Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-999.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 1000. 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-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------- caffeine_9684 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.3131 2.4372 0. C 3.0485 -0.2908 0. C -0.9789 -3.0042 0. C 0.11 2.7094 0. C -0.5229 0.644 0. C 0.8729 0.6903 0. C -1.0954 -0.6269 0. C 1.0125 -1.6094 0. N 1.2342 1.9841 0. N -0.9813 1.9175 0. N 1.6373 -0.4195 0. N -0.3323 -1.7333 0. O -2.3196 -0.6691 0. O 1.7153 -2.6173 0. H -2.4694 3.0543 -0.8871 H -2.4694 3.0543 0.8871 H -3.0856 1.6711 0. H 3.4663 -0.7706 -0.8878 H 3.4663 -0.7706 0.8878 H 3.4428 0.7288 0. H -1.6097 -3.1147 -0.886 H -1.6097 -3.1147 0.886 H -0.329 -3.8819 0. H 0.1102 3.7323 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.4296 estimate D2E/DX2 ! ! R2 R(1,15) 1.0919 estimate D2E/DX2 ! ! R3 R(1,16) 1.0919 estimate D2E/DX2 ! ! R4 R(1,17) 1.088 estimate D2E/DX2 ! ! R5 R(2,11) 1.4171 estimate D2E/DX2 ! ! R6 R(2,18) 1.0922 estimate D2E/DX2 ! ! R7 R(2,19) 1.0922 estimate D2E/DX2 ! ! R8 R(2,20) 1.0932 estimate D2E/DX2 ! ! R9 R(3,12) 1.4259 estimate D2E/DX2 ! ! R10 R(3,21) 1.0932 estimate D2E/DX2 ! ! R11 R(3,22) 1.0932 estimate D2E/DX2 ! ! R12 R(3,23) 1.0921 estimate D2E/DX2 ! ! R13 R(4,9) 1.3379 estimate D2E/DX2 ! ! R14 R(4,10) 1.3483 estimate D2E/DX2 ! ! R15 R(4,24) 1.0229 estimate D2E/DX2 ! ! R16 R(5,6) 1.3966 estimate D2E/DX2 ! ! R17 R(5,7) 1.3939 estimate D2E/DX2 ! ! R18 R(5,10) 1.3535 estimate D2E/DX2 ! ! R19 R(6,9) 1.3433 estimate D2E/DX2 ! ! R20 R(6,11) 1.3476 estimate D2E/DX2 ! ! R21 R(7,12) 1.344 estimate D2E/DX2 ! ! R22 R(7,13) 1.2249 estimate D2E/DX2 ! ! R23 R(8,11) 1.344 estimate D2E/DX2 ! ! R24 R(8,12) 1.3505 estimate D2E/DX2 ! ! R25 R(8,14) 1.2287 estimate D2E/DX2 ! ! A1 A(10,1,15) 109.8044 estimate D2E/DX2 ! ! A2 A(10,1,16) 109.8044 estimate D2E/DX2 ! ! A3 A(10,1,17) 113.9214 estimate D2E/DX2 ! ! A4 A(15,1,16) 108.6733 estimate D2E/DX2 ! ! A5 A(15,1,17) 107.2374 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.2374 estimate D2E/DX2 ! ! A7 A(11,2,18) 109.9405 estimate D2E/DX2 ! ! A8 A(11,2,19) 109.9405 estimate D2E/DX2 ! ! A9 A(11,2,20) 116.3534 estimate D2E/DX2 ! ! A10 A(18,2,19) 108.7481 estimate D2E/DX2 ! ! A11 A(18,2,20) 105.7682 estimate D2E/DX2 ! ! A12 A(19,2,20) 105.7682 estimate D2E/DX2 ! ! A13 A(12,3,21) 110.5938 estimate D2E/DX2 ! ! A14 A(12,3,22) 110.5938 estimate D2E/DX2 ! ! A15 A(12,3,23) 116.5158 estimate D2E/DX2 ! ! A16 A(21,3,22) 108.2808 estimate D2E/DX2 ! ! A17 A(21,3,23) 105.1969 estimate D2E/DX2 ! ! A18 A(22,3,23) 105.1969 estimate D2E/DX2 ! ! A19 A(9,4,10) 111.2047 estimate D2E/DX2 ! ! A20 A(9,4,24) 122.8177 estimate D2E/DX2 ! ! A21 A(10,4,24) 125.9777 estimate D2E/DX2 ! ! A22 A(6,5,7) 116.1499 estimate D2E/DX2 ! ! A23 A(6,5,10) 107.8966 estimate D2E/DX2 ! ! A24 A(7,5,10) 135.9535 estimate D2E/DX2 ! ! A25 A(5,6,9) 107.5025 estimate D2E/DX2 ! ! A26 A(5,6,11) 122.6582 estimate D2E/DX2 ! ! A27 A(9,6,11) 129.8393 estimate D2E/DX2 ! ! A28 A(5,7,12) 121.1554 estimate D2E/DX2 ! ! A29 A(5,7,13) 116.2243 estimate D2E/DX2 ! ! A30 A(12,7,13) 122.6203 estimate D2E/DX2 ! ! A31 A(11,8,12) 122.9673 estimate D2E/DX2 ! ! A32 A(11,8,14) 117.4089 estimate D2E/DX2 ! ! A33 A(12,8,14) 119.6238 estimate D2E/DX2 ! ! A34 A(4,9,6) 107.2262 estimate D2E/DX2 ! ! A35 A(1,10,4) 122.7166 estimate D2E/DX2 ! ! A36 A(1,10,5) 131.1134 estimate D2E/DX2 ! ! A37 A(4,10,5) 106.17 estimate D2E/DX2 ! ! A38 A(2,11,6) 119.3471 estimate D2E/DX2 ! ! A39 A(2,11,8) 122.9142 estimate D2E/DX2 ! ! A40 A(6,11,8) 117.7386 estimate D2E/DX2 ! ! A41 A(3,12,7) 118.4396 estimate D2E/DX2 ! ! A42 A(3,12,8) 122.2297 estimate D2E/DX2 ! ! A43 A(7,12,8) 119.3306 estimate D2E/DX2 ! ! D1 D(15,1,10,4) 59.7153 estimate D2E/DX2 ! ! D2 D(15,1,10,5) -120.2847 estimate D2E/DX2 ! ! D3 D(16,1,10,4) -59.7153 estimate D2E/DX2 ! ! D4 D(16,1,10,5) 120.2847 estimate D2E/DX2 ! ! D5 D(17,1,10,4) 180.0 estimate D2E/DX2 ! ! D6 D(17,1,10,5) 0.0 estimate D2E/DX2 ! ! D7 D(18,2,11,6) -120.1542 estimate D2E/DX2 ! ! D8 D(18,2,11,8) 59.8458 estimate D2E/DX2 ! ! D9 D(19,2,11,6) 120.1542 estimate D2E/DX2 ! ! D10 D(19,2,11,8) -59.8458 estimate D2E/DX2 ! ! D11 D(20,2,11,6) 0.0 estimate D2E/DX2 ! ! D12 D(20,2,11,8) 180.0 estimate D2E/DX2 ! ! D13 D(21,3,12,7) 59.972 estimate D2E/DX2 ! ! D14 D(21,3,12,8) -120.028 estimate D2E/DX2 ! ! D15 D(22,3,12,7) -59.972 estimate D2E/DX2 ! ! D16 D(22,3,12,8) 120.028 estimate D2E/DX2 ! ! D17 D(23,3,12,7) 180.0 estimate D2E/DX2 ! ! D18 D(23,3,12,8) 0.0 estimate D2E/DX2 ! ! D19 D(10,4,9,6) 0.0 estimate D2E/DX2 ! ! D20 D(24,4,9,6) 180.0 estimate D2E/DX2 ! ! D21 D(9,4,10,1) 180.0 estimate D2E/DX2 ! ! D22 D(9,4,10,5) 0.0 estimate D2E/DX2 ! ! D23 D(24,4,10,1) 0.0 estimate D2E/DX2 ! ! D24 D(24,4,10,5) 180.0 estimate D2E/DX2 ! ! D25 D(7,5,6,9) 180.0 estimate D2E/DX2 ! ! D26 D(7,5,6,11) 0.0 estimate D2E/DX2 ! ! D27 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D28 D(10,5,6,11) 180.0 estimate D2E/DX2 ! ! D29 D(6,5,7,12) 0.0 estimate D2E/DX2 ! ! D30 D(6,5,7,13) 180.0 estimate D2E/DX2 ! ! D31 D(10,5,7,12) 180.0 estimate D2E/DX2 ! ! D32 D(10,5,7,13) 0.0 estimate D2E/DX2 ! ! D33 D(6,5,10,1) 180.0 estimate D2E/DX2 ! ! D34 D(6,5,10,4) 0.0 estimate D2E/DX2 ! ! D35 D(7,5,10,1) 0.0 estimate D2E/DX2 ! ! D36 D(7,5,10,4) 180.0 estimate D2E/DX2 ! ! D37 D(5,6,9,4) 0.0 estimate D2E/DX2 ! ! D38 D(11,6,9,4) 180.0 estimate D2E/DX2 ! ! D39 D(5,6,11,2) 180.0 estimate D2E/DX2 ! ! D40 D(5,6,11,8) 0.0 estimate D2E/DX2 ! ! D41 D(9,6,11,2) 0.0 estimate D2E/DX2 ! ! D42 D(9,6,11,8) 180.0 estimate D2E/DX2 ! ! D43 D(5,7,12,3) 180.0 estimate D2E/DX2 ! ! D44 D(5,7,12,8) 0.0 estimate D2E/DX2 ! ! D45 D(13,7,12,3) 0.0 estimate D2E/DX2 ! ! D46 D(13,7,12,8) 180.0 estimate D2E/DX2 ! ! D47 D(12,8,11,2) 180.0 estimate D2E/DX2 ! ! D48 D(12,8,11,6) 0.0 estimate D2E/DX2 ! ! D49 D(14,8,11,2) 0.0 estimate D2E/DX2 ! ! D50 D(14,8,11,6) 180.0 estimate D2E/DX2 ! ! D51 D(11,8,12,3) 180.0 estimate D2E/DX2 ! ! D52 D(11,8,12,7) 0.0 estimate D2E/DX2 ! ! D53 D(14,8,12,3) 0.0 estimate D2E/DX2 ! ! D54 D(14,8,12,7) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 132 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.015708 0.000000 3 C 5.602582 4.856181 0.000000 4 C 2.438341 4.199522 5.816436 0.000000 5 C 2.533847 3.691714 3.676588 2.160194 0.000000 6 C 3.633491 2.386586 4.132613 2.158421 1.396568 7 C 3.297196 4.157508 2.380153 3.547377 1.393895 8 C 5.237804 2.425696 2.431284 4.412090 2.726768 9 N 3.576120 2.909786 5.457192 1.337866 2.209812 10 N 1.429608 4.595202 4.921701 1.348348 1.353489 11 N 4.875079 1.417057 3.677659 3.481761 2.407799 12 N 4.616995 3.675679 1.425931 4.464663 2.384928 13 O 3.106307 5.381413 2.692614 4.161396 2.225390 14 O 6.463434 2.681422 2.721839 5.563337 3.955454 15 H 1.091874 6.513360 6.301901 2.749401 3.222632 16 H 1.091874 6.513360 6.301901 2.749401 3.222632 17 H 1.087964 6.440205 5.128023 3.360049 2.760863 18 H 6.669305 1.092224 5.053411 4.915622 4.324696 19 H 6.669305 1.092224 5.053411 4.915622 4.324696 20 H 6.004083 1.093186 5.786771 3.876897 3.966607 21 H 5.665983 5.518898 1.093213 6.136978 4.011727 22 H 5.665983 5.518898 1.093213 6.136978 4.011727 23 H 6.623268 4.929859 1.092121 6.605903 4.530052 24 H 2.747666 4.981861 6.823970 1.022900 3.152525 6 7 8 9 10 6 C 0.000000 7 C 2.368379 0.000000 8 C 2.303933 2.325629 0.000000 9 N 1.343300 3.499194 3.600332 0.000000 10 N 2.223528 2.546957 4.051452 2.216501 0.000000 11 N 1.347577 2.740559 1.343963 2.437167 3.509791 12 N 2.706722 1.344040 1.350496 4.033979 3.708037 13 O 3.469874 1.224927 3.462233 4.434971 2.912309 14 O 3.413188 3.444086 1.228735 4.626482 5.275989 15 H 4.188844 4.028158 5.887331 3.955873 2.072125 16 H 4.188844 4.028158 5.887331 3.955873 2.072125 17 H 4.078197 3.040016 5.249391 4.331125 2.118677 18 H 3.106146 4.649510 2.740969 3.654974 5.272117 19 H 3.106146 4.649510 2.740969 3.654974 5.272117 20 H 2.570188 4.736368 3.372468 2.540412 4.581012 21 H 4.628858 2.690474 3.150692 5.905127 5.148099 22 H 4.628858 2.690474 3.150692 5.905127 5.148099 23 H 4.727534 3.344009 2.638916 6.070712 5.835969 24 H 3.136156 4.522842 5.417371 2.078360 2.117751 11 12 13 14 15 11 N 0.000000 12 N 2.367571 0.000000 13 O 3.964765 2.254303 0.000000 14 O 2.199184 2.230274 4.480614 0.000000 15 H 5.451534 5.317448 3.830547 7.103922 0.000000 16 H 5.451534 5.317448 3.830547 7.103922 1.774200 17 H 5.164919 4.378424 2.462375 6.437314 1.754962 18 H 2.063177 4.018002 5.854497 2.695272 7.061331 19 H 2.063177 4.018002 5.854497 2.695272 7.280980 20 H 2.139725 4.507030 5.929534 3.765719 6.414749 21 H 4.311857 2.079666 2.696278 3.476784 6.228615 22 H 4.311857 2.079666 2.696278 3.476784 6.476074 23 H 3.981777 2.148603 3.779494 2.403825 7.312943 24 H 4.423740 5.483483 5.027549 6.549333 2.810866 16 17 18 19 20 16 H 0.000000 17 H 1.754962 0.000000 18 H 7.280980 7.048225 0.000000 19 H 7.061331 7.048225 1.775600 0.000000 20 H 6.414749 6.596055 1.742682 1.742682 0.000000 21 H 6.476074 5.085977 5.591117 5.865744 6.409777 22 H 6.228615 5.085977 5.865744 5.591117 6.409777 23 H 7.312943 6.199569 4.987252 4.987252 5.956931 24 H 2.810866 3.802852 5.685746 5.685746 4.486339 21 22 23 24 21 H 0.000000 22 H 1.772000 0.000000 23 H 1.736025 1.736025 0.000000 24 H 7.115087 7.115087 7.626856 0.000000 Framework group CS[SG(C8H4N4O2),X(H6)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270204 3.443803 0.000000 2 6 0 -2.195999 -2.043144 0.000000 3 6 0 2.642715 -1.631639 0.000000 4 6 0 -1.788076 2.136519 0.000000 5 6 0 -0.000000 0.924404 0.000000 6 6 0 -1.116365 0.085279 0.000000 7 6 0 1.242858 0.293336 0.000000 8 6 0 0.216841 -1.793728 0.000000 9 7 0 -2.209056 0.866613 0.000000 10 7 0 -0.441413 2.203891 0.000000 11 7 0 -1.015971 -1.258553 0.000000 12 7 0 1.342133 -1.047032 0.000000 13 8 0 2.222975 1.028058 0.000000 14 8 0 0.301329 -3.019556 0.000000 15 1 0 0.005029 4.022530 0.887100 16 1 0 0.005029 4.022530 -0.887100 17 1 0 1.352343 3.331380 0.000000 18 1 0 -2.220623 -2.678878 0.887800 19 1 0 -2.220623 -2.678878 -0.887800 20 1 0 -3.142468 -1.496104 0.000000 21 1 0 3.203397 -1.322195 0.886000 22 1 0 3.203397 -1.322195 -0.886000 23 1 0 2.686775 -2.722870 0.000000 24 1 0 -2.429609 2.933237 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1143883 0.7158847 0.4394832 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 942.7527014205 Hartrees. NAtoms= 24 NActive= 24 NUniq= 21 SFac= 1.40D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (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) = -680.333134904 A.U. after 15 cycles Convg = 0.8668D-08 -V/T = 2.0077 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (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 -- -19.10468 -19.10186 -14.41913 -14.39704 -14.39613 Alpha occ. eigenvalues -- -14.32774 -10.31740 -10.28747 -10.25570 -10.25565 Alpha occ. eigenvalues -- -10.23858 -10.22014 -10.22005 -10.21891 -1.08793 Alpha occ. eigenvalues -- -1.04986 -1.03632 -0.97878 -0.95541 -0.90436 Alpha occ. eigenvalues -- -0.80148 -0.74906 -0.73937 -0.71747 -0.66635 Alpha occ. eigenvalues -- -0.65076 -0.62196 -0.57957 -0.54759 -0.51887 Alpha occ. eigenvalues -- -0.51637 -0.49999 -0.48981 -0.47077 -0.46518 Alpha occ. eigenvalues -- -0.45657 -0.42311 -0.42020 -0.41966 -0.40766 Alpha occ. eigenvalues -- -0.39276 -0.39245 -0.38032 -0.37965 -0.32337 Alpha occ. eigenvalues -- -0.28796 -0.27721 -0.26601 -0.26598 -0.24151 Alpha occ. eigenvalues -- -0.21291 Alpha virt. eigenvalues -- -0.02815 0.02968 0.04362 0.09770 0.11313 Alpha virt. eigenvalues -- 0.12333 0.12578 0.13352 0.13496 0.13737 Alpha virt. eigenvalues -- 0.15471 0.16075 0.16375 0.17609 0.17860 Alpha virt. eigenvalues -- 0.19504 0.20130 0.21339 0.24232 0.27658 Alpha virt. eigenvalues -- 0.28474 0.30339 0.31851 0.33871 0.35459 Alpha virt. eigenvalues -- 0.39288 0.40371 0.44466 0.45746 0.47476 Alpha virt. eigenvalues -- 0.49177 0.50552 0.51788 0.52259 0.52828 Alpha virt. eigenvalues -- 0.53891 0.56216 0.58132 0.58238 0.59097 Alpha virt. eigenvalues -- 0.62444 0.63558 0.66829 0.67447 0.68483 Alpha virt. eigenvalues -- 0.69142 0.69985 0.70472 0.71312 0.73979 Alpha virt. eigenvalues -- 0.75475 0.76494 0.78896 0.79771 0.80618 Alpha virt. eigenvalues -- 0.82199 0.82532 0.84545 0.84698 0.85492 Alpha virt. eigenvalues -- 0.87125 0.87452 0.88382 0.89232 0.90147 Alpha virt. eigenvalues -- 0.90498 0.93621 0.93961 0.94542 0.96031 Alpha virt. eigenvalues -- 0.96688 0.99674 1.02865 1.05366 1.06504 Alpha virt. eigenvalues -- 1.08854 1.10280 1.13283 1.17838 1.18365 Alpha virt. eigenvalues -- 1.19169 1.21860 1.24517 1.29428 1.29570 Alpha virt. eigenvalues -- 1.30013 1.31851 1.33892 1.34843 1.37265 Alpha virt. eigenvalues -- 1.39489 1.42127 1.42613 1.47005 1.47808 Alpha virt. eigenvalues -- 1.47986 1.50015 1.53034 1.61946 1.63171 Alpha virt. eigenvalues -- 1.66402 1.74302 1.75324 1.78414 1.78536 Alpha virt. eigenvalues -- 1.80889 1.81520 1.83992 1.84868 1.86104 Alpha virt. eigenvalues -- 1.87572 1.88059 1.92721 1.93189 1.96755 Alpha virt. eigenvalues -- 1.97778 1.98046 1.98937 2.02771 2.03866 Alpha virt. eigenvalues -- 2.06007 2.07953 2.08565 2.11255 2.12077 Alpha virt. eigenvalues -- 2.13233 2.14474 2.19237 2.21795 2.23417 Alpha virt. eigenvalues -- 2.26254 2.27746 2.28569 2.29769 2.31260 Alpha virt. eigenvalues -- 2.33844 2.35282 2.36253 2.36700 2.40444 Alpha virt. eigenvalues -- 2.45784 2.46425 2.47396 2.50864 2.54681 Alpha virt. eigenvalues -- 2.58069 2.58957 2.62556 2.63342 2.69672 Alpha virt. eigenvalues -- 2.70495 2.76039 2.76052 2.79097 2.79505 Alpha virt. eigenvalues -- 2.86783 2.94409 2.95513 3.00544 3.05792 Alpha virt. eigenvalues -- 3.10865 3.16086 3.26331 3.44491 3.61274 Alpha virt. eigenvalues -- 4.00550 4.07763 4.12764 4.18655 4.19030 Alpha virt. eigenvalues -- 4.21579 4.26551 4.28451 4.38050 4.41708 Alpha virt. eigenvalues -- 4.54774 4.64549 4.73534 4.88546 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.358738 2 C -0.336494 3 C -0.333440 4 C 0.212088 5 C 0.246315 6 C 0.480940 7 C 0.642245 8 C 0.759884 9 N -0.524821 10 N -0.484854 11 N -0.539556 12 N -0.528590 13 O -0.564118 14 O -0.552382 15 H 0.176077 16 H 0.176077 17 H 0.230011 18 H 0.179309 19 H 0.179309 20 H 0.203200 21 H 0.180218 22 H 0.180218 23 H 0.208275 24 H 0.168827 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.223427 2 C 0.225325 3 C 0.235270 4 C 0.380915 5 C 0.246315 6 C 0.480940 7 C 0.642245 8 C 0.759884 9 N -0.524821 10 N -0.484854 11 N -0.539556 12 N -0.528590 13 O -0.564118 14 O -0.552382 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2483.9904 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1976 Y= 3.3227 Z= 0.0000 Tot= 3.5319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.052536200 RMS 0.015213311 Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01300 0.01349 0.01466 0.01852 0.01960 Eigenvalues --- 0.02019 0.02232 0.02241 0.02306 0.02323 Eigenvalues --- 0.02367 0.02396 0.02400 0.02407 0.02423 Eigenvalues --- 0.06983 0.07114 0.07295 0.07539 0.07710 Eigenvalues --- 0.07726 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.23653 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.34444 0.34444 0.34447 0.34557 Eigenvalues --- 0.34557 0.34569 0.34597 0.34597 0.35049 Eigenvalues --- 0.39880 0.41046 0.41580 0.42907 0.43879 Eigenvalues --- 0.44814 0.49134 0.51466 0.52388 0.53254 Eigenvalues --- 0.55695 0.55713 0.56056 0.56541 0.91615 Eigenvalues --- 0.932331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=5.506D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.132D-01. Angle between NR and scaled steps= 10.44 degrees. Angle between quadratic step and forces= 16.08 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03579827 RMS(Int)= 0.00085532 Iteration 2 RMS(Cart)= 0.00148447 RMS(Int)= 0.00011266 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00011266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70157 0.01921 0.00000 0.03080 0.03080 2.73237 R2 2.06334 0.00247 0.00000 0.00442 0.00442 2.06777 R3 2.06334 0.00247 0.00000 0.00442 0.00442 2.06777 R4 2.05595 0.00055 0.00000 0.00097 0.00097 2.05693 R5 2.67785 0.02533 0.00000 0.03945 0.03945 2.71730 R6 2.06400 0.00212 0.00000 0.00380 0.00380 2.06780 R7 2.06400 0.00212 0.00000 0.00380 0.00380 2.06780 R8 2.06582 -0.00265 0.00000 -0.00474 -0.00474 2.06108 R9 2.69462 0.01617 0.00000 0.02571 0.02571 2.72032 R10 2.06587 0.00083 0.00000 0.00149 0.00149 2.06737 R11 2.06587 0.00083 0.00000 0.00149 0.00149 2.06737 R12 2.06381 -0.00289 0.00000 -0.00517 -0.00517 2.05864 R13 2.52820 -0.00796 0.00000 -0.01020 -0.01018 2.51802 R14 2.54801 0.01647 0.00000 0.02195 0.02191 2.56992 R15 1.93300 0.04866 0.00000 0.07464 0.07464 2.00764 R16 2.63913 0.00066 0.00000 -0.00208 -0.00221 2.63692 R17 2.63408 0.04027 0.00000 0.05812 0.05826 2.69234 R18 2.55772 0.01384 0.00000 0.01876 0.01872 2.57644 R19 2.53847 0.01435 0.00000 0.01788 0.01793 2.55640 R20 2.54655 0.03617 0.00000 0.04564 0.04536 2.59191 R21 2.53987 0.05178 0.00000 0.06812 0.06840 2.60826 R22 2.31478 0.03827 0.00000 0.03341 0.03341 2.34818 R23 2.53972 0.04256 0.00000 0.05593 0.05578 2.59551 R24 2.55207 0.05254 0.00000 0.07139 0.07153 2.62360 R25 2.32197 0.01465 0.00000 0.01297 0.01297 2.33494 A1 1.91645 0.00278 0.00000 0.00778 0.00773 1.92418 A2 1.91645 0.00278 0.00000 0.00778 0.00773 1.92418 A3 1.98830 -0.01560 0.00000 -0.04247 -0.04250 1.94581 A4 1.89671 -0.00062 0.00000 -0.00032 -0.00038 1.89632 A5 1.87165 0.00560 0.00000 0.01437 0.01435 1.88600 A6 1.87165 0.00560 0.00000 0.01437 0.01435 1.88600 A7 1.91882 0.00475 0.00000 0.01289 0.01285 1.93167 A8 1.91882 0.00475 0.00000 0.01289 0.01285 1.93167 A9 2.03075 -0.02622 0.00000 -0.07061 -0.07058 1.96017 A10 1.89801 -0.00363 0.00000 -0.00900 -0.00910 1.88891 A11 1.84600 0.01067 0.00000 0.02826 0.02828 1.87428 A12 1.84600 0.01067 0.00000 0.02826 0.02828 1.87428 A13 1.93023 0.00040 0.00000 0.00108 0.00098 1.93121 A14 1.93023 0.00040 0.00000 0.00108 0.00098 1.93121 A15 2.03358 -0.02417 0.00000 -0.06480 -0.06499 1.96860 A16 1.88986 -0.00034 0.00000 -0.00086 -0.00086 1.88899 A17 1.83603 0.01285 0.00000 0.03441 0.03424 1.87027 A18 1.83603 0.01285 0.00000 0.03441 0.03424 1.87027 A19 1.94089 0.01275 0.00000 0.02847 0.02841 1.96929 A20 2.14357 -0.00079 0.00000 0.00073 0.00076 2.14434 A21 2.19872 -0.01196 0.00000 -0.02920 -0.02917 2.16955 A22 2.02720 0.03175 0.00000 0.06284 0.06287 2.09007 A23 1.88315 -0.01631 0.00000 -0.03313 -0.03320 1.84995 A24 2.37284 -0.01544 0.00000 -0.02971 -0.02967 2.34316 A25 1.87627 0.02302 0.00000 0.05036 0.05059 1.92686 A26 2.14079 -0.00607 0.00000 -0.01833 -0.01876 2.12203 A27 2.26612 -0.01695 0.00000 -0.03203 -0.03183 2.23430 A28 2.11456 -0.03752 0.00000 -0.08063 -0.08019 2.03437 A29 2.02850 0.04401 0.00000 0.09483 0.09461 2.12311 A30 2.14013 -0.00649 0.00000 -0.01420 -0.01442 2.12571 A31 2.14618 -0.02869 0.00000 -0.05660 -0.05661 2.08957 A32 2.04917 0.01622 0.00000 0.03234 0.03235 2.08152 A33 2.08783 0.01247 0.00000 0.02425 0.02426 2.11209 A34 1.87145 -0.01902 0.00000 -0.04480 -0.04477 1.82668 A35 2.14181 0.01224 0.00000 0.02641 0.02647 2.16828 A36 2.28836 -0.01181 0.00000 -0.02551 -0.02545 2.26291 A37 1.85302 -0.00043 0.00000 -0.00091 -0.00103 1.85199 A38 2.08300 0.00754 0.00000 0.01670 0.01692 2.09992 A39 2.14526 -0.02128 0.00000 -0.04552 -0.04530 2.09996 A40 2.05493 0.01374 0.00000 0.02882 0.02839 2.08331 A41 2.06716 -0.01032 0.00000 -0.02532 -0.02552 2.04164 A42 2.13331 -0.01647 0.00000 -0.03858 -0.03878 2.09453 A43 2.08271 0.02679 0.00000 0.06389 0.06430 2.14702 D1 1.04223 0.00134 0.00000 0.00460 0.00462 1.04684 D2 -2.09936 0.00134 0.00000 0.00460 0.00462 -2.09475 D3 -1.04223 -0.00134 0.00000 -0.00460 -0.00462 -1.04684 D4 2.09936 -0.00134 0.00000 -0.00460 -0.00462 2.09475 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -2.09709 0.00073 0.00000 0.00250 0.00255 -2.09454 D8 1.04451 0.00073 0.00000 0.00250 0.00255 1.04706 D9 2.09709 -0.00073 0.00000 -0.00250 -0.00255 2.09454 D10 -1.04451 -0.00073 0.00000 -0.00250 -0.00255 -1.04706 D11 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 1.04671 0.00005 0.00000 0.00016 0.00010 1.04681 D14 -2.09488 0.00005 0.00000 0.00016 0.00010 -2.09479 D15 -1.04671 -0.00005 0.00000 -0.00016 -0.00010 -1.04681 D16 2.09488 -0.00005 0.00000 -0.00016 -0.00010 2.09479 D17 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D44 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.052536 0.002500 NO RMS Force 0.015213 0.001667 NO Maximum Displacement 0.171944 0.010000 NO RMS Displacement 0.035468 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.061571 0.000000 3 C 5.630609 4.887958 0.000000 4 C 2.480423 4.213058 5.849448 0.000000 5 C 2.542752 3.728786 3.697318 2.176545 0.000000 6 C 3.627282 2.437200 4.173990 2.125558 1.395400 7 C 3.281660 4.259529 2.404154 3.590989 1.424727 8 C 5.296225 2.438865 2.449248 4.453259 2.775935 9 N 3.620985 2.935811 5.514489 1.332477 2.256816 10 N 1.445906 4.627130 4.958348 1.359944 1.363396 11 N 4.889204 1.437931 3.705468 3.469931 2.415189 12 N 4.623754 3.709311 1.439533 4.476696 2.386100 13 O 3.178619 5.502090 2.697497 4.288597 2.330575 14 O 6.528357 2.708263 2.751327 5.611263 4.011523 15 H 1.094215 6.571655 6.331105 2.805238 3.239628 16 H 1.094215 6.571655 6.331105 2.805238 3.239628 17 H 1.088479 6.433001 5.101143 3.373099 2.714924 18 H 6.720380 1.094235 5.089926 4.934069 4.366849 19 H 6.720380 1.094235 5.089926 4.934069 4.366849 20 H 5.990118 1.090676 5.785065 3.828718 3.944726 21 H 5.701440 5.554515 1.094003 6.179859 4.038658 22 H 5.701440 5.554515 1.094003 6.179859 4.038658 23 H 6.619093 4.875434 1.089384 6.577048 4.500312 24 H 2.790307 5.038134 6.892564 1.062397 3.201054 6 7 8 9 10 6 C 0.000000 7 C 2.439291 0.000000 8 C 2.369653 2.433253 0.000000 9 N 1.352787 3.591615 3.661221 0.000000 10 N 2.203274 2.568994 4.106295 2.243045 0.000000 11 N 1.371580 2.821600 1.373483 2.448822 3.513238 12 N 2.734458 1.380233 1.388350 4.076413 3.721417 13 O 3.580202 1.242605 3.566735 4.587241 3.029180 14 O 3.491488 3.553016 1.235598 4.694031 5.337772 15 H 4.192792 4.017418 5.952806 4.011014 2.093568 16 H 4.192792 4.017418 5.952806 4.011014 2.093568 17 H 4.026900 2.946904 5.248869 4.341060 2.104370 18 H 3.161624 4.756697 2.752859 3.684605 5.309797 19 H 3.161624 4.756697 2.752859 3.684605 5.309797 20 H 2.550303 4.782530 3.360824 2.496472 4.548991 21 H 4.672950 2.703817 3.173924 5.969908 5.193471 22 H 4.672950 2.703817 3.173924 5.969908 5.193471 23 H 4.705149 3.343788 2.563542 6.056053 5.824470 24 H 3.148577 4.592228 5.500272 2.107235 2.146337 11 12 13 14 15 11 N 0.000000 12 N 2.388492 0.000000 13 O 4.064171 2.292676 0.000000 14 O 2.252165 2.285163 4.577177 0.000000 15 H 5.475701 5.328654 3.895579 7.176130 0.000000 16 H 5.475701 5.328654 3.895579 7.176130 1.777759 17 H 5.126182 4.325763 2.457415 6.442622 1.766506 18 H 2.091922 4.059149 5.975100 2.718519 7.125304 19 H 2.091922 4.059149 5.975100 2.718519 7.343161 20 H 2.109005 4.497393 6.004854 3.783387 6.416274 21 H 4.342613 2.092814 2.687297 3.505733 6.263964 22 H 4.342613 2.092814 2.687297 3.505733 6.510662 23 H 3.934001 2.115191 3.777301 2.338018 