Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/93499/Gau-41514.inp" -scrdir="/scratch/webmo-1704971/93499/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 41515. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Jan-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=2,25=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; 1/18=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=2,25=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; 1/18=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; ---------------------------- C8H7N Knoevenagel reactant 2 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 7 D9 0 C 1 B12 2 A11 3 D10 0 N 13 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.52763 B2 1.40245 B3 1.39373 B4 1.39749 B5 1.39537 B6 1.39708 B7 1.08709 B8 1.08676 B9 1.08673 B10 1.08784 B11 1.08853 B12 1.46832 B13 1.16292 B14 1.1015 B15 1.10538 A1 118.22782 A2 120.56379 A3 120.03145 A4 119.61504 A5 119.20071 A6 119.87443 A7 120.17659 A8 120.12216 A9 119.74744 A10 119.76081 A11 114.6426 A12 146.46743 A13 110.1839 A14 109.83071 D1 -179.13308 D2 -0.30823 D3 0.16011 D4 0.29647 D5 179.64478 D6 -179.76897 D7 -179.83871 D8 -179.95004 D9 -179.82299 D10 -173.07498 D11 -167.88008 D12 -50.90172 D13 65.48785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5276 estimate D2E/DX2 ! ! R2 R(1,13) 1.4683 estimate D2E/DX2 ! ! R3 R(1,15) 1.1015 estimate D2E/DX2 ! ! R4 R(1,16) 1.1054 estimate D2E/DX2 ! ! R5 R(2,3) 1.4024 estimate D2E/DX2 ! ! R6 R(2,7) 1.3971 estimate D2E/DX2 ! ! R7 R(3,4) 1.3937 estimate D2E/DX2 ! ! R8 R(3,12) 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.3975 estimate D2E/DX2 ! ! R10 R(4,11) 1.0878 estimate D2E/DX2 ! ! R11 R(5,6) 1.3954 estimate D2E/DX2 ! ! R12 R(5,10) 1.0867 estimate D2E/DX2 ! ! R13 R(6,7) 1.3977 estimate D2E/DX2 ! ! R14 R(6,9) 1.0868 estimate D2E/DX2 ! ! R15 R(7,8) 1.0871 estimate D2E/DX2 ! ! R16 R(13,14) 1.1629 estimate D2E/DX2 ! ! A1 A(2,1,13) 114.6426 estimate D2E/DX2 ! ! A2 A(2,1,15) 110.1839 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.8307 estimate D2E/DX2 ! ! A4 A(13,1,15) 108.0834 estimate D2E/DX2 ! ! A5 A(13,1,16) 107.7281 estimate D2E/DX2 ! ! A6 A(15,1,16) 105.9851 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.2278 estimate D2E/DX2 ! ! A8 A(1,2,7) 122.5689 estimate D2E/DX2 ! ! A9 A(3,2,7) 119.2007 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.5638 estimate D2E/DX2 ! ! A11 A(2,3,12) 119.7608 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.6753 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0314 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.7474 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.2201 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.615 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.1222 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.2628 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.3796 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.1766 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.4434 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.2088 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.8744 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.9165 estimate D2E/DX2 ! ! A25 L(1,13,14,8,-1) 179.8704 estimate D2E/DX2 ! ! A26 L(1,13,14,8,-2) 180.0243 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -173.075 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 7.5159 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -50.9017 estimate D2E/DX2 ! ! D4 D(15,1,2,7) 129.6892 estimate D2E/DX2 ! ! D5 D(16,1,2,3) 65.4878 estimate D2E/DX2 ! ! D6 D(16,1,2,7) -113.9213 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.1331 estimate D2E/DX2 ! ! D8 D(1,2,3,12) 0.7475 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.2965 estimate D2E/DX2 ! ! D10 D(7,2,3,12) -179.823 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 179.2642 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -0.9516 estimate D2E/DX2 ! ! D13 D(3,2,7,6) -0.1394 estimate D2E/DX2 ! ! D14 D(3,2,7,8) 179.6448 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -0.3082 estimate D2E/DX2 ! ! D16 D(2,3,4,11) -179.95 estimate D2E/DX2 ! ! D17 D(12,3,4,5) 179.8111 estimate D2E/DX2 ! ! D18 D(12,3,4,11) 0.1693 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.1601 estimate D2E/DX2 ! ! D20 D(3,4,5,10) -179.8387 estimate D2E/DX2 ! ! D21 D(11,4,5,6) 179.8002 estimate D2E/DX2 ! ! D22 D(11,4,5,10) -0.1986 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.0044 estimate D2E/DX2 ! ! D24 D(4,5,6,9) -179.769 estimate D2E/DX2 ! ! D25 D(10,5,6,7) 179.9944 estimate D2E/DX2 ! ! D26 D(10,5,6,9) 0.2298 estimate D2E/DX2 ! ! D27 D(5,6,7,2) -0.0049 estimate D2E/DX2 ! ! D28 D(5,6,7,8) -179.789 estimate D2E/DX2 ! ! D29 D(9,6,7,2) 179.7614 estimate D2E/DX2 ! ! D30 D(9,6,7,8) -0.0227 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 82 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 6 0 0.000000 0.000000 1.527626 3 6 0 1.235658 0.000000 2.190953 4 6 0 1.292531 -0.018157 3.583405 5 6 0 0.112200 -0.030069 4.331512 6 6 0 -1.119662 -0.027059 3.676091 7 6 0 -1.177321 -0.012142 2.279694 8 1 0 -2.141123 -0.006425 1.776888 9 1 0 -2.043217 -0.032456 4.248869 10 1 0 0.154819 -0.041585 5.417350 11 1 0 2.258229 -0.017099 4.084237 12 1 0 2.158635 0.012327 1.614005 13 6 0 -1.324857 0.160912 -0.612225 14 7 0 -2.375306 0.287727 -1.094781 15 1 0 0.652003 0.802338 -0.380054 16 1 0 0.431411 -0.946113 -0.374991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527626 0.000000 3 C 2.515378 1.402446 0.000000 4 C 3.809430 2.428414 1.393732 0.000000 5 C 4.333069 2.806291 2.417655 1.397493 0.000000 6 C 3.842918 2.422865 2.784583 2.413989 1.395374 7 C 2.565782 1.397082 2.414642 2.792825 2.423457 8 H 2.782406 2.155593 3.402079 3.879899 3.406483 9 H 4.714729 3.403080 3.871317 3.401509 2.157002 10 H 5.419721 3.893026 3.402878 2.158307 1.086735 11 H 4.666999 3.411180 2.151852 1.087845 2.160267 12 H 2.695342 2.160397 1.088533 2.151651 3.402137 13 C 1.468318 2.521924 3.799992 4.948343 5.151907 14 N 2.631238 3.549914 4.890593 5.952480 5.977737 15 H 1.101497 2.169815 2.755808 4.097866 4.814888 16 H 1.105379 2.168224 2.850616 4.155903 4.805435 6 7 8 9 10 6 C 0.000000 7 C 1.397667 0.000000 8 H 2.156567 1.087088 0.000000 9 H 1.086765 2.151241 2.474055 0.000000 10 H 2.157891 3.408863 4.304131 2.489336 0.000000 11 H 3.402474 3.880645 4.967723 4.304623 2.490406 12 H 3.873109 3.401814 4.302882 4.959845 4.299257 13 C 4.297336 2.900846 2.530248 4.917689 6.211781 14 N 4.943375 3.593351 2.896179 5.363524 6.994128 15 H 4.503222 3.329274 3.620504 5.421072 5.879566 16 H 4.434157 3.241554 3.483034 5.323404 5.869062 11 12 13 14 15 11 H 0.000000 12 H 2.472413 0.000000 13 C 5.909903 4.136774 0.000000 14 N 6.955918 5.288666 1.162921 0.000000 15 H 4.814700 2.621132 2.091245 3.152818 0.000000 16 H 4.907652 2.803215 2.089560 3.149305 1.762319 16 16 H 0.000000 Stoichiometry C8H7N Framework group C1[X(C8H7N)] Deg. of freedom 42 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 -1.507995 -1.008625 0.080466 2 6 0 -0.102090 -0.412933 0.033310 3 6 0 0.989140 -1.291932 -0.025248 4 6 0 2.293504 -0.801610 -0.051845 5 6 0 2.523252 0.576639 -0.026660 6 6 0 1.440652 1.455275 0.028530 7 6 0 0.132483 0.964086 0.058509 8 1 0 -0.705477 1.655477 0.098023 9 1 0 1.608681 2.528849 0.044704 10 1 0 3.539617 0.960629 -0.049987 11 1 0 3.130111 -1.495406 -0.098124 12 1 0 0.816768 -2.366486 -0.048200 13 6 0 -2.593408 -0.024942 -0.020563 14 7 0 -3.451341 0.756102 -0.099987 15 1 0 -1.636538 -1.743998 -0.729471 16 1 0 -1.646999 -1.567520 1.023959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3570659 1.0423999 0.8466594 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.0369109362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 4.65D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=64134755. 