Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74254/Gau-13492.inp -scrdir=/home/scan-user-1/run/74254/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 13493. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4010973.cx1b/rwf ------------------------------------------------ # RB3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=DMSO) ------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=21,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=21,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5,53=21/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- [No Title] ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0 1.8386 -0.9931 2.657 C 0 0.591 -0.7906 2.6463 N 0 0.1105 -0.6959 1.4831 N 0 1.1131 -0.8467 0.5839 N 0 2.1519 -1.0264 1.4411 C 0 1.2762 0.288 -0.3065 C 0 -0.388 -0.023 -2.1413 N 0 0.0252 0.5984 -0.99 C 0 -0.8875 1.5121 -0.5252 C 0 -1.7436 0.5214 -2.5583 C 0 -2.0786 1.5698 -1.4659 O 0 0.2372 -0.8749 -2.7257 O 0 -0.7544 2.1613 0.4843 H 0 -0.0142 -0.7022 3.5573 H 0 1.6456 1.1802 0.2513 H 0 2.0704 0.0609 -1.0561 H 0 -1.6674 0.9848 -3.5686 H 0 -2.4883 -0.3071 -2.579 H 0 -3.0082 1.3078 -0.9104 H 0 -2.1695 2.596 -1.8903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.264 estimate D2E/DX2 ! ! R2 R(1,5) 1.2561 estimate D2E/DX2 ! ! R3 R(2,3) 1.2621 estimate D2E/DX2 ! ! R4 R(2,14) 1.0973 estimate D2E/DX2 ! ! R5 R(3,4) 1.3552 estimate D2E/DX2 ! ! R6 R(4,5) 1.3587 estimate D2E/DX2 ! ! R7 R(4,6) 1.4515 estimate D2E/DX2 ! ! R8 R(6,8) 1.4589 estimate D2E/DX2 ! ! R9 R(6,15) 1.1152 estimate D2E/DX2 ! ! R10 R(6,16) 1.1154 estimate D2E/DX2 ! ! R11 R(7,8) 1.372 estimate D2E/DX2 ! ! R12 R(7,10) 1.5192 estimate D2E/DX2 ! ! R13 R(7,12) 1.2075 estimate D2E/DX2 ! ! R14 R(8,9) 1.3726 estimate D2E/DX2 ! ! R15 R(9,11) 1.5189 estimate D2E/DX2 ! ! R16 R(9,13) 1.2076 estimate D2E/DX2 ! ! R17 R(10,11) 1.5507 estimate D2E/DX2 ! ! R18 R(10,17) 1.1141 estimate D2E/DX2 ! ! R19 R(10,18) 1.1142 estimate D2E/DX2 ! ! R20 R(11,19) 1.1142 estimate D2E/DX2 ! ! R21 R(11,20) 1.1142 estimate D2E/DX2 ! ! A1 A(2,1,5) 104.0196 estimate D2E/DX2 ! ! A2 A(1,2,3) 113.3039 estimate D2E/DX2 ! ! A3 A(1,2,14) 123.3866 estimate D2E/DX2 ! ! A4 A(3,2,14) 123.3092 estimate D2E/DX2 ! ! A5 A(2,3,4) 108.755 estimate D2E/DX2 ! ! A6 A(3,4,5) 99.3075 estimate D2E/DX2 ! ! A7 A(3,4,6) 113.7761 estimate D2E/DX2 ! ! A8 A(5,4,6) 113.8581 estimate D2E/DX2 ! ! A9 A(1,5,4) 114.614 estimate D2E/DX2 ! ! A10 A(4,6,8) 110.9374 estimate D2E/DX2 ! ! A11 A(4,6,15) 110.8434 estimate D2E/DX2 ! ! A12 A(4,6,16) 109.4555 estimate D2E/DX2 ! ! A13 A(8,6,15) 110.3743 estimate D2E/DX2 ! ! A14 A(8,6,16) 109.8161 estimate D2E/DX2 ! ! A15 A(15,6,16) 105.2585 estimate D2E/DX2 ! ! A16 A(8,7,10) 109.6803 estimate D2E/DX2 ! ! A17 A(8,7,12) 124.7302 estimate D2E/DX2 ! ! A18 A(10,7,12) 125.5892 estimate D2E/DX2 ! ! A19 A(6,8,7) 123.7115 estimate D2E/DX2 ! ! A20 A(6,8,9) 123.5846 estimate D2E/DX2 ! ! A21 A(7,8,9) 112.6689 estimate D2E/DX2 ! ! A22 A(8,9,11) 109.6955 estimate D2E/DX2 ! ! A23 A(8,9,13) 124.5882 estimate D2E/DX2 ! ! A24 A(11,9,13) 125.7154 estimate D2E/DX2 ! ! A25 A(7,10,11) 103.9855 estimate D2E/DX2 ! ! A26 A(7,10,17) 109.6901 estimate D2E/DX2 ! ! A27 A(7,10,18) 109.5751 estimate D2E/DX2 ! ! A28 A(11,10,17) 111.8625 estimate D2E/DX2 ! ! A29 A(11,10,18) 111.8033 estimate D2E/DX2 ! ! A30 A(17,10,18) 109.7643 estimate D2E/DX2 ! ! A31 A(9,11,10) 103.9575 estimate D2E/DX2 ! ! A32 A(9,11,19) 109.668 estimate D2E/DX2 ! ! A33 A(9,11,20) 109.5647 estimate D2E/DX2 ! ! A34 A(10,11,19) 111.8689 estimate D2E/DX2 ! ! A35 A(10,11,20) 111.8375 estimate D2E/DX2 ! ! A36 A(19,11,20) 109.7804 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.0007 estimate D2E/DX2 ! ! D2 D(5,1,2,14) -179.7923 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -0.0516 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.0508 estimate D2E/DX2 ! ! D5 D(14,2,3,4) 179.8426 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -0.0722 estimate D2E/DX2 ! ! D7 D(2,3,4,6) -121.4101 estimate D2E/DX2 ! ! D8 D(3,4,5,1) 0.0775 estimate D2E/DX2 ! ! D9 D(6,4,5,1) 121.3559 estimate D2E/DX2 ! ! D10 D(3,4,6,8) -54.9156 estimate D2E/DX2 ! ! D11 D(3,4,6,15) 68.0777 estimate D2E/DX2 ! ! D12 D(3,4,6,16) -176.2548 estimate D2E/DX2 ! ! D13 D(5,4,6,8) -167.751 estimate D2E/DX2 ! ! D14 D(5,4,6,15) -44.7578 estimate D2E/DX2 ! ! D15 D(5,4,6,16) 70.9097 estimate D2E/DX2 ! ! D16 D(4,6,8,7) -84.7209 estimate D2E/DX2 ! ! D17 D(4,6,8,9) 92.9667 estimate D2E/DX2 ! ! D18 D(15,6,8,7) 152.0155 estimate D2E/DX2 ! ! D19 D(15,6,8,9) -30.2969 estimate D2E/DX2 ! ! D20 D(16,6,8,7) 36.4062 estimate D2E/DX2 ! ! D21 D(16,6,8,9) -145.9062 estimate D2E/DX2 ! ! D22 D(10,7,8,6) 178.7437 estimate D2E/DX2 ! ! D23 D(10,7,8,9) 0.8313 estimate D2E/DX2 ! ! D24 D(12,7,8,6) -1.104 estimate D2E/DX2 ! ! D25 D(12,7,8,9) -179.0164 estimate D2E/DX2 ! ! D26 D(8,7,10,11) -0.138 estimate D2E/DX2 ! ! D27 D(8,7,10,17) 119.6449 estimate D2E/DX2 ! ! D28 D(8,7,10,18) -119.7954 estimate D2E/DX2 ! ! D29 D(12,7,10,11) 179.7081 estimate D2E/DX2 ! ! D30 D(12,7,10,17) -60.509 estimate D2E/DX2 ! ! D31 D(12,7,10,18) 60.0507 estimate D2E/DX2 ! ! D32 D(6,8,9,11) -179.1016 estimate D2E/DX2 ! ! D33 D(6,8,9,13) 0.5838 estimate D2E/DX2 ! ! D34 D(7,8,9,11) -1.1861 estimate D2E/DX2 ! ! D35 D(7,8,9,13) 178.4993 estimate D2E/DX2 ! ! D36 D(8,9,11,10) 1.0143 estimate D2E/DX2 ! ! D37 D(8,9,11,19) 120.7784 estimate D2E/DX2 ! ! D38 D(8,9,11,20) -118.6624 estimate D2E/DX2 ! ! D39 D(13,9,11,10) -178.6668 estimate D2E/DX2 ! ! D40 D(13,9,11,19) -58.9027 estimate D2E/DX2 ! ! D41 D(13,9,11,20) 61.6565 estimate D2E/DX2 ! ! D42 D(7,10,11,9) -0.5067 estimate D2E/DX2 ! ! D43 D(7,10,11,19) -118.7657 estimate D2E/DX2 ! ! D44 D(7,10,11,20) 117.614 estimate D2E/DX2 ! ! D45 D(17,10,11,9) -118.8052 estimate D2E/DX2 ! ! D46 D(17,10,11,19) 122.9358 estimate D2E/DX2 ! ! D47 D(17,10,11,20) -0.6845 estimate D2E/DX2 ! ! D48 D(18,10,11,9) 117.6259 estimate D2E/DX2 ! ! D49 D(18,10,11,19) -0.633 estimate D2E/DX2 ! ! D50 D(18,10,11,20) -124.2534 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 117 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.838600 -0.993100 2.657000 2 6 0 0.591000 -0.790600 2.646300 3 7 0 0.110500 -0.695900 1.483100 4 7 0 1.113100 -0.846700 0.583900 5 7 0 2.151900 -1.026400 1.441100 6 6 0 1.276200 0.288000 -0.306500 7 6 0 -0.388000 -0.023000 -2.141300 8 7 0 0.025200 0.598400 -0.990000 9 6 0 -0.887500 1.512100 -0.525200 10 6 0 -1.743600 0.521400 -2.558300 11 6 0 -2.078600 1.569800 -1.465900 12 8 0 0.237200 -0.874900 -2.725700 13 8 0 -0.754400 2.161300 0.484300 14 1 0 -0.014200 -0.702200 3.557300 15 1 0 1.645600 1.180200 0.251300 16 1 0 2.070400 0.060900 -1.056100 17 1 0 -1.667400 0.984800 -3.568600 18 1 0 -2.488300 -0.307100 -2.579000 19 1 0 -3.008200 1.307800 -0.910400 20 1 0 -2.169500 2.596000 -1.890300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.263973 0.000000 3 N 2.110142 1.262095 0.000000 4 N 2.201256 2.128199 1.355178 0.000000 5 N 1.256057 1.986081 2.068407 1.358746 0.000000 6 C 3.277170 3.217438 2.351507 1.451536 2.355547 7 C 5.377967 4.946591 3.719889 3.218462 4.504608 8 N 4.372860 3.933463 2.792617 2.397708 3.615671 9 C 4.882012 4.188890 3.147147 3.285794 4.421343 10 C 6.505784 5.853167 4.610035 4.461598 5.793600 11 C 6.237886 5.441364 4.315340 4.497566 5.752220 12 O 5.617109 5.384298 4.214510 3.423660 4.588164 13 O 4.625420 3.898469 3.147895 3.541968 4.418538 14 H 2.080392 1.097271 2.077955 3.183205 3.045554 15 H 3.247749 3.276013 2.719120 2.121910 2.557547 16 H 3.866750 4.076940 3.295678 2.104700 2.724862 17 H 7.413651 6.846707 5.612963 5.322483 6.612796 18 H 6.827031 6.084375 4.837932 4.823400 6.181428 19 H 6.442977 5.477923 4.412476 4.884661 6.132265 20 H 7.044462 6.298425 5.235918 5.361838 6.549390 6 7 8 9 10 6 C 0.000000 7 C 2.496552 0.000000 8 N 1.458945 1.371993 0.000000 9 C 2.495566 2.284253 1.372555 0.000000 10 C 3.774158 1.519181 2.365195 2.418241 0.000000 11 C 3.773845 2.418947 2.365602 1.518870 1.550711 12 O 2.878261 1.207531 2.286528 3.435829 2.429248 13 O 2.873666 3.434995 2.285606 1.207587 3.595164 14 H 4.192205 5.751094 4.729804 4.725736 6.472139 15 H 1.115176 3.362700 2.122502 2.670151 4.451353 16 H 1.115450 2.688574 2.115684 3.337216 4.124956 17 H 4.448776 2.165574 3.108597 3.185682 1.114115 18 H 4.437326 2.164152 3.108462 3.176499 1.114190 19 H 4.445309 3.186156 3.116264 2.165060 2.221084 20 H 4.439385 3.177405 3.101234 2.163761 2.220716 11 12 13 14 15 11 C 0.000000 12 O 3.595356 0.000000 13 O 2.430362 4.528342 0.000000 14 H 5.886958 6.290399 4.265074 0.000000 15 H 4.119494 3.881953 2.603238 4.150663 0.000000 16 H 4.433838 2.650266 3.842396 5.119701 1.772733 17 H 2.220959 2.792215 4.317837 7.507163 5.060216 18 H 2.220270 2.787879 4.299211 6.628081 5.226068 19 H 1.114173 4.311857 2.784468 5.741470 4.798300 20 H 1.114210 4.305490 2.798249 6.723079 4.598470 16 17 18 19 20 16 H 0.000000 17 H 4.597542 0.000000 18 H 4.820414 1.822688 0.000000 19 H 5.231459 2.994679 2.379585 0.000000 20 H 5.009928 2.380076 3.000655 1.822932 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.499485 0.036272 -0.042063 2 6 0 -2.781955 0.781173 -0.768629 3 7 0 -1.580226 0.402021 -0.839164 4 7 0 -1.432458 -0.718987 -0.092162 5 7 0 -2.706789 -0.851037 0.360423 6 6 0 -0.444540 -0.592575 0.963772 7 6 0 1.770494 -1.034481 -0.099768 8 7 0 0.843510 -0.169630 0.424730 9 6 0 1.239783 1.142109 0.345892 10 6 0 2.976337 -0.253811 -0.594147 11 6 0 2.619705 1.223031 -0.283577 12 8 0 1.637418 -2.233251 -0.157844 13 8 0 0.578849 2.081482 0.718735 14 1 0 -3.164263 1.671155 -1.284163 15 1 0 -0.790648 0.121183 1.747593 16 1 0 -0.332534 -1.571371 1.486879 17 1 0 3.888126 -0.584536 -0.045955 18 1 0 3.110319 -0.426227 -1.686731 19 1 0 2.574158 1.842339 -1.208652 20 1 0 3.333889 1.678457 0.440297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6878406 0.5955316 0.4909601 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 807.7786194884 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 -3.499485 0.036272 -0.042063 2 C 2 1.926 1.100 -2.781955 0.781173 -0.768629 3 N 3 1.830 1.100 -1.580226 0.402021 -0.839164 4 N 4 1.830 1.100 -1.432458 -0.718987 -0.092162 5 N 5 1.830 1.100 -2.706789 -0.851037 0.360423 6 C 6 1.926 1.100 -0.444540 -0.592575 0.963772 7 C 7 1.926 1.100 1.770494 -1.034481 -0.099768 8 N 8 1.830 1.100 0.843510 -0.169630 0.424730 9 C 9 1.926 1.100 1.239783 1.142109 0.345892 10 C 10 1.926 1.100 2.976337 -0.253811 -0.594147 11 C 11 1.926 1.100 2.619705 1.223031 -0.283577 12 O 12 1.750 1.100 1.637418 -2.233251 -0.157844 13 O 13 1.750 1.100 0.578849 2.081482 0.718735 14 H 14 1.443 1.100 -3.164263 1.671155 -1.284163 15 H 15 1.443 1.100 -0.790648 0.121183 1.747593 16 H 16 1.443 1.100 -0.332534 -1.571371 1.486879 17 H 17 1.443 1.100 3.888126 -0.584536 -0.045955 18 H 18 1.443 1.100 3.110319 -0.426227 -1.686731 19 H 19 1.443 1.100 2.574158 1.842339 -1.208652 20 H 20 1.443 1.100 3.333889 1.678457 0.440297 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=359715758. Error on total polarization charges = 0.00566 SCF Done: E(RB3LYP) = -656.993428437 A.U. after 14 cycles Convg = 0.2870D-08 -V/T = 2.0080 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14949 -19.14803 -14.46274 -14.41615 -14.41132 Alpha occ. eigenvalues -- -14.38901 -14.37634 -10.31731 -10.31635 -10.30661 Alpha occ. eigenvalues -- -10.25537 -10.21435 -10.21415 -1.18640 -1.08766 Alpha occ. eigenvalues -- -1.06174 -1.00297 -0.97083 -0.90791 -0.82750 Alpha occ. eigenvalues -- -0.75895 -0.69732 -0.67673 -0.66709 -0.63843 Alpha occ. eigenvalues -- -0.59190 -0.55559 -0.52859 -0.50616 -0.49373 Alpha occ. eigenvalues -- -0.48867 -0.46742 -0.45045 -0.43351 -0.42473 Alpha occ. eigenvalues -- -0.41919 -0.41678 -0.40151 -0.39570 -0.35304 Alpha occ. eigenvalues -- -0.34126 -0.32194 -0.31676 -0.30137 -0.29092 Alpha occ. eigenvalues -- -0.28893 -0.27013 Alpha virt. eigenvalues -- -0.07700 -0.02446 0.01254 0.04222 0.08741 Alpha virt. eigenvalues -- 0.11095 0.11825 0.12090 0.13823 0.14404 Alpha virt. eigenvalues -- 0.14940 0.17684 0.17910 0.19035 0.21685 Alpha virt. eigenvalues -- 0.21911 0.23952 0.25263 0.26778 0.30318 Alpha virt. eigenvalues -- 0.31352 0.32742 0.35407 0.42498 0.44216 Alpha virt. eigenvalues -- 0.46947 0.48315 0.50175 0.51590 0.52261 Alpha virt. eigenvalues -- 0.55964 0.56351 0.57936 0.59226 0.60501 Alpha virt. eigenvalues -- 0.61285 0.61973 0.63218 0.63656 0.65988 Alpha virt. eigenvalues -- 0.67311 0.67762 0.68895 0.70201 0.71621 Alpha virt. eigenvalues -- 0.72537 0.73832 0.74491 0.76172 0.77201 Alpha virt. eigenvalues -- 0.79651 0.79988 0.80590 0.81587 0.82791 Alpha virt. eigenvalues -- 0.83687 0.84498 0.85742 0.85973 0.89476 Alpha virt. eigenvalues -- 0.89902 0.91277 0.91629 0.95066 0.96450 Alpha virt. eigenvalues -- 0.97758 1.00580 1.03699 1.05314 1.07320 Alpha virt. eigenvalues -- 1.09341 1.09878 1.14700 1.15167 1.19796 Alpha virt. eigenvalues -- 1.25630 1.29728 1.31154 1.32800 1.33666 Alpha virt. eigenvalues -- 1.36307 1.39571 1.42317 1.45449 1.46396 Alpha virt. eigenvalues -- 1.48916 1.51209 1.52619 1.58544 1.60981 Alpha virt. eigenvalues -- 1.62172 1.64800 1.68862 1.70028 1.70951 Alpha virt. eigenvalues -- 1.74760 1.76177 1.76917 1.77841 1.79676 Alpha virt. eigenvalues -- 1.81047 1.82303 1.83741 1.86557 1.86932 Alpha virt. eigenvalues -- 1.89757 1.92610 1.94007 1.95133 1.96901 Alpha virt. eigenvalues -- 1.98455 2.00786 2.03427 2.04901 2.08727 Alpha virt. eigenvalues -- 2.10114 2.12521 2.13723 2.16671 2.18145 Alpha virt. eigenvalues -- 2.19421 2.20240 2.22982 2.24987 2.25775 Alpha virt. eigenvalues -- 2.29168 2.30189 2.33587 2.35868 2.35984 Alpha virt. eigenvalues -- 2.38560 2.42183 2.45161 2.45555 2.46534 Alpha virt. eigenvalues -- 2.49091 2.51274 2.52876 2.55031 2.58744 Alpha virt. eigenvalues -- 2.60411 2.60710 2.62213 2.62383 2.65228 Alpha virt. eigenvalues -- 2.68308 2.70941 2.72079 2.75584 2.76857 Alpha virt. eigenvalues -- 2.80247 2.82001 2.84828 2.89006 2.90247 Alpha virt. eigenvalues -- 2.92886 2.94070 2.97684 3.01758 3.08590 Alpha virt. eigenvalues -- 3.13936 3.16449 3.18823 3.26291 3.27236 Alpha virt. eigenvalues -- 3.28939 3.33569 3.40980 3.46576 3.50033 Alpha virt. eigenvalues -- 3.64740 3.84090 4.03062 4.06891 4.09984 Alpha virt. eigenvalues -- 4.12275 4.21497 4.28831 4.31141 4.50112 Alpha virt. eigenvalues -- 4.59929 4.62149 4.90297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.685785 0.358926 -0.044655 -0.095562 0.399144 0.000503 2 C 0.358926 4.650438 0.529463 -0.111992 -0.132084 0.008765 3 N -0.044655 0.529463 6.796967 0.233957 -0.127644 -0.052085 4 N -0.095562 -0.111992 0.233957 6.838623 0.141282 0.230626 5 N 0.399144 -0.132084 -0.127644 0.141282 6.828954 -0.034011 6 C 0.000503 0.008765 -0.052085 0.230626 -0.034011 4.768121 7 C -0.000002 0.000015 0.000423 -0.000258 0.000076 -0.019026 8 N -0.000218 -0.000520 -0.007570 -0.044589 0.003156 0.228022 9 C 0.000021 0.000037 0.008722 -0.004280 0.000221 -0.019587 10 C 0.000000 -0.000003 -0.000039 -0.000249 0.000002 0.006818 11 C 0.000000 0.000007 -0.000258 -0.000191 0.000002 0.006814 12 O 0.000000 -0.000001 -0.000053 0.000043 0.000009 0.007252 13 O -0.000016 0.000388 -0.000236 -0.001053 -0.000036 0.004763 14 H -0.043923 0.396403 -0.042164 0.004866 0.005901 -0.000174 15 H 0.001734 0.004664 -0.006869 -0.038671 -0.006359 0.392211 16 H -0.000149 -0.000437 0.004831 -0.041295 0.004068 0.378755 17 H 0.000000 0.000000 0.000000 -0.000002 0.000000 -0.000130 18 H 0.000000 0.000000 0.000005 0.000014 0.000000 -0.000116 19 H 0.000000 0.000000 0.000059 0.000011 0.000000 -0.000117 20 H 0.000000 0.000000 0.000000 -0.000003 0.000000 -0.000134 7 8 9 10 11 12 1 N -0.000002 -0.000218 0.000021 0.000000 0.000000 0.000000 2 C 0.000015 -0.000520 0.000037 -0.000003 0.000007 -0.000001 3 N 0.000423 -0.007570 0.008722 -0.000039 -0.000258 -0.000053 4 N -0.000258 -0.044589 -0.004280 -0.000249 -0.000191 0.000043 5 N 0.000076 0.003156 0.000221 0.000002 0.000002 0.000009 6 C -0.019026 0.228022 -0.019587 0.006818 0.006814 0.007252 7 C 4.324630 0.240747 -0.030666 0.362298 -0.043989 0.598977 8 N 0.240747 7.263700 0.246280 -0.109056 -0.107970 -0.087221 9 C -0.030666 0.246280 4.317108 -0.045196 0.365269 -0.000535 10 C 0.362298 -0.109056 -0.045196 5.208934 0.240829 -0.073131 11 C -0.043989 -0.107970 0.365269 0.240829 5.203128 0.004225 12 O 0.598977 -0.087221 -0.000535 -0.073131 0.004225 8.054419 13 O -0.000576 -0.084341 0.581571 0.004124 -0.070615 -0.000034 14 H 0.000000 -0.000009 0.000006 0.000000 0.000000 0.000000 15 H 0.003643 -0.039740 -0.001142 -0.000235 0.000544 0.000190 16 H -0.001206 -0.030913 0.003252 0.000495 -0.000253 0.008440 17 H -0.022789 0.001518 0.001814 0.372877 -0.024096 0.000037 18 H -0.023346 0.001526 0.001874 0.373925 -0.024818 -0.000214 19 H 0.001876 0.001562 -0.023789 -0.024503 0.374182 -0.000043 20 H 0.001675 0.001511 -0.022077 -0.024111 0.371669 -0.000043 13 14 15 16 17 18 1 N -0.000016 -0.043923 0.001734 -0.000149 0.000000 0.000000 2 C 0.000388 0.396403 0.004664 -0.000437 0.000000 0.000000 3 N -0.000236 -0.042164 -0.006869 0.004831 0.000000 0.000005 4 N -0.001053 0.004866 -0.038671 -0.041295 -0.000002 0.000014 5 N -0.000036 0.005901 -0.006359 0.004068 0.000000 0.000000 6 C 0.004763 -0.000174 0.392211 0.378755 -0.000130 -0.000116 7 C -0.000576 0.000000 0.003643 -0.001206 -0.022789 -0.023346 8 N -0.084341 -0.000009 -0.039740 -0.030913 0.001518 0.001526 9 C 0.581571 0.000006 -0.001142 0.003252 0.001814 0.001874 10 C 0.004124 0.000000 -0.000235 0.000495 0.372877 0.373925 11 C -0.070615 0.000000 0.000544 -0.000253 -0.024096 -0.024818 12 O -0.000034 0.000000 0.000190 0.008440 0.000037 -0.000214 13 O 8.073935 0.000021 0.009748 0.000238 -0.000042 -0.000040 14 H 0.000021 0.511629 -0.000013 0.000004 0.000000 0.000000 15 H 0.009748 -0.000013 0.521662 -0.030943 0.000009 0.000002 16 H 0.000238 0.000004 -0.030943 0.515509 0.000000 -0.000009 17 H -0.000042 0.000000 0.000009 0.000000 0.524677 -0.018939 18 H -0.000040 0.000000 0.000002 -0.000009 -0.018939 0.524773 19 H -0.000345 0.000000 -0.000008 0.000001 0.002184 -0.006714 20 H 0.000009 0.000000 -0.000004 0.000011 -0.006712 0.002244 19 20 1 N 0.000000 0.000000 2 C 0.000000 0.000000 3 N 0.000059 0.000000 4 N 0.000011 -0.000003 5 N 0.000000 0.000000 6 C -0.000117 -0.000134 7 C 0.001876 0.001675 8 N 0.001562 0.001511 9 C -0.023789 -0.022077 10 C -0.024503 -0.024111 11 C 0.374182 0.371669 12 O -0.000043 -0.000043 13 O -0.000345 0.000009 14 H 0.000000 0.000000 15 H -0.000008 -0.000004 16 H 0.000001 0.000011 17 H 0.002184 -0.006712 18 H -0.006714 0.002244 19 H 0.525305 -0.019076 20 H -0.019076 0.525449 Mulliken atomic charges: 1 1 N -0.261589 2 C 0.295930 3 N -0.292855 4 N -0.111279 5 N -0.082682 6 C 0.092729 7 C 0.607498 8 N -0.475876 9 C 0.621098 10 C -0.293781 11 C -0.294479 12 O -0.512317 13 O -0.517463 14 H 0.167453 15 H 0.189576 16 H 0.189601 17 H 0.169595 18 H 0.169834 19 H 0.169415 20 H 0.169592 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.261589 2 C 0.463383 3 N -0.292855 4 N -0.111279 5 N -0.082682 6 C 0.471905 7 C 0.607498 8 N -0.475876 9 C 0.621098 10 C 0.045647 11 C 0.044528 12 O -0.512317 13 O -0.517463 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2246.2918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2135 Y= 1.9897 Z= -0.2494 Tot= 4.6663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.6303 YY= -86.0647 ZZ= -68.1904 XY= -0.1025 XZ= 2.6383 YZ= -4.8703 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6648 YY= -11.7695 ZZ= 6.1048 XY= -0.1025 XZ= 2.6383 YZ= -4.8703 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 82.6835 YYY= 10.5753 ZZZ= 3.3243 XYY= -15.5344 XXY= 36.5360 XXZ= -20.1123 XZZ= 2.4052 YZZ= -1.3356 YYZ= -6.0926 XYZ= -0.7618 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2092.6165 YYYY= -702.0635 ZZZZ= -210.4934 XXXY= -50.9010 XXXZ= 67.2784 YYYX= 11.9875 YYYZ= -24.5870 ZZZX= -5.3199 ZZZY= -0.7986 XXYY= -440.8353 XXZZ= -350.4185 YYZZ= -134.2040 XXYZ= -7.3132 YYXZ= 12.5023 ZZXY= -8.4647 N-N= 8.077786194884D+02 E-N=-3.147639494587D+03 KE= 6.517741448895D+02 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.097395411 -0.024950645 0.008691504 2 6 -0.115256414 0.009442361 0.059972108 3 7 -0.102063622 0.024010686 -0.064041973 4 7 -0.008400897 -0.006120105 0.098804159 5 7 0.121773493 -0.009053982 -0.066609307 6 6 0.017233091 0.024219700 -0.038362233 7 6 -0.011584789 -0.009331660 -0.021901995 8 7 0.024811851 -0.006293008 0.011945546 9 6 -0.019916837 0.016509521 0.008668548 10 6 -0.010161421 0.007008449 -0.000177104 11 6 -0.007039160 -0.002092661 -0.009719275 12 8 0.012184338 -0.011100512 -0.004651787 13 8 0.005444437 0.008182630 0.011690736 14 1 0.002848434 -0.001581984 -0.010039485 15 1 -0.013795663 -0.011291211 -0.003859654 16 1 -0.014478355 -0.002555296 0.008514898 17 1 -0.000956036 -0.009462202 0.010873870 18 1 0.010838373 0.009007228 -0.003199106 19 1 0.011746442 0.006964275 -0.005154478 20 1 -0.000622677 -0.011511583 0.008555028 ------------------------------------------------------------------- Cartesian Forces: Max 0.121773493 RMS 0.036162106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.135776563 RMS 0.020437320 Search for a local minimum. Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00393 0.00912 0.01001 0.01010 0.01150 Eigenvalues --- 0.01292 0.01778 0.02195 0.03204 0.03504 Eigenvalues --- 0.04147 0.04172 0.05216 0.05519 0.05836 Eigenvalues --- 0.06225 0.06638 0.08216 0.08248 0.08282 Eigenvalues --- 0.09922 0.10543 0.13228 0.16000 0.17432 Eigenvalues --- 0.21884 0.21952 0.22782 0.23646 0.24797 Eigenvalues --- 0.24976 0.24999 0.25000 0.27180 0.29395 Eigenvalues --- 0.30390 0.32030 0.32058 0.32158 0.32160 Eigenvalues --- 0.32162 0.32168 0.33986 0.37097 0.38044 Eigenvalues --- 0.47484 0.48525 0.49219 0.51194 0.71516 Eigenvalues --- 0.73941 0.79839 1.01101 1.01128 RFO step: Lambda=-9.83042883D-02 EMin= 3.92651772D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.04569596 RMS(Int)= 0.00187328 Iteration 2 RMS(Cart)= 0.00234498 RMS(Int)= 0.00065456 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00065455 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38856 0.13578 0.00000 0.12102 0.12002 2.50858 R2 2.37360 0.03261 0.00000 0.02741 0.02724 2.40085 R3 2.38501 0.04095 0.00000 0.03814 0.03760 2.42261 R4 2.07354 -0.01003 0.00000 -0.01620 -0.01620 2.05734 R5 2.56092 0.04082 0.00000 0.03372 0.03442 2.59534 R6 2.56766 0.03992 0.00000 0.03090 0.03182 2.59947 R7 2.74301 0.02332 0.00000 0.03445 0.03445 2.77746 R8 2.75701 -0.01635 0.00000 -0.02464 -0.02464 2.73237 R9 2.10738 -0.01553 0.00000 -0.02622 -0.02622 2.08115 R10 2.10789 -0.01551 0.00000 -0.02621 -0.02621 2.08169 R11 2.59269 0.02043 0.00000 0.02554 0.02552 2.61821 R12 2.87084 0.00078 0.00000 0.00060 0.00060 2.87143 R13 2.28190 0.01639 0.00000 0.01045 0.01045 2.29235 R14 2.59375 0.02220 0.00000 0.02769 0.02768 2.62143 R15 2.87025 0.00115 0.00000 0.00136 0.00137 2.87162 R16 2.28201 0.01477 0.00000 0.00942 0.00942 2.29143 R17 2.93042 0.00193 0.00000 0.00047 0.00049 2.93091 R18 2.10537 -0.01386 0.00000 -0.02334 -0.02334 2.08204 R19 2.10551 -0.01389 0.00000 -0.02339 -0.02339 2.08212 R20 2.10548 -0.01401 0.00000 -0.02359 -0.02359 2.08189 R21 2.10555 -0.01381 0.00000 -0.02326 -0.02326 2.08229 A1 1.81548 0.02022 0.00000 0.07245 0.07105 1.88653 A2 1.97753 -0.01111 0.00000 0.00199 0.00080 1.97832 A3 2.15350 0.00870 0.00000 0.00763 0.00823 2.16173 A4 2.15215 0.00240 0.00000 -0.00964 -0.00905 2.14310 A5 1.89813 -0.03372 0.00000 -0.09657 -0.09632 1.80181 A6 1.73324 0.07210 0.00000 0.15853 0.15957 1.89281 A7 1.98577 -0.02200 0.00000 -0.00514 -0.00700 1.97876 A8 1.98720 -0.03180 0.00000 -0.03104 -0.03462 1.95258 A9 2.00039 -0.04751 0.00000 -0.13643 -0.13542 1.86498 A10 1.93622 0.00495 0.00000 0.00826 0.00827 1.94449 A11 1.93458 -0.00085 0.00000 -0.00092 -0.00090 1.93368 A12 1.91036 -0.00380 0.00000 -0.01141 -0.01140 1.89896 A13 1.92640 -0.00396 0.00000 -0.01088 -0.01087 1.91553 A14 1.91665 -0.00270 0.00000 -0.00852 -0.00852 1.90813 A15 1.83711 0.00629 0.00000 0.02383 0.02385 1.86095 A16 1.91428 -0.00953 0.00000 -0.01843 -0.01845 1.89584 A17 2.17695 -0.00090 0.00000 -0.00228 -0.00227 2.17468 A18 2.19195 0.01043 0.00000 0.02071 0.02072 2.21267 A19 2.15917 -0.00444 0.00000 -0.01115 -0.01114 2.14803 A20 2.15696 -0.00088 0.00000 -0.00391 -0.00390 2.15306 A21 1.96644 0.00535 0.00000 0.01517 0.01515 1.98159 A22 1.91455 -0.01045 0.00000 -0.02012 -0.02012 1.89443 A23 2.17447 0.00162 0.00000 0.00274 0.00273 2.17720 A24 2.19415 0.00884 0.00000 0.01741 0.01740 2.21155 A25 1.81489 0.00710 0.00000 0.01112 0.01113 1.82602 A26 1.91445 -0.00347 0.00000 -0.00796 -0.00805 1.90641 A27 1.91245 -0.00343 0.00000 -0.00758 -0.00766 1.90479 A28 1.95237 0.00046 0.00000 0.00622 0.00624 1.95861 A29 1.95134 0.00069 0.00000 0.00725 0.00726 1.95859 A30 1.91575 -0.00123 0.00000 -0.00870 -0.00878 1.90697 A31 1.81440 0.00753 0.00000 0.01228 0.01230 1.82670 A32 1.91407 -0.00383 0.00000 -0.00877 -0.00888 1.90518 A33 1.91226 -0.00327 0.00000 -0.00711 -0.00719 1.90508 A34 1.95248 0.00090 0.00000 0.00807 0.00810 1.96058 A35 1.95193 -0.00002 0.00000 0.00462 0.00462 1.95655 A36 1.91603 -0.00117 0.00000 -0.00870 -0.00877 1.90726 D1 -0.00001 -0.00132 0.00000 -0.00386 -0.00342 -0.00343 D2 -3.13797 0.00154 0.00000 0.00147 0.00067 -3.13730 D3 -0.00090 -0.00452 0.00000 -0.01227 -0.01100 -0.01190 D4 0.00089 0.00649 0.00000 0.01805 0.01595 0.01684 D5 3.13885 0.00365 0.00000 0.01277 0.01196 -3.13238 D6 -0.00126 -0.00816 0.00000 -0.02249 -0.02215 -0.02341 D7 -2.11901 -0.00472 0.00000 -0.08091 -0.08424 -2.20325 D8 0.00135 0.00793 0.00000 0.02172 0.02103 0.02238 D9 2.11806 0.01168 0.00000 0.09915 0.09955 2.21761 D10 -0.95846 0.02674 0.00000 0.07932 0.07887 -0.87958 D11 1.18818 0.02454 0.00000 0.07054 0.07011 1.25829 D12 -3.07623 0.02944 0.00000 0.09221 0.09176 -2.98447 D13 -2.92781 -0.02974 0.00000 -0.09947 -0.09903 -3.02684 D14 -0.78117 -0.03194 0.00000 -0.10824 -0.10779 -0.88896 D15 1.23761 -0.02704 0.00000 -0.08658 -0.08614 1.15147 D16 -1.47866 0.00142 0.00000 0.00711 0.00712 -1.47154 D17 1.62257 0.00216 0.00000 0.01137 0.01135 1.63392 D18 2.65317 0.00184 0.00000 0.01017 0.01020 2.66337 D19 -0.52878 0.00259 0.00000 0.01443 0.01442 -0.51436 D20 0.63541 -0.00192 0.00000 -0.00747 -0.00746 0.62795 D21 -2.54654 -0.00117 0.00000 -0.00322 -0.00323 -2.54978 D22 3.11967 0.00036 0.00000 0.00219 0.00218 3.12184 D23 0.01451 -0.00021 0.00000 -0.00133 -0.00134 0.01317 D24 -0.01927 0.00029 0.00000 0.00188 0.00188 -0.01739 D25 -3.12443 -0.00028 0.00000 -0.00164 -0.00164 -3.12607 D26 -0.00241 0.00018 0.00000 0.00119 0.00119 -0.00122 D27 2.08820 0.00296 0.00000 0.01072 0.01067 2.09887 D28 -2.09082 -0.00287 0.00000 -0.00970 -0.00965 -2.10047 D29 3.13650 0.00023 0.00000 0.00146 0.00145 3.13795 D30 -1.05608 0.00300 0.00000 0.01099 0.01093 -1.04515 D31 1.04808 -0.00282 0.00000 -0.00943 -0.00939 1.03870 D32 -3.12591 -0.00028 0.00000 -0.00231 -0.00232 -3.12823 D33 0.01019 0.00068 0.00000 0.00373 0.00368 0.01387 D34 -0.02070 0.00020 0.00000 0.00103 0.00104 -0.01966 D35 3.11540 0.00116 0.00000 0.00707 0.00704 3.12244 D36 0.01770 -0.00010 0.00000 -0.00033 -0.00033 0.01737 D37 2.10798 0.00325 0.00000 0.01161 0.01156 2.11954 D38 -2.07105 -0.00263 0.00000 -0.00901 -0.00896 -2.08001 D39 -3.11832 -0.00104 0.00000 -0.00639 -0.00642 -3.12474 D40 -1.02805 0.00230 0.00000 0.00554 0.00547 -1.02258 D41 1.07611 -0.00357 0.00000 -0.01508 -0.01505 1.06106 D42 -0.00884 -0.00015 0.00000 -0.00068 -0.00068 -0.00953 D43 -2.07285 -0.00049 0.00000 -0.00152 -0.00156 -2.07441 D44 2.05275 0.00038 0.00000 0.00039 0.00040 2.05315 D45 -2.07354 -0.00045 0.00000 -0.00089 -0.00090 -2.07444 D46 2.14564 -0.00079 0.00000 -0.00173 -0.00178 2.14386 D47 -0.01195 0.00008 0.00000 0.00018 0.00018 -0.01177 D48 2.05296 0.00029 0.00000 0.00046 0.00048 2.05344 D49 -0.01105 -0.00004 0.00000 -0.00039 -0.00040 -0.01145 D50 -2.16863 0.00083 0.00000 0.00153 0.00156 -2.16707 Item Value Threshold Converged? Maximum Force 0.135777 0.000450 NO RMS Force 0.020437 0.000300 NO Maximum Displacement 0.181857 0.001800 NO RMS Displacement 0.046880 0.001200 NO Predicted change in Energy=-5.275209D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.870481 -1.028612 2.603136 2 6 0 0.557703 -0.834494 2.636940 3 7 0 0.036449 -0.682696 1.475583 4 7 0 1.110467 -0.812255 0.629467 5 7 0 2.240732 -1.010868 1.387940 6 6 0 1.263749 0.319415 -0.295758 7 6 0 -0.386871 -0.045979 -2.122951 8 7 0 0.023356 0.615968 -0.977028 9 6 0 -0.888519 1.558763 -0.525413 10 6 0 -1.740174 0.503135 -2.542376 11 6 0 -2.071256 1.582751 -1.479211 12 8 0 0.246914 -0.918249 -2.678805 13 8 0 -0.744292 2.239349 0.467728 14 1 0 -0.026683 -0.798434 3.554797 15 1 0 1.618781 1.215133 0.237630 16 1 0 2.036921 0.068088 -1.039074 17 1 0 -1.661331 0.927156 -3.556220 18 1 0 -2.476671 -0.316337 -2.547398 19 1 0 -2.991624 1.351020 -0.919802 20 1 0 -2.158130 2.587946 -1.922185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.327483 0.000000 3 N 2.180529 1.281990 0.000000 4 N 2.125982 2.082304 1.373394 0.000000 5 N 1.270473 2.103258 2.230301 1.375583 0.000000 6 C 3.254057 3.229663 2.376581 1.469766 2.357750 7 C 5.328893 4.916354 3.678866 3.225679 4.490174 8 N 4.351332 3.930666 2.775248 2.408829 3.627179 9 C 4.908606 4.221341 3.143833 3.309293 4.478408 10 C 6.469882 5.821925 4.550448 4.462846 5.795447 11 C 6.246764 5.449514 4.278490 4.506211 5.791429 12 O 5.526938 5.325481 4.166379 3.420763 4.530155 13 O 4.698571 3.981104 3.188052 3.574714 4.507889 14 H 2.134916 1.088700 2.083390 3.138607 3.143496 15 H 3.270071 3.329196 2.763703 2.126551 2.581688 16 H 3.807381 4.063966 3.299858 2.101750 2.663847 17 H 7.364536 6.810489 5.549155 5.313040 6.589898 18 H 6.777394 6.029368 4.757559 4.817257 6.182488 19 H 6.458622 5.479471 4.363839 4.889492 6.187223 20 H 7.056041 6.314623 5.201739 5.362463 6.577109 6 7 8 9 10 6 C 0.000000 7 C 2.489316 0.000000 8 N 1.445907 1.385496 0.000000 9 C 2.494190 2.319261 1.387204 0.000000 10 C 3.755609 1.519497 2.360738 2.430598 0.000000 11 C 3.757504 2.429879 2.360986 1.519596 1.550969 12 O 2.871355 1.213059 2.302139 3.473023 2.446930 13 O 2.881195 3.473052 2.304771 1.212571 3.614824 14 H 4.212075 5.738706 4.747681 4.790330 6.465730 15 H 1.101299 3.344455 2.092790 2.643269 4.417912 16 H 1.101581 2.657550 2.087695 3.323276 4.088476 17 H 4.422223 2.150698 3.096327 3.190918 1.101766 18 H 4.411894 2.149538 3.096029 3.182240 1.101811 19 H 4.422876 3.191223 3.103817 2.149825 2.217607 20 H 4.415965 3.180443 3.088834 2.149906 2.214895 11 12 13 14 15 11 C 0.000000 12 O 3.614960 0.000000 13 O 2.445921 4.566573 0.000000 14 H 5.932248 6.240753 4.390112 0.000000 15 H 4.086448 3.865091 2.585745 4.214926 0.000000 16 H 4.400573 2.620249 3.836662 5.110085 1.766501 17 H 2.216260 2.795850 4.330701 7.497753 5.023481 18 H 2.216285 2.792397 4.315514 6.593304 5.184063 19 H 1.101687 4.328025 2.786551 5.782133 4.755412 20 H 1.101902 4.318577 2.798596 6.782917 4.562287 16 17 18 19 20 16 H 0.000000 17 H 4.555337 0.000000 18 H 4.774447 1.796879 0.000000 19 H 5.190993 2.983294 2.386278 0.000000 20 H 4.972728 2.382248 2.987845 1.797072 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.485521 0.019383 -0.041964 2 6 0 -2.759437 0.792571 -0.840206 3 7 0 -1.525102 0.450456 -0.893808 4 7 0 -1.467611 -0.649109 -0.072916 5 7 0 -2.720793 -0.867583 0.450565 6 6 0 -0.446503 -0.539122 0.978491 7 6 0 1.730116 -1.071561 -0.105727 8 7 0 0.836399 -0.158773 0.430637 9 6 0 1.273420 1.155510 0.353134 10 6 0 2.950773 -0.318292 -0.607179 11 6 0 2.649262 1.170053 -0.291860 12 8 0 1.544027 -2.269164 -0.157035 13 8 0 0.645126 2.116793 0.742379 14 1 0 -3.160890 1.640179 -1.393076 15 1 0 -0.753309 0.187703 1.746902 16 1 0 -0.352383 -1.512685 1.485242 17 1 0 3.845316 -0.683429 -0.077692 18 1 0 3.068534 -0.499732 -1.687549 19 1 0 2.616040 1.792078 -1.200539 20 1 0 3.376076 1.599276 0.416447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6387596 0.5968887 0.4926024 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.4532077618 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 -3.485521 0.019383 -0.041964 2 C 2 1.926 1.100 -2.759437 0.792571 -0.840206 3 N 3 1.830 1.100 -1.525102 0.450456 -0.893808 4 N 4 1.830 1.100 -1.467611 -0.649109 -0.072916 5 N 5 1.830 1.100 -2.720793 -0.867583 0.450565 6 C 6 1.926 1.100 -0.446503 -0.539122 0.978491 7 C 7 1.926 1.100 1.730116 -1.071561 -0.105727 8 N 8 1.830 1.100 0.836399 -0.158773 0.430637 9 C 9 1.926 1.100 1.273420 1.155510 0.353134 10 C 10 1.926 1.100 2.950773 -0.318292 -0.607179 11 C 11 1.926 1.100 2.649262 1.170053 -0.291860 12 O 12 1.750 1.100 1.544027 -2.269164 -0.157035 13 O 13 1.750 1.100 0.645126 2.116793 0.742379 14 H 14 1.443 1.100 -3.160890 1.640179 -1.393076 15 H 15 1.443 1.100 -0.753309 0.187703 1.746902 16 H 16 1.443 1.100 -0.352383 -1.512685 1.485242 17 H 17 1.443 1.100 3.845316 -0.683429 -0.077692 18 H 18 1.443 1.100 3.068534 -0.499732 -1.687549 19 H 19 1.443 1.100 2.616040 1.792078 -1.200539 20 H 20 1.443 1.100 3.376076 1.599276 0.416447 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=359711394. Error on total polarization charges = 0.00558 SCF Done: E(RB3LYP) = -657.034823217 A.U. after 12 cycles Convg = 0.6360D-08 -V/T = 2.0087 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.043627954 -0.016420163 0.022712422 2 6 -0.035895525 -0.002426183 0.033764753 3 7 -0.014448808 0.008170434 -0.037130001 4 7 -0.004759337 0.009190176 0.029176857 5 7 0.007586847 0.004650179 -0.022374190 6 6 0.008858684 0.007890207 -0.029701534 7 6 -0.006557416 -0.006172023 -0.012538480 8 7 0.013639461 -0.003344503 0.006811522 9 6 -0.011178596 0.009586386 0.004426357 10 6 -0.004630027 0.006243974 0.003312460 11 6 -0.001182907 -0.004404220 -0.007168806 12 8 0.005048656 -0.002579086 0.000347428 13 8 0.003822147 0.001648744 0.002769268 14 1 0.004093700 -0.001967502 -0.003861183 15 1 -0.008882105 -0.005600104 0.001081315 16 1 -0.006904416 -0.002576386 0.004064535 17 1 -0.000956117 -0.004952850 0.004554889 18 1 0.004900870 0.003899949 -0.002531948 19 1 0.004958383 0.003949895 -0.002439817 20 1 -0.001141450 -0.004786923 0.004724154 ------------------------------------------------------------------- Cartesian Forces: Max 0.043627954 RMS 0.013329219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.040580058 RMS 0.007150697 Search for a local minimum. Step number 2 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.14D-02 DEPred=-5.28D-02 R= 7.85D-01 SS= 1.41D+00 RLast= 3.97D-01 DXNew= 5.0454D-01 1.1911D+00 Trust test= 7.85D-01 RLast= 3.