Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379204/Gau-13986.inp" -scrdir="/scratch/webmo-13362/379204/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13987. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=4GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------- C5H7N2(+1) pyridyl protonated 4-aminopyridine --------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 N 5 B7 6 A6 1 D5 0 H 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.51731 B2 1.51274 B3 1.53816 B4 1.34316 B5 1.34101 B6 1.10409 B7 1.38017 B8 1.01957 B9 1.01947 B10 1.10289 B11 1.09087 B12 1.07096 B13 1.10322 A1 115.21508 A2 115.72584 A3 120.76714 A4 120.2544 A5 116.7533 A6 119.15836 A7 114.62741 A8 114.62094 A9 120.49796 A10 119.97449 A11 120.01703 A12 119.18178 D1 -8.85098 D2 7.93565 D3 6.31768 D4 178.23011 D5 179.71407 D6 -155.45188 D7 -24.00953 D8 179.34689 D9 -148.11597 D10 -148.63396 D11 -175.19212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5173 estimate D2E/DX2 ! ! R2 R(1,6) 1.341 estimate D2E/DX2 ! ! R3 R(1,14) 1.1032 estimate D2E/DX2 ! ! R4 R(2,3) 1.5127 estimate D2E/DX2 ! ! R5 R(2,13) 1.071 estimate D2E/DX2 ! ! R6 R(3,4) 1.5382 estimate D2E/DX2 ! ! R7 R(3,12) 1.0909 estimate D2E/DX2 ! ! R8 R(4,5) 1.3432 estimate D2E/DX2 ! ! R9 R(4,11) 1.1029 estimate D2E/DX2 ! ! R10 R(5,6) 1.3454 estimate D2E/DX2 ! ! R11 R(5,8) 1.3802 estimate D2E/DX2 ! ! R12 R(6,7) 1.1041 estimate D2E/DX2 ! ! R13 R(8,9) 1.0196 estimate D2E/DX2 ! ! R14 R(8,10) 1.0195 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2544 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.1818 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.5464 estimate D2E/DX2 ! ! A4 A(1,2,3) 115.2151 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.017 estimate D2E/DX2 ! ! A6 A(3,2,13) 119.7738 estimate D2E/DX2 ! ! A7 A(2,3,4) 115.7258 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.7581 estimate D2E/DX2 ! ! A9 A(4,3,12) 119.9745 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.7671 estimate D2E/DX2 ! ! A11 A(3,4,11) 118.6743 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.498 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.9458 estimate D2E/DX2 ! ! A14 A(4,5,8) 118.8934 estimate D2E/DX2 ! ! A15 A(6,5,8) 119.1584 estimate D2E/DX2 ! ! A16 A(1,6,5) 125.4805 estimate D2E/DX2 ! ! A17 A(1,6,7) 116.7533 estimate D2E/DX2 ! ! A18 A(5,6,7) 117.7661 estimate D2E/DX2 ! ! A19 A(5,8,9) 114.6274 estimate D2E/DX2 ! ! A20 A(5,8,10) 114.6209 estimate D2E/DX2 ! ! A21 A(9,8,10) 111.9224 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 6.3177 estimate D2E/DX2 ! ! D2 D(6,1,2,13) -148.634 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -175.1921 estimate D2E/DX2 ! ! D4 D(14,1,2,13) 29.8562 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.8445 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 178.2301 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 179.686 estimate D2E/DX2 ! ! D8 D(14,1,6,7) -0.2393 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -8.851 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 147.2558 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 146.1659 estimate D2E/DX2 ! ! D12 D(13,2,3,12) -57.7274 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 7.9356 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -174.8825 estimate D2E/DX2 ! ! D15 D(12,3,4,5) -148.116 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 29.0659 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -3.5227 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 177.0556 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 179.3469 estimate D2E/DX2 ! ! D20 D(11,4,5,8) -0.0749 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.2938 estimate D2E/DX2 ! ! D22 D(4,5,6,7) -179.7815 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 179.7141 estimate D2E/DX2 ! ! D24 D(8,5,6,7) -0.3613 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 23.9862 estimate D2E/DX2 ! ! D26 D(4,5,8,10) 155.4286 estimate D2E/DX2 ! ! D27 D(6,5,8,9) -155.4519 estimate D2E/DX2 ! ! D28 D(6,5,8,10) -24.0095 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.517306 3 6 0 1.368603 0.000000 2.161762 4 6 0 2.555951 -0.213211 1.207461 5 6 0 2.373996 -0.227354 -0.123246 6 6 0 1.151323 -0.127467 -0.675654 7 1 0 1.081194 -0.150339 -1.777275 8 7 0 3.474556 -0.360170 -0.945435 9 1 0 4.278692 -0.810546 -0.509495 10 1 0 3.272698 -0.749681 -1.865677 11 1 0 3.568217 -0.307482 1.635016 12 1 0 1.519118 0.512230 3.113055 13 1 0 -0.840104 -0.392610 2.053060 14 1 0 -0.959810 0.080730 -0.537912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.517306 0.000000 3 C 2.558571 1.512745 0.000000 4 C 2.834838 2.583476 1.538163 0.000000 5 C 2.388040 2.894643 2.506744 1.343164 0.000000 6 C 1.341008 2.480094 2.848576 2.350841 1.345384 7 H 2.085734 3.470712 3.952368 3.329791 2.100733 8 N 3.618855 4.274033 3.770866 2.345292 1.380169 9 H 4.384492 4.803343 4.032519 2.504512 2.029081 10 H 3.841005 4.766251 4.517506 3.200891 2.028930 11 H 3.937003 3.583374 2.282610 1.102892 2.126986 12 H 3.501601 2.261971 1.090868 2.287483 3.428038 13 H 2.252770 1.070958 2.245962 3.504342 3.885107 14 H 1.103224 2.269730 3.565987 3.936154 3.373592 6 7 8 9 10 6 C 0.000000 7 H 1.104088 0.000000 8 N 2.350392 2.542473 0.000000 9 H 3.205408 3.502447 1.019567 0.000000 10 H 2.510684 2.273701 1.019465 1.689662 0.000000 11 H 3.348578 4.225364 2.582688 2.314470 3.540864 12 H 3.859896 4.954402 4.588699 4.742136 5.427267 13 H 3.388505 4.292033 5.254362 5.739637 5.692024 14 H 2.125842 2.398981 4.474826 5.313858 4.512945 11 12 13 14 11 H 0.000000 12 H 2.656188 0.000000 13 H 4.428916 2.740119 0.000000 14 H 5.037395 4.434054 2.636573 0.000000 Stoichiometry C5H7N2(1+) Framework group C1[X(C5H7N2)] Deg. of freedom 36 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 6 0 -1.047613 -1.273290 -0.038125 2 7 0 -1.932895 -0.044484 0.054237 3 6 0 -1.206992 1.280284 -0.026070 4 6 0 0.328476 1.204373 0.024132 5 6 0 0.959892 0.019975 -0.026917 6 6 0 0.287144 -1.144837 -0.053071 7 1 0 0.875863 -2.078090 -0.091263 8 7 0 2.339844 -0.000014 -0.041030 9 1 0 2.780873 0.825637 0.363087 10 1 0 2.755703 -0.862935 0.307880 11 1 0 0.904066 2.144631 0.055479 12 1 0 -1.695369 2.137995 -0.490628 13 1 0 -2.880093 -0.102655 0.550606 14 1 0 -1.515138 -2.272125 -0.067308 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4075734 2.4713196 1.7066685 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 278.5804845886 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 8.31D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=26496790. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -303.945266904 A.U. after 17 cycles NFock= 17 Conv=0.35D-08 -V/T= 2.0118 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.60604 -14.53522 -10.47117 -10.44710 -10.43519 Alpha occ. eigenvalues -- -10.40223 -10.38480 -1.13043 -1.10214 -0.98863 Alpha occ. eigenvalues -- -0.94978 -0.83694 -0.83192 -0.73381 -0.70885 Alpha occ. eigenvalues -- -0.70456 -0.65695 -0.64359 -0.61946 -0.59949 Alpha occ. eigenvalues -- -0.58644 -0.56566 -0.51952 -0.45387 -0.42533 Alpha virt. eigenvalues -- -0.26356 -0.21381 -0.12165 -0.08366 -0.07369 Alpha virt. eigenvalues -- -0.05652 -0.04795 -0.03553 -0.02349 -0.00091 Alpha virt. eigenvalues -- 0.02148 0.04882 0.07826 0.13867 0.15323 Alpha virt. eigenvalues -- 0.25881 0.28414 0.31575 0.32665 0.33653 Alpha virt. eigenvalues -- 0.37217 0.39802 0.40322 0.41416 0.43394 Alpha virt. eigenvalues -- 0.43749 0.45384 0.49082 0.52075 0.53221 Alpha virt. eigenvalues -- 0.58993 0.61990 0.63372 0.63790 0.65479 Alpha virt. eigenvalues -- 0.67799 0.70102 0.71583 0.72452 0.73360 Alpha virt. eigenvalues -- 0.77286 0.81106 0.83194 0.85602 0.87884 Alpha virt. eigenvalues -- 0.93743 0.96970 1.01063 1.06595 1.08451 Alpha virt. eigenvalues -- 1.12606 1.15674 1.25245 1.30266 1.30330 Alpha virt. eigenvalues -- 1.36572 1.47190 1.51605 1.53071 1.57576 Alpha virt. eigenvalues -- 1.63995 1.65842 1.68203 1.71730 1.73775 Alpha virt. eigenvalues -- 1.77313 1.79854 1.87221 1.90137 1.98231 Alpha virt. eigenvalues -- 1.99411 2.01014 2.05197 2.06773 2.21347 Alpha virt. eigenvalues -- 2.25714 2.29067 2.30363 2.35666 2.40278 Alpha virt. eigenvalues -- 2.46166 2.47200 2.48349 2.57058 2.61660 Alpha virt. eigenvalues -- 2.90670 3.11923 3.60797 3.68611 3.86140 Alpha virt. eigenvalues -- 3.92139 4.04175 4.10530 4.40723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.788788 0.300949 -0.034271 -0.033135 -0.004860 0.580697 2 N 0.300949 6.795450 0.316111 -0.019715 -0.036871 -0.016098 3 C -0.034271 0.316111 4.859874 0.483791 -0.003860 -0.029906 4 C -0.033135 -0.019715 0.483791 5.075463 0.514534 -0.059705 5 C -0.004860 -0.036871 -0.003860 0.514534 4.330640 0.495550 6 C 0.580697 -0.016098 -0.029906 -0.059705 0.495550 4.925461 7 H -0.035771 0.003505 -0.000136 0.007008 -0.034415 0.355241 8 N 0.006121 0.000055 0.004316 -0.082899 0.370952 -0.068596 9 H -0.000212 0.000012 0.000007 -0.007224 -0.021271 0.005774 10 H 0.000055 0.000020 -0.000145 0.006239 -0.021395 -0.008525 11 H 0.000068 0.001968 -0.028085 0.355188 -0.029380 0.006337 12 H 0.001437 -0.029224 0.361927 -0.024950 0.000975 0.000503 13 H -0.017948 0.299833 -0.018766 0.001236 0.000502 0.001459 14 H 0.361811 -0.031910 0.001786 0.000284 0.003006 -0.025124 7 8 9 10 11 12 1 C -0.035771 0.006121 -0.000212 0.000055 0.000068 0.001437 2 N 0.003505 0.000055 0.000012 0.000020 0.001968 -0.029224 3 C -0.000136 0.004316 0.000007 -0.000145 -0.028085 0.361927 4 C 0.007008 -0.082899 -0.007224 0.006239 0.355188 -0.024950 5 C -0.034415 0.370952 -0.021271 -0.021395 -0.029380 0.000975 6 C 0.355241 -0.068596 0.005774 -0.008525 0.006337 0.000503 7 H 0.500489 -0.009708 0.000039 0.005575 -0.000157 0.000007 8 N -0.009708 6.898655 0.312343 0.311744 -0.007960 -0.000075 9 H 0.000039 0.312343 0.359525 -0.023527 0.005274 -0.000003 10 H 0.005575 0.311744 -0.023527 0.361005 0.000009 0.000002 11 H -0.000157 -0.007960 0.005274 0.000009 0.481872 -0.000767 12 H 0.000007 -0.000075 -0.000003 0.000002 -0.000767 0.427218 13 H -0.000085 0.000006 0.000000 0.000000 -0.000050 -0.000635 14 H -0.004448 -0.000106 0.000003 -0.000007 0.000006 -0.000059 13 14 1 C -0.017948 0.361811 2 N 0.299833 -0.031910 3 C -0.018766 0.001786 4 C 0.001236 0.000284 5 C 0.000502 0.003006 6 C 0.001459 -0.025124 7 H -0.000085 -0.004448 8 N 0.000006 -0.000106 9 H 0.000000 0.000003 10 H 0.000000 -0.000007 11 H -0.000050 0.000006 12 H -0.000635 -0.000059 13 H 0.323513 -0.000836 14 H -0.000836 0.449155 Mulliken charges: 1 1 C 0.086270 2 N -0.584086 3 C 0.087356 4 C -0.216115 5 C 0.435895 6 C -0.163067 7 H 0.212856 8 N -0.734849 9 H 0.369261 10 H 0.368950 11 H 0.215677 12 H 0.263643 13 H 0.411771 14 H 0.246439 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.332709 2 N -0.172315 3 C 0.350999 4 C -0.000438 5 C 0.435895 6 C 0.049789 8 N 0.003362 Electronic spatial extent (au): = 681.5849 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9382 Y= -0.0384 Z= 1.5294 Tot= 1.7946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9040 YY= -24.7675 ZZ= -41.6148 XY= -0.0582 XZ= 1.7238 YZ= -0.7746 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.1914 YY= 2.3280 ZZ= -14.5194 XY= -0.0582 XZ= 1.7238 YZ= -0.7746 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1428 YYY= -1.3397 ZZZ= 1.5063 XYY= -1.8180 XXY= -0.1675 XXZ= 18.2064 XZZ= -0.9477 YZZ= 0.2782 YYZ= -2.0137 XYZ= 2.5433 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -337.9562 YYYY= -223.8694 ZZZZ= -43.5030 XXXY= 1.0633 XXXZ= 7.2409 YYYX= 1.8389 YYYZ= -4.4698 ZZZX= 1.1239 ZZZY= -1.2199 XXYY= -93.5234 XXZZ= -96.0634 YYZZ= -58.1229 XXYZ= -3.5826 YYXZ= 8.1718 ZZXY= -0.8278 N-N= 2.785804845886D+02 E-N=-1.251705545791D+03 KE= 3.004032488924D+02 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 6 -0.027142805 -0.009735750 0.080761850 2 7 0.060992133 -0.008407288 -0.029121017 3 6 -0.000232376 -0.002164481 -0.109452829 4 6 -0.056753287 0.020420366 0.127977586 5 6 0.069113073 -0.020943852 -0.032504167 6 6 -0.052374548 0.011650095 -0.055368985 7 1 -0.001954268 0.003032503 0.010363694 8 7 -0.010200986 -0.013597237 0.005556722 9 1 0.000775032 0.006205900 -0.004100592 10 1 0.004413736 0.006056867 0.000531678 11 1 -0.012853093 0.006387704 0.000892967 12 1 -0.008188302 -0.019255964 0.006107838 13 1 0.028216764 0.024429514 -0.018106251 14 1 0.006188927 -0.004078378 0.016461507 ------------------------------------------------------------------- Cartesian Forces: Max 0.127977586 RMS 0.037635860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096502826 RMS 0.025009603 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00293 0.00546 0.00974 0.01563 0.01583 Eigenvalues --- 0.01759 0.01954 0.02565 0.02770 0.02841 Eigenvalues --- 0.04600 0.13956 0.14837 0.15982 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.21956 0.22095 Eigenvalues --- 0.23524 0.24999 0.28192 0.30094 0.30653 Eigenvalues --- 0.33234 0.33328 0.33364 0.34713 0.37109 Eigenvalues --- 0.44407 0.44423 0.49071 0.53341 0.54069 Eigenvalues --- 0.56521 RFO step: Lambda=-9.66480782D-02 EMin= 2.93048313D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.05981510 RMS(Int)= 0.00160689 Iteration 2 RMS(Cart)= 0.00201871 RMS(Int)= 0.00035887 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00035886 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86729 -0.08171 0.00000 -0.13408 -0.13375 2.73354 R2 2.53414 0.01355 0.00000 0.01499 0.01478 2.54892 R3 2.08479 -0.01371 0.00000 -0.02033 -0.02033 2.06446 R4 2.85867 -0.08291 0.00000 -0.13769 -0.13716 2.72151 R5 2.02382 -0.04015 0.00000 -0.05473 -0.05473 1.96909 R6 2.90671 -0.09650 0.00000 -0.16283 -0.16265 2.74406 R7 2.06144 -0.00484 0.00000 -0.00696 -0.00696 2.05448 R8 2.53821 0.05922 0.00000 0.06049 0.06014 2.59835 R9 2.08416 -0.01200 0.00000 -0.01778 -0.01778 2.06639 R10 2.54241 0.06875 0.00000 0.07168 0.07114 2.61355 R11 2.60814 -0.00505 0.00000 -0.00548 -0.00548 2.60266 R12 2.08642 -0.01028 0.00000 -0.01528 -0.01528 2.07115 R13 1.92670 -0.00388 0.00000 -0.00458 -0.00458 1.92212 R14 1.92651 -0.00367 0.00000 -0.00432 -0.00432 1.92219 A1 2.09884 0.00002 0.00000 -0.00252 -0.00244 2.09640 A2 2.08011 -0.01163 0.00000 -0.02753 -0.02761 2.05250 A3 2.10393 0.01167 0.00000 0.03033 0.03026 2.13419 A4 2.01088 0.03299 0.00000 0.04682 0.04778 2.05866 A5 2.09469 -0.01606 0.00000 -0.02420 -0.02466 2.07003 A6 2.09045 -0.01455 0.00000 -0.01886 -0.01928 2.07117 A7 2.01980 0.02625 0.00000 0.03938 0.03980 2.05960 A8 2.09017 -0.01799 0.00000 -0.02847 -0.02930 2.06087 A9 2.09395 -0.00401 0.00000 0.00661 0.00598 2.09993 A10 2.10778 -0.00398 0.00000 -0.00387 -0.00408 2.10370 A11 2.07126 -0.00466 0.00000 -0.01454 -0.01445 2.05681 A12 2.10309 0.00870 0.00000 0.01869 0.01879 2.12188 A13 2.12836 -0.02786 0.00000 -0.03563 -0.03657 2.09178 A14 2.07508 0.01565 0.00000 0.02103 0.02145 2.09653 A15 2.07971 0.01223 0.00000 0.01473 0.01516 2.09486 A16 2.19005 -0.02680 0.00000 -0.04038 -0.04112 2.14892 A17 2.03773 0.01041 0.00000 0.01276 0.01313 2.05086 A18 2.05541 0.01639 0.00000 0.02762 0.02799 2.08340 A19 2.00063 0.00681 0.00000 0.02156 0.02105 2.02168 A20 2.00051 0.00695 0.00000 0.02191 0.02140 2.02191 A21 1.95341 -0.00271 0.00000 0.00010 -0.00061 1.95281 D1 0.11026 -0.00382 0.00000 -0.02534 -0.02521 0.08506 D2 -2.59415 -0.00629 0.00000 -0.03022 -0.03004 -2.62420 D3 -3.05768 -0.00123 0.00000 -0.01292 -0.01313 -3.07081 D4 0.52109 -0.00370 0.00000 -0.01779 -0.01796 0.50313 D5 -0.03219 0.00291 0.00000 0.01609 0.01598 -0.01622 D6 3.11070 0.00342 0.00000 0.01722 0.01707 3.12777 D7 3.13611 0.00063 0.00000 0.00439 0.00422 3.14034 D8 -0.00418 0.00115 0.00000 0.00552 0.00532 0.00114 D9 -0.15448 0.00047 0.00000 0.02155 0.02184 -0.13264 D10 2.57010 0.01050 0.00000 0.06743 0.06725 2.63735 D11 2.55108 0.00248 0.00000 0.02492 0.02525 2.57633 D12 -1.00753 0.01251 0.00000 0.07081 0.07066 -0.93687 D13 0.13850 -0.00321 0.00000 -0.02046 -0.01996 0.11854 D14 -3.05227 -0.00155 0.00000 -0.01336 -0.01306 -3.06534 D15 -2.58511 -0.00972 0.00000 -0.05753 -0.05772 -2.64283 D16 0.50730 -0.00806 0.00000 -0.05044 -0.05082 0.45648 D17 -0.06148 0.00241 0.00000 0.01098 0.01083 -0.05065 D18 3.09020 -0.00043 0.00000 -0.00350 -0.00360 3.08661 D19 3.13019 0.00110 0.00000 0.00470 0.00464 3.13483 D20 -0.00131 -0.00173 0.00000 -0.00978 -0.00979 -0.01110 D21 0.00513 -0.00101 0.00000 -0.00688 -0.00703 -0.00190 D22 -3.13778 -0.00154 0.00000 -0.00804 -0.00816 3.13725 D23 3.13660 0.00185 0.00000 0.00767 0.00742 -3.13916 D24 -0.00631 0.00133 0.00000 0.00652 0.00629 -0.00001 D25 0.41864 -0.00363 0.00000 -0.01489 -0.01493 0.40371 D26 2.71274 0.00629 0.00000 0.02943 0.02984 2.74258 D27 -2.71315 -0.00615 0.00000 -0.02867 -0.02908 -2.74223 D28 -0.41905 0.00377 0.00000 0.01566 0.01569 -0.40335 Item Value Threshold Converged? Maximum Force 0.096503 0.000450 NO RMS Force 0.025010 0.000300 NO Maximum Displacement 0.203566 0.001800 NO RMS Displacement 0.060173 0.001200 NO Predicted change in Energy=-4.742631D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002923 -0.002676 0.030844 2 7 0 0.065352 0.013463 1.475670 3 6 0 1.367651 -0.006980 2.090215 4 6 0 2.522482 -0.211777 1.234064 5 6 0 2.381834 -0.241188 -0.133397 6 6 0 1.123997 -0.134881 -0.698483 7 1 0 1.021388 -0.155124 -1.789485 8 7 0 3.490863 -0.371029 -0.939659 9 1 0 4.306894 -0.795918 -0.505901 10 1 0 3.320704 -0.741460 -1.871580 11 1 0 3.502599 -0.299791 1.710860 12 1 0 1.482210 0.465994 3.062400 13 1 0 -0.748848 -0.345897 2.017608 14 1 0 -0.989770 0.081365 -0.430190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.446529 0.000000 3 C 2.473763 1.440162 0.000000 4 C 2.805198 2.479233 1.452092 0.000000 5 C 2.402276 2.831966 2.455172 1.374989 0.000000 6 C 1.348831 2.422741 2.802242 2.386716 1.383032 7 H 2.094290 3.406415 3.897937 3.376143 2.144959 8 N 3.644737 4.209011 3.717620 2.384994 1.377267 9 H 4.414958 4.751042 4.000174 2.559848 2.037729 10 H 3.900195 4.729832 4.477689 3.250038 2.037899 11 H 3.898643 3.459496 2.188070 1.093485 2.158896 12 H 3.408167 2.174852 1.087185 2.210057 3.394488 13 H 2.149753 1.041997 2.144693 3.366531 3.799863 14 H 1.092465 2.179494 3.452199 3.897638 3.399976 6 7 8 9 10 6 C 0.000000 7 H 1.096003 0.000000 8 N 2.390814 2.620521 0.000000 9 H 3.256515 3.585074 1.017144 0.000000 10 H 2.563127 2.374317 1.017178 1.685412 0.000000 11 H 3.389672 4.292989 2.651502 2.409785 3.614144 12 H 3.825390 4.913138 4.555411 4.722715 5.402052 13 H 3.305938 4.202866 5.169257 5.668434 5.643005 14 H 2.141670 2.438927 4.532140 5.369358 4.618964 11 12 13 14 11 H 0.000000 12 H 2.548541 0.000000 13 H 4.262749 2.593911 0.000000 14 H 4.991067 4.296138 2.496459 0.000000 Stoichiometry C5H7N2(1+) Framework group C1[X(C5H7N2)] Deg. of freedom 36 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 6 0 -1.089832 -1.233648 -0.027649 2 7 0 -1.866189 -0.014998 0.040220 3 6 0 -1.160814 1.239088 -0.021275 4 6 0 0.290294 1.208052 0.022221 5 6 0 0.964999 0.010761 -0.020950 6 6 0 0.257706 -1.177471 -0.045799 7 1 0 0.803436 -2.127165 -0.084331 8 7 0 2.341958 -0.006198 -0.044602 9 1 0 2.801893 0.820332 0.329417 10 1 0 2.780539 -0.864251 0.281040 11 1 0 0.821047 2.163716 0.049007 12 1 0 -1.679036 2.097634 -0.441176 13 1 0 -2.797731 -0.042262 0.506316 14 1 0 -1.634654 -2.180326 -0.048883 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5217150 2.5247256 1.7414328 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 281.5536309169 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 7.88D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/379204/Gau-13987.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.001233 -0.000732 0.004934 Ang= 0.59 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=26496790. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -303.995445208 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0112 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 6 -0.013334122 -0.007730401 0.059843126 2 7 0.038474802 -0.009072759 -0.024044138 3 6 0.001638271 0.005843520 -0.069445072 4 6 -0.040132007 0.014879017 0.073655326 5 6 0.040241884 -0.016656723 -0.025632619 6 6 -0.020725479 0.008430330 -0.033563963 7 1 0.000496304 0.002105634 0.006194695 8 7 -0.014318138 -0.011773675 0.008936813 9 1 0.001186682 0.005549012 -0.001422253 10 1 0.002043622 0.005811587 -0.000508987 11 1 -0.005098329 0.005753464 -0.001695299 12 1 -0.005990464 -0.019170223 0.007756530 13 1 0.012225690 0.019909501 -0.007890622 14 1 0.003291283 -0.003878285 0.007816462 ------------------------------------------------------------------- Cartesian Forces: Max 0.073655326 RMS 0.023912863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057969599 RMS 0.014801438 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.02D-02 DEPred=-4.74D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0045D+00 Trust test= 1.06D+00 RLast= 3.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00498 0.00866 0.01606 0.01614 Eigenvalues --- 0.01685 0.01954 0.02551 0.02762 0.02841 Eigenvalues --- 0.04224 0.14259 0.15045 0.15935 0.15997 Eigenvalues --- 0.16000 0.16000 0.16227 0.21466 0.22099 Eigenvalues --- 0.23452 0.24584 0.25001 0.28831 0.30708 Eigenvalues --- 0.33224 0.33345 0.33422 0.34723 0.37231 Eigenvalues --- 0.44407 0.44422 0.49012 0.53756 0.54670 Eigenvalues --- 0.57602 RFO step: Lambda=-1.18862931D-02 EMin= 2.82067658D-03 Quartic linear search produced a step of 1.14331. Iteration 1 RMS(Cart)= 0.08738096 RMS(Int)= 0.04483636 Iteration 2 RMS(Cart)= 0.03072628 RMS(Int)= 0.00384894 Iteration 3 RMS(Cart)= 0.00206151 RMS(Int)= 0.00261335 Iteration 4 RMS(Cart)= 0.00000955 RMS(Int)= 0.00261332 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00261332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73354 -0.05307 -0.15292 -0.04025 -0.19178 2.54176 R2 2.54892 0.01148 0.01690 0.01518 0.03113 2.58005 R3 2.06446 -0.00657 -0.02324 0.00763 -0.01561 2.04885 R4 2.72151 -0.05044 -0.15682 -0.01924 -0.17366 2.54785 R5 1.96909 -0.02052 -0.06257 0.01196 -0.05061 1.91848 R6 2.74406 -0.05797 -0.18596 -0.01533 -0.20022 2.54383 R7 2.05448 -0.00204 -0.00796 0.00420 -0.00376 2.05073 R8 2.59835 0.03144 0.06876 -0.00299 0.06445 2.66281 R9 2.06639 -0.00577 -0.02032 0.00653 -0.01379 2.05260 R10 2.61355 0.02884 0.08134 -0.03117 0.04777 2.66132 R11 2.60266 -0.01299 -0.00627 -0.04245 -0.04872 2.55394 R12 2.07115 -0.00625 -0.01747 -0.00231 -0.01978 2.05137 R13 1.92212 -0.00197 -0.00524 0.00087 -0.00436 1.91776 R14 1.92219 -0.00199 -0.00494 0.00024 -0.00470 1.91749 A1 2.09640 0.00233 -0.00279 0.01920 0.01760 2.11399 A2 2.05250 -0.00683 -0.03157 0.00885 -0.02355 2.02896 A3 2.13419 0.00452 0.03460 -0.02783 0.00593 2.14012 A4 2.05866 0.01820 0.05462 -0.00240 0.05221 2.11087 A5 2.07003 -0.00880 -0.02819 0.03135 -0.00420 2.06583 A6 2.07117 -0.00747 -0.02204 0.03423 0.00530 2.07647 A7 2.05960 0.01501 0.04550 0.00249 0.04500 2.10459 A8 2.06087 -0.01072 -0.03350 0.02070 -0.02263 2.03824 A9 2.09993 -0.00128 0.00684 0.03065 0.02821 2.12815 A10 2.10370 -0.00133 -0.00467 0.00657 0.00246 2.10616 A11 2.05681 -0.00069 -0.01652 0.03042 0.01348 2.07029 A12 2.12188 0.00206 0.02149 -0.03641 -0.01534 2.10654 A13 2.09178 -0.01614 -0.04182 0.00093 -0.04396 2.04782 A14 2.09653 0.00903 0.02453 -0.00082 0.02492 2.12146 A15 2.09486 0.00710 0.01733 -0.00018 0.01845 2.11331 A16 2.14892 -0.01767 -0.04702 -0.01665 -0.06616 2.08277 A17 2.05086 0.00854 0.01501 0.02713 0.04339 2.09425 A18 2.08340 0.00913 0.03200 -0.01049 0.02274 2.10614 A19 2.02168 0.00420 0.02407 0.01151 0.03201 2.05369 A20 2.02191 0.00450 0.02446 0.01406 0.03496 2.05687 A21 1.95281 -0.00047 -0.00069 0.03040 0.02525 1.97806 D1 0.08506 -0.00314 -0.02882 -0.05976 -0.08747 -0.00242 D2 -2.62420 -0.00605 -0.03435 -0.22307 -0.25639 -2.88058 D3 -3.07081 -0.00136 -0.01501 -0.04249 -0.05767 -3.12847 D4 0.50313 -0.00427 -0.02054 -0.20580 -0.22658 0.27655 D5 -0.01622 0.00217 0.01827 0.01173 0.02972 0.01350 D6 3.12777 0.00247 0.01952 0.01719 0.03589 -3.11952 D7 3.14034 0.00041 0.00483 -0.00670 -0.00178 3.13855 D8 0.00114 0.00070 0.00608 -0.00124 0.00439 0.00553 D9 -0.13264 0.00179 0.02497 0.09255 0.11950 -0.01313 D10 2.63735 0.01007 0.07689 0.25179 0.32702 2.96437 D11 2.57633 0.00438 0.02887 0.25523 0.28713 2.86345 D12 -0.93687 0.01265 0.08078 0.41448 0.49464 -0.44223 D13 0.11854 -0.00272 -0.02282 -0.08106 -0.10150 0.01704 D14 -3.06534 -0.00169 -0.01494 -0.06686 -0.08010 3.13775 D15 -2.64283 -0.00922 -0.06599 -0.24162 -0.30903 -2.95185 D16 0.45648 -0.00819 -0.05810 -0.22742 -0.28763 0.16885 D17 -0.05065 0.00203 0.01239 0.03382 0.04490 -0.00575 D18 3.08661 -0.00033 -0.00411 0.01748 0.01237 3.09898 D19 3.13483 0.00103 0.00530 0.01739 0.02234 -3.12602 D20 -0.01110 -0.00134 -0.01119 0.00105 -0.01019 -0.02129 D21 -0.00190 -0.00112 -0.00804 0.00167 -0.00737 -0.00927 D22 3.13725 -0.00142 -0.00932 -0.00384 -0.01355 3.12370 D23 -3.13916 0.00124 0.00848 0.01800 0.02498 -3.11418 D24 -0.00001 0.00094 0.00720 0.01249 0.01879 0.01878 D25 0.40371 -0.00324 -0.01707 -0.02517 -0.04275 0.36096 D26 2.74258 0.00594 0.03412 0.05241 0.08838 2.83097 D27 -2.74223 -0.00567 -0.03325 -0.04155 -0.07665 -2.81887 D28 -0.40335 0.00351 0.01794 0.03604 0.05449 -0.34886 Item Value Threshold Converged? Maximum Force 0.057970 0.000450 NO RMS Force 0.014801 0.000300 NO Maximum Displacement 0.503419 0.001800 NO RMS Displacement 0.112142 0.001200 NO Predicted change in Energy=-4.573526D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014895 -0.034004 0.082456 2 7 0 0.150237 0.043547 1.418424 3 6 0 1.366083 -0.024223 1.997171 4 6 0 2.472944 -0.186598 1.248451 5 6 0 2.385487 -0.268442 -0.155546 6 6 0 1.102516 -0.180784 -0.729693 7 1 0 0.973952 -0.220786 -1.806847 8 7 0 3.489021 -0.382548 -0.927368 9 1 0 4.337644 -0.724865 -0.488564 10 1 0 3.369184 -0.709714 -1.880362 11 1 0 3.436482 -0.233412 1.747654 12 1 0 1.418233 0.213810 3.054656 13 1 0 -0.676341 -0.079499 1.994867 14 1 0 -0.995904 0.041619 -0.302333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.345044 0.000000 3 C 2.343488 1.348265 0.000000 4 C 2.724855 2.340261 1.346139 0.000000 5 C 2.394016 2.751555 2.394372 1.409096 0.000000 6 C 1.365302 2.360416 2.744041 2.406482 1.408312 7 H 2.127003 3.339274 3.829224 3.403379 2.172901 8 N 3.634663 4.102654 3.631555 2.409356 1.351487 9 H 4.414693 4.664915 3.936998 2.604622 2.032275 10 H 3.944679 4.670226 4.417870 3.296417 2.034053 11 H 3.810500 3.314288 2.095847 1.086187 2.174393 12 H 3.296171 2.077031 1.085198 2.129582 3.387261 13 H 2.034010 1.015214 2.043173 3.238303 3.746300 14 H 1.084203 2.067522 3.297125 3.806562 3.398748 6 7 8 9 10 6 C 0.000000 7 H 1.085537 0.000000 8 N 2.403162 2.669310 0.000000 9 H 3.289410 3.647792 1.014836 0.000000 10 H 2.596457 2.445729 1.014690 1.695656 0.000000 11 H 3.404029 4.324198 2.679691 2.460546 3.659767 12 H 3.817941 4.901068 4.527728 4.685987 5.386419 13 H 3.255430 4.146862 5.097209 5.632404 5.637450 14 H 2.153014 2.492539 4.548091 5.391560 4.701986 11 12 13 14 11 H 0.000000 12 H 2.445729 0.000000 13 H 4.123120 2.365676 0.000000 14 H 4.891231 4.138488 2.322481 0.000000 Stoichiometry C5H7N2(1+) Framework group C1[X(C5H7N2)] Deg. of freedom 36 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 6 0 -1.115356 -1.171659 -0.004496 2 7 0 -1.780072 -0.002367 0.002660 3 6 0 -1.117435 1.171824 0.000022 4 6 0 0.228424 1.198783 0.005354 5 6 0 0.971464 0.001580 -0.006862 6 6 0 0.249414 -1.207499 -0.017470 7 1 0 0.766954 -2.161359 -0.043823 8 7 0 2.322220 0.008046 -0.050833 9 1 0 2.799218 0.854287 0.242835 10 1 0 2.809252 -0.841129 0.216183 11 1 0 0.729512 2.162461 -0.000650 12 1 0 -1.708829 2.066685 -0.164692 13 1 0 -2.766507 -0.009824 0.242558 14 1 0 -1.723703 -2.069049 -0.014483 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7815310 2.6137936 1.8029653 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.2799570803 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 6.74D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/379204/Gau-13987.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000674 -0.000398 0.000510 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=26496790. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -304.029984735 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0093 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 6 -0.009697852 -0.001091321 -0.012475826 2 7 -0.010024440 -0.007600008 0.005593739 3 6 -0.004703732 0.012344826 0.018877676 4 6 0.024024528 -0.000411777 0.000590802 5 6 0.008249205 -0.003479365 -0.009248592 6 6 -0.004343091 0.003028598 -0.007012484 7 1 -0.001058078 0.000434013 0.000843467 8 7 -0.002066004 -0.011070584 0.003193897 9 1 0.001277483 0.004278150 -0.001019679 10 1 0.001094426 0.004279178 -0.000685762 11 1 0.000023468 0.001708693 -0.001227339 12 1 -0.001989490 -0.009363186 0.001548157 13 1 -0.000910643 0.009105400 0.001370338 14 1 0.000124220 -0.002162617 -0.000348395 ------------------------------------------------------------------- Cartesian Forces: Max 0.024024528 RMS 0.007172682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023997740 RMS 0.005117608 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.45D-02 DEPred=-4.57D-02 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 9.68D-01 DXNew= 8.4853D-01 2.9028D+00 Trust test= 7.55D-01 RLast= 9.68D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.00363 0.00467 0.01535 0.01587 Eigenvalues --- 0.01646 0.01954 0.02537 0.02753 0.02842 Eigenvalues --- 0.03428 0.15414 0.15726 0.15940 0.15999 Eigenvalues --- 0.16000 0.16020 0.16245 0.22024 0.22120 Eigenvalues --- 0.23422 0.24971 0.28368 0.30650 0.33069 Eigenvalues --- 0.33326 0.33379 0.34284 0.34722 0.37126 Eigenvalues --- 0.44405 0.44422 0.49004 0.53441 0.53619 Eigenvalues --- 0.57453 RFO step: Lambda=-1.30006546D-02 EMin= 3.08657118D-03 Quartic linear search produced a step of 0.01391. Iteration 1 RMS(Cart)= 0.06657052 RMS(Int)= 0.02623067 Iteration 2 RMS(Cart)= 0.01857217 RMS(Int)= 0.00204149 Iteration 3 RMS(Cart)= 0.00059482 RMS(Int)= 0.00192085 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00192085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54176 0.01505 -0.00267 0.05856 0.05624 2.59801 R2 2.58005 0.00653 0.00043 0.00609 0.00569 2.58574 R3 2.04885 -0.00014 -0.00022 0.00025 0.00003 2.04888 R4 2.54785 0.01558 -0.00241 0.05547 0.05425 2.60211 R5 1.91848 0.00042 -0.00070 0.00436 0.00366 1.92213 R6 2.54383 0.02400 -0.00278 0.08737 0.08544 2.62928 R7 2.05073 -0.00064 -0.00005 -0.00164 -0.00169 2.04903 R8 2.66281 0.01240 0.00090 0.01433 0.01489 2.67769 R9 2.05260 -0.00062 -0.00019 -0.00102 -0.00121 2.05138 R10 2.66132 0.01308 0.00066 0.01998 0.01944 2.68076 R11 2.55394 -0.00039 -0.00068 0.00738 0.00670 2.56064 R12 2.05137 -0.00073 -0.00028 -0.00002 -0.00030 2.05107 R13 1.91776 -0.00082 -0.00006 -0.00126 -0.00132 1.91644 R14 1.91749 -0.00086 -0.00007 -0.00127 -0.00133 1.91615 A1 2.11399 -0.00059 0.00024 -0.01068 -0.00963 2.10437 A2 2.02896 0.00088 -0.00033 0.00668 0.00592 2.03487 A3 2.14012 -0.00030 0.00008 0.00384 0.00348 2.14360 A4 2.11087 0.00067 0.00073 -0.00092 -0.00039 2.11048 A5 2.06583 0.00031 -0.00006 0.01895 0.01441 2.08024 A6 2.07647 -0.00036 0.00007 0.01437 0.00988 2.08635 A7 2.10459 -0.00180 0.00063 -0.00878 -0.01115 2.09344 A8 2.03824 -0.00001 -0.00031 0.01519 0.00679 2.04503 A9 2.12815 0.00225 0.00039 0.02357 0.01583 2.14398 A10 2.10616 -0.00307 0.00003 -0.01323 -0.01140 2.09477 A11 2.07029 0.00246 0.00019 0.00679 0.00599 2.07628 A12 2.10654 0.00061 -0.00021 0.00678 0.00559 2.11214 A13 2.04782 0.00134 -0.00061 0.01212 0.01120 2.05902 A14 2.12146 -0.00217 0.00035 -0.01158 -0.01115 2.11030 A15 2.11331 0.00081 0.00026 -0.00113 -0.00080 2.11251 A16 2.08277 0.00345 -0.00092 0.02197 0.02033 2.10310 A17 2.09425 -0.00294 0.00060 -0.02003 -0.01907 2.07517 A18 2.10614 -0.00050 0.00032 -0.00191 -0.00124 2.10490 A19 2.05369 0.00311 0.00045 0.03478 0.03198 2.08567 A20 2.05687 0.00243 0.00049 0.03082 0.02805 2.08492 A21 1.97806 -0.00057 0.00035 0.01895 0.01558 1.99364 D1 -0.00242 -0.00044 -0.00122 -0.04754 -0.04888 -0.05130 D2 -2.88058 -0.00305 -0.00357 -0.18911 -0.19318 -3.07376 D3 -3.12847 -0.00032 -0.00080 -0.03622 -0.03705 3.11766 D4 0.27655 -0.00294 -0.00315 -0.17780 -0.18135 0.09519 D5 0.01350 0.00049 0.00041 0.02117 0.02143 0.03494 D6 -3.11952 0.00032 0.00050 0.01821 0.01867 -3.10085 D7 3.13855 0.00038 -0.00002 0.00913 0.00886 -3.13578 D8 0.00553 0.00021 0.00006 0.00617 0.00610 0.01162 D9 -0.01313 0.00053 0.00166 0.06055 0.06234 0.04920 D10 2.96437 0.00367 0.00455 0.26267 0.26654 -3.05228 D11 2.86345 0.00327 0.00399 0.20363 0.20780 3.07126 D12 -0.44223 0.00640 0.00688 0.40575 0.41200 -0.03022 D13 0.01704 -0.00066 -0.00141 -0.04687 -0.04823 -0.03118 D14 3.13775 -0.00027 -0.00111 -0.02812 -0.02905 3.10869 D15 -2.95185 -0.00371 -0.00430 -0.25857 -0.26339 3.06794 D16 0.16885 -0.00332 -0.00400 -0.23981 -0.24422 -0.07537 D17 -0.00575 0.00063 0.00062 0.02029 0.02091 0.01516 D18 3.09898 -0.00012 0.00017 0.00233 0.00252 3.10150 D19 -3.12602 0.00021 0.00031 0.00115 0.00134 -3.12468 D20 -0.02129 -0.00054 -0.00014 -0.01681 -0.01706 -0.03834 D21 -0.00927 -0.00056 -0.00010 -0.00757 -0.00772 -0.01699 D22 3.12370 -0.00040 -0.00019 -0.00468 -0.00500 3.11869 D23 -3.11418 0.00025 0.00035 0.01053 0.01092 -3.10326 D24 0.01878 0.00042 0.00026 0.01342 0.01364 0.03243 D25 0.36096 -0.00325 -0.00059 -0.05851 -0.05995 0.30101 D26 2.83097 0.00403 0.00123 0.07613 0.07809 2.90906 D27 -2.81887 -0.00402 -0.00107 -0.07687 -0.07866 -2.89754 D28 -0.34886 0.00325 0.00076 0.05777 0.05937 -0.28949 Item Value Threshold Converged? Maximum Force 0.023998 0.000450 NO RMS Force 0.005118 0.000300 NO Maximum Displacement 0.399594 0.001800 NO RMS Displacement 0.079829 0.001200 NO Predicted change in Energy=-1.014491D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006582 -0.056870 0.066612 2 7 0 0.127328 0.075225 1.428489 3 6 0 1.363453 -0.008496 2.029362 4 6 0 2.504786 -0.170917 1.250361 5 6 0 2.391634 -0.288086 -0.157220 6 6 0 1.095384 -0.215216 -0.728929 7 1 0 0.961359 -0.278555 -1.804138 8 7 0 3.493942 -0.400494 -0.937218 9 1 0 4.378630 -0.663054 -0.516663 10 1 0 3.392893 -0.684525 -1.905350 11 1 0 3.473919 -0.204024 1.738307 12 1 0 1.390150 0.019075 3.112984 13 1 0 -0.708119 0.131957 2.005899 14 1 0 -1.014344 -0.001917 -0.329528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.374806 0.000000 3 C 2.394101 1.376975 0.000000 4 C 2.778711 2.396794 1.391353 0.000000 5 C 2.419711 2.788108 2.432378 1.416974 0.000000 6 C 1.368316 2.382424 2.778986 2.430219 1.418599 7 H 2.117962 3.357179 3.863979 3.423992 2.181311 8 N 3.657789 4.142097 3.673314 2.411770 1.355033 9 H 4.465171 4.733100 4.000247 2.622187 2.053766 10 H 3.979826 4.728173 4.478571 3.318289 2.053203 11 H 3.863950 3.372483 2.139395 1.085544 2.184360 12 H 3.352165 2.106038 1.084302 2.178962 3.433883 13 H 2.070904 1.017149 2.076460 3.314412 3.803154 14 H 1.084220 2.097616 3.349377 3.861203 3.422319 6 7 8 9 10 6 C 0.000000 7 H 1.085380 0.000000 8 N 2.414703 2.679626 0.000000 9 H 3.320439 3.671944 1.014139 0.000000 10 H 2.623502 2.467268 1.013985 1.703112 0.000000 11 H 3.427070 4.343666 2.682804 2.472671 3.676096 12 H 3.860321 4.944749 4.583243 4.750858 5.448827 13 H 3.294304 4.179959 5.157786 5.733269 5.725628 14 H 2.157770 2.480808 4.566486 5.436570 4.730001 11 12 13 14 11 H 0.000000 12 H 2.506313 0.000000 13 H 4.204038 2.375103 0.000000 14 H 4.945837 4.199158 2.359219 0.000000 Stoichiometry C5H7N2(1+) Framework group C1[X(C5H7N2)] Deg. of freedom 36 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 6 0 -1.121154 -1.195915 0.009823 2 7 0 -1.806429 -0.004432 -0.019434 3 6 0 -1.136020 1.198127 0.002117 4 6 0 0.255173 1.217948 -0.005109 5 6 0 0.981578 0.001365 0.003635 6 6 0 0.247035 -1.212250 0.000732 7 1 0 0.760088 -2.168598 -0.014249 8 7 0 2.335556 -0.001334 -0.049776 9 1 0 2.845531 0.848292 0.165951 10 1 0 2.841174 -0.854805 0.160230 11 1 0 0.767179 2.175059 -0.019086 12 1 0 -1.736629 2.098834 0.063004 13 1 0 -2.821285 -0.014082 0.048142 14 1 0 -1.719618 -2.099995 0.013297 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6293112 2.5610963 1.7614633 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.0195046228 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 7.23D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/379204/Gau-13987.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000046 -0.000048 0.000986 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=26496790. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -304.034324057 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0105 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 6 0.001545193 0.004979561 0.011567819 2 7 0.012724552 -0.008700310 -0.004128535 3 6 0.001885794 -0.003005103 -0.018803333 4 6 -0.016074928 0.002359191 0.015474516 5 6 0.010010952 0.003987523 -0.005620898 6 6 -0.004292186 -0.000439566 -0.002164290 7 1 0.000067244 -0.000853587 0.000502112 8 7 -0.006281481 -0.007746603 0.004145624 9 1 -0.000508269 0.003174117 0.000033472 10 1 -0.000208366 0.002828653 0.000313391 11 1 -0.000885796 -0.000914652 -0.000136588 12 1 -0.000630406 0.002851861 -0.001051982 13 1 0.002224939 0.001474075 -0.000969655 14 1 0.000422759 0.000004839 0.000838347 ------------------------------------------------------------------- Cartesian Forces: Max 0.018803333 RMS 0.006196363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020085885 RMS 0.004042242 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.34D-03 DEPred=-1.01D-02 R= 4.28D-01 Trust test= 4.28D-01 RLast= 7.31D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00367 0.01103 0.01540 0.01587 Eigenvalues --- 0.01648 0.01955 0.02425 0.02608 0.02757 Eigenvalues --- 0.02861 0.15721 0.15878 0.15993 0.15999 Eigenvalues --- 0.16000 0.16017 0.16277 0.21959 0.21990 Eigenvalues --- 0.23378 0.24927 0.28259 0.30572 0.33146 Eigenvalues --- 0.33338 0.33353 0.34683 0.36872 0.42295 Eigenvalues --- 0.43962 0.44418 0.45363 0.52172 0.53913 Eigenvalues --- 0.57714 RFO step: Lambda=-3.58702369D-03 EMin= 2.43129259D-03 Quartic linear search produced a step of -0.24552. Iteration 1 RMS(Cart)= 0.04617455 RMS(Int)= 0.00524272 Iteration 2 RMS(Cart)= 0.00410597 RMS(Int)= 0.00269553 Iteration 3 RMS(Cart)= 0.00001662 RMS(Int)= 0.00269543 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00269543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59801 -0.01243 -0.01381 -0.01529 -0.02782 2.57018 R2 2.58574 -0.00208 -0.00140 0.00598 0.00473 2.59047 R3 2.04888 -0.00070 -0.00001 -0.00246 -0.00247 2.04641 R4 2.60211 -0.01593 -0.01332 -0.02097 -0.03312 2.56898 R5 1.92213 -0.00230 -0.00090 -0.00663 -0.00753 1.91460 R6 2.62928 -0.02009 -0.02098 -0.01518 -0.03624 2.59304 R7 2.04903 -0.00099 0.00042 -0.00321 -0.00280 2.04624 R8 2.67769 0.00231 -0.00366 0.02051 0.01559 2.69329 R9 2.05138 -0.00082 0.00030 -0.00344 -0.00314 2.04824 R10 2.68076 0.00184 -0.00477 0.01913 0.01322 2.69398 R11 2.56064 -0.00813 -0.00165 -0.01620 -0.01784 2.54280 R12 2.05107 -0.00046 0.00007 -0.00337 -0.00330 2.04777 R13 1.91644 -0.00125 0.00032 -0.00332 -0.00299 1.91345 R14 1.91615 -0.00107 0.00033 -0.00312 -0.00279 1.91336 A1 2.10437 -0.00066 0.00236 -0.00458 0.00011 2.10448 A2 2.03487 -0.00029 -0.00145 0.00243 -0.00044 2.03443 A3 2.14360 0.00097 -0.00085 0.00293 0.00066 2.14426 A4 2.11048 0.00422 0.00010 0.01788 0.01033 2.12082 A5 2.08024 -0.00149 -0.00354 0.01098 -0.00554 2.07470 A6 2.08635 -0.00252 -0.00243 0.00444 -0.01083 2.07552 A7 2.09344 0.00381 0.00274 0.00538 0.01044 2.10388 A8 2.04503 -0.00282 -0.00167 -0.01082 -0.01338 2.03165 A9 2.14398 -0.00095 -0.00389 0.00709 0.00232 2.14630 A10 2.09477 -0.00017 0.00280 -0.00553 -0.00300 2.09177 A11 2.07628 -0.00008 -0.00147 0.00720 0.00587 2.08215 A12 2.11214 0.00026 -0.00137 -0.00168 -0.00291 2.10923 A13 2.05902 -0.00293 -0.00275 -0.00315 -0.00728 2.05174 A14 2.11030 0.00194 0.00274 -0.00034 0.00313 2.11343 A15 2.11251 0.00101 0.00020 0.00335 0.00425 2.11676 A16 2.10310 -0.00420 -0.00499 -0.00607 -0.01098 2.09212 A17 2.07517 0.00220 0.00468 0.00062 0.00526 2.08043 A18 2.10490 0.00201 0.00030 0.00546 0.00572 2.11062 A19 2.08567 0.00055 -0.00785 0.03390 0.02267 2.10833 A20 2.08492 0.00060 -0.00689 0.03206 0.02178 2.10670 A21 1.99364 0.00083 -0.00382 0.02718 0.01975 2.01339 D1 -0.05130 0.00117 0.01200 0.08881 0.10055 0.04925 D2 -3.07376 -0.00065 0.04743 -0.23465 -0.18726 3.02216 D3 3.11766 0.00056 0.00910 0.05776 0.06689 -3.09864 D4 0.09519 -0.00126 0.04453 -0.26570 -0.22092 -0.12573 D5 0.03494 -0.00094 -0.00526 -0.03563 -0.04049 -0.00555 D6 -3.10085 -0.00093 -0.00458 -0.03762 -0.04178 3.14056 D7 -3.13578 -0.00031 -0.00217 -0.00261 -0.00466 -3.14044 D8 0.01162 -0.00030 -0.00150 -0.00459 -0.00595 0.00567 D9 0.04920 -0.00090 -0.01531 -0.09724 -0.11267 -0.06347 D10 -3.05228 -0.00192 -0.06544 -0.14216 -0.20712 3.02379 D11 3.07126 0.00099 -0.05102 0.22778 0.17562 -3.03630 D12 -0.03022 -0.00002 -0.10116 0.18286 0.08118 0.05095 D13 -0.03118 0.00054 0.01184 0.05346 0.06462 0.03343 D14 3.10869 0.00045 0.00713 0.05095 0.05766 -3.11683 D15 3.06794 0.00158 0.06467 0.10061 0.16510 -3.05014 D16 -0.07537 0.00148 0.05996 0.09809 0.15815 0.08278 D17 0.01516 -0.00021 -0.00513 -0.00146 -0.00654 0.00862 D18 3.10150 0.00020 -0.00062 -0.00417 -0.00454 3.09696 D19 -3.12468 -0.00011 -0.00033 0.00110 0.00051 -3.12417 D20 -0.03834 0.00030 0.00419 -0.00161 0.00252 -0.03582 D21 -0.01699 0.00039 0.00190 -0.00770 -0.00539 -0.02238 D22 3.11869 0.00039 0.00123 -0.00569 -0.00408 3.11462 D23 -3.10326 -0.00006 -0.00268 -0.00486 -0.00736 -3.11062 D24 0.03243 -0.00006 -0.00335 -0.00286 -0.00605 0.02638 D25 0.30101 -0.00245 0.01472 -0.10282 -0.08869 0.21232 D26 2.90906 0.00188 -0.01917 0.09791 0.07920 2.98826 D27 -2.89754 -0.00214 0.01931 -0.10583 -0.08698 -2.98451 D28 -0.28949 0.00218 -0.01458 0.09491 0.08092 -0.20857 Item Value Threshold Converged? Maximum Force 0.020086 0.000450 NO RMS Force 0.004042 0.000300 NO Maximum Displacement 0.191789 0.001800 NO RMS Displacement 0.047177 0.001200 NO Predicted change in Energy=-2.927789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006974 -0.072161 0.076935 2 7 0 0.134424 -0.013674 1.428382 3 6 0 1.359624 -0.044192 2.016642 4 6 0 2.492382 -0.210356 1.260259 5 6 0 2.390051 -0.311359 -0.157696 6 6 0 1.088750 -0.222233 -0.733013 7 1 0 0.950243 -0.267138 -1.806821 8 7 0 3.488073 -0.423477 -0.927367 9 1 0 4.391723 -0.621580 -0.515737 10 1 0 3.407893 -0.626957 -1.915972 11 1 0 3.457030 -0.254904 1.752468 12 1 0 1.384328 0.120565 3.086571 13 1 0 -0.676457 0.202063 1.996214 14 1 0 -1.016658 -0.000494 -0.307900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.360082 0.000000 3 C 2.372938 1.359447 0.000000 4 C 2.768778 2.372112 1.372176 0.000000 5 C 2.420330 2.773466 2.420930 1.425226 0.000000 6 C 1.370820 2.371890 2.768695 2.437920 1.425594 7 H 2.121984 3.346093 3.851774 3.433423 2.189661 8 N 3.653410 4.118793 3.652580 2.412991 1.345592 9 H 4.472321 4.719507 3.992486 2.632634 2.056969 10 H 3.992592 4.719790 4.472189 3.331690 2.056001 11 H 3.852289 3.347079 2.124453 1.083882 2.188689 12 H 3.321261 2.080834 1.082822 2.161645 3.423932 13 H 2.051107 1.013165 2.051020 3.279216 3.782380 14 H 1.082911 2.083228 3.324473 3.849224 3.424159 6 7 8 9 10 6 C 0.000000 7 H 1.083635 0.000000 8 N 2.415580 2.690439 0.000000 9 H 3.334114 3.692737 1.012554 0.000000 10 H 2.634695 2.486248 1.012508 1.711317 0.000000 11 H 3.433284 4.353466 2.685311 2.480495 3.687586 12 H 3.846310 4.927883 4.564365 4.750982 5.447847 13 H 3.277905 4.162857 5.126591 5.716182 5.716152 14 H 2.159313 2.487280 4.566756 5.447892 4.749211 11 12 13 14 11 H 0.000000 12 H 2.493371 0.000000 13 H 4.165807 2.332885 0.000000 14 H 4.931909 4.159546 2.337885 0.000000 Stoichiometry C5H7N2(1+) Framework group C1[X(C5H7N2)] Deg. of freedom 36 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 6 0 -1.127616 -1.185750 0.000682 2 7 0 -1.790359 0.001528 0.031771 3 6 0 -1.126170 1.187185 -0.002369 4 6 0 0.245628 1.218478 0.005204 5 6 0 0.983003 -0.001169 0.007869 6 6 0 0.242761 -1.219402 -0.008473 7 1 0 0.747900 -2.177799 -0.032409 8 7 0 2.327874 -0.000156 -0.036154 9 1 0 2.850785 0.854280 0.111393 10 1 0 2.850212 -0.856990 0.098645 11 1 0 0.754376 2.175535 0.000892 12 1 0 -1.735521 2.078208 -0.087663 13 1 0 -2.798619 0.001725 -0.067797 14 1 0 -1.737379 -2.080610 -0.009861 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6624082 2.5808404 1.7736361 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.0813507951 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 7.12D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/379204/Gau-13987.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000044 0.000670 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=26496790. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -304.035789518 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0101 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 6 0.002489870 -0.002343141 -0.001407784 2 7 0.001416395 0.007202481 -0.001579642 3 6 0.003259601 0.001770224 -0.002826380 4 6 -0.003709008 -0.000953354 0.001165872 5 6 0.002430730 0.002135661 -0.001280878 6 6 -0.001210015 -0.000819428 0.002514223 7 1 0.000222073 -0.000168750 -0.000543518 8 7 -0.002918360 -0.005343370 0.001510573 9 1 -0.000366508 0.001837167 0.000443242 10 1 -0.000397800 0.001848235 0.000098693 11 1 0.000422116 0.000968187 -0.000016211 12 1 0.000205668 -0.003445172 0.000930854 13 1 -0.001570418 -0.002623802 0.001171686 14 1 -0.000274344 -0.000064938 -0.000180730 ------------------------------------------------------------------- Cartesian Forces: Max 0.007202481 RMS 0.002182891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004041123 RMS 0.001137443 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.47D-03 DEPred=-2.93D-03 R= 5.01D-01 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 1.4270D+00 1.6140D+00 Trust test= 5.01D-01 RLast= 5.38D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.00645 0.01347 0.01547 0.01597 Eigenvalues --- 0.01678 0.01816 0.01959 0.02585 0.02758 Eigenvalues --- 0.02862 0.15749 0.15777 0.15990 0.15994 Eigenvalues --- 0.16000 0.16002 0.16181 0.21842 0.21994 Eigenvalues --- 0.23370 0.24934 0.27791 0.29449 0.31120 Eigenvalues --- 0.33150 0.33347 0.33410 0.34709 0.37081 Eigenvalues --- 0.43970 0.44415 0.45282 0.51644 0.53625 Eigenvalues --- 0.57388 RFO step: Lambda=-2.43225381D-03 EMin= 3.38458163D-03 Quartic linear search produced a step of -0.27569. Iteration 1 RMS(Cart)= 0.04063669 RMS(Int)= 0.00421325 Iteration 2 RMS(Cart)= 0.00363435 RMS(Int)= 0.00152513 Iteration 3 RMS(Cart)= 0.00001757 RMS(Int)= 0.00152494 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00152494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57018 0.00008 0.00767 -0.02973 -0.02132 2.54886 R2 2.59047 -0.00281 -0.00130 -0.00113 -0.00259 2.58789 R3 2.04641 0.00032 0.00068 -0.00080 -0.00012 2.04628 R4 2.56898 0.00045 0.00913 -0.03492 -0.02487 2.54411 R5 1.91460 0.00135 0.00208 -0.00261 -0.00054 1.91407 R6 2.59304 -0.00385 0.00999 -0.05225 -0.04204 2.55099 R7 2.04624 0.00040 0.00077 -0.00160 -0.00083 2.04541 R8 2.69329 -0.00109 -0.00430 0.00993 0.00492 2.69821 R9 2.04824 0.00033 0.00087 -0.00147 -0.00060 2.04764 R10 2.69398 -0.00142 -0.00364 0.00625 0.00170 2.69568 R11 2.54280 -0.00404 0.00492 -0.02551 -0.02059 2.52221 R12 2.04777 0.00052 0.00091 -0.00122 -0.00031 2.04746 R13 1.91345 -0.00051 0.00083 -0.00371 -0.00288 1.91057 R14 1.91336 -0.00044 0.00077 -0.00335 -0.00258 1.91078 A1 2.10448 -0.00018 -0.00003 -0.00238 -0.00076 2.10372 A2 2.03443 0.00017 0.00012 0.00235 0.00157 2.03600 A3 2.14426 0.00001 -0.00018 -0.00018 -0.00127 2.14299 A4 2.12082 -0.00026 -0.00285 0.01227 0.00733 2.12814 A5 2.07470 0.00041 0.00153 0.00866 0.00390 2.07860 A6 2.07552 0.00022 0.00299 0.00209 -0.00114 2.07439 A7 2.10388 -0.00011 -0.00288 0.00932 0.00731 2.11119 A8 2.03165 0.00052 0.00369 -0.00698 -0.00582 2.02583 A9 2.14630 -0.00034 -0.00064 0.00174 -0.00142 2.14488 A10 2.09177 0.00020 0.00083 -0.00120 0.00026 2.09203 A11 2.08215 -0.00001 -0.00162 0.00606 0.00407 2.08622 A12 2.10923 -0.00019 0.00080 -0.00475 -0.00432 2.10491 A13 2.05174 0.00043 0.00201 -0.00488 -0.00353 2.04821 A14 2.11343 0.00022 -0.00086 0.00455 0.00381 2.11723 A15 2.11676 -0.00062 -0.00117 0.00181 0.00076 2.11752 A16 2.09212 -0.00004 0.00303 -0.01253 -0.00943 2.08269 A17 2.08043 0.00033 -0.00145 0.00887 0.00738 2.08781 A18 2.11062 -0.00029 -0.00158 0.00367 0.00206 2.11268 A19 2.10833 -0.00019 -0.00625 0.02120 0.01131 2.11964 A20 2.10670 0.00011 -0.00600 0.02218 0.01253 2.11922 A21 2.01339 0.00086 -0.00545 0.02698 0.01784 2.03123 D1 0.04925 -0.00084 -0.02772 0.01147 -0.01607 0.03317 D2 3.02216 0.00177 0.05163 0.17024 0.22237 -3.03865 D3 -3.09864 -0.00109 -0.01844 -0.02353 -0.04201 -3.14065 D4 -0.12573 0.00152 0.06091 0.13524 0.19643 0.07070 D5 -0.00555 0.00006 0.01116 -0.02977 -0.01863 -0.02418 D6 3.14056 -0.00004 0.01152 -0.03190 -0.02054 3.12002 D7 -3.14044 0.00032 0.00129 0.00749 0.00894 -3.13150 D8 0.00567 0.00022 0.00164 0.00536 0.00703 0.01270 D9 -0.06347 0.00109 0.03106 0.01033 0.04159 -0.02188 D10 3.02379 0.00248 0.05710 0.09190 0.14882 -3.11058 D11 -3.03630 -0.00154 -0.04842 -0.14913 -0.19677 3.05011 D12 0.05095 -0.00015 -0.02238 -0.06755 -0.08955 -0.03859 D13 0.03343 -0.00056 -0.01781 -0.01378 -0.03131 0.00212 D14 -3.11683 -0.00028 -0.01590 0.00064 -0.01514 -3.13197 D15 -3.05014 -0.00207 -0.04552 -0.10063 -0.14591 3.08713 D16 0.08278 -0.00179 -0.04360 -0.08621 -0.12974 -0.04697 D17 0.00862 -0.00017 0.00180 -0.00449 -0.00283 0.00579 D18 3.09696 0.00045 0.00125 0.02672 0.02777 3.12473 D19 -3.12417 -0.00045 -0.00014 -0.01919 -0.01922 3.13980 D20 -0.03582 0.00016 -0.00069 0.01201 0.01138 -0.02444 D21 -0.02238 0.00041 0.00149 0.02625 0.02749 0.00511 D22 3.11462 0.00051 0.00112 0.02843 0.02944 -3.13913 D23 -3.11062 -0.00024 0.00203 -0.00511 -0.00321 -3.11383 D24 0.02638 -0.00013 0.00167 -0.00292 -0.00126 0.02512 D25 0.21232 -0.00168 0.02445 -0.13606 -0.11187 0.10044 D26 2.98826 0.00102 -0.02184 0.09588 0.07432 3.06258 D27 -2.98451 -0.00100 0.02398 -0.10389 -0.08018 -3.06470 D28 -0.20857 0.00170 -0.02231 0.12805 0.10601 -0.10257 Item Value Threshold Converged? Maximum Force 0.004041 0.000450 NO RMS Force 0.001137 0.000300 NO Maximum Displacement 0.161825 0.001800 NO RMS Displacement 0.041989 0.001200 NO Predicted change in Energy=-1.721788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002215 -0.029937 0.077378 2 7 0 0.156044 0.060108 1.414348 3 6 0 1.367890 -0.001977 1.997497 4 6 0 2.484551 -0.183461 1.260994 5 6 0 2.387669 -0.309731 -0.157940 6 6 0 1.086034 -0.228352 -0.735866 7 1 0 0.943172 -0.318556 -1.806083 8 7 0 3.474503 -0.470880 -0.915725 9 1 0 4.390128 -0.594576 -0.505224 10 1 0 3.403881 -0.627975 -1.912090 11 1 0 3.447216 -0.238905 1.755277 12 1 0 1.378843 0.050525 3.078552 13 1 0 -0.666924 0.116429 2.002121 14 1 0 -1.010789 0.031391 -0.300271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.348800 0.000000 3 C 2.356418 1.346286 0.000000 4 C 2.754361 2.346228 1.349927 0.000000 5 C 2.413307 2.754818 2.404281 1.427831 0.000000 6 C 1.369451 2.360405 2.757165 2.438301 1.426491 7 H 2.125117 3.336785 3.840289 3.435267 2.191581 8 N 3.638333 4.089420 3.625541 2.408468 1.334697 9 H 4.462288 4.694766 3.968463 2.630544 2.052214 10 H 3.985845 4.699690 4.452190 3.333349 2.052074 11 H 3.837583 3.322266 2.106751 1.083565 2.188162 12 H 3.302821 2.065164 1.082385 2.140294 3.409163 13 H 2.042989 1.012880 2.038262 3.251308 3.765371 14 H 1.082847 2.074185 3.307411 3.834203 3.418500 6 7 8 9 10 6 C 0.000000 7 H 1.083471 0.000000 8 N 2.407479 2.687671 0.000000 9 H 3.332319 3.694581 1.011029 0.000000 10 H 2.629756 2.482351 1.011142 1.718450 0.000000 11 H 3.432358 4.354292 2.681195 2.474964 3.688201 12 H 3.835791 4.917894 4.540694 4.725192 5.428411 13 H 3.269298 4.157407 5.100018 5.689119 5.696195 14 H 2.157284 2.491564 4.555096 5.440932 4.745738 11 12 13 14 11 H 0.000000 12 H 2.472447 0.000000 13 H 4.136828 2.312620 0.000000 14 H 4.916517 4.138496 2.329481 0.000000 Stoichiometry C5H7N2(1+) Framework group C1[X(C5H7N2)] Deg. of freedom 36 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 6 0 -1.126382 -1.178758 -0.013048 2 7 0 -1.774485 0.004055 0.000223 3 6 0 -1.114841 1.177628 -0.008861 4 6 0 0.234542 1.215892 -0.006505 5 6 0 0.980325 -0.001654 0.003151 6 6 0 0.242285 -1.222380 0.002621 7 1 0 0.747487 -2.180813 0.011946 8 7 0 2.314912 0.002329 -0.013519 9 1 0 2.840673 0.863330 0.053056 10 1 0 2.845603 -0.855093 0.061335 11 1 0 0.741698 2.173442 -0.004911 12 1 0 -1.728220 2.068433 0.033421 13 1 0 -2.784255 0.011517 0.079190 14 1 0 -1.741547 -2.069862 -0.005108 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6989797 2.6121735 1.7914275 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.4661809316 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 6.87D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/379204/Gau-13987.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 -0.000020 -0.000079 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=26496790. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -304.035929199 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0096 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 6 -0.000724325 -0.004461823 -0.010294939 2 7 -0.011861826 0.001281323 0.003356383 3 6 -0.003020165 -0.003153449 0.016194863 4 6 0.014823736 -0.001703262 -0.011490232 5 6 -0.003972301 0.002978988 0.001646396 6 6 0.001138711 0.001482576 0.002417578 7 1 0.000086415 0.000543632 -0.000561292 8 7 0.002930183 -0.003326615 -0.001912875 9 1 0.000546841 0.000705304 0.000188370 10 1 0.000014952 0.000721199 -0.000496530 11 1 0.000754905 0.000100213 0.000032293 12 1 0.000990989 0.001760329 0.000945364 13 1 -0.001382728 0.002795616 0.000410521 14 1 -0.000325389 0.000275968 -0.000435899 ------------------------------------------------------------------- Cartesian Forces: Max 0.016194863 RMS 0.004865066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017986195 RMS 0.003389728 Search for a local minimum. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.40D-04 DEPred=-1.72D-03 R= 8.11D-02 Trust test= 8.11D-02 RLast= 4.94D-01 DXMaxT set to 7.14D-01 ITU= -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00781 0.01098 0.01511 0.01558 Eigenvalues --- 0.01655 0.01946 0.02042 0.02574 0.02757 Eigenvalues --- 0.02864 0.15789 0.15953 0.15984 0.15998 Eigenvalues --- 0.16000 0.16003 0.16279 0.21936 0.22010 Eigenvalues --- 0.23388 0.24962 0.28483 0.30495 0.33149 Eigenvalues --- 0.33345 0.33362 0.34677 0.36976 0.42846 Eigenvalues --- 0.44414 0.44725 0.51215 0.51969 0.53724 Eigenvalues --- 0.57774 RFO step: Lambda=-8.20756014D-04 EMin= 3.64130608D-03 Quartic linear search produced a step of -0.47291. Iteration 1 RMS(Cart)= 0.03187034 RMS(Int)= 0.00170704 Iteration 2 RMS(Cart)= 0.00149235 RMS(Int)= 0.00120605 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00120605 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54886 0.00990 0.01008 0.00453 0.01388 2.56274 R2 2.58789 0.00074 0.00122 -0.00219 -0.00121 2.58667 R3 2.04628 0.00047 0.00006 0.00020 0.00026 2.04654 R4 2.54411 0.01392 0.01176 0.00718 0.01844 2.56255 R5 1.91407 0.00152 0.00025 0.00124 0.00149 1.91556 R6 2.55099 0.01799 0.01988 0.00391 0.02400 2.57500 R7 2.04541 0.00104 0.00039 0.00074 0.00113 2.04654 R8 2.69821 -0.00051 -0.00233 0.00137 -0.00023 2.69798 R9 2.04764 0.00068 0.00028 0.00030 0.00059 2.04823 R10 2.69568 0.00018 -0.00080 0.00158 0.00127 2.69694 R11 2.52221 0.00433 0.00974 -0.00448 0.00525 2.52747 R12 2.04746 0.00050 0.00015 0.00071 0.00085 2.04832 R13 1.91057 0.00048 0.00136 -0.00100 0.00037 1.91094 R14 1.91078 0.00038 0.00122 -0.00091 0.00031 1.91109 A1 2.10372 0.00080 0.00036 0.00079 -0.00090 2.10282 A2 2.03600 -0.00013 -0.00074 -0.00045 -0.00047 2.03554 A3 2.14299 -0.00063 0.00060 0.00048 0.00181 2.14480 A4 2.12814 -0.00337 -0.00346 -0.00134 -0.00307 2.12507 A5 2.07860 0.00130 -0.00184 -0.00210 0.00091 2.07951 A6 2.07439 0.00211 0.00054 -0.00265 0.00270 2.07709 A7 2.11119 -0.00311 -0.00346 0.00094 -0.00626 2.10493 A8 2.02583 0.00238 0.00275 0.00294 0.00363 2.02946 A9 2.14488 0.00080 0.00067 0.00094 -0.00040 2.14448 A10 2.09203 -0.00037 -0.00012 -0.00105 -0.00110 2.09093 A11 2.08622 0.00049 -0.00192 0.00111 -0.00083 2.08539 A12 2.10491 -0.00012 0.00204 -0.00012 0.00191 2.10681 A13 2.04821 0.00201 0.00167 0.00051 0.00260 2.05081 A14 2.11723 -0.00120 -0.00180 0.00063 -0.00130 2.11593 A15 2.11752 -0.00081 -0.00036 -0.00069 -0.00117 2.11634 A16 2.08269 0.00406 0.00446 0.00243 0.00625 2.08894 A17 2.08781 -0.00194 -0.00349 -0.00061 -0.00379 2.08403 A18 2.11268 -0.00212 -0.00097 -0.00182 -0.00247 2.11020 A19 2.11964 0.00006 -0.00535 0.00571 0.00228 2.12192 A20 2.11922 0.00008 -0.00592 0.00644 0.00243 2.12165 A21 2.03123 0.00005 -0.00844 0.00813 0.00162 2.03285 D1 0.03317 -0.00126 0.00760 -0.10161 -0.09416 -0.06099 D2 -3.03865 -0.00197 -0.10516 0.00141 -0.10404 3.14050 D3 -3.14065 0.00001 0.01987 -0.07387 -0.05402 3.08851 D4 0.07070 -0.00070 -0.09289 0.02915 -0.06389 0.00681 D5 -0.02418 0.00071 0.00881 0.02239 0.03125 0.00708 D6 3.12002 0.00086 0.00971 0.02496 0.03483 -3.12834 D7 -3.13150 -0.00065 -0.00423 -0.00708 -0.01143 3.14025 D8 0.01270 -0.00050 -0.00332 -0.00451 -0.00786 0.00484 D9 -0.02188 0.00101 -0.01967 0.13128 0.11140 0.08952 D10 -3.11058 -0.00057 -0.07038 0.03205 -0.03846 3.13414 D11 3.05011 0.00168 0.09306 0.02852 0.12119 -3.11189 D12 -0.03859 0.00010 0.04235 -0.07071 -0.02867 -0.06726 D13 0.00212 -0.00022 0.01481 -0.07940 -0.06466 -0.06254 D14 -3.13197 -0.00064 0.00716 -0.06908 -0.06183 3.08938 D15 3.08713 0.00150 0.06900 0.02683 0.09546 -3.10059 D16 -0.04697 0.00109 0.06136 0.03715 0.09829 0.05132 D17 0.00579 -0.00017 0.00134 0.00294 0.00437 0.01016 D18 3.12473 0.00008 -0.01313 0.02516 0.01219 3.13692 D19 3.13980 0.00025 0.00909 -0.00749 0.00150 3.14130 D20 -0.02444 0.00050 -0.00538 0.01474 0.00931 -0.01513 D21 0.00511 -0.00008 -0.01300 0.02489 0.01209 0.01720 D22 -3.13913 -0.00023 -0.01392 0.02229 0.00847 -3.13066 D23 -3.11383 -0.00032 0.00152 0.00264 0.00428 -3.10955 D24 0.02512 -0.00047 0.00060 0.00004 0.00065 0.02577 D25 0.10044 -0.00077 0.05291 -0.08221 -0.02921 0.07124 D26 3.06258 0.00050 -0.03515 0.05637 0.02111 3.08369 D27 -3.06470 -0.00048 0.03792 -0.05908 -0.02105 -3.08575 D28 -0.10257 0.00079 -0.05013 0.07949 0.02927 -0.07330 Item Value Threshold Converged? Maximum Force 0.017986 0.000450 NO RMS Force 0.003390 0.000300 NO Maximum Displacement 0.173870 0.001800 NO RMS Displacement 0.031739 0.001200 NO Predicted change in Energy=-1.065214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003760 -0.055954 0.075271 2 7 0 0.148810 0.068686 1.417028 3 6 0 1.360772 -0.056739 2.012239 4 6 0 2.488713 -0.211096 1.263453 5 6 0 2.388478 -0.318316 -0.156690 6 6 0 1.084885 -0.244238 -0.732837 7 1 0 0.944056 -0.329297 -1.804201 8 7 0 3.477123 -0.465190 -0.919662 9 1 0 4.398089 -0.566024 -0.514413 10 1 0 3.408835 -0.591142 -1.920767 11 1 0 3.453117 -0.260761 1.755635 12 1 0 1.381716 0.066568 3.087974 13 1 0 -0.671217 0.208437 1.996294 14 1 0 -1.015182 0.009166 -0.306357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.356143 0.000000 3 C 2.369345 1.356046 0.000000 4 C 2.765551 2.361570 1.362629 0.000000 5 C 2.417735 2.764501 2.414302 1.427707 0.000000 6 C 1.368809 2.365603 2.765269 2.440698 1.427160 7 H 2.122613 3.341725 3.848786 3.436632 2.191066 8 N 3.643338 4.101561 3.638930 2.409877 1.337478 9 H 4.470366 4.710594 3.983546 2.632964 2.056177 10 H 3.989536 4.712113 4.466395 3.336213 2.056097 11 H 3.849100 3.337909 2.117871 1.083875 2.189465 12 H 3.318273 2.076565 1.082982 2.152073 3.418998 13 H 2.050788 1.013669 2.049281 3.270814 3.778166 14 H 1.082984 2.080499 3.320450 3.845790 3.422652 6 7 8 9 10 6 C 0.000000 7 H 1.083923 0.000000 8 N 2.409673 2.686504 0.000000 9 H 3.335952 3.694582 1.011223 0.000000 10 H 2.632919 2.481388 1.011306 1.719618 0.000000 11 H 3.435301 4.355746 2.683204 2.477757 3.691484 12 H 3.844907 4.927640 4.553531 4.740873 5.443279 13 H 3.276732 4.164377 5.115202 5.709756 5.712226 14 H 2.157865 2.489319 4.558723 5.447718 4.747485 11 12 13 14 11 H 0.000000 12 H 2.484547 0.000000 13 H 4.157908 2.329469 0.000000 14 H 4.928526 4.155707 2.336712 0.000000 Stoichiometry C5H7N2(1+) Framework group C1[X(C5H7N2)] Deg. of freedom 36 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 6 0 -1.125886 -1.184740 0.003198 2 7 0 -1.782286 0.001632 -0.024815 3 6 0 -1.121180 1.184483 0.026786 4 6 0 0.240815 1.219506 0.004424 5 6 0 0.982070 -0.000694 0.003420 6 6 0 0.242400 -1.221174 0.013525 7 1 0 0.749217 -2.179259 0.023465 8 7 0 2.319275 0.000192 -0.023581 9 1 0 2.849157 0.860502 0.017218 10 1 0 2.850276 -0.859096 0.025414 11 1 0 0.749806 2.176408 -0.002695 12 1 0 -1.732765 2.077544 -0.008651 13 1 0 -2.795917 0.004974 -0.032971 14 1 0 -1.738004 -2.078123 0.008864 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6654496 2.5977341 1.7814506 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6443637738 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 7.11D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/379204/Gau-13987.