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) = -363.801762164 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33653 -10.24721 -10.23232 -10.21854 -10.20243 Alpha occ. eigenvalues -- -10.20119 -10.19961 -10.19882 -10.19863 -0.90579 Alpha occ. eigenvalues -- -0.86775 -0.80244 -0.75436 -0.72548 -0.61872 Alpha occ. eigenvalues -- -0.60414 -0.53155 -0.51119 -0.47430 -0.47115 Alpha occ. eigenvalues -- -0.44422 -0.43483 -0.42767 -0.36968 -0.36472 Alpha occ. eigenvalues -- -0.35926 -0.35191 -0.32792 -0.32722 -0.26003 Alpha occ. eigenvalues -- -0.25518 Alpha virt. eigenvalues -- -0.01613 -0.00960 0.02895 0.03957 0.09125 Alpha virt. eigenvalues -- 0.09677 0.12987 0.13379 0.14862 0.16606 Alpha virt. eigenvalues -- 0.17675 0.18721 0.19226 0.24704 0.29081 Alpha virt. eigenvalues -- 0.29585 0.31767 0.34385 0.35423 0.49072 Alpha virt. eigenvalues -- 0.50598 0.50974 0.53530 0.53610 0.54690 Alpha virt. eigenvalues -- 0.55675 0.58475 0.58667 0.60295 0.60507 Alpha virt. eigenvalues -- 0.60590 0.61806 0.62491 0.65840 0.66883 Alpha virt. eigenvalues -- 0.67556 0.69990 0.73572 0.74956 0.79179 Alpha virt. eigenvalues -- 0.81163 0.82397 0.82620 0.83766 0.85017 Alpha virt. eigenvalues -- 0.86447 0.88441 0.89985 0.91630 0.94347 Alpha virt. eigenvalues -- 0.95007 0.98490 1.01007 1.08364 1.09645 Alpha virt. eigenvalues -- 1.11961 1.16300 1.17568 1.20244 1.24774 Alpha virt. eigenvalues -- 1.31160 1.41312 1.41996 1.42277 1.47038 Alpha virt. eigenvalues -- 1.48225 1.50265 1.51691 1.52230 1.56310 Alpha virt. eigenvalues -- 1.60050 1.74269 1.75033 1.77778 1.80399 Alpha virt. eigenvalues -- 1.85524 1.88293 1.90313 1.90842 1.94499 Alpha virt. eigenvalues -- 1.95661 1.96864 2.02386 2.04813 2.07103 Alpha virt. eigenvalues -- 2.11185 2.12785 2.14667 2.16145 2.23557 Alpha virt. eigenvalues -- 2.23987 2.28234 2.29811 2.30376 2.39579 Alpha virt. eigenvalues -- 2.56427 2.58091 2.63743 2.66518 2.70089 Alpha virt. eigenvalues -- 2.73090 2.73231 2.75280 2.77843 2.81871 Alpha virt. eigenvalues -- 2.88933 3.06901 3.23193 3.40133 4.04977 Alpha virt. eigenvalues -- 4.08405 4.10526 4.10855 4.17309 4.31941 Alpha virt. eigenvalues -- 4.33569 4.57649 4.73474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.344181 0.317635 -0.059876 0.005428 0.000409 0.007566 2 C 0.317635 4.681796 0.532290 -0.015994 -0.035450 -0.020825 3 C -0.059876 0.532290 4.949178 0.535893 -0.035718 -0.046325 4 C 0.005428 -0.015994 0.535893 4.854247 0.546145 -0.024560 5 C 0.000409 -0.035450 -0.035718 0.546145 4.847111 0.552349 6 C 0.007566 -0.020825 -0.046325 -0.024560 0.552349 4.875040 7 C -0.066680 0.569058 -0.033050 -0.046702 -0.035783 0.514015 8 H -0.012843 -0.042367 0.005964 0.000265 0.004361 -0.041006 9 H -0.000201 0.003575 0.000941 0.004400 -0.042134 0.357264 10 H 0.000009 0.000763 0.004657 -0.042547 0.359967 -0.042283 11 H -0.000183 0.003789 -0.040084 0.357850 -0.041876 0.004434 12 H -0.008526 -0.053185 0.359507 -0.043399 0.004952 0.000268 13 C 0.270100 -0.029757 0.002537 -0.000183 -0.000005 0.000201 14 N -0.092218 -0.001149 -0.000081 -0.000001 -0.000000 0.000037 15 H 0.351810 -0.026900 -0.004135 -0.000020 0.000025 -0.000136 16 H 0.351569 -0.025844 -0.003922 -0.000099 0.000036 -0.000143 7 8 9 10 11 12 1 C -0.066680 -0.012843 -0.000201 0.000009 -0.000183 -0.008526 2 C 0.569058 -0.042367 0.003575 0.000763 0.003789 -0.053185 3 C -0.033050 0.005964 0.000941 0.004657 -0.040084 0.359507 4 C -0.046702 0.000265 0.004400 -0.042547 0.357850 -0.043399 5 C -0.035783 0.004361 -0.042134 0.359967 -0.041876 0.004952 6 C 0.514015 -0.041006 0.357264 -0.042283 0.004434 0.000268 7 C 4.946644 0.352857 -0.037554 0.004595 0.000864 0.005803 8 H 0.352857 0.562929 -0.004877 -0.000162 0.000017 -0.000147 9 H -0.037554 -0.004877 0.584909 -0.005420 -0.000183 0.000017 10 H 0.004595 -0.000162 -0.005420 0.590862 -0.005336 -0.000179 11 H 0.000864 0.000017 -0.000183 -0.005336 0.590554 -0.005712 12 H 0.005803 -0.000147 0.000017 -0.000179 -0.005712 0.609083 13 C -0.003252 0.013192 0.000006 -0.000000 0.000001 0.000387 14 N -0.002623 0.003731 0.000000 0.000000 -0.000000 0.000002 15 H 0.001732 0.000208 0.000002 -0.000000 -0.000003 0.002843 16 H 0.000204 0.000212 0.000002 -0.000000 -0.000000 0.001545 13 14 15 16 1 C 0.270100 -0.092218 0.351810 0.351569 2 C -0.029757 -0.001149 -0.026900 -0.025844 3 C 0.002537 -0.000081 -0.004135 -0.003922 4 C -0.000183 -0.000001 -0.000020 -0.000099 5 C -0.000005 -0.000000 0.000025 0.000036 6 C 0.000201 0.000037 -0.000136 -0.000143 7 C -0.003252 -0.002623 0.001732 0.000204 8 H 0.013192 0.003731 0.000208 0.000212 9 H 0.000006 0.000000 0.000002 0.000002 10 H -0.000000 0.000000 -0.000000 -0.000000 11 H 0.000001 -0.000000 -0.000003 -0.000000 12 H 0.000387 0.000002 0.002843 0.001545 13 C 4.587238 0.849140 -0.026526 -0.028205 14 N 0.849140 6.724776 -0.000073 -0.000365 15 H -0.026526 -0.000073 0.526741 -0.032283 16 H -0.028205 -0.000365 -0.032283 0.528031 Mulliken charges: 1 1 C -0.408180 2 C 0.142565 3 C -0.167778 4 C -0.130722 5 C -0.124388 6 C -0.135898 7 C -0.170127 8 H 0.157665 9 H 0.139253 10 H 0.135074 11 H 0.135868 12 H 0.126738 13 C 0.365126 14 N -0.481177 15 H 0.206715 16 H 0.209263 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007798 2 C 0.142565 3 C -0.041040 4 C 0.005146 5 C 0.010687 6 C 0.003355 7 C -0.012462 13 C 0.365126 14 N -0.481177 Electronic spatial extent (au): = 1289.9696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0647 Y= -2.2701 Z= 0.2601 Tot= 3.8228 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1821 YY= -46.7095 ZZ= -53.8558 XY= 7.0371 XZ= -1.0248 YZ= 0.2583 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2663 YY= 7.2063 ZZ= 0.0600 XY= 7.0371 XZ= -1.0248 YZ= 0.2583 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 74.1552 YYY= -2.5904 ZZZ= 0.4844 XYY= 6.3132 XXY= -21.4005 XXZ= 1.8938 XZZ= -6.2461 YZZ= -2.0785 YYZ= 0.1528 XYZ= -0.2667 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1488.0343 YYYY= -351.0049 ZZZZ= -61.3909 XXXY= 76.0551 XXXZ= -11.4124 YYYX= 12.5112 YYYZ= 1.6548 ZZZX= -0.6618 ZZZY= -0.9155 XXYY= -280.9705 XXZZ= -237.5914 YYZZ= -75.7165 XXYZ= 2.5942 YYXZ= -1.0529 ZZXY= 2.8999 N-N= 3.720369109362D+02 E-N=-1.586703117894D+03 KE= 3.602119935323D+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 0.001129777 -0.002304452 -0.001774154 2 6 0.001090270 0.000565704 0.000025600 3 6 -0.000729927 -0.000302547 -0.000421418 4 6 0.000056731 0.000327786 0.000121917 