7.310966 24 H 4.456251 5.532643 5.174350 6.639819 2.862279 16 17 18 19 20 16 H 0.000000 17 H 1.766506 0.000000 18 H 7.343161 7.045934 0.000000 19 H 7.125304 7.045934 1.773049 0.000000 20 H 6.416274 6.533733 1.760753 1.760753 0.000000 21 H 6.510662 5.070737 5.631669 5.904137 6.410858 22 H 6.263964 5.070737 5.904137 5.631669 6.410858 23 H 7.310966 6.151592 4.938380 4.938380 5.879766 24 H 2.862279 3.834586 5.745800 5.745800 4.483161 21 22 23 24 21 H 0.000000 22 H 1.772727 0.000000 23 H 1.756929 1.756929 0.000000 24 H 7.191329 7.191329 7.636769 0.000000 Framework group CS[SG(C8H4N4O2),X(H6)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278170 3.460091 0.000000 2 6 0 -2.221914 -2.061886 0.000000 3 6 0 2.648432 -1.647317 0.000000 4 6 0 -1.816506 2.131621 0.000000 5 6 0 0.000000 0.932600 0.000000 6 6 0 -1.133510 0.118784 0.000000 7 6 0 1.295714 0.340172 0.000000 8 6 0 0.206435 -1.835648 0.000000 9 7 0 -2.256048 0.873727 0.000000 10 7 0 -0.459204 2.216336 0.000000 11 7 0 -1.035598 -1.249297 0.000000 12 7 0 1.343638 -1.039229 0.000000 13 8 0 2.328491 1.031140 0.000000 14 8 0 0.292429 -3.068251 0.000000 15 1 0 0.029483 4.047759 0.888880 16 1 0 0.029483 4.047759 -0.888880 17 1 0 1.352721 3.286524 0.000000 18 1 0 -2.251337 -2.702635 0.886524 19 1 0 -2.251337 -2.702635 -0.886524 20 1 0 -3.133709 -1.463383 0.000000 21 1 0 3.214495 -1.346028 0.886363 22 1 0 3.214495 -1.346028 -0.886363 23 1 0 2.606704 -2.735901 0.000000 24 1 0 -2.468795 2.970196 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0738663 0.7054345 0.4291952 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 931.4243551644 Hartrees. NAtoms= 24 NActive= 24 NUniq= 21 SFac= 1.40D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (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) = -680.366324703 A.U. after 13 cycles Convg = 0.7474D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018587634 RMS 0.006028448 Step number 2 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.78D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01300 0.01349 0.01466 0.01852 0.01986 Eigenvalues --- 0.02027 0.02231 0.02236 0.02298 0.02319 Eigenvalues --- 0.02368 0.02396 0.02400 0.02407 0.02424 Eigenvalues --- 0.07402 0.07523 0.07550 0.07600 0.07665 Eigenvalues --- 0.07675 0.15484 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16223 0.23497 0.23841 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26814 0.34444 0.34444 0.34451 0.34557 Eigenvalues --- 0.34563 0.34573 0.34597 0.34612 0.35048 Eigenvalues --- 0.39180 0.40881 0.41311 0.42670 0.44102 Eigenvalues --- 0.45359 0.49114 0.50436 0.52056 0.54350 Eigenvalues --- 0.55151 0.55722 0.55986 0.57149 0.91975 Eigenvalues --- 0.984491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.61497 -0.61497 Cosine: 0.989 > 0.970 Length: 1.011 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.04028943 RMS(Int)= 0.00162709 Iteration 2 RMS(Cart)= 0.00193191 RMS(Int)= 0.00024165 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00024164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024164 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73237 0.00754 0.01894 0.00321 0.02215 2.75452 R2 2.06777 0.00045 0.00272 -0.00198 0.00075 2.06851 R3 2.06777 0.00045 0.00272 -0.00198 0.00075 2.06851 R4 2.05693 0.00071 0.00060 0.00239 0.00299 2.05992 R5 2.71730 0.01117 0.02426 0.00870 0.03296 2.75026 R6 2.06780 0.00011 0.00234 -0.00299 -0.00066 2.06715 R7 2.06780 0.00011 0.00234 -0.00299 -0.00066 2.06715 R8 2.06108 -0.00080 -0.00292 0.00060 -0.00232 2.05876 R9 2.72032 0.01011 0.01581 0.01729 0.03310 2.75343 R10 2.06737 -0.00007 0.00092 -0.00169 -0.00077 2.06659 R11 2.06737 -0.00007 0.00092 -0.00169 -0.00077 2.06659 R12 2.05864 -0.00099 -0.00318 0.00014 -0.00304 2.05559 R13 2.51802 -0.00163 -0.00626 0.00317 -0.00306 2.51495 R14 2.56992 0.00047 0.01348 -0.01471 -0.00127 2.56866 R15 2.00764 0.01417 0.04590 -0.01041 0.03549 2.04313 R16 2.63692 -0.00665 -0.00136 -0.02518 -0.02668 2.61025 R17 2.69234 0.00819 0.03583 -0.02068 0.01535 2.70769 R18 2.57644 0.01175 0.01151 0.02104 0.03250 2.60895 R19 2.55640 0.00495 0.01102 -0.00067 0.01040 2.56680 R20 2.59191 0.00927 0.02789 -0.00977 0.01778 2.60969 R21 2.60826 0.01834 0.04206 0.00131 0.04372 2.65198 R22 2.34818 -0.00604 0.02054 -0.03319 -0.01264 2.33554 R23 2.59551 0.01177 0.03430 -0.00824 0.02585 2.62135 R24 2.62360 0.01668 0.04399 -0.00401 0.04013 2.66374 R25 2.33494 -0.00976 0.00798 -0.02605 -0.01808 2.31687 A1 1.92418 0.00080 0.00476 -0.00046 0.00402 1.92820 A2 1.92418 0.00080 0.00476 -0.00046 0.00402 1.92820 A3 1.94581 -0.01010 -0.02613 -0.04802 -0.07456 1.87125 A4 1.89632 0.00066 -0.00024 0.01490 0.01452 1.91084 A5 1.88600 0.00409 0.00882 0.01807 0.02648 1.91247 A6 1.88600 0.00409 0.00882 0.01807 0.02648 1.91247 A7 1.93167 0.00065 0.00790 -0.01096 -0.00337 1.92830 A8 1.93167 0.00065 0.00790 -0.01096 -0.00337 1.92830 A9 1.96017 -0.01387 -0.04341 -0.04392 -0.08786 1.87230 A10 1.88891 -0.00036 -0.00560 0.00869 0.00299 1.89189 A11 1.87428 0.00682 0.01739 0.03051 0.04737 1.92165 A12 1.87428 0.00682 0.01739 0.03051 0.04737 1.92165 A13 1.93121 -0.00063 0.00060 -0.00804 -0.00791 1.92330 A14 1.93121 -0.00063 0.00060 -0.00804 -0.00791 1.92330 A15 1.96860 -0.01435 -0.03997 -0.05526 -0.09609 1.87251 A16 1.88899 0.00044 -0.00053 0.00379 0.00314 1.89213 A17 1.87027 0.00806 0.02106 0.03596 0.05616 1.92643 A18 1.87027 0.00806 0.02106 0.03596 0.05616 1.92643 A19 1.96929 0.00349 0.01747 -0.00664 0.01078 1.98008 A20 2.14434 0.00285 0.00047 0.02935 0.02985 2.17418 A21 2.16955 -0.00634 -0.01794 -0.02271 -0.04063 2.12893 A22 2.09007 0.01382 0.03866 0.01433 0.05310 2.14317 A23 1.84995 -0.00436 -0.02042 0.01033 -0.01021 1.83974 A24 2.34316 -0.00947 -0.01825 -0.02466 -0.04289 2.30028 A25 1.92686 0.00673 0.03111 -0.01047 0.02089 1.94775 A26 2.12203 -0.00099 -0.01154 0.00678 -0.00525 2.11678 A27 2.23430 -0.00574 -0.01957 0.00368 -0.01564 2.21866 A28 2.03437 -0.01727 -0.04932 -0.02583 -0.07455 1.95982 A29 2.12311 0.01859 0.05818 0.01920 0.07709 2.20019 A30 2.12571 -0.00132 -0.00887 0.00663 -0.00254 2.12317 A31 2.08957 -0.01313 -0.03481 -0.01724 -0.05214 2.03743 A32 2.08152 0.00758 0.01989 0.01089 0.03083 2.11235 A33 2.11209 0.00555 0.01492 0.00634 0.02131 2.13340 A34 1.82668 -0.00453 -0.02753 0.01259 -0.01490 1.81179 A35 2.16828 0.00925 0.01628 0.03072 0.04706 2.21534 A36 2.26291 -0.00791 -0.01565 -0.02491 -0.04049 2.22242 A37 1.85199 -0.00134 -0.00063 -0.00581 -0.00657 1.84542 A38 2.09992 0.00540 0.01040 0.01747 0.02816 2.12807 A39 2.09996 -0.00990 -0.02786 -0.01515 -0.04272 2.05724 A40 2.08331 0.00450 0.01746 -0.00232 0.01456 2.09787 A41 2.04164 -0.00377 -0.01570 -0.00133 -0.01726 2.02438 A42 2.09453 -0.00930 -0.02385 -0.02294 -0.04702 2.04751 A43 2.14702 0.01307 0.03954 0.02427 0.06428 2.21130 D1 1.04684 0.00092 0.00284 0.00896 0.01169 1.05853 D2 -2.09475 0.00092 0.00284 0.00896 0.01169 -2.08306 D3 -1.04684 -0.00092 -0.00284 -0.00896 -0.01169 -1.05853 D4 2.09475 -0.00092 -0.00284 -0.00896 -0.01169 2.08306 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -2.09454 0.00020 0.00157 -0.00172 -0.00032 -2.09486 D8 1.04706 0.00020 0.00157 -0.00172 -0.00032 1.04673 D9 2.09454 -0.00020 -0.00157 0.00172 0.00032 2.09486 D10 -1.04706 -0.00020 -0.00157 0.00172 0.00032 -1.04673 D11 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 1.04681 -0.00014 0.00006 -0.00287 -0.00312 1.04369 D14 -2.09479 -0.00014 0.00006 -0.00287 -0.00312 -2.09791 D15 -1.04681 0.00014 -0.00006 0.00287 0.00312 -1.04369 D16 2.09479 0.00014 -0.00006 0.00287 0.00312 2.09791 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.018588 0.002500 NO RMS Force 0.006028 0.001667 NO Maximum Displacement 0.183804 0.010000 NO RMS Displacement 0.040827 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.102279 0.000000 3 C 5.600638 4.883499 0.000000 4 C 2.520554 4.247204 5.852066 0.000000 5 C 2.543947 3.749720 3.691826 2.184376 0.000000 6 C 3.623333 2.480153 4.173701 2.116365 1.381282 7 C 3.220858 4.329728 2.425784 3.600085 1.432847 8 C 5.312682 2.435130 2.448425 4.478938 2.796041 9 N 3.651992 2.974294 5.521963 1.330856 2.265858 10 N 1.457627 4.664666 4.969339 1.359274 1.380596 11 N 4.889628 1.455372 3.704111 3.467828 2.407500 12 N 4.576707 3.711910 1.457050 4.456117 2.355383 13 O 3.163576 5.564176 2.702633 4.338796 2.380212 14 O 6.533291 2.709798 2.744238 5.632887 4.022047 15 H 1.094609 6.629192 6.294393 2.863738 3.245144 16 H 1.094609 6.629192 6.294393 2.863738 3.245144 17 H 1.090062 6.362996 4.967618 3.357317 2.618141 18 H 6.751779 1.093887 5.071823 4.965377 4.378787 19 H 6.751779 1.093887 5.071823 4.965377 4.378787 20 H 5.965859 1.089450 5.737288 3.791657 3.892193 21 H 5.666905 5.550159 1.093593 6.181569 4.032710 22 H 5.666905 5.550159 1.093593 6.181569 4.032710 23 H 6.540345 4.744058 1.087774 6.490788 4.416457 24 H 2.818602 5.109395 6.906878 1.081179 3.219199 6 7 8 9 10 6 C 0.000000 7 C 2.470819 0.000000 8 C 2.399691 2.514097 0.000000 9 N 1.358291 3.626221 3.688949 0.000000 10 N 2.197136 2.568257 4.142906 2.249128 0.000000 11 N 1.380986 2.874544 1.387160 2.452768 3.518990 12 N 2.716744 1.403367 1.409588 4.065543 3.707192 13 O 3.622989 1.235913 3.624784 4.645679 3.080666 14 O 3.521493 3.619139 1.226032 4.722176 5.365816 15 H 4.201279 3.954847 5.973982 4.060531 2.106948 16 H 4.201279 3.954847 5.973982 4.060531 2.106948 17 H 3.925861 2.766276 5.150462 4.294697 2.062374 18 H 3.197360 4.816582 2.734877 3.721216 5.340923 19 H 3.197360 4.816582 2.734877 3.721216 5.340923 20 H 2.512722 4.780456 3.321053 2.460802 4.509382 21 H 4.669738 2.709690 3.173743 5.976005 5.203049 22 H 4.669738 2.709690 3.173743 5.976005 5.203049 23 H 4.606767 3.320781 2.436491 5.960987 5.763391 24 H 3.166583 4.602284 5.549279 2.138476 2.138504 11 12 13 14 15 11 N 0.000000 12 N 2.381277 0.000000 13 O 4.109437 2.305880 0.000000 14 O 2.276114 2.309483 4.615314 0.000000 15 H 5.487176 5.280580 3.866187 7.186365 0.000000 16 H 5.487176 5.280580 3.866187 7.186365 1.787620 17 H 5.018316 4.169434 2.338681 6.328868 1.784939 18 H 2.104499 4.054078 6.022494 2.707624 7.173932 19 H 2.104499 4.054078 6.022494 2.707624 7.391702 20 H 2.060752 4.442027 6.003301 3.770546 6.414757 21 H 4.339504 2.102188 2.680428 3.497262 6.218016 22 H 4.339504 2.102188 2.680428 3.497262 6.468006 23 H 3.819413 2.061116 3.766731 2.208019 7.227683 24 H 4.483669 5.526316 5.218880 6.687945 2.912096 16 17 18 19 20 16 H 0.000000 17 H 1.784939 0.000000 18 H 7.391702 6.962823 0.000000 19 H 7.173932 6.962823 1.774397 0.000000 20 H 6.414757 6.407458 1.789605 1.789605 0.000000 21 H 6.468006 4.941361 5.612678 5.886430 6.360917 22 H 6.218016 4.941361 5.886430 5.612678 6.360917 23 H 7.227683 5.982243 4.795912 4.795912 5.718697 24 H 2.912096 3.835693 5.816205 5.816205 4.493557 21 22 23 24 21 H 0.000000 22 H 1.774074 0.000000 23 H 1.790975 1.790975 0.000000 24 H 7.201429 7.201429 7.567541 0.000000 Framework group CS[SG(C8H4N4O2),X(H6)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352021 3.446323 0.000000 2 6 0 -2.247858 -2.074405 0.000000 3 6 0 2.619270 -1.674882 0.000000 4 6 0 -1.809714 2.150138 0.000000 5 6 0 -0.000000 0.926849 0.000000 6 6 0 -1.137568 0.143345 0.000000 7 6 0 1.322357 0.375105 0.000000 8 6 0 0.178123 -1.863512 0.000000 9 7 0 -2.265697 0.899836 0.000000 10 7 0 -0.452851 2.231063 0.000000 11 7 0 -1.058676 -1.235386 0.000000 12 7 0 1.313574 -1.028235 0.000000 13 8 0 2.378504 1.017006 0.000000 14 8 0 0.265878 -3.086400 0.000000 15 1 0 0.144431 4.043130 0.893810 16 1 0 0.144431 4.043130 -0.893810 17 1 0 1.398257 3.140339 0.000000 18 1 0 -2.265027 -2.714072 0.887199 19 1 0 -2.265027 -2.714072 -0.887199 20 1 0 -3.111941 -1.410883 0.000000 21 1 0 3.186746 -1.379784 0.887037 22 1 0 3.186746 -1.379784 -0.887037 23 1 0 2.447980 -2.749084 0.000000 24 1 0 -2.435892 3.031528 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0602856 0.7036941 0.4263872 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 928.1826880785 Hartrees. NAtoms= 24 NActive= 24 NUniq= 21 SFac= 1.40D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (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) = -680.375892506 A.U. after 13 cycles Convg = 0.6486D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006530678 RMS 0.001407067 Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 2.90D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01300 0.01349 0.01466 0.01850 0.02012 Eigenvalues --- 0.02032 0.02230 0.02232 0.02292 0.02317 Eigenvalues --- 0.02369 0.02396 0.02401 0.02408 0.02426 Eigenvalues --- 0.07673 0.07763 0.07794 0.08019 0.08025 Eigenvalues --- 0.08070 0.15395 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16990 0.21874 0.23753 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25423 Eigenvalues --- 0.26332 0.34443 0.34444 0.34456 0.34557 Eigenvalues --- 0.34561 0.34575 0.34597 0.34638 0.35046 Eigenvalues --- 0.38153 0.40530 0.41243 0.42533 0.44313 Eigenvalues --- 0.45302 0.48846 0.49927 0.52134 0.54417 Eigenvalues --- 0.55206 0.55787 0.56002 0.57335 0.91981 Eigenvalues --- 0.997351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.99813 0.06983 -0.06796 Cosine: 0.967 > 0.840 Length: 0.954 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.00730003 RMS(Int)= 0.00003747 Iteration 2 RMS(Cart)= 0.00003886 RMS(Int)= 0.00002696 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002696 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75452 0.00261 0.00205 0.00558 0.00763 2.76214 R2 2.06851 -0.00043 0.00030 -0.00148 -0.00118 2.06733 R3 2.06851 -0.00043 0.00030 -0.00148 -0.00118 2.06733 R4 2.05992 0.00014 0.00006 0.00050 0.00056 2.06048 R5 2.75026 0.00433 0.00262 0.00933 0.01195 2.76220 R6 2.06715 -0.00054 0.00026 -0.00184 -0.00158 2.06557 R7 2.06715 -0.00054 0.00026 -0.00184 -0.00158 2.06557 R8 2.05876 0.00030 -0.00032 0.00105 0.00073 2.05949 R9 2.75343 0.00627 0.00169 0.01514 0.01682 2.77025 R10 2.06659 -0.00037 0.00010 -0.00121 -0.00111 2.06548 R11 2.06659 -0.00037 0.00010 -0.00121 -0.00111 2.06548 R12 2.05559 -0.00015 -0.00035 -0.00026 -0.00061 2.05499 R13 2.51495 -0.00064 -0.00069 -0.00104 -0.00172 2.51323 R14 2.56866 -0.00104 0.00149 -0.00332 -0.00184 2.56682 R15 2.04313 0.00055 0.00501 -0.00147 0.00353 2.04667 R16 2.61025 0.00025 -0.00010 -0.00093 -0.00105 2.60919 R17 2.70769 0.00161 0.00393 0.00073 0.00469 2.71238 R18 2.60895 0.00411 0.00121 0.00854 0.00974 2.61869 R19 2.56680 0.00049 0.00120 0.00020 0.00141 2.56821 R20 2.60969 -0.00233 0.00305 -0.00632 -0.00332 2.60636 R21 2.65198 0.00392 0.00457 0.00566 0.01028 2.66226 R22 2.33554 -0.00653 0.00229 -0.00950 -0.00720 2.32834 R23 2.62135 0.00218 0.00374 0.00187 0.00558 2.62693 R24 2.66374 0.00305 0.00479 0.00382 0.00863 2.67236 R25 2.31687 -0.00377 0.00092 -0.00580 -0.00488 2.31198 A1 1.92820 -0.00059 0.00052 -0.00479 -0.00429 1.92391 A2 1.92820 -0.00059 0.00052 -0.00479 -0.00429 1.92391 A3 1.87125 0.00145 -0.00275 0.00988 0.00711 1.87836 A4 1.91084 0.00017 -0.00005 -0.00074 -0.00083 1.91001 A5 1.91247 -0.00021 0.00093 0.00033 0.00124 1.91371 A6 1.91247 -0.00021 0.00093 0.00033 0.00124 1.91371 A7 1.92830 -0.00086 0.00088 -0.00739 -0.00655 1.92175 A8 1.92830 -0.00086 0.00088 -0.00739 -0.00655 1.92175 A9 1.87230 0.00164 -0.00463 0.01288 0.00823 1.88053 A10 1.89189 0.00033 -0.00062 -0.00001 -0.00069 1.89120 A11 1.92165 -0.00013 0.00183 0.00096 0.00278 1.92443 A12 1.92165 -0.00013 0.00183 0.00096 0.00278 1.92443 A13 1.92330 -0.00084 0.00008 -0.00683 -0.00681 1.91649 A14 1.92330 -0.00084 0.00008 -0.00683 -0.00681 1.91649 A15 1.87251 0.00192 -0.00424 0.01436 0.01006 1.88257 A16 1.89213 0.00001 -0.00006 -0.00396 -0.00410 1.88803 A17 1.92643 -0.00014 0.00222 0.00163 0.00379 1.93022 A18 1.92643 -0.00014 0.00222 0.00163 0.00379 1.93022 A19 1.98008 0.00155 0.00191 0.00418 0.00608 1.98616 A20 2.17418 -0.00063 -0.00000 -0.00052 -0.00052 2.17366 A21 2.12893 -0.00092 -0.00191 -0.00366 -0.00556 2.12337 A22 2.14317 0.00152 0.00417 0.00327 0.00746 2.15063 A23 1.83974 -0.00155 -0.00224 -0.00291 -0.00517 1.83457 A24 2.30028 0.00003 -0.00194 -0.00036 -0.00230 2.29798 A25 1.94775 0.00124 0.00340 0.00322 0.00666 1.95442 A26 2.11678 0.00072 -0.00127 0.00226 0.00092 2.11770 A27 2.21866 -0.00196 -0.00213 -0.00549 -0.00758 2.21107 A28 1.95982 -0.00170 -0.00531 -0.00376 -0.00898 1.95084 A29 2.20019 0.00356 0.00629 0.01089 0.01713 2.21732 A30 2.12317 -0.00187 -0.00098 -0.00713 -0.00815 2.11503 A31 2.03743 0.00006 -0.00375 0.00216 -0.00161 2.03582 A32 2.11235 -0.00076 0.00214 -0.00400 -0.00185 2.11050 A33 2.13340 0.00070 0.00161 0.00184 0.00346 2.13686 A34 1.81179 -0.00073 -0.00301 -0.00256 -0.00557 1.80622 A35 2.21534 0.00239 0.00171 0.00998 0.01170 2.22704 A36 2.22242 -0.00188 -0.00165 -0.00805 -0.00969 2.21273 A37 1.84542 -0.00051 -0.00006 -0.00193 -0.00201 1.84341 A38 2.12807 -0.00075 0.00110 -0.00212 -0.00098 2.12709 A39 2.05724 0.00069 -0.00300 0.00415 0.00120 2.05843 A40 2.09787 0.00006 0.00190 -0.00203 -0.00022 2.09766 A41 2.02438 -0.00053 -0.00170 -0.00213 -0.00387 2.02051 A42 2.04751 0.00120 -0.00255 0.00403 0.00145 2.04896 A43 2.21130 -0.00067 0.00425 -0.00190 0.00242 2.21372 D1 1.05853 -0.00029 0.00029 -0.00364 -0.00334 1.05519 D2 -2.08306 -0.00029 0.00029 -0.00364 -0.00334 -2.08640 D3 -1.05853 0.00029 -0.00029 0.00364 0.00334 -1.05519 D4 2.08306 0.00029 -0.00029 0.00364 0.00334 2.08640 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.09486 -0.00035 0.00017 -0.00479 -0.00460 -2.09946 D8 1.04673 -0.00035 0.00017 -0.00479 -0.00460 1.04214 D9 2.09486 0.00035 -0.00017 0.00479 0.00460 2.09946 D10 -1.04673 0.00035 -0.00017 0.00479 0.00460 -1.04214 D11 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 1.04369 -0.00052 0.00001 -0.00677 -0.00675 1.03693 D14 -2.09791 -0.00052 0.00001 -0.00677 -0.00675 -2.10466 D15 -1.04369 0.00052 -0.00001 0.00677 0.00675 -1.03693 D16 2.09791 0.00052 -0.00001 0.00677 0.00675 2.10466 D17 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D50 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D51 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D53 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006531 0.002500 NO RMS Force 0.001407 0.001667 YES Maximum Displacement 0.031611 0.010000 NO RMS Displacement 0.007294 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.106679 0.000000 3 C 5.606075 4.904972 0.000000 4 C 2.530650 4.239540 5.861244 0.000000 5 C 2.546033 3.753827 3.699692 2.186069 0.000000 6 C 3.624575 2.483529 4.184609 2.111616 1.380726 7 C 3.216581 4.346022 2.435013 3.603717 1.435328 8 C 5.315035 2.443980 2.461034 4.476333 2.796336 9 N 3.661479 2.966851 5.534281 1.329943 2.271129 10 N 1.461664 4.666104 4.982940 1.358301 1.385751 11 N 4.889884 1.461695 3.718544 3.460180 2.406106 12 N 4.576458 3.724120 1.465952 4.456274 2.354810 13 O 3.174149 5.576120 2.697154 4.353337 2.389342 14 O 6.533371 2.714472 2.758004 5.626019 4.019774 15 H 1.093985 6.631169 6.299777 2.871358 3.245971 16 H 1.093985 6.631169 6.299777 2.871358 3.245971 17 H 1.090360 6.371052 4.973019 3.367769 2.622421 18 H 6.752925 1.093050 5.085583 4.956961 4.378227 19 H 6.752925 1.093050 5.085583 4.956961 4.378227 20 H 5.978069 1.089837 5.762799 3.791094 3.904696 21 H 5.662249 5.568443 1.093006 6.182934 4.032275 22 H 5.662249 5.568443 1.093006 6.182934 4.032275 23 H 6.550512 4.778432 1.087454 6.507021 4.430757 24 H 2.828475 5.102184 6.917453 1.083049 3.221956 6 7 8 9 10 6 C 0.000000 7 C 2.477534 0.000000 8 C 2.400584 2.524571 0.000000 9 N 1.359037 3.635418 3.688302 0.000000 10 N 2.196458 2.573893 4.147083 2.252025 0.000000 11 N 1.379229 2.884472 1.390114 2.447219 3.518199 12 N 2.718741 1.408807 1.414153 4.068926 3.712343 13 O 3.630674 1.232102 3.627229 4.660202 3.099202 14 O 3.518826 3.628102 1.223449 4.716318 5.367036 15 H 4.200771 3.950485 5.975334 4.067596 2.106947 16 H 4.200771 3.950485 5.975334 4.067596 2.106947 17 H 3.929249 2.762007 5.155148 4.305502 2.071308 18 H 3.197083 4.826722 2.735745 3.713762 5.339736 19 H 3.197083 4.826722 2.735745 3.713762 5.339736 20 H 2.525696 4.802725 3.333776 2.461163 4.517328 21 H 4.673643 2.708438 3.183276 5.981585 5.207841 22 H 4.673643 2.708438 3.183276 5.981585 5.207841 23 H 4.627141 3.335381 2.460145 5.981826 5.782713 24 H 3.164277 4.606189 5.548626 2.138964 2.135947 11 12 13 14 15 11 N 0.000000 12 N 2.386500 0.000000 13 O 4.115080 2.302230 0.000000 14 O 2.275346 2.313539 4.615707 0.000000 15 H 5.485757 5.279971 3.876895 7.185400 0.000000 16 H 5.485757 5.279971 3.876895 7.185400 1.786078 17 H 5.021411 4.170671 2.349747 6.331942 1.785451 18 H 2.104727 4.059064 6.027339 2.705529 7.173422 19 H 2.104727 4.059064 6.027339 2.705529 7.390804 20 H 2.072536 4.459036 6.023454 3.776636 6.424039 21 H 4.349095 2.104650 2.665035 3.512075 6.213821 22 H 4.349095 2.104650 2.665035 3.512075 6.463267 23 H 3.845559 2.075951 3.762927 2.236620 7.237683 24 H 4.478045 5.528072 5.234754 6.682870 2.919815 16 17 18 19 20 16 H 0.000000 17 H 1.785451 0.000000 18 H 7.390804 6.966582 0.000000 19 H 7.173422 6.966582 1.772599 0.000000 20 H 6.424039 6.422990 1.790970 1.790970 0.000000 21 H 6.463267 4.936532 5.625402 5.897756 6.382372 22 H 6.213821 4.936532 5.897756 5.625402 6.382372 23 H 7.237683 5.990827 4.822687 4.822687 5.755583 24 H 2.919815 3.845760 5.809122 5.809122 4.491969 21 22 23 24 21 H 0.000000 22 H 1.770496 0.000000 23 H 1.792586 1.792586 0.000000 24 H 7.203787 7.203787 7.585346 0.000000 Framework group CS[SG(C8H4N4O2),X(H6)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352441 3.447693 0.000000 2 6 0 -2.256882 -2.073444 0.000000 3 6 0 2.631805 -1.674082 0.000000 4 6 0 -1.816027 2.143112 0.000000 5 6 0 -0.000000 0.926172 0.000000 6 6 0 -1.137462 0.143494 0.000000 7 6 0 1.328490 0.382775 0.000000 8 6 0 0.178148 -1.864484 0.000000 9 7 0 -2.270892 0.893373 0.000000 10 7 0 -0.460710 2.233096 0.000000 11 7 0 -1.060557 -1.233589 0.000000 12 7 0 1.316896 -1.025985 0.000000 13 8 0 2.387799 1.012012 0.000000 14 8 0 0.262048 -3.085052 0.000000 15 1 0 0.142341 4.043631 0.893039 16 1 0 0.142341 4.043631 -0.893039 17 1 0 1.399616 3.143866 0.000000 18 1 0 -2.266983 -2.713077 0.886299 19 1 0 -2.266983 -2.713077 -0.886299 20 1 0 -3.125157 -1.414777 0.000000 21 1 0 3.195354 -1.368451 0.885248 22 1 0 3.195354 -1.368451 -0.885248 23 1 0 2.473421 -2.749940 0.000000 24 1 0 -2.444316 3.025295 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0529986 0.7043423 0.4254315 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 927.0780602109 Hartrees. NAtoms= 24 NActive= 24 NUniq= 21 SFac= 1.40D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (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) = -680.376260356 A.U. after 11 cycles Convg = 0.9342D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002554529 RMS 0.000455389 Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.94D-01 RLast= 5.25D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01300 0.01349 0.01466 0.01849 0.02012 Eigenvalues --- 0.02032 0.02230 0.02231 0.02290 0.02316 Eigenvalues --- 0.02369 0.02396 0.02401 0.02408 0.02426 Eigenvalues --- 0.07728 0.07866 0.07920 0.07969 0.07993 Eigenvalues --- 0.08038 0.14949 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16027 