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00388 0.00912 0.00991 0.01010 0.01138 Eigenvalues --- 0.01297 0.01782 0.02138 0.03218 0.03503 Eigenvalues --- 0.04093 0.04112 0.05231 0.05440 0.05689 Eigenvalues --- 0.05761 0.06665 0.08338 0.08366 0.08414 Eigenvalues --- 0.09943 0.10642 0.13243 0.16010 0.19328 Eigenvalues --- 0.21867 0.22758 0.23223 0.24611 0.24933 Eigenvalues --- 0.24981 0.25000 0.27157 0.29420 0.30382 Eigenvalues --- 0.31127 0.32042 0.32095 0.32159 0.32161 Eigenvalues --- 0.32166 0.33917 0.36436 0.37612 0.37932 Eigenvalues --- 0.46743 0.49263 0.49762 0.52259 0.64186 Eigenvalues --- 0.74749 0.82266 1.01085 1.01115 RFO step: Lambda=-2.40619765D-02 EMin= 3.88328155D-03 Quartic linear search produced a step of 0.32209. Iteration 1 RMS(Cart)= 0.11539442 RMS(Int)= 0.01692334 Iteration 2 RMS(Cart)= 0.03729967 RMS(Int)= 0.00213736 Iteration 3 RMS(Cart)= 0.00160620 RMS(Int)= 0.00189691 Iteration 4 RMS(Cart)= 0.00000315 RMS(Int)= 0.00189691 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00189691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50858 0.04058 0.03866 0.04026 0.07680 2.58538 R2 2.40085 0.01891 0.00877 0.02292 0.03124 2.43209 R3 2.42261 0.03359 0.01211 0.04732 0.05847 2.48108 R4 2.05734 -0.00552 -0.00522 -0.01430 -0.01951 2.03783 R5 2.59534 0.00133 0.01109 -0.01827 -0.00557 2.58977 R6 2.59947 0.00893 0.01025 -0.00261 0.00947 2.60895 R7 2.77746 0.01312 0.01110 0.03080 0.04190 2.81935 R8 2.73237 -0.00703 -0.00794 -0.01508 -0.02301 2.70935 R9 2.08115 -0.00689 -0.00845 -0.01723 -0.02567 2.05548 R10 2.08169 -0.00700 -0.00844 -0.01766 -0.02611 2.05558 R11 2.61821 0.00941 0.00822 0.01707 0.02525 2.64346 R12 2.87143 0.00042 0.00019 0.00051 0.00070 2.87213 R13 2.29235 0.00433 0.00336 0.00237 0.00574 2.29809 R14 2.62143 0.00950 0.00892 0.01667 0.02557 2.64701 R15 2.87162 0.00062 0.00044 0.00099 0.00146 2.87308 R16 2.29143 0.00365 0.00303 0.00183 0.00486 2.29629 R17 2.93091 -0.00177 0.00016 -0.01203 -0.01184 2.91907 R18 2.08204 -0.00616 -0.00752 -0.01537 -0.02288 2.05915 R19 2.08212 -0.00617 -0.00753 -0.01539 -0.02293 2.05919 R20 2.08189 -0.00621 -0.00760 -0.01548 -0.02307 2.05881 R21 2.08229 -0.00617 -0.00749 -0.01545 -0.02294 2.05936 A1 1.88653 -0.01381 0.02288 -0.05547 -0.03516 1.85137 A2 1.97832 -0.00518 0.00026 0.00388 0.00217 1.98050 A3 2.16173 0.00090 0.00265 -0.01697 -0.01334 2.14839 A4 2.14310 0.00428 -0.00291 0.01304 0.01109 2.15419 A5 1.80181 0.00162 -0.03102 0.01378 -0.01553 1.78628 A6 1.89281 0.00546 0.05140 -0.02277 0.01971 1.91253 A7 1.97876 0.00728 -0.00226 0.10893 0.09677 2.07554 A8 1.95258 0.00162 -0.01115 0.08434 0.06220 2.01478 A9 1.86498 0.01184 -0.04362 0.05734 0.01606 1.88104 A10 1.94449 0.00472 0.00266 0.01393 0.01664 1.96113 A11 1.93368 -0.00267 -0.00029 -0.02072 -0.02097 1.91271 A12 1.89896 -0.00286 -0.00367 -0.01774 -0.02137 1.87759 A13 1.91553 -0.00220 -0.00350 -0.01113 -0.01460 1.90093 A14 1.90813 -0.00191 -0.00274 -0.00938 -0.01207 1.89607 A15 1.86095 0.00489 0.00768 0.04635 0.05407 1.91503 A16 1.89584 -0.00356 -0.00594 -0.00968 -0.01563 1.88021 A17 2.17468 -0.00241 -0.00073 -0.01094 -0.01167 2.16301 A18 2.21267 0.00597 0.00667 0.02063 0.02730 2.23997 A19 2.14803 -0.00096 -0.00359 -0.00328 -0.00689 2.14114 A20 2.15306 0.00019 -0.00126 -0.00031 -0.00159 2.15147 A21 1.98159 0.00078 0.00488 0.00395 0.00879 1.99039 A22 1.89443 -0.00386 -0.00648 -0.01059 -0.01707 1.87736 A23 2.17720 -0.00165 0.00088 -0.00902 -0.00821 2.16900 A24 2.21155 0.00551 0.00560 0.01960 0.02513 2.23668 A25 1.82602 0.00317 0.00358 0.00758 0.01117 1.83719 A26 1.90641 -0.00164 -0.00259 -0.00639 -0.00919 1.89722 A27 1.90479 -0.00165 -0.00247 -0.00624 -0.00892 1.89587 A28 1.95861 0.00061 0.00201 0.01107 0.01307 1.97168 A29 1.95859 0.00077 0.00234 0.01271 0.01507 1.97366 A30 1.90697 -0.00125 -0.00283 -0.01845 -0.02147 1.88550 A31 1.82670 0.00346 0.00396 0.00881 0.01279 1.83949 A32 1.90518 -0.00182 -0.00286 -0.00653 -0.00968 1.89551 A33 1.90508 -0.00164 -0.00232 -0.00649 -0.00901 1.89607 A34 1.96058 0.00081 0.00261 0.01302 0.01570 1.97628 A35 1.95655 0.00042 0.00149 0.01032 0.01175 1.96830 A36 1.90726 -0.00123 -0.00283 -0.01880 -0.02181 1.88544 D1 -0.00343 -0.00016 -0.00110 0.00405 0.00281 -0.00062 D2 -3.13730 -0.00062 0.00021 0.01101 0.01035 -3.12695 D3 -0.01190 -0.00136 -0.00354 -0.07735 -0.07945 -0.09135 D4 0.01684 0.00162 0.00514 0.07018 0.07379 0.09063 D5 -3.13238 0.00205 0.00385 0.06315 0.06610 -3.06628 D6 -0.02341 -0.00247 -0.00713 -0.11398 -0.12084 -0.14425 D7 -2.20325 -0.01387 -0.02713 -0.28342 -0.31181 -2.51506 D8 0.02238 0.00261 0.00677 0.12179 0.13073 0.15311 D9 2.21761 0.01711 0.03206 0.30413 0.33573 2.55334 D10 -0.87958 0.00562 0.02540 0.01378 0.04180 -0.83779 D11 1.25829 0.00423 0.02258 -0.00538 0.01982 1.27811 D12 -2.98447 0.00692 0.02956 0.02837 0.06055 -2.92391 D13 -3.02684 -0.00842 -0.03190 -0.10424 -0.13877 3.11758 D14 -0.88896 -0.00981 -0.03472 -0.12340 -0.16074 -1.04971 D15 1.15147 -0.00712 -0.02775 -0.08965 -0.12001 1.03146 D16 -1.47154 0.00028 0.00229 0.00629 0.00863 -1.46291 D17 1.63392 0.00078 0.00365 0.01933 0.02294 1.65686 D18 2.66337 0.00199 0.00328 0.03096 0.03428 2.69765 D19 -0.51436 0.00249 0.00465 0.04400 0.04859 -0.46577 D20 0.62795 -0.00155 -0.00240 -0.01319 -0.01553 0.61241 D21 -2.54978 -0.00105 -0.00104 -0.00014 -0.00123 -2.55100 D22 3.12184 0.00027 0.00070 0.00769 0.00830 3.13015 D23 0.01317 -0.00017 -0.00043 -0.00413 -0.00463 0.00854 D24 -0.01739 0.00015 0.00060 0.00369 0.00431 -0.01308 D25 -3.12607 -0.00030 -0.00053 -0.00813 -0.00862 -3.13469 D26 -0.00122 0.00010 0.00038 0.00260 0.00301 0.00179 D27 2.09887 0.00175 0.00344 0.01657 0.01990 2.11877 D28 -2.10047 -0.00173 -0.00311 -0.01336 -0.01635 -2.11682 D29 3.13795 0.00022 0.00047 0.00665 0.00716 -3.13808 D30 -1.04515 0.00187 0.00352 0.02063 0.02405 -1.02110 D31 1.03870 -0.00162 -0.00302 -0.00930 -0.01220 1.02650 D32 -3.12823 -0.00024 -0.00075 -0.00785 -0.00856 -3.13679 D33 0.01387 0.00029 0.00119 0.00684 0.00778 0.02165 D34 -0.01966 0.00018 0.00034 0.00394 0.00434 -0.01532 D35 3.12244 0.00071 0.00227 0.01863 0.02069 -3.14005 D36 0.01737 -0.00009 -0.00011 -0.00199 -0.00212 0.01525 D37 2.11954 0.00187 0.00372 0.01488 0.01852 2.13806 D38 -2.08001 -0.00168 -0.00289 -0.01569 -0.01842 -2.09843 D39 -3.12474 -0.00064 -0.00207 -0.01706 -0.01931 3.13913 D40 -1.02258 0.00132 0.00176 -0.00018 0.00133 -1.02125 D41 1.06106 -0.00223 -0.00485 -0.03075 -0.03561 1.02545 D42 -0.00953 -0.00005 -0.00022 -0.00045 -0.00068 -0.01021 D43 -2.07441 -0.00039 -0.00050 -0.00472 -0.00532 -2.07974 D44 2.05315 0.00029 0.00013 0.00238 0.00252 2.05566 D45 -2.07444 -0.00031 -0.00029 -0.00310 -0.00341 -2.07785 D46 2.14386 -0.00066 -0.00057 -0.00737 -0.00805 2.13580 D47 -0.01177 0.00003 0.00006 -0.00027 -0.00021 -0.01198 D48 2.05344 0.00029 0.00016 0.00320 0.00343 2.05687 D49 -0.01145 -0.00005 -0.00013 -0.00107 -0.00122 -0.01266 D50 -2.16707 0.00063 0.00050 0.00603 0.00662 -2.16044 Item Value Threshold Converged? Maximum Force 0.040580 0.000450 NO RMS Force 0.007151 0.000300 NO Maximum Displacement 0.797434 0.001800 NO RMS Displacement 0.145987 0.001200 NO Predicted change in Energy=-1.662460D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.942742 -1.274444 2.612304 2 6 0 0.596912 -1.050231 2.713478 3 7 0 0.058477 -0.591788 1.607268 4 7 0 1.109073 -0.639000 0.728551 5 7 0 2.268564 -0.950798 1.410023 6 6 0 1.238800 0.434633 -0.299244 7 6 0 -0.414666 -0.078444 -2.082755 8 7 0 0.005708 0.683087 -0.987235 9 6 0 -0.895166 1.687609 -0.611178 10 6 0 -1.761656 0.462735 -2.533016 11 6 0 -2.072867 1.630558 -1.571015 12 8 0 0.223988 -0.999729 -2.554183 13 8 0 -0.716080 2.456689 0.312412 14 1 0 0.038145 -1.220418 3.619959 15 1 0 1.569590 1.355762 0.175328 16 1 0 1.981374 0.107781 -1.023803 17 1 0 -1.681529 0.778257 -3.572910 18 1 0 -2.495109 -0.341406 -2.480091 19 1 0 -2.984679 1.480614 -0.993888 20 1 0 -2.151621 2.589334 -2.083004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.368125 0.000000 3 N 2.242002 1.312930 0.000000 4 N 2.155764 2.090779 1.370447 0.000000 5 N 1.287006 2.122099 2.247727 1.380595 0.000000 6 C 3.448709 3.419553 2.466068 1.491938 2.429286 7 C 5.388077 4.997151 3.755483 3.246451 4.490014 8 N 4.532187 4.129068 2.891287 2.430895 3.679259 9 C 5.217118 4.558005 3.320631 3.350367 4.588642 10 C 6.573787 5.947908 4.644012 4.482491 5.812771 11 C 6.485701 5.715876 4.425260 4.534715 5.864982 12 O 5.451804 5.281087 4.184672 3.419041 4.460674 13 O 5.126421 4.448320 3.401441 3.617685 4.660882 14 H 2.155407 1.078374 2.108677 3.137703 3.151393 15 H 3.605008 3.630030 2.850766 2.120662 2.707999 16 H 3.890156 4.150301 3.333086 2.095074 2.669565 17 H 7.456929 6.932052 5.633727 5.319646 6.589574 18 H 6.818913 6.085736 4.825970 4.834674 6.180366 19 H 6.698839 5.742607 4.507955 4.921216 6.267944 20 H 7.330655 6.618694 5.349969 5.381366 6.653706 6 7 8 9 10 6 C 0.000000 7 C 2.485580 0.000000 8 N 1.433728 1.398860 0.000000 9 C 2.494206 2.348482 1.400735 0.000000 10 C 3.740757 1.519866 2.358298 2.438152 0.000000 11 C 3.743631 2.435610 2.357747 1.520369 1.544703 12 O 2.858669 1.216096 2.309728 3.499938 2.466178 13 O 2.878261 3.500654 2.314244 1.215143 3.628435 14 H 4.420512 5.833532 4.985041 5.218258 6.628076 15 H 1.087713 3.330639 2.061497 2.608398 4.385182 16 H 1.087766 2.626227 2.058050 3.307658 4.051419 17 H 4.400373 2.135284 3.088938 3.196427 1.089658 18 H 4.393223 2.134308 3.087441 3.188974 1.089678 19 H 4.406175 3.197071 3.094917 2.134333 2.213770 20 H 4.395393 3.183402 3.080349 2.134961 2.208395 11 12 13 14 15 11 C 0.000000 12 O 3.627750 0.000000 13 O 2.463871 4.587801 0.000000 14 H 6.287341 6.180880 5.002983 0.000000 15 H 4.048793 3.848274 2.540693 4.565908 0.000000 16 H 4.365222 2.580125 3.818259 5.206225 1.779027 17 H 2.210689 2.798220 4.341077 7.660898 4.995255 18 H 2.212091 2.798637 4.335015 6.663381 5.143288 19 H 1.089477 4.345362 2.793865 6.141712 4.703618 20 H 1.089764 4.329769 2.795781 7.199519 4.524287 16 17 18 19 20 16 H 0.000000 17 H 4.512687 0.000000 18 H 4.728789 1.763466 0.000000 19 H 5.152402 2.973695 2.401715 0.000000 20 H 4.935753 2.391821 2.977398 1.763355 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.614537 -0.084970 -0.097652 2 6 0 -2.904954 0.671460 -0.989881 3 7 0 -1.604267 0.538912 -0.869764 4 7 0 -1.496275 -0.444400 0.078687 5 7 0 -2.742247 -0.715641 0.607861 6 6 0 -0.381554 -0.373498 1.067753 7 6 0 1.669978 -1.136215 -0.110207 8 7 0 0.884886 -0.120340 0.445166 9 6 0 1.434667 1.161412 0.315124 10 6 0 2.920132 -0.492179 -0.686683 11 6 0 2.769646 1.017856 -0.398141 12 8 0 1.361427 -2.312503 -0.104537 13 8 0 0.911093 2.176028 0.731053 14 1 0 -3.371528 1.323752 -1.710794 15 1 0 -0.583706 0.415043 1.789179 16 1 0 -0.332790 -1.333389 1.577131 17 1 0 3.793335 -0.932057 -0.205665 18 1 0 2.970290 -0.720847 -1.750916 19 1 0 2.748920 1.627862 -1.300594 20 1 0 3.554909 1.403499 0.251650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6052876 0.5642773 0.4768226 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 793.6162885001 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 -3.614537 -0.084970 -0.097652 2 C 2 1.926 1.100 -2.904954 0.671460 -0.989881 3 N 3 1.830 1.100 -1.604267 0.538912 -0.869764 4 N 4 1.830 1.100 -1.496275 -0.444400 0.078687 5 N 5 1.830 1.100 -2.742247 -0.715641 0.607861 6 C 6 1.926 1.100 -0.381554 -0.373498 1.067753 7 C 7 1.926 1.100 1.669978 -1.136215 -0.110207 8 N 8 1.830 1.100 0.884886 -0.120340 0.445166 9 C 9 1.926 1.100 1.434667 1.161412 0.315124 10 C 10 1.926 1.100 2.920132 -0.492179 -0.686683 11 C 11 1.926 1.100 2.769646 1.017856 -0.398141 12 O 12 1.750 1.100 1.361427 -2.312503 -0.104537 13 O 13 1.750 1.100 0.911093 2.176028 0.731053 14 H 14 1.443 1.100 -3.371528 1.323752 -1.710794 15 H 15 1.443 1.100 -0.583706 0.415043 1.789179 16 H 16 1.443 1.100 -0.332790 -1.333389 1.577131 17 H 17 1.443 1.100 3.793335 -0.932057 -0.205665 18 H 18 1.443 1.100 2.970290 -0.720847 -1.750916 19 H 19 1.443 1.100 2.748920 1.627862 -1.300594 20 H 20 1.443 1.100 3.554909 1.403499 0.251650 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=359767904. Error on total polarization charges = 0.00559 SCF Done: E(RB3LYP) = -657.050408952 A.U. after 14 cycles Convg = 0.4862D-08 -V/T = 2.0092 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.002985434 0.001483211 -0.000474471 2 6 -0.004860441 -0.000121510 0.003316728 3 7 0.006029983 -0.006749678 -0.014935779 4 7 0.007221107 0.020509784 0.036371705 5 7 -0.003604123 -0.005350299 -0.023060836 6 6 0.000099211 -0.004524634 -0.008409220 7 6 -0.000987383 -0.002709014 -0.003255728 8 7 0.002020756 -0.003659959 0.004717937 9 6 -0.001905081 0.003432959 0.000718869 10 6 0.001669649 0.003693850 0.004609336 11 6 0.003770844 -0.004529427 -0.001948960 12 8 -0.001044165 0.002936654 0.001931293 13 8 0.000538362 -0.002737539 -0.002107858 14 1 -0.000758965 -0.000327920 0.000791503 15 1 -0.001919884 0.000802069 0.003132267 16 1 0.001643861 -0.002886005 0.001045413 17 1 -0.000410219 -0.000007241 -0.002193069 18 1 -0.001543959 -0.001512163 -0.000583216 19 1 -0.002120017 0.000207339 0.000730403 20 1 -0.000854101 0.002049524 -0.000396318 ------------------------------------------------------------------- Cartesian Forces: Max 0.036371705 RMS 0.007112748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014747585 RMS 0.003019475 Search for a local minimum. Step number 3 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.56D-02 DEPred=-1.66D-02 R= 9.38D-01 SS= 1.41D+00 RLast= 6.12D-01 DXNew= 8.4853D-01 1.8371D+00 Trust test= 9.38D-01 RLast= 6.12D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.00914 0.00974 0.01008 0.01118 Eigenvalues --- 0.01297 0.01784 0.02805 0.03045 0.03227 Eigenvalues --- 0.03524 0.03991 0.04033 0.05282 0.05306 Eigenvalues --- 0.05631 0.06632 0.08470 0.08564 0.08586 Eigenvalues --- 0.09987 0.10765 0.13261 0.16015 0.20810 Eigenvalues --- 0.22242 0.22705 0.23450 0.24482 0.24939 Eigenvalues --- 0.24997 0.25023 0.27061 0.29440 0.30374 Eigenvalues --- 0.31858 0.32047 0.32159 0.32161 0.32166 Eigenvalues --- 0.32206 0.33897 0.36646 0.37427 0.41603 Eigenvalues --- 0.45426 0.49292 0.49693 0.52305 0.64958 Eigenvalues --- 0.74694 0.82377 1.01113 1.01361 RFO step: Lambda=-8.97333158D-03 EMin= 3.84091335D-03 Quartic linear search produced a step of 0.21764. Iteration 1 RMS(Cart)= 0.08014237 RMS(Int)= 0.00542517 Iteration 2 RMS(Cart)= 0.01054879 RMS(Int)= 0.00305510 Iteration 3 RMS(Cart)= 0.00002425 RMS(Int)= 0.00305505 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00305505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58538 0.00112 0.01672 -0.00221 0.01123 2.59661 R2 2.43209 0.00446 0.00680 0.00818 0.01407 2.44616 R3 2.48108 -0.00226 0.01272 0.00119 0.01266 2.49374 R4 2.03783 0.00111 -0.00425 0.00394 -0.00031 2.03753 R5 2.58977 -0.01098 -0.00121 -0.03801 -0.03653 2.55324 R6 2.60895 -0.01475 0.00206 -0.04378 -0.03900 2.56995 R7 2.81935 -0.00551 0.00912 -0.01692 -0.00780 2.81155 R8 2.70935 -0.00081 -0.00501 -0.00132 -0.00633 2.70302 R9 2.05548 0.00146 -0.00559 0.00645 0.00087 2.05635 R10 2.05558 0.00130 -0.00568 0.00582 0.00014 2.05572 R11 2.64346 0.00112 0.00550 0.00204 0.00753 2.65100 R12 2.87213 -0.00017 0.00015 -0.00077 -0.00062 2.87151 R13 2.29809 -0.00352 0.00125 -0.00506 -0.00381 2.29428 R14 2.64701 0.00054 0.00557 0.00032 0.00588 2.65289 R15 2.87308 -0.00019 0.00032 -0.00097 -0.00065 2.87244 R16 2.29629 -0.00326 0.00106 -0.00471 -0.00365 2.29264 R17 2.91907 -0.00252 -0.00258 -0.01305 -0.01562 2.90344 R18 2.05915 0.00206 -0.00498 0.00845 0.00347 2.06262 R19 2.05919 0.00213 -0.00499 0.00871 0.00372 2.06292 R20 2.05881 0.00213 -0.00502 0.00872 0.00370 2.06251 R21 2.05936 0.00205 -0.00499 0.00841 0.00342 2.06278 A1 1.85137 0.00207 -0.00765 0.01181 0.00162 1.85299 A2 1.98050 -0.00604 0.00047 -0.01560 -0.01698 1.96352 A3 2.14839 0.00322 -0.00290 0.00572 0.00352 2.15191 A4 2.15419 0.00284 0.00241 0.01035 0.01345 2.16764 A5 1.78628 0.00107 -0.00338 0.00026 0.00194 1.78822 A6 1.91253 0.00905 0.00429 0.03951 0.03187 1.94440 A7 2.07554 -0.00149 0.02106 0.06430 0.06715 2.14269 A8 2.01478 -0.00088 0.01354 0.07071 0.06581 2.08059 A9 1.88104 -0.00555 0.00350 -0.01683 -0.00818 1.87286 A10 1.96113 -0.00406 0.00362 -0.02501 -0.02154 1.93959 A11 1.91271 -0.00018 -0.00456 -0.01562 -0.02031 1.89239 A12 1.87759 -0.00107 -0.00465 -0.01647 -0.02098 1.85661 A13 1.90093 0.00141 -0.00318 0.00781 0.00405 1.90498 A14 1.89607 0.00284 -0.00263 0.02425 0.02126 1.91733 A15 1.91503 0.00113 0.01177 0.02643 0.03781 1.95284 A16 1.88021 0.00047 -0.00340 0.00353 0.00014 1.88034 A17 2.16301 -0.00138 -0.00254 -0.00760 -0.01016 2.15285 A18 2.23997 0.00091 0.00594 0.00406 0.00999 2.24996 A19 2.14114 0.00139 -0.00150 0.00731 0.00577 2.14692 A20 2.15147 0.00028 -0.00035 0.00156 0.00118 2.15265 A21 1.99039 -0.00166 0.00191 -0.00870 -0.00680 1.98359 A22 1.87736 0.00061 -0.00372 0.00416 0.00045 1.87781 A23 2.16900 -0.00176 -0.00179 -0.00966 -0.01147 2.15753 A24 2.23668 0.00115 0.00547 0.00566 0.01110 2.24779 A25 1.83719 0.00029 0.00243 0.00062 0.00304 1.84023 A26 1.89722 -0.00003 -0.00200 0.00284 0.00078 1.89800 A27 1.89587 -0.00003 -0.00194 0.00107 -0.00094 1.89493 A28 1.97168 0.00016 0.00285 0.00283 0.00565 1.97734 A29 1.97366 0.00008 0.00328 0.00112 0.00442 1.97808 A30 1.88550 -0.00045 -0.00467 -0.00803 -0.01273 1.87276 A31 1.83949 0.00029 0.00278 0.00048 0.00325 1.84275 A32 1.89551 0.00011 -0.00211 0.00363 0.00146 1.89696 A33 1.89607 -0.00019 -0.00196 0.00010 -0.00193 1.89414 A34 1.97628 -0.00006 0.00342 -0.00022 0.00319 1.97948 A35 1.96830 0.00032 0.00256 0.00459 0.00715 1.97544 A36 1.88544 -0.00046 -0.00475 -0.00817 -0.01295 1.87250 D1 -0.00062 0.00008 0.00061 -0.00528 -0.00496 -0.00558 D2 -3.12695 -0.00135 0.00225 -0.03912 -0.03607 3.12017 D3 -0.09135 0.00246 -0.01729 0.07252 0.05375 -0.03760 D4 0.09063 -0.00248 0.01606 -0.06297 -0.04519 0.04544 D5 -3.06628 -0.00104 0.01439 -0.02905 -0.01386 -3.08014 D6 -0.14425 0.00252 -0.02630 0.10118 0.07511 -0.06914 D7 -2.51506 -0.00498 -0.06786 -0.12516 -0.19167 -2.70673 D8 0.15311 -0.00341 0.02845 -0.11295 -0.08357 0.06954 D9 2.55334 0.00329 0.07307 0.10216 0.17388 2.72722 D10 -0.83779 0.00558 0.00910 0.06923 0.08198 -0.75581 D11 1.27811 0.00454 0.00431 0.05162 0.05979 1.33790 D12 -2.92391 0.00518 0.01318 0.06495 0.08169 -2.84223 D13 3.11758 -0.00645 -0.03020 -0.15672 -0.19065 2.92694 D14 -1.04971 -0.00748 -0.03498 -0.17433 -0.21283 -1.26254 D15 1.03146 -0.00684 -0.02612 -0.16100 -0.19094 0.84051 D16 -1.46291 -0.00008 0.00188 -0.01205 -0.01009 -1.47300 D17 1.65686 0.00011 0.00499 -0.00222 0.00287 1.65973 D18 2.69765 0.00182 0.00746 0.01867 0.02632 2.72397 D19 -0.46577 0.00202 0.01057 0.02851 0.03928 -0.42649 D20 0.61241 -0.00203 -0.00338 -0.03192 -0.03559 0.57682 D21 -2.55100 -0.00184 -0.00027 -0.02209 -0.02263 -2.57363 D22 3.13015 0.00018 0.00181 0.00710 0.00889 3.13904 D23 0.00854 -0.00002 -0.00101 -0.00200 -0.00301 0.00553 D24 -0.01308 0.00008 0.00094 0.00220 0.00319 -0.00989 D25 -3.13469 -0.00011 -0.00188 -0.00690 -0.00871 3.13978 D26 0.00179 -0.00004 0.00065 -0.00128 -0.00062 0.00117 D27 2.11877 0.00030 0.00433 0.00390 0.00819 2.12696 D28 -2.11682 -0.00028 -0.00356 -0.00351 -0.00705 -2.12387 D29 -3.13808 0.00007 0.00156 0.00392 0.00553 -3.13255 D30 -1.02110 0.00040 0.00523 0.00910 0.01434 -1.00676 D31 1.02650 -0.00018 -0.00265 0.00170 -0.00090 1.02560 D32 -3.13679 -0.00015 -0.00186 -0.00478 -0.00661 3.13978 D33 0.02165 -0.00031 0.00169 -0.01408 -0.01236 0.00929 D34 -0.01532 0.00006 0.00095 0.00446 0.00539 -0.00992 D35 -3.14005 -0.00010 0.00450 -0.00484 -0.00036 -3.14041 D36 0.01525 -0.00006 -0.00046 -0.00483 -0.00531 0.00994 D37 2.13806 0.00009 0.00403 -0.00290 0.00110 2.13916 D38 -2.09843 -0.00051 -0.00401 -0.01056 -0.01455 -2.11298 D39 3.13913 0.00007 -0.00420 0.00475 0.00054 3.13967 D40 -1.02125 0.00023 0.00029 0.00668 0.00695 -1.01430 D41 1.02545 -0.00037 -0.00775 -0.00099 -0.00870 1.01675 D42 -0.01021 0.00006 -0.00015 0.00370 0.00355 -0.00666 D43 -2.07974 -0.00023 -0.00116 -0.00091 -0.00208 -2.08182 D44 2.05566 0.00019 0.00055 0.00659 0.00716 2.06282 D45 -2.07785 -0.00017 -0.00074 -0.00167 -0.00242 -2.08027 D46 2.13580 -0.00046 -0.00175 -0.00627 -0.00806 2.12775 D47 -0.01198 -0.00004 -0.00005 0.00123 0.00119 -0.01079 D48 2.05687 0.00025 0.00075 0.00599 0.00675 2.06362 D49 -0.01266 -0.00004 -0.00026 0.00138 0.00112 -0.01154 D50 -2.16044 0.00038 0.00144 0.00888 0.01036 -2.15008 Item Value Threshold Converged? Maximum Force 0.014748 0.000450 NO RMS Force 0.003019 0.000300 NO Maximum Displacement 0.304701 0.001800 NO RMS Displacement 0.079719 0.001200 NO Predicted change in Energy=-6.245313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.908044 -1.421145 2.542226 2 6 0 0.573995 -1.126189 2.688419 3 7 0 0.072487 -0.517367 1.630473 4 7 0 1.124899 -0.490354 0.783587 5 7 0 2.244939 -0.994375 1.367504 6 6 0 1.262722 0.522461 -0.297519 7 6 0 -0.414903 -0.094798 -2.030960 8 7 0 0.020444 0.723042 -0.977589 9 6 0 -0.882043 1.747147 -0.649692 10 6 0 -1.767398 0.423278 -2.490694 11 6 0 -2.069690 1.631739 -1.591318 12 8 0 0.228389 -1.031522 -2.458411 13 8 0 -0.686581 2.558086 0.231248 14 1 0 0.004189 -1.381659 3.567394 15 1 0 1.580451 1.462114 0.149938 16 1 0 2.004606 0.132057 -0.990762 17 1 0 -1.703592 0.678809 -3.549934 18 1 0 -2.498949 -0.381233 -2.394301 19 1 0 -2.977256 1.513610 -0.996675 20 1 0 -2.164756 2.567101 -2.145934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.374067 0.000000 3 N 2.239951 1.319631 0.000000 4 N 2.138340 2.082346 1.351116 0.000000 5 N 1.294451 2.134068 2.239695 1.359958 0.000000 6 C 3.501171 3.479686 2.493000 1.487810 2.457202 7 C 5.298048 4.930945 3.717822 3.232511 4.408351 8 N 4.533175 4.143150 2.888478 2.407051 3.660241 9 C 5.292542 4.638867 3.352357 3.329942 4.622017 10 C 6.499312 5.891195 4.610207 4.463297 5.744065 11 C 6.498358 5.736845 4.425778 4.510970 5.853813 12 O 5.289558 5.159289 4.124031 3.406926 4.324983 13 O 5.282706 4.604414 3.463008 3.588805 4.743929 14 H 2.162682 1.078212 2.122105 3.130495 3.163932 15 H 3.760790 3.762466 2.895562 2.102658 2.821055 16 H 3.860540 4.143212 3.320498 2.075957 2.624505 17 H 7.387025 6.882040 5.605525 5.305347 6.524694 18 H 6.698679 5.985983 4.778035 4.821115 6.085359 19 H 6.708410 5.758458 4.508626 4.900294 6.257048 20 H 7.380559 6.671740 5.364741 5.362085 6.668865 6 7 8 9 10 6 C 0.000000 7 C 2.490031 0.000000 8 N 1.430379 1.402847 0.000000 9 C 2.494774 2.349230 1.403848 0.000000 10 C 3.741855 1.519539 2.361297 2.434291 0.000000 11 C 3.742911 2.431570 2.360308 1.520028 1.536436 12 O 2.855549 1.214080 2.305335 3.496502 2.469949 13 O 2.867603 3.497026 2.308367 1.213212 3.624161 14 H 4.488556 5.759619 5.008683 5.325284 6.564812 15 H 1.088171 3.340917 2.061836 2.604713 4.388645 16 H 1.087839 2.643388 2.070347 3.325295 4.069720 17 H 4.404732 2.136930 3.096968 3.198076 1.091493 18 H 4.400378 2.134785 3.094161 3.191872 1.091649 19 H 4.410057 3.197245 3.100252 2.136552 2.210130 20 H 4.398272 3.187618 3.088799 2.134576 2.207426 11 12 13 14 15 11 C 0.000000 12 O 3.622979 0.000000 13 O 2.468371 4.577851 0.000000 14 H 6.324070 6.040132 5.208515 0.000000 15 H 4.047749 3.853541 2.519365 4.717060 0.000000 16 H 4.382876 2.581251 3.823796 5.202864 1.802819 17 H 2.208683 2.801643 4.343194 7.603842 5.008748 18 H 2.209322 2.804524 4.337947 6.542810 5.149037 19 H 1.091435 4.346323 2.801056 6.172708 4.700007 20 H 1.091576 4.332998 2.799299 7.275929 4.529746 16 17 18 19 20 16 H 0.000000 17 H 4.538615 0.000000 18 H 4.745039 1.758343 0.000000 19 H 5.169881 2.972919 2.402617 0.000000 20 H 4.964619 2.397819 2.977591 1.758065 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.605154 -0.137850 -0.162308 2 6 0 -2.899070 0.627439 -1.058878 3 7 0 -1.598292 0.590927 -0.839633 4 7 0 -1.501072 -0.274017 0.193776 5 7 0 -2.728007 -0.668138 0.628268 6 6 0 -0.361771 -0.260705 1.150540 7 6 0 1.590948 -1.170204 -0.098441 8 7 0 0.884000 -0.098357 0.466668 9 6 0 1.509630 1.145604 0.287956 10 6 0 2.851746 -0.609123 -0.734506 11 6 0 2.801366 0.904593 -0.476122 12 8 0 1.210962 -2.322087 -0.045863 13 8 0 1.056551 2.191274 0.704104 14 1 0 -3.363385 1.180714 -1.859403 15 1 0 -0.501298 0.569532 1.839999 16 1 0 -0.379916 -1.220409 1.662431 17 1 0 3.718550 -1.095378 -0.283326 18 1 0 2.850395 -0.867013 -1.795254 19 1 0 2.783182 1.500306 -1.390467 20 1 0 3.634948 1.265174 0.129402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5863344 0.5651908 0.4817126 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 794.2001886028 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 -3.605154 -0.137850 -0.162308 2 C 2 1.925 1.100 -2.899070 0.627439 -1.058878 3 N 3 1.830 1.100 -1.598292 0.590927 -0.839633 4 N 4 1.830 1.100 -1.501072 -0.274017 0.193776 5 N 5 1.830 1.100 -2.728007 -0.668138 0.628268 6 C 6 1.925 1.100 -0.361771 -0.260705 1.150540 7 C 7 1.925 1.100 1.590948 -1.170204 -0.098441 8 N 8 1.830 1.100 0.884000 -0.098357 0.466668 9 C 9 1.925 1.100 1.509630 1.145604 0.287956 10 C 10 1.925 1.100 2.851746 -0.609123 -0.734506 11 C 11 1.925 1.100 2.801366 0.904593 -0.476122 12 O 12 1.750 1.100 1.210962 -2.322087 -0.045863 13 O 13 1.750 1.100 1.056551 2.191274 0.704104 14 H 14 1.443 1.100 -3.363385 1.180714 -1.859403 15 H 15 1.443 1.100 -0.501298 0.569532 1.839999 16 H 16 1.443 1.100 -0.379916 -1.220409 1.662431 17 H 17 1.443 1.100 3.718550 -1.095378 -0.283326 18 H 18 1.443 1.100 2.850395 -0.867013 -1.795254 19 H 19 1.443 1.100 2.783182 1.500306 -1.390467 20 H 20 1.443 1.100 3.634948 1.265174 0.129402 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=359829296. Error on total polarization charges = 0.00561 SCF Done: E(RB3LYP) = -657.057379074 A.U. after 12 cycles Convg = 0.4830D-08 -V/T = 2.0092 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.010962380 -0.000775080 0.002867567 2 6 0.008173384 -0.002571040 -0.003280411 3 7 0.002688687 0.001462232 -0.009566121 4 7 0.007218830 0.003372572 0.026178465 5 7 -0.003300276 0.005152752 -0.016786095 6 6 -0.003959735 -0.008759245 0.000717980 7 6 0.001804875 0.000355848 0.000252350 8 7 -0.002644890 -0.000485681 -0.001237744 9 6 0.001500035 -0.000590764 0.000346820 10 6 0.001325252 -0.000474608 0.000717009 11 6 0.001234722 0.000149297 0.000804548 12 8 -0.001046323 0.000119526 -0.000283262 13 8 -0.000799216 0.000439156 -0.000359227 14 1 -0.001025849 0.000612909 0.000338555 15 1 0.000016451 0.001342378 0.000116243 16 1 0.001540098 0.000436967 0.000045753 17 1 0.000106652 0.000250522 -0.000974413 18 1 -0.000851981 -0.000651914 0.000159029 19 1 -0.000859965 -0.000256461 0.000526727 20 1 -0.000158369 0.000870633 -0.000583773 ------------------------------------------------------------------- Cartesian Forces: Max 0.026178465 RMS 0.005011792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012793657 RMS 0.002355558 Search for a local minimum. Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.97D-03 DEPred=-6.25D-03 R= 1.12D+00 SS= 1.41D+00 RLast= 4.95D-01 DXNew= 1.4270D+00 1.4854D+00 Trust test= 1.12D+00 RLast= 4.95D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00383 0.00914 0.00942 0.00965 0.01108 Eigenvalues --- 0.01288 0.01574 0.01783 0.03207 0.03516 Eigenvalues --- 0.03628 0.03952 0.03998 0.05266 0.05531 Eigenvalues --- 0.05599 0.06876 0.08527 0.08613 0.08634 Eigenvalues --- 0.09862 0.10814 0.13091 0.16033 0.22359 Eigenvalues --- 0.22676 0.22876 0.24181 0.24402 0.24995 Eigenvalues --- 0.25000 0.25725 0.27136 0.29439 0.30383 Eigenvalues --- 0.31861 0.32047 0.32159 0.32161 0.32166 Eigenvalues --- 0.32298 0.33795 0.35213 0.37156 0.38385 Eigenvalues --- 0.45584 0.49050 0.49286 0.52384 0.64792 Eigenvalues --- 0.74172 0.82766 1.01115 1.01481 RFO step: Lambda=-5.48150366D-03 EMin= 3.83254867D-03 Quartic linear search produced a step of 1.14828. Iteration 1 RMS(Cart)= 0.08015427 RMS(Int)= 0.03503412 Iteration 2 RMS(Cart)= 0.06075135 RMS(Int)= 0.00817227 Iteration 3 RMS(Cart)= 0.00647858 RMS(Int)= 0.00747730 Iteration 4 RMS(Cart)= 0.00002960 RMS(Int)= 0.00747727 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00747727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59661 -0.00739 0.01289 -0.02896 -0.02396 2.57265 R2 2.44616 0.00432 0.01615 0.00697 0.02100 2.46716 R3 2.49374 -0.00221 0.01454 -0.00529 0.00630 2.50004 R4 2.03753 0.00067 -0.00035 0.00309 0.00274 2.04026 R5 2.55324 -0.00986 -0.04195 -0.03228 -0.06765 2.48559 R6 2.56995 -0.01279 -0.04478 -0.03779 -0.07593 2.49402 R7 2.81155 -0.00538 -0.00896 -0.02227 -0.03123 2.78033 R8 2.70302 0.00060 -0.00727 0.00636 -0.00091 2.70211 R9 2.05635 0.00121 0.00099 0.00695 0.00794 2.06429 R10 2.05572 0.00087 0.00016 0.00504 0.00520 2.06092 R11 2.65100 -0.00050 0.00865 -0.00538 0.00329 2.65428 R12 2.87151 -0.00057 -0.00071 -0.00338 -0.00408 2.86743 R13 2.29428 -0.00055 -0.00437 -0.00001 -0.00439 2.28989 R14 2.65289 -0.00047 0.00676 -0.00478 0.00198 2.65487 R15 2.87244 -0.00061 -0.00074 -0.00351 -0.00425 2.86818 R16 2.29264 -0.00010 -0.00419 0.00082 -0.00338 2.28926 R17 2.90344 0.00055 -0.01794 0.00909 -0.00886 2.89458 R18 2.06262 0.00101 0.00398 0.00440 0.00838 2.07100 R19 2.06292 0.00107 0.00428 0.00464 0.00892 2.07183 R20 2.06251 0.00103 0.00425 0.00443 0.00868 2.07119 R21 2.06278 0.00106 0.00393 0.00469 0.00862 2.07140 A1 1.85299 0.00034 0.00186 -0.00649 -0.00932 1.84367 A2 1.96352 -0.00034 -0.01949 0.01429 -0.00848 1.95504 A3 2.15191 0.00114 0.00404 0.00237 0.00781 2.15972 A4 2.16764 -0.00079 0.01544 -0.01627 0.00053 2.16817 A5 1.78822 -0.00279 0.00223 -0.02720 -0.01125 1.77696 A6 1.94440 0.00815 0.03659 0.03236 0.04448 1.98888 A7 2.14269 -0.00428 0.07711 -0.00462 0.02386 2.16656 A8 2.08059 -0.00216 0.07556 0.01428 0.04149 2.12208 A9 1.87286 -0.00538 -0.00939 -0.01940 -0.01478 1.85808 A10 1.93959 0.00048 -0.02474 0.01981 -0.00512 1.93446 A11 1.89239 0.00022 -0.02332 0.01112 -0.01241 1.87998 A12 1.85661 -0.00023 -0.02409 0.00758 -0.01632 1.84029 A13 1.90498 -0.00025 0.00465 -0.00548 -0.00165 1.90333 A14 1.91733 0.00015 0.02441 -0.00770 0.01618 1.93351 A15 1.95284 -0.00036 0.04342 -0.02448 0.01829 1.97113 A16 1.88034 -0.00040 0.00016 -0.00285 -0.00270 1.87765 A17 2.15285 0.00126 -0.01166 0.01293 0.00122 2.15407 A18 2.24996 -0.00086 0.01147 -0.00994 0.00149 2.25145 A19 2.14692 -0.00020 0.00663 -0.00319 0.00329 2.15021 A20 2.15265 -0.00050 0.00135 -0.00375 -0.00254 2.15011 A21 1.98359 0.00071 -0.00781 0.00704 -0.00087 1.98272 A22 1.87781 -0.00030 0.00051 -0.00212 -0.00160 1.87621 A23 2.15753 0.00126 -0.01317 0.01316 -0.00003 2.15750 A24 2.24779 -0.00095 0.01275 -0.01109 0.00165 2.24944 A25 1.84023 0.00006 0.00349 -0.00039 0.00307 1.84330 A26 1.89800 -0.00006 0.00090 -0.00183 -0.00098 1.89702 A27 1.89493 0.00011 -0.00108 0.00332 0.00220 1.89713 A28 1.97734 -0.00001 0.00649 -0.00219 0.00427 1.98161 A29 1.97808 -0.00014 0.00507 -0.00357 0.00152 1.97960 A30 1.87276 0.00005 -0.01462 0.00476 -0.00986 1.86291 A31 1.84275 -0.00007 0.00374 -0.00163 0.00207 1.84482 A32 1.89696 0.00005 0.00167 -0.00095 0.00070 1.89767 A33 1.89414 0.00009 -0.00222 0.00305 0.00078 1.89492 A34 1.97948 -0.00006 0.00367 -0.00265 0.00100 1.98048 A35 1.97544 -0.00003 0.00820 -0.00265 0.00556 1.98100 A36 1.87250 0.00003 -0.01487 0.00495 -0.00991 1.86258 D1 -0.00558 0.00040 -0.00570 0.01964 0.01314 0.00757 D2 3.12017 0.00041 -0.04141 0.04599 0.00584 3.12600 D3 -0.03760 -0.00031 0.06172 -0.06327 -0.00375 -0.04135 D4 0.04544 -0.00031 -0.05189 0.03242 -0.01630 0.02913 D5 -3.08014 -0.00034 -0.01592 0.00559 -0.00903 -3.08917 D6 -0.06914 -0.00038 0.08625 -0.07407 0.01148 -0.05766 D7 -2.70673 -0.00359 -0.22009 -0.16402 -0.37957 -3.08630 D8 0.06954 0.00049 -0.09596 0.09050 -0.00433 0.06521 D9 2.72722 0.00274 0.19966 0.17046 0.36984 3.09706 D10 -0.75581 0.00242 0.09414 -0.02087 0.07623 -0.67958 D11 1.33790 0.00255 0.06866 -0.00849 0.06339 1.40130 D12 -2.84223 0.00211 0.09380 -0.02723 0.06943 -2.77279 D13 2.92694 -0.00373 -0.21892 -0.12172 -0.34370 2.58323 D14 -1.26254 -0.00360 -0.24439 -0.10933 -0.35654 -1.61908 D15 0.84051 -0.00404 -0.21925 -0.12808 -0.35050 0.49002 D16 -1.47300 0.00006 -0.01159 0.00058 -0.01090 -1.48390 D17 1.65973 0.00025 0.00330 0.01457 0.01802 1.67775 D18 2.72397 -0.00035 0.03022 -0.02192 0.00854 2.73251 D19 -0.42649 -0.00016 0.04511 -0.00793 0.03746 -0.38902 D20 0.57682 0.00017 -0.04087 0.01716 -0.02413 0.55269 D21 -2.57363 0.00035 -0.02598 0.03115 0.00479 -2.56884 D22 3.13904 0.00004 0.01021 -0.00075 0.00951 -3.13463 D23 0.00553 -0.00012 -0.00345 -0.01346 -0.01689 -0.01136 D24 -0.00989 0.00020 0.00366 0.01872 0.02248 0.01259 D25 3.13978 0.00004 -0.01000 0.00601 -0.00393 3.13586 D26 0.00117 0.00011 -0.00071 0.01145 0.01075 0.01192 D27 2.12696 0.00009 0.00941 0.00766 0.01705 2.14401 D28 -2.12387 0.00018 -0.00809 0.01412 0.00602 -2.11785 D29 -3.13255 -0.00007 0.00635 -0.00958 -0.00317 -3.13572 D30 -1.00676 -0.00009 0.01647 -0.01338 0.00313 -1.00363 D31 1.02560 0.00000 -0.00103 -0.00691 -0.00790 1.01770 D32 3.13978 -0.00008 -0.00759 -0.00322 -0.01072 3.12906 D33 0.00929 -0.00004 -0.01419 0.00056 -0.01350 -0.00421 D34 -0.00992 0.00008 0.00619 0.00955 0.01571 0.00579 D35 -3.14041 0.00013 -0.00041 0.01333 0.01293 -3.12748 D36 0.00994 -0.00001 -0.00610 -0.00166 -0.00777 0.00217 D37 2.13916 -0.00009 0.00126 -0.00625 -0.00501 2.13414 D38 -2.11298 0.00002 -0.01671 0.00077 -0.01596 -2.12894 D39 3.13967 -0.00004 0.00062 -0.00549 -0.00482 3.13485 D40 -1.01430 -0.00012 0.00798 -0.01008 -0.00206 -1.01636 D41 1.01675 -0.00001 -0.00999 -0.00306 -0.01301 1.00374 D42 -0.00666 -0.00006 0.00408 -0.00587 -0.00180 -0.00846 D43 -2.08182 -0.00005 -0.00239 -0.00217 -0.00457 -2.08639 D44 2.06282 -0.00002 0.00822 -0.00466 0.00359 2.06641 D45 -2.08027 -0.00002 -0.00278 -0.00217 -0.00497 -2.08525 D46 2.12775 -0.00001 -0.00925 0.00153 -0.00774 2.12000 D47 -0.01079 0.00003 0.00136 -0.00096 0.00041 -0.01038 D48 2.06362 0.00004 0.00776 -0.00404 0.00372 2.06734 D49 -0.01154 0.00005 0.00128 -0.00034 0.00095 -0.01060 D50 -2.15008 0.00008 0.01190 -0.00282 0.00910 -2.14098 Item Value Threshold Converged? Maximum Force 0.012794 0.000450 NO RMS Force 0.002356 0.000300 NO Maximum Displacement 0.480310 0.001800 NO RMS Displacement 0.138973 0.001200 NO Predicted change in Energy=-3.770475D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.786393 -1.675314 2.328812 2 6 0 0.526434 -1.222810 2.576048 3 7 0 0.139059 -0.323387 1.686545 4 7 0 1.178532 -0.275279 0.882031 5 7 0 2.188992 -1.032346 1.266267 6 6 0 1.293171 0.639025 -0.264960 7 6 0 -0.402033 -0.126292 -1.925496 8 7 0 0.038496 0.770316 -0.938132 9 6 0 -0.860376 1.821461 -0.691451 10 6 0 -1.761319 0.349664 -2.403247 11 6 0 -2.056239 1.623151 -1.604812 12 8 0 0.236037 -1.092842 -2.281875 13 8 0 -0.655802 2.704042 0.112759 14 1 0 -0.088780 -1.576181 3.389871 15 1 0 1.596412 1.616146 0.117872 16 1 0 2.039224 0.189449 -0.921218 17 1 0 -1.715739 0.512670 -3.486025 18 1 0 -2.492708 -0.449531 -2.234791 19 1 0 -2.960880 1.553270 -0.989983 20 1 0 -2.168875 2.515590 -2.231215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.361390 0.000000 3 N 2.225741 1.322965 0.000000 4 N 2.103038 2.047618 1.315317 0.000000 5 N 1.305564 2.125065 2.209408 1.319780 0.000000 6 C 3.510995 3.482188 2.463043 1.471286 2.437341 7 C 5.028700 4.725283 3.657659 3.225305 4.209715 8 N 4.439501 4.069409 2.845211 2.388711 3.568416 9 C 5.324924 4.676257 3.354715 3.321040 4.612539 10 C 6.251335 5.700865 4.559697 4.452677 5.565990 11 C 6.412417 5.678845 4.409238 4.500241 5.772066 12 O 4.899113 4.868329 4.043491 3.401030 4.050556 13 O 5.482150 4.783893 3.503417 3.582305 4.835703 14 H 2.156838 1.079661 2.126670 3.096399 3.161281 15 H 3.969642 3.904760 2.889013 2.082319 2.946942 16 H 3.755524 4.063727 3.267117 2.051456 2.510041 17 H 7.131937 6.692380 5.558304 5.298828 6.341788 18 H 6.374930 5.732133 4.724298 4.819019 5.874981 19 H 6.631347 5.708289 4.505027 4.897220 6.188478 20 H 7.348583 6.659587 5.360522 5.355967 6.619006 6 7 8 9 10 6 C 0.000000 7 C 2.493353 0.000000 8 N 1.429897 1.404586 0.000000 9 C 2.493554 2.350891 1.404894 0.000000 10 C 3.739774 1.517379 2.358569 2.430665 0.000000 11 C 3.739285 2.428948 2.357903 1.517776 1.531746 12 O 2.860916 1.211758 2.305651 3.496389 2.466777 13 O 2.864517 3.497095 2.307751 1.211426 3.618778 14 H 4.491627 5.518463 4.924820 5.366239 6.329809 15 H 1.092374 3.347421 2.063414 2.594796 4.385702 16 H 1.090591 2.658572 2.083412 3.335256 4.082427 17 H 4.409622 2.137602 3.104107 3.202222 1.095927 18 H 4.404324 2.138006 3.094567 3.194341 1.096367 19 H 4.411173 3.200596 3.100316 2.138496 2.210188 20 H 4.401524 3.192920 3.096859 2.136553 2.210641 11 12 13 14 15 11 C 0.000000 12 O 3.617950 0.000000 13 O 2.465685 4.576677 0.000000 14 H 6.249278 5.701563 5.420451 0.000000 15 H 4.038509 3.866267 2.501202 4.872043 0.000000 16 H 4.392678 2.597525 3.828244 5.121654 1.819686 17 H 2.210898 2.799478 4.344747 7.368055 5.017577 18 H 2.209839 2.803947 4.339383 6.219730 5.150044 19 H 1.096026 4.346398 2.802446 6.101274 4.690438 20 H 1.096137 4.336698 2.796269 7.257134 4.528200 16 17 18 19 20 16 H 0.000000 17 H 4.558777 0.000000 18 H 4.761531 1.759288 0.000000 19 H 5.183221 2.977154 2.404152 0.000000 20 H 4.983485 2.406568 2.982755 1.758974 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.504936 -0.277777 -0.288271 2 6 0 -2.819623 0.512192 -1.159865 3 7 0 -1.577125 0.729314 -0.760750 4 7 0 -1.522979 0.022948 0.347481 5 7 0 -2.667208 -0.546635 0.676315 6 6 0 -0.353406 -0.026416 1.238741 7 6 0 1.426956 -1.225206 -0.030125 8 7 0 0.860811 -0.047000 0.483850 9 6 0 1.613155 1.106404 0.205701 10 6 0 2.703338 -0.841814 -0.755590 11 6 0 2.828679 0.676329 -0.595037 12 8 0 0.929739 -2.321230 0.110819 13 8 0 1.299829 2.216769 0.575119 14 1 0 -3.238008 0.895000 -2.078604 15 1 0 -0.371393 0.871371 1.860782 16 1 0 -0.466249 -0.945270 1.815251 17 1 0 3.538284 -1.398865 -0.315574 18 1 0 2.624248 -1.164512 -1.800401 19 1 0 2.831614 1.217367 -1.548212 20 1 0 3.730421 0.985724 -0.054065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5557987 0.5823178 0.4982276 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 799.2560995095 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 -3.504936 -0.277777 -0.288271 2 C 2 1.925 1.100 -2.819623 0.512192 -1.159865 3 N 3 1.830 1.100 -1.577125 0.729314 -0.760750 4 N 4 1.830 1.100 -1.522979 0.022948 0.347481 5 N 5 1.830 1.100 -2.667208 -0.546635 0.676315 6 C 6 1.925 1.100 -0.353406 -0.026416 1.238741 7 C 7 1.925 1.100 1.426956 -1.225206 -0.030125 8 N 8 1.830 1.100 0.860811 -0.047000 0.483850 9 C 9 1.925 1.100 1.613155 1.106404 0.205701 10 C 10 1.925 1.100 2.703338 -0.841814 -0.755590 11 C 11 1.925 1.100 2.828679 0.676329 -0.595037 12 O 12 1.750 1.100 0.929739 -2.321230 0.110819 13 O 13 1.750 1.100 1.299829 2.216769 0.575119 14 H 14 1.443 1.100 -3.238008 0.895000 -2.078604 15 H 15 1.443 1.100 -0.371393 0.871371 1.860782 16 H 16 1.443 1.100 -0.466249 -0.945270 1.815251 17 H 17 1.443 1.100 3.538284 -1.398865 -0.315574 18 H 18 1.443 1.100 2.624248 -1.164512 -1.800401 19 H 19 1.443 1.100 2.831614 1.217367 -1.548212 20 H 20 1.443 1.100 3.730421 0.985724 -0.054065 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=359812136. Error on total polarization charges = 0.00557 SCF Done: E(RB3LYP) = -657.061421411 A.U. after 13 cycles Convg = 0.9913D-08 -V/T = 2.0090 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.005182316 0.001008220 0.009694148 2 6 0.006113206 -0.006389570 0.003460899 3 7 -0.015960833 0.000489309 0.001274724 4 7 0.006656944 0.007468199 -0.001836452 5 7 0.008439608 -0.007794447 -0.010357709 6 6 -0.000176872 -0.000476197 0.004162292 7 6 -0.000006752 0.002254528 0.003525732 8 7 -0.002504373 0.000841618 -0.004115732 9 6 0.001828625 -0.002963514 -0.001054255 10 6 -0.001226408 -0.003503797 -0.003989240 11 6 -0.003166979 0.004355305 0.001255318 12 8 0.001258144 -0.002252574 -0.001570703 13 8 -0.000379113 0.002488538 0.001531872 14 1 0.000035872 0.001511615 -0.000034833 15 1 0.000548785 -0.000028209 -0.003681973 16 1 -0.000068381 0.003361426 -0.000221589 17 1 0.000121895 0.000299756 0.001736095 18 1 0.001427037 0.001408604 0.000311853 19 1 0.001642583 -0.000404553 -0.000695509 20 1 0.000599328 -0.001674255 0.000605063 ------------------------------------------------------------------- Cartesian Forces: Max 0.015960833 RMS 0.004089216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012241739 RMS 0.002197723 Search for a local minimum. Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.04D-03 DEPred=-3.77D-03 R= 1.07D+00 SS= 1.41D+00 RLast= 8.30D-01 DXNew= 2.4000D+00 2.4899D+00 Trust test= 1.07D+00 RLast= 8.30D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00383 0.00768 0.00915 0.00965 0.01107 Eigenvalues --- 0.01290 0.01500 0.01782 0.03198 0.03520 Eigenvalues --- 0.03910 0.03949 0.04177 0.05244 0.05578 Eigenvalues --- 0.05622 0.06946 0.08562 0.08651 0.08667 Eigenvalues --- 0.09871 0.10853 0.13028 0.16034 0.22358 Eigenvalues --- 0.22653 0.24118 0.24262 0.24857 0.24996 Eigenvalues --- 0.24998 0.25764 0.27087 0.29439 0.30387 Eigenvalues --- 0.31081 0.32047 0.32155 0.32161 0.32166 Eigenvalues --- 0.32168 0.33275 0.34280 0.36984 0.38826 Eigenvalues --- 0.45696 0.49275 0.50370 0.52998 0.70124 Eigenvalues --- 0.73887 0.82711 1.01115 1.01711 RFO step: Lambda=-2.06385563D-03 EMin= 3.82507877D-03 Quartic linear search produced a step of -0.13602. Iteration 1 RMS(Cart)= 0.03474685 RMS(Int)= 0.00114917 Iteration 2 RMS(Cart)= 0.00103131 RMS(Int)= 0.00060862 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00060861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57265 -0.00193 0.00326 -0.01488 -0.01084 2.56181 R2 2.46716 0.00884 -0.00286 0.01285 0.01014 2.47729 R3 2.50004 0.00636 -0.00086 0.00732 0.00683 2.50687 R4 2.04026 -0.00053 -0.00037 -0.00068 -0.00105 2.03922 R5 2.48559 0.01224 0.00920 0.00377 0.01236 2.49795 R6 2.49402 0.00799 0.01033 -0.00293 0.00670 2.50072 R7 2.78033 0.00405 0.00425 0.00162 0.00587 2.78620 R8 2.70211 0.00156 0.00012 0.00483 0.00496 2.70707 R9 2.06429 -0.00117 -0.00108 -0.00074 -0.00182 2.06247 R10 2.06092 -0.00130 -0.00071 -0.00180 -0.00251 2.05841 R11 2.65428 -0.00117 -0.00045 -0.00295 -0.00340 2.65089 R12 2.86743 0.00036 0.00056 -0.00005 0.00051 2.86794 R13 2.28989 0.00292 0.00060 0.00169 0.00229 2.29218 R14 2.65487 -0.00053 -0.00027 -0.00200 -0.00227 2.65260 R15 2.86818 0.00028 0.00058 -0.00021 0.00036 2.86854 R16 2.28926 0.00277 0.00046 0.00185 0.00231 2.29157 R17 2.89458 0.00217 0.00121 0.00724 0.00844 2.90302 R18 2.07100 -0.00166 -0.00114 -0.00252 -0.00366 2.06734 R19 2.07183 -0.00194 -0.00121 -0.00313 -0.00435 2.06749 R20 2.07119 -0.00173 -0.00118 -0.00266 -0.00384 2.06735 R21 2.07140 -0.00176 -0.00117 -0.00271 -0.00388 2.06752 A1 1.84367 0.00340 0.00127 -0.00289 -0.00199 1.84169 A2 1.95504 0.00225 0.00115 0.00774 0.00873 1.96378 A3 2.15972 -0.00020 -0.00106 0.00153 0.00050 2.16022 A4 2.16817 -0.00203 -0.00007 -0.00897 -0.00902 2.15915 A5 1.77696 -0.00187 0.00153 -0.00305 -0.00345 1.77351 A6 1.98888 -0.00060 -0.00605 0.00129 -0.00423 1.98465 A7 2.16656 0.00017 -0.00325 0.00169 0.00218 2.16873 A8 2.12208 0.00057 -0.00564 0.00842 0.00649 2.12857 A9 1.85808 -0.00294 0.00201 0.00297 0.00269 1.86077 A10 1.93446 0.00193 0.00070 0.01685 0.01745 1.95192 A11 1.87998 0.00190 0.00169 0.02101 0.02264 1.90262 A12 1.84029 0.00078 0.00222 0.00867 0.01098 1.85127 A13 1.90333 -0.00132 0.00022 -0.00791 -0.00811 1.89522 A14 1.93351 -0.00152 -0.00220 -0.01317 -0.01558 1.91793 A15 1.97113 -0.00150 -0.00249 -0.02307 -0.02587 1.94526 A16 1.87765 -0.00008 0.00037 -0.00091 -0.00056 1.87709 A17 2.15407 0.00078 -0.00017 0.00478 0.00458 2.15865 A18 2.25145 -0.00070 -0.00020 -0.00381 -0.00404 2.24741 A19 2.15021 -0.00093 -0.00045 -0.00288 -0.00332 2.14688 A20 2.15011 -0.00013 0.00035 -0.00109 -0.00074 2.14937 A21 1.98272 0.00106 0.00012 0.00384 0.00398 1.98669 A22 1.87621 -0.00018 0.00022 -0.00083 -0.00062 1.87560 A23 2.15750 0.00124 0.00000 0.00601 0.00601 2.16351 A24 2.24944 -0.00106 -0.00022 -0.00524 -0.00547 2.24397 A25 1.84330 -0.00038 -0.00042 -0.00083 -0.00124 1.84205 A26 1.89702 0.00031 0.00013 0.00081 0.00094 1.89796 A27 1.89713 -0.00004 -0.00030 -0.00107 -0.00137 1.89576 A28 1.98161 -0.00021 -0.00058 -0.00165 -0.00223 1.97938 A29 1.97960 0.00000 -0.00021 -0.00128 -0.00150 1.97809 A30 1.86291 0.00033 0.00134 0.00398 0.00533 1.86823 A31 1.84482 -0.00042 -0.00028 -0.00123 -0.00151 1.84331 A32 1.89767 0.00008 -0.00010 -0.00074 -0.00083 1.89683 A33 1.89492 0.00023 -0.00011 0.00073 0.00062 1.89554 A34 1.98048 0.00001 -0.00014 -0.00065 -0.00080 1.97968 A35 1.98100 -0.00023 -0.00076 -0.00232 -0.00307 1.97794 A36 1.86258 0.00034 0.00135 0.00417 0.00552 1.86811 D1 0.00757 -0.00088 -0.00179 -0.01664 -0.01826 -0.01070 D2 3.12600 -0.00016 -0.00079 -0.00313 -0.00387 3.12213 D3 -0.04135 0.00261 0.00051 0.06263 0.06326 0.02191 D4 0.02913 -0.00125 0.00222 -0.03641 -0.03434 -0.00521 D5 -3.08917 -0.00200 0.00123 -0.05016 -0.04887 -3.13804 D6 -0.05766 0.00308 -0.00156 0.07951 0.07766 0.02000 D7 -3.08630 0.00158 0.05163 -0.03418 0.01731 -3.06899 D8 0.06521 -0.00386 0.00059 -0.09360 -0.09283 -0.02762 D9 3.09706 -0.00244 -0.05031 0.01639 -0.03433 3.06274 D10 -0.67958 -0.00016 -0.01037 -0.01802 -0.02844 -0.70802 D11 1.40130 0.00052 -0.00862 -0.00496 -0.01343 1.38787 D12 -2.77279 0.00016 -0.00944 -0.01650 -0.02597 -2.79876 D13 2.58323 -0.00168 0.04675 -0.13954 -0.09289 2.49034 D14 -1.61908 -0.00100 0.04850 -0.12649 -0.07788 -1.69696 D15 0.49002 -0.00136 0.04768 -0.13802 -0.09042 0.39960 D16 -1.48390 0.00055 0.00148 0.01156 0.01306 -1.47084 D17 1.67775 0.00060 -0.00245 0.02054 0.01811 1.69586 D18 2.73251 -0.00211 -0.00116 -0.01939 -0.02038 2.71213 D19 -0.38902 -0.00206 -0.00510 -0.01041 -0.01534 -0.40436 D20 0.55269 0.00176 0.00328 0.02452 0.02762 0.58030 D21 -2.56884 0.00181 -0.00065 0.03350 0.03266 -2.53618 D22 -3.13463 0.00014 -0.00129 0.00981 0.00854 -3.12609 D23 -0.01136 0.00009 0.00230 0.00157 0.00388 -0.00748 D24 0.01259 -0.00013 -0.00306 -0.00149 -0.00458 0.00800 D25 3.13586 -0.00018 0.00053 -0.00973 -0.00924 3.12662 D26 0.01192 -0.00012 -0.00146 -0.00346 -0.00492 0.00699 D27 2.14401 -0.00042 -0.00232 -0.00546 -0.00777 2.13623 D28 -2.11785 0.00011 -0.00082 -0.00088 -0.00169 -2.11954 D29 -3.13572 0.00018 0.00043 0.00872 0.00912 -3.12660 D30 -1.00363 -0.00013 -0.00043 0.00671 0.00627 -0.99736 D31 1.01770 0.00041 0.00107 0.01130 0.01235 1.03005 D32 3.12906 -0.00009 0.00146 -0.00725 -0.00582 3.12324 D33 -0.00421 -0.00001 0.00184 -0.00085 0.00099 -0.00321 D34 0.00579 -0.00003 -0.00214 0.00102 -0.00112 0.00466 D35 -3.12748 0.00005 -0.00176 0.00742 0.00569 -3.12179 D36 0.00217 -0.00005 0.00106 -0.00312 -0.00206 0.00011 D37 2.13414 -0.00023 0.00068 -0.00500 -0.00432 2.12982 D38 -2.12894 0.00034 0.00217 -0.00006 0.00211 -2.12683 D39 3.13485 -0.00011 0.00066 -0.00989 -0.00921 3.12564 D40 -1.01636 -0.00030 0.00028 -0.01177 -0.01148 -1.02784 D41 1.00374 0.00027 0.00177 -0.00683 -0.00505 0.99870 D42 -0.00846 0.00010 0.00024 0.00395 0.00419 -0.00426 D43 -2.08639 0.00027 0.00062 0.00602 0.00664 -2.07975 D44 2.06641 -0.00001 -0.00049 0.00274 0.00226 2.06867 D45 -2.08525 0.00009 0.00068 0.00443 0.00510 -2.08015 D46 2.12000 0.00027 0.00105 0.00650 0.00755 2.12755 D47 -0.01038 -0.00002 -0.00006 0.00322 0.00317 -0.00722 D48 2.06734 -0.00019 -0.00051 0.00138 0.00087 2.06821 D49 -0.01060 -0.00001 -0.00013 0.00345 0.00332 -0.00727 D50 -2.14098 -0.00030 -0.00124 0.00018 -0.00106 -2.14204 Item Value Threshold Converged? Maximum Force 0.012242 0.000450 NO RMS Force 0.002198 0.000300 NO Maximum Displacement 0.141646 0.001800 NO RMS Displacement 0.034718 0.001200 NO Predicted change in Energy=-1.204990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.799693 -1.712155 2.323462 2 6 0 0.565299 -1.232438 2.613184 3 7 0 0.148285 -0.335819 1.728883 4 7 0 1.174922 -0.284229 0.897820 5 7 0 2.160495 -1.107301 1.217792 6 6 0 1.271484 0.641602 -0.245573 7 6 0 -0.406497 -0.124646 -1.920845 8 7 0 0.020818 0.773420 -0.931555 9 6 0 -0.875782 1.827720 -0.697214 10 6 0 -1.755945 0.355407 -2.422635 11 6 0 -2.060555 1.633123 -1.626014 12 8 0 0.236075 -1.090321 -2.275621 13 8 0 -0.680694 2.717621 0.103116 14 1 0 -0.017481 -1.550616 3.463832 15 1 0 1.574263 1.625152 0.117922 16 1 0 2.018423 0.216989 -0.915111 17 1 0 -1.690953 0.521281 -3.502019 18 1 0 -2.490589 -0.439664 -2.264076 19 1 0 -2.970697 1.563162 -1.023047 20 1 0 -2.160565 2.522512 -2.255301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.355654 0.000000 3 N 2.230465 1.326579 0.000000 4 N 2.112290 2.052612 1.321859 0.000000 5 N 1.310928 2.123070 2.214811 1.323324 0.000000 6 C 3.524077 3.490446 2.472934 1.474392 2.447537 7 C 5.040000 4.767495 3.697687 3.235927 4.172062 8 N 4.465156 4.109148 2.885236 2.407735 3.568616 9 C 5.367808 4.732865 3.408161 3.348111 4.636871 10 C 6.280351 5.767919 4.619414 4.474878 5.543530 11 C 6.456839 5.751291 4.473371 4.529270 5.780521 12 O 4.897259 4.901938 4.075908 3.406162 3.988435 13 O 5.541225 4.843130 3.557221 3.617453 4.893352 14 H 2.151432 1.079107 2.124443 3.099997 3.159874 15 H 4.006600 3.925578 2.911017 2.100821 3.003279 16 H 3.775949 4.081822 3.285380 2.061415 2.514598 17 H 7.149062 6.749956 5.610682 5.312313 6.305756 18 H 6.408686 5.809871 4.787292 4.843316 5.848225 19 H 6.684568 5.791443 4.572450 4.928360 6.203375 20 H 7.387904 6.725484 5.419831 5.380097 6.626423 6 7 8 9 10 6 C 0.000000 7 C 2.491845 0.000000 8 N 1.432520 1.402789 0.000000 9 C 2.494315 2.351433 1.403694 0.000000 10 C 3.739898 1.517648 2.356892 2.432996 0.000000 11 C 3.740484 2.431581 2.356582 1.517968 1.536213 12 O 2.862293 1.212967 2.307894 3.498936 2.465742 13 O 2.870965 3.500012 2.311402 1.212646 3.621552 14 H 4.497436 5.583858 4.972126 5.428088 6.426949 15 H 1.091410 3.337930 2.059136 2.590020 4.376867 16 H 1.089264 2.647348 2.073719 3.319391 4.066650 17 H 4.403971 2.137092 3.098552 3.199722 1.093988 18 H 4.404167 2.135529 3.091012 3.194322 1.094067 19 H 4.410197 3.198415 3.095356 2.136546 2.212044 20 H 4.399522 3.193128 3.093552 2.135659 2.210896 11 12 13 14 15 11 C 0.000000 12 O 3.621276 0.000000 13 O 2.463746 4.582496 0.000000 14 H 6.341678 5.763461 5.472852 0.000000 15 H 4.031536 3.859221 2.505701 4.879987 0.000000 16 H 4.375944 2.595537 3.817746 5.142419 1.802043 17 H 2.211830 2.795487 4.340684 7.457637 4.998414 18 H 2.210995 2.803245 4.341402 6.337145 5.143968 19 H 1.093994 4.346642 2.800917 6.208798 4.686397 20 H 1.094083 4.335534 2.791096 7.341094 4.515129 16 17 18 19 20 16 H 0.000000 17 H 4.532567 0.000000 18 H 4.752062 1.759357 0.000000 19 H 5.168670 2.978014 2.404572 0.000000 20 H 4.957368 2.404115 2.980517 1.759294 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.525770 -0.285676 -0.269879 2 6 0 -2.872412 0.542468 -1.121406 3 7 0 -1.615798 0.758906 -0.755500 4 7 0 -1.532755 0.038989 0.350002 5 7 0 -2.648051 -0.607387 0.649166 6 6 0 -0.346835 -0.004623 1.224945 7 6 0 1.420283 -1.226062 -0.037859 8 7 0 0.870648 -0.039936 0.470889 9 6 0 1.638041 1.103340 0.198158 10 6 0 2.709312 -0.863563 -0.752180 11 6 0 2.853528 0.657711 -0.594453 12 8 0 0.913638 -2.318575 0.107110 13 8 0 1.344840 2.220193 0.568541 14 1 0 -3.321590 0.971441 -2.003842 15 1 0 -0.338683 0.884835 1.857380 16 1 0 -0.442390 -0.913774 1.817237 17 1 0 3.531503 -1.427159 -0.301437 18 1 0 2.633377 -1.185901 -1.794923 19 1 0 2.866402 1.194539 -1.547592 20 1 0 3.754145 0.953170 -0.048001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589277 0.5764957 0.4914472 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 797.1453571969 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 -3.525770 -0.285676 -0.269879 2 C 2 1.925 1.100 -2.872412 0.542468 -1.121406 3 N 3 1.830 1.100 -1.615798 0.758906 -0.755500 4 N 4 1.830 1.100 -1.532755 0.038989 0.350002 5 N 5 1.830 1.100 -2.648051 -0.607387 0.649166 6 C 6 1.925 1.100 -0.346835 -0.004623 1.224945 7 C 7 1.925 1.100 1.420283 -1.226062 -0.037859 8 N 8 1.830 1.100 0.870648 -0.039936 0.470889 9 C 9 1.925 1.100 1.638041 1.103340 0.198158 10 C 10 1.925 1.100 2.709312 -0.863563 -0.752180 11 C 11 1.925 1.100 2.853528 0.657711 -0.594453 12 O 12 1.750 1.100 0.913638 -2.318575 0.107110 13 O 13 1.750 1.100 1.344840 2.220193 0.568541 14 H 14 1.443 1.100 -3.321590 0.971441 -2.003842 15 H 15 1.443 1.100 -0.338683 0.884835 1.857380 16 H 16 1.443 1.100 -0.442390 -0.913774 1.817237 17 H 17 1.443 1.100 3.531503 -1.427159 -0.301437 18 H 18 1.443 1.100 2.633377 -1.185901 -1.794923 19 H 19 1.443 1.100 2.866402 1.194539 -1.547592 20 H 20 1.443 1.100 3.754145 0.953170 -0.048001 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=359793332. Error on total polarization charges = 0.00558 SCF Done: E(RB3LYP) = -657.062384704 A.U. after 11 cycles Convg = 0.5725D-08 -V/T = 2.0091 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.004427057 -0.001083439 -0.000381481 2 6 0.000818543 -0.002939714 0.002378478 3 7 -0.006665146 0.005806882 0.004550302 4 7 -0.000043614 -0.001761500 -0.004664021 5 7 0.010981388 0.001317461 -0.002900008 6 6 0.000067219 -0.001187521 0.000292214 7 6 -0.000227273 0.001644016 0.000324896 8 7 -0.000675261 -0.000735034 0.000304932 9 6 0.000410451 -0.000731370 -0.001268259 10 6 -0.000940234 -0.001257240 -0.001153022 11 6 -0.001329656 0.001255301 0.000193096 12 8 0.000579426 -0.000774873 0.000094205 13 8 0.000204959 0.000272190 0.000756138 14 1 -0.000484485 0.000437015 -0.000130342 15 1 -0.000185488 -0.000683051 0.000160804 16 1 0.000855777 0.000642439 0.000745043 17 1 0.000115813 0.000206358 0.000599731 18 1 0.000254687 0.000462688 0.000174227 19 1 0.000443860 -0.000330813 -0.000223290 20 1 0.000246092 -0.000559794 0.000146356 ------------------------------------------------------------------- Cartesian Forces: Max 0.010981388 RMS 0.002276864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007070786 RMS 0.001291116 Search for a local minimum. Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.63D-04 DEPred=-1.20D-03 R= 7.99D-01 SS= 1.41D+00 RLast= 2.36D-01 DXNew= 4.0363D+00 7.0801D-01 Trust test= 7.99D-01 RLast= 2.36D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00383 0.00716 0.00916 0.00975 0.01113 Eigenvalues --- 0.01292 0.01516 0.01784 0.03201 0.03500 Eigenvalues --- 0.03933 0.03980 0.05258 0.05409 0.05564 Eigenvalues --- 0.06568 0.06891 0.08539 0.08588 0.08640 Eigenvalues --- 0.10250 0.10839 0.13176 0.15978 0.22331 Eigenvalues --- 0.22667 0.24094 0.24255 0.24939 0.24993 Eigenvalues --- 0.24993 0.25991 0.27177 0.29440 0.30381 Eigenvalues --- 0.30757 0.32048 0.32090 0.32159 0.32162 Eigenvalues --- 0.32167 0.33418 0.34400 0.36528 0.40382 Eigenvalues --- 0.42988 0.48421 0.49287 0.51572 0.65015 Eigenvalues --- 0.73063 0.82210 1.01115 1.01257 RFO step: Lambda=-7.93371726D-04 EMin= 3.82661663D-03 Quartic linear search produced a step of -0.13898. Iteration 1 RMS(Cart)= 0.02484907 RMS(Int)= 0.00076809 Iteration 2 RMS(Cart)= 0.00078115 RMS(Int)= 0.00002884 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00002883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56181 0.00111 0.00151 -0.00065 0.00084 2.56266 R2 2.47729 0.00360 -0.00141 0.00903 0.00763 2.48493 R3 2.50687 0.00190 -0.00095 0.00582 0.00485 2.51172 R4 2.03922 0.00004 0.00015 -0.00033 -0.00018 2.03903 R5 2.49795 0.00707 -0.00172 0.01836 0.01665 2.51460 R6 2.50072 0.00404 -0.00093 0.01060 0.00969 2.51041 R7 2.78620 -0.00198 -0.00082 -0.00104 -0.00185 2.78434 R8 2.70707 0.00074 -0.00069 0.00339 0.00270 2.70977 R9 2.06247 -0.00062 0.00025 -0.00263 -0.00238 2.06009 R10 2.05841 -0.00012 0.00035 -0.00153 -0.00118 2.05723 R11 2.65089 -0.00046 0.00047 -0.00181 -0.00134 2.64955 R12 2.86794 0.00049 -0.00007 0.00197 0.00190 2.86984 R13 2.29218 0.00090 -0.00032 0.00163 0.00131 2.29349 R14 2.65260 -0.00039 0.00032 -0.00130 -0.00098 2.65161 R15 2.86854 0.00050 -0.00005 0.00189 0.00184 2.87039 R16 2.29157 0.00073 -0.00032 0.00144 0.00112 2.29269 R17 2.90302 0.00034 -0.00117 0.00378 0.00260 2.90563 R18 2.06734 -0.00055 0.00051 -0.00294 -0.00244 2.06490 R19 2.06749 -0.00049 0.00060 -0.00313 -0.00253 2.06496 R20 2.06735 -0.00048 0.00053 -0.00283 -0.00230 2.06505 R21 2.06752 -0.00055 0.00054 -0.00310 -0.00256 2.06496 A1 1.84169 0.00439 0.00028 0.01445 0.01477 1.85645 A2 1.96378 0.00001 -0.00121 -0.00061 -0.00182 1.96196 A3 2.16022 0.00068 -0.00007 0.00553 0.00545 2.16567 A4 2.15915 -0.00070 0.00125 -0.00484 -0.00360 2.15556 A5 1.77351 -0.00218 0.00048 -0.00667 -0.00616 1.76736 A6 1.98465 0.00291 0.00059 0.00926 0.00989 1.99454 A7 2.16873 -0.00156 -0.00030 -0.00545 -0.00579 2.16295 A8 2.12857 -0.00138 -0.00090 -0.00450 -0.00544 2.12313 A9 1.86077 -0.00508 -0.00037 -0.01603 -0.01632 1.84446 A10 1.95192 -0.00092 -0.00243 0.00122 -0.00119 1.95072 A11 1.90262 -0.00021 -0.00315 0.00516 0.00202 1.90464 A12 1.85127 0.00014 -0.00153 0.00364 0.00210 1.85337 A13 1.89522 0.00068 0.00113 0.00113 0.00232 1.89754 A14 1.91793 0.00069 0.00217 0.00111 0.00330 1.92123 A15 1.94526 -0.00042 0.00360 -0.01243 -0.00878 1.93648 A16 1.87709 0.00046 0.00008 0.00193 0.00200 1.87909 A17 2.15865 -0.00057 -0.00064 -0.00139 -0.00202 2.15663 A18 2.24741 0.00011 0.00056 -0.00052 0.00004 2.24745 A19 2.14688 -0.00001 0.00046 -0.00057 -0.00011 2.14677 A20 2.14937 0.00026 0.00010 0.00116 0.00126 2.15062 A21 1.98669 -0.00024 -0.00055 -0.00061 -0.00116 1.98553 A22 1.87560 0.00039 0.00009 0.00167 0.00173 1.87733 A23 2.16351 -0.00049 -0.00083 -0.00052 -0.00141 2.16210 A24 2.24397 0.00011 0.00076 -0.00092 -0.00021 2.24376 A25 1.84205 -0.00034 0.00017 -0.00162 -0.00145 1.84060 A26 1.89796 0.00013 -0.00013 0.00109 0.00095 1.89891 A27 1.89576 0.00019 0.00019 0.00007 0.00026 1.89602 A28 1.97938 -0.00004 0.00031 -0.00212 -0.00181 1.97757 A29 1.97809 -0.00007 0.00021 -0.00187 -0.00166 1.97644 A30 1.86823 0.00015 -0.00074 0.00449 0.00375 1.87198 A31 1.84331 -0.00026 0.00021 -0.00137 -0.00115 1.84216 A32 1.89683 0.00016 0.00012 0.00047 0.00057 1.89741 A33 1.89554 0.00010 -0.00009 0.00052 0.00043 1.89597 A34 1.97968 -0.00014 0.00011 -0.00236 -0.00225 1.97743 A35 1.97794 -0.00002 0.00043 -0.00192 -0.00150 1.97644 A36 1.86811 0.00017 -0.00077 0.00470 0.00393 1.87204 D1 -0.01070 0.00056 0.00254 0.00431 0.00692 -0.00377 D2 3.12213 0.00065 0.00054 0.01451 0.01509 3.13723 D3 0.02191 -0.00161 -0.00879 -0.01088 -0.01968 0.00223 D4 -0.00521 0.00068 0.00477 0.00396 0.00871 0.00350 D5 -3.13804 0.00058 0.00679 -0.00630 0.00054 -3.13750 D6 0.02000 -0.00171 -0.01079 -0.01116 -0.02208 -0.00207 D7 -3.06899 -0.00100 -0.00241 0.00378 0.00133 -3.06766 D8 -0.02762 0.00223 0.01290 0.01465 0.02751 -0.00010 D9 3.06274 0.00153 0.00477 0.00005 0.00468 3.06742 D10 -0.70802 -0.00080 0.00395 -0.07753 -0.07354 -0.78156 D11 1.38787 -0.00067 0.00187 -0.07193 -0.07006 1.31781 D12 -2.79876 -0.00120 0.00361 -0.08184 -0.07820 -2.87696 D13 2.49034 -0.00015 0.01291 -0.06180 -0.04891 2.44143 D14 -1.69696 -0.00002 0.01082 -0.05621 -0.04543 -1.74239 D15 0.39960 -0.00055 0.01257 -0.06612 -0.05357 0.34602 D16 -1.47084 -0.00014 -0.00182 0.00077 -0.00105 -1.47189 D17 1.69586 -0.00014 -0.00252 0.00231 -0.00021 1.69564 D18 2.71213 0.00024 0.00283 -0.00715 -0.00435 2.70778 D19 -0.40436 0.00025 0.00213 -0.00562 -0.00351 -0.40787 D20 0.58030 -0.00010 -0.00384 0.00676 0.00295 0.58325 D21 -2.53618 -0.00010 -0.00454 0.00829 0.00378 -2.53240 D22 -3.12609 -0.00011 -0.00119 -0.00177 -0.00295 -3.12905 D23 -0.00748 -0.00010 -0.00054 -0.00315 -0.00368 -0.01117 D24 0.00800 0.00006 0.00064 0.00018 0.00082 0.00882 D25 3.12662 0.00006 0.00128 -0.00120 0.00009 3.12670 D26 0.00699 0.00007 0.00068 -0.00144 -0.00076 0.00623 D27 2.13623 -0.00011 0.00108 -0.00431 -0.00323 2.13300 D28 -2.11954 0.00024 0.00023 0.00166 0.00189 -2.11765 D29 -3.12660 -0.00010 -0.00127 -0.00352 -0.00478 -3.13139 D30 -0.99736 -0.00028 -0.00087 -0.00638 -0.00725 -1.00461 D31 1.03005 0.00007 -0.00172 -0.00042 -0.00213 1.02792 D32 3.12324 0.00009 0.00081 0.00503 0.00584 3.12908 D33 -0.00321 -0.00010 -0.00014 -0.01012 -0.01026 -0.01347 D34 0.00466 0.00010 0.00016 0.00644 0.00660 0.01126 D35 -3.12179 -0.00010 -0.00079 -0.00872 -0.00951 -3.13129 D36 0.00011 -0.00005 0.00029 -0.00688 -0.00660 -0.00649 D37 2.12982 -0.00027 0.00060 -0.01021 -0.00961 2.12021 D38 -2.12683 0.00007 -0.00029 -0.00411 -0.00440 -2.13124 D39 3.12564 0.00015 0.00128 0.00921 0.01049 3.13613 D40 -1.02784 -0.00008 0.00160 0.00587 0.00747 -1.02037 D41 0.99870 0.00027 0.00070 0.01198 0.01268 1.01138 D42 -0.00426 -0.00001 -0.00058 0.00501 0.00442 0.00016 D43 -2.07975 0.00004 -0.00092 0.00665 0.00572 -2.07403 D44 2.06867 -0.00006 -0.00031 0.00370 0.00338 2.07205 D45 -2.08015 0.00008 -0.00071 0.00591 0.00520 -2.07494 D46 2.12755 0.00013 -0.00105 0.00755 0.00650 2.13405 D47 -0.00722 0.00002 -0.00044 0.00460 0.00416 -0.00305 D48 2.06821 -0.00004 -0.00012 0.00301 0.00289 2.07110 D49 -0.00727 0.00002 -0.00046 0.00465 0.00419 -0.00309 D50 -2.14204 -0.00009 0.00015 0.00170 0.00185 -2.14019 Item Value Threshold Converged? Maximum Force 0.007071 0.000450 NO RMS Force 0.001291 0.000300 NO Maximum Displacement 0.089621 0.001800 NO RMS Displacement 0.024887 0.001200 NO Predicted change in Energy=-4.349448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.769909 -1.751439 2.288853 2 6 0 0.571166 -1.217254 2.630423 3 7 0 0.166657 -0.288394 1.770062 4 7 0 1.169500 -0.289934 0.895425 5 7 0 2.139843 -1.151963 1.178486 6 6 0 1.270330 0.641493 -0.241772 7 6 0 -0.399536 -0.118708 -1.928703 8 7 0 0.020930 0.774218 -0.932849 9 6 0 -0.879762 1.824212 -0.697980 10 6 0 -1.751112 0.356224 -2.432675 11 6 0 -2.065255 1.627619 -1.627036 12 8 0 0.248920 -1.080953 -2.284454 13 8 0 -0.694397 2.705061 0.115468 14 1 0 0.004806 -1.509804 3.501006 15 1 0 1.572925 1.622282 0.125545 16 1 0 2.023941 0.226012 -0.908538 17 1 0 -1.683634 0.532097 -3.509014 18 1 0 -2.481055 -0.442454 -2.279849 19 1 0 -2.972964 1.544132 -1.024327 20 1 0 -2.171212 2.518354 -2.251073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.356100 0.000000 3 N 2.231605 1.329147 0.000000 4 N 2.106686 2.056245 1.330671 0.000000 5 N 1.314967 2.138488 2.233647 1.328452 0.000000 6 C 3.518489 3.491887 2.475936 1.473411 2.447380 7 C 5.015983 4.789019 3.745695 3.235258 4.143753 8 N 4.451655 4.118936 2.907939 2.407118 3.557766 9 C 5.359776 4.736451 3.413110 3.347839 4.636460 10 C 6.255610 5.788244 4.664372 4.474790 5.518572 11 C 6.438998 5.759338 4.493641 4.528075 5.768872 12 O 4.866014 4.927315 4.132071 3.403647 3.946211 13 O 5.536858 4.828167 3.527019 3.612816 4.903015 14 H 2.154829 1.079010 2.124666 3.103811 3.174985 15 H 4.012567 3.916746 2.886643 2.100485 3.021013 16 H 3.768044 4.088743 3.299851 2.061687 2.503581 17 H 7.124378 6.770306 5.653797 5.311798 6.279148 18 H 6.376298 5.833279 4.841063 4.840680 5.815169 19 H 6.658287 5.791658 4.585191 4.920290 6.185637 20 H 7.373906 6.730855 5.432586 5.380268 6.619539 6 7 8 9 10 6 C 0.000000 7 C 2.492408 0.000000 8 N 1.433947 1.402082 0.000000 9 C 2.495966 2.349518 1.403174 0.000000 10 C 3.743066 1.518652 2.358883 2.433805 0.000000 11 C 3.743999 2.432134 2.358465 1.518943 1.537591 12 O 2.860533 1.213660 2.306615 3.497257 2.467301 13 O 2.871600 3.498464 2.310588 1.213241 3.623081 14 H 4.498668 5.619643 4.987593 5.434115 6.463272 15 H 1.090153 3.337901 2.061092 2.595119 4.381394 16 H 1.088637 2.651945 2.076818 3.321155 4.073202 17 H 4.405990 2.137718 3.098514 3.196511 1.092699 18 H 4.404724 2.135612 3.091057 3.194405 1.092730 19 H 4.408253 3.194599 3.092659 2.136923 2.210768 20 H 4.405010 3.193251 3.095999 2.135831 2.210038 11 12 13 14 15 11 C 0.000000 12 O 3.622702 0.000000 13 O 2.465046 