5 6 -0.000575910 -0.000246046 -0.000392779 6 6 0.000689306 0.000212887 0.000232128 7 6 0.000065575 -0.000123719 0.000103640 8 1 0.000551035 0.000011874 0.000309694 9 1 0.000173032 -0.000108594 0.000004026 10 1 -0.000112434 0.000053635 -0.000177877 11 1 -0.000742400 -0.000060235 -0.000362278 12 1 -0.000301086 0.000024303 0.000008420 13 6 -0.003091720 0.000783153 -0.001936418 14 7 0.005133346 -0.000746341 0.002400120 15 1 -0.001653605 -0.001660293 0.000828418 16 1 -0.001681990 0.003572886 0.001030958 ------------------------------------------------------------------- Cartesian Forces: Max 0.005133346 RMS 0.001322984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005714508 RMS 0.000962243 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00401 0.01410 0.02089 0.02116 0.02123 Eigenvalues --- 0.02130 0.02132 0.02138 0.02144 0.02152 Eigenvalues --- 0.04828 0.04828 0.06549 0.07545 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.22300 0.23479 Eigenvalues --- 0.24999 0.29644 0.33094 0.33517 0.34983 Eigenvalues --- 0.35063 0.35151 0.35189 0.35193 0.35942 Eigenvalues --- 0.41762 0.41978 0.45608 0.46072 0.46185 Eigenvalues --- 0.46504 1.25901 RFO step: Lambda=-1.33545830D-04 EMin= 4.00508535D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00375756 RMS(Int)= 0.00000911 Iteration 2 RMS(Cart)= 0.00001440 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88679 -0.00055 0.00000 -0.00185 -0.00185 2.88494 R2 2.77472 -0.00203 0.00000 -0.00565 -0.00565 2.76907 R3 2.08153 -0.00247 0.00000 -0.00738 -0.00738 2.07415 R4 2.08886 -0.00406 0.00000 -0.01228 -0.01228 2.07659 R5 2.65024 -0.00142 0.00000 -0.00315 -0.00315 2.64708 R6 2.64010 -0.00027 0.00000 -0.00058 -0.00058 2.63952 R7 2.63377 -0.00023 0.00000 -0.00049 -0.00049 2.63328 R8 2.05703 -0.00026 0.00000 -0.00074 -0.00074 2.05629 R9 2.64088 -0.00036 0.00000 -0.00077 -0.00077 2.64011 R10 2.05573 -0.00083 0.00000 -0.00235 -0.00235 2.05337 R11 2.63687 -0.00127 0.00000 -0.00274 -0.00274 2.63413 R12 2.05363 -0.00018 0.00000 -0.00052 -0.00052 2.05311 R13 2.64121 -0.00037 0.00000 -0.00080 -0.00080 2.64040 R14 2.05369 -0.00014 0.00000 -0.00041 -0.00041 2.05328 R15 2.05430 -0.00063 0.00000 -0.00180 -0.00180 2.05250 R16 2.19760 -0.00571 0.00000 -0.00454 -0.00454 2.19306 A1 2.00089 0.00064 0.00000 0.00270 0.00269 2.00358 A2 1.92307 -0.00025 0.00000 -0.00216 -0.00216 1.92091 A3 1.91691 0.00049 0.00000 0.00428 0.00427 1.92118 A4 1.88641 -0.00045 0.00000 -0.00412 -0.00412 1.88229 A5 1.88021 -0.00041 0.00000 -0.00078 -0.00079 1.87942 A6 1.84979 -0.00009 0.00000 -0.00019 -0.00019 1.84960 A7 2.06346 -0.00000 0.00000 -0.00000 -0.00000 2.06346 A8 2.13923 0.00013 0.00000 0.00054 0.00054 2.13977 A9 2.08044 -0.00013 0.00000 -0.00057 -0.00057 2.07987 A10 2.10424 -0.00010 0.00000 -0.00046 -0.00047 2.10377 A11 2.09022 -0.00011 0.00000 -0.00074 -0.00074 2.08948 A12 2.08873 0.00021 0.00000 0.00121 0.00121 2.08994 A13 2.09494 0.00023 0.00000 0.00106 0.00105 2.09600 A14 2.08999 -0.00009 0.00000 -0.00038 -0.00038 2.08961 A15 2.09824 -0.00014 0.00000 -0.00065 -0.00066 2.09758 A16 2.08768 -0.00013 0.00000 -0.00059 -0.00059 2.08709 A17 2.09653 0.00017 0.00000 0.00097 0.00097 2.09750 A18 2.09898 -0.00004 0.00000 -0.00038 -0.00038 2.09860 A19 2.10102 -0.00011 0.00000 -0.00052 -0.00052 2.10050 A20 2.09748 -0.00004 0.00000 -0.00034 -0.00034 2.09713 A21 2.08468 0.00015 0.00000 0.00087 0.00087 2.08555 A22 2.09804 0.00025 0.00000 0.00111 0.00111 2.09914 A23 2.09220 -0.00011 0.00000 -0.00043 -0.00043 2.09177 A24 2.09294 -0.00014 0.00000 -0.00068 -0.00068 2.09226 A25 3.13933 -0.00010 0.00000 -0.00201 -0.00201 3.13732 A26 3.14202 0.00027 0.00000 0.00549 0.00549 3.14751 D1 -3.02073 0.00019 0.00000 0.00508 0.00508 -3.01564 D2 0.13118 0.00024 0.00000 0.00876 0.00876 0.13994 D3 -0.88840 -0.00013 0.00000 -0.00006 -0.00006 -0.88847 D4 2.26350 -0.00007 0.00000 0.00361 0.00361 2.26712 D5 1.14298 -0.00010 0.00000 0.00096 0.00095 1.14393 D6 -1.98830 -0.00004 0.00000 0.00464 0.00463 -1.98367 D7 -3.12646 -0.00002 0.00000 -0.00011 -0.00011 -3.12657 D8 0.01305 0.00004 0.00000 0.00268 0.00268 0.01573 D9 0.00517 -0.00007 0.00000 -0.00365 -0.00365 0.00153 D10 -3.13850 -0.00001 0.00000 -0.00086 -0.00086 -3.13936 D11 3.12875 -0.00003 0.00000 -0.00221 -0.00221 3.12654 D12 -0.01661 -0.00002 0.00000 -0.00184 -0.00184 -0.01845 D13 -0.00243 0.00002 0.00000 0.00149 0.00149 -0.00094 D14 3.13539 0.00003 0.00000 0.00186 0.00186 3.13726 D15 -0.00538 0.00009 0.00000 0.00466 0.00466 -0.00072 D16 -3.14072 0.00001 0.00000 0.00051 0.00051 -3.14021 D17 3.13830 0.00004 0.00000 0.00187 0.00187 3.14017 D18 0.00296 -0.00005 0.00000 -0.00228 -0.00228 0.00067 D19 0.00279 -0.00008 0.00000 -0.00348 -0.00348 -0.00068 D20 -3.13878 -0.00004 0.00000 -0.00174 -0.00173 -3.14051 D21 3.13811 0.00001 0.00000 0.00070 0.00070 3.13880 D22 -0.00347 0.00005 0.00000 0.00244 0.00244 -0.00103 D23 -0.00008 0.00003 0.00000 0.00135 0.00135 0.00127 D24 -3.13756 -0.00003 0.00000 -0.00143 -0.00143 -3.13899 D25 3.14150 -0.00001 0.00000 -0.00040 -0.00040 3.14110 D26 0.00401 -0.00007 0.00000 -0.00318 -0.00317 0.00084 D27 -0.00009 -0.00000 0.00000 -0.00037 -0.00037 -0.00045 D28 -3.13791 -0.00001 0.00000 -0.00074 -0.00074 -3.13865 D29 3.13743 0.00005 0.00000 0.00239 0.00239 3.13981 D30 -0.00040 0.00004 0.00000 0.00202 0.00202 0.00162 Item Value Threshold Converged? Maximum Force 0.005715 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.013336 0.001800 NO RMS Displacement 0.003759 0.001200 NO Predicted change in Energy=-6.682264D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000712 -0.002781 0.001143 2 6 0 -0.000057 0.000304 1.527787 3 6 0 1.234416 -0.000140 2.189793 4 6 0 1.291203 -0.015441 3.582025 5 6 0 0.111976 -0.029646 4.331073 6 6 0 -1.118873 -0.027574 3.676833 7 6 0 -1.176363 -0.012939 2.280852 8 1 0 -2.139607 -0.008654 1.779017 9 1 0 -2.041802 -0.036096 4.250170 10 1 0 0.154616 -0.040570 5.416642 11 1 0 2.255966 -0.014291 4.081953 12 1 0 2.156383 0.012225 1.611975 13 6 0 -1.320422 0.164980 -0.613192 14 7 0 -2.368249 0.290795 -1.095928 15 1 0 0.650436 0.795687 -0.377229 16 1 0 0.425086 -0.943661 -0.374338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526647 0.000000 3 C 2.513113 1.400777 0.000000 4 C 3.806826 2.426416 1.393474 0.000000 5 C 4.331480 2.805684 2.417813 1.397086 0.000000 6 C 3.842083 2.423000 2.783883 2.411970 1.393924 7 C 2.565021 1.396775 2.412532 2.789613 2.421468 8 H 2.781321 2.154268 3.398947 3.875737 3.403389 9 H 4.713957 3.403148 3.870407 3.399378 2.155307 10 H 5.417858 3.892144 3.402962 2.158305 1.086460 11 H 4.663233 3.407876 2.150357 1.086599 2.158469 12 H 2.692223 2.158116 1.088141 2.151836 3.402182 13 C 1.465328 2.520768 3.796207 4.944996 5.151252 14 N 2.625830 3.546350 4.884649 5.947152 5.975495 15 H 1.097593 2.164454 2.750268 4.091968 4.810324 16 H 1.098883 2.165616 2.849564 4.155065 4.803577 6 7 8 9 10 6 C 0.000000 7 C 1.397242 0.000000 8 H 2.154985 1.086137 0.000000 9 H 1.086548 2.151217 2.473239 0.000000 10 H 2.156125 3.406677 4.300789 2.486952 0.000000 11 H 3.399093 3.876190 4.962318 4.301114 2.489530 12 H 3.872018 3.399298 4.299287 4.958545 4.299459 13 C 4.299072 