Eigenvalues --- 0.17199 0.20438 0.23914 0.24983 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.26084 Eigenvalues --- 0.28258 0.34399 0.34444 0.34465 0.34553 Eigenvalues --- 0.34557 0.34576 0.34597 0.34655 0.35062 Eigenvalues --- 0.38089 0.39920 0.41172 0.42476 0.44245 Eigenvalues --- 0.45275 0.48042 0.49726 0.52107 0.54664 Eigenvalues --- 0.55573 0.55947 0.56075 0.58685 0.92061 Eigenvalues --- 0.964831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.10134 -0.04919 -0.08797 0.03582 Cosine: 0.960 > 0.710 Length: 1.072 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00171824 RMS(Int)= 0.00000787 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000764 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76214 0.00002 0.00083 0.00024 0.00107 2.76321 R2 2.06733 -0.00002 -0.00024 0.00011 -0.00013 2.06720 R3 2.06733 -0.00002 -0.00024 0.00011 -0.00013 2.06720 R4 2.06048 -0.00025 0.00018 -0.00089 -0.00072 2.05977 R5 2.76220 0.00045 0.00152 0.00113 0.00265 2.76485 R6 2.06557 -0.00006 -0.00033 0.00004 -0.00029 2.06527 R7 2.06557 -0.00006 -0.00033 0.00004 -0.00029 2.06527 R8 2.05949 -0.00028 0.00012 -0.00100 -0.00088 2.05862 R9 2.77025 0.00052 0.00251 0.00072 0.00323 2.77348 R10 2.06548 -0.00007 -0.00021 -0.00010 -0.00031 2.06517 R11 2.06548 -0.00007 -0.00021 -0.00010 -0.00031 2.06517 R12 2.05499 -0.00010 -0.00003 -0.00040 -0.00044 2.05455 R13 2.51323 0.00037 0.00003 0.00027 0.00029 2.51352 R14 2.56682 -0.00140 -0.00104 -0.00184 -0.00288 2.56394 R15 2.04667 -0.00058 -0.00046 0.00002 -0.00044 2.04623 R16 2.60919 0.00009 -0.00142 0.00164 0.00023 2.60943 R17 2.71238 -0.00068 -0.00081 0.00029 -0.00053 2.71185 R18 2.61869 0.00189 0.00201 0.00298 0.00500 2.62369 R19 2.56821 0.00049 0.00004 0.00123 0.00127 2.56948 R20 2.60636 -0.00124 -0.00103 -0.00151 -0.00253 2.60383 R21 2.66226 0.00187 0.00087 0.00450 0.00535 2.66761 R22 2.32834 -0.00255 -0.00259 -0.00084 -0.00342 2.32491 R23 2.62693 0.00020 -0.00008 0.00138 0.00130 2.62824 R24 2.67236 -0.00106 0.00041 -0.00100 -0.00060 2.67176 R25 2.31198 -0.00072 -0.00190 0.00068 -0.00122 2.31076 A1 1.92391 0.00006 -0.00050 0.00064 0.00013 1.92404 A2 1.92391 0.00006 -0.00050 0.00064 0.00013 1.92404 A3 1.87836 -0.00013 -0.00165 0.00080 -0.00085 1.87751 A4 1.91001 -0.00002 0.00069 -0.00065 0.00004 1.91005 A5 1.91371 0.00002 0.00099 -0.00071 0.00027 1.91399 A6 1.91371 0.00002 0.00099 -0.00071 0.00027 1.91399 A7 1.92175 -0.00011 -0.00130 0.00016 -0.00115 1.92060 A8 1.92175 -0.00011 -0.00130 0.00016 -0.00115 1.92060 A9 1.88053 -0.00010 -0.00122 0.00038 -0.00086 1.87967 A10 1.89120 0.00015 0.00041 0.00069 0.00109 1.89230 A11 1.92443 0.00008 0.00174 -0.00070 0.00102 1.92545 A12 1.92443 0.00008 0.00174 -0.00070 0.00102 1.92545 A13 1.91649 -0.00013 -0.00114 -0.00033 -0.00148 1.91501 A14 1.91649 -0.00013 -0.00114 -0.00033 -0.00148 1.91501 A15 1.88257 -0.00015 -0.00166 0.00074 -0.00093 1.88164 A16 1.88803 0.00017 -0.00022 0.00125 0.00101 1.88905 A17 1.93022 0.00011 0.00209 -0.00068 0.00141 1.93163 A18 1.93022 0.00011 0.00209 -0.00068 0.00141 1.93163 A19 1.98616 -0.00028 0.00016 -0.00122 -0.00105 1.98511 A20 2.17366 -0.00001 0.00148 -0.00155 -0.00008 2.17358 A21 2.12337 0.00029 -0.00164 0.00277 0.00113 2.12449 A22 2.15063 -0.00029 0.00127 -0.00130 -0.00002 2.15062 A23 1.83457 0.00009 0.00013 -0.00010 0.00003 1.83460 A24 2.29798 0.00020 -0.00141 0.00140 -0.00001 2.29797 A25 1.95442 -0.00095 -0.00005 -0.00236 -0.00242 1.95200 A26 2.11770 0.00069 0.00049 0.00184 0.00236 2.12006 A27 2.21107 0.00026 -0.00044 0.00052 0.00006 2.21113 A28 1.95084 -0.00037 -0.00193 -0.00070 -0.00265 1.94818 A29 2.21732 -0.00010 0.00237 -0.00051 0.00187 2.21919 A30 2.11503 0.00047 -0.00044 0.00121 0.00078 2.11581 A31 2.03582 -0.00023 -0.00085 -0.00087 -0.00173 2.03409 A32 2.11050 0.00057 0.00026 0.00241 0.00267 2.11317 A33 2.13686 -0.00035 0.00059 -0.00154 -0.00094 2.13592 A34 1.80622 0.00097 0.00026 0.00262 0.00289 1.80911 A35 2.22704 0.00043 0.00269 0.00061 0.00330 2.23034 A36 2.21273 -0.00061 -0.00218 -0.00167 -0.00385 2.20888 A37 1.84341 0.00017 -0.00051 0.00105 0.00055 1.84397 A38 2.12709 -0.00007 0.00076 -0.00075 0.00000 2.12710 A39 2.05843 0.00006 -0.00048 0.00063 0.00014 2.05857 A40 2.09766 0.00001 -0.00028 0.00011 -0.00014 2.09752 A41 2.02051 0.00029 -0.00038 0.00075 0.00038 2.02089 A42 2.04896 -0.00047 -0.00092 -0.00166 -0.00257 2.04639 A43 2.21372 0.00018 0.00129 0.00092 0.00219 2.21591 D1 1.05519 0.00002 0.00011 0.00001 0.00011 1.05530 D2 -2.08640 0.00002 0.00011 0.00001 0.00011 -2.08629 D3 -1.05519 -0.00002 -0.00011 -0.00001 -0.00011 -1.05530 D4 2.08640 -0.00002 -0.00011 -0.00001 -0.00011 2.08629 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -2.09946 0.00003 -0.00057 0.00053 -0.00005 -2.09950 D8 1.04214 0.00003 -0.00057 0.00053 -0.00005 1.04209 D9 2.09946 -0.00003 0.00057 -0.00053 0.00005 2.09950 D10 -1.04214 -0.00003 0.00057 -0.00053 0.00005 -1.04209 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 1.03693 0.00003 -0.00085 0.00057 -0.00028 1.03666 D14 -2.10466 0.00003 -0.00085 0.00057 -0.00028 -2.10494 D15 -1.03693 -0.00003 0.00085 -0.00057 0.00028 -1.03666 D16 2.10466 -0.00003 0.00085 -0.00057 0.00028 2.10494 D17 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D43 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002555 0.002500 NO RMS Force 0.000455 0.001667 YES Maximum Displacement 0.006739 0.010000 YES RMS Displacement 0.001718 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.108296 0.000000 3 C 5.609215 4.906147 0.000000 4 C 2.531854 4.240582 5.864441 0.000000 5 C 2.546429 3.755288 3.701750 2.187442 0.000000 6 C 3.626232 2.483608 4.183862 2.114669 1.380850 7 C 3.214974 4.349498 2.439144 3.604557 1.435049 8 C 5.317100 2.445879 2.460310 4.478991 2.798039 9 N 3.661399 2.966757 5.534151 1.330099 2.269930 10 N 1.462229 4.667752 4.988504 1.356778 1.388396 11 N 4.890867 1.463096 3.718485 3.461553 2.406642 12 N 4.577196 3.724873 1.467661 4.457331 2.354793 13 O 3.173097 5.577754 2.701430 4.353740 2.388602 14 O 6.534583 2.718754 2.754137 5.628779 4.020820 15 H 1.093916 6.633680 6.302722 2.873652 3.246863 16 H 1.093916 6.633680 6.302722 2.873652 3.246863 17 H 1.089981 6.369513 4.973690 3.366938 2.619430 18 H 6.753742 1.092895 5.085684 4.957411 4.378805 19 H 6.753742 1.092895 5.085684 4.957411 4.378805 20 H 5.978156 1.089373 5.762947 3.790640 3.904588 21 H 5.664517 5.568780 1.092843 6.185114 4.033141 22 H 5.664517 5.568780 1.092843 6.185114 4.033141 23 H 6.552417 4.777624 1.087223 6.508375 4.431368 24 H 2.831882 5.101696 6.920974 1.082816 3.223611 6 7 8 9 10 6 C 0.000000 7 C 2.477383 0.000000 8 C 2.399925 2.528198 0.000000 9 N 1.359709 3.634424 3.688492 0.000000 10 N 2.198686 2.576036 4.150993 2.250103 0.000000 11 N 1.377890 2.886524 1.390804 2.446655 3.520040 12 N 2.716305 1.411640 1.413834 4.067045 3.715389 13 O 3.629488 1.230290 3.628715 4.658259 3.101499 14 O 3.518513 3.630422 1.222801 4.717364 5.370414 15 H 4.203486 3.948899 5.977844 4.069005 2.107482 16 H 4.203486 3.948899 5.977844 4.069005 2.107482 17 H 3.927056 2.756958 5.153735 4.302321 2.070890 18 H 3.196211 4.829424 2.736504 3.713186 5.340746 19 H 3.196211 4.829424 2.736504 3.713186 5.340746 20 H 2.525315 4.804177 3.334656 2.460570 4.516724 21 H 4.671935 2.710690 3.181824 5.980401 5.212449 22 H 4.671935 2.710690 3.181824 5.980401 5.212449 23 H 4.624485 3.338773 2.457575 5.979853 5.786568 24 H 3.166794 4.607337 5.550770 2.138862 2.135039 11 12 13 14 15 11 N 0.000000 12 N 2.385537 0.000000 13 O 4.115271 2.303709 0.000000 14 O 2.277119 2.312105 4.615737 0.000000 15 H 5.487535 5.280794 3.875363 7.187130 0.000000 16 H 5.487535 5.280794 3.875363 7.187130 1.785988 17 H 5.018916 4.168481 2.346491 6.329347 1.785257 18 H 2.105011 4.058996 6.028205 2.709315 7.175131 19 H 2.105011 4.058996 6.028205 2.709315 7.392506 20 H 2.072778 4.458315 6.023185 3.780014 6.425278 21 H 4.348086 2.104960 2.668548 3.507878 6.215804 22 H 4.348086 2.104960 2.668548 3.507878 6.465214 23 H 3.843699 2.076581 3.766524 2.230818 7.239522 24 H 4.478593 5.529211 5.236103 6.685057 2.924702 16 17 18 19 20 16 H 0.000000 17 H 1.785257 0.000000 18 H 7.392506 6.964184 0.000000 19 H 7.175131 6.964184 1.773045 0.000000 20 H 6.425278 6.419974 1.791099 1.791099 0.000000 21 H 6.465214 4.936772 5.624672 5.897185 6.381584 22 H 6.215804 4.936772 5.897185 5.624672 6.381584 23 H 7.239522 5.990396 4.821020 4.821020 5.753857 24 H 2.924702 3.847614 5.808127 5.808127 4.489916 21 22 23 24 21 H 0.000000 22 H 1.770882 0.000000 23 H 1.793136 1.793136 0.000000 24 H 7.206538 7.206538 7.586713 0.000000 Framework group CS[SG(C8H4N4O2),X(H6)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352085 3.448488 0.000000 2 6 0 -2.258031 -2.074063 0.000000 3 6 0 2.631980 -1.676487 0.000000 4 6 0 -1.817595 2.143585 0.000000 5 6 0 -0.000000 0.926518 0.000000 6 6 0 -1.136152 0.141721 0.000000 7 6 0 1.329198 0.385596 0.000000 8 6 0 0.178964 -1.865792 0.000000 9 7 0 -2.269678 0.892672 0.000000 10 7 0 -0.463908 2.235117 0.000000 11 7 0 -1.060092 -1.234068 0.000000 12 7 0 1.316352 -1.025985 0.000000 13 8 0 2.387006 1.013813 0.000000 14 8 0 0.265572 -3.085522 0.000000 15 1 0 0.143415 4.044869 0.892994 16 1 0 0.143415 4.044869 -0.892994 17 1 0 1.398000 3.141696 0.000000 18 1 0 -2.267369 -2.713132 0.886523 19 1 0 -2.267369 -2.713132 -0.886523 20 1 0 -3.125007 -1.414451 0.000000 21 1 0 3.194698 -1.370464 0.885441 22 1 0 3.194698 -1.370464 -0.885441 23 1 0 2.471282 -2.751768 0.000000 24 1 0 -2.447816 3.024103 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0531072 0.7037226 0.4252241 230 basis functions, 432 primitive gaussians, 230 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 926.9059726037 Hartrees. NAtoms= 24 NActive= 24 NUniq= 21 SFac= 1.40D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (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) = -680.376291237 A.U. after 10 cycles Convg = 0.3603D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000788476 RMS 0.000152406 Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 1.44D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01300 0.01349 0.01466 0.01849 0.02013 Eigenvalues --- 0.02032 0.02230 0.02232 0.02290 0.02316 Eigenvalues --- 0.02369 0.02396 0.02401 0.02408 0.02426 Eigenvalues --- 0.07729 0.07880 0.07981 0.07997 0.08018 Eigenvalues --- 0.08048 0.14636 0.15830 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16032 Eigenvalues --- 0.17151 0.19889 0.23989 0.24736 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25450 0.26198 Eigenvalues --- 0.30589 0.34444 0.34457 0.34500 0.34557 Eigenvalues --- 0.34567 0.34593 0.34597 0.34667 0.35138 Eigenvalues --- 0.38084 0.39617 0.41138 0.42464 0.44023 Eigenvalues --- 0.45348 0.46411 0.49618 0.52598 0.53973 Eigenvalues --- 0.55109 0.55802 0.56111 0.57526 0.91201 Eigenvalues --- 0.943651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.99010 0.03280 -0.01835 -0.01445 0.00991 Cosine: 0.950 > 0.500 Length: 1.014 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00068697 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76321 -0.00026 -0.00004 -0.00043 -0.00047 2.76274 R2 2.06720 0.00003 -0.00007 0.00014 0.00007 2.06727 R3 2.06720 0.00003 -0.00007 0.00014 0.00007 2.06727 R4 2.05977 -0.00001 0.00002 -0.00014 -0.00011 2.05965 R5 2.76485 -0.00021 0.00001 -0.00019 -0.00019 2.76466 R6 2.06527 0.00001 -0.00007 0.00007 -0.00000 2.06527 R7 2.06527 0.00001 -0.00007 0.00007 -0.00000 2.06527 R8 2.05862 -0.00000 0.00006 -0.00014 -0.00008 2.05854 R9 2.77348 -0.00024 0.00025 -0.00045 -0.00020 