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000001 -0.000020 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=26496790. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -304.036512908 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0099 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 6 0.001144297 0.001292997 -0.003611935 2 7 -0.004723975 -0.005368122 0.002075282 3 6 0.000582989 0.010272835 0.003394457 4 6 0.003400223 -0.003736907 -0.004631729 5 6 -0.002065978 0.001397198 0.001093615 6 6 0.001014104 -0.000459750 0.001777371 7 1 0.000139658 -0.000210311 -0.000271343 8 7 0.000884148 -0.001896331 -0.000645137 9 1 0.000147155 0.000450508 0.000220624 10 1 -0.000126514 0.000683974 -0.000183723 11 1 0.000315194 -0.000628067 0.000134147 12 1 0.000173153 -0.002187897 0.000654794 13 1 -0.000712237 -0.000157418 0.000275129 14 1 -0.000172214 0.000547293 -0.000281551 ------------------------------------------------------------------- Cartesian Forces: Max 0.010272835 RMS 0.002488785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005083212 RMS 0.001215169 Search for a local minimum. Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 DE= -5.84D-04 DEPred=-1.07D-03 R= 5.48D-01 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 1.2000D+00 8.9824D-01 Trust test= 5.48D-01 RLast= 2.99D-01 DXMaxT set to 8.98D-01 ITU= 1 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00509 0.00821 0.01483 0.01547 0.01628 Eigenvalues --- 0.01929 0.01954 0.02536 0.02755 0.02821 Eigenvalues --- 0.03063 0.15729 0.15967 0.15979 0.15990 Eigenvalues --- 0.15998 0.16001 0.16287 0.21917 0.21991 Eigenvalues --- 0.23403 0.24954 0.28429 0.30509 0.33143 Eigenvalues --- 0.33345 0.33363 0.34677 0.36975 0.43705 Eigenvalues --- 0.44414 0.45017 0.50029 0.52259 0.54215 Eigenvalues --- 0.58284 RFO step: Lambda=-7.99284592D-04 EMin= 5.09039079D-03 Quartic linear search produced a step of -0.30439. Iteration 1 RMS(Cart)= 0.01657179 RMS(Int)= 0.00087254 Iteration 2 RMS(Cart)= 0.00072272 RMS(Int)= 0.00063504 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00063504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56274 0.00312 -0.00422 0.00919 0.00500 2.56774 R2 2.58667 -0.00015 0.00037 -0.00269 -0.00222 2.58446 R3 2.04654 0.00029 -0.00008 0.00038 0.00030 2.04684 R4 2.56255 0.00399 -0.00561 0.01399 0.00831 2.57087 R5 1.91556 0.00071 -0.00045 0.00167 0.00122 1.91677 R6 2.57500 0.00508 -0.00731 0.01421 0.00680 2.58180 R7 2.04654 0.00040 -0.00034 0.00129 0.00094 2.04748 R8 2.69798 -0.00152 0.00007 0.00069 0.00072 2.69870 R9 2.04823 0.00037 -0.00018 0.00067 0.00049 2.04871 R10 2.69694 -0.00139 -0.00039 0.00123 0.00091 2.69785 R11 2.52747 0.00117 -0.00160 -0.00212 -0.00372 2.52375 R12 2.04832 0.00027 -0.00026 0.00104 0.00078 2.04910 R13 1.91094 0.00018 -0.00011 -0.00075 -0.00086 1.91007 R14 1.91109 0.00011 -0.00009 -0.00073 -0.00083 1.91026 A1 2.10282 0.00043 0.00027 0.00032 0.00063 2.10345 A2 2.03554 -0.00008 0.00014 -0.00119 -0.00096 2.03458 A3 2.14480 -0.00035 -0.00055 0.00078 0.00032 2.14512 A4 2.12507 -0.00174 0.00094 -0.00174 -0.00135 2.12372 A5 2.07951 0.00071 -0.00028 0.00183 0.00132 2.08083 A6 2.07709 0.00108 -0.00082 0.00255 0.00150 2.07859 A7 2.10493 -0.00079 0.00191 -0.00113 0.00024 2.10516 A8 2.02946 0.00091 -0.00110 0.00442 0.00332 2.03278 A9 2.14448 0.00012 0.00012 0.00062 0.00074 2.14522 A10 2.09093 0.00020 0.00033 -0.00032 -0.00036 2.09057 A11 2.08539 -0.00001 0.00025 0.00041 0.00079 2.08619 A12 2.10681 -0.00019 -0.00058 0.00005 -0.00040 2.10641 A13 2.05081 0.00066 -0.00079 0.00154 0.00054 2.05135 A14 2.11593 -0.00036 0.00040 -0.00006 0.00037 2.11630 A15 2.11634 -0.00029 0.00036 -0.00121 -0.00082 2.11553 A16 2.08894 0.00139 -0.00190 0.00496 0.00304 2.09197 A17 2.08403 -0.00049 0.00115 -0.00166 -0.00052 2.08351 A18 2.11020 -0.00089 0.00075 -0.00325 -0.00250 2.10770 A19 2.12192 -0.00009 -0.00069 0.00455 0.00101 2.12292 A20 2.12165 -0.00005 -0.00074 0.00534 0.00175 2.12340 A21 2.03285 0.00024 -0.00049 0.00721 0.00387 2.03672 D1 -0.06099 0.00148 0.02866 0.02357 0.05230 -0.00869 D2 3.14050 0.00037 0.03167 -0.02831 0.00346 -3.13923 D3 3.08851 0.00117 0.01644 0.03619 0.05264 3.14115 D4 0.00681 0.00006 0.01945 -0.01570 0.00379 0.01061 D5 0.00708 -0.00004 -0.00951 0.00682 -0.00273 0.00435 D6 -3.12834 -0.00042 -0.01060 -0.00080 -0.01147 -3.13981 D7 3.14025 0.00029 0.00348 -0.00662 -0.00310 3.13715 D8 0.00484 -0.00008 0.00239 -0.01424 -0.01184 -0.00700 D9 0.08952 -0.00247 -0.03391 -0.05633 -0.09017 -0.00066 D10 3.13414 0.00023 0.01171 -0.01253 -0.00067 3.13347 D11 -3.11189 -0.00137 -0.03689 -0.00454 -0.04140 3.12990 D12 -0.06726 0.00133 0.00873 0.03926 0.04810 -0.01916 D13 -0.06254 0.00182 0.01968 0.05673 0.07644 0.01390 D14 3.08938 0.00173 0.01882 0.04167 0.06045 -3.13336 D15 -3.10059 -0.00111 -0.02906 0.00976 -0.01914 -3.11973 D16 0.05132 -0.00120 -0.02992 -0.00530 -0.03513 0.01620 D17 0.01016 -0.00044 -0.00133 -0.02629 -0.02765 -0.01749 D18 3.13692 -0.00029 -0.00371 -0.00594 -0.00970 3.12722 D19 3.14130 -0.00035 -0.00046 -0.01104 -0.01146 3.12984 D20 -0.01513 -0.00019 -0.00284 0.00931 0.00649 -0.00864 D21 0.01720 -0.00040 -0.00368 -0.00497 -0.00873 0.00848 D22 -3.13066 -0.00002 -0.00258 0.00277 0.00015 -3.13052 D23 -3.10955 -0.00056 -0.00130 -0.02533 -0.02668 -3.13623 D24 0.02577 -0.00017 -0.00020 -0.01759 -0.01781 0.00796 D25 0.07124 -0.00045 0.00889 -0.09205 -0.08313 -0.01189 D26 3.08369 0.00047 -0.00643 0.07093 0.06450 -3.13500 D27 -3.08575 -0.00028 0.00641 -0.07092 -0.06450 3.13293 D28 -0.07330 0.00064 -0.00891 0.09206 0.08312 0.00982 Item Value Threshold Converged? Maximum Force 0.005083 0.000450 NO RMS Force 0.001215 0.000300 NO Maximum Displacement 0.065416 0.001800 NO RMS Displacement 0.016515 0.001200 NO Predicted change in Energy=-5.457804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004277 -0.057020 0.073031 2 7 0 0.143315 0.054852 1.419141 3 6 0 1.364977 -0.022122 2.012797 4 6 0 2.491239 -0.217063 1.264391 5 6 0 2.389243 -0.324392 -0.156002 6 6 0 1.085599 -0.242257 -0.732130 7 1 0 0.946624 -0.327494 -1.804141 8 7 0 3.472567 -0.498799 -0.917300 9 1 0 4.399201 -0.550442 -0.516886 10 1 0 3.408080 -0.569915 -1.923599 11 1 0 3.454967 -0.283357 1.756506 12 1 0 1.385805 0.086051 3.090664 13 1 0 -0.678667 0.189770 1.997910 14 1 0 -1.014239 0.016292 -0.311418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.358790 0.000000 3 C 2.374609 1.360445 0.000000 4 C 2.769937 2.368677 1.366229 0.000000 5 C 2.419273 2.769313 2.417473 1.428088 0.000000 6 C 1.367636 2.367307 2.767876 2.441834 1.427641 7 H 2.121590 3.343806 3.851920 3.437138 2.190324 8 N 3.642028 4.104803 3.640690 2.408766 1.335509 9 H 4.470133 4.714567 3.985590 2.631426 2.054572 10 H 3.986700 4.714121 4.468731 3.335922 2.054923 11 H 3.853788 3.345928 2.121788 1.084132 2.189780 12 H 3.325493 2.082965 1.083481 2.156186 3.422892 13 H 2.054474 1.014313 2.054653 3.279004 3.783618 14 H 1.083143 2.082368 3.326277 3.850455 3.424019 6 7 8 9 10 6 C 0.000000 7 H 1.084337 0.000000 8 N 2.407845 2.682577 0.000000 9 H 3.334856 3.691479 1.010767 0.000000 10 H 2.630756 2.476248 1.010867 1.720913 0.000000 11 H 3.436408 4.355678 2.682529 2.476130 3.691542 12 H 3.848592 4.931837 4.556358 4.743426 5.446349 13 H 3.279085 4.167100 5.119113 5.714617 5.714617 14 H 2.157119 2.488251 4.556735 5.446901 4.743381 11 12 13 14 11 H 0.000000 12 H 2.489552 0.000000 13 H 4.167619 2.338143 0.000000 14 H 4.933548 4.164041 2.340022 0.000000 Stoichiometry C5H7N2(1+) Framework group C1[X(C5H7N2)] Deg. of freedom 36 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 6 0 -1.124678 -1.187039 0.002622 2 7 0 -1.785941 -0.000034 -0.005125 3 6 0 -1.122303 1.187563 -0.002290 4 6 0 0.243457 1.221428 0.009321 5 6 0 0.983364 -0.000009 0.001351 6 6 0 0.242551 -1.220398 0.003371 7 1 0 0.751257 -2.177991 0.007924 8 7 0 2.318862 -0.001138 -0.004102 9 1 0 2.849704 0.858965 -0.013014 10 1 0 2.848704 -0.861946 -0.015424 11 1 0 0.754186 2.177672 0.019169 12 1 0 -1.733275 2.082232 -0.016907 13 1 0 -2.800251 0.001777 -0.003449 14 1 0 -1.735120 -2.081775 0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6529811 2.5951629 1.7786699 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.4185884204 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 7.02D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/379204/Gau-13987.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000006 0.000009 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=26496790. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -304.037018365 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0100 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 6 0.000633461 0.000450649 -0.000559274 2 7 -0.000383127 -0.000097468 0.001508774 3 6 -0.001056717 0.000309520 0.000502993 4 6 0.000405667 0.000246223 -0.003195714 5 6 -0.003767165 -0.000073434 0.002476461 6 6 0.001718997 -0.000251148 0.000858417 7 1 0.000120988 0.000146154 -0.000053391 8 7 0.001898035 -0.000215293 -0.001251141 9 1 0.000491689 -0.000139835 0.000187032 10 1 -0.000046151 -0.000107938 -0.000423438 11 1 0.000137798 0.000376589 0.000137432 12 1 0.000044097 -0.000681133 0.000007574 13 1 -0.000042717 0.000315675 -0.000073630 14 1 -0.000154856 -0.000278560 -0.000122095 ------------------------------------------------------------------- Cartesian Forces: Max 0.003767165 RMS 0.001045959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002809475 RMS 0.000589375 Search for a local minimum. Step number 8 out of a maximum of 73 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 8 DE= -5.05D-04 DEPred=-5.46D-04 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 1.5107D+00 6.9439D-01 Trust test= 9.26D-01 RLast= 2.31D-01 DXMaxT set to 8.98D-01 ITU= 1 1 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00868 0.01438 0.01570 0.01671 Eigenvalues --- 0.01853 0.01952 0.02543 0.02730 0.02795 Eigenvalues --- 0.03094 0.15707 0.15988 0.15994 0.16001 Eigenvalues --- 0.16006 0.16013 0.16280 0.21967 0.22077 Eigenvalues --- 0.23330 0.24968 0.28333 0.30602 0.33114 Eigenvalues --- 0.33346 0.33374 0.34678 0.36975 0.39784 Eigenvalues --- 0.44415 0.44489 0.51291 0.52235 0.53671 Eigenvalues --- 0.57509 RFO step: Lambda=-1.20813179D-04 EMin= 7.65561520D-03 Quartic linear search produced a step of -0.04728. Iteration 1 RMS(Cart)= 0.00888499 RMS(Int)= 0.00007326 Iteration 2 RMS(Cart)= 0.00008380 RMS(Int)= 0.00002538 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56774 0.00079 -0.00024 0.00408 0.00385 2.57159 R2 2.58446 0.00024 0.00010 -0.00094 -0.00083 2.58363 R3 2.04684 0.00017 -0.00001 0.00072 0.00070 2.04755 R4 2.57087 -0.00040 -0.00039 0.00040 0.00001 2.57088 R5 1.91677 0.00003 -0.00006 0.00086 0.00080 1.91758 R6 2.58180 0.00125 -0.00032 0.00403 0.00370 2.58550 R7 2.04748 -0.00006 -0.00004 0.00009 0.00005 2.04753 R8 2.69870 -0.00195 -0.00003 -0.00572 -0.00576 2.69294 R9 2.04871 0.00016 -0.00002 0.00079 0.00077 2.04948 R10 2.69785 -0.00195 -0.00004 -0.00526 -0.00531 2.69254 R11 2.52375 0.00281 0.00018 0.00655 0.00672 2.53047 R12 2.04910 0.00003 -0.00004 0.00060 0.00056 2.04966 R13 1.91007 0.00053 0.00004 0.00127 0.00131 1.91139 R14 1.91026 0.00043 0.00004 0.00108 0.00112 1.91138 A1 2.10345 0.00029 -0.00003 0.00149 0.00145 2.10490 A2 2.03458 -0.00005 0.00005 -0.00037 -0.00036 2.03422 A3 2.14512 -0.00024 -0.00002 -0.00102 -0.00107 2.14406 A4 2.12372 -0.00101 0.00006 -0.00410 -0.00403 2.11969 A5 2.08083 0.00043 -0.00006 0.00156 0.00148 2.08231 A6 2.07859 0.00058 -0.00007 0.00268 0.00260 2.08118 A7 2.10516 -0.00019 -0.00001 -0.00066 -0.00064 2.10453 A8 2.03278 0.00022 -0.00016 0.00206 0.00194 2.03471 A9 2.14522 -0.00002 -0.00004 -0.00128 -0.00129 2.14393 A10 2.09057 0.00058 0.00002 0.00236 0.00235 2.09293 A11 2.08619 -0.00040 -0.00004 -0.00263 -0.00266 2.08352 A12 2.10641 -0.00018 0.00002 0.00030 0.00032 2.10674 A13 2.05135 0.00004 -0.00003 -0.00032 -0.00037 2.05098 A14 2.11630 -0.00014 -0.00002 0.00004 0.00003 2.11633 A15 2.11553 0.00010 0.00004 0.00029 0.00034 2.11587 A16 2.09197 0.00030 -0.00014 0.00149 0.00134 2.09331 A17 2.08351 -0.00004 0.00002 0.00007 0.00010 2.08361 A18 2.10770 -0.00026 0.00012 -0.00155 -0.00143 2.10627 A19 2.12292 0.00005 -0.00005 -0.00008 -0.00002 2.12290 A20 2.12340 -0.00004 -0.00008 -0.00038 -0.00036 2.12304 A21 2.03672 -0.00002 -0.00018 0.00060 0.00052 2.03724 D1 -0.00869 0.00015 -0.00247 0.01100 0.00851 -0.00018 D2 -3.13923 0.00007 -0.00016 -0.00348 -0.00366 3.14029 D3 3.14115 -0.00008 -0.00249 -0.00143 -0.00393 3.13722 D4 0.01061 -0.00015 -0.00018 -0.01591 -0.01610 -0.00549 D5 0.00435 -0.00014 0.00013 -0.01075 -0.01063 -0.00628 D6 -3.13981 -0.00009 0.00054 -0.00698 -0.00644 3.13694 D7 3.13715 0.00011 0.00015 0.00250 0.00263 3.13978 D8 -0.00700 0.00016 0.00056 0.00627 0.00682 -0.00018 D9 -0.00066 0.00010 0.00426 0.00161 0.00585 0.00519 D10 3.13347 0.00020 0.00003 0.01868 0.01871 -3.13101 D11 3.12990 0.00017 0.00196 0.01607 0.01801 -3.13528 D12 -0.01916 0.00027 -0.00227 0.03314 0.03086 0.01170 D13 0.01390 -0.00033 -0.00361 -0.01383 -0.01745 -0.00355 D14 -3.13336 -0.00016 -0.00286 -0.00631 -0.00917 3.14066 D15 -3.11973 -0.00044 0.00090 -0.03205 -0.03115 3.13231 D16 0.01620 -0.00027 0.00166 -0.02453 -0.02287 -0.00667 D17 -0.01749 0.00032 0.00131 0.01344 0.01476 -0.00273 D18 3.12722 0.00026 0.00046 0.01212 0.01258 3.13980 D19 3.12984 0.00015 0.00054 0.00584 0.00638 3.13621 D20 -0.00864 0.00009 -0.00031 0.00452 0.00420 -0.00444 D21 0.00848 -0.00009 0.00041 -0.00130 -0.00088 0.00759 D22 -3.13052 -0.00014 -0.00001 -0.00512 -0.00513 -3.13565 D23 -3.13623 -0.00003 0.00126 0.00002 0.00129 -3.13494 D24 0.00796 -0.00008 0.00084 -0.00380 -0.00296 0.00500 D25 -0.01189 0.00012 0.00393 0.00597 0.00990 -0.00199 D26 -3.13500 -0.00003 -0.00305 -0.00369 -0.00674 3.14145 D27 3.13293 0.00006 0.00305 0.00460 0.00765 3.14058 D28 0.00982 -0.00010 -0.00393 -0.00506 -0.00899 0.00083 Item Value Threshold Converged? Maximum Force 0.002809 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.046585 0.001800 NO RMS Displacement 0.008884 0.001200 NO Predicted change in Energy=-6.172026D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003197 -0.052347 0.073069 2 7 0 0.140612 0.054177 1.422078 3 6 0 1.363118 -0.023505 2.013917 4 6 0 2.490677 -0.206405 1.260857 5 6 0 2.388235 -0.321405 -0.155836 6 6 0 1.086764 -0.241725 -0.730268 7 1 0 0.948877 -0.328315 -1.802610 8 7 0 3.474238 -0.498838 -0.918867 9 1 0 4.401000 -0.555401 -0.517658 10 1 0 3.408249 -0.581304 -1.924795 11 1 0 3.455411 -0.264672 1.752909 12 1 0 1.385212 0.061399 3.093865 13 1 0 -0.681653 0.195628 1.999627 14 1 0 -1.013109 0.016815 -0.313323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.360829 0.000000 3 C 2.373718 1.360451 0.000000 4 C 2.766583 2.369958 1.368189 0.000000 5 C 2.417382 2.771766 2.418148 1.425040 0.000000 6 C 1.367197 2.369674 2.766684 2.436555 1.424833 7 H 2.121502 3.346372 3.851023 3.431740 2.187159 8 N 3.643602 4.110828 3.644720 2.409171 1.339066 9 H 4.472020 4.720706 3.990051 2.633296 2.058370 10 H 3.988636 4.720471 4.472935 3.336296 2.058444 11 H 3.850833 3.346491 2.122258 1.084538 2.187553 12 H 3.326534 2.084215 1.083506 2.157241 3.422448 13 H 2.057528 1.014737 2.056529 3.281934 3.786497 14 H 1.083515 2.084247 3.326278 3.847647 3.421745 6 7 8 9 10 6 C 0.000000 7 H 1.084633 0.000000 8 N 2.408673 2.680956 0.000000 9 H 3.335829 3.690504 1.011462 0.000000 10 H 2.632775 2.475367 1.011458 1.722284 0.000000 11 H 3.431790 4.350687 2.682084 2.476718 3.691610 12 H 3.847720 4.931301 4.558499 4.745368 5.449100 13 H 3.281906 4.170150 5.125556 5.721375 5.721190 14 H 2.156421 2.487263 4.557286 5.448096 4.743732 11 12 13 14 11 H 0.000000 12 H 2.488013 0.000000 13 H 4.169898 2.342500 0.000000 14 H 4.931148 4.166877 2.343411 0.000000 Stoichiometry C5H7N2(1+) Framework group C1[X(C5H7N2)] Deg. of freedom 36 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 6 0 -1.123084 -1.187151 -0.001356 2 7 0 -1.789229 -0.000515 -0.002770 3 6 0 -1.124661 1.186566 0.001228 4 6 0 0.243153 1.218545 0.000707 5 6 0 0.982535 0.000327 0.000324 6 6 0 0.243754 -1.218007 0.003961 7 1 0 0.754424 -2.174885 0.009394 8 7 0 2.321599 0.000283 -0.002239 9 1 0 2.852116 0.861443 -0.005694 10 1 0 2.852181 -0.860838 -0.002399 11 1 0 0.752942 2.175797 0.003057 12 1 0 -1.733327 2.082911 0.009986 13 1 0 -2.803954 -0.000535 -0.007889 14 1 0 -1.731156 -2.083952 -0.000569 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6649895 2.5899727 1.7773845 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.3548782583 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 6.98D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/379204/Gau-13987.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000347 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=26496790. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -304.037062766 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0100 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 6 -0.000580323 -0.000180527 0.001004591 2 7 0.000335812 -0.000003743 -0.000294509 3 6 -0.000167810 -0.000237315 -0.000355584 4 6 -0.000120171 -0.000113143 -0.000020837 5 6 0.000341068 0.000020772 -0.000017511 6 6 0.000492718 0.000098359 -0.000517973 7 1 -0.000089619 0.000140543 0.000144536 8 7 -0.000218674 -0.000004902 0.000225182 9 1 -0.000174271 -0.000013722 -0.000032006 10 1 -0.000039650 0.000013135 0.000173958 11 1 -0.000128484 -0.000004190 0.000051153 12 1 0.000034460 0.000376106 -0.000124318 13 1 0.000216557 -0.000191732 -0.000262869 14 1 0.000098387 0.000100358 0.000026190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004591 RMS 0.000267961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000756743 RMS 0.000186672 Search for a local minimum. Step number 9 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -4.44D-05 DEPred=-6.17D-05 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 7.11D-02 DXNew= 1.5107D+00 2.1337D-01 Trust test= 7.19D-01 RLast= 7.11D-02 DXMaxT set to 8.98D-01 ITU= 1 1 1 -1 1 0 1 1 0 Eigenvalues --- 0.00841 0.00919 0.01463 0.01587 0.01714 Eigenvalues --- 0.01951 0.02222 0.02551 0.02624 0.02804 Eigenvalues --- 0.03116 0.15593 0.15979 0.15992 0.16000 Eigenvalues --- 0.16012 0.16047 0.16271 0.21944 0.22087 Eigenvalues --- 0.23436 0.24964 0.28567 0.30814 0.33183 Eigenvalues --- 0.33345 0.33393 0.34672 0.37050 0.40340 Eigenvalues --- 0.44415 0.44534 0.51355 0.53692 0.53996 Eigenvalues --- 0.57404 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.40770678D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78284 0.21716 Iteration 1 RMS(Cart)= 0.00306354 RMS(Int)= 0.00000815 Iteration 2 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57159 -0.00076 -0.00084 -0.00076 -0.00160 2.56999 R2 2.58363 0.00042 0.00018 0.00073 0.00091 2.58454 R3 2.04755 -0.00009 -0.00015 -0.00008 -0.00023 2.04732 R4 2.57088 -0.00048 0.00000 -0.00095 -0.00095 2.56993 R5 1.91758 -0.00035 -0.00017 -0.00063 -0.00081 1.91677 R6 2.58550 -0.00039 -0.00080 0.00057 -0.00023 2.58527 R7 2.04753 -0.00009 -0.00001 -0.00021 -0.00022 2.04731 R8 2.69294 -0.00024 0.00125 -0.00129 -0.00003 2.69290 R9 2.04948 -0.00009 -0.00017 -0.00007 -0.00023 2.04925 R10 2.69254 0.00001 0.00115 -0.00091 0.00024 2.69279 R11 2.53047 -0.00056 -0.00146 0.00076 -0.00070 2.52977 R12 2.04966 -0.00014 -0.00012 -0.00029 -0.00041 2.04924 R13 1.91139 -0.00017 -0.00029 0.00004 -0.00024 1.91114 R14 1.91138 -0.00017 -0.00024 -0.00001 -0.00026 1.91112 A1 2.10490 -0.00010 -0.00031 0.00024 -0.00007 2.10483 A2 2.03422 0.00005 0.00008 0.00004 0.00012 2.03434 A3 2.14406 0.00005 0.00023 -0.00028 -0.00004 2.14401 A4 2.11969 0.00020 0.00087 -0.00036 0.00052 2.12021 A5 2.08231 -0.00019 -0.00032 -0.00039 -0.00071 2.08160 A6 2.08118 -0.00001 -0.00056 0.00075 0.00019 2.08137 A7 2.10453 0.00013 0.00014 0.00008 0.00022 2.10475 A8 2.03471 -0.00007 -0.00042 0.00018 -0.00024 2.03448 A9 2.14393 -0.00006 0.00028 -0.00026 0.00002 2.14395 A10 2.09293 -0.00004 -0.00051 0.00026 -0.00025 2.09267 A11 2.08352 -0.00008 0.00058 -0.00080 -0.00022 2.08330 A12 2.10674 0.00013 -0.00007 0.00055 0.00048 2.10721 A13 2.05098 -0.00002 0.00008 -0.00011 -0.00002 2.05096 A14 2.11633 -0.00004 -0.00001 -0.00023 -0.00024 2.11609 A15 2.11587 0.00006 -0.00007 0.00034 0.00026 2.11613 A16 2.09331 -0.00017 -0.00029 -0.00008 -0.00037 2.09294 A17 2.08361 -0.00004 -0.00002 -0.00040 -0.00042 2.08319 A18 2.10627 0.00021 0.00031 0.00048 0.00079 2.10706 A19 2.12290 -0.00001 0.00000 0.00005 0.00006 2.12296 A20 2.12304 -0.00004 0.00008 -0.00021 -0.00013 2.12291 A21 2.03724 0.00006 -0.00011 0.00018 0.00007 2.03731 D1 -0.00018 -0.00003 -0.00185 0.00089 -0.00096 -0.00114 D2 3.14029 -0.00006 0.00079 0.00050 0.00130 -3.14159 D3 3.13722 0.00010 0.00085 0.00305 0.00391 3.14113 D4 -0.00549 0.00007 0.00350 0.00267 0.00616 0.00067 D5 -0.00628 0.00013 0.00231 0.00281 0.00512 -0.00116 D6 3.13694 0.00010 0.00140 0.00234 0.00374 3.14068 D7 3.13978 0.00000 -0.00057 0.00051 -0.00006 3.13972 D8 -0.00018 -0.00003 -0.00148 0.00004 -0.00144 -0.00163 D9 0.00519 -0.00010 -0.00127 -0.00272 -0.00398 0.00121 D10 -3.13101 -0.00019 -0.00406 -0.00442 -0.00848 -3.13949 D11 -3.13528 -0.00007 -0.00391 -0.00234 -0.00624 -3.14152 D12 0.01170 -0.00016 -0.00670 -0.00404 -0.01074 0.00096 D13 -0.00355 0.00011 0.00379 0.00077 0.00456 0.00102 D14 3.14066 0.00004 0.00199 -0.00061 0.00139 -3.14114 D15 3.13231 0.00021 0.00676 0.00259 0.00935 -3.14153 D16 -0.00667 0.00013 0.00497 0.00121 0.00618 -0.00050 D17 -0.00273 -0.00001 -0.00320 0.00277 -0.00043 -0.00316 D18 3.13980 -0.00002 -0.00273 0.00098 -0.00176 3.13805 D19 3.13621 0.00007 -0.00138 0.00417 0.00279 3.13900 D20 -0.00444 0.00006 -0.00091 0.00237 0.00146 -0.00297 D21 0.00759 -0.00012 0.00019 -0.00455 -0.00436 0.00324 D22 -3.13565 -0.00008 0.00111 -0.00407 -0.00295 -3.13860 D23 -3.13494 -0.00011 -0.00028 -0.00275 -0.00303 -3.13797 D24 0.00500 -0.00007 0.00064 -0.00227 -0.00163 0.00337 D25 -0.00199 0.00003 -0.00215 0.00458 0.00243 0.00044 D26 3.14145 0.00000 0.00146 -0.00157 -0.00011 3.14134 D27 3.14058 0.00002 -0.00166 0.00271 0.00105 -3.14155 D28 0.00083 -0.00001 0.00195 -0.00343 -0.00148 -0.00065 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.015751 0.001800 NO RMS Displacement 0.003064 0.001200 NO Predicted change in Energy=-7.294938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003444 -0.054108 0.073749 2 7 0 0.140902 0.052163 1.421866 3 6 0 1.363187 -0.023050 2.013320 4 6 0 2.490637 -0.207929 1.260801 5 6 0 2.388308 -0.322019 -0.155956 6 6 0 1.086965 -0.239852 -0.730646 7 1 0 0.948603 -0.322808 -1.802993 8 7 0 3.474214 -0.499315 -0.918509 9 1 0 4.400514 -0.558496 -0.516937 10 1 0 3.408415 -0.581231 -1.924358 11 1 0 3.455100 -0.265420 1.753205 12 1 0 1.385802 0.069734 3.092490 13 1 0 -0.681571 0.189632 1.999332 14 1 0 -1.013199 0.016801 -0.312399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.359981 0.000000 3 C 2.372884 1.359946 0.000000 4 C 2.766441 2.369567 1.368068 0.000000 5 C 2.417648 2.771348 2.417853 1.425022 0.000000 6 C 1.367679 2.369307 2.766343 2.436632 1.424961 7 H 2.121498 3.345549 3.850452 3.431895 2.187574 8 N 3.643747 4.110042 3.644020 2.408676 1.338698 9 H 4.471931 4.719762 3.989268 2.632656 2.057961 10 H 3.988868 4.719644 4.472117 3.335702 2.057924 11 H 3.850552 3.345826 2.121911 1.084414 2.187725 12 H 3.325378 2.083523 1.083388 2.157045 3.422118 13 H 2.056000 1.014311 2.055837 3.281218 3.785659 14 H 1.083394 2.083476 3.325321 3.847379 3.421918 6 7 8 9 10 6 C 0.000000 7 H 1.084414 0.000000 8 N 2.408644 2.681823 0.000000 9 H 3.335688 3.691230 1.011334 0.000000 10 H 2.632606 2.476325 1.011322 1.722095 0.000000 11 H 3.431943 4.351133 2.682000 2.476538 3.691393 12 H 3.847274 4.930617 4.557784 4.744589 5.448255 13 H 3.281000 4.168662 5.124353 5.720044 5.719926 14 H 2.156731 2.487141 4.557479 5.448035 4.744124 11 12 13 14 11 H 0.000000 12 H 2.487571 0.000000 13 H 4.168897 2.341666 0.000000 14 H 4.930726 4.165486 2.341783 0.000000 Stoichiometry C5H7N2(1+) Framework group C1[X(C5H7N2)] Deg. of freedom 36 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 6 0 -1.123838 -1.186472 0.000001 2 7 0 -1.788709 -0.000094 -0.001559 3 6 0 -1.124137 1.186412 -0.000058 4 6 0 0.243555 1.218404 0.001665 5 6 0 0.982638 0.000027 0.000642 6 6 0 0.243471 -1.218228 0.001810 7 1 0 0.753031 -2.175462 0.003897 8 7 0 2.321334 -0.000015 -0.001782 9 1 0 2.851836 0.861009 -0.002585 10 1 0 2.851736 -0.861086 -0.002302 11 1 0 0.753058 2.175671 0.003269 12 1 0 -1.732773 2.082677 0.000555 13 1 0 -2.803019 -0.000100 -0.002886 14 1 0 -1.732379 -2.082808 -0.000925 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6666410 2.5905506 1.7778128 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.3941256334 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 6.98D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/379204/Gau-13987.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000127 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=26496790. 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. SCF Done: E(RB3LYP) = -304.037070763 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0100 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 6 -0.000135539 0.000049769 0.000082694 2 7 0.000147580 -0.000042983 -0.000058246 3 6 0.000170224 -0.000122268 -0.000101295 4 6 -0.000193148 0.000068315 -0.000058762 5 6 0.000012996 0.000028134 0.000089279 6 6 0.000202424 -0.000015979 -0.000061988 7 1 -0.000042170 0.000064569 0.000001388 8 7 -0.000051264 -0.000068591 0.000036733 9 1 -0.000064492 0.000000742 0.000004144 10 1 -0.000022247 0.000001815 0.000046949 11 1 -0.000028878 0.000036939 0.000041667 12 1 0.000029015 0.000032530 -0.000008918 13 1 -0.000037445 0.000011210 0.000007017 14 1 0.000012944 -0.000044202 -0.000020662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202424 RMS 0.000075573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275240 RMS 0.000054552 Search for a local minimum. Step number 10 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -8.00D-06 DEPred=-7.29D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 1.5107D+00 7.0925D-02 Trust test= 1.10D+00 RLast= 2.36D-02 DXMaxT set to 8.98D-01 ITU= 1 1 1 1 -1 1 0 1 1 0 Eigenvalues --- 0.00840 0.00951 0.01464 0.01583 0.01681 Eigenvalues --- 0.01952 0.02129 0.02483 0.02560 0.02804 Eigenvalues --- 0.03095 0.15392 0.15876 0.15996 0.16003 Eigenvalues --- 0.16013 0.16040 0.16283 0.21950 0.22072 Eigenvalues --- 0.23381 0.24989 0.30151 0.30694 0.33194 Eigenvalues --- 0.33346 0.33383 0.34686 0.37500 0.41095 Eigenvalues --- 0.44391 0.44419 0.50530 0.51582 0.54570 Eigenvalues --- 0.57853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-4.19681526D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16422 -0.14169 -0.02254 Iteration 1 RMS(Cart)= 0.00132724 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56999 -0.00004 -0.00018 0.00018 0.00000 2.56999 R2 2.58454 0.00005 0.00013 0.00005 0.00018 2.58472 R3 2.04732 -0.00001 -0.00002 0.00000 -0.00003 2.04729 R4 2.56993 -0.00003 -0.00016 0.00025 0.00010 2.57002 R5 1.91677 0.00004 -0.00011 0.00020 0.00009 1.91686 R6 2.58527 -0.00028 0.00005 -0.00084 -0.00080 2.58448 R7 2.04731 -0.00001 -0.00004 0.00002 -0.00002 2.04729 R8 2.69290 -0.00013 -0.00014 -0.00029 -0.00043 2.69247 R9 2.04925 -0.00001 -0.00002 0.00000 -0.00002 2.04922 R10 2.69279 -0.00008 -0.00008 -0.00018 -0.00026 2.69253 R11 2.52977 -0.00015 0.00004 -0.00036 -0.00032 2.52945 R12 2.04924 0.00000 -0.00006 0.00004 -0.00002 2.04922 R13 1.91114 -0.00006 -0.00001 -0.00015 -0.00016 1.91099 R14 1.91112 -0.00005 -0.00002 -0.00011 -0.00013 1.91099 A1 2.10483 -0.00007 0.00002 -0.00026 -0.00024 2.10459 A2 2.03434 0.00006 0.00001 0.00036 0.00037 2.03471 A3 2.14401 0.00000 -0.00003 -0.00010 -0.00013 2.14388 A4 2.12021 0.00003 -0.00001 0.00013 0.00012 2.12034 A5 2.08160 -0.00003 -0.00008 -0.00016 -0.00025 2.08135 A6 2.08137 0.00000 0.00009 0.00003 0.00012 2.08150 A7 2.10475 0.00000 0.00002 -0.00010 -0.00008 2.10467 A8 2.03448 0.00003 0.00000 0.00030 0.00030 2.03478 A9 2.14395 -0.00003 -0.00003 -0.00019 -0.00022 2.14373 A10 2.09267 0.00004 0.00001 0.00012 0.00013 2.09281 A11 2.08330 -0.00007 -0.00010 -0.00044 -0.00053 2.08276 A12 2.10721 0.00004 0.00009 0.00031 0.00040 2.10762 A13 2.05096 0.00005 -0.00001 0.00024 0.00023 2.05119 A14 2.11609 -0.00002 -0.00004 -0.00007 -0.00011 2.11599 A15 2.11613 -0.00003 0.00005 -0.00017 -0.00012 2.11601 A16 2.09294 -0.00005 -0.00003 -0.00013 -0.00016 2.09278 A17 2.08319 -0.00002 -0.00007 -0.00027 -0.00033 2.08286 A18 2.10706 0.00008 0.00010 0.00040 0.00049 2.10755 A19 2.12296 -0.00002 0.00001 -0.00018 -0.00017 2.12279 A20 2.12291 -0.00001 -0.00003 -0.00009 -0.00012 2.12279 A21 2.03731 0.00003 0.00002 0.00027 0.00029 2.03760 D1 -0.00114 0.00001 0.00003 0.00085 0.00088 -0.00026 D2 -3.14159 0.00000 0.00013 -0.00069 -0.00056 3.14103 D3 3.14113 0.00000 0.00055 -0.00029 0.00026 3.14139 D4 0.00067 -0.00002 0.00065 -0.00183 -0.00118 -0.00051 D5 -0.00116 0.00001 0.00060 0.00026 0.00086 -0.00030 D6 3.14068 0.00001 0.00047 -0.00006 0.00041 3.14109 D7 3.13972 0.00003 0.00005 0.00147 0.00152 3.14124 D8 -0.00163 0.00002 -0.00008 0.00115 0.00107 -0.00056 D9 0.00121 -0.00001 -0.00052 -0.00062 -0.00115 0.00006 D10 -3.13949 -0.00003 -0.00097 -0.00111 -0.00208 -3.14157 D11 -3.14152 0.00000 -0.00062 0.00091 0.00030 -3.14123 D12 0.00096 -0.00001 -0.00107 0.00043 -0.00064 0.00032 D13 0.00102 -0.00002 0.00036 -0.00069 -0.00034 0.00068 D14 -3.14114 0.00000 0.00002 0.00011 0.00013 -3.14101 D15 -3.14153 0.00000 0.00083 -0.00017 0.00066 -3.14087 D16 -0.00050 0.00002 0.00050 0.00063 0.00113 0.00063 D17 -0.00316 0.00004 0.00026 0.00171 0.00198 -0.00119 D18 3.13805 0.00005 0.00000 0.00239 0.00239 3.14043 D19 3.13900 0.00003 0.00060 0.00090 0.00150 3.14050 D20 -0.00297 0.00004 0.00033 0.00158 0.00191 -0.00106 D21 0.00324 -0.00004 -0.00074 -0.00150 -0.00223 0.00100 D22 -3.13860 -0.00003 -0.00060 -0.00118 -0.00178 -3.14038 D23 -3.13797 -0.00005 -0.00047 -0.00218 -0.00264 -3.14062 D24 0.00337 -0.00004 -0.00033 -0.00186 -0.00219 0.00118 D25 0.00044 0.00000 0.00062 -0.00053 0.00009 0.00053 D26 3.14134 -0.00001 -0.00017 -0.00007 -0.00024 3.14110 D27 -3.14155 0.00001 0.00035 0.00017 0.00051 -3.14103 D28 -0.00065 0.00000 -0.00045 0.00063 0.00018 -0.00047 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.005385 0.001800 NO RMS Displacement 0.001327 0.001200 NO Predicted change in Energy=-7.314817D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003460 -0.054114 0.073648 2 7 0 0.141025 0.050866 1.421853 3 6 0 1.363520 -0.023207 2.013134 4 6 0 2.490623 -0.206884 1.260565 5 6 0 2.388228 -0.321376 -0.155926 6 6 0 1.087209 -0.238411 -0.730894 7 1 0 0.948673 -0.319959 -1.803315 8 7 0 3.473892 -0.500257 -0.918153 9 1 0 4.399911 -0.560445 -0.516293 10 1 0 3.407999 -0.582679 -1.923885 11 1 0 3.454976 -0.263536 1.753252 12 1 0 1.386633 0.070387 3.092215 13 1 0 -0.681575 0.187760 1.999358 14 1 0 -1.013222 0.015955 -0.312593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.359982 0.000000 3 C 2.373014 1.359998 0.000000 4 C 2.766326 2.369190 1.367647 0.000000 5 C 2.417499 2.770898 2.417385 1.424795 0.000000 6 C 1.367776 2.369233 2.766288 2.436488 1.424823 7 H 2.121373 3.345372 3.850382 3.431874 2.187741 8 N 3.643444 4.109425 3.643307 2.408257 1.338527 9 H 4.471474 4.718922 3.988270 2.632036 2.057641 10 H 3.988429 4.718947 4.471355 3.335194 2.057641 11 H 3.850416 3.345287 2.121198 1.084401 2.187752 12 H 3.325598 2.083754 1.083379 2.156529 3.421563 13 H 2.055894 1.014358 2.055994 3.280915 3.785256 14 H 1.083380 2.083700 3.325574 3.847261 3.421725 6 7 8 9 10 6 C 0.000000 7 H 1.084403 0.000000 8 N 2.408295 2.681930 0.000000 9 H 3.335229 3.691247 1.011250 0.000000 10 H 2.632074 2.476255 1.011252 1.722120 0.000000 11 H 3.431899 4.351311 2.681940 2.476267 3.691259 12 H 3.847229 4.930557 4.556900 4.743325 5.447355 13 H 3.280929 4.168430 5.123782 5.719250 5.719267 14 H 2.156731 2.486790 4.557123 5.447545 4.743608 11 12 13 14 11 H 0.000000 12 H 2.486437 0.000000 13 H 4.168368 2.342135 0.000000 14 H 4.930581 4.165932 2.341928 0.000000 Stoichiometry C5H7N2(1+) Framework group C1[X(C5H7N2)] Deg. of freedom 36 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 6 0 -1.123890 -1.186489 0.000037 2 7 0 -1.788461 0.000060 -0.000357 3 6 0 -1.123708 1.186525 -0.000055 4 6 0 0.243572 1.218217 0.000586 5 6 0 0.982437 -0.000027 0.000104 6 6 0 0.243517 -1.218271 0.000453 7 1 0 0.752737 -2.175676 0.001241 8 7 0 2.320964 -0.000036 -0.000619 9 1 0 2.851257 0.861019 -0.000390 10 1 0 2.851244 -0.861101 -0.000537 11 1 0 0.752763 2.175635 0.001367 12 1 0 -1.731949 2.083047 -0.000390 13 1 0 -2.802818 0.000060 -0.001158 14 1 0 -1.732320 -2.082884 -0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6665165 2.5913803 1.7781890 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.4174338375 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 6.98D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/379204/Gau-13987.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000028 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=26496790. 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. SCF Done: E(RB3LYP) = -304.037071500 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0100 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 6 0.000018014 -0.000000971 0.000063647 2 7 0.000016419 0.000027870 -0.000019356 3 6 -0.000150546 0.000006162 0.000044892 4 6 0.000087119 0.000004869 -0.000025603 5 6 -0.000007530 -0.000022881 -0.000019286 6 6 -0.000014277 -0.000005176 -0.000005292 7 1 0.000003231 0.000025783 -0.000006986 8 7 0.000030722 -0.000033892 -0.000027250 9 1 0.000017319 0.000001785 0.000000657 10 1 0.000005985 0.000000604 -0.000014862 11 1 0.000014316 0.000023349 -0.000009633 12 1 -0.000026420 -0.000012234 0.000001716 13 1 0.000007522 -0.000008615 0.000008313 14 1 -0.000001874 -0.000006653 0.000009042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150546 RMS 0.000033144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143733 RMS 0.000026884 Search for a local minimum. Step number 11 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -7.37D-07 DEPred=-7.31D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.30D-03 DXMaxT set to 8.98D-01 ITU= 0 1 1 1 1 -1 1 0 1 1 0 Eigenvalues --- 0.00833 0.00921 0.01392 0.01517 0.01593 Eigenvalues --- 0.01952 0.01961 0.02379 0.02569 0.02816 Eigenvalues --- 0.03063 0.15774 0.15857 0.15998 0.16006 Eigenvalues --- 0.16042 0.16090 0.16303 0.21977 0.22138 Eigenvalues --- 0.23472 0.25007 0.30570 0.33138 0.33311 Eigenvalues --- 0.33352 0.34124 0.34703 0.37563 0.42078 Eigenvalues --- 0.44421 0.44648 0.51266 0.54130 0.55437 Eigenvalues --- 0.58009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-8.57050830D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92016 0.19146 -0.07857 -0.03305 Iteration 1 RMS(Cart)= 0.00053613 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56999 -0.00005 -0.00005 -0.00011 -0.00016 2.56983 R2 2.58472 0.00003 0.00006 0.00003 0.00009 2.58482 R3 2.04729 0.00000 0.00000 -0.00001 -0.00001 2.04728 R4 2.57002 -0.00007 -0.00011 -0.00008 -0.00019 2.56983 R5 1.91686 0.00000 -0.00007 0.00006 -0.00001 1.91685 R6 2.58448 0.00014 0.00016 0.00020 0.00036 2.58484 R7 2.04729 0.00000 -0.00002 0.00002 -0.00001 2.04728 R8 2.69247 0.00005 -0.00016 0.00018 0.00002 2.69249 R9 2.04922 0.00001 0.00000 0.00001 0.00001 2.04923 R10 2.69253 0.00002 -0.00013 0.00013 0.00000 2.69253 R11 2.52945 0.00007 0.00017 -0.00009 0.00008 2.52953 R12 2.04922 0.00000 -0.00003 0.00003 0.00000 2.04923 R13 1.91099 0.00002 0.00003 -0.00003 0.00000 1.91099 R14 1.91099 0.00001 0.00002 -0.00002 0.00000 1.91099 A1 2.10459 0.00004 0.00006 0.00004 0.00009 2.10468 A2 2.03471 -0.00003 -0.00003 -0.00003 -0.00005 2.03466 A3 2.14388 -0.00001 -0.00003 -0.00001 -0.00004 2.14384 A4 2.12034 0.00000 -0.00009 0.00008 -0.00001 2.12033 A5 2.08135 0.00001 -0.00001 0.00004 0.00003 2.08138 A6 2.08150 -0.00001 0.00010 -0.00011 -0.00002 2.08148 A7 2.10467 0.00000 0.00001 -0.00002 -0.00001 2.10466 A8 2.03478 -0.00003 0.00001 -0.00011 -0.00010 2.03468 A9 2.14373 0.00002 -0.00002 0.00014 0.00011 2.14385 A10 2.09281 -0.00001 0.00004 -0.00003 0.00001 2.09281 A11 2.08276 0.00002 -0.00007 0.00005 -0.00002 2.08275 A12 2.10762 -0.00001 0.00003 -0.00002 0.00001 2.10762 A13 2.05119 -0.00004 -0.00003 -0.00006 -0.00010 2.05109 A14 2.11599 0.00002 -0.00002 0.00007 0.00006 2.11604 A15 2.11601 0.00002 0.00005 -0.00001 0.00004 2.11605 A16 2.09278 0.00001 0.00002 0.00000 0.00002 2.09279 A17 2.08286 0.00000 -0.00002 -0.00006 -0.00008 2.08278 A18 2.10755 -0.00001 0.00000 0.00006 0.00006 2.10761 A19 2.12279 0.00000 0.00002 -0.00002 -0.00001 2.12279 A20 2.12279 0.00000 -0.00002 0.00002 0.00000 2.12279 A21 2.03760 -0.00001 0.00000 0.00000 0.00000 2.03761 D1 -0.00026 0.00000 0.00010 0.00030 0.00041 0.00015 D2 3.14103 0.00001 0.00007 0.00070 0.00077 -3.14138 D3 3.14139 0.00000 0.00029 -0.00012 0.00017 3.14156 D4 -0.00051 0.00000 0.00025 0.00028 0.00053 0.00002 D5 -0.00030 0.00000 0.00015 -0.00006 0.00009 -0.00021 D6 3.14109 0.00001 0.00017 0.00006 0.00023 3.14132 D7 3.14124 0.00001 -0.00004 0.00039 0.00035 3.14159 D8 -0.00056 0.00001 -0.00002 0.00050 0.00048 -0.00008 D9 0.00006 0.00000 -0.00016 0.00004 -0.00012 -0.00006 D10 -3.14157 0.00000 -0.00016 -0.00013 -0.00029 3.14132 D11 -3.14123 0.00000 -0.00013 -0.00036 -0.00049 3.14147 D12 0.00032 0.00000 -0.00013 -0.00053 -0.00066 -0.00033 D13 0.00068 -0.00001 -0.00004 -0.00061 -0.00065 0.00003 D14 -3.14101 -0.00001 -0.00016 -0.00033 -0.00049 -3.14150 D15 -3.14087 -0.00001 -0.00004 -0.00043 -0.00047 -3.14134 D16 0.00063 -0.00001 -0.00016 -0.00015 -0.00031 0.00032 D17 -0.00119 0.00002 0.00028 0.00082 0.00111 -0.00008 D18 3.14043 0.00001 0.00003 0.00093 0.00096 3.14139 D19 3.14050 0.00001 0.00040 0.00054 0.00094 3.14144 D20 -0.00106 0.00001 0.00015 0.00065 0.00080 -0.00027 D21 0.00100 -0.00001 -0.00034 -0.00049 -0.00083 0.00017 D22 -3.14038 -0.00002 -0.00036 -0.00061 -0.00097 -3.14135 D23 -3.14062 -0.00001 -0.00008 -0.00060 -0.00069 -3.14131 D24 0.00118 -0.00001 -0.00010 -0.00072 -0.00082 0.00036 D25 0.00053 0.00000 0.00059 -0.00081 -0.00022 0.00031 D26 3.14110 0.00000 -0.00022 0.00060 0.00038 3.14148 D27 -3.14103 0.00000 0.00033 -0.00069 -0.00037 -3.14140 D28 -0.00047 0.00000 -0.00048 0.00071 0.00023 -0.00023 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002115 0.001800 NO RMS Displacement 0.000536 0.001200 YES Predicted change in Energy=-1.286865D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003396 -0.053929 0.073743 2 7 0 0.140974 0.050637 1.421904 3 6 0 1.363380 -0.023202 2.013168 4 6 0 2.490712 -0.206396 1.260479 5 6 0 2.388313 -0.321389 -0.155980 6 6 0 1.087293 -0.238050 -0.730896 7 1 0 0.948680 -0.319037 -1.803351 8 7 0 3.473929 -0.500888 -0.918201 9 1 0 4.399962 -0.561026 -0.516360 10 1 0 3.408014 -0.583335 -1.923930 11 1 0 3.455115 -0.262417 1.753154 12 1 0 1.386333 0.070323 3.092256 13 1 0 -0.681717 0.186725 1.999462 14 1 0 -1.013160 0.016086 -0.312483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.359895 0.000000 3 C 2.372844 1.359897 0.000000 4 C 2.766255 2.369260 1.367838 0.000000 5 C 2.417557 2.771038 2.417562 1.424804 0.000000 6 C 1.367826 2.369263 2.766274 2.436424 1.424825 7 H 2.121370 3.345343 3.850365 3.431852 2.187780 8 N 3.643558 4.109606 3.643560 2.408337 1.338567 9 H 4.471569 4.719107 3.988559 2.632139 2.057676 10 H 3.988570 4.719119 4.471580 3.335265 2.057682 11 H 3.850349 3.345334 2.121365 1.084407 2.187769 12 H 3.325388 2.083598 1.083376 2.156764 3.421759 13 H 2.055827 1.014354 2.055888 3.280998 3.785392 14 H 1.083373 2.083584 3.325378 3.847185 3.421755 6 7 8 9 10 6 C 0.000000 7 H 1.084404 0.000000 8 N 2.408360 2.682060 0.000000 9 H 3.335283 3.691376 1.011252 0.000000 10 H 2.632166 2.476432 1.011254 1.722125 0.000000 11 H 3.431862 4.351339 2.682044 2.476408 3.691362 12 H 3.847208 4.930528 4.557203 4.743698 5.447622 13 H 3.280958 4.168377 5.123959 5.719436 5.719431 14 H 2.156747 2.486727 4.557206 5.447616 4.743717 11 12 13 14 11 H 0.000000 12 H 2.486719 0.000000 13 H 4.168426 2.341918 0.000000 14 H 4.930508 4.165664 2.341807 0.000000 Stoichiometry C5H7N2(1+) Framework group C1[X(C5H7N2)] Deg. of freedom 36 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 6 0 -1.123896 -1.186414 -0.000077 2 7 0 -1.788514 0.000008 -0.000026 3 6 0 -1.123891 1.186430 0.000011 4 6 0 0.243577 1.218203 0.000066 5 6 0 0.982525 -0.000002 0.000052 6 6 0 0.243560 -1.218221 0.000083 7 1 0 0.752690 -2.175676 0.000299 8 7 0 2.321092 -0.000001 -0.000122 9 1 0 2.851374 0.861062 0.000020 10 1 0 2.851382 -0.861063 -0.000036 11 1 0 0.752703 2.175663 0.000183 12 1 0 -1.732282 2.082847 -0.000213 13 1 0 -2.802867 -0.000042 0.000040 14 1 0 -1.732302 -2.082817 -0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6670059 2.5910998 1.7781049 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.4140830909 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 6.98D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/379204/Gau-13987.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000014 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=26496790. 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. SCF Done: E(RB3LYP) = -304.037071616 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0100 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 6 0.000021563 -0.000031253 -0.000039711 2 7 -0.000015784 0.000012357 0.000006928 3 6 0.000047766 0.000004059 -0.000015148 4 6 -0.000035907 0.000003568 0.000063411 5 6 0.000000115 0.000006346 -0.000013309 6 6 -0.000047442 0.000007292 0.000016687 7 1 0.000006342 0.000008960 -0.000005288 8 7 0.000004466 -0.000012678 -0.000005757 9 1 0.000014289 -0.000000028 0.000000737 10 1 0.000003810 -0.000000458 -0.000011502 11 1 0.000005566 0.000005933 -0.000006467 12 1 -0.000002329 -0.000012301 0.000002771 13 1 0.000001407 0.000007144 0.000007562 14 1 -0.000003863 0.000001059 -0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063411 RMS 0.000019044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036339 RMS 0.000010368 Search for a local minimum. Step number 12 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -1.16D-07 DEPred=-1.29D-07 R= 9.00D-01 Trust test= 9.00D-01 RLast= 3.22D-03 DXMaxT set to 8.98D-01 ITU= 0 0 1 1 1 1 -1 1 0 1 1 0 Eigenvalues --- 0.00804 0.01035 0.01206 0.01588 0.01595 Eigenvalues --- 0.01864 0.01955 0.02359 0.02564 0.02816 Eigenvalues --- 0.03045 0.15853 0.15989 0.16004 0.16015 Eigenvalues --- 0.16059 0.16136 0.16322 0.22008 0.22154 Eigenvalues --- 0.23475 0.25004 0.30708 0.33184 0.33338 Eigenvalues --- 0.33391 0.34685 0.37216 0.40249 0.44293 Eigenvalues --- 0.44448 0.44649 0.52313 0.53866 0.55033 Eigenvalues --- 0.59203 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.20634652D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97380 0.05056 -0.03428 0.01169 -0.00177 Iteration 1 RMS(Cart)= 0.00012049 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56983 0.00003 0.00003 0.00001 0.00004 2.56987 R2 2.58482 -0.00003 -0.00001 -0.00003 -0.00004 2.58478 R3 2.04728 0.00000 0.00000 0.00001 0.00001 2.04729 R4 2.56983 0.00002 0.00002 0.00000 0.00002 2.56985 R5 1.91685 0.00000 0.00001 0.00000 0.00001 1.91686 R6 2.58484 -0.00004 -0.00002 -0.00007 -0.00009 2.58475 R7 2.04728 0.00000 0.00000 0.00000 0.00000 2.04729 R8 2.69249 0.00003 -0.00002 0.00006 0.00004 2.69253 R9 2.04923 0.00000 0.00000 0.00001 0.00001 2.04924 R10 2.69253 0.00002 -0.00002 0.00003 0.00002 2.69254 R11 2.52953 0.00003 0.00001 0.00005 0.00005 2.52958 R12 2.04923 0.00000 0.00000 0.00001 0.00001 2.04924 R13 1.91099 0.00001 0.00000 0.00003 0.00003 1.91102 R14 1.91099 0.00001 0.00000 0.00002 0.00002 1.91102 A1 2.10468 0.00000 0.00000 0.00000 0.00000 2.10468 A2 2.03466 0.00000 0.00001 -0.00001 0.00000 2.03466 A3 2.14384 0.00000 0.00000 0.00000 0.00000 2.14384 A4 2.12033 0.00000 -0.00001 0.00000 -0.00001 2.12032 A5 2.08138 0.00001 0.00000 0.00004 0.00005 2.08142 A6 2.08148 -0.00001 0.00001 -0.00004 -0.00003 2.08144 A7 2.10466 0.00000 -0.00001 0.00001 0.00001 2.10467 A8 2.03468 0.00000 0.00002 -0.00003 -0.00002 2.03466 A9 2.14385 0.00000 -0.00001 0.00002 0.00001 2.14386 A10 2.09281 0.00000 0.00001 0.00001 0.00002 2.09283 A11 2.08275 0.00001 -0.00002 0.00005 0.00003 2.08278 A12 2.10762 -0.00001 0.00001 -0.00005 -0.00005 2.10757 A13 2.05109 0.00000 0.00001 -0.00003 -0.00002 2.05107 A14 2.11604 0.00000 0.00000 0.00002 0.00002 2.11606 A15 2.11605 0.00000 -0.00001 0.00001 0.00000 2.11605 A16 2.09279 0.00000 0.00000 0.00001 0.00001 2.09280 A17 2.08278 0.00001 0.00000 0.00003 0.00002 2.08280 A18 2.10761 -0.00001 0.00000 -0.00003 -0.00003 2.10758 A19 2.12279 0.00000 0.00000 0.00002 0.00001 2.12280 A20 2.12279 0.00000 0.00000 0.00001 0.00001 2.12280 A21 2.03761 -0.00001 0.00001 -0.00003 -0.00002 2.03759 D1 0.00015 -0.00001 0.00004 -0.00029 -0.00025 -0.00010 D2 -3.14138 0.00000 -0.00005 -0.00026 -0.00032 3.14149 D3 3.14156 0.00000 -0.00004 0.00013 0.00009 -3.14154 D4 0.00002 0.00000 -0.00013 0.00015 0.00002 0.00005 D5 -0.00021 0.00001 -0.00005 0.00037 0.00032 0.00012 D6 3.14132 0.00001 -0.00004 0.00039 0.00035 -3.14152 D7 3.14159 0.00000 0.00003 -0.00007 -0.00004 3.14155 D8 -0.00008 0.00000 0.00004 -0.00005 -0.00001 -0.00009 D9 -0.00006 0.00000 0.00003 0.00004 0.00007 0.00001 D10 3.14132 0.00001 0.00007 0.00026 0.00033 -3.14153 D11 3.14147 0.00000 0.00011 0.00002 0.00014 -3.14158 D12 -0.00033 0.00001 0.00016 0.00024 0.00040 0.00007 D13 0.00003 0.00000 -0.00007 0.00010 0.00003 0.00006 D14 -3.14150 0.00000 -0.00001 -0.00010 -0.00011 3.14157 D15 -3.14134 0.00000 -0.00012 -0.00013 -0.00025 -3.14159 D16 0.00032 -0.00001 -0.00007 -0.00033 -0.00039 -0.00007 D17 -0.00008 0.00000 0.00005 -0.00001 0.00004 -0.00004 D18 3.14139 0.00000 0.00007 0.00010 0.00018 3.14157 D19 3.14144 0.00000 0.00000 0.00019 0.00019 -3.14155 D20 -0.00027 0.00000 0.00002 0.00030 0.00032 0.00006 D21 0.00017 0.00000 0.00001 -0.00023 -0.00022 -0.00005 D22 -3.14135 0.00000 0.00000 -0.00025 -0.00025 3.14159 D23 -3.14131 0.00000 -0.00001 -0.00034 -0.00035 3.14153 D24 0.00036 -0.00001 -0.00002 -0.00036 -0.00038 -0.00002 D25 0.00031 0.00000 0.00000 -0.00024 -0.00024 0.00008 D26 3.14148 0.00000 -0.00003 0.00011 0.00009 3.14157 D27 -3.14140 0.00000 0.00003 -0.00013 -0.00010 -3.14150 D28 -0.00023 0.00000 0.00000 0.00023 0.00022 -0.00001 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000517 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.786696D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3678 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3599 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0144 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3678 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0834 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4248 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0844 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4248 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3386 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0113 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0113 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5894 -DE/DX = 0.0 ! ! A2 A(2,1,14) 116.5775 -DE/DX = 0.0 ! ! A3 A(6,1,14) 122.8331 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4859 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.2541 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.26 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5882 -DE/DX = 0.0 ! ! A8 A(2,3,12) 116.5784 -DE/DX = 0.0 ! ! A9 A(4,3,12) 122.8334 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9095 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.3326 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7579 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.5188 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.2404 -DE/DX = 0.0 ! ! A15 A(6,5,8) 121.2408 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9083 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.3344 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.7573 -DE/DX = 0.0 ! ! A19 A(5,8,9) 121.6267 -DE/DX = 0.0 ! ! A20 A(5,8,10) 121.6271 -DE/DX = 0.0 ! ! A21 A(9,8,10) 116.7462 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0086 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0121 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -180.0021 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0118 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -180.0158 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 179.9996 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) -0.0044 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0034 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -180.0156 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -180.0069 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) -0.0191 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0016 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0054 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -179.9855 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0183 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0047 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 179.9886 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) -180.0085 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) -0.0152 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0098 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0138 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0164 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0205 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 0.0179 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 179.9935 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -179.989 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) -0.0134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003396 -0.053929 0.073743 2 7 0 0.140974 0.050637 1.421904 3 6 0 1.363380 -0.023202 2.013168 4 6 0 2.490712 -0.206396 1.260479 5 6 0 2.388313 -0.321389 -0.155980 6 6 0 1.087293 -0.238050 -0.730896 7 1 0 0.948680 -0.319037 -1.803351 8 7 0 3.473929 -0.500888 -0.918201 9 1 0 4.399962 -0.561026 -0.516360 10 1 0 3.408014 -0.583335 -1.923930 11 1 0 3.455115 -0.262417 1.753154 12 1 0 1.386333 0.070323 3.092256 13 1 0 -0.681717 0.186725 1.999462 14 1 0 -1.013160 0.016086 -0.312483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.359895 0.000000 3 C 2.372844 1.359897 0.000000 4 C 2.766255 2.369260 1.367838 0.000000 5 C 2.417557 2.771038 2.417562 1.424804 0.000000 6 C 1.367826 2.369263 2.766274 2.436424 1.424825 7 H 2.121370 3.345343 3.850365 3.431852 2.187780 8 N 3.643558 4.109606 3.643560 2.408337 1.338567 9 H 4.471569 4.719107 3.988559 2.632139 2.057676 10 H 3.988570 4.719119 4.471580 3.335265 2.057682 11 H 3.850349 3.345334 2.121365 1.084407 2.187769 12 H 3.325388 2.083598 1.083376 2.156764 3.421759 13 H 2.055827 1.014354 2.055888 3.280998 3.785392 14 H 1.083373 2.083584 3.325378 3.847185 3.421755 6 7 8 9 10 6 C 0.000000 7 H 1.084404 0.000000 8 N 2.408360 2.682060 0.000000 9 H 3.335283 3.691376 1.011252 0.000000 10 H 2.632166 2.476432 1.011254 1.722125 0.000000 11 H 3.431862 4.351339 2.682044 2.476408 3.691362 12 H 3.847208 4.930528 4.557203 4.743698 5.447622 13 H 3.280958 4.168377 5.123959 5.719436 5.719431 14 H 2.156747 2.486727 4.557206 5.447616 4.743717 11 12 13 14 11 H 0.000000 12 H 2.486719 0.000000 13 H 4.168426 2.341918 0.000000 14 H 4.930508 4.165664 2.341807 0.000000 Stoichiometry C5H7N2(1+) Framework group C1[X(C5H7N2)] Deg. of freedom 36 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 6 0 -1.123896 -1.186414 -0.000077 2 7 0 -1.788514 0.000008 -0.000026 3 6 0 -1.123891 1.186430 0.000011 4 6 0 0.243577 1.218203 0.000066 5 6 0 0.982525 -0.000002 0.000052 6 6 0 0.243560 -1.218221 0.000083 7 1 0 0.752690 -2.175676 0.000299 8 7 0 2.321092 -0.000001 -0.000122 9 1 0 2.851374 0.861062 0.000020 10 1 0 2.851382 -0.861063 -0.000036 11 1 0 0.752703 2.175663 0.000183 12 1 0 -1.732282 2.082847 -0.000213 13 1 0 -2.802867 -0.000042 0.000040 14 1 0 -1.732302 -2.082817 -0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6670059 2.5910998 1.7781049 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.59541 -14.54272 -10.44619 -10.43150 -10.43149 Alpha occ. eigenvalues -- -10.38215 -10.38215 -1.17969 -1.12078 -0.98089 Alpha occ. eigenvalues -- -0.96842 -0.84167 -0.83620 -0.76581 -0.73019 Alpha occ. eigenvalues -- -0.71869 -0.65470 -0.65016 -0.62634 -0.61392 Alpha occ. eigenvalues -- -0.59350 -0.55493 -0.54827 -0.45876 -0.41613 Alpha virt. eigenvalues -- -0.21193 -0.19471 -0.10648 -0.07952 -0.05107 Alpha virt. eigenvalues -- -0.04285 -0.03873 -0.00604 -0.00118 0.01797 Alpha virt. eigenvalues -- 0.04892 0.10386 0.12945 0.14082 0.17323 Alpha virt. eigenvalues -- 0.27448 0.27529 0.32366 0.33017 0.36324 Alpha virt. eigenvalues -- 0.37670 0.39455 0.40410 0.41201 0.41342 Alpha virt. eigenvalues -- 0.43215 0.47215 0.47419 0.51048 0.52232 Alpha virt. eigenvalues -- 0.57711 0.63152 0.64916 0.64978 0.66157 Alpha virt. eigenvalues -- 0.68114 0.70128 0.71770 0.72475 0.73571 Alpha virt. eigenvalues -- 0.81515 0.85097 0.85967 0.93011 0.95947 Alpha virt. eigenvalues -- 1.00595 1.03598 1.03879 1.13365 1.21127 Alpha virt. eigenvalues -- 1.24022 1.24950 1.25318 1.28127 1.30135 Alpha virt. eigenvalues -- 1.31607 1.41912 1.47102 1.51940 1.59115 Alpha virt. eigenvalues -- 1.59680 1.72917 1.74984 1.75740 1.81110 Alpha virt. eigenvalues -- 1.85836 1.87016 1.95291 1.96176 1.98470 Alpha virt. eigenvalues -- 2.05370 2.06767 2.09164 2.12288 2.18932 Alpha virt. eigenvalues -- 2.28404 2.31674 2.41663 2.42276 2.46985 Alpha virt. eigenvalues -- 2.49008 2.53201 2.56782 2.64664 2.65512 Alpha virt. eigenvalues -- 2.92813 3.21646 3.64931 3.82461 3.91526 Alpha virt. eigenvalues -- 3.92092 4.07577 4.11349 4.43602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.713482 0.351673 -0.043348 -0.033331 -0.008680 0.581042 2 N 0.351673 6.697485 0.351670 -0.020136 -0.040957 -0.020135 3 C -0.043348 0.351670 4.713475 0.581035 -0.008681 -0.033329 4 C -0.033331 -0.020136 0.581035 4.936698 0.487514 -0.036644 5 C -0.008680 -0.040957 -0.008681 0.487514 4.390853 0.487508 6 C 0.581042 -0.020135 -0.033329 -0.036644 0.487508 4.936677 7 H -0.031912 0.003565 0.000082 0.004743 -0.031391 0.362881 8 N 0.004680 0.000275 0.004680 -0.067305 0.357759 -0.067303 9 H -0.000133 0.000003 0.000059 -0.004961 -0.019279 0.004248 10 H 0.000059 0.000003 -0.000133 0.004248 -0.019279 -0.004961 11 H 0.000082 0.003565 -0.031912 0.362880 -0.031391 0.004743 12 H 0.003208 -0.042675 0.369399 -0.024679 0.002367 0.000341 13 H -0.026256 0.324137 -0.026254 0.003390 0.000504 0.003390 14 H 0.369400 -0.042676 0.003208 0.000341 0.002367 -0.024679 7 8 9 10 11 12 1 C -0.031912 0.004680 -0.000133 0.000059 0.000082 0.003208 2 N 0.003565 0.000275 0.000003 0.000003 0.003565 -0.042675 3 C 0.000082 0.004680 0.000059 -0.000133 -0.031912 0.369399 4 C 0.004743 -0.067305 -0.004961 0.004248 0.362880 -0.024679 5 C -0.031391 0.357759 -0.019279 -0.019279 -0.031391 0.002367 6 C 0.362881 -0.067303 0.004248 -0.004961 0.004743 0.000341 7 H 0.491039 -0.006605 -0.000089 0.004161 -0.000102 0.000010 8 N -0.006605 6.921781 0.318272 0.318271 -0.006605 -0.000093 9 H -0.000089 0.318272 0.332347 -0.021062 0.004161 -0.000006 10 H 0.004161 0.318271 -0.021062 0.332346 -0.000089 0.000002 11 H -0.000102 -0.006605 0.004161 -0.000089 0.491040 -0.003285 12 H 0.000010 -0.000093 -0.000006 0.000002 -0.003285 0.460825 13 H -0.000114 0.000008 0.000000 0.000000 -0.000114 -0.004014 14 H -0.003285 -0.000093 0.000002 -0.000006 0.000010 -0.000141 13 14 1 C -0.026256 0.369400 2 N 0.324137 -0.042676 3 C -0.026254 0.003208 4 C 0.003390 0.000341 5 C 0.000504 0.002367 6 C 0.003390 -0.024679 7 H -0.000114 -0.003285 8 N 0.000008 -0.000093 9 H 0.000000 0.000002 10 H 0.000000 -0.000006 11 H -0.000114 0.000010 12 H -0.004014 -0.000141 13 H 0.333512 -0.004015 14 H -0.004015 0.460831 Mulliken charges: 1 1 C 0.120035 2 N -0.565798 3 C 0.120048 4 C -0.193792 5 C 0.430788 6 C -0.193779 7 H 0.207019 8 N -0.777721 9 H 0.386439 10 H 0.386440 11 H 0.207018 12 H 0.238741 13 H 0.395825 14 H 0.238737 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358772 2 N -0.169972 3 C 0.358788 4 C 0.013227 5 C 0.430788 6 C 0.013240 8 N -0.004842 Electronic spatial extent (au): = 656.3143 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4291 Y= 0.0000 Z= 0.0005 Tot= 0.4291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4140 YY= -26.0492 ZZ= -42.5196 XY= 0.0001 XZ= 0.0015 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.9136 YY= 0.2784 ZZ= -16.1920 XY= 0.0001 XZ= 0.0015 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0810 YYY= 0.0004 ZZZ= 0.0001 XYY= 0.1832 XXY= -0.0006 XXZ= 0.0024 XZZ= -0.5150 YZZ= 0.0000 YYZ= 0.0007 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -263.9178 YYYY= -222.8928 ZZZZ= -40.6666 XXXY= 0.0015 XXXZ= 0.0047 YYYX= -0.0010 YYYZ= -0.0034 ZZZX= 0.0011 ZZZY= -0.0004 XXYY= -85.9099 XXZZ= -98.9195 YYZZ= -58.0308 XXYZ= -0.0005 YYXZ= 0.0045 ZZXY= 0.0000 N-N= 2.854140830909D+02 E-N=-1.265812688359D+03 KE= 3.010310542066D+02 B after Tr= -0.012140 0.055297 0.043467 Rot= 0.999882 -0.014077 0.000314 -0.006151 Ang= -1.76 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 N,5,B7,6,A6,1,D5,0 H,8,B8,5,A7,6,D6,0 H,8,B9,5,A8,6,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 H,2,B12,1,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.35989546 B2=1.35989697 B3=1.36783764 B4=1.4248035 B5=1.3678259 B6=1.08440389 B7=1.33856738 B8=1.01125168 B9=1.01125399 B10=1.08440741 B11=1.08337583 B12=1.01435359 B13=1.08337301 A1=121.48587788 A2=120.58815085 A3=119.90946203 A4=120.58943513 A5=119.3344209 A6=121.240756 A7=121.62667765 A8=121.62709286 A9=120.75789045 A10=122.83343914 A11=119.25412355 A12=116.5774987 D1=-0.00344795 D2=0.00162802 D3=0.00864637 D4=179.98418504 D5=-179.98356263 D6=-179.98897675 D7=-0.01343474 D8=179.99148758 D9=-179.98545407 D10=-179.98786251 D11=179.99790647 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C5H7N2(1+)\BESSELMAN\23-May- 2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H7N2(+1) pyrid yl protonated 4-aminopyridine\\1,1\C,-0.0013683923,-0.0456383825,0.069 5265044\N,0.1430018786,0.0589271218,1.4176878249\C,1.3654070654,-0.014 9120275,2.0089518101\C,2.4927396415,-0.1981062088,1.2562626504\C,2.390 3407405,-0.3130985418,-0.1601964045\C,1.0893208478,-0.2297600508,-0.73 51124687\H,0.9507073726,-0.3107465708,-1.8075672611\N,3.4759565945,-0. 