4.580761 0.000000 14 H 6.358097 5.806466 5.451223 0.000000 15 H 4.038307 3.855978 2.512621 4.864432 0.000000 16 H 4.382039 2.598462 3.818853 5.151120 1.795081 17 H 2.210802 2.799329 4.340188 7.494036 5.000370 18 H 2.210036 2.803653 4.340108 6.382557 5.146243 19 H 1.092779 4.342756 2.799778 6.218704 4.689714 20 H 1.092729 4.337414 2.795775 7.351702 4.524359 16 17 18 19 20 16 H 0.000000 17 H 4.538973 0.000000 18 H 4.756294 1.759681 0.000000 19 H 5.169131 2.976619 2.401007 0.000000 20 H 4.965536 2.401117 2.977115 1.759779 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.504625 -0.321677 -0.296703 2 6 0 -2.885787 0.582839 -1.095389 3 7 0 -1.637864 0.829214 -0.709879 4 7 0 -1.531241 0.032185 0.350339 5 7 0 -2.628249 -0.666444 0.621032 6 6 0 -0.347212 -0.017801 1.225849 7 6 0 1.422905 -1.225634 -0.046912 8 7 0 0.871615 -0.045056 0.470917 9 6 0 1.638484 1.100105 0.207446 10 6 0 2.710522 -0.857522 -0.763039 11 6 0 2.851329 0.664534 -0.596589 12 8 0 0.915439 -2.319576 0.089983 13 8 0 1.338252 2.215338 0.579020 14 1 0 -3.349090 1.052409 -1.949272 15 1 0 -0.340938 0.862545 1.868800 16 1 0 -0.442921 -0.928802 1.814108 17 1 0 3.534663 -1.419304 -0.316739 18 1 0 2.631716 -1.171701 -1.806658 19 1 0 2.854688 1.204733 -1.546505 20 1 0 3.753451 0.957335 -0.053909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5512297 0.5786851 0.4907288 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.5610838704 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 -3.504625 -0.321677 -0.296703 2 C 2 1.925 1.100 -2.885787 0.582839 -1.095389 3 N 3 1.830 1.100 -1.637864 0.829214 -0.709879 4 N 4 1.830 1.100 -1.531241 0.032185 0.350339 5 N 5 1.830 1.100 -2.628249 -0.666444 0.621032 6 C 6 1.925 1.100 -0.347212 -0.017801 1.225849 7 C 7 1.925 1.100 1.422905 -1.225634 -0.046912 8 N 8 1.830 1.100 0.871615 -0.045056 0.470917 9 C 9 1.925 1.100 1.638484 1.100105 0.207446 10 C 10 1.925 1.100 2.710522 -0.857522 -0.763039 11 C 11 1.925 1.100 2.851329 0.664534 -0.596589 12 O 12 1.750 1.100 0.915439 -2.319576 0.089983 13 O 13 1.750 1.100 1.338252 2.215338 0.579020 14 H 14 1.443 1.100 -3.349090 1.052409 -1.949272 15 H 15 1.443 1.100 -0.340938 0.862545 1.868800 16 H 16 1.443 1.100 -0.442921 -0.928802 1.814108 17 H 17 1.443 1.100 3.534663 -1.419304 -0.316739 18 H 18 1.443 1.100 2.631716 -1.171701 -1.806658 19 H 19 1.443 1.100 2.854688 1.204733 -1.546505 20 H 20 1.443 1.100 3.753451 0.957335 -0.053909 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=359786233. Error on total polarization charges = 0.00558 SCF Done: E(RB3LYP) = -657.062826513 A.U. after 11 cycles Convg = 0.3295D-08 -V/T = 2.0091 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000472250 -0.002001034 0.001281782 2 6 0.002730907 -0.000249104 -0.002281084 3 7 0.001449483 0.001550725 -0.000342779 4 7 -0.000407030 0.002068115 -0.002777841 5 7 -0.003158897 0.000246929 0.002689339 6 6 -0.000606540 -0.001026725 0.000721324 7 6 0.000261531 0.000345537 0.000123487 8 7 -0.000512542 -0.000094774 -0.000590657 9 6 -0.000434171 -0.000962622 0.001087933 10 6 0.000074229 -0.000088064 0.000181679 11 6 0.000419719 0.000257249 -0.000364019 12 8 -0.000054183 -0.000159280 -0.000030385 13 8 0.000215978 0.000385362 -0.000503838 14 1 -0.000094886 -0.000218223 -0.000071227 15 1 -0.000607080 0.000205506 0.000637839 16 1 0.000537457 -0.000226891 0.000343913 17 1 0.000113818 0.000087337 -0.000212593 18 1 -0.000224052 -0.000206551 0.000071449 19 1 -0.000083848 -0.000079919 0.000268999 20 1 -0.000092145 0.000166428 -0.000233321 ------------------------------------------------------------------- Cartesian Forces: Max 0.003158897 RMS 0.001002414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002925452 RMS 0.000654262 Search for a local minimum. Step number 7 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -4.42D-04 DEPred=-4.35D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 1.68D-01 DXNew= 4.0363D+00 5.0452D-01 Trust test= 1.02D+00 RLast= 1.68D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.00419 0.00917 0.00987 0.01127 Eigenvalues --- 0.01288 0.01657 0.01784 0.03204 0.03545 Eigenvalues --- 0.03948 0.04001 0.05273 0.05375 0.05566 Eigenvalues --- 0.06458 0.07014 0.08517 0.08564 0.08618 Eigenvalues --- 0.10364 0.10824 0.13180 0.15942 0.22359 Eigenvalues --- 0.22674 0.23984 0.24216 0.24894 0.24990 Eigenvalues --- 0.25005 0.26244 0.27029 0.29439 0.30406 Eigenvalues --- 0.31735 0.32055 0.32159 0.32162 0.32167 Eigenvalues --- 0.32290 0.33523 0.34592 0.37441 0.40105 Eigenvalues --- 0.46321 0.49282 0.50251 0.56149 0.68582 Eigenvalues --- 0.75124 0.85331 1.01111 1.01274 RFO step: Lambda=-4.23907723D-04 EMin= 3.83744457D-03 Quartic linear search produced a step of 0.04453. Iteration 1 RMS(Cart)= 0.03771430 RMS(Int)= 0.00175268 Iteration 2 RMS(Cart)= 0.00181533 RMS(Int)= 0.00005508 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00005503 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56266 -0.00159 0.00004 -0.00730 -0.00731 2.55535 R2 2.48493 -0.00074 0.00034 0.00587 0.00620 2.49112 R3 2.51172 0.00108 0.00022 0.00438 0.00458 2.51630 R4 2.03903 0.00006 -0.00001 0.00043 0.00042 2.03945 R5 2.51460 -0.00225 0.00074 0.00358 0.00436 2.51896 R6 2.51041 0.00017 0.00043 0.00230 0.00277 2.51318 R7 2.78434 -0.00208 -0.00008 -0.00787 -0.00795 2.77640 R8 2.70977 0.00031 0.00012 0.00362 0.00374 2.71350 R9 2.06009 0.00023 -0.00011 0.00005 -0.00005 2.06004 R10 2.05723 0.00025 -0.00005 0.00041 0.00035 2.05758 R11 2.64955 -0.00020 -0.00006 -0.00208 -0.00214 2.64741 R12 2.86984 -0.00005 0.00008 0.00069 0.00076 2.87060 R13 2.29349 0.00011 0.00006 0.00083 0.00089 2.29437 R14 2.65161 -0.00018 -0.00004 -0.00172 -0.00174 2.64987 R15 2.87039 -0.00002 0.00008 0.00072 0.00082 2.87121 R16 2.29269 -0.00002 0.00005 0.00068 0.00073 2.29343 R17 2.90563 0.00005 0.00012 0.00295 0.00306 2.90868 R18 2.06490 0.00023 -0.00011 -0.00033 -0.00044 2.06446 R19 2.06496 0.00030 -0.00011 -0.00029 -0.00040 2.06456 R20 2.06505 0.00022 -0.00010 -0.00033 -0.00044 2.06462 R21 2.06496 0.00028 -0.00011 -0.00028 -0.00039 2.06457 A1 1.85645 -0.00293 0.00066 -0.00397 -0.00334 1.85311 A2 1.96196 0.00187 -0.00008 0.00802 0.00792 1.96988 A3 2.16567 -0.00099 0.00024 -0.00031 -0.00007 2.16560 A4 2.15556 -0.00088 -0.00016 -0.00770 -0.00786 2.14770 A5 1.76736 -0.00021 -0.00027 -0.00549 -0.00567 1.76169 A6 1.99454 -0.00165 0.00044 0.00030 0.00058 1.99512 A7 2.16295 0.00015 -0.00026 -0.00291 -0.00349 2.15945 A8 2.12313 0.00150 -0.00024 0.00555 0.00498 2.12811 A9 1.84446 0.00292 -0.00073 0.00115 0.00050 1.84496 A10 1.95072 0.00006 -0.00005 0.00136 0.00131 1.95203 A11 1.90464 -0.00028 0.00009 0.00293 0.00301 1.90765 A12 1.85337 -0.00038 0.00009 -0.00153 -0.00144 1.85193 A13 1.89754 0.00014 0.00010 0.00123 0.00133 1.89887 A14 1.92123 0.00022 0.00015 0.00177 0.00192 1.92315 A15 1.93648 0.00024 -0.00039 -0.00591 -0.00630 1.93018 A16 1.87909 0.00000 0.00009 0.00103 0.00111 1.88021 A17 2.15663 0.00011 -0.00009 0.00053 0.00044 2.15708 A18 2.24745 -0.00011 0.00000 -0.00157 -0.00156 2.24589 A19 2.14677 -0.00017 -0.00001 -0.00108 -0.00110 2.14567 A20 2.15062 0.00005 0.00006 0.00062 0.00066 2.15128 A21 1.98553 0.00012 -0.00005 0.00039 0.00036 1.98589 A22 1.87733 -0.00005 0.00008 0.00079 0.00081 1.87814 A23 2.16210 0.00013 -0.00006 0.00107 0.00088 2.16298 A24 2.24376 -0.00008 -0.00001 -0.00184 -0.00198 2.24178 A25 1.84060 -0.00005 -0.00006 -0.00120 -0.00128 1.83932 A26 1.89891 -0.00005 0.00004 -0.00063 -0.00058 1.89833 A27 1.89602 0.00007 0.00001 0.00116 0.00117 1.89719 A28 1.97757 -0.00002 -0.00008 -0.00211 -0.00219 1.97537 A29 1.97644 0.00002 -0.00007 -0.00061 -0.00068 1.97575 A30 1.87198 0.00004 0.00017 0.00338 0.00354 1.87553 A31 1.84216 -0.00001 -0.00005 -0.00095 -0.00098 1.84117 A32 1.89741 -0.00014 0.00003 -0.00192 -0.00190 1.89550 A33 1.89597 0.00013 0.00002 0.00230 0.00231 1.89828 A34 1.97743 0.00007 -0.00010 -0.00148 -0.00159 1.97584 A35 1.97644 -0.00009 -0.00007 -0.00141 -0.00147 1.97497 A36 1.87204 0.00004 0.00017 0.00345 0.00363 1.87566 D1 -0.00377 0.00002 0.00031 -0.00101 -0.00072 -0.00449 D2 3.13723 -0.00007 0.00067 0.00239 0.00307 3.14030 D3 0.00223 -0.00029 -0.00088 0.00369 0.00284 0.00507 D4 0.00350 0.00026 0.00039 -0.00211 -0.00170 0.00180 D5 -3.13750 0.00035 0.00002 -0.00548 -0.00545 3.14023 D6 -0.00207 -0.00045 -0.00098 0.00468 0.00368 0.00161 D7 -3.06766 -0.00058 0.00006 -0.03902 -0.03885 -3.10652 D8 -0.00010 0.00049 0.00123 -0.00549 -0.00428 -0.00438 D9 3.06742 0.00055 0.00021 0.03670 0.03700 3.10442 D10 -0.78156 -0.00048 -0.00327 -0.07347 -0.07674 -0.85830 D11 1.31781 -0.00046 -0.00312 -0.06912 -0.07223 1.24558 D12 -2.87696 -0.00054 -0.00348 -0.07543 -0.07891 -2.95587 D13 2.44143 -0.00048 -0.00218 -0.12001 -0.12220 2.31923 D14 -1.74239 -0.00046 -0.00202 -0.11566 -0.11769 -1.86008 D15 0.34602 -0.00054 -0.00239 -0.12197 -0.12436 0.22166 D16 -1.47189 0.00011 -0.00005 0.01087 0.01082 -1.46107 D17 1.69564 0.00012 -0.00001 0.01446 0.01446 1.71010 D18 2.70778 0.00033 -0.00019 0.00554 0.00535 2.71313 D19 -0.40787 0.00034 -0.00016 0.00914 0.00898 -0.39889 D20 0.58325 -0.00020 0.00013 0.01095 0.01108 0.59433 D21 -2.53240 -0.00019 0.00017 0.01455 0.01472 -2.51768 D22 -3.12905 0.00004 -0.00013 0.00623 0.00610 -3.12295 D23 -0.01117 0.00003 -0.00016 0.00295 0.00278 -0.00838 D24 0.00882 0.00008 0.00004 0.00539 0.00543 0.01426 D25 3.12670 0.00007 0.00000 0.00211 0.00212 3.12882 D26 0.00623 0.00007 -0.00003 0.00249 0.00246 0.00869 D27 2.13300 -0.00001 -0.00014 -0.00104 -0.00118 2.13182 D28 -2.11765 0.00005 0.00008 0.00328 0.00336 -2.11429 D29 -3.13139 0.00003 -0.00021 0.00338 0.00316 -3.12822 D30 -1.00461 -0.00005 -0.00032 -0.00015 -0.00047 -1.00509 D31 1.02792 0.00000 -0.00009 0.00416 0.00407 1.03199 D32 3.12908 -0.00014 0.00026 -0.01053 -0.01028 3.11881 D33 -0.01347 0.00025 -0.00046 0.01495 0.01451 0.00104 D34 0.01126 -0.00012 0.00029 -0.00721 -0.00692 0.00434 D35 -3.13129 0.00026 -0.00042 0.01826 0.01787 -3.11342 D36 -0.00649 0.00016 -0.00029 0.00826 0.00797 0.00148 D37 2.12021 0.00016 -0.00043 0.00493 0.00450 2.12471 D38 -2.13124 0.00020 -0.00020 0.00924 0.00903 -2.12220 D39 3.13613 -0.00025 0.00047 -0.01879 -0.01830 3.11783 D40 -1.02037 -0.00025 0.00033 -0.02211 -0.02176 -1.04213 D41 1.01138 -0.00021 0.00056 -0.01781 -0.01723 0.99415 D42 0.00016 -0.00014 0.00020 -0.00645 -0.00624 -0.00609 D43 -2.07403 0.00000 0.00025 -0.00267 -0.00241 -2.07644 D44 2.07205 -0.00004 0.00015 -0.00503 -0.00487 2.06718 D45 -2.07494 -0.00004 0.00023 -0.00374 -0.00350 -2.07845 D46 2.13405 0.00010 0.00029 0.00004 0.00033 2.13438 D47 -0.00305 0.00007 0.00019 -0.00232 -0.00213 -0.00518 D48 2.07110 -0.00008 0.00013 -0.00613 -0.00600 2.06510 D49 -0.00309 0.00006 0.00019 -0.00235 -0.00217 -0.00525 D50 -2.14019 0.00002 0.00008 -0.00472 -0.00463 -2.14482 Item Value Threshold Converged? Maximum Force 0.002925 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.145927 0.001800 NO RMS Displacement 0.037629 0.001200 NO Predicted change in Energy=-2.266809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.722896 -1.828660 2.221514 2 6 0 0.587423 -1.219523 2.631625 3 7 0 0.211077 -0.229277 1.824868 4 7 0 1.175023 -0.272098 0.905191 5 7 0 2.088166 -1.216451 1.112663 6 6 0 1.266007 0.661855 -0.225303 7 6 0 -0.394360 -0.119625 -1.911896 8 7 0 0.015658 0.781927 -0.921067 9 6 0 -0.891141 1.828018 -0.698091 10 6 0 -1.744474 0.345237 -2.430181 11 6 0 -2.067192 1.625144 -1.638439 12 8 0 0.260152 -1.082433 -2.256464 13 8 0 -0.707223 2.725940 0.097400 14 1 0 0.038816 -1.496893 3.518665 15 1 0 1.559176 1.645295 0.142490 16 1 0 2.028526 0.258554 -0.889722 17 1 0 -1.668679 0.513301 -3.506979 18 1 0 -2.473623 -0.453135 -2.273546 19 1 0 -2.979678 1.544493 -1.043017 20 1 0 -2.166551 2.509132 -2.272710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.352235 0.000000 3 N 2.236280 1.331570 0.000000 4 N 2.110866 2.055106 1.332978 0.000000 5 N 1.318246 2.135295 2.237233 1.329916 0.000000 6 C 3.521126 3.487420 2.471881 1.469205 2.448292 7 C 4.948601 4.776741 3.787081 3.228342 4.063733 8 N 4.427825 4.117564 2.932726 2.406307 3.524892 9 C 5.359905 4.749807 3.436957 3.354108 4.628596 10 C 6.195704 5.788618 4.718018 4.475408 5.447912 11 C 6.418159 5.776899 4.541353 4.536689 5.736744 12 O 4.769566 4.900950 4.169838 3.389645 3.835442 13 O 5.582268 4.864677 3.544112 3.630924 4.938361 14 H 2.151464 1.079233 2.122610 3.101828 3.172905 15 H 4.051852 3.917560 2.856884 2.098972 3.067679 16 H 3.758944 4.081835 3.303044 2.057128 2.487719 17 H 7.057137 6.765732 5.702061 5.307612 6.200566 18 H 6.301460 5.832500 4.904562 4.842496 5.732276 19 H 6.644511 5.819535 4.642407 4.935287 6.160585 20 H 7.358144 6.748314 5.471942 5.385204 6.591157 6 7 8 9 10 6 C 0.000000 7 C 2.492413 0.000000 8 N 1.435924 1.400947 0.000000 9 C 2.497349 2.348069 1.402251 0.000000 10 C 3.744960 1.519054 2.359277 2.434533 0.000000 11 C 3.746344 2.432564 2.358793 1.519378 1.539209 12 O 2.860052 1.214129 2.306274 3.496387 2.467173 13 O 2.873712 3.497484 2.310632 1.213629 3.623852 14 H 4.492604 5.619208 4.990468 5.449852 6.477834 15 H 1.090126 3.339423 2.063736 2.596925 4.384392 16 H 1.088825 2.656734 2.080034 3.320301 4.076280 17 H 4.404980 2.137469 3.097756 3.197327 1.092467 18 H 4.407191 2.136669 3.090485 3.192173 1.092516 19 H 4.412884 3.195013 3.093285 2.135731 2.210920 20 H 4.403040 3.190802 3.093900 2.137758 2.210292 11 12 13 14 15 11 C 0.000000 12 O 3.623459 0.000000 13 O 2.464631 4.580414 0.000000 14 H 6.385774 5.794211 5.485795 0.000000 15 H 4.040132 3.857841 2.511253 4.856274 0.000000 16 H 4.382129 2.606410 3.814017 5.145330 1.791313 17 H 2.210532 2.798310 4.337248 7.504405 5.001908 18 H 2.210835 2.805322 4.341437 6.399335 5.148214 19 H 1.092548 4.343925 2.803644 6.258616 4.692205 20 H 1.092523 4.334569 2.791785 7.379154 4.523323 16 17 18 19 20 16 H 0.000000 17 H 4.536987 0.000000 18 H 4.763488 1.761616 0.000000 19 H 5.172934 2.975430 2.400169 0.000000 20 H 4.957462 2.398884 2.978141 1.761774 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.472953 -0.374179 -0.329415 2 6 0 -2.897360 0.597722 -1.072812 3 7 0 -1.670517 0.907968 -0.658466 4 7 0 -1.532677 0.072976 0.371398 5 7 0 -2.588405 -0.705675 0.590073 6 6 0 -0.343148 0.029246 1.232601 7 6 0 1.392085 -1.231278 -0.037112 8 7 0 0.869442 -0.032795 0.466014 9 6 0 1.657337 1.091562 0.180794 10 6 0 2.684813 -0.903002 -0.764170 11 6 0 2.861427 0.618866 -0.616221 12 8 0 0.861982 -2.312572 0.117501 13 8 0 1.392660 2.216158 0.552448 14 1 0 -3.374393 1.079266 -1.912633 15 1 0 -0.318074 0.921797 1.857979 16 1 0 -0.446503 -0.864861 1.845325 17 1 0 3.497589 -1.476196 -0.312142 18 1 0 2.594019 -1.226743 -1.803660 19 1 0 2.874659 1.145797 -1.573211 20 1 0 3.770423 0.895488 -0.076949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5437159 0.5825771 0.4911607 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.6470609389 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 -3.472953 -0.374179 -0.329415 2 C 2 1.925 1.100 -2.897360 0.597722 -1.072812 3 N 3 1.830 1.100 -1.670517 0.907968 -0.658466 4 N 4 1.830 1.100 -1.532677 0.072976 0.371398 5 N 5 1.830 1.100 -2.588405 -0.705675 0.590073 6 C 6 1.925 1.100 -0.343148 0.029246 1.232601 7 C 7 1.925 1.100 1.392085 -1.231278 -0.037112 8 N 8 1.830 1.100 0.869442 -0.032795 0.466014 9 C 9 1.925 1.100 1.657337 1.091562 0.180794 10 C 10 1.925 1.100 2.684813 -0.903002 -0.764170 11 C 11 1.925 1.100 2.861427 0.618866 -0.616221 12 O 12 1.750 1.100 0.861982 -2.312572 0.117501 13 O 13 1.750 1.100 1.392660 2.216158 0.552448 14 H 14 1.443 1.100 -3.374393 1.079266 -1.912633 15 H 15 1.443 1.100 -0.318074 0.921797 1.857979 16 H 16 1.443 1.100 -0.446503 -0.864861 1.845325 17 H 17 1.443 1.100 3.497589 -1.476196 -0.312142 18 H 18 1.443 1.100 2.594019 -1.226743 -1.803660 19 H 19 1.443 1.100 2.874659 1.145797 -1.573211 20 H 20 1.443 1.100 3.770423 0.895488 -0.076949 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=359863699. Error on total polarization charges = 0.00558 SCF Done: E(RB3LYP) = -657.063118406 A.U. after 11 cycles Convg = 0.4665D-08 -V/T = 2.0092 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002108377 -0.000063028 -0.002542136 2 6 -0.001622077 0.001884752 -0.000239136 3 7 0.004728841 -0.001270192 -0.000572555 4 7 -0.001108869 0.000208354 -0.001068860 5 7 -0.003807466 0.000237822 0.003764746 6 6 0.000467705 -0.000113122 -0.000095979 7 6 0.000058022 -0.000679720 -0.000629929 8 7 0.000055019 -0.000517349 0.000413869 9 6 0.000793490 0.002065845 -0.001226614 10 6 0.000249312 0.000825240 0.000962648 11 6 0.000380995 -0.001518678 0.000248578 12 8 -0.000204424 0.000342585 0.000156216 13 8 -0.000350256 -0.000757316 0.000260167 14 1 0.000044655 -0.000464904 -0.000038556 15 1 -0.001152812 0.000213432 0.000833358 16 1 0.000073255 -0.000426860 0.000103643 17 1 -0.000001431 -0.000131621 -0.000342256 18 1 -0.000233429 -0.000317212 -0.000107917 19 1 -0.000481109 0.000096242 0.000037214 20 1 0.000002201 0.000385729 0.000083500 ------------------------------------------------------------------- Cartesian Forces: Max 0.004728841 RMS 0.001216971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003035557 RMS 0.000616334 Search for a local minimum. Step number 8 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.92D-04 DEPred=-2.27D-04 R= 1.29D+00 SS= 1.41D+00 RLast= 2.61D-01 DXNew= 4.0363D+00 7.8290D-01 Trust test= 1.29D+00 RLast= 2.61D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00151 0.00393 0.00919 0.01021 0.01218 Eigenvalues --- 0.01402 0.01770 0.01879 0.03205 0.03554 Eigenvalues --- 0.03963 0.04107 0.05286 0.05371 0.05620 Eigenvalues --- 0.06393 0.07138 0.08531 0.08597 0.08662 Eigenvalues --- 0.10289 0.10874 0.13201 0.16079 0.22605 Eigenvalues --- 0.22684 0.24045 0.24868 0.24985 0.24998 Eigenvalues --- 0.25320 0.26689 0.28757 0.29439 0.30405 Eigenvalues --- 0.31666 0.32055 0.32160 0.32167 0.32169 Eigenvalues --- 0.32321 0.33491 0.34644 0.37329 0.40218 Eigenvalues --- 0.46841 0.49285 0.51009 0.57133 0.71512 Eigenvalues --- 0.84647 0.88170 1.01114 1.02128 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-6.99765615D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54399 -0.54399 Iteration 1 RMS(Cart)= 0.06934549 RMS(Int)= 0.01129847 Iteration 2 RMS(Cart)= 0.01478833 RMS(Int)= 0.00033659 Iteration 3 RMS(Cart)= 0.00035834 RMS(Int)= 0.00016868 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00016868 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55535 0.00041 -0.00397 -0.00522 -0.00934 2.54601 R2 2.49112 -0.00283 0.00337 0.00590 0.00922 2.50034 R3 2.51630 -0.00126 0.00249 0.00465 0.00709 2.52339 R4 2.03945 0.00007 0.00023 0.00021 0.00043 2.03989 R5 2.51896 -0.00304 0.00237 0.00485 0.00735 2.52631 R6 2.51318 -0.00159 0.00151 0.00158 0.00320 2.51638 R7 2.77640 -0.00087 -0.00432 -0.00822 -0.01254 2.76385 R8 2.71350 -0.00020 0.00203 0.00365 0.00568 2.71919 R9 2.06004 0.00016 -0.00003 -0.00099 -0.00102 2.05902 R10 2.05758 0.00015 0.00019 -0.00051 -0.00032 2.05726 R11 2.64741 0.00030 -0.00117 -0.00137 -0.00255 2.64486 R12 2.87060 -0.00019 0.00041 0.00050 0.00086 2.87146 R13 2.29437 -0.00043 0.00048 0.00110 0.00158 2.29595 R14 2.64987 0.00023 -0.00095 -0.00094 -0.00185 2.64802 R15 2.87121 -0.00012 0.00045 0.00065 0.00113 2.87234 R16 2.29343 -0.00044 0.00040 0.00093 0.00133 2.29476 R17 2.90868 -0.00040 0.00166 0.00268 0.00432 2.91300 R18 2.06446 0.00032 -0.00024 -0.00092 -0.00116 2.06331 R19 2.06456 0.00036 -0.00022 -0.00092 -0.00114 2.06341 R20 2.06462 0.00041 -0.00024 -0.00048 -0.00071 2.06390 R21 2.06457 0.00027 -0.00021 -0.00125 -0.00146 2.06311 A1 1.85311 -0.00138 -0.00182 0.00152 -0.00038 1.85273 A2 1.96988 -0.00070 0.00431 0.00170 0.00597 1.97585 A3 2.16560 -0.00001 -0.00004 0.00250 0.00247 2.16807 A4 2.14770 0.00071 -0.00427 -0.00420 -0.00846 2.13924 A5 1.76169 0.00130 -0.00308 -0.00184 -0.00464 1.75706 A6 1.99512 -0.00140 0.00031 0.00032 0.00017 1.99529 A7 2.15945 0.00044 -0.00190 -0.00444 -0.00727 2.15218 A8 2.12811 0.00095 0.00271 0.00538 0.00714 2.13525 A9 1.84496 0.00217 0.00027 -0.00172 -0.00118 1.84378 A10 1.95203 0.00037 0.00071 0.00415 0.00485 1.95688 A11 1.90765 -0.00044 0.00164 0.00236 0.00399 1.91165 A12 1.85193 -0.00027 -0.00078 -0.00061 -0.00139 1.85055 A13 1.89887 -0.00017 0.00072 -0.00285 -0.00215 1.89672 A14 1.92315 -0.00011 0.00104 -0.00102 0.00002 1.92317 A15 1.93018 0.00064 -0.00343 -0.00196 -0.00539 1.92479 A16 1.88021 -0.00019 0.00061 0.00005 0.00058 1.88078 A17 2.15708 0.00004 0.00024 0.00077 0.00103 2.15811 A18 2.24589 0.00014 -0.00085 -0.00078 -0.00161 2.24428 A19 2.14567 0.00002 -0.00060 -0.00161 -0.00223 2.14344 A20 2.15128 -0.00006 0.00036 0.00020 0.00054 2.15182 A21 1.98589 0.00004 0.00020 0.00122 0.00142 1.98731 A22 1.87814 -0.00021 0.00044 -0.00024 -0.00015 1.87798 A23 2.16298 0.00002 0.00048 0.00234 0.00236 2.16534 A24 2.24178 0.00020 -0.00108 -0.00066 -0.00219 2.23959 A25 1.83932 0.00017 -0.00069 -0.00063 -0.00141 1.83792 A26 1.89833 -0.00010 -0.00032 0.00033 0.00003 1.89836 A27 1.89719 -0.00008 0.00064 -0.00077 -0.00010 1.89710 A28 1.97537 0.00008 -0.00119 -0.00024 -0.00141 1.97396 A29 1.97575 0.00000 -0.00037 -0.00130 -0.00166 1.97410 A30 1.87553 -0.00008 0.00193 0.00252 0.00444 1.87997 A31 1.84117 0.00019 -0.00053 -0.00043 -0.00097 1.84021 A32 1.89550 0.00013 -0.00104 0.00281 0.00176 1.89726 A33 1.89828 -0.00032 0.00126 -0.00340 -0.00214 1.89614 A34 1.97584 -0.00008 -0.00087 -0.00132 -0.00218 1.97366 A35 1.97497 0.00017 -0.00080 -0.00026 -0.00108 1.97389 A36 1.87566 -0.00009 0.00197 0.00253 0.00451 1.88017 D1 -0.00449 0.00003 -0.00039 -0.00128 -0.00175 -0.00625 D2 3.14030 -0.00016 0.00167 0.00113 0.00282 -3.14007 D3 0.00507 -0.00023 0.00154 0.00308 0.00469 0.00976 D4 0.00180 0.00018 -0.00092 -0.00109 -0.00195 -0.00015 D5 3.14023 0.00037 -0.00297 -0.00345 -0.00641 3.13382 D6 0.00161 -0.00034 0.00200 0.00320 0.00518 0.00679 D7 -3.10652 -0.00013 -0.02114 -0.03934 -0.06013 3.11654 D8 -0.00438 0.00037 -0.00233 -0.00411 -0.00648 -0.01086 D9 3.10442 0.00015 0.02013 0.03737 0.05782 -3.12095 D10 -0.85830 -0.00053 -0.04175 -0.14727 -0.18903 -1.04732 D11 1.24558 -0.00080 -0.03929 -0.14659 -0.18588 1.05971 D12 -2.95587 -0.00043 -0.04292 -0.14800 -0.19093 3.13638 D13 2.31923 -0.00026 -0.06647 -0.19284 -0.25932 2.05992 D14 -1.86008 -0.00053 -0.06402 -0.19216 -0.25616 -2.11624 D15 0.22166 -0.00016 -0.06765 -0.19357 -0.26122 -0.03956 D16 -1.46107 -0.00001 0.00589 0.01890 0.02479 -1.43628 D17 1.71010 0.00001 0.00786 0.02712 0.03497 1.74507 D18 2.71313 0.00041 0.00291 0.01522 0.01814 2.73127 D19 -0.39889 0.00044 0.00489 0.02343 0.02832 -0.37057 D20 0.59433 -0.00019 0.00603 0.02009 0.02613 0.62046 D21 -2.51768 -0.00017 0.00801 0.02830 0.03631 -2.48137 D22 -3.12295 -0.00015 0.00332 -0.01172 -0.00842 -3.13137 D23 -0.00838 -0.00017 0.00151 -0.01923 -0.01774 -0.02612 D24 0.01426 -0.00008 0.00295 -0.00153 0.00142 0.01568 D25 3.12882 -0.00010 0.00115 -0.00904 -0.00789 3.12093 D26 0.00869 0.00000 0.00134 -0.00314 -0.00181 0.00688 D27 2.13182 0.00013 -0.00064 -0.00360 -0.00425 2.12757 D28 -2.11429 -0.00006 0.00183 -0.00084 0.00100 -2.11329 D29 -3.12822 -0.00009 0.00172 -0.01402 -0.01230 -3.14052 D30 -1.00509 0.00005 -0.00026 -0.01448 -0.01475 -1.01983 D31 1.03199 -0.00014 0.00221 -0.01172 -0.00950 1.02249 D32 3.11881 0.00026 -0.00559 0.02602 0.02044 3.13924 D33 0.00104 -0.00028 0.00789 -0.03425 -0.02641 -0.02537 D34 0.00434 0.00028 -0.00377 0.03359 0.02985 0.03419 D35 -3.11342 -0.00025 0.00972 -0.02667 -0.01700 -3.13043 D36 0.00148 -0.00026 0.00433 -0.03307 -0.02873 -0.02725 D37 2.12471 -0.00018 0.00245 -0.03338 -0.03091 2.09379 D38 -2.12220 -0.00040 0.00491 -0.03069 -0.02576 -2.14796 D39 3.11783 0.00030 -0.00995 0.03083 0.02083 3.13866 D40 -1.04213 0.00038 -0.01184 0.03051 0.01864 -1.02349 D41 0.99415 0.00016 -0.00937 0.03320 0.02379 1.01794 D42 -0.00609 0.00016 -0.00340 0.02170 0.01829 0.01221 D43 -2.07644 -0.00008 -0.00131 0.01928 0.01796 -2.05848 D44 2.06718 -0.00002 -0.00265 0.01713 0.01448 2.08166 D45 -2.07845 0.00013 -0.00191 0.02183 0.01993 -2.05852 D46 2.13438 -0.00011 0.00018 0.01941 0.01960 2.15398 D47 -0.00518 -0.00005 -0.00116 0.01726 0.01611 0.01093 D48 2.06510 0.00017 -0.00327 0.01965 0.01638 2.08148 D49 -0.00525 -0.00006 -0.00118 0.01724 0.01605 0.01079 D50 -2.14482 0.00000 -0.00252 0.01509 0.01256 -2.13226 Item Value Threshold Converged? Maximum Force 0.003036 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.294117 0.001800 NO RMS Displacement 0.080927 0.001200 NO Predicted change in Energy=-2.922500D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.577021 -1.964625 2.088081 2 6 0 0.613350 -1.205384 2.644938 3 7 0 0.331342 -0.109546 1.935932 4 7 0 1.182638 -0.249536 0.914701 5 7 0 1.932526 -1.348407 0.972488 6 6 0 1.263627 0.695303 -0.198774 7 6 0 -0.370191 -0.113121 -1.898485 8 7 0 0.018254 0.800439 -0.911878 9 6 0 -0.893224 1.846909 -0.717768 10 6 0 -1.723398 0.327369 -2.431129 11 6 0 -2.071916 1.608121 -1.647282 12 8 0 0.296290 -1.074952 -2.225332 13 8 0 -0.735567 2.746606 0.082418 14 1 0 0.115311 -1.441057 3.573192 15 1 0 1.533690 1.681024 0.178873 16 1 0 2.043204 0.317080 -0.857847 17 1 0 -1.640425 0.492923 -3.507165 18 1 0 -2.441282 -0.480159 -2.273607 19 1 0 -2.977947 1.508674 -1.045573 20 1 0 -2.193303 2.483140 -2.288783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.347292 0.000000 3 N 2.239683 1.335320 0.000000 4 N 2.115157 2.057050 1.336867 0.000000 5 N 1.323124 2.134893 2.242050 1.331612 0.000000 6 C 3.521809 3.481691 2.464530 1.462568 2.448680 7 C 4.807537 4.775258 3.898066 3.216194 3.882129 8 N 4.367504 4.126549 3.006013 2.407203 3.439886 9 C 5.338791 4.784773 3.517016 3.371830 4.588232 10 C 6.047252 5.794496 4.846037 4.469054 5.268645 11 C 6.327100 5.792204 4.643862 4.539468 5.624928 12 O 4.586647 4.882322 4.271926 3.365521 3.602514 13 O 5.618403 4.899420 3.568111 3.653638 4.967905 14 H 2.148551 1.079463 2.121370 3.102657 3.174038 15 H 4.115545 3.906386 2.781912 2.095648 3.156952 16 H 3.755263 4.078221 3.304191 2.050257 2.477140 17 H 6.906395 6.768466 5.820493 5.298475 6.018619 18 H 6.113487 5.835136 5.054208 4.832317 5.515541 19 H 6.529267 5.820945 4.739135 4.923865 6.028950 20 H 7.290741 6.769351 5.562739 5.396926 6.506851 6 7 8 9 10 6 C 0.000000 7 C 2.492375 0.000000 8 N 1.438931 1.399599 0.000000 9 C 2.499511 2.347205 1.401274 0.000000 10 C 3.747146 1.519509 2.359083 2.435938 0.000000 11 C 3.749301 2.433443 2.358385 1.519977 1.541495 12 O 2.859455 1.214967 2.306417 3.496421 2.467386 13 O 2.878140 3.497931 2.311803 1.214335 3.625802 14 H 4.484461 5.651405 5.014935 5.499109 6.523807 15 H 1.089585 3.340530 2.064391 2.592565 4.387837 16 H 1.088655 2.663171 2.082541 3.314002 4.081987 17 H 4.406805 2.137437 3.095368 3.189408 1.091854 18 H 4.406018 2.136551 3.089265 3.198806 1.091912 19 H 4.401090 3.187173 3.081670 2.137271 2.211140 20 H 4.417563 3.196349 3.101344 2.136138 2.210978 11 12 13 14 15 11 C 0.000000 12 O 3.625109 0.000000 13 O 2.464516 4.582002 0.000000 14 H 6.429214 5.812888 5.517791 0.000000 15 H 4.042345 3.860928 2.508843 4.824996 0.000000 16 H 4.384542 2.619061 3.808971 5.142171 1.787382 17 H 2.211112 2.802176 4.333932 7.546810 5.007342 18 H 2.211250 2.801858 4.344230 6.453259 5.146433 19 H 1.092170 4.334464 2.798769 6.293024 4.678017 20 H 1.091749 4.343054 2.795890 7.422383 4.541277 16 17 18 19 20 16 H 0.000000 17 H 4.540808 0.000000 18 H 4.769757 1.763498 0.000000 19 H 5.164020 2.979958 2.398235 0.000000 20 H 4.968641 2.398144 2.973696 1.763751 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.381593 -0.486096 -0.416101 2 6 0 -2.928163 0.633325 -1.013173 3 7 0 -1.761063 1.056311 -0.521197 4 7 0 -1.533522 0.125620 0.411139 5 7 0 -2.476454 -0.811093 0.492611 6 6 0 -0.334369 0.103568 1.248189 7 6 0 1.349551 -1.236444 -0.009075 8 7 0 0.869107 -0.011454 0.467843 9 6 0 1.690240 1.080097 0.155072 10 6 0 2.636247 -0.964982 -0.770411 11 6 0 2.853509 0.557967 -0.672283 12 8 0 0.789699 -2.298281 0.178573 13 8 0 1.456135 2.224495 0.486971 14 1 0 -3.447215 1.151931 -1.804926 15 1 0 -0.283159 1.019956 1.835392 16 1 0 -0.441093 -0.759129 1.903578 17 1 0 3.442702 -1.542981 -0.314676 18 1 0 2.515752 -1.315359 -1.797537 19 1 0 2.843024 1.055507 -1.644487 20 1 0 3.785912 0.826164 -0.171672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5193912 0.5940078 0.4934065 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 797.1420236561 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 -3.381593 -0.486096 -0.416101 2 C 2 1.925 1.100 -2.928163 0.633325 -1.013173 3 N 3 1.830 1.100 -1.761063 1.056311 -0.521197 4 N 4 1.830 1.100 -1.533522 0.125620 0.411139 5 N 5 1.830 1.100 -2.476454 -0.811093 0.492611 6 C 6 1.925 1.100 -0.334369 0.103568 1.248189 7 C 7 1.925 1.100 1.349551 -1.236444 -0.009075 8 N 8 1.830 1.100 0.869107 -0.011454 0.467843 9 C 9 1.925 1.100 1.690240 1.080097 0.155072 10 C 10 1.925 1.100 2.636247 -0.964982 -0.770411 11 C 11 1.925 1.100 2.853509 0.557967 -0.672283 12 O 12 1.750 1.100 0.789699 -2.298281 0.178573 13 O 13 1.750 1.100 1.456135 2.224495 0.486971 14 H 14 1.443 1.100 -3.447215 1.151931 -1.804926 15 H 15 1.443 1.100 -0.283159 1.019956 1.835392 16 H 16 1.443 1.100 -0.441093 -0.759129 1.903578 17 H 17 1.443 1.100 3.442702 -1.542981 -0.314676 18 H 18 1.443 1.100 2.515752 -1.315359 -1.797537 19 H 19 1.443 1.100 2.843024 1.055507 -1.644487 20 H 20 1.443 1.100 3.785912 0.826164 -0.171672 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=359812635. Error on total polarization charges = 0.00558 SCF Done: E(RB3LYP) = -657.063357795 A.U. after 13 cycles Convg = 0.6980D-08 -V/T = 2.0092 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.005015539 0.000737423 -0.007925469 2 6 -0.005185635 0.007080286 0.001076481 3 7 0.007050589 -0.006004459 -0.001765380 4 7 -0.003201317 -0.000903557 0.002294122 5 7 -0.004736108 -0.000028735 0.007198407 6 6 0.002372958 0.001153111 -0.001994409 7 6 -0.000661114 -0.002385631 -0.000827040 8 7 0.001747597 0.000465346 -0.000257321 9 6 -0.003088479 -0.000748157 0.003908865 10 6 0.000648476 0.002244488 0.001837492 11 6 0.002526652 -0.001411426 -0.002015533 12 8 -0.000547190 0.001448816 0.000253182 13 8 0.000982911 -0.000283490 -0.001944988 14 1 0.000247935 -0.000820660 -0.000008376 15 1 -0.001326631 -0.000074166 0.001519197 16 1 -0.000155651 -0.000660569 -0.000359572 17 1 -0.000184515 -0.000248435 -0.000752767 18 1 -0.000387764 -0.000598662 -0.000341916 19 1 -0.000344796 0.000393258 0.000448181 20 1 -0.000773455 0.000645217 -0.000343156 ------------------------------------------------------------------- Cartesian Forces: Max 0.007925469 RMS 0.002675423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006899479 RMS 0.001214277 Search for a local minimum. Step number 9 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.39D-04 DEPred=-2.92D-04 R= 8.19D-01 SS= 1.41D+00 RLast= 5.75D-01 DXNew= 4.0363D+00 1.7245D+00 Trust test= 8.19D-01 RLast= 5.75D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.00394 0.00919 0.01051 0.01231 Eigenvalues --- 0.01694 0.01794 0.02420 0.03212 0.03551 Eigenvalues --- 0.03980 0.04389 0.05298 0.05397 0.05644 Eigenvalues --- 0.06352 0.07006 0.08573 0.08588 0.08623 Eigenvalues --- 0.10320 0.11003 0.13326 0.16106 0.22583 Eigenvalues --- 0.22692 0.24046 0.24900 0.24992 0.25020 Eigenvalues --- 0.25291 0.26666 0.29004 0.29437 0.30403 Eigenvalues --- 0.31622 0.32057 0.32161 0.32167 0.32183 Eigenvalues --- 0.32293 0.33552 0.34748 0.37400 0.40308 Eigenvalues --- 0.46722 0.49295 0.50931 0.56564 0.71426 Eigenvalues --- 0.83054 0.90161 1.01116 1.02415 RFO step: Lambda=-4.24763172D-04 EMin= 1.15166842D-03 Quartic linear search produced a step of -0.19525. Iteration 1 RMS(Cart)= 0.03147700 RMS(Int)= 0.00101129 Iteration 2 RMS(Cart)= 0.00098847 RMS(Int)= 0.00004761 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00004761 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54601 0.00333 0.00182 0.00221 0.00406 2.55007 R2 2.50034 -0.00690 -0.00180 -0.00231 -0.00410 2.49624 R3 2.52339 -0.00482 -0.00138 -0.00105 -0.00242 2.52097 R4 2.03989 0.00006 -0.00008 0.00006 -0.00002 2.03987 R5 2.52631 -0.00492 -0.00143 -0.00163 -0.00308 2.52323 R6 2.51638 -0.00299 -0.00063 -0.00153 -0.00217 2.51421 R7 2.76385 0.00068 0.00245 -0.00352 -0.00108 2.76278 R8 2.71919 0.00004 -0.00111 0.00207 0.00097 2.72015 R9 2.05902 0.00013 0.00020 -0.00083 -0.00063 2.05839 R10 2.05726 0.00033 0.00006 0.00002 0.00008 2.05734 R11 2.64486 0.00092 0.00050 0.00090 0.00139 2.64625 R12 2.87146 -0.00025 -0.00017 -0.00025 -0.00045 2.87101 R13 2.29595 -0.00151 -0.00031 -0.00015 -0.00046 2.29549 R14 2.64802 0.00043 0.00036 0.00055 0.00094 2.64896 R15 2.87234 -0.00019 -0.00022 -0.00001 -0.00020 2.87214 