2.903084 2.534537 4.920682 6.211029 14 N 4.943839 3.593812 2.899527 5.366021 6.992010 15 H 4.499292 3.325126 3.616725 5.417825 5.874870 16 H 4.431141 3.237424 3.476899 5.319331 5.867212 11 12 13 14 15 11 H 0.000000 12 H 2.472126 0.000000 13 C 5.904835 4.130723 0.000000 14 N 6.948877 5.280401 1.160519 0.000000 15 H 4.808127 2.615076 2.082727 3.143868 0.000000 16 H 4.906565 2.802954 2.081570 3.138040 1.753887 16 16 H 0.000000 Stoichiometry C8H7N Framework group C1[X(C8H7N)] Deg. of freedom 42 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 -1.508767 -1.004418 0.084234 2 6 0 -0.102756 -0.411777 0.033626 3 6 0 0.985479 -1.291846 -0.024665 4 6 0 2.290220 -0.803447 -0.054457 5 6 0 2.523434 0.573766 -0.027147 6 6 0 1.443690 1.453541 0.029163 7 6 0 0.135251 0.964322 0.059759 8 1 0 -0.700489 1.656814 0.100849 9 1 0 1.614222 2.526452 0.048346 10 1 0 3.540106 0.956114 -0.051332 11 1 0 3.124572 -1.497990 -0.100965 12 1 0 0.810291 -2.365549 -0.047518 13 6 0 -2.592951 -0.024557 -0.023481 14 7 0 -3.448837 0.755272 -0.101786 15 1 0 -1.637247 -1.738245 -0.721806 16 1 0 -1.651207 -1.558008 1.022740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3664157 1.0432386 0.8475868 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.3341907273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 4.63D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93499/Gau-41515.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000138 0.000006 0.000494 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=64134755. 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) = -363.801826484 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0098 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 -0.000113825 -0.000018917 -0.000163596 2 6 0.000126920 -0.000040568 -0.000071943 3 6 -0.000001973 0.000080598 0.000008277 4 6 0.000086905 -0.000066344 0.000092616 5 6 0.000111481 0.000016949 0.000020948 6 6 -0.000119700 0.000015409 -0.000068273 7 6 -0.000102696 -0.000052101 -0.000004640 8 1 -0.000051928 0.000029499 -0.000038587 9 1 -0.000029072 -0.000014284 -0.000019028 10 1 0.000034614 0.000025817 0.000010586 11 1 0.000045127 -0.000004598 0.000023371 12 1 0.000033597 0.000013038 0.000020449 13 6 -0.000183182 -0.000223515 0.000090351 14 7 0.000025311 0.000115395 -0.000057027 15 1 0.000172265 0.000103665 0.000076774 16 1 -0.000033844 0.000019956 0.000079723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223515 RMS 0.000080576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241610 RMS 0.000067507 Search for a local minimum. Step number 2 out of a maximum of 82 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 1 2 DE= -6.43D-05 DEPred=-6.68D-05 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 5.0454D-01 7.5367D-02 Trust test= 9.63D-01 RLast= 2.51D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00398 0.01413 0.02090 0.02116 0.02123 Eigenvalues --- 0.02130 0.02133 0.02136 0.02151 0.02152 Eigenvalues --- 0.04826 0.04931 0.06557 0.07541 0.15919 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16158 0.21998 0.22046 0.22332 0.23495 Eigenvalues --- 0.24987 0.29608 0.32341 0.33844 0.34985 Eigenvalues --- 0.35085 0.35184 0.35191 0.35228 0.36238 Eigenvalues --- 0.41763 0.41968 0.45784 0.46076 0.46325 Eigenvalues --- 0.46949 1.25071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.97252602D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04068 -0.04068 Iteration 1 RMS(Cart)= 0.00281887 RMS(Int)= 0.00000676 Iteration 2 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88494 -0.00003 -0.00008 -0.00005 -0.00012 2.88482 R2 2.76907 0.00012 -0.00023 0.00042 0.00019 2.76926 R3 2.07415 0.00015 -0.00030 0.00058 0.00028 2.07443 R4 2.07659 -0.00006 -0.00050 0.00008 -0.00042 2.07617 R5 2.64708 0.00014 -0.00013 0.00035 0.00022 2.64731 R6 2.63952 0.00006 -0.00002 0.00014 0.00012 2.63964 R7 2.63328 0.00006 -0.00002 0.00014 0.00012 2.63341 R8 2.05629 0.00002 -0.00003 0.00006 0.00003 2.05632 R9 2.64011 0.00002 -0.00003 0.00005 0.00002 2.64013 R10 2.05337 0.00005 -0.00010 0.00019 0.00009 2.05346 R11 2.63413 0.00022 -0.00011 0.00051 0.00040 2.63453 R12 2.05311 0.00001 -0.00002 0.00004 0.00002 2.05313 R13 2.64040 0.00000 -0.00003 0.00002 -0.00001 2.64039 R14 2.05328 0.00001 -0.00002 0.00005 0.00003 2.05331 R15 2.05250 0.00006 -0.00007 0.00021 0.00014 2.05264 R16 2.19306 0.00001 -0.00018 0.00010 -0.00008 2.19298 A1 2.00358 -0.00002 0.00011 -0.00007 0.00004 2.00362 A2 1.92091 -0.00016 -0.00009 -0.00089 -0.00098 1.91993 A3 1.92118 -0.00007 0.00017 -0.00063 -0.00046 1.92072 A4 1.88229 0.00014 -0.00017 0.00117 0.00101 1.88330 A5 1.87942 0.00004 -0.00003 0.00021 0.00018 1.87960 A6 1.84960 0.00008 -0.00001 0.00029 0.00028 1.84988 A7 2.06346 0.00010 -0.00000 0.00041 0.00041 2.06387 A8 2.13977 -0.00014 0.00002 -0.00055 -0.00053 2.13924 A9 2.07987 0.00004 -0.00002 0.00015 0.00013 2.08001 A10 2.10377 0.00003 -0.00002 0.00014 0.00012 2.10389 A11 2.08948 0.00002 -0.00003 0.00017 0.00014 2.08961 A12 2.08994 -0.00005 0.00005 -0.00031 -0.00026 2.08968 A13 2.09600 -0.00007 0.00004 -0.00033 -0.00028 2.09571 A14 2.08961 0.00004 -0.00002 0.00016 0.00015 2.08975 A15 2.09758 0.00003 -0.00003 0.00016 0.00013 2.09771 A16 2.08709 0.00004 -0.00002 0.00021 0.00019 2.08727 A17 2.09750 -0.00006 0.00004 -0.00033 -0.00029 2.09721 A18 2.09860 0.00001 -0.00002 0.00012 0.00010 2.09870 A19 2.10050 0.00001 -0.00002 0.00007 0.00004 2.10054 A20 2.09713 0.00003 -0.00001 0.00018 0.00016 2.09729 A21 2.08555 -0.00004 0.00004 -0.00024 -0.00021 2.08535 A22 2.09914 -0.00005 0.00004 -0.00025 -0.00020 2.09894 A23 2.09177 0.00001 -0.00002 0.00005 0.00004 2.09181 A24 2.09226 0.00004 -0.00003 0.00019 0.00016 2.09243 A25 3.13732 0.00015 -0.00008 0.00307 0.00299 3.14031 A26 3.14751 -0.00024 0.00022 -0.00492 -0.00469 3.14281 D1 -3.01564 0.00000 0.00021 0.00369 0.00389 -3.01175 D2 0.13994 -0.00001 0.00036 0.00276 0.00312 0.14306 D3 -0.88847 0.00005 -0.00000 0.00449 0.00449 -0.88398 D4 2.26712 0.00004 0.00015 0.00357 0.00371 2.27083 D5 1.14393 0.00001 0.00004 0.00394 0.00398 1.14791 D6 -1.98367 -0.00000 0.00019 0.00302 0.00321 -1.98046 D7 -3.12657 0.00000 -0.00000 -0.00006 -0.00007 -3.12663 D8 0.01573 -0.00000 0.00011 -0.00039 -0.00028 0.01545 D9 0.00153 0.00001 -0.00015 0.00082 0.00067 0.00220 D10 -3.13936 0.00001 -0.00003 0.00050 0.00046 -3.13890 D11 3.12654 0.00002 -0.00009 0.00087 0.00078 3.12731 D12 -0.01845 -0.00000 -0.00008 -0.00003 -0.00011 -0.01856 D13 -0.00094 0.00000 0.00006 -0.00007 -0.00001 -0.00095 D14 3.13726 -0.00002 0.00008 -0.00096 -0.00089 3.13637 D15 -0.00072 -0.00003 0.00019 -0.00128 -0.00109 -0.00181 D16 -3.14021 -0.00000 0.00002 -0.00027 -0.00025 -3.14046 D17 3.14017 -0.00002 0.00008 -0.00096 -0.00088 3.13929 D18 0.00067 0.00000 -0.00009 0.00006 -0.00003 0.00064 D19 -0.00068 0.00002 -0.00014 0.00097 0.00083 0.00015 D20 -3.14051 0.00002 -0.00007 0.00113 0.00105 -3.13946 D21 3.13880 0.00000 0.00003 -0.00005 -0.00002 3.13878 D22 -0.00103 0.00000 0.00010 0.00011 0.00020 -0.00082 D23 0.00127 -0.00001 0.00005 -0.00022 -0.00017 0.00110 D24 -3.13899 -0.00001 -0.00006 -0.00021 -0.00027 -3.13926 D25 3.14110 -0.00001 -0.00002 -0.00038 -0.00039 3.14071 D26 0.00084 -0.00001 -0.00013 -0.00036 -0.00049 0.00035 D27 -0.00045 -0.00001 -0.00001 -0.00023 -0.00024 -0.00070 D28 -3.13865 0.00001 -0.00003 0.00067 0.00064 -3.13801 D29 3.13981 -0.00001 0.00010 -0.00024 -0.00014 3.13967 D30 0.00162 0.00002 0.00008 0.00065 0.00074 0.00236 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.016188 0.001800 NO RMS Displacement 0.002819 0.001200 NO Predicted change in Energy=-1.486337D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001402 -0.004637 0.001220 2 6 0 -0.000086 -0.001245 1.527798 3 6 0 1.234510 0.000601 2.189822 4 6 0 1.291542 -0.014239 3.582114 5 6 0 0.112228 -0.028952 4.331036 6 6 0 -1.118849 -0.028857 3.676771 7 6 0 -1.176501 -0.015487 2.280791 8 1 0 -2.139785 -0.012137 1.778868 9 1 0 -2.041840 -0.038040 4.250030 10 1 0 0.155053 -0.038526 5.416621 11 1 0 2.256350 -0.011536 4.082052 12 1 0 2.156532 0.014196 1.612086 13 6 0 -1.321080 0.165842 -0.612676 14 7 0 -2.366884 0.299361 -1.097618 15 1 0 0.652094 0.792361 -0.376635 16 1 0 0.422117 -0.946508 -0.373704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526583 0.000000 3 C 2.513461 1.400895 0.000000 4 C 3.807177 2.426661 1.393538 0.000000 5 C 4.331375 2.805624 2.417682 1.397098 0.000000 6 C 3.841738 2.422906 2.783915 2.412293 1.394135 7 C 2.564648 1.396836 2.412780 2.790104 2.421675 8 H 2.780786 2.154405 3.399251 3.876300 3.403734 9 H 4.713480 3.403036 3.870455 3.399723 2.155610 10 H 5.417767 3.892095 3.402791 2.158151 1.086472 11 H 4.663763 3.408199 2.150544 1.086646 2.158600 12 H 2.692940 2.158320 1.088158 2.151749 3.402018 13 C 1.465429 2.520828 3.796359 4.945147 5.150981 14 N 2.625903 3.547521 4.885341 5.948304 5.976962 15 H 1.097742 2.163796 2.748234 4.090377 4.809176 16 H 1.098661 2.165061 2.851081 4.156142 4.803386 6 7 8 9 10 6 C 0.000000 7 C 1.397235 0.000000 8 H 2.155140 1.086210 0.000000 9 H 1.086565 2.151098 2.473238 0.000000 10 H 2.156385 3.406905 4.301189 2.487424 0.000000 11 H 3.399488 3.876729 4.962928 4.301553 2.489428 12 H 3.872066 3.399582 4.299633 4.958609 4.299207 13 C 4.298624 2.902746 2.534055 4.920058 6.210729 14 N 4.945717 3.595801 2.902202 5.368131 6.993543 15 H 4.498970 3.325400 3.617733 5.417829 5.873605 16 H 4.429786 3.235540 3.474184 5.317454 5.867164 11 12 13 14 15 11 H 0.000000 12 H 2.472116 0.000000 13 C 5.905078 4.131144 0.000000 14 N 6.949815 5.280636 1.160475 0.000000 15 H 4.806223 2.612257 2.083664 3.142785 0.000000 16 H 4.908395 2.806156 2.081626 3.139231 1.754014 16 16 H 0.000000 Stoichiometry C8H7N Framework group C1[X(C8H7N)] Deg. of freedom 42 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 -1.508738 -1.003688 0.087375 2 6 0 -0.102571 -0.411677 0.035688 3 6 0 0.985591 -1.291814 -0.025716 4 6 0 2.290448 -0.803614 -0.056687 5 6 0 2.523561 0.573616 -0.028760 6 6 0 1.443829 1.453556 0.030350 7 6 0 0.135395 0.964471 0.062925 8 1 0 -0.700372 1.656948 0.105588 9 1 0 1.614312 2.526478 0.050285 10 1 0 3.540253 0.955817 -0.054852 11 1 0 3.124729 -1.498167 -0.105381 12 1 0 0.810427 -2.365509 -0.049886 13 6 0 -2.592676 -0.023613 -0.022234 14 7 0 -3.450169 0.753643 -0.107567 15 1 0 -1.636270 -1.739356 -0.717339 16 1 0 -1.650939 -1.555144 1.026913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3669677 1.0428607 0.8474697 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.3158538278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 4.63D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93499/Gau-41515.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 -0.000002 -0.000029 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=64134755. 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) = -363.801827453 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0098 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 -0.000083110 -0.000090148 0.000018473 2 6 0.000094734 0.000032648 0.000021073 3 6 -0.000040409 0.000006901 -0.000023225 4 6 -0.000012389 0.000007914 0.000026887 5 6 0.000016912 -0.000009447 -0.000003872 6 6 -0.000023271 -0.000004145 -0.000010300 7 6 -0.000015177 -0.000028807 0.000038619 8 1 -0.000010179 0.000006779 -0.000006472 9 1 -0.000000084 0.000000033 0.000005421 10 1 0.000000763 0.000002932 0.000006056 11 1 0.000009401 -0.000001320 0.000003860 12 1 0.000009321 0.000001834 -0.000002510 13 6 0.000144067 0.000210221 -0.000028674 14 7 -0.000123889 -0.000081544 -0.000010748 15 1 -0.000006720 0.000033476 -0.000027059 16 1 0.000040030 -0.000087328 -0.000007527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210221 RMS 0.000052472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200174 RMS 0.000035310 Search for a local minimum. Step number 3 out of a maximum of 82 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 1 2 3 DE= -9.69D-07 DEPred=-1.49D-06 R= 6.52D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 5.0454D-01 3.3844D-02 Trust test= 6.52D-01 RLast= 1.13D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00325 0.01418 0.02083 0.02102 0.02116 Eigenvalues --- 0.02128 0.02132 0.02137 0.02147 0.02152 Eigenvalues --- 0.04818 0.06374 0.07450 0.08793 0.15671 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16366 0.21930 0.22033 0.22411 0.23563 Eigenvalues --- 0.24452 0.29807 0.33106 0.33760 0.34986 Eigenvalues --- 0.35082 0.35169 0.35190 0.35196 0.36142 Eigenvalues --- 0.41763 0.41978 0.45850 0.46027 0.46328 Eigenvalues --- 0.46404 1.25969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.70183045D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50977 -0.41041 -0.09936 Iteration 1 RMS(Cart)= 0.00167861 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88482 0.00006 -0.00025 0.00036 0.00012 2.88494 R2 2.76926 0.00001 -0.00046 0.00053 0.00007 2.76933 R3 2.07443 0.00003 -0.00059 0.00072 0.00013 2.07456 R4 2.07617 0.00009 -0.00143 0.00154 0.00011 2.07628 R5 2.64731 -0.00002 -0.00020 0.00021 0.00001 2.64732 R6 2.63964 0.00005 0.00000 0.00011 0.00011 2.63975 R7 2.63341 0.00003 0.00001 0.00007 0.00008 2.63348 R8 2.05632 0.00001 -0.00006 0.00008 0.00003 2.05635 R9 2.64013 -0.00000 -0.00007 0.00006 -0.00000 2.64013 R10 2.05346 0.00001 -0.00019 0.00023 0.00004 2.05351 R11 2.63453 0.00001 -0.00007 0.00018 0.00011 2.63464 R12 2.05313 0.00001 -0.00004 0.00006 0.00002 2.05315 R13 2.64039 -0.00000 -0.00009 0.00008 -0.00001 2.64038 R14 2.05331 0.00000 -0.00002 0.00004 0.00001 2.05332 R15 2.05264 0.00001 -0.00011 0.00017 0.00006 2.05270 R16 2.19298 0.00011 -0.00049 0.00054 0.00004 2.19302 A1 2.00362 0.00002 0.00029 -0.00023 0.00006 2.00367 A2 1.91993 0.00001 -0.00071 0.00048 -0.00023 1.91970 A3 1.92072 -0.00003 0.00019 -0.00034 -0.00015 1.92057 A4 1.88330 -0.00005 0.00010 -0.00025 -0.00015 1.88315 A5 1.87960 0.00003 0.00001 0.00031 0.00033 1.87993 A6 1.84988 0.00001 0.00012 0.00004 0.00016 1.85004 A7 2.06387 0.00004 0.00021 0.00000 0.00021 2.06407 A8 2.13924 -0.00002 -0.00022 0.00002 -0.00020 2.13904 A9 2.08001 -0.00001 0.00001 -0.00002 -0.00001 2.07999 A10 2.10389 0.00000 0.00002 0.00002 0.00004 2.10393 A11 2.08961 0.00000 -0.00000 0.00005 0.00004 2.08966 A12 2.08968 -0.00000 -0.00001 -0.00007 -0.00008 2.08960 A13 2.09571 0.00001 -0.00004 -0.00001 -0.00005 