4925978856,-0.9224173928\H,4.4019895677,-0.5527357706,-0.5205762092\H, 3.4100414401,-0.5750449701,-1.9281471305\H,3.4571425716,-0.2541263301, 1.7489371513\H,1.3883602806,0.078612693,3.0880391383\H,-0.6796895197,0 .1950149553,1.9952448885\H,-1.0111327957,0.0243762285,-0.3166999735\\V ersion=EM64L-G09RevD.01\State=1-A\HF=-304.0370716\RMSD=8.459e-09\RMSF= 1.904e-05\Dipole=-0.1369232,0.0224639,0.0961347\Quadrupole=7.7245708,- 11.605925,3.8813542,-2.5075884,-5.2580219,1.9552243\PG=C01 [X(C5H7N2)] \\@ The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 30 minutes 8.5 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 08:40:12 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379204/Gau-13987.chk" --------------------------------------------- C5H7N2(+1) pyridyl protonated 4-aminopyridine --------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0033958542,-0.0539285526,0.0737431366 N,0,0.1409744167,0.0506369516,1.421904457 C,0,1.3633796035,-0.0232021977,2.0131684423 C,0,2.4907121796,-0.2063963789,1.2604792826 C,0,2.3883132786,-0.3213887119,-0.1559797723 C,0,1.0872933859,-0.238050221,-0.7308958365 H,0,0.9486799107,-0.319036741,-1.8033506289 N,0,3.4739291326,-0.5008880558,-0.9182007606 H,0,4.3999621058,-0.5610259408,-0.5163595771 H,0,3.4080139782,-0.5833351403,-1.9239304983 H,0,3.4551151097,-0.2624165003,1.7531537835 H,0,1.3863328187,0.0703225228,3.0922557705 H,0,-0.6817169816,0.1867247851,1.9994615207 H,0,-1.0131602576,0.0160860583,-0.3124833414 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3678 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0834 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3599 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0144 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3678 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0834 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4248 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0844 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4248 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.3386 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0844 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0113 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0113 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5894 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 116.5775 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 122.8331 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4859 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 119.2541 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 119.26 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.5882 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 116.5784 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 122.8334 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.9095 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.3326 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7579 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 117.5188 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 121.2404 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 121.2408 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9083 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.3344 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.7573 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 121.6267 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 121.6271 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 116.7462 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0086 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -179.9879 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 179.9979 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) 0.0014 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0118 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.9842 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 179.9996 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) -0.0044 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0034 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 179.9844 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 179.9931 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) -0.0191 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0016 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.9946 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) -179.9855 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0183 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.0047 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 179.9886 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 179.9915 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) -0.0152 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0098 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) -179.9862 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) -179.9836 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0205 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 0.0179 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,10) 179.9935 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) -179.989 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,10) -0.0134 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003396 -0.053929 0.073743 2 7 0 0.140974 0.050637 1.421904 3 6 0 1.363380 -0.023202 2.013168 4 6 0 2.490712 -0.206396 1.260479 5 6 0 2.388313 -0.321389 -0.155980 6 6 0 1.087293 -0.238050 -0.730896 7 1 0 0.948680 -0.319037 -1.803351 8 7 0 3.473929 -0.500888 -0.918201 9 1 0 4.399962 -0.561026 -0.516360 10 1 0 3.408014 -0.583335 -1.923930 11 1 0 3.455115 -0.262417 1.753154 12 1 0 1.386333 0.070323 3.092256 13 1 0 -0.681717 0.186725 1.999462 14 1 0 -1.013160 0.016086 -0.312483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.359895 0.000000 3 C 2.372844 1.359897 0.000000 4 C 2.766255 2.369260 1.367838 0.000000 5 C 2.417557 2.771038 2.417562 1.424804 0.000000 6 C 1.367826 2.369263 2.766274 2.436424 1.424825 7 H 2.121370 3.345343 3.850365 3.431852 2.187780 8 N 3.643558 4.109606 3.643560 2.408337 1.338567 9 H 4.471569 4.719107 3.988559 2.632139 2.057676 10 H 3.988570 4.719119 4.471580 3.335265 2.057682 11 H 3.850349 3.345334 2.121365 1.084407 2.187769 12 H 3.325388 2.083598 1.083376 2.156764 3.421759 13 H 2.055827 1.014354 2.055888 3.280998 3.785392 14 H 1.083373 2.083584 3.325378 3.847185 3.421755 6 7 8 9 10 6 C 0.000000 7 H 1.084404 0.000000 8 N 2.408360 2.682060 0.000000 9 H 3.335283 3.691376 1.011252 0.000000 10 H 2.632166 2.476432 1.011254 1.722125 0.000000 11 H 3.431862 4.351339 2.682044 2.476408 3.691362 12 H 3.847208 4.930528 4.557203 4.743698 5.447622 13 H 3.280958 4.168377 5.123959 5.719436 5.719431 14 H 2.156747 2.486727 4.557206 5.447616 4.743717 11 12 13 14 11 H 0.000000 12 H 2.486719 0.000000 13 H 4.168426 2.341918 0.000000 14 H 4.930508 4.165664 2.341807 0.000000 Stoichiometry C5H7N2(1+) Framework group C1[X(C5H7N2)] Deg. of freedom 36 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 6 0 -1.123896 -1.186414 -0.000077 2 7 0 -1.788514 0.000008 -0.000026 3 6 0 -1.123891 1.186430 0.000011 4 6 0 0.243577 1.218203 0.000066 5 6 0 0.982525 -0.000002 0.000052 6 6 0 0.243560 -1.218221 0.000083 7 1 0 0.752690 -2.175676 0.000299 8 7 0 2.321092 -0.000001 -0.000122 9 1 0 2.851374 0.861062 0.000020 10 1 0 2.851382 -0.861063 -0.000036 11 1 0 0.752703 2.175663 0.000183 12 1 0 -1.732282 2.082847 -0.000213 13 1 0 -2.802867 -0.000042 0.000040 14 1 0 -1.732302 -2.082817 -0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6670059 2.5910998 1.7781049 Standard basis: 6-31G(d) (6D, 7F) There are 119 symmetry adapted cartesian basis functions of A symmetry. There are 119 symmetry adapted basis functions of A symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.4140830909 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 119 RedAO= T EigKep= 6.98D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Initial guess from the checkpoint file: "/scratch/webmo-13362/379204/Gau-13987.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=26496790. 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. SCF Done: E(RB3LYP) = -304.037071616 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 119 NOA= 25 NOB= 25 NVA= 94 NVB= 94 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=26436204. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.22D-15 2.22D-09 XBig12= 1.41D+02 9.68D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.22D-15 2.22D-09 XBig12= 1.61D+01 8.89D-01. 42 vectors produced by pass 2 Test12= 5.22D-15 2.22D-09 XBig12= 1.34D-01 7.50D-02. 42 vectors produced by pass 3 Test12= 5.22D-15 2.22D-09 XBig12= 1.67D-04 2.59D-03. 42 vectors produced by pass 4 Test12= 5.22D-15 2.22D-09 XBig12= 1.27D-07 6.45D-05. 28 vectors produced by pass 5 Test12= 5.22D-15 2.22D-09 XBig12= 8.68D-11 1.28D-06. 3 vectors produced by pass 6 Test12= 5.22D-15 2.22D-09 XBig12= 6.06D-14 3.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 241 with 45 vectors. Isotropic polarizability for W= 0.000000 58.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.59541 -14.54272 -10.44619 -10.43150 -10.43149 Alpha occ. eigenvalues -- -10.38215 -10.38215 -1.17969 -1.12078 -0.98089 Alpha occ. eigenvalues -- -0.96842 -0.84167 -0.83620 -0.76581 -0.73019 Alpha occ. eigenvalues -- -0.71869 -0.65470 -0.65016 -0.62634 -0.61392 Alpha occ. eigenvalues -- -0.59350 -0.55493 -0.54827 -0.45876 -0.41613 Alpha virt. eigenvalues -- -0.21193 -0.19471 -0.10648 -0.07952 -0.05107 Alpha virt. eigenvalues -- -0.04285 -0.03873 -0.00604 -0.00118 0.01797 Alpha virt. eigenvalues -- 0.04892 0.10386 0.12945 0.14082 0.17323 Alpha virt. eigenvalues -- 0.27448 0.27529 0.32366 0.33017 0.36324 Alpha virt. eigenvalues -- 0.37670 0.39455 0.40410 0.41201 0.41342 Alpha virt. eigenvalues -- 0.43215 0.47215 0.47419 0.51048 0.52232 Alpha virt. eigenvalues -- 0.57711 0.63152 0.64916 0.64978 0.66157 Alpha virt. eigenvalues -- 0.68114 0.70128 0.71770 0.72475 0.73571 Alpha virt. eigenvalues -- 0.81515 0.85097 0.85967 0.93011 0.95947 Alpha virt. eigenvalues -- 1.00595 1.03598 1.03879 1.13365 1.21127 Alpha virt. eigenvalues -- 1.24022 1.24950 1.25318 1.28127 1.30135 Alpha virt. eigenvalues -- 1.31607 1.41912 1.47102 1.51940 1.59115 Alpha virt. eigenvalues -- 1.59680 1.72917 1.74984 1.75740 1.81110 Alpha virt. eigenvalues -- 1.85836 1.87016 1.95291 1.96176 1.98470 Alpha virt. eigenvalues -- 2.05370 2.06767 2.09164 2.12288 2.18932 Alpha virt. eigenvalues -- 2.28404 2.31674 2.41663 2.42276 2.46985 Alpha virt. eigenvalues -- 2.49008 2.53201 2.56782 2.64664 2.65512 Alpha virt. eigenvalues -- 2.92813 3.21646 3.64931 3.82461 3.91526 Alpha virt. eigenvalues -- 3.92092 4.07577 4.11349 4.43602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.713482 0.351673 -0.043348 -0.033331 -0.008680 0.581042 2 N 0.351673 6.697484 0.351670 -0.020136 -0.040957 -0.020135 3 C -0.043348 0.351670 4.713475 0.581035 -0.008681 -0.033329 4 C -0.033331 -0.020136 0.581035 4.936697 0.487514 -0.036644 5 C -0.008680 -0.040957 -0.008681 0.487514 4.390853 0.487508 6 C 0.581042 -0.020135 -0.033329 -0.036644 0.487508 4.936677 7 H -0.031912 0.003565 0.000082 0.004743 -0.031391 0.362881 8 N 0.004680 0.000275 0.004680 -0.067305 0.357758 -0.067303 9 H -0.000133 0.000003 0.000059 -0.004961 -0.019279 0.004248 10 H 0.000059 0.000003 -0.000133 0.004248 -0.019279 -0.004961 11 H 0.000082 0.003565 -0.031912 0.362880 -0.031391 0.004743 12 H 0.003208 -0.042675 0.369399 -0.024679 0.002367 0.000341 13 H -0.026256 0.324137 -0.026254 0.003390 0.000504 0.003390 14 H 0.369400 -0.042676 0.003208 0.000341 0.002367 -0.024679 7 8 9 10 11 12 1 C -0.031912 0.004680 -0.000133 0.000059 0.000082 0.003208 2 N 0.003565 0.000275 0.000003 0.000003 0.003565 -0.042675 3 C 0.000082 0.004680 0.000059 -0.000133 -0.031912 0.369399 4 C 0.004743 -0.067305 -0.004961 0.004248 0.362880 -0.024679 5 C -0.031391 0.357758 -0.019279 -0.019279 -0.031391 0.002367 6 C 0.362881 -0.067303 0.004248 -0.004961 0.004743 0.000341 7 H 0.491039 -0.006605 -0.000089 0.004161 -0.000102 0.000010 8 N -0.006605 6.921781 0.318272 0.318271 -0.006605 -0.000093 9 H -0.000089 0.318272 0.332347 -0.021062 0.004161 -0.000006 10 H 0.004161 0.318271 -0.021062 0.332346 -0.000089 0.000002 11 H -0.000102 -0.006605 0.004161 -0.000089 0.491040 -0.003285 12 H 0.000010 -0.000093 -0.000006 0.000002 -0.003285 0.460826 13 H -0.000114 0.000008 0.000000 0.000000 -0.000114 -0.004014 14 H -0.003285 -0.000093 0.000002 -0.000006 0.000010 -0.000141 13 14 1 C -0.026256 0.369400 2 N 0.324137 -0.042676 3 C -0.026254 0.003208 4 C 0.003390 0.000341 5 C 0.000504 0.002367 6 C 0.003390 -0.024679 7 H -0.000114 -0.003285 8 N 0.000008 -0.000093 9 H 0.000000 0.000002 10 H 0.000000 -0.000006 11 H -0.000114 0.000010 12 H -0.004014 -0.000141 13 H 0.333512 -0.004015 14 H -0.004015 0.460831 Mulliken charges: 1 1 C 0.120035 2 N -0.565797 3 C 0.120047 4 C -0.193791 5 C 0.430788 6 C -0.193778 7 H 0.207018 8 N -0.777722 9 H 0.386439 10 H 0.386440 11 H 0.207018 12 H 0.238741 13 H 0.395825 14 H 0.238737 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358772 2 N -0.169972 3 C 0.358788 4 C 0.013227 5 C 0.430788 6 C 0.013240 8 N -0.004843 APT charges: 1 1 C 0.353033 2 N -0.470956 3 C 0.353053 4 C -0.277232 5 C 0.817092 6 C -0.277216 7 H 0.087037 8 N -0.752015 9 H 0.280400 10 H 0.280402 11 H 0.087034 12 H 0.109671 13 H 0.300031 14 H 0.109665 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.462698 2 N -0.170924 3 C 0.462724 4 C -0.190197 5 C 0.817092 6 C -0.190179 8 N -0.191213 Electronic spatial extent (au): = 656.3143 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4291 Y= 0.0000 Z= 0.0005 Tot= 0.4291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4140 YY= -26.0493 ZZ= -42.5196 XY= 0.0001 XZ= 0.0015 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.9136 YY= 0.2784 ZZ= -16.1920 XY= 0.0001 XZ= 0.0015 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0810 YYY= 0.0004 ZZZ= 0.0001 XYY= 0.1832 XXY= -0.0006 XXZ= 0.0024 XZZ= -0.5150 YZZ= 0.0000 YYZ= 0.0007 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -263.9179 YYYY= -222.8929 ZZZZ= -40.6666 XXXY= 0.0015 XXXZ= 0.0047 YYYX= -0.0010 YYYZ= -0.0034 ZZZX= 0.0011 ZZZY= -0.0004 XXYY= -85.9099 XXZZ= -98.9195 YYZZ= -58.0308 XXYZ= -0.0005 YYXZ= 0.0045 ZZXY= 0.0000 N-N= 2.854140830909D+02 E-N=-1.265812682071D+03 KE= 3.010310527467D+02 Exact polarizability: 88.622 0.000 65.459 0.000 0.000 22.413 Approx polarizability: 158.571 -0.001 101.438 0.000 0.000 33.321 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.4863 -0.0004 0.0005 0.0007 13.3523 16.1779 Low frequencies --- 195.5605 397.0299 415.2002 Diagonal vibrational polarizability: 7.5906623 1.4505791 55.8356713 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 195.5605 397.0299 415.2000 Red. masses -- 3.8270 2.6423 2.6780 Frc consts -- 0.0862 0.2454 0.2720 IR Inten -- 6.3171 2.2804 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.08 -0.02 0.00 0.00 0.00 0.19 2 7 0.00 0.00 0.22 0.00 -0.06 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 -0.08 -0.02 0.00 0.00 0.00 -0.19 4 6 0.00 0.00 -0.24 -0.05 0.14 0.00 0.00 0.00 0.20 5 6 0.00 0.00 -0.10 0.00 0.16 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.24 0.05 0.14 0.00 0.00 0.00 -0.20 7 1 0.00 0.00 -0.38 0.16 0.20 0.00 0.00 0.00 -0.30 8 7 0.00 0.00 0.25 0.00 -0.23 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.36 0.36 -0.45 0.00 0.00 0.00 0.30 10 1 0.00 0.00 0.36 -0.36 -0.45 0.00 0.00 0.00 -0.30 11 1 0.00 0.00 -0.38 -0.16 0.20 0.00 0.00 0.00 0.30 12 1 0.00 0.00 0.04 -0.16 -0.07 0.00 0.00 0.00 -0.49 13 1 0.00 0.00 0.46 0.00 -0.12 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.04 0.16 -0.07 0.00 0.00 0.00 0.49 4 5 6 A A A Frequencies -- 424.1267 502.3848 531.1292 Red. masses -- 1.2132 2.7895 6.4658 Frc consts -- 0.1286 0.4148 1.0747 IR Inten -- 269.5503 23.2633 0.3361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.14 0.11 -0.14 0.00 2 7 0.00 0.00 0.01 0.00 0.00 0.20 0.33 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.14 0.11 0.14 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.04 0.05 0.18 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.25 -0.28 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.04 0.05 -0.18 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 -0.35 0.28 -0.06 0.00 8 7 0.00 0.00 0.12 0.00 0.00 -0.09 -0.36 0.00 0.00 9 1 0.00 0.00 -0.70 0.00 0.00 -0.08 -0.36 0.00 0.00 10 1 0.00 0.00 -0.70 0.00 0.00 -0.08 -0.36 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 -0.35 0.28 0.06 0.00 12 1 0.00 0.00 -0.02 0.00 0.00 -0.54 -0.08 0.01 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.02 0.33 0.00 0.00 14 1 0.00 0.00 -0.02 0.00 0.00 -0.54 -0.08 -0.01 0.00 7 8 9 A A A Frequencies -- 535.1499 654.7947 695.8628 Red. masses -- 1.0593 6.4922 1.5119 Frc consts -- 0.1787 1.6400 0.4314 IR Inten -- 0.0000 0.6667 93.6839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.27 0.24 0.00 0.00 0.00 -0.02 2 7 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.00 0.14 3 6 0.00 0.00 0.03 -0.27 0.24 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.04 -0.25 -0.18 0.00 0.00 0.00 0.03 5 6 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 -0.14 6 6 0.00 0.00 0.04 0.25 -0.18 0.00 0.00 0.00 0.03 7 1 0.00 0.00 0.17 0.09 -0.27 0.00 0.00 0.00 0.16 8 7 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 0.03 9 1 0.00 0.00 0.68 0.01 -0.08 0.00 0.00 0.00 0.04 10 1 0.00 0.00 -0.68 -0.01 -0.08 0.00 0.00 0.00 0.04 11 1 0.00 0.00 -0.17 -0.09 -0.27 0.00 0.00 0.00 0.16 12 1 0.00 0.00 0.01 -0.21 0.29 0.00 0.00 0.00 -0.14 13 1 0.00 0.00 0.00 0.00 -0.27 0.00 0.00 0.00 -0.93 14 1 0.00 0.00 -0.01 0.21 