462 0.20998 0.22105 0.22858 Alpha virt. eigenvalues -- 0.25036 0.25675 0.26361 0.27739 0.29118 Alpha virt. eigenvalues -- 0.31420 0.32663 0.34581 0.37257 0.42580 Alpha virt. eigenvalues -- 0.45000 0.51424 0.69452 0.70252 0.71584 Alpha virt. eigenvalues -- 0.74034 0.74371 0.76349 0.77879 0.79059 Alpha virt. eigenvalues -- 0.79773 0.80732 0.81919 0.85947 0.88106 Alpha virt. eigenvalues -- 0.89928 0.92170 0.93901 0.94667 0.97203 Alpha virt. eigenvalues -- 0.97878 1.00042 1.00139 1.02590 1.03964 Alpha virt. eigenvalues -- 1.06441 1.08932 1.09887 1.10306 1.11569 Alpha virt. eigenvalues -- 1.13016 1.14360 1.14953 1.16798 1.18146 Alpha virt. eigenvalues -- 1.21782 1.25409 1.26843 1.27313 1.28356 Alpha virt. eigenvalues -- 1.31822 1.34981 1.37272 1.40459 1.41300 Alpha virt. eigenvalues -- 1.44265 1.46098 1.48555 1.56525 1.60230 Alpha virt. eigenvalues -- 1.63414 1.66756 1.70414 1.73579 1.82032 Alpha virt. eigenvalues -- 1.94622 1.96955 1.99297 1.99918 2.01772 Alpha virt. eigenvalues -- 2.03046 2.03695 2.05714 2.07867 2.13492 Alpha virt. eigenvalues -- 2.15000 2.17049 2.18270 2.21829 2.22697 Alpha virt. eigenvalues -- 2.24814 2.25562 2.27400 2.28777 2.32530 Alpha virt. eigenvalues -- 2.32604 2.34461 2.38186 2.40909 2.43217 Alpha virt. eigenvalues -- 2.46128 2.50237 2.51373 2.57550 2.59963 Alpha virt. eigenvalues -- 2.60086 2.62120 2.64087 2.65122 2.67559 Alpha virt. eigenvalues -- 2.70225 2.70934 2.72207 2.75265 2.77850 Alpha virt. eigenvalues -- 2.84945 2.87710 2.88200 2.90807 2.93276 Alpha virt. eigenvalues -- 2.95634 2.98374 3.05753 3.15458 3.18879 Alpha virt. eigenvalues -- 3.44064 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.495502 2 C -0.168451 3 C 0.692348 4 O -0.500853 5 C -0.254082 6 C -0.313098 7 C -0.132433 8 N -0.587205 9 C 0.691969 10 N -0.564631 11 N -0.570229 12 O -0.463522 13 H 0.203942 14 H 0.189196 15 H 0.178731 16 H 0.155249 17 H 0.163249 18 H 0.150598 19 H 0.185397 20 H 0.150691 21 H 0.113270 22 H 0.229203 23 H 0.211967 24 H 0.224672 25 H 0.224691 26 H 0.284833 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.102363 2 C 0.010280 3 C 0.692348 4 O -0.500853 5 C 0.064416 6 C 0.022897 7 C 0.131528 8 N -0.587205 9 C 0.691969 10 N -0.123461 11 N -0.120867 12 O -0.178689 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3937.2475 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7048 Y= 0.4952 Z= 0.2966 Tot= 2.7657 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H14N4O2\MILO\20-Dec-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_arginine_3362\\0,1 \N,0,3.3321165761,-1.5209003806,0.7937908306\C,0,1.930263871,-1.626691 75,0.3857651111\C,0,1.8915301691,-2.5311835987,-0.8430777863\O,0,2.744 36826,-3.3489687852,-1.1169340739\C,0,1.3343920834,-0.2172295406,0.175 155129\C,0,-0.1921797736,-0.1220748143,0.2707583298\C,0,-0.6990254093, 1.3175148116,0.1356162385\N,0,-2.1474295309,1.3544523686,0.2458268064\ C,0,-2.7303939522,2.4834978809,0.4006296555\N,0,-4.1077958348,2.532757 6983,0.6561904929\N,0,-2.1569706317,3.7555463102,0.345468743\O,0,0.776 3704099,-2.3790647266,-1.5926278035\H,0,3.78681627,-2.4227096761,0.665 5335086\H,0,3.3845126138,-1.2816866511,1.7810530318\H,0,1.2960784346,- 2.1520893774,1.1291934082\H,0,1.7812445728,0.4207628128,0.9502587367\H ,0,1.6930103259,0.1821299146,-0.7819079701\H,0,-0.5314414638,-0.517524 9559,1.2385112714\H,0,-0.6701051912,-0.732391948,-0.5007067867\H,0,-0. 3687467148,1.7203006686,-0.8380698564\H,0,-0.2054587627,1.9408029053,0 .9081688111\H,0,-4.5127030702,1.6093420037,0.5445218842\H,0,-4.5978681 112,3.2192583541,0.0900838995\H,0,-2.5718542095,4.4266519502,0.9817721 185\H,0,-1.146143204,3.766796563,0.3852520767\H,0,0.8497831692,-3.0313 643777,-2.3151872908\\Version=IA64L-G03RevC.02\State=1-A\HF=-602.57707 59\RMSD=4.708e-09\Dipole=-0.6726297,0.7873258,0.3342349\PG=C01 [X(C6H1 4N4O2)]\\@ THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 2 minutes 9.4 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 20 22:49:45 2006.