2.09566 A14 2.08975 -0.00000 0.00004 -0.00001 0.00003 2.08978 A15 2.09771 -0.00000 0.00000 0.00002 0.00003 2.09774 A16 2.08727 0.00000 0.00004 0.00001 0.00004 2.08731 A17 2.09721 -0.00000 -0.00005 -0.00002 -0.00007 2.09715 A18 2.09870 -0.00000 0.00001 0.00001 0.00002 2.09872 A19 2.10054 -0.00001 -0.00003 0.00001 -0.00002 2.10052 A20 2.09729 -0.00000 0.00005 -0.00002 0.00003 2.09733 A21 2.08535 0.00001 -0.00002 0.00000 -0.00001 2.08533 A22 2.09894 0.00001 0.00001 -0.00001 -0.00000 2.09894 A23 2.09181 -0.00001 -0.00002 0.00000 -0.00002 2.09179 A24 2.09243 -0.00000 0.00002 0.00001 0.00002 2.09245 A25 3.14031 -0.00010 0.00132 -0.00227 -0.00095 3.13936 A26 3.14281 0.00020 -0.00185 0.00393 0.00209 3.14490 D1 -3.01175 0.00003 0.00249 0.00115 0.00364 -3.00811 D2 0.14306 0.00004 0.00246 0.00138 0.00384 0.14690 D3 -0.88398 -0.00001 0.00228 0.00103 0.00332 -0.88066 D4 2.27083 0.00000 0.00225 0.00126 0.00351 2.27434 D5 1.14791 0.00000 0.00212 0.00117 0.00329 1.15120 D6 -1.98046 0.00001 0.00210 0.00139 0.00349 -1.97697 D7 -3.12663 0.00001 -0.00004 0.00029 0.00025 -3.12638 D8 0.01545 0.00001 0.00012 0.00011 0.00023 0.01568 D9 0.00220 -0.00000 -0.00002 0.00008 0.00006 0.00226 D10 -3.13890 -0.00000 0.00015 -0.00011 0.00004 -3.13886 D11 3.12731 -0.00001 0.00018 -0.00036 -0.00018 3.12713 D12 -0.01856 -0.00001 -0.00024 -0.00017 -0.00040 -0.01896 D13 -0.00095 -0.00000 0.00014 -0.00013 0.00002 -0.00093 D14 3.13637 -0.00000 -0.00027 0.00006 -0.00020 3.13616 D15 -0.00181 0.00000 -0.00009 -0.00002 -0.00012 -0.00193 D16 -3.14046 0.00000 -0.00007 0.00005 -0.00003 -3.14049 D17 3.13929 0.00000 -0.00026 0.00016 -0.00010 3.13919 D18 0.00064 -0.00000 -0.00024 0.00023 -0.00001 0.00063 D19 0.00015 -0.00000 0.00008 0.00002 0.00010 0.00025 D20 -3.13946 -0.00000 0.00037 -0.00013 0.00023 -3.13923 D21 3.13878 -0.00000 0.00006 -0.00005 0.00001 3.13879 D22 -0.00082 0.00000 0.00035 -0.00020 0.00014 -0.00068 D23 0.00110 0.00000 0.00005 -0.00007 -0.00003 0.00107 D24 -3.13926 0.00000 -0.00028 0.00026 -0.00002 -3.13928 D25 3.14071 -0.00000 -0.00024 0.00008 -0.00016 3.14055 D26 0.00035 -0.00000 -0.00057 0.00041 -0.00016 0.00019 D27 -0.00070 0.00000 -0.00016 0.00013 -0.00003 -0.00073 D28 -3.13801 0.00000 0.00025 -0.00006 0.00019 -3.13782 D29 3.13967 0.00000 0.00016 -0.00020 -0.00004 3.13963 D30 0.00236 0.00000 0.00058 -0.00039 0.00019 0.00254 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.006058 0.001800 NO RMS Displacement 0.001678 0.001200 NO Predicted change in Energy=-4.343155D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001502 -0.005579 0.001088 2 6 0 0.000021 -0.001637 1.527725 3 6 0 1.234574 0.001291 2.189837 4 6 0 1.291577 -0.013310 3.582174 5 6 0 0.112214 -0.028724 4.331003 6 6 0 -1.118888 -0.029689 3.676664 7 6 0 -1.176474 -0.016648 2.280683 8 1 0 -2.139747 -0.013947 1.778671 9 1 0 -2.041919 -0.039446 4.249865 10 1 0 0.155030 -0.037894 5.416602 11 1 0 2.256374 -0.009791 4.082176 12 1 0 2.156663 0.015530 1.612195 13 6 0 -1.320748 0.168585 -0.612790 14 7 0 -2.366868 0.302567 -1.096976 15 1 0 0.654136 0.789676 -0.376926 16 1 0 0.419555 -0.948786 -0.373415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526644 0.000000 3 C 2.513674 1.400901 0.000000 4 C 3.807400 2.426729 1.393580 0.000000 5 C 4.331471 2.805653 2.417682 1.397096 0.000000 6 C 3.841744 2.422950 2.783955 2.412372 1.394193 7 C 2.564612 1.396893 2.412826 2.790191 2.421710 8 H 2.780641 2.154468 3.399314 3.876417 3.403814 9 H 4.713444 3.403086 3.870502 3.399807 2.155688 10 H 5.417872 3.892133 3.402788 2.158117 1.086481 11 H 4.664044 3.408286 2.150615 1.086668 2.158632 12 H 2.693286 2.158363 1.088173 2.151749 3.402006 13 C 1.465465 2.520954 3.796363 4.945205 5.151058 14 N 2.625957 3.547359 4.885109 5.947978 5.976501 15 H 1.097810 2.163733 2.747131 4.089693 4.809164 16 H 1.098718 2.165049 2.852572 4.157190 4.803387 6 7 8 9 10 6 C 0.000000 7 C 1.397230 0.000000 8 H 2.155175 1.086241 0.000000 9 H 1.086572 2.151091 2.473261 0.000000 10 H 2.156459 3.406955 4.301292 2.487542 0.000000 11 H 3.399593 3.876838 4.963067 4.301665 2.489403 12 H 3.872120 3.399663 4.299735 4.958671 4.299174 13 C 4.298776 2.902982 2.534396 4.920241 6.210806 14 N 4.945249 3.595485 2.901915 5.367613 6.993037 15 H 4.499619 3.326285 3.619142 5.418796 5.873580 16 H 4.428848 3.234258 3.472093 5.316058 5.867197 11 12 13 14 15 11 H 0.000000 12 H 2.472123 0.000000 13 C 5.905110 4.131146 0.000000 14 N 6.949500 5.280561 1.160497 0.000000 15 H 4.805196 2.610266 2.083639 3.143598 0.000000 16 H 4.909981 2.808932 2.081940 3.139041 1.754221 16 16 H 0.000000 Stoichiometry C8H7N Framework group C1[X(C8H7N)] Deg. of freedom 42 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 -1.508837 -1.003653 0.089329 2 6 0 -0.102581 -0.411792 0.036569 3 6 0 0.985590 -1.291831 -0.026175 4 6 0 2.290452 -0.803571 -0.057857 5 6 0 2.523484 0.573661 -0.029446 6 6 0 1.443726 1.453574 0.030980 7 6 0 0.135347 0.964409 0.064356 8 1 0 -0.700465 1.656828 0.107865 9 1 0 1.614159 2.526504 0.051323 10 1 0 3.540154 0.955892 -0.056309 11 1 0 3.124746 -1.498072 -0.107563 12 1 0 0.810515 -2.365545 -0.050824 13 6 0 -2.592790 -0.023932 -0.023731 14 7 0 -3.449764 0.753897 -0.109347 15 1 0 -1.635863 -1.741472 -0.713587 16 1 0 -1.651241 -1.552603 1.030369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3660735 1.0429006 0.8475166 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.3100008997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 4.63D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93499/Gau-41515.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000056 0.000004 0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=64134755. 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) = -363.801828076 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0098 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 0.000000838 0.000043417 0.000015102 2 6 0.000034619 0.000047019 0.000032218 3 6 -0.000029211 -0.000001168 -0.000029709 4 6 -0.000034058 0.000009777 0.000005465 5 6 -0.000000965 -0.000007782 -0.000008481 6 6 0.000007676 -0.000006608 -0.000004623 7 6 0.000003282 -0.000024534 0.000030142 8 1 0.000008773 0.000001701 0.000004656 9 1 0.000007715 0.000003410 0.000006959 10 1 -0.000006721 -0.000003592 0.000000545 11 1 -0.000005201 0.000001810 -0.000005336 12 1 -0.000002743 0.000002457 -0.000004023 13 6 0.000080940 0.000007909 0.000017402 14 7 -0.000056643 0.000000497 -0.000014074 15 1 -0.000003912 -0.000024334 -0.000012002 16 1 -0.000004389 -0.000049980 -0.000034241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080940 RMS 0.000023494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056645 RMS 0.000016240 Search for a local minimum. Step number 4 out of a maximum of 82 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 1 2 3 4 DE= -6.22D-07 DEPred=-4.34D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 8.98D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00108 0.01424 0.02070 0.02116 0.02118 Eigenvalues --- 0.02131 0.02132 0.02138 0.02152 0.02189 Eigenvalues --- 0.04858 0.06313 0.07587 0.09881 0.15978 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16220 