2.77328 R10 2.06517 0.00003 -0.00004 0.00008 0.00004 2.06522 R11 2.06517 0.00003 -0.00004 0.00008 0.00004 2.06522 R12 2.05455 -0.00004 0.00003 -0.00018 -0.00016 2.05440 R13 2.51352 -0.00003 0.00004 -0.00011 -0.00007 2.51346 R14 2.56394 -0.00034 -0.00024 -0.00068 -0.00091 2.56303 R15 2.04623 -0.00042 -0.00049 -0.00047 -0.00097 2.04526 R16 2.60943 0.00013 -0.00013 0.00059 0.00047 2.60989 R17 2.71185 -0.00046 -0.00039 -0.00050 -0.00090 2.71095 R18 2.62369 -0.00012 0.00014 0.00011 0.00025 2.62394 R19 2.56948 -0.00005 -0.00011 0.00017 0.00006 2.56953 R20 2.60383 -0.00067 -0.00042 -0.00108 -0.00150 2.60234 R21 2.66761 0.00039 -0.00030 0.00151 0.00121 2.66882 R22 2.32491 -0.00042 -0.00052 -0.00025 -0.00076 2.32415 R23 2.62824 -0.00020 -0.00032 0.00007 -0.00025 2.62799 R24 2.67176 -0.00079 -0.00032 -0.00114 -0.00146 2.67029 R25 2.31076 0.00010 -0.00031 0.00033 0.00002 2.31078 A1 1.92404 0.00002 -0.00016 0.00032 0.00016 1.92420 A2 1.92404 0.00002 -0.00016 0.00032 0.00016 1.92420 A3 1.87751 0.00001 0.00025 -0.00020 0.00006 1.87756 A4 1.91005 -0.00002 0.00005 -0.00013 -0.00008 1.90997 A5 1.91399 -0.00002 0.00000 -0.00016 -0.00015 1.91384 A6 1.91399 -0.00002 0.00000 -0.00016 -0.00015 1.91384 A7 1.92060 -0.00001 -0.00028 0.00020 -0.00008 1.92052 A8 1.92060 -0.00001 -0.00028 0.00020 -0.00008 1.92052 A9 1.87967 -0.00002 0.00050 -0.00074 -0.00024 1.87944 A10 1.89230 0.00005 0.00008 0.00049 0.00057 1.89286 A11 1.92545 -0.00001 -0.00001 -0.00008 -0.00009 1.92536 A12 1.92545 -0.00001 -0.00001 -0.00008 -0.00009 1.92536 A13 1.91501 0.00004 -0.00019 0.00033 0.00014 1.91516 A14 1.91501 0.00004 -0.00019 0.00033 0.00014 1.91516 A15 1.88164 -0.00002 0.00045 -0.00070 -0.00025 1.88139 A16 1.88905 0.00003 -0.00008 0.00061 0.00053 1.88958 A17 1.93163 -0.00004 -0.00001 -0.00028 -0.00029 1.93135 A18 1.93163 -0.00004 -0.00001 -0.00028 -0.00029 1.93135 A19 1.98511 0.00023 -0.00008 0.00092 0.00084 1.98595 A20 2.17358 -0.00028 0.00012 -0.00162 -0.00150 2.17208 A21 2.12449 0.00005 -0.00003 0.00070 0.00066 2.12516 A22 2.15062 -0.00016 -0.00021 -0.00025 -0.00046 2.15016 A23 1.83460 -0.00001 0.00016 -0.00027 -0.00010 1.83450 A24 2.29797 0.00016 0.00005 0.00051 0.00056 2.29853 A25 1.95200 -0.00002 -0.00023 0.00025 0.00001 1.95201 A26 2.12006 0.00011 0.00016 0.00036 0.00053 2.12059 A27 2.21113 -0.00009 0.00007 -0.00061 -0.00054 2.21059 A28 1.94818 0.00001 0.00028 -0.00032 -0.00006 1.94813 A29 2.21919 -0.00002 -0.00021 0.00035 0.00014 2.21933 A30 2.11581 0.00001 -0.00006 -0.00003 -0.00008 2.11573 A31 2.03409 0.00013 0.00030 -0.00007 0.00024 2.03432 A32 2.11317 -0.00040 -0.00025 -0.00104 -0.00129 2.11189 A33 2.13592 0.00027 -0.00005 0.00111 0.00105 2.13697 A34 1.80911 -0.00016 0.00022 -0.00071 -0.00049 1.80862 A35 2.23034 0.00008 0.00019 0.00052 0.00070 2.23105 A36 2.20888 -0.00003 -0.00012 -0.00032 -0.00044 2.20844 A37 1.84397 -0.00005 -0.00007 -0.00020 -0.00027 1.84370 A38 2.12710 -0.00002 -0.00006 0.00001 -0.00005 2.12705 A39 2.05857 0.00001 0.00028 -0.00012 0.00016 2.05873 A40 2.09752 0.00001 -0.00022 0.00011 -0.00010 2.09741 A41 2.02089 -0.00022 0.00008 -0.00098 -0.00089 2.02000 A42 2.04639 0.00031 0.00023 0.00080 0.00103 2.04742 A43 2.21591 -0.00010 -0.00031 0.00018 -0.00014 2.21577 D1 1.05530 0.00001 -0.00007 0.00013 0.00006 1.05536 D2 -2.08629 0.00001 -0.00007 0.00013 0.00006 -2.08624 D3 -1.05530 -0.00001 0.00007 -0.00013 -0.00006 -1.05536 D4 2.08629 -0.00001 0.00007 -0.00013 -0.00006 2.08624 D5 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.09950 0.00003 -0.00013 0.00043 0.00030 -2.09920 D8 1.04209 0.00003 -0.00013 0.00043 0.00030 1.04239 D9 2.09950 -0.00003 0.00013 -0.00043 -0.00030 2.09920 D10 -1.04209 -0.00003 0.00013 -0.00043 -0.00030 -1.04239 D11 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D13 1.03666 0.00004 -0.00017 0.00058 0.00041 1.03707 D14 -2.10494 0.00004 -0.00017 0.00058 0.00041 -2.10452 D15 -1.03666 -0.00004 0.00017 -0.00058 -0.00041 -1.03707 D16 2.10494 -0.00004 0.00017 -0.00058 -0.00041 2.10452 D17 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D32 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D39 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D40 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D43 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D44 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D45 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D47 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D50 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D51 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D54 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000788 0.002500 YES RMS Force 0.000152 0.001667 YES Maximum Displacement 0.003140 0.010000 YES RMS Displacement 0.000687 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.4622 -DE/DX = -0.0003 ! ! R2 R(1,15) 1.0939 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,17) 1.09 -DE/DX = 0.0 ! ! R5 R(2,11) 1.4631 -DE/DX = -0.0002 ! ! R6 R(2,18) 1.0929 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0929 -DE/DX = 0.0 ! ! R8 R(2,20) 1.0894 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4677 -DE/DX = -0.0002 ! ! R10 R(3,21) 1.0928 -DE/DX = 0.0 ! ! R11 R(3,22) 1.0928 -DE/DX = 0.0 ! ! R12 R(3,23) 1.0872 -DE/DX = 0.0 ! ! R13 R(4,9) 1.3301 -DE/DX = 0.0 ! ! R14 R(4,10) 1.3568 -DE/DX = -0.0003 ! ! R15 R(4,24) 1.0828 -DE/DX = -0.0004 ! ! R16 R(5,6) 1.3808 -DE/DX = 0.0001 ! ! R17 R(5,7) 1.435 -DE/DX = -0.0005 ! ! R18 R(5,10) 1.3884 -DE/DX = -0.0001 ! ! R19 R(6,9) 1.3597 -DE/DX = -0.0001 ! ! R20 R(6,11) 1.3779 -DE/DX = -0.0007 ! ! R21 R(7,12) 1.4116 -DE/DX = 0.0004 ! ! R22 R(7,13) 1.2303 -DE/DX = -0.0004 ! ! R23 R(8,11) 1.3908 -DE/DX = -0.0002 ! ! R24 R(8,12) 1.4138 -DE/DX = -0.0008 ! ! R25 R(8,14) 1.2228 -DE/DX = 0.0001 ! ! A1 A(10,1,15) 110.2395 -DE/DX = 0.0 ! ! A2 A(10,1,16) 110.2395 -DE/DX = 0.0 ! ! A3 A(10,1,17) 107.5731 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.4378 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.6633 -DE/DX = 0.0 ! ! A6 A(16,1,17) 109.6633 -DE/DX = 0.0 ! ! A7 A(11,2,18) 110.0422 -DE/DX = 0.0 ! ! A8 A(11,2,19) 110.0422 -DE/DX = 0.0 ! ! A9 A(11,2,20) 107.6973 -DE/DX = 0.0 ! ! A10 A(18,2,19) 108.4206 -DE/DX = 0.0 ! ! A11 A(18,2,20) 110.32 -DE/DX = 0.0 ! ! A12 A(19,2,20) 110.32 -DE/DX = 0.0 ! ! A13 A(12,3,21) 109.7222 -DE/DX = 0.0 ! ! A14 A(12,3,22) 109.7222 -DE/DX = 0.0 ! ! A15 A(12,3,23) 107.8099 -DE/DX = 0.0 ! ! A16 A(21,3,22) 108.2344 -DE/DX = 0.0 ! ! A17 A(21,3,23) 110.6743 -DE/DX = 0.0 ! ! A18 A(22,3,23) 110.6743 -DE/DX = 0.0 ! ! A19 A(9,4,10) 113.7382 -DE/DX = 0.0002 ! ! A20 A(9,4,24) 124.5372 -DE/DX = -0.0003 ! ! A21 A(10,4,24) 121.7246 -DE/DX = 0.0 ! ! A22 A(6,5,7) 123.2212 -DE/DX = -0.0002 ! ! A23 A(6,5,10) 105.115 -DE/DX = 0.0 ! ! A24 A(7,5,10) 131.6638 -DE/DX = 0.0002 ! ! A25 A(5,6,9) 111.8411 -DE/DX = 0.0 ! ! A26 A(5,6,11) 121.4704 -DE/DX = 0.0001 ! ! A27 A(9,6,11) 126.6884 -DE/DX = -0.0001 ! ! A28 A(5,7,12) 111.6226 -DE/DX = 0.0 ! ! A29 A(5,7,13) 127.1505 -DE/DX = 0.0 ! ! A30 A(12,7,13) 121.2269 -DE/DX = 0.0 ! ! A31 A(11,8,12) 116.5447 -DE/DX = 0.0001 ! ! A32 A(11,8,14) 121.076 -DE/DX = -0.0004 ! ! A33 A(12,8,14) 122.3793 -DE/DX = 0.0003 ! ! A34 A(4,9,6) 103.6541 -DE/DX = -0.0002 ! ! A35 A(1,10,4) 127.7891 -DE/DX = 0.0001 ! ! A36 A(1,10,5) 126.5593 -DE/DX = 0.0 ! ! A37 A(4,10,5) 105.6515 -DE/DX = -0.0001 ! ! A38 A(2,11,6) 121.8738 -DE/DX = 0.0 ! ! A39 A(2,11,8) 117.9474 -DE/DX = 0.0 ! ! A40 A(6,11,8) 120.1788 -DE/DX = 0.0 ! ! A41 A(3,12,7) 115.7883 -DE/DX = -0.0002 ! ! A42 A(3,12,8) 117.2494 -DE/DX = 0.0003 ! ! A43 A(7,12,8) 126.9623 -DE/DX = -0.0001 ! ! D1 D(15,1,10,4) 60.4644 -DE/DX = 0.0 ! ! D2 D(15,1,10,5) -119.5356 -DE/DX = 0.0 ! ! D3 D(16,1,10,4) -60.4644 -DE/DX = 0.0 ! ! D4 D(16,1,10,5) 119.5356 -DE/DX = 0.0 ! ! D5 D(17,1,10,4) 180.0 -DE/DX = 0.0 ! ! D6 D(17,1,10,5) 0.0 -DE/DX = 0.0 ! ! D7 D(18,2,11,6) -120.2927 -DE/DX = 0.0 ! ! D8 D(18,2,11,8) 59.7073 -DE/DX = 0.0 ! ! D9 D(19,2,11,6) 120.2927 -DE/DX = 0.0 ! ! D10 D(19,2,11,8) -59.7073 -DE/DX = 0.0 ! ! D11 D(20,2,11,6) 0.0 -DE/DX = 0.0 ! ! D12 D(20,2,11,8) 180.0 -DE/DX = 0.0 ! ! D13 D(21,3,12,7) 59.396 -DE/DX = 0.0 ! ! D14 D(21,3,12,8) -120.604 -DE/DX = 0.0 ! ! D15 D(22,3,12,7) -59.396 -DE/DX = 0.0 ! ! D16 D(22,3,12,8) 120.604 -DE/DX = 0.0 ! ! D17 D(23,3,12,7) 180.0 -DE/DX = 0.0 ! ! D18 D(23,3,12,8) 0.0 -DE/DX = 0.0 ! ! D19 D(10,4,9,6) 0.0 -DE/DX = 0.0 ! ! D20 D(24,4,9,6) 180.0 -DE/DX = 0.0 ! ! D21 D(9,4,10,1) 180.0 -DE/DX = 0.0 ! ! D22 D(9,4,10,5) 0.0 -DE/DX = 0.0 ! ! D23 D(24,4,10,1) 0.0 -DE/DX = 0.0 ! ! D24 D(24,4,10,5) 180.0 -DE/DX = 0.0 ! ! D25 D(7,5,6,9) 180.0 -DE/DX = 0.0 ! ! D26 D(7,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D28 D(10,5,6,11) 180.0 -DE/DX = 0.0 ! ! D29 D(6,5,7,12) 0.0 -DE/DX = 0.0 ! ! D30 D(6,5,7,13) 180.0 -DE/DX = 0.0 ! ! D31 D(10,5,7,12) 180.0 -DE/DX = 0.0 ! ! D32 D(10,5,7,13) 0.0 -DE/DX = 0.0 ! ! D33 D(6,5,10,1) 180.0 -DE/DX = 0.0 ! ! D34 D(6,5,10,4) 0.0 -DE/DX = 0.0 ! ! D35 D(7,5,10,1) 0.0 -DE/DX = 0.0 ! ! D36 D(7,5,10,4) 180.0 -DE/DX = 0.0 ! ! D37 D(5,6,9,4) 0.0 -DE/DX = 0.0 ! ! D38 D(11,6,9,4) 180.0 -DE/DX = 0.0 ! ! D39 D(5,6,11,2) 180.0 -DE/DX = 0.0 ! ! D40 D(5,6,11,8) 0.0 -DE/DX = 0.0 ! ! D41 D(9,6,11,2) 0.0 -DE/DX = 0.0 ! ! D42 D(9,6,11,8) 180.0 -DE/DX = 0.0 ! ! D43 D(5,7,12,3) 180.0 -DE/DX = 0.0 ! ! D44 D(5,7,12,8) 0.0 -DE/DX = 0.0 ! ! D45 D(13,7,12,3) 0.0 -DE/DX = 0.0 ! ! D46 D(13,7,12,8) 180.0 -DE/DX = 0.0 ! ! D47 D(12,8,11,2) 180.0 -DE/DX = 0.0 ! ! D48 D(12,8,11,6) 0.0 -DE/DX = 0.0 ! ! D49 D(14,8,11,2) 0.0 -DE/DX = 0.0 ! ! D50 D(14,8,11,6) 180.0 -DE/DX = 0.0 ! ! D51 D(11,8,12,3) 180.0 -DE/DX = 0.0 ! ! D52 D(11,8,12,7) 0.0 -DE/DX = 0.0 ! ! D53 D(14,8,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(14,8,12,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.108296 0.000000 3 C 5.609215 4.906147 0.000000 4 C 2.531854 4.240582 5.864441 0.000000 5 C 2.546429 3.755288 3.701750 2.187442 0.000000 6 C 3.626232 2.483608 4.183862 2.114669 1.380850 7 C 3.214974 4.349498 2.439144 3.604557 1.435049 8 C 5.317100 2.445879 2.460310 4.478991 2.798039 9 N 3.661399 2.966757 5.534151 1.330099 2.269930 10 N 1.462229 4.667752 4.988504 1.356778 1.388396 11 N 4.890867 1.463096 3.718485 3.461553 2.406642 12 N 4.577196 3.724873 1.467661 4.457331 2.354793 13 O 3.173097 5.577754 2.701430 4.353740 2.388602 14 O 6.534583 2.718754 2.754137 5.628779 4.020820 15 H 1.093916 6.633680 6.302722 2.873652 3.246863 16 H 1.093916 6.633680 6.302722 2.873652 3.246863 17 H 1.089981 6.369513 4.973690 3.366938 2.619430 18 H 6.753742 1.092895 5.085684 4.957411 4.378805 19 H 6.753742 1.092895 5.085684 4.957411 4.378805 20 H 5.978156 1.089373 5.762947 3.790640 3.904588 21 H 5.664517 5.568780 1.092843 6.185114 4.033141 22 H 5.664517 5.568780 1.092843 6.185114 4.033141 23 H 6.552417 4.777624 1.087223 6.508375 4.431368 24 H 2.831882 5.101696 6.920974 1.082816 3.223611 6 7 8 9 10 6 C 0.000000 7 C 2.477383 0.000000 8 C 2.399925 2.528198 0.000000 9 N 1.359709 3.634424 3.688492 0.000000 10 N 2.198686 2.576036 4.150993 2.250103 0.000000 11 N 1.377890 2.886524 1.390804 2.446655 3.520040 12 N 2.716305 1.411640 1.413834 4.067045 3.715389 13 O 3.629488 1.230290 3.628715 4.658259 3.101499 14 O 3.518513 3.630422 1.222801 4.717364 5.370414 15 H 4.203486 3.948899 5.977844 4.069005 2.107482 16 H 4.203486 3.948899 5.977844 4.069005 2.107482 17 H 3.927056 2.756958 5.153735 4.302321 2.070890 18 H 3.196211 4.829424 2.736504 3.713186 5.340746 19 H 3.196211 4.829424 2.736504 3.713186 5.340746 20 H 2.525315 4.804177 3.334656 2.460570 4.516724 21 H 