R16 2.29476 -0.00136 -0.00026 -0.00019 -0.00045 2.29431 R17 2.91300 -0.00122 -0.00084 -0.00169 -0.00255 2.91045 R18 2.06331 0.00069 0.00023 0.00053 0.00075 2.06406 R19 2.06341 0.00064 0.00022 0.00043 0.00065 2.06406 R20 2.06390 0.00049 0.00014 0.00036 0.00049 2.06440 R21 2.06311 0.00081 0.00029 0.00058 0.00086 2.06397 A1 1.85273 -0.00101 0.00007 0.00212 0.00221 1.85494 A2 1.97585 -0.00219 -0.00117 -0.00414 -0.00529 1.97055 A3 2.16807 0.00026 -0.00048 0.00098 0.00049 2.16856 A4 2.13924 0.00193 0.00165 0.00318 0.00483 2.14406 A5 1.75706 0.00213 0.00091 0.00287 0.00373 1.76079 A6 1.99529 -0.00104 -0.00003 -0.00061 -0.00058 1.99472 A7 2.15218 0.00092 0.00142 -0.00164 -0.00008 2.15210 A8 2.13525 0.00014 -0.00139 0.00203 0.00078 2.13603 A9 1.84378 0.00212 0.00023 -0.00020 -0.00002 1.84376 A10 1.95688 0.00024 -0.00095 0.00127 0.00031 1.95720 A11 1.91165 -0.00115 -0.00078 -0.00749 -0.00828 1.90337 A12 1.85055 0.00023 0.00027 0.00184 0.00211 1.85266 A13 1.89672 0.00007 0.00042 -0.00310 -0.00270 1.89402 A14 1.92317 -0.00030 0.00000 -0.00013 -0.00014 1.92303 A15 1.92479 0.00092 0.00105 0.00791 0.00897 1.93376 A16 1.88078 -0.00011 -0.00011 -0.00037 -0.00054 1.88024 A17 2.15811 -0.00013 -0.00020 -0.00001 -0.00029 2.15782 A18 2.24428 0.00025 0.00031 0.00048 0.00072 2.24500 A19 2.14344 0.00078 0.00044 0.00074 0.00114 2.14459 A20 2.15182 -0.00028 -0.00011 -0.00091 -0.00104 2.15078 A21 1.98731 -0.00050 -0.00028 0.00007 -0.00014 1.98717 A22 1.87798 0.00000 0.00003 -0.00041 -0.00051 1.87748 A23 2.16534 -0.00051 -0.00046 -0.00006 -0.00078 2.16456 A24 2.23959 0.00054 0.00043 0.00122 0.00138 2.24098 A25 1.83792 0.00032 0.00028 0.00049 0.00076 1.83868 A26 1.89836 -0.00012 -0.00001 -0.00075 -0.00075 1.89761 A27 1.89710 -0.00013 0.00002 0.00031 0.00033 1.89743 A28 1.97396 -0.00003 0.00028 -0.00026 0.00001 1.97397 A29 1.97410 0.00019 0.00032 0.00160 0.00193 1.97602 A30 1.87997 -0.00024 -0.00087 -0.00139 -0.00226 1.87771 A31 1.84021 0.00031 0.00019 0.00064 0.00088 1.84109 A32 1.89726 -0.00049 -0.00034 -0.00220 -0.00256 1.89470 A33 1.89614 0.00024 0.00042 0.00167 0.00206 1.89821 A34 1.97366 0.00028 0.00043 0.00044 0.00086 1.97452 A35 1.97389 -0.00008 0.00021 0.00102 0.00121 1.97510 A36 1.88017 -0.00026 -0.00088 -0.00158 -0.00245 1.87772 D1 -0.00625 0.00011 0.00034 0.00173 0.00209 -0.00416 D2 -3.14007 -0.00015 -0.00055 -0.00135 -0.00190 3.14122 D3 0.00976 -0.00020 -0.00092 -0.00410 -0.00503 0.00472 D4 -0.00015 0.00003 0.00038 0.00141 0.00178 0.00163 D5 3.13382 0.00028 0.00125 0.00442 0.00568 3.13950 D6 0.00679 -0.00018 -0.00101 -0.00424 -0.00525 0.00155 D7 3.11654 0.00034 0.01174 -0.01210 -0.00041 3.11612 D8 -0.01086 0.00024 0.00126 0.00549 0.00675 -0.00410 D9 -3.12095 -0.00029 -0.01129 0.01334 0.00199 -3.11896 D10 -1.04732 -0.00038 0.03691 -0.11740 -0.08049 -1.12781 D11 1.05971 -0.00092 0.03629 -0.12560 -0.08930 0.97041 D12 3.13638 -0.00030 0.03728 -0.11913 -0.08185 3.05453 D13 2.05992 0.00016 0.05063 -0.12593 -0.07530 1.98461 D14 -2.11624 -0.00038 0.05002 -0.13413 -0.08411 -2.20035 D15 -0.03956 0.00024 0.05100 -0.12766 -0.07666 -0.11623 D16 -1.43628 -0.00050 -0.00484 0.00694 0.00210 -1.43418 D17 1.74507 -0.00052 -0.00683 0.01022 0.00340 1.74847 D18 2.73127 0.00074 -0.00354 0.01763 0.01409 2.74536 D19 -0.37057 0.00072 -0.00553 0.02092 0.01539 -0.35518 D20 0.62046 -0.00026 -0.00510 0.00995 0.00485 0.62531 D21 -2.48137 -0.00028 -0.00709 0.01323 0.00614 -2.47523 D22 -3.13137 0.00038 0.00164 0.01440 0.01604 -3.11533 D23 -0.02612 0.00040 0.00346 0.01137 0.01483 -0.01129 D24 0.01568 0.00003 -0.00028 -0.00433 -0.00460 0.01108 D25 3.12093 0.00005 0.00154 -0.00736 -0.00581 3.11512 D26 0.00688 -0.00003 0.00035 -0.00490 -0.00454 0.00234 D27 2.12757 0.00005 0.00083 -0.00533 -0.00450 2.12307 D28 -2.11329 -0.00038 -0.00019 -0.00723 -0.00743 -2.12072 D29 -3.14052 0.00034 0.00240 0.01504 0.01745 -3.12307 D30 -1.01983 0.00042 0.00288 0.01461 0.01749 -1.00234 D31 1.02249 0.00000 0.00185 0.01271 0.01456 1.03705 D32 3.13924 -0.00055 -0.00399 -0.01594 -0.01992 3.11932 D33 -0.02537 0.00058 0.00516 0.01637 0.02151 -0.00386 D34 0.03419 -0.00060 -0.00583 -0.01294 -0.01876 0.01543 D35 -3.13043 0.00053 0.00332 0.01937 0.02267 -3.10775 D36 -0.02725 0.00052 0.00561 0.00885 0.01445 -0.01279 D37 2.09379 0.00076 0.00604 0.00856 0.01461 2.10840 D38 -2.14796 0.00031 0.00503 0.00639 0.01142 -2.13654 D39 3.13866 -0.00066 -0.00407 -0.02525 -0.02932 3.10933 D40 -1.02349 -0.00042 -0.00364 -0.02553 -0.02917 -1.05266 D41 1.01794 -0.00087 -0.00465 -0.02770 -0.03236 0.98558 D42 0.01221 -0.00029 -0.00357 -0.00237 -0.00594 0.00627 D43 -2.05848 -0.00004 -0.00351 -0.00034 -0.00385 -2.06233 D44 2.08166 0.00016 -0.00283 0.00063 -0.00220 2.07946 D45 -2.05852 -0.00033 -0.00389 -0.00162 -0.00551 -2.06404 D46 2.15398 -0.00008 -0.00383 0.00040 -0.00343 2.15055 D47 0.01093 0.00012 -0.00315 0.00137 -0.00177 0.00915 D48 2.08148 -0.00014 -0.00320 -0.00081 -0.00400 2.07747 D49 0.01079 0.00011 -0.00313 0.00122 -0.00191 0.00888 D50 -2.13226 0.00031 -0.00245 0.00219 -0.00026 -2.13252 Item Value Threshold Converged? Maximum Force 0.006899 0.000450 NO RMS Force 0.001214 0.000300 NO Maximum Displacement 0.120202 0.001800 NO RMS Displacement 0.031566 0.001200 NO Predicted change in Energy=-2.347075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.541041 -1.997018 2.056061 2 6 0 0.644820 -1.195661 2.668923 3 7 0 0.389431 -0.081257 1.981510 4 7 0 1.178872 -0.254122 0.918610 5 7 0 1.875339 -1.387640 0.932752 6 6 0 1.253330 0.696931 -0.189269 7 6 0 -0.373451 -0.117318 -1.895683 8 7 0 0.007975 0.795271 -0.904401 9 6 0 -0.910458 1.835904 -0.708138 10 6 0 -1.718182 0.329752 -2.443421 11 6 0 -2.072972 1.607535 -1.660194 12 8 0 0.302074 -1.070387 -2.228660 13 8 0 -0.748415 2.745331 0.079717 14 1 0 0.178919 -1.418607 3.616787 15 1 0 1.505502 1.681182 0.203326 16 1 0 2.037898 0.331601 -0.849763 17 1 0 -1.620331 0.499078 -3.518023 18 1 0 -2.440426 -0.477143 -2.300924 19 1 0 -2.989204 1.510618 -1.073224 20 1 0 -2.181759 2.486751 -2.298987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.349439 0.000000 3 N 2.236493 1.334037 0.000000 4 N 2.112498 2.057985 1.335237 0.000000 5 N 1.320954 2.136661 2.239297 1.330461 0.000000 6 C 3.518757 3.481588 2.462556 1.461999 2.447706 7 C 4.776487 4.799513 3.951698 3.216934 3.830250 8 N 4.348736 4.139810 3.040114 2.407404 3.409879 9 C 5.323715 4.797272 3.549567 3.373399 4.565569 10 C 6.023432 5.834958 4.918433 4.476281 5.221242 11 C 6.313830 5.829714 4.709295 4.548680 5.593174 12 O 4.555493 4.911160 4.325684 3.367547 3.545467 13 O 5.624715 4.916962 3.591812 3.662636 4.969226 14 H 2.150767 1.079451 2.122957 3.104205 3.175349 15 H 4.118622 3.885379 2.741121 2.088952 3.175926 16 H 3.756747 4.080974 3.302121 2.051375 2.481849 17 H 6.877149 6.803040 5.883944 5.299676 5.965636 18 H 6.094704 5.893589 5.148209 4.849171 5.469140 19 H 6.528327 5.876542 4.825002 4.945157 6.007297 20 H 7.275292 6.799253 5.615011 5.399922 6.474186 6 7 8 9 10 6 C 0.000000 7 C 2.494246 0.000000 8 N 1.439442 1.400337 0.000000 9 C 2.499693 2.348130 1.401769 0.000000 10 C 3.747787 1.519273 2.359006 2.435594 0.000000 11 C 3.749281 2.432888 2.358249 1.519869 1.540146 12 O 2.861366 1.214722 2.306694 3.496963 2.467377 13 O 2.876678 3.498223 2.311569 1.214097 3.625148 14 H 4.485077 5.690851 5.037024 5.521191 6.586492 15 H 1.089252 3.342289 2.062640 2.586806 4.384492 16 H 1.088699 2.666473 2.082922 3.312973 4.080182 17 H 4.402008 2.136970 3.093563 3.191626 1.092252 18 H 4.413770 2.136839 3.092568 3.198117 1.092255 19 H 4.409372 3.188852 3.085985 2.135482 2.210743 20 H 4.410692 3.195905 3.098534 2.137898 2.210975 11 12 13 14 15 11 C 0.000000 12 O 3.624261 0.000000 13 O 2.465020 4.581685 0.000000 14 H 6.486530 5.857104 5.541587 0.000000 15 H 4.035295 3.864443 2.495563 4.797940 0.000000 16 H 4.379961 2.622977 3.801785 5.144812 1.792710 17 H 2.210223 2.796663 4.330084 7.603968 5.001663 18 H 2.211659 2.806861 4.349102 6.539619 5.147813 19 H 1.092432 4.339255 2.806230 6.372877 4.675580 20 H 1.092205 4.339079 2.789188 7.471345 4.528399 16 17 18 19 20 16 H 0.000000 17 H 4.531037 0.000000 18 H 4.776538 1.762638 0.000000 19 H 5.168343 2.978938 2.399916 0.000000 20 H 4.954839 2.398352 2.975160 1.762754 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.356033 -0.528019 -0.437031 2 6 0 -2.961020 0.642499 -0.980021 3 7 0 -1.813784 1.091364 -0.468138 4 7 0 -1.536093 0.126842 0.412453 5 7 0 -2.434813 -0.853394 0.452016 6 6 0 -0.332496 0.119684 1.242360 7 6 0 1.348631 -1.233241 -0.008508 8 7 0 0.867385 -0.003253 0.456761 9 6 0 1.685361 1.086606 0.128009 10 6 0 2.642517 -0.969528 -0.759845 11 6 0 2.860031 0.552832 -0.675258 12 8 0 0.794722 -2.294301 0.198581 13 8 0 1.461575 2.230617 0.467408 14 1 0 -3.507549 1.172227 -1.745467 15 1 0 -0.283376 1.050707 1.805613 16 1 0 -0.431731 -0.732661 1.912379 17 1 0 3.444109 -1.543712 -0.289974 18 1 0 2.533216 -1.332625 -1.784167 19 1 0 2.863297 1.040841 -1.652624 20 1 0 3.786876 0.826808 -0.166524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5180109 0.5950392 0.4912280 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.9950545946 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 -3.356033 -0.528019 -0.437031 2 C 2 1.925 1.100 -2.961020 0.642499 -0.980021 3 N 3 1.830 1.100 -1.813784 1.091364 -0.468138 4 N 4 1.830 1.100 -1.536093 0.126842 0.412453 5 N 5 1.830 1.100 -2.434813 -0.853394 0.452016 6 C 6 1.925 1.100 -0.332496 0.119684 1.242360 7 C 7 1.925 1.100 1.348631 -1.233241 -0.008508 8 N 8 1.830 1.100 0.867385 -0.003253 0.456761 9 C 9 1.925 1.100 1.685361 1.086606 0.128009 10 C 10 1.925 1.100 2.642517 -0.969528 -0.759845 11 C 11 1.925 1.100 2.860031 0.552832 -0.675258 12 O 12 1.750 1.100 0.794722 -2.294301 0.198581 13 O 13 1.750 1.100 1.461575 2.230617 0.467408 14 H 14 1.443 1.100 -3.507549 1.172227 -1.745467 15 H 15 1.443 1.100 -0.283376 1.050707 1.805613 16 H 16 1.443 1.100 -0.431731 -0.732661 1.912379 17 H 17 1.443 1.100 3.444109 -1.543712 -0.289974 18 H 18 1.443 1.100 2.533216 -1.332625 -1.784167 19 H 19 1.443 1.100 2.863297 1.040841 -1.652624 20 H 20 1.443 1.100 3.786876 0.826808 -0.166524 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=359838637. Error on total polarization charges = 0.00557 SCF Done: E(RB3LYP) = -657.063634353 A.U. after 11 cycles Convg = 0.3503D-08 -V/T = 2.0092 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004348815 -0.000325580 -0.005783430 2 6 -0.003180573 0.005962734 -0.000542155 3 7 0.004186764 -0.004886148 -0.001359817 4 7 -0.001848892 0.000328987 0.002007151 5 7 -0.004238993 -0.000890069 0.006649246 6 6 0.001374081 0.000869210 -0.001056787 7 6 0.000736392 -0.000287567 -0.002018205 8 7 0.000315063 -0.000631529 0.000702876 9 6 0.000097445 0.001724963 -0.000742778 10 6 0.000077148 0.001028693 0.001784060 11 6 0.000918767 -0.001751355 -0.000075936 12 8 -0.000894089 0.000697672 0.000675766 13 8 -0.000164465 -0.001113852 -0.000105868 14 1 0.000333647 -0.000567455 -0.000020227 15 1 -0.000682739 0.000082392 0.000811044 16 1 -0.000146613 -0.000361847 -0.000251652 17 1 0.000016589 -0.000231947 -0.000475115 18 1 -0.000440365 -0.000335200 -0.000269627 19 1 -0.000589000 0.000196121 0.000063890 20 1 -0.000218981 0.000491775 0.000007562 ------------------------------------------------------------------- Cartesian Forces: Max 0.006649246 RMS 0.001997931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005837154 RMS 0.000945981 Search for a local minimum. Step number 10 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -2.77D-04 DEPred=-2.35D-04 R= 1.18D+00 SS= 1.41D+00 RLast= 2.18D-01 DXNew= 4.0363D+00 6.5298D-01 Trust test= 1.18D+00 RLast= 2.18D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00119 0.00391 0.00918 0.01085 0.01217 Eigenvalues --- 0.01591 0.01759 0.03180 0.03245 0.03560 Eigenvalues --- 0.03973 0.04586 0.05258 0.05289 0.05592 Eigenvalues --- 0.06366 0.06792 0.08526 0.08593 0.08658 Eigenvalues --- 0.10297 0.11349 0.13032 0.15909 0.22534 Eigenvalues --- 0.22687 0.24066 0.24826 0.24906 0.24988 Eigenvalues --- 0.25394 0.26730 0.27719 0.29443 0.30401 Eigenvalues --- 0.31664 0.32045 0.32127 0.32162 0.32167 Eigenvalues --- 0.32218 0.33604 0.34955 0.37358 0.40199 Eigenvalues --- 0.45711 0.49249 0.50382 0.53457 0.65961 Eigenvalues --- 0.72166 0.85056 1.01083 1.01150 RFO step: Lambda=-3.05715661D-04 EMin= 1.18574751D-03 Quartic linear search produced a step of 0.28366. Iteration 1 RMS(Cart)= 0.02479432 RMS(Int)= 0.00038646 Iteration 2 RMS(Cart)= 0.00049039 RMS(Int)= 0.00003139 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00003139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55007 0.00245 0.00115 0.00760 0.00874 2.55881 R2 2.49624 -0.00584 -0.00116 -0.01022 -0.01138 2.48486 R3 2.52097 -0.00376 -0.00069 -0.00642 -0.00711 2.51385 R4 2.03987 -0.00004 -0.00001 -0.00045 -0.00046 2.03941 R5 2.52323 -0.00390 -0.00087 -0.00597 -0.00683 2.51640 R6 2.51421 -0.00134 -0.00062 -0.00009 -0.00070 2.51351 R7 2.76278 0.00099 -0.00031 0.00428 0.00398 2.76676 R8 2.72015 0.00033 0.00027 0.00140 0.00168 2.72183 R9 2.05839 0.00021 -0.00018 -0.00003 -0.00021 2.05818 R10 2.05734 0.00017 0.00002 0.00024 0.00026 2.05761 R11 2.64625 0.00053 0.00040 0.00183 0.00224 2.64849 R12 2.87101 -0.00012 -0.00013 -0.00033 -0.00046 2.87055 R13 2.29549 -0.00123 -0.00013 -0.00131 -0.00144 2.29406 R14 2.64896 0.00020 0.00027 0.00096 0.00123 2.65019 R15 2.87214 -0.00019 -0.00006 -0.00062 -0.00069 2.87145 R16 2.29431 -0.00093 -0.00013 -0.00096 -0.00109 2.29322 R17 2.91045 -0.00085 -0.00072 -0.00419 -0.00493 2.90552 R18 2.06406 0.00044 0.00021 0.00117 0.00138 2.06544 R19 2.06406 0.00050 0.00018 0.00138 0.00157 2.06563 R20 2.06440 0.00051 0.00014 0.00122 0.00136 2.06575 R21 2.06397 0.00041 0.00024 0.00124 0.00149 2.06546 A1 1.85494 -0.00181 0.00063 -0.00404 -0.00342 1.85151 A2 1.97055 -0.00049 -0.00150 -0.00070 -0.00221 1.96834 A3 2.16856 -0.00043 0.00014 -0.00454 -0.00440 2.16417 A4 2.14406 0.00091 0.00137 0.00524 0.00661 2.15067 A5 1.76079 0.00115 0.00106 0.00253 0.00362 1.76441 A6 1.99472 -0.00127 -0.00016 -0.00292 -0.00312 1.99160 A7 2.15210 0.00060 -0.00002 0.00201 0.00191 2.15402 A8 2.13603 0.00067 0.00022 0.00138 0.00152 2.13755 A9 1.84376 0.00241 -0.00001 0.00513 0.00515 1.84891 A10 1.95720 0.00042 0.00009 0.00054 0.00060 1.95779 A11 1.90337 -0.00075 -0.00235 -0.01154 -0.01391 1.88945 A12 1.85266 0.00017 0.00060 0.00511 0.00572 1.85838 A13 1.89402 -0.00005 -0.00077 -0.00196 -0.00278 1.89124 A14 1.92303 -0.00032 -0.00004 -0.00041 -0.00046 1.92258 A15 1.93376 0.00054 0.00254 0.00847 0.01104 1.94480 A16 1.88024 -0.00001 -0.00015 -0.00005 -0.00030 1.87994 A17 2.15782 -0.00001 -0.00008 0.00000 -0.00022 2.15760 A18 2.24500 0.00003 0.00021 0.00053 0.00059 2.24560 A19 2.14459 0.00079 0.00032 0.00403 0.00433 2.14892 A20 2.15078 -0.00033 -0.00030 -0.00198 -0.00230 2.14848 A21 1.98717 -0.00047 -0.00004 -0.00209 -0.00210 1.98507 A22 1.87748 0.00016 -0.00014 0.00067 0.00045 1.87793 A23 2.16456 -0.00038 -0.00022 -0.00210 -0.00242 2.16214 A24 2.24098 0.00023 0.00039 0.00150 0.00180 2.24277 A25 1.83868 0.00021 0.00022 0.00097 0.00118 1.83986 A26 1.89761 -0.00021 -0.00021 -0.00254 -0.00276 1.89485 A27 1.89743 0.00007 0.00009 0.00281 0.00290 1.90033 A28 1.97397 0.00015 0.00000 0.00127 0.00127 1.97525 A29 1.97602 -0.00005 0.00055 0.00120 0.00174 1.97776 A30 1.87771 -0.00016 -0.00064 -0.00362 -0.00426 1.87345 A31 1.84109 0.00011 0.00025 0.00043 0.00067 1.84176 A32 1.89470 0.00010 -0.00073 -0.00071 -0.00144 1.89326 A33 1.89821 -0.00018 0.00059 0.00124 0.00182 1.90003 A34 1.97452 -0.00005 0.00024 0.00037 0.00063 1.97515 A35 1.97510 0.00021 0.00034 0.00254 0.00288 1.97798 A36 1.87772 -0.00019 -0.00069 -0.00379 -0.00448 1.87324 D1 -0.00416 -0.00005 0.00059 0.00019 0.00078 -0.00337 D2 3.14122 -0.00007 -0.00054 -0.00005 -0.00058 3.14063 D3 0.00472 0.00011 -0.00143 -0.00098 -0.00240 0.00232 D4 0.00163 -0.00003 0.00051 0.00068 0.00118 0.00281 D5 3.13950 -0.00002 0.00161 0.00089 0.00251 -3.14118 D6 0.00155 0.00010 -0.00149 -0.00137 -0.00284 -0.00129 D7 3.11612 0.00034 -0.00012 0.01782 0.01769 3.13381 D8 -0.00410 -0.00014 0.00192 0.00153 0.00343 -0.00067 D9 -3.11896 -0.00039 0.00056 -0.01747 -0.01689 -3.13584 D10 -1.12781 -0.00019 -0.02283 -0.02986 -0.05272 -1.18053 D11 0.97041 -0.00048 -0.02533 -0.03974 -0.06504 0.90537 D12 3.05453 -0.00015 -0.02322 -0.03295 -0.05619 2.99834 D13 1.98461 0.00005 -0.02136 -0.00922 -0.03058 1.95403 D14 -2.20035 -0.00024 -0.02386 -0.01909 -0.04291 -2.24325 D15 -0.11623 0.00009 -0.02175 -0.01230 -0.03406 -0.15028 D16 -1.43418 -0.00045 0.00060 -0.02325 -0.02265 -1.45683 D17 1.74847 -0.00042 0.00096 -0.02159 -0.02063 1.72784 D18 2.74536 0.00026 0.00400 -0.00785 -0.00385 2.74150 D19 -0.35518 0.00029 0.00437 -0.00619 -0.00183 -0.35701 D20 0.62531 -0.00018 0.00137 -0.01678 -0.01540 0.60990 D21 -2.47523 -0.00015 0.00174 -0.01512 -0.01338 -2.48861 D22 -3.11533 -0.00022 0.00455 -0.01248 -0.00793 -3.12326 D23 -0.01129 -0.00025 0.00421 -0.01401 -0.00980 -0.02109 D24 0.01108 0.00014 -0.00130 0.01844 0.01713 0.02821 D25 3.11512 0.00011 -0.00165 0.01691 0.01526 3.13038 D26 0.00234 0.00015 -0.00129 0.01484 0.01356 0.01590 D27 2.12307 0.00033 -0.00128 0.01555 0.01427 2.13734 D28 -2.12072 0.00006 -0.00211 0.01139 0.00928 -2.11144 D29 -3.12307 -0.00023 0.00495 -0.01811 -0.01315 -3.13623 D30 -1.00234 -0.00005 0.00496 -0.01740 -0.01244 -1.01479 D31 1.03705 -0.00033 0.00413 -0.02157 -0.01744 1.01961 D32 3.11932 0.00024 -0.00565 0.00553 -0.00010 3.11922 D33 -0.00386 -0.00018 0.00610 0.00137 0.00745 0.00359 D34 0.01543 0.00024 -0.00532 0.00692 0.00160 0.01703 D35 -3.10775 -0.00018 0.00643 0.00275 0.00916 -3.09859 D36 -0.01279 -0.00014 0.00410 0.00298 0.00707 -0.00572 D37 2.10840 -0.00008 0.00414 0.00328 0.00742 2.11583 D38 -2.13654 -0.00035 0.00324 -0.00094 0.00230 -2.13425 D39 3.10933 0.00030 -0.00832 0.00733 -0.00100 3.10833 D40 -1.05266 0.00036 -0.00827 0.00763 -0.00065 -1.05331 D41 0.98558 0.00008 -0.00918 0.00341 -0.00578 0.97980 D42 0.00627 -0.00001 -0.00168 -0.01067 -0.01236 -0.00609 D43 -2.06233 -0.00017 -0.00109 -0.01028 -0.01137 -2.07370 D44 2.07946 -0.00004 -0.00062 -0.00748 -0.00811 2.07135 D45 -2.06404 0.00004 -0.00156 -0.00889 -0.01045 -2.07449 D46 2.15055 -0.00013 -0.00097 -0.00849 -0.00947 2.14108 D47 0.00915 0.00000 -0.00050 -0.00570 -0.00620 0.00295 D48 2.07747 0.00018 -0.00114 -0.00597 -0.00710 2.07037 D49 0.00888 0.00001 -0.00054 -0.00557 -0.00612 0.00276 D50 -2.13252 0.00014 -0.00007 -0.00278 -0.00285 -2.13537 Item Value Threshold Converged? Maximum Force 0.005837 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.085591 0.001800 NO RMS Displacement 0.024660 0.001200 NO Predicted change in Energy=-1.682721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.521521 -2.007611 2.057412 2 6 0 0.664482 -1.174290 2.693448 3 7 0 0.420742 -0.062520 2.004836 4 7 0 1.167469 -0.263685 0.920795 5 7 0 1.833524 -1.414984 0.925826 6 6 0 1.249731 0.687205 -0.189450 7 6 0 -0.365316 -0.106132 -1.923590 8 7 0 0.007545 0.788700 -0.911408 9 6 0 -0.918177 1.821034 -0.701385 10 6 0 -1.715241 0.338751 -2.459537 11 6 0 -2.074394 1.603959 -1.663120 12 8 0 0.308395 -1.057944 -2.261036 13 8 0 -0.759436 2.719683 0.098527 14 1 0 0.224212 -1.381739 3.656682 15 1 0 1.490612 1.667950 0.218402 16 1 0 2.037933 0.325687 -0.847940 17 1 0 -1.621148 0.518795 -3.533477 18 1 0 -2.433760 -0.474303 -2.327222 19 1 0 -2.993941 1.499351 -1.081342 20 1 0 -2.184752 2.492893 -2.289419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.354062 0.000000 3 N 2.235590 1.330274 0.000000 4 N 2.111524 2.055358 1.331621 0.000000 5 N 1.314930 2.132858 2.233691 1.330092 0.000000 6 C 3.519133 3.481204 2.462560 1.464105 2.450276 7 C 4.798350 4.849587 4.006535 3.234931 3.829774 8 N 4.350330 4.156908 3.065907 2.410374 3.400860 9 C 5.312402 4.796005 3.558667 3.365626 4.548789 10 C 6.031987 5.874149 4.965286 4.483256 5.208646 11 C 6.310024 5.848059 4.738856 4.546909 5.575704 12 O 4.585034 4.968627 4.381912 3.390118 3.550998 13 O 5.602438 4.891235 3.573162 3.645486 4.950084 14 H 2.152299 1.079209 2.123101 3.102395 3.169947 15 H 4.110069 3.858325 2.707489 2.080623 3.181591 16 H 3.761919 4.083838 3.302173 2.057545 2.493585 17 H 6.893267 6.845819 5.931285 5.313115 5.963190 18 H 6.100844 5.941062 5.204274 4.854155 5.447652 19 H 6.522267 5.897580 4.860452 4.943094 5.985523 20 H 7.272273 6.811412 5.635545 5.398295 6.461877 6 7 8 9 10 6 C 0.000000 7 C 2.499001 0.000000 8 N 1.440330 1.401521 0.000000 9 C 2.499494 2.348065 1.402421 0.000000 10 C 3.750436 1.519031 2.359480 2.433839 0.000000 11 C 3.749926 2.431707 2.358853 1.519504 1.537537 12 O 2.867600 1.213962 2.306967 3.496499 2.466832 13 O 2.872394 3.497073 2.310179 1.213520 3.622995 14 H 4.486084 5.754490 5.062133 5.527708 6.643018 15 H 1.089140 3.343646 2.061319 2.582964 4.383562 16 H 1.088838 2.668164 2.083479 3.316041 4.084572 17 H 4.410536 2.135270 3.098505 3.195424 1.092985 18 H 4.414440 2.139375 3.091873 3.195139 1.093085 19 H 4.411780 3.193215 3.089146 2.134630 2.209409 20 H 4.412036 3.193604 3.099897 2.139500 2.211269 11 12 13 14 15 11 C 0.000000 12 O 3.622280 0.000000 13 O 2.465230 4.580204 0.000000 14 H 6.519070 5.927167 5.518124 0.000000 15 H 4.031561 3.869851 2.486609 4.767194 0.000000 16 H 4.382891 2.627275 3.801617 5.147476 1.799532 17 H 2.209354 2.797918 4.333349 7.662621 5.008013 18 H 2.211187 2.804359 4.346168 6.610246 5.144914 19 H 1.093149 4.340145 2.806122 6.411400 4.672149 20 H 1.092993 4.338783 2.790206 7.494798 4.525262 16 17 18 19 20 16 H 0.000000 17 H 4.542936 0.000000 18 H 4.777478 1.761145 0.000000 19 H 5.172207 2.976410 2.400277 0.000000 20 H 4.960415 2.400499 2.977867 1.761069 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.348398 -0.555105 -0.455503 2 6 0 -2.987313 0.654571 -0.945183 3 7 0 -1.849574 1.103286 -0.421892 4 7 0 -1.537213 0.107003 0.404586 5 7 0 -2.412842 -0.894205 0.404024 6 6 0 -0.334327 0.098816 1.239212 7 6 0 1.380600 -1.229456 -0.001643 8 7 0 0.869900 -0.007226 0.456179 9 6 0 1.667014 1.097701 0.123715 10 6 0 2.663608 -0.938807 -0.761161 11 6 0 2.854035 0.584403 -0.674031 12 8 0 0.841686 -2.299238 0.195442 13 8 0 1.421268 2.236176 0.464469 14 1 0 -3.557271 1.202954 -1.679428 15 1 0 -0.299655 1.033652 1.796981 16 1 0 -0.425909 -0.758220 1.904547 17 1 0 3.477785 -1.501289 -0.297109 18 1 0 2.558315 -1.303754 -1.786130 19 1 0 2.852781 1.074564 -1.651127 20 1 0 3.775526 0.876964 -0.164230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5167956 0.5946629 0.4886824 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.7090473694 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 -3.348398 -0.555105 -0.455503 2 C 2 1.925 1.100 -2.987313 0.654571 -0.945183 3 N 3 1.830 1.100 -1.849574 1.103286 -0.421892 4 N 4 1.830 1.100 -1.537213 0.107003 0.404586 5 N 5 1.830 1.100 -2.412842 -0.894205 0.404024 6 C 6 1.925 1.100 -0.334327 0.098816 1.239212 7 C 7 1.925 1.100 1.380600 -1.229456 -0.001643 8 N 8 1.830 1.100 0.869900 -0.007226 0.456179 9 C 9 1.925 1.100 1.667014 1.097701 0.123715 10 C 10 1.925 1.100 2.663608 -0.938807 -0.761161 11 C 11 1.925 1.100 2.854035 0.584403 -0.674031 12 O 12 1.750 1.100 0.841686 -2.299238 0.195442 13 O 13 1.750 1.100 1.421268 2.236176 0.464469 14 H 14 1.443 1.100 -3.557271 1.202954 -1.679428 15 H 15 1.443 1.100 -0.299655 1.033652 1.796981 16 H 16 1.443 1.100 -0.425909 -0.758220 1.904547 17 H 17 1.443 1.100 3.477785 -1.501289 -0.297109 18 H 18 1.443 1.100 2.558315 -1.303754 -1.786130 19 H 19 1.443 1.100 2.852781 1.074564 -1.651127 20 H 20 1.443 1.100 3.775526 0.876964 -0.164230 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=359820269. Error on total polarization charges = 0.00559 SCF Done: E(RB3LYP) = -657.063804570 A.U. after 11 cycles Convg = 0.3066D-08 -V/T = 2.0091 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001077559 0.000421273 -0.001655850 2 6 -0.001276047 0.001692493 0.000266085 3 7 0.001124283 -0.002189900 0.000148713 4 7 0.000565702 0.000631729 -0.000937250 5 7 -0.001310461 -0.000755731 0.001734144 6 6 -0.000445601 0.000335515 0.000504025 7 6 -0.000880278 -0.001570996 0.001747595 8 7 -0.000061791 -0.000353594 -0.000275446 9 6 0.001425300 0.001616211 -0.002047956 10 6 0.000571546 0.000639033 -0.000604719 11 6 -0.000454556 -0.000645031 0.000928767 12 8 0.000298980 0.000610811 -0.000703651 13 8 -0.000674847 -0.000420553 0.000808098 14 1 0.000096735 -0.000147880 0.000078427 15 1 0.000113814 0.000337203 -0.000270341 16 1 -0.000133806 -0.000200845 0.000274502 17 1 -0.000232840 0.000001390 -0.000152848 18 1 0.000246725 -0.000100880 0.000106712 19 1 -0.000283940 0.000031724 -0.000146571 20 1 0.000233523 0.000068027 0.000197564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002189900 RMS 0.000847395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001416033 RMS 0.000330938 Search for a local minimum. Step number 11 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.70D-04 DEPred=-1.68D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 1.41D-01 DXNew= 4.0363D+00 4.2256D-01 Trust test= 1.01D+00 RLast= 1.41D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00406 0.00862 0.01157 0.01343 Eigenvalues --- 0.01706 0.01747 0.03163 0.03228 0.03560 Eigenvalues --- 0.03962 0.05037 0.05277 0.05549 0.05797 Eigenvalues --- 0.06483 0.06878 0.08532 0.08611 0.08944 Eigenvalues --- 0.10319 0.11417 0.13197 0.15674 0.22401 Eigenvalues --- 0.22670 0.23832 0.24524 0.24944 0.24993 Eigenvalues --- 0.25663 0.26030 0.26998 0.29442 0.30408 Eigenvalues --- 0.31651 0.32054 0.32083 0.32162 0.32190 Eigenvalues --- 0.32224 0.33696 0.35138 0.37545 0.39203 Eigenvalues --- 0.44280 0.49268 0.49477 0.52125 0.62654 Eigenvalues --- 0.71951 0.84924 1.01072 1.01272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-3.42009769D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99480 0.00520 Iteration 1 RMS(Cart)= 0.04893742 RMS(Int)= 0.00245306 Iteration 2 RMS(Cart)= 0.00238885 RMS(Int)= 0.00005441 Iteration 3 RMS(Cart)= 0.00000697 RMS(Int)= 0.00005425 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005425 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55881 0.00061 -0.00005 0.00448 0.00443 2.56323 R2 2.48486 -0.00142 0.00006 -0.00741 -0.00736 2.47750 R3 2.51385 -0.00137 0.00004 -0.00520 -0.00516 2.50869 R4 2.03941 0.00006 0.00000 0.00003 0.00003 2.03944 R5 2.51640 -0.00032 0.00004 -0.00308 -0.00304 2.51336 R6 2.51351 -0.00019 0.00000 -0.00016 -0.00016 2.51335 R7 2.76676 -0.00006 -0.00002 -0.00129 -0.00131 2.76544 R8 2.72183 -0.00011 -0.00001 0.00306 0.00305 2.72488 R9 2.05818 0.00023 0.00000 0.00010 0.00010 2.05827 R10 2.05761 -0.00020 0.00000 -0.00037 -0.00037 2.05723 R11 2.64849 -0.00008 -0.00001 0.00078 0.00082 2.64931 R12 2.87055 -0.00008 0.00000 -0.00031 -0.00028 2.87027 R13 2.29406 -0.00012 0.00001 -0.00072 -0.00071 2.29334 R14 2.65019 0.00017 -0.00001 0.00064 0.00063 2.65083 R15 2.87145 -0.00016 0.00000 -0.00064 -0.00069 2.87076 R16 2.29322 0.00013 0.00001 -0.00031 -0.00030 2.29292 R17 2.90552 0.00010 0.00003 -0.00211 -0.00212 2.90341 R18 2.06544 0.00013 -0.00001 0.00118 0.00117 2.06662 R19 2.06563 -0.00008 -0.00001 0.00056 0.00056 2.06619 R20 2.06575 0.00016 -0.00001 0.00104 0.00104 2.06679 R21 2.06546 -0.00008 -0.00001 0.00069 0.00068 2.06614 A1 1.85151 0.00004 0.00002 -0.00062 -0.00061 1.85091 A2 1.96834 -0.00060 0.00001 -0.00306 -0.00305 1.96530 A3 2.16417 0.00012 0.00002 -0.00180 -0.00177 2.16239 A4 2.15067 0.00048 -0.00003 0.00485 0.00481 2.15549 A5 1.76441 0.00090 -0.00002 0.00432 0.00430 1.76871 A6 1.99160 -0.00089 0.00002 -0.00403 -0.00401 1.98758 A7 2.15402 0.00029 -0.00001 -0.00032 -0.00034 2.15368 A8 2.13755 0.00060 -0.00001 0.00431 0.00429 2.14184 A9 1.84891 0.00055 -0.00003 0.00338 0.00336 1.85227 A10 1.95779 0.00014 0.00000 0.00232 0.00232 1.96011 A11 1.88945 0.00032 0.00007 -0.00596 -0.00589 1.88356 A12 1.85838 -0.00035 -0.00003 0.00062 0.00059 1.85897 A13 1.89124 -0.00006 0.00001 -0.00096 -0.00094 1.89030 A14 1.92258 -0.00005 0.00000 -0.00194 -0.00194 1.92064 A15 1.94480 0.00000 -0.00006 0.00605 0.00599 1.95079 A16 1.87994 -0.00011 0.00000 -0.00023 -0.00043 1.87951 A17 2.15760 0.00019 0.00000 0.00098 0.00063 2.15823 A18 2.24560 -0.00007 0.00000 -0.00034 -0.00069 2.24491 A19 2.14892 -0.00013 -0.00002 0.00217 0.00211 2.15103 A20 2.14848 0.00001 0.00001 -0.00161 -0.00163 2.14685 A21 1.98507 0.00012 0.00001 -0.00069 -0.00062 1.98445 A22 1.87793 -0.00009 0.00000 0.00020 0.00015 1.87808 A23 2.16214 0.00029 0.00001 -0.00001 0.00000 2.16215 A24 2.24277 -0.00018 -0.00001 0.00005 0.00004 2.24282 A25 1.83986 0.00008 -0.00001 0.00081 0.00081 1.84067 A26 1.89485 0.00023 0.00001 0.00219 0.00220 1.89705 A27 1.90033 -0.00033 -0.00002 -0.00263 -0.00265 1.89768 A28 1.97525 -0.00006 -0.00001 0.00096 0.00095 1.97620 A29 1.97776 0.00008 -0.00001 0.00082 0.00080 1.97857 A30 1.87345 -0.00001 0.00002 -0.00214 -0.00211 1.87134 A31 1.84176 0.00000 0.00000 0.00019 0.00011 1.84187 A32 1.89326 0.00030 0.00001 0.00151 0.00154 1.89479 A33 1.90003 -0.00033 -0.00001 -0.00153 -0.00151 1.89852 A34 1.97515 -0.00006 0.00000 0.00135 0.00136 1.97650 A35 1.97798 0.00012 -0.00001 0.00078 0.00079 1.97877 A36 1.87324 -0.00003 0.00002 -0.00227 -0.00226 1.87098 D1 -0.00337 -0.00009 0.00000 -0.00044 -0.00045 -0.00382 D2 3.14063 -0.00002 0.00000 0.00192 0.00192 -3.14063 D3 0.00232 0.00015 0.00001 -0.00034 -0.00033 0.00199 D4 0.00281 -0.00001 -0.00001 0.00101 0.00101 0.00382 D5 -3.14118 -0.00009 -0.00001 -0.00134 -0.00136 3.14065 D6 -0.00129 0.00012 0.00001 -0.00127 -0.00126 -0.00255 D7 3.13381 0.00004 -0.00009 -0.00756 -0.00763 3.12618 D8 -0.00067 -0.00018 -0.00002 0.00105 0.00104 0.00037 D9 -3.13584 -0.00010 0.00009 0.00730 0.00739 -3.12846 D10 -1.18053 -0.00021 0.00027 -0.11189 -0.11162 -1.29215 D11 0.90537 0.00001 0.00034 -0.11557 -0.11523 0.79014 D12 2.99834 -0.00001 0.00029 -0.11127 -0.11097 2.88737 D13 1.95403 -0.00030 0.00016 -0.11873 -0.11858 1.83545 D14 -2.24325 -0.00008 0.00022 -0.12241 -0.12219 -2.36544 D15 -0.15028 -0.00010 0.00018 -0.11810 -0.11793 -0.26822 D16 -1.45683 0.00021 0.00012 -0.01200 -0.01189 -1.46871 D17 1.72784 0.00022 0.00011 -0.00802 -0.00791 1.71993 D18 2.74150 -0.00024 0.00002 -0.00539 -0.00538 2.73613 D19 -0.35701 -0.00023 0.00001 -0.00142 -0.00140 -0.35842 D20 0.60990 -0.00017 0.00008 -0.01103 -0.01096 0.59894 D21 -2.48861 -0.00016 0.00007 -0.00706 -0.00698 -2.49560 D22 -3.12326 0.00011 0.00004 0.01726 0.01731 -3.10596 D23 -0.02109 0.00010 0.00005 0.01359 0.01364 -0.00745 D24 0.02821 -0.00045 -0.00009 -0.02487 -0.02498 0.00323 D25 3.13038 -0.00046 -0.00008 -0.02854 -0.02865 3.10174 D26 0.01590 -0.00035 -0.00007 -0.02048 -0.02055 -0.00465 D27 2.13734 -0.00025 -0.00007 -0.01773 -0.01779 2.11955 D28 -2.11144 -0.00032 -0.00005 -0.02050 -0.02055 -2.13199 D29 -3.13623 0.00025 0.00007 0.02447 0.02451 -3.11172 D30 -1.01479 0.00035 0.00006 0.02722 0.02727 -0.98752 D31 1.01961 0.00028 0.00009 0.02444 0.02452 1.04413 D32 3.11922 0.00019 0.00000 -0.00407 -0.00407 3.11515 D33 0.00359 -0.00049 -0.00004 -0.01331 -0.01335 -0.00976 D34 0.01703 0.00020 -0.00001 -0.00049 -0.00051 0.01653 D35 -3.09859 -0.00048 -0.00005 -0.00974 -0.00979 -3.10838 D36 -0.00572 -0.00041 -0.00004 -0.01251 -0.01254 -0.01826 D37 2.11583 -0.00033 -0.00004 -0.01002 -0.01006 2.10577 D38 -2.13425 -0.00037 -0.00001 -0.01272 -0.01272 -2.14697 D39 3.10833 0.00032 0.00001 -0.00270 -0.00270 3.10563 D40 -1.05331 0.00040 0.00000 -0.00021 -0.00021 -1.05353 D41 0.97980 0.00036 0.00003 -0.00291 -0.00288 0.97692 D42 -0.00609 0.00045 0.00006 0.01975 0.01982 0.01373 D43 -2.07370 0.00013 0.00006 0.01706 0.01713 -2.05657 D44 2.07135 0.00012 0.00004 0.01844 0.01848 2.08983 D45 -2.07449 0.00015 0.00005 0.01605 0.01610 -2.05839 D46 2.14108 -0.00018 0.00005 0.01335 0.01341 2.15449 D47 0.00295 -0.00019 0.00003 0.01473 0.01476 0.01771 D48 2.07037 0.00015 0.00004 0.01752 0.01755 2.08792 D49 0.00276 -0.00018 0.00003 0.01482 0.01486 0.01762 D50 -2.13537 -0.00019 0.00001 0.01620 0.01621 -2.11916 Item Value Threshold Converged? Maximum Force 0.001416 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.208252 0.001800 NO RMS Displacement 0.049121 0.001200 NO Predicted change in Energy=-1.070906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.439692 -2.045053 2.030480 2 6 0 0.702386 -1.145459 2.728294 3 7 0 0.513200 -0.013538 2.060966 4 7 0 1.162214 -0.266347 0.927917 5 7 0 1.723322 -1.471478 0.886196 6 6 0 1.242390 0.682413 -0.183386 7 6 0 -0.362850 -0.107454 -1.932809 8 7 0 0.000917 0.780036 -0.910306 9 6 0 -0.931194 1.806241 -0.696299 10 6 0 -1.702669 0.348218 -2.484403 11 6 0 -2.080526 1.592723 -1.666473 12 8 0 0.329277 -1.036116 -2.295211 13 8 0 -0.785744 2.692945 0.119079 14 1 0 0.314366 -1.324687 3.719277 15 1 0 1.475191 1.663122 0.229353 16 1 0 2.032346 0.323037 -0.840623 17 1 0 -1.590756 0.552038 -3.553004 18 1 0 -2.420291 -0.470631 -2.384489 19 1 0 -3.002667 1.467936 -1.091790 20 1 0 -2.198603 2.492855 -2.275769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.356404 0.000000 3 N 2.233018 1.327541 0.000000 4 N 2.111027 2.055636 1.330011 0.000000 5 N 1.311038 2.131179 2.229365 1.330009 0.000000 6 C 3.518409 3.480030 2.460321 1.463410 2.452458 7 C 4.765618 4.892655 4.089807 3.245739 3.762906 8 N 4.324283 4.176004 3.117796 2.413005 3.356101 9 C 5.280994 4.807178 3.605604 3.363936 4.504907 10 C 5.998862 5.931912 5.069647 4.497686 5.139032 11 C 6.268398 5.878454 4.816772 4.549986 5.511325 12 O 4.578491 5.038529 4.478367 3.416853 3.500607 13 O 5.572669 4.874001 3.575364 3.634030 4.922022 14 H 2.153444 1.079226 2.123356 3.103323 3.167499 15 H 4.122606 3.837977 2.662972 2.075764 3.212278 16 H 3.768597 4.081966 3.292461 2.057240 2.509518 17 H 6.863220 6.898892 6.021890 5.322335 5.897815 18 H 6.072086 6.028853 5.345688 4.883453 5.372951 19 H 6.467164 5.928768 4.949338 4.942994 5.906568 20 H 7.236959 6.833280 5.695889 5.401101 6.410573 6 7 8 9 10 6 C 0.000000 7 C 2.502233 0.000000 8 N 1.441943 1.401955 0.000000 9 C 2.500108 2.348233 1.402757 0.000000 10 C 3.752298 1.518884 2.359333 2.432759 0.000000 11 C 3.750998 2.431449 2.358952 1.519142 1.536416 12 O 2.871746 1.213585 2.307421 3.496327 2.465965 13 O 2.871768 3.497330 2.310344 1.213359 3.621686 14 H 4.485583 5.821199 5.095208 5.554408 6.734440 15 H 1.089192 3.344888 2.062073 2.582248 4.380894 16 H 1.088642 2.667425 2.083364 3.317121 4.080807 17 H 4.404320 2.137221 3.093421 3.188856 1.093606 18 H 4.426014 2.137516 3.098328 3.201803 1.093379 19 H 4.411661 3.187130 3.086691 2.135851 2.209781 20 H 4.415450 3.201440 3.104211 2.138338 2.211096 11 12 13 14 15 11 C 0.000000 12 O 3.621223 0.000000 13 O 2.464781 4.580170 0.000000 14 H 6.576708 6.021425 5.505727 0.000000 15 H 4.030166 3.869421 2.486870 4.738574 0.000000 16 H 4.382904 2.619840 3.805144 5.143844 1.803080 17 H 2.209501 2.791201 4.326166 7.748397 4.994072 18 H 2.210976 2.808535 4.352908 6.742680 5.153625 19 H 1.093699 4.338243 2.807417 6.476713 4.672764 20 H 1.093353 4.340990 2.787741 7.538515 4.523367 16 17 18 19 20 16 H 0.000000 17 H 4.531701 0.000000 18 H 4.779059 1.760513 0.000000 19 H 5.169645 2.981599 2.401724 0.000000 20 H 4.966758 2.401578 2.973754 1.760336 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.302242 -0.615926 -0.512574 2 6 0 -3.032440 0.659643 -0.886688 3 7 0 -1.931121 1.135869 -0.318647 4 7 0 -1.542043 0.094385 0.411326 5 7 0 -2.343865 -0.962122 0.312339 6 6 0 -0.334221 0.096069 1.237601 7 6 0 1.397177 -1.219485 -0.000439 8 7 0 0.868787 -0.001020 0.448587 9 6 0 1.649399 1.112768 0.105295 10 6 0 2.684452 -0.916871 -0.747671 11 6 0 2.842502 0.610290 -0.689572 12 8 0 0.890790 -2.297981 0.230230 13 8 0 1.382543 2.251389 0.428668 14 1 0 -3.645849 1.229735 -1.567462 15 1 0 -0.306778 1.034897 1.789133 16 1 0 -0.413816 -0.761355 1.903655 17 1 0 3.505065 -1.454122 -0.264007 18 1 0 2.598900 -1.305495 -1.766066 19 1 0 2.828313 1.083530 -1.675482 20 1 0 3.759676 0.932753 -0.189342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5096249 0.5971980 0.4865431 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.5456493524 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 -3.302242 -0.615926 -0.512574 2 C 2 1.925 1.100 -3.032440 0.659643 -0.886688 3 N 3 1.830 1.100 -1.931121 1.135869 -0.318647 4 N 4 1.830 1.100 -1.542043 0.094385 0.411326 5 N 5 1.830 1.100 -2.343865 -0.962122 0.312339 6 C 6 1.925 1.100 -0.334221 0.096069 1.237601 7 C 7 1.925 1.100 1.397177 -1.219485 -0.000439 8 N 8 1.830 1.100 0.868787 -0.001020 0.448587 9 C 9 1.925 1.100 1.649399 1.112768 0.105295 10 C 10 1.925 1.100 2.684452 -0.916871 -0.747671 11 C 11 1.925 1.100 2.842502 0.610290 -0.689572 12 O 12 1.750 1.100 0.890790 -2.297981 0.230230 13 O 13 1.750 1.100 1.382543 2.251389 0.428668 14 H 14 1.443 1.100 -3.645849 1.229735 -1.567462 15 H 15 1.443 1.100 -0.306778 1.034897 1.789133 16 H 16 1.443 1.100 -0.413816 -0.761355 1.903655 17 H 17 1.443 1.100 3.505065 -1.454122 -0.264007 18 H 18 1.443 1.100 2.598900 -1.305495 -1.766066 19 H 19 1.443 1.100 2.828313 1.083530 -1.675482 20 H 20 1.443 1.100 3.759676 0.932753 -0.189342 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=359743451. Error on total polarization charges = 0.00560 SCF Done: E(RB3LYP) = -657.063826628 A.U. after 11 cycles Convg = 0.4964D-08 -V/T = 2.0091 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000183960 0.000112148 0.000720108 2 6 -0.000024521 -0.000368878 0.000486215 3 7 -0.001387376 0.000330724 0.001156026 4 7 0.001077886 0.000657079 -0.000910533 5 7 0.000593717 -0.000887465 -0.001428889 6 6 -0.000998119 -0.000229669 0.000568535 7 6 0.002000593 0.002608812 -0.002108791 8 7 -0.000531492 -0.000718881 0.000689212 9 6 0.000766538 0.000224724 -0.001022587 10 6 -0.000748607 -0.001251793 0.000218850 11 6 -0.000752667 0.000330471 0.000675205 12 8 -0.000473442 -0.001188049 0.000612047 13 8 -0.000270370 0.000194187 0.000578363 14 1 0.000023876 0.000121993 0.000009595 15 1 0.000448713 0.000019760 -0.000546856 16 1 -0.000102568 0.000155408 -0.000068367 17 1 0.000291986 -0.000082450 0.000370348 18 1 -0.000109806 0.000247005 0.000007112 19 1 0.000155972 -0.000077469 -0.000148677 20 1 0.000223645 -0.000197657 0.000143085 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608812 RMS 0.000777615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001735201 RMS 0.000322428 Search for a local minimum. Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -2.21D-05 DEPred=-1.07D-04 R= 2.06D-01 Trust test= 2.06D-01 RLast= 3.00D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.00413 0.00810 0.01169 0.01586 Eigenvalues --- 0.01732 0.01987 0.03205 0.03482 0.03556 Eigenvalues --- 0.04000 0.04966 0.05270 0.05559 0.05787 Eigenvalues --- 0.06428 0.07103 0.08549 0.08622 0.09008 Eigenvalues --- 0.10354 0.11420 0.13152 0.15572 0.21987 Eigenvalues --- 0.22666 0.23268 0.24528 0.24944 0.24982 Eigenvalues --- 0.25561 0.26087 0.27173 0.29444 0.30409 Eigenvalues --- 0.31670 0.32082 0.32121 0.32162 0.32189 Eigenvalues --- 0.32220 0.33685 0.35120 0.37418 0.38673 Eigenvalues --- 0.44561 0.49310 0.49844 0.52280 0.62872 Eigenvalues --- 0.71830 0.85269 1.01091 1.01479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.87772534D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54813 0.51298 -0.06112 Iteration 1 RMS(Cart)= 0.01296237 RMS(Int)= 0.00015669 Iteration 2 RMS(Cart)= 0.00015375 RMS(Int)= 0.00000609 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000609 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56323 0.00023 -0.00147 0.00034 -0.00113 2.56210 R2 2.47750 0.00099 0.00263 -0.00065 0.00198 2.47948 R3 2.50869 0.00025 0.00190 -0.00098 0.00092 2.50961 R4 2.03944 -0.00002 -0.00004 0.00011 0.00007 2.03951 R5 2.51336 0.00174 0.00096 0.00109 0.00205 2.51540 R6 2.51335 0.00088 0.00003 0.00049 0.00052 2.51387 R7 2.76544 0.00005 0.00084 -0.00071 0.00013 2.76557 R8 2.72488 -0.00048 -0.00127 -0.00022 -0.00149 2.72339 R9 2.05827 -0.00009 -0.00006 0.00012 0.00006 2.05833 R10 2.05723 -0.00008 0.00018 -0.00027 -0.00008 2.05715 R11 2.64931 -0.00013 -0.00023 -0.00022 -0.00046 2.64885 R12 2.87027 0.00007 0.00010 -0.00001 0.00008 2.87036 R13 2.29334 0.00046 0.00023 0.00013 0.00036 2.29370 R14 2.65083 -0.00004 -0.00021 0.00002 -0.00020 2.65063 R15 2.87076 -0.00006 0.00027 -0.00030 -0.00002 2.87074 R16 2.29292 0.00050 0.00007 0.00026 0.00033 2.29324 R17 2.90341 0.00040 0.00066 0.00075 0.00142 2.90482 R18 2.06662 -0.00035 -0.00045 -0.00017 -0.00062 2.06600 R19 2.06619 -0.00011 -0.00016 -0.00018 -0.00034 2.06585 R20 2.06679 -0.00020 -0.00039 -0.00011 -0.00050 2.06629 R21 2.06614 -0.00027 -0.00022 -0.00025 -0.00047 2.06567 A1 1.85091 0.00068 0.00006 0.00122 0.00128 1.85219 A2 1.96530 -0.00002 0.00124 -0.00163 -0.00039 1.96490 A3 2.16239 0.00012 0.00053 0.00047 0.00100 2.16339 A4 2.15549 -0.00009 -0.00177 0.00116 -0.00061 2.15488 A5 1.76871 -0.00003 -0.00172 0.00195 0.00022 1.76893 A6 1.98758 -0.00001 0.00162 -0.00179 -0.00017 1.98742 A7 2.15368 0.00005 0.00027 0.00051 0.00078 2.15446 A8 2.14184 -0.00003 -0.00185 0.00123 -0.00062 2.14123 A9 1.85227 -0.00061 -0.00120 0.00025 -0.00095 1.85132 A10 1.96011 0.00013 -0.00101 0.00113 0.00012 1.96022 A11 1.88356 0.00024 0.00181 0.00230 0.00410 1.88767 A12 1.85897 0.00007 0.00008 -0.00112 -0.00103 1.85793 A13 1.89030 -0.00002 0.00026 0.00104 0.00129 1.89159 A14 1.92064 -0.00019 0.00085 -0.00194 -0.00110 1.91954 A15 1.95079 -0.00024 -0.00203 -0.00138 -0.00341 1.94738 A16 1.87951 -0.00010 0.00018 -0.00033 -0.00015 1.87936 A17 2.15823 0.00027 -0.00030 0.00102 0.00075 2.15898 A18 2.24491 -0.00014 0.00035 -0.00045 -0.00008 2.24483 A19 2.15103 -0.00019 -0.00069 -0.00038 -0.00107 2.14996 A20 2.14685 -0.00004 0.00060 -0.00016 0.00044 2.14729 A21 1.98445 0.00023 0.00015 0.00047 0.00061 1.98507 A22 1.87808 -0.00005 -0.00004 -0.00018 -0.00021 1.87787 A23 2.16215 0.00020 -0.00015 0.00089 0.00074 2.16289 A24 2.24282 -0.00014 0.00009 -0.00055 -0.00046 2.24236 A25 1.84067 -0.00003 -0.00030 0.00006 -0.00022 1.84045 A26 1.89705 -0.00030 -0.00116 -0.00010 -0.00127 1.89578 A27 1.89768 0.00029 0.00138 -0.00041 0.00096 1.89864 A28 1.97620 0.00018 -0.00035 0.00037 0.00001 1.97621 A29 1.97857 -0.00021 -0.00026 -0.00027 -0.00053 1.97804 A30 1.87134 0.00006 0.00069 0.00031 0.00101 1.87234 A31 1.84187 -0.00005 -0.00001 -0.00013 -0.00012 1.84175 A32 1.89479 0.00008 -0.00078 0.00052 -0.00027 1.89452 A33 1.89852 -0.00006 0.00079 -0.00081 -0.00002 1.89849 A34 1.97650 -0.00010 -0.00057 0.00014 -0.00044 1.97607 A35 1.97877 0.00006 -0.00018 -0.00010 -0.00029 1.97848 A36 1.87098 0.00007 0.00075 0.00035 0.00110 1.87208 D1 -0.00382 -0.00001 0.00025 -0.00012 0.00013 -0.00369 D2 -3.14063 -0.00001 -0.00090 0.00033 -0.00057 -3.14120 D3 0.00199 0.00014 0.00000 0.00153 0.00153 0.00352 D4 0.00382 -0.00012 -0.00038 -0.00131 -0.00169 0.00213 D5 3.14065 -0.00012 0.00077 -0.00176 -0.00100 3.13966 D6 -0.00255 0.00021 0.00039 0.00235 0.00275 0.00020 D7 3.12618 0.00005 0.00453 -0.00247 0.00205 3.12823 D8 0.00037 -0.00023 -0.00026 -0.00255 -0.00281 -0.00245 D9 -3.12846 -0.00006 -0.00437 0.00224 -0.00213 -3.13058 D10 -1.29215 0.00005 0.04721 -0.01745 0.02976 -1.26239 D11 0.79014 0.00027 0.04809 -0.01398 0.03411 0.82425 D12 2.88737 0.00016 0.04671 -0.01500 0.03171 2.91907 D13 1.83545 -0.00013 0.05171 -0.02271 0.02900 1.86445 D14 -2.36544 0.00009 0.05259 -0.01925 0.03335 -2.33209 D15 -0.26822 -0.00002 0.05121 -0.02026 0.03095 -0.23726 D16 -1.46871 -0.00003 0.00399 -0.00717 -0.00318 -1.47190 D17 1.71993 0.00002 0.00231 -0.00514 -0.00282 1.71711 D18 2.73613 -0.00040 0.00219 -0.01139 -0.00919 2.72693 D19 -0.35842 -0.00036 0.00052 -0.00935 -0.00883 -0.36725 D20 0.59894 0.00002 0.00401 -0.00914 -0.00513 0.59381 D21 -2.49560 0.00007 0.00234 -0.00711 -0.00477 -2.50037 D22 -3.10596 -0.00046 -0.00830 -0.00424 -0.01255 -3.11851 D23 -0.00745 -0.00051 -0.00676 -0.00612 -0.01289 -0.02034 D24 0.00323 0.00045 0.01233 0.00313 0.01548 0.01871 D25 3.10174 0.00040 0.01388 0.00125 0.01514 3.11688 D26 -0.00465 0.00039 0.01011 0.00269 0.01280 0.00815 D27 2.11955 0.00043 0.00891 0.00310 0.01201 2.13156 D28 -2.13199 0.00050 0.00985 0.00319 0.01304 -2.11895 D29 -3.11172 -0.00058 -0.01188 -0.00520 -0.01707 -3.12878 D30 -0.98752 -0.00054 -0.01308 -0.00479 -0.01786 -1.00537 D31 1.04413 -0.00047 -0.01214 -0.00470 -0.01683 1.02730 D32 3.11515 0.00035 0.00183 0.00505 0.00689 3.12203 D33 -0.00976 -0.00003 0.00649 -0.00444 0.00205 -0.00771 D34 0.01653 0.00040 0.00033 0.00693 0.00726 0.02379 D35 -3.10838 0.00002 0.00498 -0.00256 0.00243 -3.10595 D36 -0.01826 -0.00012 0.00610 -0.00471 0.00138 -0.01687 D37 2.10577 -0.00023 0.00500 -0.00434 0.00066 2.10643 D38 -2.14697 -0.00014 0.00589 -0.00408 0.00180 -2.14516 D39 3.10563 0.00029 0.00116 0.00537 0.00652 3.11215 D40 -1.05353 0.00018 0.00006 0.00574 0.00580 -1.04773 D41 0.97692 0.00027 0.00095 0.00600 0.00694 0.98387 D42 0.01373 -0.00016 -0.00971 0.00122 -0.00849 0.00524 D43 -2.05657 -0.00017 -0.00844 0.00059 -0.00785 -2.06442 D44 2.08983 -0.00023 -0.00885 0.00009 -0.00876 2.08107 D45 -2.05839 0.00012 -0.00791 0.00110 -0.00681 -2.06520 D46 2.15449 0.00011 -0.00664 0.00047 -0.00616 2.14833 D47 0.01771 0.00004 -0.00705 -0.00003 -0.00708 0.01063 D48 2.08792 0.00006 -0.00837 0.00061 -0.00776 2.08017 D49 0.01762 0.00005 -0.00709 -0.00002 -0.00711 0.01052 D50 -2.11916 -0.00002 -0.00750 -0.00052 -0.00802 -2.12718 Item Value Threshold Converged? Maximum Force 0.001735 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.053147 0.001800 NO RMS Displacement 0.012964 0.001200 NO Predicted change in Energy=-5.976487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.456377 -2.035305 2.037773 2 6 0 0.688416 -1.150562 2.720181 3 7 0 0.486888 -0.024171 2.046173 4 7 0 1.163071 -0.265033 0.925203 5 7 0 1.748691 -1.459118 0.895789 6 6 0 1.245807 0.683331 -0.186341 7 6 0 -0.357317 -0.101165 -1.937788 8 7 0 0.005456 0.783945 -0.913205 9 6 0 -0.925885 1.810406 -0.697761 10 6 0 -1.704931 0.345607 -2.477674 11 6 0 -2.079209 1.593926 -1.662506 12 8 0 0.327430 -1.038828 -2.291571 13 8 0 -0.780095 2.696951 0.117986 14 1 0 0.286242 -1.335171 3.704549 15 1 0 1.485330 1.664425 0.221695 16 1 0 2.033755 0.319897 -0.843683 17 1 0 -1.603823 0.543928 -3.548049 18 1 0 -2.418641 -0.474831 -2.365479 19 1 0 -2.998601 1.471047 -1.083526 20 1 0 -2.198960 2.491520 -2.274768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.355807 0.000000 3 N 2.232630 1.328028 0.000000 4 N 2.111327 2.057038 1.331094 0.000000 5 N 1.312084 2.132556 2.230382 1.330284 0.000000 6 C 3.518807 3.481626 2.461836 1.463478 2.452343 7 C 4.778647 4.887890 4.073151 3.245790 3.782654 8 N 4.331467 4.172558 3.105277 2.412503 3.367886 9 C 5.286569 4.801628 3.590373 3.362320 4.514704 10 C 6.004321 5.914755 5.040436 4.491980 5.154104 11 C 6.274054 5.865144 4.791388 4.545805 5.524380 12 O 4.583744 5.025978 4.457688 3.412432 3.515095 13 O 5.575091 4.871479 3.567585 3.633297 4.926728 14 H 2.153496 1.079261 2.123485 3.104640 3.169109 15 H 4.121526 3.847292 2.678986 2.078841 3.206288 16 H 3.766050 4.083297 3.295823 2.056500 2.504380 17 H 6.871584 6.885954 5.999094 5.321663 5.916015 18 H 6.069552 5.997862 5.301685 4.868394 5.382504 19 H 6.471773 5.910594 4.917248 4.936444 5.919488 20 H 7.242350 6.822845 5.675651 5.398300 6.422143 6 7 8 9 10 6 C 0.000000 7 C 2.500602 0.000000 8 N 1.441154 1.401712 0.000000 9 C 2.499619 2.348412 1.402653 0.000000 10 C 3.751149 1.518929 2.359052 2.433236 0.000000 11 C 3.750197 2.431877 2.358675 1.519129 1.537166 12 O 2.870756 1.213776 2.307826 3.497022 2.466128 13 O 2.872553 3.497771 2.310852 1.213532 3.622373 14 H 4.487108 5.811447 5.088531 5.544749 6.708924 15 H 1.089224 3.343056 2.062346 2.584700 4.382196 16 H 1.088598 2.663004 2.081868 3.316984 4.080241 17 H 4.409184 2.136085 3.096738 3.191818 1.093278 18 H 4.417937 2.138130 3.093519 3.198736 1.093201 19 H 4.409131 3.190297 3.086337 2.135446 2.209942 20 H 4.415596 3.198002 3.103082 2.138126 2.211374 11 12 13 14 15 11 C 0.000000 12 O 3.622019 0.000000 13 O 2.464653 4.581334 0.000000 14 H 6.555933 6.003580 5.500775 0.000000 15 H 4.032508 3.868438 2.491791 4.750333 0.000000 16 H 4.382932 2.618026 3.806961 5.145820 1.800987 17 H 2.209922 2.795280 4.330571 7.726806 5.000935 18 H 2.211140 2.804364 4.348866 6.700882 5.148871 19 H 1.093435 4.338355 2.805038 6.449087 4.674039 20 H 1.093105 4.341231 2.789381 7.521438 4.526633 16 17 18 19 20 16 H 0.000000 17 H 4.538255 0.000000 18 H 4.771927 1.760759 0.000000 19 H 5.167909 2.979736 2.401291 0.000000 20 H 4.967880 2.401780 2.975858 1.760639 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.312657 -0.600440 -0.501188 2 6 0 -3.020245 0.661921 -0.900130 3 7 0 -1.909650 1.128921 -0.341429 4 7 0 -1.540009 0.094911 0.410902 5 7 0 -2.360181 -0.949403 0.331027 6 6 0 -0.333833 0.090898 1.239693 7 6 0 1.398381 -1.222341 0.003629 8 7 0 0.870079 -0.004346 0.453277 9 6 0 1.651697 1.109770 0.113785 10 6 0 2.677849 -0.917739 -0.756188 11 6 0 2.840832 0.609250 -0.688206 12 8 0 0.883072 -2.300137 0.218253 13 8 0 1.386423 2.248044 0.440317 14 1 0 -3.622725 1.230188 -1.592153 15 1 0 -0.304554 1.023950 1.800909 16 1 0 -0.416160 -0.770857 1.899728 17 1 0 3.501434 -1.460692 -0.284841 18 1 0 2.580274 -1.297779 -1.776550 19 1 0 2.824331 1.088735 -1.670765 20 1 0 3.760279 0.925155 -0.188506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5091414 0.5970824 0.4873444 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.5817276159 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 -3.312657 -0.600440 -0.501188 2 C 2 1.925 1.100 -3.020245 0.661921 -0.900130 3 N 3 1.830 1.100 -1.909650 1.128921 -0.341429 4 N 4 1.830 1.100 -1.540009 0.094911 0.410902 5 N 5 1.830 1.100 -2.360181 -0.949403 0.331027 6 C 6 1.925 1.100 -0.333833 0.090898 1.239693 7 C 7 1.925 1.100 1.398381 -1.222341 0.003629 8 N 8 1.830 1.100 0.870079 -0.004346 0.453277 9 C 9 1.925 1.100 1.651697 1.109770 0.113785 10 C 10 1.925 1.100 2.677849 -0.917739 -0.756188 11 C 11 1.925 1.100 2.840832 0.609250 -0.688206 12 O 12 1.750 1.100 0.883072 -2.300137 0.218253 13 O 13 1.750 1.100 1.386423 2.248044 0.440317 14 H 14 1.443 1.100 -3.622725 1.230188 -1.592153 15 H 15 1.443 1.100 -0.304554 1.023950 1.800909 16 H 16 1.443 1.100 -0.416160 -0.770857 1.899728 17 H 17 1.443 1.100 3.501434 -1.460692 -0.284841 18 H 18 1.443 1.100 2.580274 -1.297779 -1.776550 19 H 19 1.443 1.100 2.824331 1.088735 -1.670765 20 H 20 1.443 1.100 3.760279 0.925155 -0.188506 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=359776085. Error on total polarization charges = 0.00560 SCF Done: E(RB3LYP) = -657.063888254 A.U. after 10 cycles Convg = 0.4771D-08 -V/T = 2.0091 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000261416 -0.000268489 -0.000091762 2 6 -0.000109262 0.000290901 -0.000252840 3 7 -0.000633295 0.000330150 0.000610893 4 7 0.000293693 0.000350589 -0.000081309 5 7 0.000263014 -0.000664812 -0.000212336 6 6 -0.000419015 -0.000079171 0.000262852 7 6 -0.000086670 -0.000025633 0.000356856 8 7 -0.000033476 -0.000079084 0.000052440 9 6 0.000342073 0.000202936 -0.000593076 10 6 0.000025789 -0.000060576 -0.000373062 11 6 -0.000345833 0.000050303 0.000330449 12 8 0.000111196 0.000011607 -0.000163434 13 8 -0.000123846 -0.000048221 0.000265333 14 1 0.000033126 0.000050728 -0.000031844 15 1 0.000237389 -0.000026366 -0.000212163 16 1 0.000006627 0.000005768 0.000015567 17 1 -0.000048754 0.000019877 0.000076592 18 1 0.000087734 0.000044110 0.000074948 19 1 0.000023801 -0.000034244 -0.000087807 20 1 0.000114294 -0.000070372 0.000053704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664812 RMS 0.000242712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000607381 RMS 0.000125023 Search for a local minimum. Step number 13 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -6.16D-05 DEPred=-5.98D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 9.60D-02 DXNew= 4.0363D+00 2.8794D-01 Trust test= 1.03D+00 RLast= 9.60D-02 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00112 0.00414 0.00721 0.01174 0.01595 Eigenvalues --- 0.01745 0.02125 0.03209 0.03440 0.03555 Eigenvalues --- 0.04003 0.04935 0.05272 0.05558 0.05664 Eigenvalues --- 0.06340 0.06854 0.08559 0.08618 0.09018 Eigenvalues --- 0.10343 0.11367 0.13183 0.15678 0.22450 Eigenvalues --- 0.22665 0.23946 0.24707 0.24936 0.24994 Eigenvalues --- 0.25818 0.26761 0.27191 0.29439 0.30412 Eigenvalues --- 0.31771 0.32077 0.32151 0.32164 0.32191 Eigenvalues --- 0.32203 0.33619 0.35032 0.37239 0.39031 Eigenvalues --- 0.44731 0.49296 0.49902 0.52763 0.63237 Eigenvalues --- 0.71852 0.83767 1.01091 1.01295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-3.50998763D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08002 -0.06931 -0.06799 0.05728 Iteration 1 RMS(Cart)= 0.00911914 RMS(Int)= 0.00004471 Iteration 2 RMS(Cart)= 0.00004809 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56210 0.00043 -0.00054 0.00126 0.00072 2.56283 R2 2.47948 -0.00008 0.00073 -0.00118 -0.00044 2.47904 R3 2.50961 -0.00010 0.00043 -0.00087 -0.00044 2.50916 R4 2.03951 -0.00005 0.00003 -0.00018 -0.00014 2.03936 R5 2.51540 0.00051 0.00052 0.00000 0.00053 2.51593 R6 2.51387 0.00061 0.00008 0.00083 0.00091 2.51478 R7 2.76557 -0.00011 -0.00023 0.00049 0.00026 2.76583 R8 2.72339 -0.00006 -0.00018 -0.00056 -0.00074 2.72264 R9 2.05833 -0.00005 0.00002 -0.00007 -0.00005 2.05828 R10 2.05715 -0.00001 -0.00003 0.00011 0.00008 2.05723 R11 2.64885 -0.00008 -0.00016 0.00004 -0.00011 2.64874 R12 2.87036 0.00005 0.00003 0.00010 0.00013 2.87049 R13 2.29370 0.00010 0.00010 -0.00005 0.00005 2.29375 R14 2.65063 -0.00003 -0.00008 0.00004 -0.00004 2.65059 R15 2.87074 0.00000 0.00003 -0.00011 -0.00008 2.87065 R16 2.29324 0.00013 0.00009 -0.00001 0.00008 2.29332 R17 2.90482 0.00010 0.00037 -0.00001 0.00036 2.90518 R18 2.06600 -0.00007 -0.00012 -0.00009 -0.00021 2.06579 R19 2.06585 -0.00008 -0.00011 -0.00006 -0.00017 2.06568 R20 2.06629 -0.00006 -0.00011 -0.00010 -0.00021 2.06608 R21 2.06567 -0.00010 -0.00012 -0.00009 -0.00021 2.06546 A1 1.85219 0.00001 0.00029 -0.00090 -0.00060 1.85159 A2 1.96490 0.00036 0.00006 0.00109 0.00115 1.96605 A3 2.16339 -0.00014 0.00031 -0.00099 -0.00068 2.16271 A4 2.15488 -0.00021 -0.00038 -0.00009 -0.00047 2.15441 A5 1.76893 -0.00037 -0.00014 -0.00078 -0.00092 1.76801 A6 1.98742 0.00021 0.00012 0.00023 0.00035 1.98776 A7 2.15446 -0.00011 -0.00005 0.00041 0.00036 2.15482 A8 2.14123 -0.00010 -0.00009 -0.00060 -0.00069 2.14054 A9 1.85132 -0.00021 -0.00033 0.00036 0.00003 1.85135 A10 1.96022 0.00002 0.00000 0.00020 0.00020 1.96042 A11 1.88767 0.00007 0.00106 0.00014 0.00120 1.88887 A12 1.85793 -0.00001 -0.00040 0.00004 -0.00036 1.85757 A13 1.89159 0.00005 0.00025 0.00108 0.00134 1.89293 A14 1.91954 -0.00003 -0.00008 -0.00064 -0.00072 1.91882 A15 1.94738 -0.00011 -0.00084 -0.00087 -0.00171 1.94567 A16 1.87936 0.00002 0.00000 0.00004 0.00003 1.87939 A17 2.15898 0.00002 0.00008 0.00009 0.00015 2.15914 A18 2.24483 -0.00005 -0.00005 -0.00014 -0.00020 2.24463 A19 2.14996 -0.00006 -0.00031 0.00004 -0.00028 2.14969 A20 2.14729 0.00006 0.00015 0.00015 0.00030 2.14759 A21 1.98507 0.00001 0.00016 -0.00020 -0.00004 1.98503 A22 1.87787 0.00004 -0.00004 0.00019 0.00014 1.87801 A23 2.16289 0.00000 0.00020 -0.00020 -0.00001 2.16287 A24 2.24236 -0.00004 -0.00014 0.00007 -0.00008 2.24228 A25 1.84045 -0.00003 -0.00008 0.00002 -0.00006 1.84039 A26 1.89578 0.00007 0.00008 0.00064 0.00072 1.89650 A27 1.89864 -0.00005 -0.00012 -0.00066 -0.00078 1.89786 A28 1.97621 -0.00002 -0.00006 0.00024 0.00017 1.97639 A29 1.97804 0.00000 -0.00013 -0.00027 -0.00040 1.97764 A30 1.87234 0.00002 0.00030 0.00003 0.00033 1.87268 A31 1.84175 -0.00004 -0.00005 -0.00010 -0.00015 1.84160 A32 1.89452 0.00009 0.00008 0.00072 0.00080 1.89533 A33 1.89849 -0.00006 -0.00012 -0.00061 -0.00073 1.89777 A34 1.97607 -0.00003 -0.00006 0.00017 0.00011 1.97618 A35 1.97848 0.00001 -0.00018 -0.00027 -0.00045 1.97804 A36 1.87208 0.00003 0.00032 0.00009 0.00041 1.87249 D1 -0.00369 -0.00003 -0.00004 -0.00057 -0.00061 -0.00430 D2 -3.14120 0.00001 0.00001 -0.00011 -0.00010 -3.14130 D3 0.00352 0.00005 0.00026 0.00062 0.00087 0.00439 D4 0.00213 -0.00001 -0.00019 0.00025 0.00006 0.00219 D5 3.13966 -0.00005 -0.00024 -0.00021 -0.00045 3.13921 D6 0.00020 0.00004 0.00037 0.00016 0.00053 0.00073 D7 3.12823 -0.00004 -0.00093 0.00332 0.00239 3.13062 D8 -0.00245 -0.00006 -0.00041 -0.00051 -0.00092 -0.00337 D9 -3.13058 0.00002 0.00088 -0.00365 -0.00278 -3.13336 D10 -1.26239 0.00001 0.00421 0.01287 0.01707 -1.24532 D11 0.82425 0.00014 0.00522 0.01443 0.01965 0.84390 D12 2.91907 0.00004 0.00457 0.01351 0.01808 2.93715 D13 1.86445 -0.00007 0.00280 0.01630 0.01911 1.88356 D14 -2.33209 0.00005 0.00382 0.01787 0.02168 -2.31041 D15 -0.23726 -0.00005 0.00316 0.01694 0.02011 -0.21715 D16 -1.47190 -0.00004 0.00092 -0.01160 -0.01068 -1.48258 D17 1.71711 -0.00002 0.00087 -0.01120 -0.01033 1.70678 D18 2.72693 -0.00017 -0.00057 -0.01261 -0.01319 2.71375 D19 -0.36725 -0.00016 -0.00062 -0.01221 -0.01283 -0.38008 D20 0.59381 -0.00005 0.00035 -0.01184 -0.01148 0.58233 D21 -2.50037 -0.00004 0.00031 -0.01144 -0.01113 -2.51150 D22 -3.11851 0.00000 -0.00037 -0.00059 -0.00096 -3.11947 D23 -0.02034 -0.00001 -0.00032 -0.00095 -0.00127 -0.02161 D24 0.01871 -0.00009 -0.00001 -0.00281 -0.00282 0.01589 D25 3.11688 -0.00009 0.00003 -0.00317 -0.00314 3.11374 D26 0.00815 -0.00006 0.00003 -0.00078 -0.00076 0.00739 D27 2.13156 -0.00006 -0.00005 -0.00015 -0.00020 2.13136 D28 -2.11895 -0.00002 0.00029 -0.00012 0.00017 -2.11878 D29 -3.12878 0.00003 -0.00035 0.00158 0.00123 -3.12755 D30 -1.00537 0.00003 -0.00042 0.00221 0.00179 -1.00359 D31 1.02730 0.00007 -0.00009 0.00224 0.00215 1.02945 D32 3.12203 0.00007 0.00051 0.00194 0.00246 3.12449 D33 -0.00771 -0.00011 -0.00041 -0.00349 -0.00390 -0.01160 D34 0.02379 0.00008 0.00048 0.00230 0.00279 0.02657 D35 -3.10595 -0.00010 -0.00044 -0.00313 -0.00356 -3.10952 D36 -0.01687 -0.00011 -0.00043 -0.00263 -0.00306 -0.01993 D37 2.10643 -0.00012 -0.00048 -0.00211 -0.00259 2.10384 D38 -2.14516 -0.00006 -0.00012 -0.00193 -0.00205 -2.14722 D39 3.11215 0.00008 0.00055 0.00312 0.00367 3.11583 D40 -1.04773 0.00007 0.00050 0.00365 0.00415 -1.04358 D41 0.98387 0.00013 0.00086 0.00383 0.00468 0.98855 D42 0.00524 0.00010 0.00024 0.00205 0.00229 0.00752 D43 -2.06442 0.00003 0.00021 0.00114 0.00134 -2.06308 D44 2.08107 0.00001 -0.00004 0.00109 0.00105 2.08213 D45 -2.06520 0.00004 0.00023 0.00112 0.00135 -2.06385 D46 2.14833 -0.00003 0.00019 0.00021 0.00041 2.14873 D47 0.01063 -0.00005 -0.00005 0.00017 0.00012 0.01075 D48 2.08017 0.00002 -0.00003 0.00110 0.00108 2.08125 D49 0.01052 -0.00005 -0.00006 0.00019 0.00013 0.01065 D50 -2.12718 -0.00007 -0.00030 0.00015 -0.00016 -2.12733 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.025550 0.001800 NO RMS Displacement 0.009119 0.001200 NO Predicted change in Energy=-7.443690D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.465181 -2.026376 2.050439 2 6 0 0.682235 -1.144879 2.720667 3 7 0 0.474358 -0.024589 2.038927 4 7 0 1.162605 -0.265555 0.925012 5 7 0 1.760421 -1.454351 0.907386 6 6 0 1.247831 0.677623 -0.190928 7 6 0 -0.356258 -0.098966 -1.944181 8 7 0 0.007006 0.781386 -0.915760 9 6 0 -0.924457 1.806555 -0.694884 10 6 0 -1.705279 0.348890 -2.479838 11 6 0 -2.080323 1.592154 -1.656977 12 8 0 0.329803 -1.032979 -2.305091 13 8 0 -0.779973 2.687320 0.127394 14 1 0 0.274178 -1.327718 3.702858 15 1 0 1.495598 1.659216 0.210862 16 1 0 2.032040 0.306543 -0.848542 17 1 0 -1.606736 0.553057 -3.549240 18 1 0 -2.417209 -0.473320 -2.370193 19 1 0 -2.997954 1.464308 -1.076489 20 1 0 -2.203067 2.492480 -2.264421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.356189 0.000000 3 N 2.233611 1.327793 0.000000 4 N 2.111547 2.056294 1.331373 0.000000 5 N 1.311849 2.132193 2.231269 1.330763 0.000000 6 C 3.518888 3.481206 2.462440 1.463615 2.452418 7 C 4.794741 4.892158 4.069472 3.250687 3.801163 8 N 4.336835 4.170136 3.098094 2.412454 3.375922 9 C 5.285690 4.791493 3.575400 3.357607 4.517670 10 C 6.018066 5.914121 5.030859 4.493918 5.170691 11 C 6.277682 5.855497 4.774930 4.542503 5.532492 12 O 4.609399 5.039343 4.461865 3.422874 3.541784 13 O 5.563969 4.852717 3.547076 3.623434 4.920917 14 H 2.153393 1.079185 2.122943 3.103856 3.168536 15 H 4.119291 3.850147 2.686996 2.079817 3.201496 16 H 3.764031 4.082628 3.297498 2.056382 2.501561 17 H 6.888145 6.887242 5.991012 5.325251 5.935398 18 H 6.084975 5.997866 5.291772 4.869969 5.399772 19 H 6.471640 5.896612 4.896895 4.930383 5.924227 20 H 7.245283 6.812228 5.658891 5.395089 6.430169 6 7 8 9 10 6 C 0.000000 7 C 2.500018 0.000000 8 N 1.440762 1.401653 0.000000 9 C 2.499458 2.348319 1.402633 0.000000 10 C 3.750737 1.519000 2.359092 2.433214 0.000000 11 C 3.749970 2.432031 2.358747 1.519085 1.537356 12 O 2.870299 1.213802 2.307891 3.496982 2.466102 13 O 2.872664 3.497763 2.310863 1.213574 3.622444 14 H 4.486754 5.813461 5.084420 5.531774 6.704849 15 H 1.089197 3.341375 2.062951 2.588194 4.382058 16 H 1.088641 2.658727 2.081047 3.318812 4.078047 17 H 4.409345 2.136596 3.097017 3.191255 1.093167 18 H 4.416602 2.137555 3.092972 3.198874 1.093113 19 H 4.407922 3.189870 3.085774 2.135918 2.210103 20 H 4.416082 3.198257 3.103410 2.137472 2.211148 11 12 13 14 15 11 C 0.000000 12 O 3.622165 0.000000 13 O 2.464605 4.581398 0.000000 14 H 6.541954 6.015432 5.478659 0.000000 15 H 4.034914 3.864843 2.498438 4.754754 0.000000 16 H 4.383821 2.610261 3.811557 5.145496 1.799953 17 H 2.210128 2.795281 4.330848 7.724511 4.998643 18 H 2.210961 2.804199 4.348346 6.697425 5.149719 19 H 1.093325 4.338188 2.804377 6.429962 4.678384 20 H 1.092997 4.341192 2.789971 7.505936 4.527856 16 17 18 19 20 16 H 0.000000 17 H 4.538196 0.000000 18 H 4.766489 1.760814 0.000000 19 H 5.166548 2.979994 2.401111 0.000000 20 H 4.971837 2.401610 2.975401 1.760730 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.319800 -0.593827 -0.500779 2 6 0 -3.015713 0.666042 -0.900169 3 7 0 -1.900779 1.123884 -0.343090 4 7 0 -1.540024 0.086436 0.409314 5 7 0 -2.369521 -0.951147 0.330028 6 6 0 -0.334842 0.072072 1.239675 7 6 0 1.407467 -1.221271 -0.001981 8 7 0 0.870099 -0.009696 0.454039 9 6 0 1.644240 1.111796 0.121865 10 6 0 2.684712 -0.903152 -0.760139 11 6 0 2.835685 0.624927 -0.685002 12 8 0 0.901337 -2.304267 0.208418 13 8 0 1.368684 2.246738 0.451621 14 1 0 -3.613947 1.239437 -1.591525 15 1 0 -0.308011 0.995215 1.817115 16 1 0 -0.416567 -0.800141 1.885976 17 1 0 3.512749 -1.441917 -0.292056 18 1 0 2.589151 -1.278635 -1.782282 19 1 0 2.814272 1.109025 -1.665078 20 1 0 3.753068 0.945219 -0.184538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5088612 0.5967900 0.4872476 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.5265113963 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 -3.319800 -0.593827 -0.500779 2 C 2 1.925 1.100 -3.015713 0.666042 -0.900169 3 N 3 1.830 1.100 -1.900779 1.123884 -0.343090 4 N 4 1.830 1.100 -1.540024 0.086436 0.409314 5 N 5 1.830 1.100 -2.369521 -0.951147 0.330028 6 C 6 1.925 1.100 -0.334842 0.072072 1.239675 7 C 7 1.925 1.100 1.407467 -1.221271 -0.001981 8 N 8 1.830 1.100 0.870099 -0.009696 0.454039 9 C 9 1.925 1.100 1.644240 1.111796 0.121865 10 C 10 1.925 1.100 2.684712 -0.903152 -0.760139 11 C 11 1.925 1.100 2.835685 0.624927 -0.685002 12 O 12 1.750 1.100 0.901337 -2.304267 0.208418 13 O 13 1.750 1.100 1.368684 2.246738 0.451621 14 H 14 1.443 1.100 -3.613947 1.239437 -1.591525 15 H 15 1.443 1.100 -0.308011 0.995215 1.817115 16 H 16 1.443 1.100 -0.416567 -0.800141 1.885976 17 H 17 1.443 1.100 3.512749 -1.441917 -0.292056 18 H 18 1.443 1.100 2.589151 -1.278635 -1.782282 19 H 19 1.443 1.100 2.814272 1.109025 -1.665078 20 H 20 1.443 1.100 3.753068 0.945219 -0.184538 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=359754457. Error on total polarization charges = 0.00561 SCF Done: E(RB3LYP) = -657.063894757 A.U. after 10 cycles Convg = 0.2721D-08 -V/T = 2.0091 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000114490 0.000047707 0.000019077 2 6 -0.000075124 -0.000084628 0.000212025 3 7 -0.000164229 0.000025012 0.000248731 4 7 0.000285389 0.000269647 -0.000330348 5 7 0.000216264 -0.000193179 -0.000315878 6 6 -0.000146570 -0.000054330 0.000212717 7 6 0.000020615 0.000113523 0.000036268 8 7 -0.000051140 0.000031240 -0.000049498 9 6 -0.000143055 -0.000226392 0.000182097 10 6 -0.000000948 -0.000060351 -0.000119708 11 6 -0.000031468 0.000134080 -0.000022022 12 8 0.000049835 -0.000061360 -0.000003660 13 8 0.000033665 0.000098549 -0.000089206 14 1 -0.000012328 0.000020898 0.000026114 15 1 0.000103956 0.000018411 -0.000095258 16 1 -0.000015645 -0.000056142 0.000045569 17 1 -0.000004001 0.000007990 0.000027947 18 1 0.000010485 0.000010401 0.000030927 19 1 0.000036189 -0.000015875 0.000006102 20 1 0.000002596 -0.000025201 -0.000021998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330348 RMS 0.000122445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000375651 RMS 0.000074091 Search for a local minimum. Step number 14 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -6.50D-06 DEPred=-7.44D-06 R= 8.74D-01 SS= 1.41D+00 RLast= 5.70D-02 DXNew= 4.0363D+00 1.7098D-01 Trust test= 8.74D-01 RLast= 5.70D-02 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00142 0.00412 0.00592 0.01176 0.01572 Eigenvalues --- 0.01750 0.02158 0.03213 0.03441 0.03555 Eigenvalues --- 0.03984 0.05088 0.05273 0.05551 0.05688 Eigenvalues --- 