Eigenvalues --- 0.17172 0.21988 0.22293 0.22651 0.23530 Eigenvalues --- 0.25035 0.29606 0.32475 0.34006 0.34986 Eigenvalues --- 0.35090 0.35186 0.35192 0.35300 0.36822 Eigenvalues --- 0.41766 0.41972 0.45496 0.46104 0.46343 Eigenvalues --- 0.49026 1.25077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.26607236D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.68822 -0.33696 0.02518 Iteration 1 RMS(Cart)= 0.00774238 RMS(Int)= 0.00002779 Iteration 2 RMS(Cart)= 0.00004414 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88494 0.00003 0.00024 0.00005 0.00029 2.88523 R2 2.76933 -0.00002 0.00034 -0.00035 -0.00001 2.76931 R3 2.07456 -0.00002 0.00053 -0.00039 0.00014 2.07470 R4 2.07628 0.00005 0.00039 -0.00025 0.00014 2.07642 R5 2.64732 -0.00006 0.00017 -0.00035 -0.00018 2.64714 R6 2.63975 0.00002 0.00026 0.00001 0.00028 2.64002 R7 2.63348 0.00001 0.00021 -0.00001 0.00020 2.63369 R8 2.05635 -0.00000 0.00008 -0.00004 0.00004 2.05639 R9 2.64013 -0.00002 0.00002 -0.00010 -0.00007 2.64005 R10 2.05351 -0.00001 0.00017 -0.00014 0.00003 2.05354 R11 2.63464 -0.00003 0.00041 -0.00025 0.00016 2.63481 R12 2.05315 0.00000 0.00006 -0.00002 0.00003 2.05318 R13 2.64038 -0.00001 -0.00000 -0.00009 -0.00009 2.64029 R14 2.05332 -0.00000 0.00005 -0.00003 0.00001 2.05334 R15 2.05270 -0.00001 0.00020 -0.00013 0.00007 2.05277 R16 2.19302 0.00006 0.00017 -0.00011 0.00006 2.19308 A1 2.00367 -0.00001 0.00006 -0.00010 -0.00004 2.00364 A2 1.91970 0.00003 -0.00071 0.00029 -0.00043 1.91927 A3 1.92057 0.00002 -0.00055 0.00041 -0.00014 1.92044 A4 1.88315 -0.00001 0.00013 -0.00001 0.00012 1.88327 A5 1.87993 -0.00001 0.00073 -0.00052 0.00021 1.88013 A6 1.85004 -0.00001 0.00042 -0.00009 0.00032 1.85037 A7 2.06407 0.00000 0.00054 -0.00004 0.00050 2.06458 A8 2.13904 0.00001 -0.00058 0.00010 -0.00048 2.13856 A9 2.07999 -0.00001 0.00003 -0.00008 -0.00004 2.07995 A10 2.10393 -0.00001 0.00013 -0.00010 0.00003 2.10396 A11 2.08966 -0.00000 0.00015 -0.00005 0.00010 2.08976 A12 2.08960 0.00001 -0.00027 0.00014 -0.00013 2.08947 A13 2.09566 0.00002 -0.00022 0.00019 -0.00002 2.09564 A14 2.08978 -0.00001 0.00011 -0.00011 -0.00001 2.08977 A15 2.09774 -0.00001 0.00011 -0.00008 0.00003 2.09777 A16 2.08731 -0.00001 0.00016 -0.00010 0.00006 2.08737 A17 2.09715 0.00001 -0.00025 0.00017 -0.00008 2.09707 A18 2.09872 -0.00000 0.00009 -0.00007 0.00002 2.09874 A19 2.10052 -0.00001 -0.00001 -0.00007 -0.00008 2.10045 A20 2.09733 -0.00001 0.00012 -0.00010 0.00003 2.09735 A21 2.08533 0.00001 -0.00012 0.00017 0.00005 2.08539 A22 2.09894 0.00001 -0.00010 0.00015 0.00006 2.09900 A23 2.09179 -0.00001 -0.00002 -0.00008 -0.00010 2.09169 A24 2.09245 -0.00001 0.00012 -0.00008 0.00004 2.09249 A25 3.13936 -0.00002 -0.00091 -0.00005 -0.00096 3.13841 A26 3.14490 0.00001 0.00257 -0.00129 0.00128 3.14619 D1 -3.00811 0.00001 0.00838 0.00577 0.01414 -2.99396 D2 0.14690 0.00002 0.00844 0.00718 0.01562 0.16252 D3 -0.88066 0.00001 0.00803 0.00591 0.01394 -0.86673 D4 2.27434 0.00002 0.00809 0.00732 0.01541 2.28976 D5 1.15120 0.00002 0.00780 0.00620 0.01400 1.16520 D6 -1.97697 0.00003 0.00786 0.00762 0.01548 -1.96150 D7 -3.12638 0.00001 0.00048 0.00093 0.00141 -3.12498 D8 0.01568 0.00001 0.00031 0.00116 0.00147 0.01716 D9 0.00226 -0.00000 0.00042 -0.00044 -0.00002 0.00224 D10 -3.13886 -0.00000 0.00025 -0.00020 0.00005 -3.13881 D11 3.12713 -0.00001 -0.00007 -0.00133 -0.00140 3.12573 D12 -0.01896 -0.00001 -0.00079 -0.00104 -0.00184 -0.02080 D13 -0.00093 -0.00000 -0.00001 0.00009 0.00009 -0.00084 D14 3.13616 0.00000 -0.00073 0.00038 -0.00035 3.13581 D15 -0.00193 0.00001 -0.00069 0.00065 -0.00004 -0.00196 D16 -3.14049 0.00000 -0.00015 0.00019 0.00005 -3.14044 D17 3.13919 0.00000 -0.00052 0.00042 -0.00010 3.13909 D18 0.00063 0.00000 0.00002 -0.00004 -0.00002 0.00061 D19 0.00025 -0.00001 0.00055 -0.00052 0.00002 0.00027 D20 -3.13923 -0.00000 0.00084 -0.00043 0.00041 -3.13881 D21 3.13879 -0.00000 -0.00000 -0.00006 -0.00006 3.13874 D22 -0.00068 -0.00000 0.00029 0.00004 0.00033 -0.00035 D23 0.00107 0.00000 -0.00014 0.00018 0.00004 0.00112 D24 -3.13928 0.00000 -0.00009 0.00010 0.00001 -3.13927 D25 3.14055 0.00000 -0.00043 0.00009 -0.00035 3.14020 D26 0.00019 0.00000 -0.00039 0.00001 -0.00038 -0.00019 D27 -0.00073 0.00000 -0.00013 0.00003 -0.00010 -0.00083 D28 -3.13782 -0.00000 0.00060 -0.00026 0.00034 -3.13748 D29 3.13963 0.00000 -0.00018 0.00011 -0.00007 3.13957 D30 0.00254 -0.00000 0.00055 -0.00018 0.00037 0.00291 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.034362 0.001800 NO RMS Displacement 0.007741 0.001200 NO Predicted change in Energy=-6.241215D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002033 -0.010238 0.000834 2 6 0 0.000136 -0.003207 1.527613 3 6 0 1.234546 0.004605 2.189756 4 6 0 1.291554 -0.008714 3.582212 5 6 0 0.112242 -0.027679 4.330965 6 6 0 -1.118925 -0.033497 3.676586 7 6 0 -1.176440 -0.021825 2.280638 8 1 0 -2.139693 -0.022591 1.778498 9 1 0 -2.041939 -0.046032 4.249774 10 1 0 0.155107 -0.035466 5.416589 11 1 0 2.256333 -0.001345 4.082243 12 1 0 2.156692 0.021723 1.612241 13 6 0 -1.319492 0.177535 -0.612852 14 7 0 -2.364856 0.320751 -1.096105 15 1 0 0.662364 0.777121 -0.378626 16 1 0 0.408405 -0.958943 -0.371788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526796 0.000000 3 C 2.514105 1.400808 0.000000 4 C 3.807838 2.426760 1.393686 0.000000 5 C 4.331673 2.805699 2.417723 1.397057 0.000000 6 C 3.841763 2.423077 2.784051 2.412453 1.394280 7 C 2.564540 1.397041 2.412843 2.790208 2.421689 8 H 2.780257 2.154573 3.399317 3.876471 3.403869 9 H 4.713384 3.403243 3.870606 3.399883 2.155789 10 H 5.418093 3.892196 3.402829 2.158047 1.086498 11 H 4.664568 3.408308 2.150719 1.086685 2.158629 12 H 2.694021 2.158361 1.088196 2.151785 3.402011 13 C 1.465458 2.521046 3.795737 4.944776 5.151048 14 N 2.625978 3.547116 4.883904 5.946808 5.975827 15 H 1.097883 2.163609 2.742400 4.086765 4.809427 16 H 1.098795 2.165142 2.858748 4.161370 4.803213 6 7 8 9 10 6 C 0.000000 7 C 1.397182 0.000000 8 H 2.155186 1.086278 0.000000 9 H 1.086580 2.151086 2.473320 0.000000 10 H 2.156565 3.406963 4.301393 2.487686 0.000000 11 H 3.399699 3.876871 4.963137 4.301768 2.489336 12 H 3.872240 3.399768 4.299829 4.958798 4.299149 13 C 4.299307 2.903875 2.536007 4.921081 6.210795 14 N 4.945343 3.596120 2.903778 5.368168 6.992302 15 H 4.502759 3.330345 3.625499 5.423368 5.873851 16 H 4.424762 3.228821 3.463132 5.310031 5.867051 11 12 13 14 15 11 H 0.000000 12 H 2.472119 0.000000 13 C 5.904442 4.130275 0.000000 14 N 6.947980 5.279105 1.160530 0.000000 15 H 4.800636 2.601383 2.083775 3.144377 0.000000 16 H 4.916323 2.820388 2.082143 3.138985 1.754555 16 16 H 0.000000 Stoichiometry C8H7N Framework group C1[X(C8H7N)] Deg. of freedom 42 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 -1.509255 -1.002706 0.098600 2 6 0 -0.102674 -0.411734 0.040385 3 6 0 0.984919 -1.291865 -0.028715 4 6 0 2.289919 -0.803909 -0.063842 5 6 0 2.523476 0.573132 -0.032592 6 6 0 1.444204 1.453321 0.034153 7 6 0 0.135861 0.964450 0.071059 8 1 0 -0.699653 1.656984 0.119168 9 1 0 1.615077 2.526144 0.056736 10 1 0 3.540191 0.955063 -0.062523 11 1 0 3.123798 -1.498561 -0.118524 12 1 0 0.809526 -2.365494 -0.055702 13 6 0 -2.592833 -0.024067 -0.026668 14 7 0 -3.448974 0.753791 -0.120418 15 1 0 -1.635337 -1.749451 -0.696273 16 1 0 -1.652483 -1.540955 1.045766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3638493 1.0428714 0.8477029 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.3001739962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 4.63D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93499/Gau-41515.