4.671935 2.710690 3.181824 5.980401 5.212449 22 H 4.671935 2.710690 3.181824 5.980401 5.212449 23 H 4.624485 3.338773 2.457575 5.979853 5.786568 24 H 3.166794 4.607337 5.550770 2.138862 2.135039 11 12 13 14 15 11 N 0.000000 12 N 2.385537 0.000000 13 O 4.115271 2.303709 0.000000 14 O 2.277119 2.312105 4.615737 0.000000 15 H 5.487535 5.280794 3.875363 7.187130 0.000000 16 H 5.487535 5.280794 3.875363 7.187130 1.785988 17 H 5.018916 4.168481 2.346491 6.329347 1.785257 18 H 2.105011 4.058996 6.028205 2.709315 7.175131 19 H 2.105011 4.058996 6.028205 2.709315 7.392506 20 H 2.072778 4.458315 6.023185 3.780014 6.425278 21 H 4.348086 2.104960 2.668548 3.507878 6.215804 22 H 4.348086 2.104960 2.668548 3.507878 6.465214 23 H 3.843699 2.076581 3.766524 2.230818 7.239522 24 H 4.478593 5.529211 5.236103 6.685057 2.924702 16 17 18 19 20 16 H 0.000000 17 H 1.785257 0.000000 18 H 7.392506 6.964184 0.000000 19 H 7.175131 6.964184 1.773045 0.000000 20 H 6.425278 6.419974 1.791099 1.791099 0.000000 21 H 6.465214 4.936772 5.624672 5.897185 6.381584 22 H 6.215804 4.936772 5.897185 5.624672 6.381584 23 H 7.239522 5.990396 4.821020 4.821020 5.753857 24 H 2.924702 3.847614 5.808127 5.808127 4.489916 21 22 23 24 21 H 0.000000 22 H 1.770882 0.000000 23 H 1.793136 1.793136 0.000000 24 H 7.206538 7.206538 7.586713 0.000000 Framework group CS[SG(C8H4N4O2),X(H6)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352085 3.448488 0.000000 2 6 0 -2.258031 -2.074063 0.000000 3 6 0 2.631980 -1.676487 0.000000 4 6 0 -1.817595 2.143585 0.000000 5 6 0 -0.000000 0.926518 0.000000 6 6 0 -1.136152 0.141721 0.000000 7 6 0 1.329198 0.385596 0.000000 8 6 0 0.178964 -1.865792 0.000000 9 7 0 -2.269678 0.892672 0.000000 10 7 0 -0.463908 2.235117 0.000000 11 7 0 -1.060092 -1.234068 0.000000 12 7 0 1.316352 -1.025985 0.000000 13 8 0 2.387006 1.013813 0.000000 14 8 0 0.265572 -3.085522 0.000000 15 1 0 0.143415 4.044869 0.892994 16 1 0 0.143415 4.044869 -0.892994 17 1 0 1.398000 3.141696 0.000000 18 1 0 -2.267369 -2.713132 0.886523 19 1 0 -2.267369 -2.713132 -0.886523 20 1 0 -3.125007 -1.414451 0.000000 21 1 0 3.194698 -1.370464 0.885441 22 1 0 3.194698 -1.370464 -0.885441 23 1 0 2.471282 -2.751768 0.000000 24 1 0 -2.447816 3.024103 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0531072 0.7037226 0.4252241 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (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 -- -19.12504 -19.12014 -14.41759 -14.39543 -14.38826 Alpha occ. eigenvalues -- -14.33823 -10.32670 -10.30478 -10.26727 -10.26573 Alpha occ. eigenvalues -- -10.24243 -10.22812 -10.22251 -10.21175 -1.06966 Alpha occ. eigenvalues -- -1.04458 -1.03513 -0.96889 -0.93222 -0.90283 Alpha occ. eigenvalues -- -0.79292 -0.73865 -0.73054 -0.70887 -0.65437 Alpha occ. eigenvalues -- -0.63972 -0.60026 -0.57918 -0.53050 -0.50529 Alpha occ. eigenvalues -- -0.50361 -0.47963 -0.47736 -0.45243 -0.45153 Alpha occ. eigenvalues -- -0.44983 -0.43456 -0.42570 -0.42136 -0.41706 Alpha occ. eigenvalues -- -0.40110 -0.38991 -0.38985 -0.38224 -0.32393 Alpha occ. eigenvalues -- -0.30188 -0.28563 -0.28127 -0.26592 -0.25938 Alpha occ. eigenvalues -- -0.21887 Alpha virt. eigenvalues -- -0.03199 0.02411 0.03173 0.09730 0.11175 Alpha virt. eigenvalues -- 0.11649 0.12337 0.13192 0.13343 0.14309 Alpha virt. eigenvalues -- 0.15164 0.15686 0.16303 0.17696 0.17696 Alpha virt. eigenvalues -- 0.18369 0.19086 0.20518 0.23046 0.24278 Alpha virt. eigenvalues -- 0.26171 0.29708 0.30876 0.33215 0.35005 Alpha virt. eigenvalues -- 0.35583 0.39128 0.41507 0.46336 0.46734 Alpha virt. eigenvalues -- 0.47560 0.49333 0.50671 0.51624 0.52470 Alpha virt. eigenvalues -- 0.53454 0.55740 0.56484 0.58279 0.58850 Alpha virt. eigenvalues -- 0.61842 0.63181 0.64723 0.66405 0.66915 Alpha virt. eigenvalues -- 0.67250 0.69223 0.69395 0.70716 0.73372 Alpha virt. eigenvalues -- 0.73970 0.73994 0.77656 0.78418 0.79254 Alpha virt. eigenvalues -- 0.81768 0.82523 0.83334 0.84332 0.85580 Alpha virt. eigenvalues -- 0.85925 0.88079 0.88521 0.89360 0.89732 Alpha virt. eigenvalues -- 0.90606 0.92061 0.92893 0.93743 0.94470 Alpha virt. eigenvalues -- 0.96553 0.97155 1.02330 1.04864 1.05191 Alpha virt. eigenvalues -- 1.08467 1.09407 1.11171 1.14304 1.17546 Alpha virt. eigenvalues -- 1.18442 1.22689 1.24377 1.28806 1.29308 Alpha virt. eigenvalues -- 1.30873 1.31573 1.35451 1.35733 1.37258 Alpha virt. eigenvalues -- 1.38586 1.39846 1.40961 1.43837 1.46442 Alpha virt. eigenvalues -- 1.46567 1.50564 1.53395 1.61259 1.62103 Alpha virt. eigenvalues -- 1.67669 1.72971 1.74194 1.74894 1.76076 Alpha virt. eigenvalues -- 1.79352 1.79799 1.81362 1.82870 1.85045 Alpha virt. eigenvalues -- 1.86901 1.87938 1.89005 1.89540 1.92345 Alpha virt. eigenvalues -- 1.94965 1.96201 1.96609 1.97786 2.00258 Alpha virt. eigenvalues -- 2.00861 2.05787 2.07620 2.08976 2.09738 Alpha virt. eigenvalues -- 2.11389 2.11899 2.18173 2.18231 2.21684 Alpha virt. eigenvalues -- 2.24302 2.26298 2.27677 2.27950 2.28226 Alpha virt. eigenvalues -- 2.31232 2.33072 2.33127 2.34488 2.37314 Alpha virt. eigenvalues -- 2.40196 2.42500 2.43806 2.45519 2.49060 Alpha virt. eigenvalues -- 2.55438 2.57097 2.61493 2.62833 2.66464 Alpha virt. eigenvalues -- 2.67936 2.69125 2.74321 2.75741 2.76884 Alpha virt. eigenvalues -- 2.82090 2.92480 2.94288 2.95344 3.01114 Alpha virt. eigenvalues -- 3.01776 3.06510 3.17881 3.35524 3.48377 Alpha virt. eigenvalues -- 3.98461 4.03850 4.06644 4.11704 4.17150 Alpha virt. eigenvalues -- 4.20668 4.22637 4.27650 4.30718 4.37741 Alpha virt. eigenvalues -- 4.44778 4.61324 4.66029 4.87173 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.351663 2 C -0.321304 3 C -0.317011 4 C 0.221714 5 C 0.216970 6 C 0.472351 7 C 0.642642 8 C 0.779935 9 N -0.510306 10 N -0.486047 11 N -0.584029 12 N -0.571998 13 O -0.542405 14 O -0.525045 15 H 0.178805 16 H 0.178805 17 H 0.231078 18 H 0.181839 19 H 0.181839 20 H 0.197911 21 H 0.176394 22 H 0.176394 23 H 0.203614 24 H 0.169519 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.237024 2 C 0.240284 3 C 0.239390 4 C 0.391233 5 C 0.216970 6 C 0.472351 7 C 0.642642 8 C 0.779935 9 N -0.510306 10 N -0.486047 11 N -0.584029 12 N -0.571998 13 O -0.542405 14 O -0.525045 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2553.5161 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4532 Y= 3.4313 Z= 0.0000 Tot= 3.7263 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C8H10N4O2\MILO\20-Oct-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\caffeine_9684\\0,1\C,-2.3911965921, 2.5096243997,0.\C,3.0553403121,-0.2556082427,0.\C,-1.0528539848,-2.937 5885928,0.\C,0.1230434893,2.8077516906,0.\C,-0.5676918642,0.7322303477 ,0.\C,0.8110699456,0.808140636,0.\C,-1.2867307673,-0.509682668,0.\C,1. 0017637216,-1.5841966131,0.\N,1.2467806211,2.0961482941,0.\N,-1.002862 9519,2.0506646659,0.\N,1.593927122,-0.3257533577,0.\N,-0.4116805707,-1 .6173893196,0.\O,-2.5076382246,-0.6613358139,0.\O,1.6806646878,-2.6012 194473,0.\H,-2.5916956449,3.1088016099,-0.8929938146\H,-2.5916956449,3 .1088016099,0.8929938146\H,-3.0298097814,1.626316983,0.\H,3.454288067, -0.7549454876,-0.8865227438\H,3.454288067,-0.7549454876,0.8865227438\H ,3.3363601798,0.796894087,0.\H,-1.6850765734,-3.0405240107,-0.88544091 44\H,-1.6850765734,-3.0405240107,0.8854409144\H,-0.2670124271,-3.68892 49983,0.\H,0.0816035206,3.8897740718,0.\\Version=IA64L-G03RevC.02\Stat e=1-A'\HF=-680.3762912\RMSD=3.603e-09\RMSF=2.875e-04\Dipole=-0.3752846 ,1.4172009,0.\PG=CS [SG(C8H4N4O2),X(H6)]\\@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 3 minutes 10.6 seconds. File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 03 at Fri Oct 20 19:56:01 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-999.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 1733. 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-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ------------- caffeine_9684 ------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-2.3911965921,2.5096243997,0. C,0,3.0553403121,-0.2556082427,0. C,0,-1.0528539848,-2.9375885928,0. C,0,0.1230434893,2.8077516906,0. C,0,-0.5676918642,0.7322303477,0. C,0,0.8110699456,0.808140636,0. C,0,-1.2867307673,-0.509682668,0. C,0,1.0017637216,-1.5841966131,0. N,0,1.2467806211,2.0961482941,0. N,0,-1.0028629519,2.0506646659,0. N,0,1.593927122,-0.3257533577,0. N,0,-0.4116805707,-1.6173893196,0. O,0,-2.5076382246,-0.6613358139,0. O,0,1.6806646878,-2.6012194473,0. H,0,-2.5916956449,3.1088016099,-0.8929938146 H,0,-2.5916956449,3.1088016099,0.8929938146 H,0,-3.0298097814,1.626316983,0. H,0,3.454288067,-0.7549454876,-0.8865227438 H,0,3.454288067,-0.7549454876,0.8865227438 H,0,3.3363601798,0.796894087,0. H,0,-1.6850765734,-3.0405240107,-0.8854409144 H,0,-1.6850765734,-3.0405240107,0.8854409144 H,0,-0.2670124271,-3.6889249983,0. H,0,0.0816035206,3.8897740718,0. Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.108296 0.000000 3 C 5.609215 4.906147 0.000000 4 C 2.531854 4.240582 5.864441 0.000000 5 C 2.546429 3.755288 3.701750 2.187442 0.000000 6 C 3.626232 2.483608 4.183862 2.114669 1.380850 7 C 3.214974 4.349498 2.439144 3.604557 1.435049 8 C 5.317100 2.445879 2.460310 4.478991 2.798039 9 N 3.661399 2.966757 5.534151 1.330099 2.269930 10 N 1.462229 4.667752 4.988504 1.356778 1.388396 11 N 4.890867 1.463096 3.718485 3.461553 2.406642 12 N 4.577196 3.724873 1.467661 4.457331 2.354793 13 O 3.173097 5.577754 2.701430 4.353740 2.388602 14 O 6.534583 2.718754 2.754137 5.628779 4.020820 15 H 1.093916 6.633680 6.302722 2.873652 3.246863 16 H 1.093916 6.633680 6.302722 2.873652 3.246863 17 H 1.089981 6.369513 4.973690 3.366938 2.619430 18 H 6.753742 1.092895 5.085684 4.957411 4.378805 19 H 6.753742 1.092895 5.085684 4.957411 4.378805 20 H 5.978156 1.089373 5.762947 3.790640 3.904588 21 H 5.664517 5.568780 1.092843 6.185114 4.033141 22 H 5.664517 5.568780 1.092843 6.185114 4.033141 23 H 6.552417 4.777624 1.087223 6.508375 4.431368 24 H 2.831882 5.101696 6.920974 1.082816 3.223611 6 7 8 9 10 6 C 0.000000 7 C 2.477383 0.000000 8 C 2.399925 2.528198 0.000000 9 N 1.359709 3.634424 3.688492 0.000000 10 N 2.198686 2.576036 4.150993 2.250103 0.000000 11 N 1.377890 2.886524 1.390804 2.446655 3.520040 12 N 2.716305 1.411640 1.413834 4.067045 3.715389 13 O 3.629488 1.230290 3.628715 4.658259 3.101499 14 O 3.518513 3.630422 1.222801 4.717364 5.370414 15 H 4.203486 3.948899 5.977844 4.069005 2.107482 16 H 4.203486 3.948899 5.977844 4.069005 2.107482 17 H 3.927056 2.756958 5.153735 4.302321 2.070890 18 H 3.196211 4.829424 2.736504 3.713186 5.340746 19 H 3.196211 4.829424 2.736504 3.713186 5.340746 20 H 2.525315 4.804177 3.334656 2.460570 4.516724 21 H 4.671935 2.710690 3.181824 5.980401 5.212449 22 H 4.671935 2.710690 3.181824 5.980401 5.212449 23 H 4.624485 3.338773 2.457575 5.979853 5.786568 24 H 3.166794 4.607337 5.550770 2.138862 2.135039 11 12 13 14 15 11 N 0.000000 12 N 2.385537 0.000000 13 O 4.115271 2.303709 0.000000 14 O 2.277119 2.312105 4.615737 0.000000 15 H 5.487535 5.280794 3.875363 7.187130 0.000000 16 H 5.487535 5.280794 3.875363 7.187130 1.785988 17 H 5.018916 4.168481 2.346491 6.329347 1.785257 18 H 2.105011 4.058996 6.028205 2.709315 7.175131 19 H 2.105011 4.058996 6.028205 2.709315 7.392506 20 H 2.072778 4.458315 6.023185 3.780014 6.425278 21 H 4.348086 2.104960 2.668548 3.507878 6.215804 22 H 4.348086 2.104960 2.668548 3.507878 6.465214 23 H 3.843699 2.076581 3.766524 2.230818 7.239522 24 H 4.478593 5.529211 5.236103 6.685057 2.924702 16 17 18 19 20 16 H 0.000000 17 