0.06355 0.06716 0.08547 0.08615 0.09092 Eigenvalues --- 0.10361 0.11486 0.13166 0.15702 0.22463 Eigenvalues --- 0.22679 0.24123 0.24726 0.24986 0.25038 Eigenvalues --- 0.25907 0.26900 0.28029 0.29486 0.30426 Eigenvalues --- 0.31832 0.32087 0.32160 0.32185 0.32202 Eigenvalues --- 0.32224 0.33524 0.34748 0.37446 0.39821 Eigenvalues --- 0.44685 0.49270 0.49731 0.53299 0.63395 Eigenvalues --- 0.71293 0.81018 1.01067 1.01231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.30572258D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76978 0.44250 -0.11033 -0.15953 0.05757 Iteration 1 RMS(Cart)= 0.00581700 RMS(Int)= 0.00004316 Iteration 2 RMS(Cart)= 0.00004161 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000383 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56283 0.00009 -0.00046 0.00035 -0.00011 2.56271 R2 2.47904 0.00019 0.00043 -0.00024 0.00019 2.47922 R3 2.50916 0.00006 0.00018 -0.00015 0.00003 2.50919 R4 2.03936 0.00003 0.00008 -0.00004 0.00003 2.03940 R5 2.51593 0.00038 0.00040 0.00028 0.00068 2.51661 R6 2.51478 0.00018 -0.00007 0.00050 0.00043 2.51521 R7 2.76583 -0.00016 -0.00039 -0.00052 -0.00091 2.76492 R8 2.72264 0.00007 0.00007 0.00035 0.00042 2.72307 R9 2.05828 0.00000 0.00005 -0.00011 -0.00007 2.05822 R10 2.05723 -0.00002 -0.00009 0.00009 0.00000 2.05724 R11 2.64874 -0.00005 -0.00012 -0.00007 -0.00018 2.64856 R12 2.87049 0.00000 -0.00001 0.00009 0.00007 2.87057 R13 2.29375 0.00008 0.00008 0.00001 0.00008 2.29384 R14 2.65059 0.00002 -0.00004 -0.00004 -0.00007 2.65052 R15 2.87065 0.00003 -0.00002 0.00010 0.00008 2.87073 R16 2.29332 0.00002 0.00008 -0.00003 0.00005 2.29338 R17 2.90518 0.00004 0.00029 -0.00004 0.00025 2.90543 R18 2.06579 -0.00003 -0.00004 -0.00006 -0.00011 2.06568 R19 2.06568 -0.00001 -0.00007 0.00001 -0.00005 2.06563 R20 2.06608 -0.00003 -0.00003 -0.00005 -0.00008 2.06600 R21 2.06546 -0.00001 -0.00007 -0.00001 -0.00008 2.06539 A1 1.85159 0.00022 0.00055 -0.00028 0.00027 1.85186 A2 1.96605 -0.00010 -0.00053 0.00060 0.00007 1.96613 A3 2.16271 0.00007 0.00044 -0.00031 0.00013 2.16285 A4 2.15441 0.00002 0.00009 -0.00030 -0.00021 2.15420 A5 1.76801 0.00005 0.00049 -0.00053 -0.00004 1.76797 A6 1.98776 -0.00001 -0.00034 0.00022 -0.00013 1.98764 A7 2.15482 0.00011 -0.00006 0.00010 0.00003 2.15486 A8 2.14054 -0.00010 0.00038 -0.00035 0.00002 2.14056 A9 1.85135 -0.00016 -0.00016 -0.00002 -0.00018 1.85117 A10 1.96042 0.00001 0.00018 0.00043 0.00061 1.96103 A11 1.88887 0.00009 0.00079 0.00022 0.00101 1.88989 A12 1.85757 -0.00010 -0.00041 -0.00044 -0.00085 1.85673 A13 1.89293 0.00005 0.00003 0.00089 0.00092 1.89385 A14 1.91882 -0.00003 -0.00024 -0.00072 -0.00096 1.91786 A15 1.94567 -0.00003 -0.00035 -0.00040 -0.00076 1.94492 A16 1.87939 0.00004 -0.00006 0.00025 0.00017 1.87956 A17 2.15914 -0.00004 0.00020 -0.00019 -0.00001 2.15913 A18 2.24463 0.00000 -0.00008 -0.00006 -0.00015 2.24448 A19 2.14969 -0.00020 -0.00020 -0.00040 -0.00059 2.14909 A20 2.14759 0.00021 -0.00001 0.00063 0.00062 2.14821 A21 1.98503 -0.00001 0.00020 -0.00028 -0.00008 1.98495 A22 1.87801 0.00000 -0.00009 0.00019 0.00010 1.87811 A23 2.16287 0.00004 0.00030 -0.00018 0.00011 2.16298 A24 2.24228 -0.00004 -0.00018 -0.00002 -0.00021 2.24208 A25 1.84039 -0.00002 -0.00002 -0.00012 -0.00014 1.84025 A26 1.89650 0.00001 -0.00005 0.00019 0.00014 1.89664 A27 1.89786 0.00001 -0.00005 -0.00004 -0.00010 1.89776 A28 1.97639 0.00000 -0.00001 -0.00002 -0.00004 1.97635 A29 1.97764 0.00000 -0.00004 -0.00015 -0.00019 1.97745 A30 1.87268 0.00001 0.00017 0.00016 0.00033 1.87301 A31 1.84160 0.00000 -0.00002 -0.00006 -0.00008 1.84152 A32 1.89533 -0.00002 0.00000 0.00011 0.00011 1.89544 A33 1.89777 0.00003 -0.00010 0.00007 -0.00003 1.89774 A34 1.97618 0.00001 -0.00002 -0.00011 -0.00013 1.97605 A35 1.97804 -0.00003 -0.00004 -0.00018 -0.00022 1.97782 A36 1.87249 0.00001 0.00017 0.00017 0.00034 1.87283 D1 -0.00430 0.00002 0.00008 0.00006 0.00014 -0.00417 D2 -3.14130 0.00001 0.00013 0.00027 0.00040 -3.14090 D3 0.00439 -0.00002 0.00023 0.00013 0.00036 0.00476 D4 0.00219 -0.00001 -0.00034 -0.00023 -0.00057 0.00162 D5 3.13921 0.00000 -0.00039 -0.00043 -0.00082 3.13838 D6 0.00073 0.00000 0.00050 0.00032 0.00082 0.00155 D7 3.13062 -0.00007 -0.00191 -0.00248 -0.00439 3.12622 D8 -0.00337 0.00001 -0.00048 -0.00030 -0.00078 -0.00414 D9 -3.13336 0.00008 0.00191 0.00247 0.00439 -3.12897 D10 -1.24532 -0.00006 -0.00596 -0.00588 -0.01184 -1.25715 D11 0.84390 0.00007 -0.00529 -0.00436 -0.00964 0.83426 D12 2.93715 0.00003 -0.00551 -0.00496 -0.01047 2.92669 D13 1.88356 -0.00013 -0.00857 -0.00892 -0.01749 1.86607 D14 -2.31041 0.00000 -0.00790 -0.00740 -0.01530 -2.32571 D15 -0.21715 -0.00004 -0.00812 -0.00800 -0.01612 -0.23328 D16 -1.48258 0.00008 0.00188 -0.00462 -0.00275 -1.48533 D17 1.70678 0.00010 0.00216 -0.00333 -0.00117 1.70561 D18 2.71375 -0.00007 0.00076 -0.00575 -0.00500 2.70875 D19 -0.38008 -0.00006 0.00104 -0.00446 -0.00342 -0.38349 D20 0.58233 -0.00005 0.00132 -0.00538 -0.00406 0.57827 D21 -2.51150 -0.00004 0.00161 -0.00408 -0.00247 -2.51397 D22 -3.11947 0.00001 -0.00022 0.00009 -0.00014 -3.11961 D23 -0.02161 0.00001 -0.00049 -0.00108 -0.00157 -0.02318 D24 0.01589 0.00002 0.00040 0.00066 0.00106 0.01695 D25 3.11374 0.00001 0.00014 -0.00050 -0.00036 3.11338 D26 0.00739 0.00001 0.00002 0.00110 0.00111 0.00851 D27 2.13136 -0.00001 -0.00004 0.00110 0.00106 2.13242 D28 -2.11878 0.00002 0.00010 0.00137 0.00148 -2.11731 D29 -3.12755 0.00000 -0.00065 0.00048 -0.00017 -3.12772 D30 -1.00359 -0.00001 -0.00071 0.00049 -0.00022 -1.00381 D31 1.02945 0.00001 -0.00057 0.00076 0.00019 1.02965 D32 3.12449 -0.00004 0.00049 -0.00061 -0.00012 3.12436 D33 -0.01160 0.00004 -0.00046 0.00065 0.00018 -0.01142 D34 0.02657 -0.00002 0.00076 0.00058 0.00134 0.02791 D35 -3.10952 0.00006 -0.00019 0.00184 0.00165 -3.10787 D36 -0.01993 0.00002 -0.00069 0.00015 -0.00053 -0.02047 D37 2.10384 0.00002 -0.00072 0.00005 -0.00067 2.10317 D38 -2.14722 0.00005 -0.00057 0.00036 -0.00022 -2.14743 D39 3.11583 -0.00006 0.00032 -0.00118 -0.00086 3.11497 D40 -1.04358 -0.00006 0.00029 -0.00128 -0.00099 -1.04457 D41 0.98855 -0.00003 0.00044 -0.00098 -0.00054 0.98800 D42 0.00752 -0.00002 0.00040 -0.00075 -0.00035 0.00717 D43 -2.06308 0.00000 0.00043 -0.00079 -0.00036 -2.06344 D44 2.08213 0.00000 0.00025 -0.00080 -0.00055 2.08157 D45 -2.06385 -0.00001 0.00049 -0.00089 -0.00040 -2.06426 D46 2.14873 0.00001 0.00051 -0.00093 -0.00042 2.14831 D47 0.01075 0.00000 0.00033 -0.00094 -0.00061 0.01014 D48 2.08125 -0.00002 0.00030 -0.00097 -0.00067 2.08058 D49 0.01065 0.00000 0.00033 -0.00101 -0.00068 0.00997 D50 -2.12733 -0.00001 0.00015 -0.00102 -0.00087 -2.12821 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.027445 0.001800 NO RMS Displacement 0.005819 0.001200 NO Predicted change in Energy=-2.965790D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.451895 -2.031949 2.044627 2 6 0 0.685014 -1.142681 2.722996 3 7 0 0.485805 -0.018057 2.045787 4 7 0 1.163375 -0.264273 0.926058 5 7 0 1.745898 -1.460751 0.900730 6 6 0 1.247669 0.678379 -0.189764 7 6 0 -0.353899 -0.097177 -1.945364 8 7 0 0.006760 0.781762 -0.914950 9 6 0 -0.926142 1.805546 -0.693979 10 6 0 -1.703567 0.348688 -2.481162 11 6 0 -2.081149 1.590500 -1.657027 12 8 0 0.333900 -1.029703 -2.306958 13 8 0 -0.783338 2.686130 0.128826 14 1 0 0.282273 -1.322859 3.707888 15 1 0 1.497086 1.660153 0.210464 16 1 0 2.031121 0.306172 -0.847648 17 1 0 -1.605089 0.554197 -3.550255 18 1 0 -2.413989 -0.474887 -2.372270 19 1 0 -2.998922 1.460393 -1.077346 20 1 0 -2.204701 2.491217 -2.263653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.356130 0.000000 3 N 2.233627 1.327808 0.000000 4 N 2.111663 2.056554 1.331734 0.000000 5 N 1.311947 2.132439 2.231671 1.330990 0.000000 6 C 3.518535 3.480949 2.462346 1.463132 2.452200 7 C 4.787929 4.895509 4.079295 3.251939 3.790612 8 N 4.331799 4.171110 3.104055 2.412728 3.369000 9 C 5.280283 4.792034 3.581262 3.357790 4.511274 10 C 6.008921 5.917158 5.041936 4.494911 5.158495 11 C 6.269511 5.857178 4.784092 4.543066 5.522548 12 O 4.603335 5.043459 4.471340 3.424369 3.531119 13 O 5.561190 4.852378 3.549379 3.623555 4.918282 14 H 2.153430 1.079203 2.122856 3.104114 3.168809 15 H 4.122841 3.850734 2.684677 2.080109 3.205997 16 H 3.763983 4.081749 3.296223 2.055340 2.502038 17 H 6.880116 6.890402 6.001249 5.326506 5.924559 18 H 6.072766 6.000959 5.304406 4.870407 5.384155 19 H 6.461652 5.898304 4.907454 4.930803 5.912630 20 H 7.238163 6.813394 5.666264 5.395454 6.421729 6 7 8 9 10 6 C 0.000000 7 C 2.499728 0.000000 8 N 1.440986 1.401557 0.000000 9 C 2.500039 2.348144 1.402594 0.000000 10 C 3.750866 1.519038 2.359193 2.433279 0.000000 11 C 3.750448 2.432032 2.358834 1.519127 1.537486 12 O 2.869674 1.213847 2.307837 3.496862 2.466086 13 O 2.873596 3.497639 2.310918 1.213602 3.622499 14 H 4.486495 5.819474 5.086843 5.533862 6.711332 15 H 1.089161 3.340951 2.063783 2.590597 4.382804 16 H 1.088644 2.656312 2.080565 3.319208 4.076526 17 H 4.409825 2.136688 3.097527 3.191419 1.093111 18 H 4.416005 2.137495 3.092406 3.198550 1.093084 19 H 4.408275 3.189925 3.085618 2.136005 2.210098 20 H 4.416589 3.197899 3.103514 2.137460 2.211081 11 12 13 14 15 11 C 0.000000 12 O 3.622200 0.000000 13 O 2.464547 4.581341 0.000000 14 H 6.546430 6.022207 5.478796 0.000000 15 H 4.036848 3.863385 2.501925 4.754589 0.000000 16 H 4.383532 2.606666 3.812989 5.144426 1.799461 17 H 2.210174 2.795390 4.330826 7.730855 4.998964 18 H 2.210922 2.804101 4.348165 6.705014 5.150284 19 H 1.093281 4.338229 2.804656 6.435154 4.681074 20 H 1.092956 4.340882 2.789663 7.509429 4.529366 16 17 18 19 20 16 H 0.000000 17 H 4.537359 0.000000 18 H 4.763772 1.760960 0.000000 19 H 5.165880 2.979805 2.400892 0.000000 20 H 4.972090 2.401443 2.975462 1.760883 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.311857 -0.601109 -0.509515 2 6 0 -3.019548 0.665919 -0.894590 3 7 0 -1.910212 1.128753 -0.330468 4 7 0 -1.540827 0.086797 0.412092 5 7 0 -2.359771 -0.958325 0.319421 6 6 0 -0.334811 0.073475 1.240407 7 6 0 1.408345 -1.220286 0.000959 8 7 0 0.869674 -0.008152 0.453647 9 6 0 1.642751 1.113166 0.118585 10 6 0 2.684259 -0.902898 -0.759820 11 6 0 2.833863 0.625627 -0.688450 12 8 0 0.903478 -2.303313 0.214469 13 8 0 1.367016 2.248604 0.446582 14 1 0 -3.622216 1.241068 -1.580645 15 1 0 -0.307779 0.995591 1.819408 16 1 0 -0.415304 -0.799421 1.885944 17 1 0 3.513488 -1.439704 -0.291728 18 1 0 2.587307 -1.280618 -1.780976 19 1 0 2.810931 1.107244 -1.669665 20 1 0 3.751407 0.947739 -0.189540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5071541 0.5974347 0.4873409 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.5372943077 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 -3.311857 -0.601109 -0.509515 2 C 2 1.925 1.100 -3.019548 0.665919 -0.894590 3 N 3 1.830 1.100 -1.910212 1.128753 -0.330468 4 N 4 1.830 1.100 -1.540827 0.086797 0.412092 5 N 5 1.830 1.100 -2.359771 -0.958325 0.319421 6 C 6 1.925 1.100 -0.334811 0.073475 1.240407 7 C 7 1.925 1.100 1.408345 -1.220286 0.000959 8 N 8 1.830 1.100 0.869674 -0.008152 0.453647 9 C 9 1.925 1.100 1.642751 1.113166 0.118585 10 C 10 1.925 1.100 2.684259 -0.902898 -0.759820 11 C 11 1.925 1.100 2.833863 0.625627 -0.688450 12 O 12 1.750 1.100 0.903478 -2.303313 0.214469 13 O 13 1.750 1.100 1.367016 2.248604 0.446582 14 H 14 1.443 1.100 -3.622216 1.241068 -1.580645 15 H 15 1.443 1.100 -0.307779 0.995591 1.819408 16 H 16 1.443 1.100 -0.415304 -0.799421 1.885944 17 H 17 1.443 1.100 3.513488 -1.439704 -0.291728 18 H 18 1.443 1.100 2.587307 -1.280618 -1.780976 19 H 19 1.443 1.100 2.810931 1.107244 -1.669665 20 H 20 1.443 1.100 3.751407 0.947739 -0.189540 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=359768957. Error on total polarization charges = 0.00561 SCF Done: E(RB3LYP) = -657.063897840 A.U. after 9 cycles Convg = 0.7996D-08 -V/T = 2.0091 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000003301 0.000010903 -0.000113310 2 6 -0.000113705 0.000036259 0.000171898 3 7 -0.000012436 -0.000050021 0.000080929 4 7 0.000006853 0.000163290 0.000006435 5 7 0.000115450 -0.000068292 -0.000072036 6 6 0.000065074 -0.000052848 -0.000097281 7 6 -0.000072802 -0.000094708 0.000072863 8 7 0.000008112 0.000091294 0.000001723 9 6 -0.000140101 -0.000143809 0.000205329 10 6 0.000041957 0.000039540 -0.000049174 11 6 0.000045372 0.000046675 -0.000073656 12 8 0.000038200 0.000013232 -0.000059829 13 8 0.000047650 0.000042127 -0.000075861 14 1 -0.000004332 -0.000000004 0.000013712 15 1 0.000008205 -0.000027812 0.000020206 16 1 -0.000021916 0.000001306 -0.000040375 17 1 -0.000016301 -0.000000718 -0.000004674 18 1 0.000008576 -0.000010602 0.000012291 19 1 0.000016796 0.000002145 0.000016122 20 1 -0.000017353 0.000002041 -0.000015311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205329 RMS 0.000068135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000140494 RMS 0.000034689 Search for a local minimum. Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -3.08D-06 DEPred=-2.97D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 3.58D-02 DXNew= 4.0363D+00 1.0727D-01 Trust test= 1.04D+00 RLast= 3.58D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00151 0.00399 0.00485 0.01167 0.01542 Eigenvalues --- 0.01743 0.02213 0.03214 0.03555 0.03791 Eigenvalues --- 0.04168 0.05225 0.05274 0.05553 0.05895 Eigenvalues --- 0.06509 0.06880 0.08549 0.08614 0.09120 Eigenvalues --- 0.10367 0.11529 0.13846 0.15689 0.22449 Eigenvalues --- 0.22685 0.24104 0.24358 0.24977 0.25286 Eigenvalues --- 0.25936 0.26998 0.27922 0.29478 0.30430 Eigenvalues --- 0.31879 0.32085 0.32161 0.32186 0.32199 Eigenvalues --- 0.32262 0.33615 0.35126 0.37487 0.39505 Eigenvalues --- 0.44728 0.49393 0.49533 0.53385 0.63085 Eigenvalues --- 0.70951 0.79269 1.01029 1.01300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.03349977D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19340 -0.14014 -0.08834 0.02618 0.00890 Iteration 1 RMS(Cart)= 0.00270330 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56271 0.00012 0.00002 0.00011 0.00013 2.56284 R2 2.47922 0.00002 0.00001 -0.00007 -0.00007 2.47916 R3 2.50919 0.00000 0.00000 -0.00013 -0.00013 2.50906 R4 2.03940 0.00002 0.00000 0.00006 0.00006 2.03945 R5 2.51661 0.00014 0.00012 0.00015 0.00027 2.51688 R6 2.51521 0.00006 0.00011 0.00000 0.00012 2.51533 R7 2.76492 0.00001 -0.00016 0.00001 -0.00014 2.76477 R8 2.72307 0.00001 0.00007 -0.00001 0.00006 2.72313 R9 2.05822 -0.00002 -0.00002 0.00000 -0.00002 2.05819 R10 2.05724 0.00001 0.00001 0.00003 0.00005 2.05728 R11 2.64856 0.00005 -0.00003 0.00009 0.00006 2.64862 R12 2.87057 -0.00001 0.00002 -0.00005 -0.00003 2.87053 R13 2.29384 0.00003 0.00001 0.00002 0.00004 2.29387 R14 2.65052 0.00000 -0.00002 -0.00001 -0.00002 2.65050 R15 2.87073 0.00001 0.00002 -0.00002 0.00000 2.87073 R16 2.29338 -0.00002 0.00001 -0.00001 -0.00001 2.29337 R17 2.90543 0.00001 0.00004 0.00006 0.00009 2.90552 R18 2.06568 0.00000 -0.00002 0.00001 -0.00001 2.06567 R19 2.06563 0.00000 -0.00001 0.00004 0.00003 2.06566 R20 2.06600 -0.00001 -0.00002 0.00001 0.00000 2.06600 R21 2.06539 0.00001 -0.00002 0.00004 0.00002 2.06541 A1 1.85186 0.00011 -0.00002 0.00032 0.00030 1.85216 A2 1.96613 -0.00009 0.00012 -0.00051 -0.00039 1.96573 A3 2.16285 0.00005 -0.00003 0.00020 0.00017 2.16301 A4 2.15420 0.00004 -0.00009 0.00031 0.00023 2.15443 A5 1.76797 0.00005 -0.00010 0.00052 0.00042 1.76839 A6 1.98764 -0.00001 0.00004 -0.00038 -0.00034 1.98730 A7 2.15486 0.00008 0.00000 0.00051 0.00051 2.15537 A8 2.14056 -0.00008 -0.00005 -0.00016 -0.00021 2.14035 A9 1.85117 -0.00006 -0.00003 0.00005 0.00002 1.85118 A10 1.96103 -0.00003 0.00010 0.00000 0.00010 1.96113 A11 1.88989 -0.00004 0.00017 -0.00017 0.00000 1.88989 A12 1.85673 0.00006 -0.00015 0.00045 0.00030 1.85703 A13 1.89385 0.00004 0.00021 0.00027 0.00048 1.89433 A14 1.91786 -0.00003 -0.00017 -0.00051 -0.00068 1.91718 A15 1.94492 0.00000 -0.00017 -0.00004 -0.00021 1.94471 A16 1.87956 -0.00001 0.00004 -0.00005 0.00000 1.87956 A17 2.15913 0.00002 -0.00003 0.00017 0.00015 2.15928 A18 2.24448 -0.00001 -0.00003 -0.00012 -0.00015 2.24433 A19 2.14909 -0.00004 -0.00011 -0.00024 -0.00035 2.14874 A20 2.14821 0.00004 0.00013 0.00016 0.00030 2.14851 A21 1.98495 0.00000 -0.00003 0.00005 0.00002 1.98497 A22 1.87811 -0.00001 0.00003 -0.00004 -0.00001 1.87811 A23 2.16298 0.00000 -0.00001 0.00006 0.00005 2.16304 A24 2.24208 0.00001 -0.00003 -0.00003 -0.00006 2.24202 A25 1.84025 0.00000 -0.00003 0.00002 -0.00001 1.84024 A26 1.89664 0.00001 0.00009 0.00006 0.00015 1.89680 A27 1.89776 -0.00001 -0.00007 -0.00012 -0.00019 1.89757 A28 1.97635 -0.00001 -0.00001 0.00007 0.00006 1.97641 A29 1.97745 0.00001 -0.00005 -0.00004 -0.00009 1.97736 A30 1.87301 0.00000 0.00007 0.00002 0.00008 1.87309 A31 1.84152 0.00001 -0.00002 0.00002 0.00001 1.84153 A32 1.89544 -0.00003 0.00006 -0.00005 0.00001 1.89545 A33 1.89774 0.00002 -0.00003 -0.00002 -0.00005 1.89769 A34 1.97605 0.00001 -0.00002 0.00002 0.00001 1.97606 A35 1.97782 -0.00002 -0.00006 -0.00001 -0.00007 1.97774 A36 1.87283 0.00000 0.00007 0.00002 0.00009 1.87293 D1 -0.00417 0.00001 -0.00001 0.00015 0.00014 -0.00402 D2 -3.14090 0.00001 0.00007 0.00018 0.00025 -3.14065 D3 0.00476 -0.00002 0.00007 -0.00007 -0.00001 0.00475 D4 0.00162 0.00000 -0.00006 -0.00015 -0.00020 0.00142 D5 3.13838 0.00001 -0.00014 -0.00018 -0.00032 3.13807 D6 0.00155 -0.00001 0.00010 0.00010 0.00020 0.00175 D7 3.12622 -0.00004 -0.00073 -0.00164 -0.00237 3.12385 D8 -0.00414 0.00002 -0.00011 -0.00002 -0.00013 -0.00427 D9 -3.12897 0.00004 0.00071 0.00170 0.00241 -3.12656 D10 -1.25715 0.00001 -0.00143 0.00113 -0.00029 -1.25745 D11 0.83426 0.00001 -0.00099 0.00136 0.00037 0.83462 D12 2.92669 0.00003 -0.00119 0.00147 0.00029 2.92697 D13 1.86607 -0.00002 -0.00233 -0.00076 -0.00309 1.86298 D14 -2.32571 -0.00001 -0.00189 -0.00054 -0.00243 -2.32814 D15 -0.23328 0.00000 -0.00208 -0.00042 -0.00251 -0.23579 D16 -1.48533 -0.00004 -0.00088 -0.00390 -0.00479 -1.49012 D17 1.70561 -0.00004 -0.00061 -0.00313 -0.00373 1.70188 D18 2.70875 0.00000 -0.00130 -0.00387 -0.00517 2.70358 D19 -0.38349 0.00000 -0.00102 -0.00309 -0.00412 -0.38761 D20 0.57827 -0.00001 -0.00112 -0.00368 -0.00480 0.57348 D21 -2.51397 -0.00001 -0.00084 -0.00290 -0.00374 -2.51771 D22 -3.11961 0.00003 0.00021 0.00048 0.00069 -3.11892 D23 -0.02318 0.00003 -0.00004 -0.00023 -0.00027 -0.02344 D24 0.01695 -0.00001 -0.00027 0.00000 -0.00027 0.01668 D25 3.11338 -0.00001 -0.00051 -0.00071 -0.00122 3.11216 D26 0.00851 -0.00001 -0.00009 0.00055 0.00046 0.00897 D27 2.13242 -0.00002 -0.00007 0.00067 0.00060 2.13303 D28 -2.11731 -0.00002 0.00002 0.00066 0.00068 -2.11663 D29 -3.12772 0.00004 0.00041 0.00106 0.00148 -3.12625 D30 -1.00381 0.00003 0.00044 0.00118 0.00162 -1.00219 D31 1.02965 0.00003 0.00052 0.00117 0.00170 1.03134 D32 3.12436 -0.00004 -0.00010 -0.00093 -0.00102 3.12334 D33 -0.01142 0.00003 -0.00012 0.00024 0.00011 -0.01131 D34 0.02791 -0.00004 0.00016 -0.00021 -0.00005 0.02786 D35 -3.10787 0.00003 0.00013 0.00096 0.00109 -3.10679 D36 -0.02047 0.00003 -0.00020 0.00054 0.00034 -0.02013 D37 2.10317 0.00003 -0.00020 0.00056 0.00036 2.10353 D38 -2.14743 0.00003 -0.00010 0.00055 0.00045 -2.14698 D39 3.11497 -0.00005 -0.00018 -0.00069 -0.00087 3.11410 D40 -1.04457 -0.00004 -0.00017 -0.00068 -0.00085 -1.04542 D41 0.98800 -0.00004 -0.00007 -0.00068 -0.00076 0.98725 D42 0.00717 -0.00001 0.00018 -0.00065 -0.00048 0.00670 D43 -2.06344 0.00001 0.00012 -0.00063 -0.00050 -2.06394 D44 2.08157 0.00001 0.00009 -0.00066 -0.00057 2.08100 D45 -2.06426 -0.00002 0.00009 -0.00078 -0.00069 -2.06495 D46 2.14831 0.00000 0.00004 -0.00075 -0.00071 2.14760 D47 0.01014 0.00000 0.00001 -0.00079 -0.00078 0.00936 D48 2.08058 -0.00002 0.00004 -0.00082 -0.00077 2.07981 D49 0.00997 0.00000 -0.00001 -0.00079 -0.00080 0.00917 D50 -2.12821 0.00000 -0.00004 -0.00083 -0.00087 -2.12907 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.009095 0.001800 NO RMS Displacement 0.002705 0.001200 NO Predicted change in Energy=-6.769686D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.447948 -2.031984 2.045180 2 6 0 0.684580 -1.140284 2.724454 3 7 0 0.488407 -0.015286 2.047113 4 7 0 1.164217 -0.263501 0.926593 5 7 0 1.742776 -1.461964 0.900947 6 6 0 1.248308 0.677249 -0.190748 7 6 0 -0.352870 -0.096229 -1.947357 8 7 0 0.006797 0.780813 -0.914941 9 6 0 -0.927039 1.803289 -0.691936 10 6 0 -1.702980 0.349367 -2.482212 11 6 0 -2.081624 1.589361 -1.655737 12 8 0 0.336281 -1.026682 -2.311770 13 8 0 -0.784729 2.682850 0.132043 14 1 0 0.282392 -1.319011 3.709871 15 1 0 1.499768 1.659255 0.207595 16 1 0 2.030275 0.303143 -0.849360 17 1 0 -1.604987 0.556820 -3.550970 18 1 0 -2.412550 -0.475113 -2.374468 19 1 0 -2.999488 1.457539 -1.076594 20 1 0 -2.205483 2.491168 -2.260702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.356199 0.000000 3 N 2.233336 1.327740 0.000000 4 N 2.111699 2.056965 1.331876 0.000000 5 N 1.311912 2.132706 2.231594 1.331053 0.000000 6 C 3.518405 3.481324 2.462738 1.463056 2.452046 7 C 4.788575 4.898181 4.082902 3.254093 3.790752 8 N 4.330249 4.170755 3.104752 2.412770 3.367658 9 C 5.276522 4.788910 3.579538 3.356279 4.508555 10 C 6.008033 5.918520 5.044793 4.496263 5.157511 11 C 6.266483 5.855674 4.784459 4.542797 5.520258 12 O 4.607543 5.049532 4.477268 3.428545 3.534014 13 O 5.556492 4.847248 3.545181 3.620868 4.915179 14 H 2.153613 1.079233 2.122947 3.104570 3.169102 15 H 4.123669 3.851821 2.685286 2.080034 3.206524 16 H 3.764344 4.082466 3.296712 2.055517 2.502366 17 H 6.880350 6.892258 6.004010 5.328225 5.924742 18 H 6.071291 6.002805 5.308236 4.871862 5.382281 19 H 6.457703 5.896524 4.908378 4.930636 5.909588 20 H 7.235128 6.811144 5.665388 5.394620 6.419659 6 7 8 9 10 6 C 0.000000 7 C 2.499543 0.000000 8 N 1.441016 1.401587 0.000000 9 C 2.500258 2.348173 1.402583 0.000000 10 C 3.750788 1.519020 2.359200 2.433323 0.000000 11 C 3.750545 2.432045 2.358820 1.519126 1.537536 12 O 2.869479 1.213866 2.307971 3.496938 2.465998 13 O 2.873999 3.497669 2.310938 1.213599 3.622521 14 H 4.486967 5.822627 5.086659 5.530586 6.713202 15 H 1.089149 3.340331 2.064148 2.592160 4.382746 16 H 1.088668 2.654143 2.080128 3.319778 4.074989 17 H 4.409862 2.136783 3.097849 3.191767 1.093107 18 H 4.415705 2.137348 3.092056 3.198245 1.093099 19 H 4.408780 3.190142 3.085748 2.136013 2.210145 20 H 4.416297 3.197652 3.103316 2.137433 2.211083 11 12 13 14 15 11 C 0.000000 12 O 3.622199 0.000000 13 O 2.464510 4.581432 0.000000 14 H 6.544994 6.028973 5.473070 0.000000 15 H 4.037729 3.862016 2.504472 4.755839 0.000000 16 H 4.383185 2.603209 3.814500 5.145198 1.799342 17 H 2.210257 2.794927 4.330983 7.733094 4.998168 18 H 2.210914 2.804323 4.348003 6.707761 5.150612 19 H 1.093279 4.338706 2.804879 6.433522 4.683282 20 H 1.092968 4.340327 2.789357 7.506978 4.529178 16 17 18 19 20 16 H 0.000000 17 H 4.536318 0.000000 18 H 4.761337 1.761022 0.000000 19 H 5.165538 2.979676 2.400858 0.000000 20 H 4.972020 2.401477 2.975675 1.760950 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.309637 -0.602945 -0.513705 2 6 0 -3.020221 0.666731 -0.892435 3 7 0 -1.912648 1.129255 -0.324767 4 7 0 -1.541373 0.084714 0.413463 5 7 0 -2.357740 -0.961936 0.314626 6 6 0 -0.334902 0.068891 1.240936 7 6 0 1.411174 -1.219487 0.000367 8 7 0 0.869255 -0.008829 0.453223 9 6 0 1.639328 1.114596 0.118347 10 6 0 2.686035 -0.898564 -0.760658 11 6 0 2.831794 0.630354 -0.688670 12 8 0 0.909968 -2.304078 0.214670 13 8 0 1.361179 2.249137 0.447395 14 1 0 -3.623656 1.243786 -1.576261 15 1 0 -0.308460 0.988402 1.824071 16 1 0 -0.413859 -0.806891 1.882784 17 1 0 3.516837 -1.433524 -0.293251 18 1 0 2.589439 -1.275973 -1.781979 19 1 0 2.807844 1.112292 -1.669700 20 1 0 3.748426 0.954501 -0.189379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5062411 0.5976488 0.4873610 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.5272369542 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 -3.309637 -0.602945 -0.513705 2 C 2 1.925 1.100 -3.020221 0.666731 -0.892435 3 N 3 1.830 1.100 -1.912648 1.129255 -0.324767 4 N 4 1.830 1.100 -1.541373 0.084714 0.413463 5 N 5 1.830 1.100 -2.357740 -0.961936 0.314626 6 C 6 1.925 1.100 -0.334902 0.068891 1.240936 7 C 7 1.925 1.100 1.411174 -1.219487 0.000367 8 N 8 1.830 1.100 0.869255 -0.008829 0.453223 9 C 9 1.925 1.100 1.639328 1.114596 0.118347 10 C 10 1.925 1.100 2.686035 -0.898564 -0.760658 11 C 11 1.925 1.100 2.831794 0.630354 -0.688670 12 O 12 1.750 1.100 0.909968 -2.304078 0.214670 13 O 13 1.750 1.100 1.361179 2.249137 0.447395 14 H 14 1.443 1.100 -3.623656 1.243786 -1.576261 15 H 15 1.443 1.100 -0.308460 0.988402 1.824071 16 H 16 1.443 1.100 -0.413859 -0.806891 1.882784 17 H 17 1.443 1.100 3.516837 -1.433524 -0.293251 18 H 18 1.443 1.100 2.589439 -1.275973 -1.781979 19 H 19 1.443 1.100 2.807844 1.112292 -1.669700 20 H 20 1.443 1.100 3.748426 0.954501 -0.189379 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=359768785. Error on total polarization charges = 0.00561 SCF Done: E(RB3LYP) = -657.063898612 A.U. after 8 cycles Convg = 0.9386D-08 -V/T = 2.0091 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000068825 -0.000077583 -0.000067099 2 6 -0.000004191 0.000039877 -0.000033980 3 7 -0.000054363 0.000143550 0.000000001 4 7 -0.000074823 -0.000017023 0.000184220 5 7 0.000060249 -0.000082637 -0.000028179 6 6 0.000079398 0.000041151 -0.000091672 7 6 -0.000032882 -0.000036249 -0.000035413 8 7 0.000018295 0.000026481 0.000038853 9 6 -0.000080391 -0.000050081 0.000101216 10 6 0.000006876 0.000031227 0.000008952 11 6 0.000025936 -0.000003951 -0.000056459 12 8 0.000011584 0.000012116 0.000003582 13 8 0.000033350 0.000006021 -0.000042527 14 1 0.000000460 0.000005501 -0.000015720 15 1 -0.000020693 -0.000017033 0.000030982 16 1 -0.000022755 -0.000017290 0.000000929 17 1 -0.000007111 -0.000007945 0.000001125 18 1 -0.000000785 -0.000000614 -0.000000777 19 1 0.000007399 0.000006648 0.000005097 20 1 -0.000014379 -0.000002165 -0.000003133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184220 RMS 0.000049318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000112628 RMS 0.000027227 Search for a local minimum. Step number 16 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -7.72D-07 DEPred=-6.77D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.32D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00139 0.00365 0.00490 0.01153 0.01579 Eigenvalues --- 0.01757 0.02209 0.03219 0.03519 0.03560 Eigenvalues --- 0.04023 0.05159 0.05274 0.05571 0.05871 Eigenvalues --- 0.06464 0.07005 0.08565 0.08615 0.09101 Eigenvalues --- 0.10394 0.11378 0.13584 0.15693 0.22384 Eigenvalues --- 0.22687 0.23620 0.24484 0.24975 0.25337 Eigenvalues --- 0.25938 0.26989 0.29425 0.30415 0.30908 Eigenvalues --- 0.31941 0.32113 0.32162 0.32191 0.32205 Eigenvalues --- 0.32878 0.33777 0.35142 0.37526 0.40028 Eigenvalues --- 0.44976 0.49186 0.49435 0.56246 0.63067 Eigenvalues --- 0.70974 0.78819 1.01041 1.01352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.31064651D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04273 0.01774 -0.05508 -0.02082 0.01543 Iteration 1 RMS(Cart)= 0.00085330 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56284 0.00011 0.00002 0.00019 0.00021 2.56305 R2 2.47916 -0.00006 -0.00002 -0.00002 -0.00004 2.47911 R3 2.50906 0.00003 -0.00002 0.00008 0.00006 2.50912 R4 2.03945 -0.00001 0.00000 -0.00004 -0.00004 2.03942 R5 2.51688 -0.00003 0.00002 -0.00003 -0.00001 2.51687 R6 2.51533 0.00008 0.00003 0.00012 0.00015 2.51547 R7 2.76477 0.00003 -0.00006 0.00008 0.00002 2.76479 R8 2.72313 0.00001 0.00005 -0.00003 0.00002 2.72314 R9 2.05819 -0.00001 -0.00001 -0.00003 -0.00004 2.05815 R10 2.05728 -0.00001 0.00000 -0.00005 -0.00005 2.05723 R11 2.64862 0.00004 0.00000 0.00010 0.00010 2.64872 R12 2.87053 0.00000 0.00000 -0.00002 -0.00002 2.87051 R13 2.29387 0.00000 0.00000 0.00001 0.00001 2.29389 R14 2.65050 0.00000 0.00000 0.00003 0.00003 2.65052 R15 2.87073 0.00001 0.00000 0.00003 0.00004 2.87077 R16 2.29337 -0.00002 0.00000 -0.00001 -0.00001 2.29336 R17 2.90552 -0.00002 0.00000 -0.00004 -0.00005 2.90548 R18 2.06567 0.00000 0.00000 -0.00003 -0.00003 2.06565 R19 2.06566 0.00000 0.00000 -0.00001 -0.00001 2.06565 R20 2.06600 -0.00001 0.00000 -0.00002 -0.00002 2.06597 R21 2.06541 0.00000 0.00000 -0.00002 -0.00001 2.06540 A1 1.85216 -0.00003 0.00001 -0.00009 -0.00008 1.85207 A2 1.96573 0.00008 0.00000 0.00019 0.00019 1.96593 A3 2.16301 -0.00003 0.00000 -0.00007 -0.00008 2.16294 A4 2.15443 -0.00004 0.00000 -0.00012 -0.00011 2.15431 A5 1.76839 -0.00011 0.00001 -0.00027 -0.00027 1.76813 A6 1.98730 0.00011 -0.00002 0.00027 0.00025 1.98755 A7 2.15537 -0.00003 0.00001 0.00001 0.00003 2.15540 A8 2.14035 -0.00008 0.00000 -0.00029 -0.00029 2.14006 A9 1.85118 -0.00004 0.00000 -0.00010 -0.00010 1.85109 A10 1.96113 -0.00002 0.00004 -0.00011 -0.00007 1.96106 A11 1.88989 -0.00002 0.00000 -0.00015 -0.00015 1.88974 A12 1.85703 0.00001 -0.00002 0.00000 -0.00003 1.85700 A13 1.89433 0.00002 0.00006 0.00012 0.00018 1.89451 A14 1.91718 0.00000 -0.00007 -0.00014 -0.00021 1.91697 A15 1.94471 0.00002 -0.00001 0.00029 0.00028 1.94498 A16 1.87956 0.00000 0.00001 -0.00002 -0.00001 1.87955 A17 2.15928 -0.00002 0.00000 -0.00002 -0.00003 2.15925 A18 2.24433 0.00001 -0.00002 0.00005 0.00003 2.24436 A19 2.14874 -0.00001 -0.00004 -0.00010 -0.00014 2.14860 A20 2.14851 0.00002 0.00004 0.00008 0.00013 2.14864 A21 1.98497 -0.00001 -0.00001 0.00000 -0.00001 1.98495 A22 1.87811 0.00000 0.00001 -0.00003 -0.00002 1.87808 A23 2.16304 -0.00002 0.00000 -0.00004 -0.00004 2.16299 A24 2.24202 0.00002 -0.00001 0.00007 0.00006 2.24208 A25 1.84024 0.00000 -0.00001 0.00002 0.00002 1.84025 A26 1.89680 0.00000 0.00004 -0.00001 0.00003 1.89683 A27 1.89757 0.00000 -0.00003 -0.00001 -0.00004 1.89753 A28 1.97641 0.00000 0.00000 0.00006 0.00006 1.97646 A29 1.97736 0.00000 -0.00001 -0.00002 -0.00003 1.97733 A30 1.87309 0.00000 0.00001 -0.00005 -0.00004 1.87305 A31 1.84153 0.00001 0.00000 0.00004 0.00003 1.84156 A32 1.89545 -0.00001 0.00002 -0.00005 -0.00003 1.89542 A33 1.89769 0.00001 -0.00001 0.00001 0.00001 1.89770 A34 1.97606 0.00001 0.00000 0.00003 0.00003 1.97609 A35 1.97774 -0.00001 -0.00001 0.00001 0.00000 1.97774 A36 1.87293 0.00000 0.00001 -0.00005 -0.00004 1.87289 D1 -0.00402 0.00000 0.00001 -0.00013 -0.00012 -0.00414 D2 -3.14065 0.00000 0.00004 -0.00012 -0.00008 -3.14072 D3 0.00475 0.00000 0.00000 0.00009 0.00009 0.00484 D4 0.00142 0.00000 -0.00002 0.00010 0.00009 0.00150 D5 3.13807 0.00001 -0.00005 0.00010 0.00005 3.13812 D6 0.00175 -0.00001 0.00002 -0.00005 -0.00003 0.00172 D7 3.12385 -0.00001 -0.00039 -0.00020 -0.00058 3.12327 D8 -0.00427 0.00000 -0.00001 -0.00003 -0.00004 -0.00431 D9 -3.12656 0.00001 0.00039 0.00012 0.00050 -3.12606 D10 -1.25745 0.00000 -0.00110 0.00001 -0.00109 -1.25854 D11 0.83462 -0.00001 -0.00099 -0.00001 -0.00100 0.83362 D12 2.92697 0.00001 -0.00101 0.00024 -0.00077 2.92620 D13 1.86298 0.00000 -0.00153 -0.00015 -0.00168 1.86129 D14 -2.32814 -0.00001 -0.00143 -0.00017 -0.00160 -2.32973 D15 -0.23579 0.00001 -0.00145 0.00009 -0.00136 -0.23715 D16 -1.49012 -0.00001 -0.00038 -0.00107 -0.00145 -1.49157 D17 1.70188 -0.00001 -0.00024 -0.00058 -0.00082 1.70106 D18 2.70358 0.00002 -0.00045 -0.00089 -0.00134 2.70224 D19 -0.38761 0.00002 -0.00032 -0.00040 -0.00071 -0.38832 D20 0.57348 -0.00002 -0.00043 -0.00123 -0.00167 0.57181 D21 -2.51771 -0.00001 -0.00030 -0.00074 -0.00104 -2.51875 D22 -3.11892 0.00001 0.00021 0.00015 0.00036 -3.11856 D23 -0.02344 0.00001 0.00009 -0.00030 -0.00021 -0.02365 D24 0.01668 0.00000 -0.00020 0.00039 0.00019 0.01687 D25 3.11216 0.00000 -0.00032 -0.00006 -0.00038 3.11177 D26 0.00897 0.00000 -0.00011 0.00059 0.00047 0.00944 D27 2.13303 0.00000 -0.00010 0.00066 0.00056 2.13359 D28 -2.11663 0.00000 -0.00008 0.00060 0.00052 -2.11611 D29 -3.12625 0.00001 0.00032 0.00033 0.00066 -3.12559 D30 -1.00219 0.00001 0.00034 0.00041 0.00075 -1.00144 D31 1.03134 0.00001 0.00036 0.00034 0.00070 1.03204 D32 3.12334 -0.00002 -0.00014 -0.00059 -0.00073 3.12261 D33 -0.01131 0.00001 -0.00004 0.00021 0.00017 -0.01113 D34 0.02786 -0.00002 -0.00002 -0.00013 -0.00015 0.02771 D35 -3.10679 0.00002 0.00009 0.00066 0.00075 -3.10603 D36 -0.02013 0.00001 -0.00006 0.00049 0.00044 -0.01969 D37 2.10353 0.00002 -0.00005 0.00053 0.00048 2.10401 D38 -2.14698 0.00001 -0.00003 0.00045 0.00042 -2.14657 D39 3.11410 -0.00002 -0.00017 -0.00035 -0.00052 3.11358 D40 -1.04542 -0.00002 -0.00016 -0.00032 -0.00048 -1.04590 D41 0.98725 -0.00002 -0.00015 -0.00039 -0.00054 0.98671 D42 0.00670 -0.00001 0.00010 -0.00065 -0.00054 0.00615 D43 -2.06394 0.00000 0.00008 -0.00063 -0.00054 -2.06449 D44 2.08100 