0.29 0.00 0.00 0.00 -0.14 10 11 12 A A A Frequencies -- 722.6671 840.1965 853.8142 Red. masses -- 1.9082 1.2570 1.7819 Frc consts -- 0.5871 0.5228 0.7653 IR Inten -- 37.4085 0.0000 38.5992 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.00 0.00 0.07 0.00 0.00 0.04 2 7 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 0.14 0.00 0.00 -0.07 0.00 0.00 0.04 4 6 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.12 5 6 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 -0.18 6 6 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.12 7 1 0.00 0.00 -0.46 0.00 0.00 -0.56 0.00 0.00 -0.55 8 7 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.04 9 1 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 0.04 10 1 0.00 0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 0.04 11 1 0.00 0.00 -0.46 0.00 0.00 0.56 0.00 0.00 -0.55 12 1 0.00 0.00 -0.02 0.00 0.00 0.40 0.00 0.00 -0.37 13 1 0.00 0.00 -0.70 0.00 0.00 0.00 0.00 0.00 0.23 14 1 0.00 0.00 -0.02 0.00 0.00 -0.40 0.00 0.00 -0.37 13 14 15 A A A Frequencies -- 859.0699 975.1161 980.2783 Red. masses -- 4.6302 1.3416 1.2485 Frc consts -- 2.0133 0.7516 0.7069 IR Inten -- 0.0168 0.0000 0.9025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.20 0.00 0.00 0.00 0.10 0.00 0.00 0.08 2 7 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 3 6 -0.15 0.20 0.00 0.00 0.00 -0.10 0.00 0.00 0.08 4 6 -0.08 0.22 0.00 0.00 0.00 0.08 0.00 0.00 -0.06 5 6 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.08 -0.22 0.00 0.00 0.00 -0.08 0.00 0.00 -0.06 7 1 -0.09 -0.24 0.00 0.00 0.00 0.42 0.00 0.00 0.37 8 7 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.28 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 10 1 0.28 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 11 1 -0.09 0.24 0.00 0.00 0.00 -0.42 0.00 0.00 0.37 12 1 -0.44 0.02 0.00 0.00 0.00 0.55 0.00 0.00 -0.59 13 1 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 14 1 -0.44 -0.02 0.00 0.00 0.00 -0.55 0.00 0.00 -0.58 16 17 18 A A A Frequencies -- 1014.3779 1045.9123 1066.1727 Red. masses -- 5.8392 1.5561 2.2136 Frc consts -- 3.5400 1.0030 1.4825 IR Inten -- 28.1256 0.1918 0.9228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.00 -0.03 -0.04 0.00 0.03 0.20 0.00 2 7 0.40 0.00 0.00 0.00 0.06 0.00 0.10 0.00 0.00 3 6 -0.08 0.03 0.00 0.03 -0.04 0.00 0.03 -0.20 0.00 4 6 -0.17 -0.30 0.00 -0.03 -0.09 0.00 -0.04 0.09 0.00 5 6 0.00 0.00 0.00 0.00 0.09 0.00 0.01 0.00 0.00 6 6 -0.17 0.30 0.00 0.03 -0.09 0.00 -0.04 -0.09 0.00 7 1 -0.13 0.35 0.00 0.06 -0.08 0.00 -0.45 -0.31 0.00 8 7 0.05 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 9 1 0.03 0.01 0.00 0.59 -0.25 0.00 0.00 0.00 0.00 10 1 0.03 -0.01 0.00 -0.59 -0.25 0.00 0.00 0.00 0.00 11 1 -0.13 -0.35 0.00 -0.06 -0.08 0.00 -0.45 0.31 0.00 12 1 -0.25 -0.10 0.00 0.18 0.06 0.00 -0.16 -0.34 0.00 13 1 0.41 0.00 0.00 0.00 0.17 0.00 0.11 0.00 0.00 14 1 -0.25 0.10 0.00 -0.18 0.06 0.00 -0.16 0.34 0.00 19 20 21 A A A Frequencies -- 1150.1648 1240.5032 1294.6763 Red. masses -- 1.3530 1.1711 1.2386 Frc consts -- 1.0546 1.0618 1.2232 IR Inten -- 3.4348 29.9373 1.2597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 -0.04 0.06 0.00 -0.03 0.05 0.00 2 7 0.00 0.09 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 3 6 0.03 -0.05 0.00 -0.04 -0.06 0.00 0.03 0.05 0.00 4 6 -0.07 -0.02 0.00 0.05 0.01 0.00 0.01 0.01 0.00 5 6 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 6 6 0.07 -0.02 0.00 0.05 -0.01 0.00 -0.01 0.01 0.00 7 1 0.51 0.21 0.00 0.44 0.20 0.00 0.14 0.09 0.00 8 7 0.00 -0.06 0.00 0.01 0.00 0.00 0.00 0.01 0.00 9 1 -0.25 0.09 0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 10 1 0.25 0.09 0.00 0.03 0.01 0.00 -0.04 -0.02 0.00 11 1 -0.51 0.21 0.00 0.44 -0.20 0.00 -0.14 0.09 0.00 12 1 0.24 0.08 0.00 -0.41 -0.31 0.00 0.40 0.30 0.00 13 1 0.00 0.30 0.00 -0.02 0.00 0.00 0.00 -0.64 0.00 14 1 -0.24 0.08 0.00 -0.41 0.31 0.00 -0.40 0.30 0.00 22 23 24 A A A Frequencies -- 1379.0030 1420.1383 1453.3358 Red. masses -- 1.5506 2.1490 2.6125 Frc consts -- 1.7374 2.5535 3.2511 IR Inten -- 0.0278 9.7190 3.3788 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.00 -0.02 -0.09 0.00 0.09 -0.03 0.00 2 7 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 0.15 0.00 3 6 -0.06 -0.06 0.00 -0.02 0.09 0.00 -0.09 -0.03 0.00 4 6 -0.02 0.00 0.00 0.10 -0.06 0.00 0.18 -0.10 0.00 5 6 0.00 0.17 0.00 0.20 0.00 0.00 0.00 0.14 0.00 6 6 0.02 0.00 0.00 0.10 0.06 0.00 -0.18 -0.10 0.00 7 1 -0.43 -0.25 0.00 -0.35 -0.19 0.00 0.24 0.12 0.00 8 7 0.00 -0.06 0.00 -0.13 0.00 0.00 0.00 -0.01 0.00 9 1 -0.22 0.08 0.00 -0.29 0.09 0.00 -0.08 0.04 0.00 10 1 0.22 0.08 0.00 -0.29 -0.09 0.00 0.08 0.04 0.00 11 1 0.43 -0.25 0.00 -0.35 0.19 0.00 -0.24 0.12 0.00 12 1 0.35 0.21 0.00 -0.42 -0.16 0.00 -0.21 -0.10 0.00 13 1 0.00 0.03 0.00 -0.04 0.00 0.00 0.00 -0.77 0.00 14 1 -0.35 0.21 0.00 -0.42 0.16 0.00 0.21 -0.10 0.00 25 26 27 A A A Frequencies -- 1580.7091 1582.5470 1638.7733 Red. masses -- 2.5408 4.3295 2.4827 Frc consts -- 3.7405 6.3885 3.9283 IR Inten -- 79.2337 1.4396 70.1996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.08 0.00 -0.23 0.13 0.00 -0.09 -0.09 0.00 2 7 0.08 0.00 0.00 0.00 -0.11 0.00 0.00 0.20 0.00 3 6 -0.11 -0.08 0.00 0.23 0.13 0.00 0.09 -0.09 0.00 4 6 -0.05 0.07 0.00 -0.11 -0.13 0.00 -0.13 0.08 0.00 5 6 0.27 0.00 0.00 0.00 0.30 0.00 0.00 -0.10 0.00 6 6 -0.05 -0.07 0.00 0.11 -0.13 0.00 0.13 0.08 0.00 7 1 0.35 0.12 0.00 0.01 -0.21 0.00 -0.19 -0.10 0.00 8 7 -0.08 0.00 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 9 1 -0.35 0.15 0.00 -0.25 0.08 0.00 0.04 -0.02 0.00 10 1 -0.35 -0.15 0.00 0.25 0.08 0.00 -0.04 -0.02 0.00 11 1 0.35 -0.12 0.00 -0.01 -0.21 0.00 0.19 -0.10 0.00 12 1 0.32 0.21 0.00 -0.36 -0.29 0.00 -0.03 -0.20 0.00 13 1 0.09 0.00 0.00 0.00 -0.24 0.00 0.00 -0.83 0.00 14 1 0.32 -0.21 0.00 0.35 -0.29 0.00 0.03 -0.20 0.00 28 29 30 A A A Frequencies -- 1698.3879 1718.3833 3233.9163 Red. masses -- 1.6809 2.8574 1.0924 Frc consts -- 2.8567 4.9711 6.7310 IR Inten -- 3.9275 491.4170 0.1734 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.03 0.00 0.15 -0.04 0.00 0.01 0.01 0.00 2 7 -0.05 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 3 6 0.11 0.03 0.00 0.15 0.04 0.00 0.01 -0.01 0.00 4 6 -0.09 0.01 0.00 -0.17 0.03 0.00 0.03 0.06 0.00 5 6 -0.01 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 6 6 -0.09 -0.01 0.00 -0.17 -0.03 0.00 0.03 -0.05 0.00 7 1 0.06 0.08 0.00 0.13 0.15 0.00 -0.30 0.57 0.00 8 7 0.11 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 9 1 -0.53 0.39 0.00 0.45 -0.35 0.00 0.00 0.00 0.00 10 1 -0.53 -0.39 0.00 0.45 0.35 0.00 0.00 0.00 0.00 11 1 0.06 -0.08 0.00 0.13 -0.15 0.00 -0.34 -0.64 0.00 12 1 -0.11 -0.13 0.00 -0.16 -0.18 0.00 -0.10 0.15 0.00 13 1 -0.05 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 14 1 -0.11 0.13 0.00 -0.16 0.18 0.00 -0.09 -0.13 0.00 31 32 33 A A A Frequencies -- 3234.2061 3260.1654 3260.8961 Red. masses -- 1.0915 1.0967 1.0986 Frc consts -- 6.7270 6.8677 6.8829 IR Inten -- 1.2057 5.7059 1.4486 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.04 0.05 0.00 0.04 0.05 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 -0.04 0.05 0.00 0.04 -0.05 0.00 4 6 -0.03 -0.05 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 7 1 -0.34 0.64 0.00 0.07 -0.13 0.00 0.08 -0.15 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.30 0.57 0.00 -0.07 -0.13 0.00 0.08 0.14 0.00 12 1 0.08 -0.12 0.00 0.39 -0.58 0.00 -0.38 0.56 0.00 13 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 14 1 -0.09 -0.14 0.00 -0.38 -0.56 0.00 -0.39 -0.57 0.00 34 35 36 A A A Frequencies -- 3587.3086 3596.7623 3695.5143 Red. masses -- 1.0496 1.0775 1.1055 Frc consts -- 7.9580 8.2127 8.8952 IR Inten -- 297.5115 73.2789 73.4288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 -0.02 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.09 0.00 9 1 0.35 0.58 0.00 0.11 0.19 0.00 -0.37 -0.60 0.00 10 1 0.35 -0.58 0.00 0.11 -0.19 0.00 0.37 -0.60 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 13 1 0.30 0.00 0.00 -0.95 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 95.06092 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 318.464679 696.515515 1014.980189 X 1.000000 0.000001 0.000004 Y -0.000001 1.000000 -0.000006 Z -0.000004 0.000006 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27197 0.12435 0.08534 Rotational constants (GHZ): 5.66701 2.59110 1.77810 Zero-point vibrational energy 315420.8 (Joules/Mol) 75.38737 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 281.37 571.24 597.38 610.22 722.82 (Kelvin) 764.18 769.96 942.10 1001.19 1039.76 1208.85 1228.45 1236.01 1402.97 1410.40 1459.46 1504.83 1533.98 1654.83 1784.81 1862.75 1984.08 2043.26 2091.02 2274.28 2276.93 2357.83 2443.60 2472.37 4652.88 4653.30 4690.64 4691.70 5161.33 5174.93 5317.01 Zero-point correction= 0.120137 (Hartree/Particle) Thermal correction to Energy= 0.125856 Thermal correction to Enthalpy= 0.126800 Thermal correction to Gibbs Free Energy= 0.091008 Sum of electronic and zero-point Energies= -303.916934 Sum of electronic and thermal Energies= -303.911216 Sum of electronic and thermal Enthalpies= -303.910272 Sum of electronic and thermal Free Energies= -303.946064 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 78.976 22.897 75.330 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.567 Rotational 0.889 2.981 26.912 Vibrational 77.198 16.935 8.851 Vibration 1 0.636 1.846 2.174 Vibration 2 0.764 1.477 0.974 Vibration 3 0.779 1.437 0.908 Vibration 4 0.786 1.418 0.878 Vibration 5 0.858 1.245 0.652 Vibration 6 0.886 1.181 0.585 Vibration 7 0.890 1.172 0.576 Q Log10(Q) Ln(Q) Total Bot 0.137813D-41 -41.860711 -96.387849 Total V=0 0.250352D+14 13.398551 30.851303 Vib (Bot) 0.222720D-54 -54.652241 -125.841434 Vib (Bot) 1 0.102132D+01 0.009163 0.021099 Vib (Bot) 2 0.449898D+00 -0.346886 -0.798734 Vib (Bot) 3 0.424450D+00 -0.372174 -0.856962 Vib (Bot) 4 0.412693D+00 -0.384373 -0.885051 Vib (Bot) 5 0.326453D+00 -0.486180 -1.119470 Vib (Bot) 6 0.300794D+00 -0.521730 -1.201328 Vib (Bot) 7 0.297413D+00 -0.526640 -1.212633 Vib (V=0) 0.404596D+01 0.607021 1.397718 Vib (V=0) 1 0.163715D+01 0.214087 0.492954 Vib (V=0) 2 0.117261D+01 0.069155 0.159235 Vib (V=0) 3 0.115586D+01 0.062907 0.144848 Vib (V=0) 4 0.114832D+01 0.060062 0.138298 Vib (V=0) 5 0.109714D+01 0.040260 0.092703 Vib (V=0) 6 0.108350D+01 0.034831 0.080201 Vib (V=0) 7 0.108177D+01 0.034134 0.078597 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.364299D+08 7.561458 17.410901 Rotational 0.169852D+06 5.230071 12.042684 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021619 -0.000031256 -0.000039700 2 7 -0.000015752 0.000012354 0.000006912 3 6 0.000047801 0.000004051 -0.000015223 4 6 -0.000035965 0.000003566 0.000063310 5 6 0.000000007 0.000006357 -0.000013213 6 6 -0.000047347 0.000007289 0.000016760 7 1 0.000006333 0.000008962 -0.000005285 8 7 0.000004394 -0.000012664 -0.000005723 9 1 0.000014325 -0.000000032 0.000000729 10 1 0.000003831 -0.000000462 -0.000011524 11 1 0.000005555 0.000005936 -0.000006464 12 1 -0.000002333 -0.000012302 0.000002780 13 1 0.000001409 0.000007142 0.000007560 14 1 -0.000003876 0.000001059 -0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063310 RMS 0.000019037 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036418 RMS 0.000010360 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00676 0.01116 0.01287 0.01391 0.01766 Eigenvalues --- 0.01994 0.02067 0.02262 0.02949 0.03045 Eigenvalues --- 0.03090 0.11558 0.11653 0.12054 0.12519 Eigenvalues --- 0.13186 0.13209 0.13244 0.18752 0.20066 Eigenvalues --- 0.21575 0.21897 0.33811 0.36610 0.36831 Eigenvalues --- 0.37245 0.37356 0.37502 0.44756 0.45592 Eigenvalues --- 0.47048 0.47324 0.47779 0.48434 0.55922 Eigenvalues --- 0.57228 Angle between quadratic step and forces= 67.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010835 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56983 0.00003 0.00000 0.00005 0.00005 2.56988 R2 2.58482 -0.00003 0.00000 -0.00006 -0.00006 2.58476 R3 2.04728 0.00000 0.00000 0.00001 0.00001 2.04729 R4 2.56983 0.00002 0.00000 0.00005 0.00005 2.56988 R5 1.91685 0.00000 0.00000 0.00001 0.00001 1.91686 R6 2.58484 -0.00004 0.00000 -0.00008 -0.00008 2.58476 R7 2.04728 0.00000 0.00000 0.00001 0.00001 2.04729 R8 2.69249 0.00003 0.00000 0.00009 0.00009 2.69258 R9 2.04923 0.00000 0.00000 0.00000 0.00000 2.04924 R10 2.69253 0.00002 0.00000 0.00005 0.00005 2.69258 R11 2.52953 0.00003 0.00000 0.00004 0.00004 2.52956 R12 2.04923 0.00000 0.00000 0.00001 0.00001 2.04924 R13 1.91099 0.00001 0.00000 0.00003 0.00003 1.91102 R14 1.91099 0.00001 0.00000 0.00003 0.00003 1.91102 A1 2.10468 0.00000 0.00000 -0.00001 -0.00001 2.10468 A2 2.03466 0.00000 0.00000 -0.00002 -0.00002 2.03465 A3 2.14384 0.00000 0.00000 0.00002 0.00002 2.14386 A4 2.12033 0.00000 0.00000 0.00000 0.00000 2.12033 A5 2.08138 0.00001 0.00000 0.00005 0.00005 2.08143 A6 2.08148 -0.00001 0.00000 -0.00005 -0.00005 2.08143 A7 2.10466 0.00000 0.00000 0.00002 0.00002 2.10468 A8 2.03468 0.00000 0.00000 -0.00003 -0.00003 2.03465 A9 2.14385 0.00000 0.00000 0.00002 0.00002 2.14386 A10 2.09281 0.00000 0.00000 -0.00001 -0.00001 2.09280 A11 2.08275 0.00001 0.00000 0.00009 0.00009 2.08283 A12 2.10762 -0.00001 0.00000 -0.00008 -0.00008 2.10755 A13 2.05109 0.00000 0.00000 -0.00001 -0.00001 2.05108 A14 2.11604 0.00000 0.00000 0.00001 0.00001 2.11605 A15 2.11605 0.00000 0.00000 0.00000 0.00000 2.11605 A16 2.09279 0.00000 0.00000 0.00001 0.00001 2.09280 A17 2.08278 0.00001 0.00000 0.00006 0.00006 2.08283 A18 2.10761 -0.00001 0.00000 -0.00007 -0.00007 2.10755 A19 2.12279 0.00000 0.00000 0.00003 0.00003 2.12281 A20 2.12279 0.00000 0.00000 0.00002 0.00002 2.12281 A21 2.03761 -0.00001 0.00000 -0.00004 -0.00004 2.03756 D1 0.00015 -0.00001 0.00000 -0.00015 -0.00015 0.00000 D2 -3.14138 0.00000 0.00000 -0.00021 -0.00021 -3.14159 D3 3.14156 0.00000 0.00000 0.00004 0.00004 3.14159 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 -0.00021 0.00001 0.00000 0.00021 0.00021 0.00000 D6 3.14132 0.00001 0.00000 0.00028 0.00028 3.14159 D7 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D8 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D9 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D10 3.14132 0.00001 0.00000 0.00027 0.00027 3.14159 D11 3.14147 0.00000 0.00000 0.00012 0.00012 3.14159 D12 -0.00033 0.00001 0.00000 0.00033 0.00033 0.00000 D13 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D14 -3.14150 0.00000 0.00000 -0.00009 -0.00009 3.14159 D15 -3.14134 0.00000 0.00000 -0.00025 -0.00025 -3.14159 D16 0.00032 -0.00001 0.00000 -0.00032 -0.00032 0.00000 D17 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D18 3.14139 0.00000 0.00000 0.00020 0.00020 3.14159 D19 3.14144 0.00000 0.00000 0.00015 0.00015 3.14159 D20 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D21 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D22 -3.14135 0.00000 0.00000 -0.00024 -0.00024 -3.14159 D23 -3.14131 0.00000 0.00000 -0.00029 -0.00029 -3.14159 D24 0.00036 -0.00001 0.00000 -0.00036 -0.00036 0.00000 D25 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D26 3.14148 0.00000 0.00000 0.00011 0.00011 3.14159 D27 -3.14140 0.00000 0.00000 -0.00019 -0.00019 3.14159 D28 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000436 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-1.804145D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3678 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3599 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0144 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3678 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0834 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4248 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0844 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4248 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3386 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0113 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0113 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5894 -DE/DX = 0.0 ! ! A2 A(2,1,14) 116.5775 -DE/DX = 0.0 ! ! A3 A(6,1,14) 122.8331 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4859 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.2541 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.26 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5882 -DE/DX = 0.0 ! ! A8 A(2,3,12) 116.5784 -DE/DX = 0.0 ! ! A9 A(4,3,12) 122.8334 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9095 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.3326 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7579 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.5188 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.2404 -DE/DX = 0.0 ! ! A15 A(6,5,8) 121.2408 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9083 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.3344 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.7573 -DE/DX = 0.0 ! ! A19 A(5,8,9) 121.6267 -DE/DX = 0.0 ! ! A20 A(5,8,10) 121.6271 -DE/DX = 0.0 ! ! A21 A(9,8,10) 116.7462 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0086 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.9879 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 179.9979 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0014 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0118 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9842 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -180.0004 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) -0.0044 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0034 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 179.9844 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 179.9931 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) -0.0191 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0016 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0054 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) -179.9855 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0183 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0047 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 179.9886 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 179.9915 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) -0.0152 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0098 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -179.9862 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) -179.9836 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0205 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 0.0179 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 179.9935 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 180.011 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) -0.0134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C5H7N2(1+)\BESSELMAN\23-May- 2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C5H7N2(+1) pyridyl protonated 4-aminopyridine\\1,1\C,-0.003395 8542,-0.0539285526,0.0737431366\N,0.1409744167,0.0506369516,1.42190445 7\C,1.3633796035,-0.0232021977,2.0131684423\C,2.4907121796,-0.20639637 89,1.2604792826\C,2.3883132786,-0.3213887119,-0.1559797723\C,1.0872933 859,-0.238050221,-0.7308958365\H,0.9486799107,-0.319036741,-1.80335062 89\N,3.4739291326,-0.5008880558,-0.9182007606\H,4.3999621058,-0.561025 9408,-0.5163595771\H,3.4080139782,-0.5833351403,-1.9239304983\H,3.4551 151097,-0.2624165003,1.7531537835\H,1.3863328187,0.0703225228,3.092255 7705\H,-0.6817169816,0.1867247851,1.9994615207\H,-1.0131602576,0.01608 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 08:40:51 2019.