H 1.785257 0.000000 18 H 7.392506 6.964184 0.000000 19 H 7.175131 6.964184 1.773045 0.000000 20 H 6.425278 6.419974 1.791099 1.791099 0.000000 21 H 6.465214 4.936772 5.624672 5.897185 6.381584 22 H 6.215804 4.936772 5.897185 5.624672 6.381584 23 H 7.239522 5.990396 4.821020 4.821020 5.753857 24 H 2.924702 3.847614 5.808127 5.808127 4.489916 21 22 23 24 21 H 0.000000 22 H 1.770882 0.000000 23 H 1.793136 1.793136 0.000000 24 H 7.206538 7.206538 7.586713 0.000000 Framework group CS[SG(C8H4N4O2),X(H6)] Deg. of freedom 42 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352085 3.448488 0.000000 2 6 0 -2.258031 -2.074063 0.000000 3 6 0 2.631980 -1.676487 0.000000 4 6 0 -1.817595 2.143585 0.000000 5 6 0 0.000000 0.926518 0.000000 6 6 0 -1.136152 0.141721 0.000000 7 6 0 1.329198 0.385596 0.000000 8 6 0 0.178964 -1.865792 0.000000 9 7 0 -2.269678 0.892672 0.000000 10 7 0 -0.463908 2.235117 0.000000 11 7 0 -1.060092 -1.234068 0.000000 12 7 0 1.316352 -1.025985 0.000000 13 8 0 2.387006 1.013813 0.000000 14 8 0 0.265572 -3.085522 0.000000 15 1 0 0.143415 4.044869 0.892994 16 1 0 0.143415 4.044869 -0.892994 17 1 0 1.398000 3.141696 0.000000 18 1 0 -2.267369 -2.713132 0.886523 19 1 0 -2.267369 -2.713132 -0.886523 20 1 0 -3.125007 -1.414451 0.000000 21 1 0 3.194698 -1.370464 0.885441 22 1 0 3.194698 -1.370464 -0.885441 23 1 0 2.471282 -2.751768 0.000000 24 1 0 -2.447816 3.024103 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0531072 0.7037226 0.4252241 176 basis functions, 270 primitive gaussians, 176 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 926.9059726037 Hartrees. NAtoms= 24 NActive= 24 NUniq= 21 SFac= 1.40D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') SCF Done: E(RPBE+HF-PBE) = -675.916513396 A.U. after 12 cycles Convg = 0.9963D-08 -V/T = 2.0084 S**2 = 0.0000 NROrb= 176 NOA= 51 NOB= 51 NVA= 125 NVB= 125 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: 4 ShMem 1 Linda. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 176.1983 Anisotropy = 49.6016 XX= 171.8921 YX= 23.1307 ZX= -0.0000 XY= 27.5191 YY= 192.1056 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 164.5971 Eigenvalues: 154.7317 164.5971 209.2660 2 C Isotropic = 176.4103 Anisotropy = 40.9015 XX= 189.5966 YX= 22.4072 ZX= -0.0000 XY= 21.3211 YY= 169.7295 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 169.9049 Eigenvalues: 155.6481 169.9049 203.6780 3 C Isotropic = 178.4635 Anisotropy = 35.9131 XX= 192.8789 YX= -18.0973 ZX= -0.0000 XY= -19.6278 YY= 165.0580 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 177.4536 Eigenvalues: 155.5314 177.4536 202.4056 4 C Isotropic = 82.4176 Anisotropy = 76.1004 XX= 51.5651 YX= 18.8627 ZX= -0.0000 XY= 32.2504 YY= 62.5366 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 133.1512 Eigenvalues: 30.9121 83.1895 133.1512 5 C Isotropic = 108.6016 Anisotropy = 78.7040 XX= 85.8367 YX= 5.3540 ZX= -0.0000 XY= 7.6440 YY= 78.8972 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 161.0709 Eigenvalues: 74.9997 89.7342 161.0709 6 C Isotropic = 77.0820 Anisotropy = 91.1124 XX= 60.5598 YX= 20.9638 ZX= -0.0000 XY= -5.0746 YY= 32.8625 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 137.8236 Eigenvalues: 30.7455 62.6768 137.8236 7 C Isotropic = 68.2085 Anisotropy = 85.1021 XX= 72.3147 YX= 35.7176 ZX= -0.0000 XY= 42.7900 YY= 7.3676 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 124.9433 Eigenvalues: -11.1038 90.7862 124.9433 8 C Isotropic = 73.5970 Anisotropy = 57.1997 XX= -0.7937 YX= -13.4662 ZX= -0.0000 XY= -12.0666 YY= 109.8546 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 111.7301 Eigenvalues: -2.2476 111.3085 111.7301 9 N Isotropic = 42.7565 Anisotropy = 309.7054 XX= -8.3176 YX= 47.5551 ZX= -0.0000 XY= 52.7657 YY= -112.6397 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 249.2268 Eigenvalues: -132.8447 11.8874 249.2268 10 N Isotropic = 131.9328 Anisotropy = 102.5580 XX= 146.6411 YX= -24.3458 ZX= 0.0000 XY= -20.0974 YY= 48.8525 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 200.3048 Eigenvalues: 44.0397 151.4539 200.3048 11 N Isotropic = 166.9502 Anisotropy = 56.0077 XX= 162.3538 YX= -36.8409 ZX= -0.0000 XY= -45.1287 YY= 134.2080 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 204.2886 Eigenvalues: 104.9473 191.6145 204.2886 12 N Isotropic = 132.3150 Anisotropy = 75.9205 XX= 69.4829 YX= 28.2519 ZX= 0.0000 XY= 14.5683 YY= 144.5334 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 182.9287 Eigenvalues: 63.8048 150.2116 182.9287 13 O Isotropic = -19.1291 Anisotropy = 593.6426 XX= -249.2290 YX= -108.7900 ZX= -0.0000 XY= -117.3579 YY= -184.7910 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 376.6326 Eigenvalues: -334.5846 -99.4355 376.6326 14 O Isotropic = 26.1642 Anisotropy = 463.1891 XX= -65.5512 YX= -28.0407 ZX= 0.0000 XY= 14.1666 YY= -190.9132 ZY= 0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 334.9569 Eigenvalues: -191.2959 -65.1685 334.9569 15 H Isotropic = 28.3888 Anisotropy = 11.5712 XX= 25.1587 YX= 2.3484 ZX= 0.0358 XY= 1.6371 YY= 31.8697 ZY= 5.0996 XZ= -0.4870 YZ= 6.0837 ZZ= 28.1379 Eigenvalues: 23.1300 25.9334 36.1029 16 H Isotropic = 28.3888 Anisotropy = 11.5712 XX= 25.1587 YX= 2.3484 ZX= -0.0358 XY= 1.6371 YY= 31.8697 ZY= -5.0996 XZ= 0.4870 YZ= -6.0837 ZZ= 28.1379 Eigenvalues: 23.1300 25.9334 36.1029 17 H Isotropic = 26.3739 Anisotropy = 10.0762 XX= 33.0236 YX= -0.4780 ZX= -0.0000 XY= 1.6173 YY= 28.3022 ZY= -0.0000 XZ= -0.0000 YZ= 0.0000 ZZ= 17.7960 Eigenvalues: 17.7960 28.2344 33.0914 18 H Isotropic = 28.7144 Anisotropy = 11.9256 XX= 28.0618 YX= 4.2559 ZX= -2.3580 XY= 3.1183 YY= 29.1798 ZY= -4.7871 XZ= -2.4276 YZ= -6.1096 ZZ= 28.9016 Eigenvalues: 23.3477 26.1307 36.6648 19 H Isotropic = 28.7144 Anisotropy = 11.9256 XX= 28.0618 YX= 4.2559 ZX= 2.3580 XY= 3.1183 YY= 29.1798 ZY= 4.7871 XZ= 2.4276 YZ= 6.1096 ZZ= 28.9016 Eigenvalues: 23.3477 26.1307 36.6648 20 H Isotropic = 27.5131 Anisotropy = 10.2741 XX= 34.2432 YX= -0.9686 ZX= 0.0000 XY= -0.7238 YY= 28.3579 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 19.9381 Eigenvalues: 19.9381 28.2386 34.3624 21 H Isotropic = 29.0039 Anisotropy = 11.9750 XX= 32.0701 YX= -1.2560 ZX= 5.2842 XY= -1.8904 YY= 25.3463 ZY= 0.4215 XZ= 6.6562 YZ= 0.8722 ZZ= 29.5952 Eigenvalues: 23.4955 26.5290 36.9873 22 H Isotropic = 29.0039 Anisotropy = 11.9750 XX= 32.0701 YX= -1.2560 ZX= -5.2842 XY= -1.8904 YY= 25.3463 ZY= -0.4215 XZ= -6.6562 YZ= -0.8722 ZZ= 29.5952 Eigenvalues: 23.4955 26.5290 36.9873 23 H Isotropic = 27.3193 Anisotropy = 9.0299 XX= 28.9463 YX= -2.1105 ZX= 0.0000 XY= -1.2345 YY= 32.7025 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 20.3091 Eigenvalues: 20.3091 28.3095 33.3392 24 H Isotropic = 24.7781 Anisotropy = 5.6258 XX= 27.3431 YX= -1.5105 ZX= 0.0000 XY= -1.9723 YY= 25.9708 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 21.0205 Eigenvalues: 21.0205 24.7852 28.5287 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (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 -- -19.10102 -19.09250 -14.41734 -14.38959 -14.38157 Alpha occ. eigenvalues -- -14.32969 -10.32140 -10.30056 -10.26301 -10.26221 Alpha occ. eigenvalues -- -10.23600 -10.22767 -10.21300 -10.20396 -1.11490 Alpha occ. eigenvalues -- -1.09489 -1.08548 -1.00775 -0.96896 -0.94542 Alpha occ. eigenvalues -- -0.82631 -0.76673 -0.75797 -0.73504 -0.68264 Alpha occ. eigenvalues -- -0.66754 -0.62691 -0.60822 -0.55452 -0.52697 Alpha occ. eigenvalues -- -0.52686 -0.49796 -0.49720 -0.46866 -0.46691 Alpha occ. eigenvalues -- -0.46508 -0.44348 -0.43657 -0.43621 -0.42757 Alpha occ. eigenvalues -- -0.40915 -0.40222 -0.39929 -0.39809 -0.33605 Alpha occ. eigenvalues -- -0.30492 -0.29465 -0.29213 -0.27092 -0.26855 Alpha occ. eigenvalues -- -0.22701 Alpha virt. eigenvalues -- -0.02273 0.03808 0.04680 0.13094 0.13608 Alpha virt. eigenvalues -- 0.14475 0.15012 0.15550 0.16121 0.17194 Alpha virt. eigenvalues -- 0.17867 0.18716 0.18763 0.20553 0.20855 Alpha virt. eigenvalues -- 0.20871 0.22023 0.23083 0.24878 0.27079 Alpha virt. eigenvalues -- 0.28971 0.32939 0.36239 0.38434 0.39233 Alpha virt. eigenvalues -- 0.44097 0.47030 0.55087 0.55329 0.64090 Alpha virt. eigenvalues -- 0.64113 0.66116 0.67130 0.68199 0.70341 Alpha virt. eigenvalues -- 0.70465 0.72011 0.74348 0.74415 0.75291 Alpha virt. eigenvalues -- 0.75998 0.80331 0.81012 0.84649 0.85451 Alpha virt. eigenvalues -- 0.88867 0.89801 0.91450 0.92322 0.93568 Alpha virt. eigenvalues -- 0.97625 0.99588 1.01957 1.02239 1.04553 Alpha virt. eigenvalues -- 1.05034 1.05931 1.06983 1.07418 1.09680 Alpha virt. eigenvalues -- 1.13640 1.17562 1.18857 1.19231 1.21678 Alpha virt. eigenvalues -- 1.23671 1.23900 1.28316 1.32219 1.37637 Alpha virt. eigenvalues -- 1.40936 1.43300 1.52571 1.56658 1.58803 Alpha virt. eigenvalues -- 1.62972 1.63127 1.64550 1.66910 1.68846 Alpha virt. eigenvalues -- 1.70415 1.76415 1.78948 1.86957 1.87914 Alpha virt. eigenvalues -- 1.89977 1.93964 1.95706 1.98697 1.99708 Alpha virt. eigenvalues -- 2.01496 2.02514 2.03854 2.04508 2.06083 Alpha virt. eigenvalues -- 2.08045 2.09011 2.11639 2.18076 2.28200 Alpha virt. eigenvalues -- 2.30234 2.30718 2.33091 2.38149 2.39340 Alpha virt. eigenvalues -- 2.40567 2.44925 2.46400 2.50970 2.66512 Alpha virt. eigenvalues -- 2.68580 2.69191 2.69716 2.75084 2.76545 Alpha virt. eigenvalues -- 2.77906 2.88643 2.89915 2.95230 3.02243 Alpha virt. eigenvalues -- 3.04741 3.08357 3.21584 3.46086 3.59387 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.225565 2 C -0.204764 3 C -0.207793 4 C 0.412202 5 C 0.268248 6 C 0.601865 7 C 0.767755 8 C 0.991452 9 N -0.594507 10 N -0.853661 11 N -0.908512 12 N -0.848997 13 O -0.531092 14 O -0.522452 15 H 0.180498 16 H 0.180498 17 H 0.216429 18 H 0.180771 19 H 0.180771 20 H 0.188229 21 H 0.177165 22 H 0.177165 23 H 0.185896 24 H 0.188396 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.351861 2 C 0.345008 3 C 0.332433 4 C 0.600599 5 C 0.268248 6 C 0.601865 7 C 0.767755 8 C 0.991452 9 N -0.594507 10 N -0.853661 11 N -0.908512 12 N -0.848997 13 O -0.531092 14 O -0.522452 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2553.4573 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1272 Y= 3.4338 Z= -0.0000 Tot= 3.6141 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C8H10N4O2\MILO\20-Oct-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\caffeine_9684\\0,1\C ,0,-2.3911965921,2.5096243997,0.\C,0,3.0553403121,-0.2556082427,0.\C,0 ,-1.0528539848,-2.9375885928,0.\C,0,0.1230434893,2.8077516906,0.\C,0,- 0.5676918642,0.7322303477,0.\C,0,0.8110699456,0.808140636,0.\C,0,-1.28 67307673,-0.509682668,0.\C,0,1.0017637216,-1.5841966131,0.\N,0,1.24678 06211,2.0961482941,0.\N,0,-1.0028629519,2.0506646659,0.\N,0,1.59392712 2,-0.3257533577,0.\N,0,-0.4116805707,-1.6173893196,0.\O,0,-2.507638224 6,-0.6613358139,0.\O,0,1.6806646878,-2.6012194473,0.\H,0,-2.5916956449 ,3.1088016099,-0.8929938146\H,0,-2.5916956449,3.1088016099,0.892993814 6\H,0,-3.0298097814,1.626316983,0.\H,0,3.454288067,-0.7549454876,-0.88 65227438\H,0,3.454288067,-0.7549454876,0.8865227438\H,0,3.3363601798,0 .796894087,0.\H,0,-1.6850765734,-3.0405240107,-0.8854409144\H,0,-1.685 0765734,-3.0405240107,0.8854409144\H,0,-0.2670124271,-3.6889249983,0.\ H,0,0.0816035206,3.8897740718,0.\\Version=IA64L-G03RevC.02\State=1-A'\ HF=-675.9165134\RMSD=9.963e-09\Dipole=-0.4772845,1.3393809,0.\PG=CS [S G(C8H4N4O2),X(H6)]\\@ Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 1 minutes 54.8 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 03 at Fri Oct 20 19:57:59 2006.