0.00000 0.00008 -0.00060 -0.00052 2.08048 D45 -2.06495 -0.00001 0.00006 -0.00068 -0.00062 -2.06557 D46 2.14760 0.00000 0.00004 -0.00066 -0.00062 2.14698 D47 0.00936 0.00000 0.00004 -0.00063 -0.00060 0.00876 D48 2.07981 -0.00001 0.00005 -0.00065 -0.00060 2.07921 D49 0.00917 0.00000 0.00004 -0.00063 -0.00060 0.00857 D50 -2.12907 0.00001 0.00003 -0.00060 -0.00057 -2.12964 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002998 0.001800 NO RMS Displacement 0.000853 0.001200 YES Predicted change in Energy=-1.705686D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.446617 -2.032402 2.044856 2 6 0 0.684988 -1.139615 2.724876 3 7 0 0.489755 -0.014146 2.047990 4 7 0 1.164270 -0.263333 0.926910 5 7 0 1.741190 -1.462653 0.900450 6 6 0 1.248299 0.677022 -0.190778 7 6 0 -0.352577 -0.095949 -1.947827 8 7 0 0.006602 0.780514 -0.914678 9 6 0 -0.927570 1.802611 -0.691251 10 6 0 -1.702780 0.349502 -2.482539 11 6 0 -2.081724 1.589130 -1.655696 12 8 0 0.337105 -1.025753 -2.312917 13 8 0 -0.785328 2.682061 0.132851 14 1 0 0.283380 -1.317938 3.710582 15 1 0 1.500121 1.659018 0.207306 16 1 0 2.029810 0.302347 -0.849565 17 1 0 -1.604888 0.557231 -3.551238 18 1 0 -2.412138 -0.475179 -2.374998 19 1 0 -2.999842 1.457133 -1.077018 20 1 0 -2.205289 2.491200 -2.260315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.356309 0.000000 3 N 2.233596 1.327770 0.000000 4 N 2.111665 2.056761 1.331872 0.000000 5 N 1.311889 2.132709 2.231840 1.331130 0.000000 6 C 3.518291 3.481168 2.462759 1.463064 2.451924 7 C 4.788368 4.898973 4.084454 3.254683 3.790042 8 N 4.329548 4.170547 3.105209 2.412729 3.366791 9 C 5.275450 4.788211 3.579505 3.355944 4.507520 10 C 6.007452 5.919128 5.046299 4.496653 5.156496 11 C 6.265683 5.855780 4.785425 4.542902 5.519233 12 O 4.608096 5.051074 4.479303 3.429573 3.533846 13 O 5.555493 4.846197 3.544450 3.620332 4.914382 14 H 2.153653 1.079214 2.122893 3.104349 3.169068 15 H 4.123838 3.851617 2.684853 2.079918 3.206773 16 H 3.764152 4.082209 3.296628 2.055485 2.502215 17 H 6.879982 6.892926 6.005443 5.328731 5.923993 18 H 6.070424 6.003531 5.310024 4.872184 5.380873 19 H 6.457086 5.897074 4.909952 4.931082 5.908716 20 H 7.234217 6.810922 5.665820 5.394422 6.418574 6 7 8 9 10 6 C 0.000000 7 C 2.499503 0.000000 8 N 1.441026 1.401640 0.000000 9 C 2.500366 2.348219 1.402597 0.000000 10 C 3.750774 1.519010 2.359225 2.433349 0.000000 11 C 3.750598 2.432033 2.358829 1.519145 1.537512 12 O 2.869354 1.213873 2.308009 3.496976 2.466014 13 O 2.874118 3.497690 2.310920 1.213593 3.622542 14 H 4.486819 5.823683 5.086564 5.529950 6.714159 15 H 1.089128 3.340209 2.064271 2.592625 4.382770 16 H 1.088641 2.653411 2.079965 3.319932 4.074439 17 H 4.409957 2.136785 3.098096 3.192062 1.093093 18 H 4.415563 2.137307 3.091861 3.198012 1.093094 19 H 4.409161 3.190358 3.085916 2.135997 2.210137 20 H 4.416051 3.197426 3.103168 2.137449 2.211056 11 12 13 14 15 11 C 0.000000 12 O 3.622193 0.000000 13 O 2.464557 4.581432 0.000000 14 H 6.545357 6.030821 5.471954 0.000000 15 H 4.037979 3.861622 2.505083 4.755593 0.000000 16 H 4.382963 2.602019 3.814863 5.144927 1.799472 17 H 2.210264 2.794747 4.331177 7.734070 4.998166 18 H 2.210869 2.804518 4.347871 6.708975 5.150618 19 H 1.093267 4.339053 2.805050 6.434414 4.684007 20 H 1.092960 4.339987 2.789259 7.506971 4.528990 16 17 18 19 20 16 H 0.000000 17 H 4.535970 0.000000 18 H 4.760504 1.760983 0.000000 19 H 5.165526 2.979511 2.400829 0.000000 20 H 4.971655 2.401499 2.975793 1.760909 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.308777 -0.603940 -0.514981 2 6 0 -3.020675 0.666828 -0.891439 3 7 0 -1.913809 1.129859 -0.322735 4 7 0 -1.541583 0.084371 0.413665 5 7 0 -2.356614 -0.963233 0.312876 6 6 0 -0.334973 0.068076 1.240938 7 6 0 1.411838 -1.219271 0.000412 8 7 0 0.869026 -0.008808 0.452884 9 6 0 1.638446 1.115036 0.117852 10 6 0 2.686455 -0.897670 -0.760715 11 6 0 2.831486 0.631290 -0.688652 12 8 0 0.911482 -2.304157 0.215241 13 8 0 1.359871 2.249375 0.447215 14 1 0 -3.624622 1.244322 -1.574412 15 1 0 -0.308773 0.987106 1.824802 16 1 0 -0.413551 -0.808407 1.881830 17 1 0 3.517562 -1.432307 -0.293514 18 1 0 2.589886 -1.275029 -1.782051 19 1 0 2.807752 1.113252 -1.669662 20 1 0 3.747758 0.955847 -0.188983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5060210 0.5977262 0.4873474 Standard basis: 6-31G(d,p) (6D, 7F) There are 230 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 230 basis functions, 413 primitive gaussians, 230 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.5238219194 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.830 1.100 -3.308777 -0.603940 -0.514981 2 C 2 1.925 1.100 -3.020675 0.666828 -0.891439 3 N 3 1.830 1.100 -1.913809 1.129859 -0.322735 4 N 4 1.830 1.100 -1.541583 0.084371 0.413665 5 N 5 1.830 1.100 -2.356614 -0.963233 0.312876 6 C 6 1.925 1.100 -0.334973 0.068076 1.240938 7 C 7 1.925 1.100 1.411838 -1.219271 0.000412 8 N 8 1.830 1.100 0.869026 -0.008808 0.452884 9 C 9 1.925 1.100 1.638446 1.115036 0.117852 10 C 10 1.925 1.100 2.686455 -0.897670 -0.760715 11 C 11 1.925 1.100 2.831486 0.631290 -0.688652 12 O 12 1.750 1.100 0.911482 -2.304157 0.215241 13 O 13 1.750 1.100 1.359871 2.249375 0.447215 14 H 14 1.443 1.100 -3.624622 1.244322 -1.574412 15 H 15 1.443 1.100 -0.308773 0.987106 1.824802 16 H 16 1.443 1.100 -0.413551 -0.808407 1.881830 17 H 17 1.443 1.100 3.517562 -1.432307 -0.293514 18 H 18 1.443 1.100 2.589886 -1.275029 -1.782051 19 H 19 1.443 1.100 2.807752 1.113252 -1.669662 20 H 20 1.443 1.100 3.747758 0.955847 -0.188983 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 230 RedAO= T NBF= 230 NBsUse= 230 1.00D-06 NBFU= 230 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=359768747. Error on total polarization charges = 0.00561 SCF Done: E(RB3LYP) = -657.063898778 A.U. after 8 cycles Convg = 0.3859D-08 -V/T = 2.0091 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000009311 -0.000002158 -0.000013877 2 6 0.000013668 -0.000008108 0.000015249 3 7 0.000009024 -0.000011646 -0.000024120 4 7 -0.000014073 0.000008072 0.000038253 5 7 0.000005305 0.000000400 0.000024757 6 6 0.000036623 0.000026346 -0.000052372 7 6 -0.000007792 -0.000014475 -0.000021689 8 7 -0.000007901 0.000005913 0.000018783 9 6 -0.000002062 -0.000001811 0.000005421 10 6 0.000007854 0.000018147 0.000013173 11 6 0.000006304 -0.000018986 -0.000008340 12 8 -0.000005522 0.000017211 0.000007467 13 8 0.000003504 -0.000010781 -0.000007615 14 1 0.000001139 -0.000001414 0.000001209 15 1 -0.000013810 -0.000001336 0.000016003 16 1 -0.000001430 -0.000003162 -0.000006822 17 1 -0.000004172 -0.000003837 -0.000005261 18 1 -0.000006400 -0.000004730 0.000000968 19 1 -0.000006381 0.000002161 0.000001757 20 1 -0.000004566 0.000004192 -0.000002942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052372 RMS 0.000014304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000045531 RMS 0.000007680 Search for a local minimum. Step number 17 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -1.66D-07 DEPred=-1.71D-07 R= 9.74D-01 Trust test= 9.74D-01 RLast= 5.33D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00335 0.00498 0.01128 0.01560 Eigenvalues --- 0.01759 0.02205 0.03213 0.03559 0.03569 Eigenvalues --- 0.04030 0.05108 0.05274 0.05566 0.05932 Eigenvalues --- 0.06481 0.06791 0.08559 0.08614 0.09055 Eigenvalues --- 0.10374 0.11409 0.13412 0.15700 0.22586 Eigenvalues --- 0.22687 0.23997 0.24454 0.24983 0.25378 Eigenvalues --- 0.25955 0.27012 0.29414 0.30439 0.31852 Eigenvalues --- 0.31994 0.32151 0.32162 0.32200 0.32204 Eigenvalues --- 0.33243 0.33822 0.35396 0.37344 0.40341 Eigenvalues --- 0.44981 0.48857 0.49408 0.56438 0.62782 Eigenvalues --- 0.72561 0.79531 1.01138 1.01327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.22230177D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02691 0.02049 -0.10692 0.04274 0.01677 Iteration 1 RMS(Cart)= 0.00028200 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56305 -0.00001 0.00001 -0.00001 0.00000 2.56305 R2 2.47911 -0.00001 -0.00001 0.00000 -0.00001 2.47910 R3 2.50912 0.00001 0.00000 0.00002 0.00002 2.50914 R4 2.03942 0.00000 0.00000 0.00000 0.00000 2.03942 R5 2.51687 -0.00001 -0.00004 -0.00001 -0.00005 2.51683 R6 2.51547 0.00001 -0.00003 0.00004 0.00001 2.51548 R7 2.76479 0.00005 0.00004 0.00009 0.00014 2.76493 R8 2.72314 0.00002 -0.00001 0.00005 0.00004 2.72318 R9 2.05815 0.00000 0.00000 0.00001 0.00001 2.05816 R10 2.05723 0.00000 0.00000 0.00001 0.00001 2.05724 R11 2.64872 0.00001 0.00002 0.00001 0.00003 2.64875 R12 2.87051 0.00000 -0.00001 0.00000 -0.00001 2.87050 R13 2.29389 -0.00002 0.00000 -0.00002 -0.00002 2.29387 R14 2.65052 -0.00001 0.00000 -0.00002 -0.00001 2.65051 R15 2.87077 0.00000 0.00000 0.00002 0.00002 2.87078 R16 2.29336 -0.00001 -0.00001 -0.00001 -0.00001 2.29334 R17 2.90548 -0.00001 -0.00002 -0.00004 -0.00006 2.90542 R18 2.06565 0.00000 0.00001 0.00001 0.00002 2.06566 R19 2.06565 0.00001 0.00001 0.00001 0.00002 2.06567 R20 2.06597 0.00000 0.00001 0.00001 0.00002 2.06599 R21 2.06540 0.00001 0.00001 0.00001 0.00002 2.06542 A1 1.85207 0.00000 0.00001 -0.00002 -0.00001 1.85206 A2 1.96593 -0.00001 -0.00004 0.00002 -0.00002 1.96591 A3 2.16294 0.00000 0.00001 0.00000 0.00001 2.16295 A4 2.15431 0.00000 0.00003 -0.00002 0.00001 2.15432 A5 1.76813 0.00001 0.00003 0.00000 0.00003 1.76815 A6 1.98755 -0.00002 -0.00001 -0.00002 -0.00002 1.98753 A7 2.15540 0.00001 0.00002 0.00002 0.00004 2.15543 A8 2.14006 0.00001 -0.00001 -0.00001 -0.00001 2.14004 A9 1.85109 0.00001 0.00001 0.00002 0.00002 1.85111 A10 1.96106 0.00000 -0.00004 0.00001 -0.00002 1.96104 A11 1.88974 -0.00001 -0.00008 -0.00004 -0.00012 1.88962 A12 1.85700 0.00000 0.00007 -0.00004 0.00003 1.85703 A13 1.89451 0.00000 -0.00005 0.00000 -0.00005 1.89446 A14 1.91697 0.00000 0.00003 0.00000 0.00003 1.91700 A15 1.94498 0.00001 0.00007 0.00007 0.00014 1.94512 A16 1.87955 0.00000 -0.00001 0.00002 0.00001 1.87957 A17 2.15925 -0.00001 0.00000 -0.00004 -0.00004 2.15921 A18 2.24436 0.00000 0.00001 0.00002 0.00003 2.24439 A19 2.14860 0.00001 0.00002 0.00002 0.00004 2.14864 A20 2.14864 0.00000 -0.00002 0.00002 -0.00001 2.14863 A21 1.98495 -0.00001 0.00001 -0.00004 -0.00004 1.98491 A22 1.87808 0.00001 -0.00001 0.00003 0.00002 1.87811 A23 2.16299 -0.00001 0.00000 -0.00003 -0.00004 2.16295 A24 2.24208 0.00000 0.00001 0.00000 0.00002 2.24209 A25 1.84025 0.00000 0.00001 0.00000 0.00001 1.84026 A26 1.89683 0.00000 -0.00001 0.00003 0.00002 1.89684 A27 1.89753 0.00000 0.00001 0.00000 0.00001 1.89754 A28 1.97646 0.00000 0.00000 0.00002 0.00003 1.97649 A29 1.97733 0.00000 0.00001 -0.00004 -0.00002 1.97731 A30 1.87305 0.00000 -0.00002 -0.00001 -0.00004 1.87302 A31 1.84156 0.00000 0.00001 -0.00001 0.00000 1.84156 A32 1.89542 0.00000 -0.00002 0.00004 0.00002 1.89544 A33 1.89770 0.00000 0.00001 -0.00001 0.00000 1.89770 A34 1.97609 0.00000 0.00001 0.00002 0.00003 1.97612 A35 1.97774 0.00000 0.00002 -0.00002 -0.00001 1.97774 A36 1.87289 0.00000 -0.00002 -0.00001 -0.00004 1.87285 D1 -0.00414 0.00001 0.00001 0.00023 0.00023 -0.00391 D2 -3.14072 0.00000 -0.00001 0.00002 0.00001 -3.14072 D3 0.00484 -0.00001 -0.00003 -0.00014 -0.00018 0.00466 D4 0.00150 -0.00001 0.00003 -0.00020 -0.00017 0.00133 D5 3.13812 0.00000 0.00004 0.00001 0.00005 3.13816 D6 0.00172 0.00000 -0.00005 0.00011 0.00006 0.00178 D7 3.12327 0.00000 0.00009 -0.00007 0.00003 3.12330 D8 -0.00431 0.00000 0.00005 0.00002 0.00008 -0.00423 D9 -3.12606 0.00000 -0.00009 0.00019 0.00011 -3.12595 D10 -1.25854 0.00001 0.00037 0.00023 0.00060 -1.25794 D11 0.83362 0.00000 0.00023 0.00020 0.00044 0.83406 D12 2.92620 0.00000 0.00031 0.00024 0.00055 2.92676 D13 1.86129 0.00001 0.00053 0.00004 0.00057 1.86186 D14 -2.32973 0.00000 0.00039 0.00002 0.00041 -2.32933 D15 -0.23715 0.00000 0.00047 0.00006 0.00052 -0.23663 D16 -1.49157 -0.00001 0.00008 -0.00013 -0.00005 -1.49161 D17 1.70106 -0.00001 0.00004 0.00011 0.00016 1.70122 D18 2.70224 0.00001 0.00024 -0.00008 0.00015 2.70239 D19 -0.38832 0.00001 0.00020 0.00016 0.00036 -0.38796 D20 0.57181 0.00000 0.00016 -0.00017 -0.00001 0.57180 D21 -2.51875 0.00000 0.00013 0.00007 0.00020 -2.51855 D22 -3.11856 0.00000 0.00007 0.00002 0.00009 -3.11847 D23 -0.02365 0.00000 0.00010 -0.00020 -0.00010 -0.02376 D24 0.01687 0.00000 -0.00002 0.00010 0.00008 0.01695 D25 3.11177 0.00000 0.00001 -0.00012 -0.00011 3.11166 D26 0.00944 0.00000 -0.00002 0.00024 0.00022 0.00967 D27 2.13359 0.00000 -0.00002 0.00028 0.00027 2.13386 D28 -2.11611 0.00000 -0.00004 0.00029 0.00024 -2.11587 D29 -3.12559 0.00000 0.00008 0.00016 0.00023 -3.12536 D30 -1.00144 0.00000 0.00008 0.00020 0.00028 -1.00116 D31 1.03204 0.00000 0.00005 0.00020 0.00025 1.03229 D32 3.12261 0.00000 -0.00010 -0.00015 -0.00026 3.12235 D33 -0.01113 0.00000 0.00006 -0.00016 -0.00010 -0.01123 D34 0.02771 0.00000 -0.00013 0.00006 -0.00007 0.02764 D35 -3.10603 0.00000 0.00003 0.00006 0.00009 -3.10594 D36 -0.01969 0.00000 0.00011 0.00009 0.00021 -0.01949 D37 2.10401 0.00000 0.00011 0.00013 0.00024 2.10425 D38 -2.14657 0.00000 0.00008 0.00013 0.00021 -2.14636 D39 3.11358 0.00000 -0.00007 0.00010 0.00003 3.11362 D40 -1.04590 0.00000 -0.00006 0.00014 0.00007 -1.04583 D41 0.98671 0.00000 -0.00010 0.00014 0.00004 0.98675 D42 0.00615 0.00000 -0.00005 -0.00020 -0.00026 0.00589 D43 -2.06449 0.00000 -0.00004 -0.00025 -0.00029 -2.06478 D44 2.08048 0.00000 -0.00003 -0.00023 -0.00026 2.08023 D45 -2.06557 0.00000 -0.00005 -0.00025 -0.00030 -2.06587 D46 2.14698 0.00000 -0.00003 -0.00030 -0.00033 2.14665 D47 0.00876 0.00000 -0.00002 -0.00028 -0.00030 0.00847 D48 2.07921 0.00000 -0.00003 -0.00022 -0.00025 2.07896 D49 0.00857 0.00000 -0.00002 -0.00027 -0.00028 0.00829 D50 -2.12964 0.00000 0.00000 -0.00025 -0.00025 -2.12989 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001280 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-1.941047D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3563 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3119 -DE/DX = 0.0 ! ! R3 R(2,3) 1.3278 -DE/DX = 0.0 ! ! R4 R(2,14) 1.0792 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3319 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3311 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4631 -DE/DX = 0.0 ! ! R8 R(6,8) 1.441 -DE/DX = 0.0 ! ! R9 R(6,15) 1.0891 -DE/DX = 0.0 ! ! R10 R(6,16) 1.0886 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4016 -DE/DX = 0.0 ! ! R12 R(7,10) 1.519 -DE/DX = 0.0 ! ! R13 R(7,12) 1.2139 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4026 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5191 -DE/DX = 0.0 ! ! R16 R(9,13) 1.2136 -DE/DX = 0.0 ! ! R17 R(10,11) 1.5375 -DE/DX = 0.0 ! ! R18 R(10,17) 1.0931 -DE/DX = 0.0 ! ! R19 R(10,18) 1.0931 -DE/DX = 0.0 ! ! R20 R(11,19) 1.0933 -DE/DX = 0.0 ! ! R21 R(11,20) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.116 -DE/DX = 0.0 ! ! A2 A(1,2,3) 112.6392 -DE/DX = 0.0 ! ! A3 A(1,2,14) 123.9271 -DE/DX = 0.0 ! ! A4 A(3,2,14) 123.4331 -DE/DX = 0.0 ! ! A5 A(2,3,4) 101.3063 -DE/DX = 0.0 ! ! A6 A(3,4,5) 113.8783 -DE/DX = 0.0 ! ! A7 A(3,4,6) 123.4951 -DE/DX = 0.0 ! ! A8 A(5,4,6) 122.6162 -DE/DX = 0.0 ! ! A9 A(1,5,4) 106.0594 -DE/DX = 0.0 ! ! A10 A(4,6,8) 112.3606 -DE/DX = 0.0 ! ! A11 A(4,6,15) 108.2741 -DE/DX = 0.0 ! ! A12 A(4,6,16) 106.3985 -DE/DX = 0.0 ! ! A13 A(8,6,15) 108.5475 -DE/DX = 0.0 ! ! A14 A(8,6,16) 109.8342 -DE/DX = 0.0 ! ! A15 A(15,6,16) 111.4393 -DE/DX = 0.0 ! ! A16 A(8,7,10) 107.6904 -DE/DX = 0.0 ! ! A17 A(8,7,12) 123.7159 -DE/DX = 0.0 ! ! A18 A(10,7,12) 128.5926 -DE/DX = 0.0 ! ! A19 A(6,8,7) 123.1056 -DE/DX = 0.0 ! ! A20 A(6,8,9) 123.1077 -DE/DX = 0.0 ! ! A21 A(7,8,9) 113.7295 -DE/DX = 0.0 ! ! A22 A(8,9,11) 107.6063 -DE/DX = 0.0 ! ! A23 A(8,9,13) 123.9303 -DE/DX = 0.0 ! ! A24 A(11,9,13) 128.4616 -DE/DX = 0.0 ! ! A25 A(7,10,11) 105.4386 -DE/DX = 0.0 ! ! A26 A(7,10,17) 108.6801 -DE/DX = 0.0 ! ! A27 A(7,10,18) 108.7206 -DE/DX = 0.0 ! ! A28 A(11,10,17) 113.243 -DE/DX = 0.0 ! ! A29 A(11,10,18) 113.2926 -DE/DX = 0.0 ! ! A30 A(17,10,18) 107.318 -DE/DX = 0.0 ! ! A31 A(9,11,10) 105.5135 -DE/DX = 0.0 ! ! A32 A(9,11,19) 108.5996 -DE/DX = 0.0 ! ! A33 A(9,11,20) 108.7301 -DE/DX = 0.0 ! ! A34 A(10,11,19) 113.2216 -DE/DX = 0.0 ! ! A35 A(10,11,20) 113.3163 -DE/DX = 0.0 ! ! A36 A(19,11,20) 107.3086 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.2372 -DE/DX = 0.0 ! ! D2 D(5,1,2,14) -179.9502 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.2771 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0862 -DE/DX = 0.0 ! ! D5 D(14,2,3,4) 179.8008 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 0.0988 -DE/DX = 0.0 ! ! D7 D(2,3,4,6) 178.9502 -DE/DX = 0.0 ! ! D8 D(3,4,5,1) -0.247 -DE/DX = 0.0 ! ! D9 D(6,4,5,1) -179.1098 -DE/DX = 0.0 ! ! D10 D(3,4,6,8) -72.1088 -DE/DX = 0.0 ! ! D11 D(3,4,6,15) 47.763 -DE/DX = 0.0 ! ! D12 D(3,4,6,16) 167.6591 -DE/DX = 0.0 ! ! D13 D(5,4,6,8) 106.6443 -DE/DX = 0.0 ! ! D14 D(5,4,6,15) -133.4839 -DE/DX = 0.0 ! ! D15 D(5,4,6,16) -13.5878 -DE/DX = 0.0 ! ! D16 D(4,6,8,7) -85.4604 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) 97.4636 -DE/DX = 0.0 ! ! D18 D(15,6,8,7) 154.8268 -DE/DX = 0.0 ! ! D19 D(15,6,8,9) -22.2493 -DE/DX = 0.0 ! ! D20 D(16,6,8,7) 32.7623 -DE/DX = 0.0 ! ! D21 D(16,6,8,9) -144.3137 -DE/DX = 0.0 ! ! D22 D(10,7,8,6) -178.6801 -DE/DX = 0.0 ! ! D23 D(10,7,8,9) -1.3553 -DE/DX = 0.0 ! ! D24 D(12,7,8,6) 0.9667 -DE/DX = 0.0 ! ! D25 D(12,7,8,9) 178.2915 -DE/DX = 0.0 ! ! D26 D(8,7,10,11) 0.5409 -DE/DX = 0.0 ! ! D27 D(8,7,10,17) 122.2457 -DE/DX = 0.0 ! ! D28 D(8,7,10,18) -121.2442 -DE/DX = 0.0 ! ! D29 D(12,7,10,11) -179.0832 -DE/DX = 0.0 ! ! D30 D(12,7,10,17) -57.3784 -DE/DX = 0.0 ! ! D31 D(12,7,10,18) 59.1317 -DE/DX = 0.0 ! ! D32 D(6,8,9,11) 178.9123 -DE/DX = 0.0 ! ! D33 D(6,8,9,13) -0.6379 -DE/DX = 0.0 ! ! D34 D(7,8,9,11) 1.5876 -DE/DX = 0.0 ! ! D35 D(7,8,9,13) -177.9626 -DE/DX = 0.0 ! ! D36 D(8,9,11,10) -1.1282 -DE/DX = 0.0 ! ! D37 D(8,9,11,19) 120.5508 -DE/DX = 0.0 ! ! D38 D(8,9,11,20) -122.9892 -DE/DX = 0.0 ! ! D39 D(13,9,11,10) 178.3952 -DE/DX = 0.0 ! ! D40 D(13,9,11,19) -59.9259 -DE/DX = 0.0 ! ! D41 D(13,9,11,20) 56.5341 -DE/DX = 0.0 ! ! D42 D(7,10,11,9) 0.3524 -DE/DX = 0.0 ! ! D43 D(7,10,11,19) -118.2864 -DE/DX = 0.0 ! ! D44 D(7,10,11,20) 119.2029 -DE/DX = 0.0 ! ! D45 D(17,10,11,9) -118.3484 -DE/DX = 0.0 ! ! D46 D(17,10,11,19) 123.0128 -DE/DX = 0.0 ! ! D47 D(17,10,11,20) 0.5021 -DE/DX = 0.0 ! ! D48 D(18,10,11,9) 119.13 -DE/DX = 0.0 ! ! D49 D(18,10,11,19) 0.4912 -DE/DX = 0.0 ! ! D50 D(18,10,11,20) -122.0195 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.446617 -2.032402 2.044856 2 6 0 0.684988 -1.139615 2.724876 3 7 0 0.489755 -0.014146 2.047990 4 7 0 1.164270 -0.263333 0.926910 5 7 0 1.741190 -1.462653 0.900450 6 6 0 1.248299 0.677022 -0.190778 7 6 0 -0.352577 -0.095949 -1.947827 8 7 0 0.006602 0.780514 -0.914678 9 6 0 -0.927570 1.802611 -0.691251 10 6 0 -1.702780 0.349502 -2.482539 11 6 0 -2.081724 1.589130 -1.655696 12 8 0 0.337105 -1.025753 -2.312917 13 8 0 -0.785328 2.682061 0.132851 14 1 0 0.283380 -1.317938 3.710582 15 1 0 1.500121 1.659018 0.207306 16 1 0 2.029810 0.302347 -0.849565 17 1 0 -1.604888 0.557231 -3.551238 18 1 0 -2.412138 -0.475179 -2.374998 19 1 0 -2.999842 1.457133 -1.077018 20 1 0 -2.205289 2.491200 -2.260315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.356309 0.000000 3 N 2.233596 1.327770 0.000000 4 N 2.111665 2.056761 1.331872 0.000000 5 N 1.311889 2.132709 2.231840 1.331130 0.000000 6 C 3.518291 3.481168 2.462759 1.463064 2.451924 7 C 4.788368 4.898973 4.084454 3.254683 3.790042 8 N 4.329548 4.170547 3.105209 2.412729 3.366791 9 C 5.275450 4.788211 3.579505 3.355944 4.507520 10 C 6.007452 5.919128 5.046299 4.496653 5.156496 11 C 6.265683 5.855780 4.785425 4.542902 5.519233 12 O 4.608096 5.051074 4.479303 3.429573 3.533846 13 O 5.555493 4.846197 3.544450 3.620332 4.914382 14 H 2.153653 1.079214 2.122893 3.104349 3.169068 15 H 4.123838 3.851617 2.684853 2.079918 3.206773 16 H 3.764152 4.082209 3.296628 2.055485 2.502215 17 H 6.879982 6.892926 6.005443 5.328731 5.923993 18 H 6.070424 6.003531 5.310024 4.872184 5.380873 19 H 6.457086 5.897074 4.909952 4.931082 5.908716 20 H 7.234217 6.810922 5.665820 5.394422 6.418574 6 7 8 9 10 6 C 0.000000 7 C 2.499503 0.000000 8 N 1.441026 1.401640 0.000000 9 C 2.500366 2.348219 1.402597 0.000000 10 C 3.750774 1.519010 2.359225 2.433349 0.000000 11 C 3.750598 2.432033 2.358829 1.519145 1.537512 12 O 2.869354 1.213873 2.308009 3.496976 2.466014 13 O 2.874118 3.497690 2.310920 1.213593 3.622542 14 H 4.486819 5.823683 5.086564 5.529950 6.714159 15 H 1.089128 3.340209 2.064271 2.592625 4.382770 16 H 1.088641 2.653411 2.079965 3.319932 4.074439 17 H 4.409957 2.136785 3.098096 3.192062 1.093093 18 H 4.415563 2.137307 3.091861 3.198012 1.093094 19 H 4.409161 3.190358 3.085916 2.135997 2.210137 20 H 4.416051 3.197426 3.103168 2.137449 2.211056 11 12 13 14 15 11 C 0.000000 12 O 3.622193 0.000000 13 O 2.464557 4.581432 0.000000 14 H 6.545357 6.030821 5.471954 0.000000 15 H 4.037979 3.861622 2.505083 4.755593 0.000000 16 H 4.382963 2.602019 3.814863 5.144927 1.799472 17 H 2.210264 2.794747 4.331177 7.734070 4.998166 18 H 2.210869 2.804518 4.347871 6.708975 5.150618 19 H 1.093267 4.339053 2.805050 6.434414 4.684007 20 H 1.092960 4.339987 2.789259 7.506971 4.528990 16 17 18 19 20 16 H 0.000000 17 H 4.535970 0.000000 18 H 4.760504 1.760983 0.000000 19 H 5.165526 2.979511 2.400829 0.000000 20 H 4.971655 2.401499 2.975793 1.760909 0.000000 Stoichiometry C6H7N5O2 Framework group C1[X(C6H7N5O2)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.308777 -0.603940 -0.514981 2 6 0 -3.020675 0.666828 -0.891439 3 7 0 -1.913809 1.129859 -0.322735 4 7 0 -1.541583 0.084371 0.413665 5 7 0 -2.356614 -0.963233 0.312876 6 6 0 -0.334973 0.068076 1.240938 7 6 0 1.411838 -1.219271 0.000412 8 7 0 0.869026 -0.008808 0.452884 9 6 0 1.638446 1.115036 0.117852 10 6 0 2.686455 -0.897670 -0.760715 11 6 0 2.831486 0.631290 -0.688652 12 8 0 0.911482 -2.304157 0.215241 13 8 0 1.359871 2.249375 0.447215 14 1 0 -3.624622 1.244322 -1.574412 15 1 0 -0.308773 0.987106 1.824802 16 1 0 -0.413551 -0.808407 1.881830 17 1 0 3.517562 -1.432307 -0.293514 18 1 0 2.589886 -1.275029 -1.782051 19 1 0 2.807752 1.113252 -1.669662 20 1 0 3.747758 0.955847 -0.188983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5060210 0.5977262 0.4873474 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15519 -19.15499 -14.47600 -14.42378 -14.40683 Alpha occ. eigenvalues -- -14.39528 -14.38015 -10.32245 -10.32211 -10.29568 Alpha occ. eigenvalues -- -10.25970 -10.21375 -10.21350 -1.16206 -1.08302 Alpha occ. eigenvalues -- -1.06209 -0.98450 -0.95817 -0.90528 -0.82744 Alpha occ. eigenvalues -- -0.75338 -0.70442 -0.67332 -0.65192 -0.63254 Alpha occ. eigenvalues -- -0.58695 -0.55438 -0.51153 -0.50419 -0.49308 Alpha occ. eigenvalues -- -0.48401 -0.46991 -0.45143 -0.43653 -0.42647 Alpha occ. eigenvalues -- -0.42298 -0.41370 -0.40966 -0.39306 -0.35427 Alpha occ. eigenvalues -- -0.33537 -0.33084 -0.31540 -0.30862 -0.29940 Alpha occ. eigenvalues -- -0.29598 -0.27372 Alpha virt. eigenvalues -- -0.04167 -0.02902 0.00872 0.01936 0.09488 Alpha virt. eigenvalues -- 0.11598 0.12433 0.13117 0.13906 0.14769 Alpha virt. eigenvalues -- 0.15706 0.16439 0.17639 0.20583 0.22045 Alpha virt. eigenvalues -- 0.22148 0.22466 0.23225 0.26435 0.29054 Alpha virt. eigenvalues -- 0.30755 0.32561 0.33034 0.40481 0.41668 Alpha virt. eigenvalues -- 0.45472 0.47977 0.49620 0.51439 0.52413 Alpha virt. eigenvalues -- 0.53967 0.57287 0.58271 0.59184 0.59705 Alpha virt. eigenvalues -- 0.60838 0.61349 0.62266 0.63639 0.63906 Alpha virt. eigenvalues -- 0.66327 0.67623 0.69467 0.70107 0.70572 Alpha virt. eigenvalues -- 0.72688 0.72911 0.75040 0.76228 0.76563 Alpha virt. eigenvalues -- 0.78752 0.80046 0.80697 0.81840 0.83107 Alpha virt. eigenvalues -- 0.83645 0.85037 0.85848 0.88247 0.89895 Alpha virt. eigenvalues -- 0.90477 0.90917 0.91997 0.92997 0.93617 Alpha virt. eigenvalues -- 0.99548 1.00455 1.02085 1.05943 1.07561 Alpha virt. eigenvalues -- 1.08350 1.11333 1.16130 1.17291 1.19123 Alpha virt. eigenvalues -- 1.26121 1.29660 1.32143 1.33375 1.34117 Alpha virt. eigenvalues -- 1.34961 1.35539 1.38882 1.41096 1.46796 Alpha virt. eigenvalues -- 1.50065 1.52060 1.52669 1.56663 1.58990 Alpha virt. eigenvalues -- 1.61381 1.62227 1.67471 1.69494 1.70648 Alpha virt. eigenvalues -- 1.72704 1.74966 1.75411 1.78164 1.80224 Alpha virt. eigenvalues -- 1.81092 1.81655 1.81928 1.85766 1.87053 Alpha virt. eigenvalues -- 1.88996 1.90553 1.94349 1.96318 1.97161 Alpha virt. eigenvalues -- 1.97778 1.98680 2.00227 2.03772 2.05455 Alpha virt. eigenvalues -- 2.10919 2.12243 2.13185 2.17252 2.17669 Alpha virt. eigenvalues -- 2.20736 2.21109 2.24172 2.25229 2.26277 Alpha virt. eigenvalues -- 2.26830 2.29031 2.31069 2.33136 2.35347 Alpha virt. eigenvalues -- 2.38187 2.39444 2.42948 2.44526 2.45609 Alpha virt. eigenvalues -- 2.46109 2.50018 2.51400 2.53791 2.57565 Alpha virt. eigenvalues -- 2.58838 2.59557 2.59925 2.60031 2.62039 Alpha virt. eigenvalues -- 2.62948 2.68495 2.73237 2.75933 2.77231 Alpha virt. eigenvalues -- 2.80038 2.82468 2.84783 2.86363 2.88290 Alpha virt. eigenvalues -- 2.91676 2.94635 2.96497 3.02816 3.05351 Alpha virt. eigenvalues -- 3.11688 3.16695 3.22739 3.26320 3.31107 Alpha virt. eigenvalues -- 3.32495 3.36652 3.43616 3.46980 3.52157 Alpha virt. eigenvalues -- 3.55877 3.65676 3.95883 3.97802 4.02629 Alpha virt. eigenvalues -- 4.09862 4.16639 4.27264 4.30706 4.50179 Alpha virt. eigenvalues -- 4.59895 4.60499 4.87576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.782453 0.393626 -0.045524 -0.096941 0.326014 0.006436 2 C 0.393626 4.703020 0.448692 -0.121227 -0.105142 0.007453 3 N -0.045524 0.448692 6.775816 0.269320 -0.082268 -0.046812 4 N -0.096941 -0.121227 0.269320 6.700160 0.197588 0.251643 5 N 0.326014 -0.105142 -0.082268 0.197588 6.752825 -0.042761 6 C 0.006436 0.007453 -0.046812 0.251643 -0.042761 4.737243 7 C -0.000027 -0.000023 -0.000037 -0.001574 0.001380 -0.019315 8 N -0.000190 -0.000006 0.000206 -0.058057 0.000079 0.235737 9 C 0.000003 0.000053 0.004387 -0.002793 -0.000044 -0.019857 10 C 0.000001 -0.000001 -0.000023 -0.000316 0.000009 0.007170 11 C 0.000000 0.000004 0.000015 -0.000245 -0.000001 0.006508 12 O 0.000020 0.000000 -0.000031 -0.001231 0.000609 0.008116 13 O 0.000000 0.000053 0.000355 -0.001121 -0.000012 0.004281 14 H -0.036693 0.395139 -0.040563 0.004902 0.004426 -0.000156 15 H -0.000279 0.000289 0.000789 -0.036206 0.002425 0.388278 16 H 0.000061 -0.000294 0.003836 -0.039267 0.006666 0.387462 17 H 0.000000 0.000000 0.000000 -0.000003 0.000000 -0.000157 18 H 0.000000 0.000000 0.000000 0.000023 0.000000 -0.000117 19 H 0.000000 0.000000 0.000005 0.000018 0.000000 -0.000124 20 H 0.000000 0.000000 0.000000 -0.000003 0.000000 -0.000142 7 8 9 10 11 12 1 N -0.000027 -0.000190 0.000003 0.000001 0.000000 0.000020 2 C -0.000023 -0.000006 0.000053 -0.000001 0.000004 0.000000 3 N -0.000037 0.000206 0.004387 -0.000023 0.000015 -0.000031 4 N -0.001574 -0.058057 -0.002793 -0.000316 -0.000245 -0.001231 5 N 0.001380 0.000079 -0.000044 0.000009 -0.000001 0.000609 6 C -0.019315 0.235737 -0.019857 0.007170 0.006508 0.008116 7 C 4.335679 0.235145 -0.027064 0.358191 -0.040820 0.590342 8 N 0.235145 7.294049 0.241687 -0.108293 -0.109262 -0.086870 9 C -0.027064 0.241687 4.331128 -0.042713 0.360559 -0.000055 10 C 0.358191 -0.108293 -0.042713 5.179749 0.258349 -0.066233 11 C -0.040820 -0.109262 0.360559 0.258349 5.176218 0.003631 12 O 0.590342 -0.086870 -0.000055 -0.066233 0.003631 8.051263 13 O -0.000165 -0.084874 0.582720 0.003612 -0.065422 -0.000027 14 H 0.000000 0.000005 0.000001 0.000000 0.000000 0.000000 15 H 0.003831 -0.045181 -0.000328 -0.000316 0.000789 0.000195 16 H -0.001162 -0.037661 0.003182 0.000525 -0.000274 0.008517 17 H -0.023204 0.001724 0.001642 0.374361 -0.023639 0.000272 18 H -0.023841 0.001793 0.001653 0.374926 -0.023714 0.000103 19 H 0.001561 0.001691 -0.023923 -0.023643 0.375163 -0.000035 20 H 0.001599 0.001879 -0.023207 -0.023547 0.374049 -0.000032 13 14 15 16 17 18 1 N 0.000000 -0.036693 -0.000279 0.000061 0.000000 0.000000 2 C 0.000053 0.395139 0.000289 -0.000294 0.000000 0.000000 3 N 0.000355 -0.040563 0.000789 0.003836 0.000000 0.000000 4 N -0.001121 0.004902 -0.036206 -0.039267 -0.000003 0.000023 5 N -0.000012 0.004426 0.002425 0.006666 0.000000 0.000000 6 C 0.004281 -0.000156 0.388278 0.387462 -0.000157 -0.000117 7 C -0.000165 0.000000 0.003831 -0.001162 -0.023204 -0.023841 8 N -0.084874 0.000005 -0.045181 -0.037661 0.001724 0.001793 9 C 0.582720 0.000001 -0.000328 0.003182 0.001642 0.001653 10 C 0.003612 0.000000 -0.000316 0.000525 0.374361 0.374926 11 C -0.065422 0.000000 0.000789 -0.000274 -0.023639 -0.023714 12 O -0.000027 0.000000 0.000195 0.008517 0.000272 0.000103 13 O 8.058499 0.000000 0.012532 0.000254 -0.000030 -0.000034 14 H 0.000000 0.506379 -0.000003 0.000003 0.000000 0.000000 15 H 0.012532 -0.000003 0.504204 -0.020189 0.000012 0.000003 16 H 0.000254 0.000003 -0.020189 0.501388 -0.000001 -0.000011 17 H -0.000030 0.000000 0.000012 -0.000001 0.519876 -0.021189 18 H -0.000034 0.000000 0.000003 -0.000011 -0.021189 0.520227 19 H 0.000040 0.000000 -0.000011 0.000001 0.002199 -0.006360 20 H 0.000283 0.000000 -0.000008 0.000014 -0.006233 0.002156 19 20 1 N 0.000000 0.000000 2 C 0.000000 0.000000 3 N 0.000005 0.000000 4 N 0.000018 -0.000003 5 N 0.000000 0.000000 6 C -0.000124 -0.000142 7 C 0.001561 0.001599 8 N 0.001691 0.001879 9 C -0.023923 -0.023207 10 C -0.023643 -0.023547 11 C 0.375163 0.374049 12 O -0.000035 -0.000032 13 O 0.000040 0.000283 14 H 0.000000 0.000000 15 H -0.000011 -0.000008 16 H 0.000001 0.000014 17 H 0.002199 -0.006233 18 H -0.006360 0.002156 19 H 0.519627 -0.021158 20 H -0.021158 0.520290 Mulliken atomic charges: 1 1 N -0.328960 2 C 0.278363 3 N -0.288163 4 N -0.064669 5 N -0.061793 6 C 0.089113 7 C 0.609505 8 N -0.483601 9 C 0.612968 10 C -0.291807 11 C -0.291907 12 O -0.508556 13 O -0.510943 14 H 0.166560 15 H 0.189175 16 H 0.186951 17 H 0.174372 18 H 0.174381 19 H 0.174950 20 H 0.174060 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.328960 2 C 0.444923 3 N -0.288163 4 N -0.064669 5 N -0.061793 6 C 0.465238 7 C 0.609505 8 N -0.483601 9 C 0.612968 10 C 0.056947 11 C 0.057103 12 O -0.508556 13 O -0.510943 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2286.1824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8683 Y= 1.5010 Z= -0.6613 Tot= 5.1372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.6729 YY= -92.4270 ZZ= -64.6024 XY= -10.1856 XZ= -2.3639 YZ= -1.5828 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5612 YY= -18.1929 ZZ= 9.6317 XY= -10.1856 XZ= -2.3639 YZ= -1.5828 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 70.2339 YYY= 1.2097 ZZZ= 3.6823 XYY= -4.3694 XXY= 25.3661 XXZ= -15.8875 XZZ= 0.2322 YZZ= 2.7587 YYZ= -7.4231 XYZ= 4.7107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1946.0432 YYYY= -786.5085 ZZZZ= -235.6050 XXXY= -123.5916 XXXZ= 15.8231 YYYX= -19.9912 YYYZ= -4.1411 ZZZX= -2.6345 ZZZY= -2.3126 XXYY= -461.9577 XXZZ= -345.4336 YYZZ= -145.1551 XXYZ= -30.1656 YYXZ= -5.7601 ZZXY= -13.9651 N-N= 7.965238219194D+02 E-N=-3.124687744789D+03 KE= 6.511200606553D+02 1\1\GINC-CX1-15-37-2\FOpt\RB3LYP\6-31G(d,p)\C6H7N5O2\SCAN-USER-1\11-Ma r-2013\0\\# RB3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=DMSO)\\[No Title] \\0,1\N,1.4466174635,-2.0324022364,2.0448560676\C,0.6849878092,-1.1396 154681,2.724876293\N,0.489755035,-0.014146413,2.0479896212\N,1.1642700 464,-0.2633326457,0.926910495\N,1.7411898546,-1.462653431,0.9004495606 \C,1.2482994426,0.6770222582,-0.1907778212\C,-0.3525774245,-0.09594937 14,-1.9478270027\N,0.0066019772,0.7805141547,-0.9146781219\C,-0.927569 7187,1.8026108094,-0.6912507713\C,-1.7027799122,0.3495024542,-2.482538 6454\C,-2.081724111,1.5891302964,-1.6556962159\O,0.3371046125,-1.02575 2787,-2.312917302\O,-0.7853282999,2.6820605085,0.1328513979\H,0.283379 9866,-1.3179378938,3.7105816273\H,1.50012143,1.6590176867,0.2073055023 \H,2.0298096582,0.3023474162,-0.8495648605\H,-1.6048879033,0.557230720 3,-3.5512377009\H,-2.4121383266,-0.475179377,-2.374998431\H,-2.9998422 546,1.4571333632,-1.0770182671\H,-2.2052893652,2.4911999556,-2.2603154 25\\Version=EM64L-G09RevC.01\State=1-A\HF=-657.0638988\RMSD=3.859e-09\ RMSF=1.430e-05\Dipole=-1.3207922,1.1816907,-0.9716456\Quadrupole=5.888 4275,-11.2309082,5.3424808,6.7066881,3.9850763,-6.6074672\PG=C01 [X(C6 H7N5O2)]\\@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 2 hours 14 minutes 38.6 seconds. File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 16:06:14 2013.