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000265 0.000006 0.000093 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=64134755. 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) = -363.801829379 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0098 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 0.000131835 0.000160148 0.000083714 2 6 -0.000114380 0.000032565 0.000011198 3 6 0.000032253 0.000006616 -0.000003247 4 6 -0.000051984 -0.000004957 -0.000037670 5 6 -0.000014527 0.000007988 -0.000003075 6 6 0.000045667 -0.000016130 -0.000002772 7 6 0.000040157 -0.000022346 -0.000014433 8 1 0.000026118 0.000003864 0.000017203 9 1 0.000014697 0.000012053 0.000005449 10 1 -0.000015484 -0.000015409 -0.000009629 11 1 -0.000017589 0.000009409 -0.000012902 12 1 -0.000023463 0.000006249 -0.000002905 13 6 -0.000020273 -0.000090662 0.000048394 14 7 0.000025641 0.000035042 -0.000009436 15 1 -0.000029475 -0.000109944 -0.000009085 16 1 -0.000029192 -0.000014487 -0.000060802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160148 RMS 0.000047514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093251 RMS 0.000030369 Search for a local minimum. Step number 5 out of a maximum of 82 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 1 2 3 4 5 DE= -1.30D-06 DEPred=-6.24D-07 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 5.0454D-01 1.0922D-01 Trust test= 2.09D+00 RLast= 3.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00008 0.01424 0.02067 0.02116 0.02119 Eigenvalues --- 0.02131 0.02132 0.02152 0.02160 0.02224 Eigenvalues --- 0.05002 0.06288 0.07610 0.10575 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16226 Eigenvalues --- 0.18882 0.22014 0.22370 0.23036 0.23717 Eigenvalues --- 0.27362 0.31190 0.32693 0.34792 0.35039 Eigenvalues --- 0.35098 0.35186 0.35194 0.36082 0.40039 Eigenvalues --- 0.41772 0.42125 0.45808 0.46273 0.46989 Eigenvalues --- 0.74225 1.27740 Eigenvalue 1 is 7.63D-05 Eigenvector: D2 D6 D4 D1 D5 1 -0.42470 -0.42261 -0.42231 -0.39044 -0.38836 D3 D12 D8 D7 D11 1 -0.38805 0.04883 -0.03807 -0.03717 0.03412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.09357174D-05. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. Use linear search instead of GDIIS. RFO step: Lambda=-1.77506533D-06 EMin= 1.00000000D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03473202 RMS(Int)= 0.00055493 Iteration 2 RMS(Cart)= 0.00086886 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88523 -0.00005 0.00058 0.00013 0.00070 2.88593 R2 2.76931 -0.00003 -0.00002 0.00004 0.00001 2.76933 R3 2.07470 -0.00009 0.00028 -0.00004 0.00023 2.07493 R4 2.07642 0.00002 0.00029 0.00005 0.00034 2.07676 R5 2.64714 -0.00004 -0.00035 -0.00027 -0.00062 2.64653 R6 2.64002 -0.00006 0.00056 0.00041 0.00097 2.64099 R7 2.63369 -0.00004 0.00040 0.00035 0.00075 2.63443 R8 2.05639 -0.00002 0.00009 0.00002 0.00011 2.05650 R9 2.64005 -0.00002 -0.00015 -0.00021 -0.00036 2.63970 R10 2.05354 -0.00002 0.00006 0.00004 0.00010 2.05364 R11 2.63481 -0.00007 0.00033 0.00041 0.00074 2.63555 R12 2.05318 -0.00001 0.00006 0.00003 0.00009 2.05328 R13 2.64029 -0.00002 -0.00018 -0.00026 -0.00044 2.63985 R14 2.05334 -0.00001 0.00003 0.00001 0.00004 2.05338 R15 2.05277 -0.00003 0.00014 0.00012 0.00026 2.05303 R16 2.19308 -0.00002 0.00012 0.00000 0.00012 2.19321 A1 2.00364 -0.00006 -0.00008 -0.00039 -0.00047 2.00316 A2 1.91927 0.00007 -0.00086 -0.00070 -0.00155 1.91772 A3 1.92044 0.00007 -0.00027 -0.00019 -0.00046 1.91997 A4 1.88327 0.00001 0.00024 0.00074 0.00098 1.88425 A5 1.88013 -0.00004 0.00041 0.00021 0.00062 1.88076 A6 1.85037 -0.00005 0.00065 0.00043 0.00108 1.85144 A7 2.06458 -0.00005 0.00100 0.00106 0.00205 2.06663 A8 2.13856 0.00004 -0.00095 -0.00115 -0.00211 2.13645 A9 2.07995 0.00001 -0.00009 0.00006 -0.00003 2.07992 A10 2.10396 -0.00002 0.00006 0.00002 0.00009 2.10405 A11 2.08976 -0.00000 0.00020 0.00022 0.00042 2.09017 A12 2.08947 0.00003 -0.00026 -0.00024 -0.00050 2.08897 A13 2.09564 0.00002 -0.00005 -0.00012 -0.00016 2.09548 A14 2.08977 -0.00001 -0.00002 0.00000 -0.00001 2.08976 A15 2.09777 -0.00001 0.00006 0.00011 0.00017 2.09794 A16 2.08737 -0.00002 0.00011 0.00014 0.00025 2.08762 A17 2.09707 0.00003 -0.00016 -0.00016 -0.00032 2.09675 A18 2.09874 -0.00001 0.00004 0.00002 0.00006 2.09881 A19 2.10045 0.00000 -0.00016 -0.00008 -0.00024 2.10020 A20 2.09735 -0.00001 0.00005 0.00005 0.00011 2.09746 A21 2.08539 0.00001 0.00010 0.00003 0.00013 2.08552 A22 2.09900 0.00001 0.00012 -0.00003 0.00009 2.09909 A23 2.09169 0.00000 -0.00020 -0.00014 -0.00033 2.09136 A24 2.09249 -0.00001 0.00007 0.00016 0.00023 2.09272 A25 3.13841 0.00005 -0.00191 0.00038 -0.00153 3.13687 A26 3.14619 -0.00008 0.00257 0.00128 0.00385 3.15004 D1 -2.99396 -0.00001 0.02828 0.03484 0.06313 -2.93084 D2 0.16252 -0.00001 0.03123 0.03777 0.06900 0.23152 D3 -0.86673 0.00002 0.02788 0.03500 0.06288 -0.80384 D4 2.28976 0.00002 0.03083 0.03793 0.06876 2.35851 D5 1.16520 0.00003 0.02800 0.03500 0.06300 1.22821 D6 -1.96150 0.00004 0.03095 0.03793 0.06888 -1.89262 D7 -3.12498 0.00001 0.00282 0.00356 0.00639 -3.11859 D8 0.01716 0.00001 0.00295 0.00360 0.00655 0.02371 D9 0.00224 0.00000 -0.00004 0.00073 0.00069 0.00293 D10 -3.13881 0.00000 0.00009 0.00076 0.00085 -3.13796 D11 3.12573 -0.00001 -0.00280 -0.00314 -0.00592 3.11981 D12 -0.02080 -0.00001 -0.00367 -0.00464 -0.00830 -0.02910 D13 -0.00084 -0.00001 0.00017 -0.00019 -0.00002 -0.00087 D14 3.13581 -0.00000 -0.00070 -0.00169 -0.00240 3.13341 D15 -0.00196 0.00000 -0.00007 -0.00081 -0.00088 -0.00284 D16 -3.14044 0.00000 0.00009 0.00010 0.00019 -3.14025 D17 3.13909 0.00000 -0.00020 -0.00084 -0.00104 3.13805 D18 0.00061 0.00000 -0.00004 0.00007 0.00003 0.00064 D19 0.00027 -0.00001 0.00005 0.00035 0.00039 0.00066 D20 -3.13881 -0.00001 0.00082 0.00116 0.00198 -3.13683 D21 3.13874 -0.00001 -0.00012 -0.00057 -0.00069 3.13805 D22 -0.00035 -0.00001 0.00066 0.00024 0.00090 0.00055 D23 0.00112 0.00000 0.00009 0.00019 0.00027 0.00139 D24 -3.13927 0.00001 0.00002 0.00036 0.00039 -3.13888 D25 3.14020 0.00000 -0.00069 -0.00063 -0.00132 3.13888 D26 -0.00019 0.00001 -0.00075 -0.00045 -0.00120 -0.00139 D27 -0.00083 0.00000 -0.00020 -0.00026 -0.00046 -0.00128 D28 -3.13748 -0.00000 0.00068 0.00124 0.00192 -3.13556 D29 3.13957 -0.00000 -0.00014 -0.00044 -0.00057 3.13899 D30 0.00291 -0.00000 0.00074 0.00106 0.00181 0.00472 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.154763 0.001800 NO RMS Displacement 0.034730 0.001200 NO Predicted change in Energy=-4.681155D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005082 -0.031098 0.000298 2 6 0 0.000046 -0.010524 1.527320 3 6 0 1.233918 0.019621 2.189134 4 6 0 1.291363 0.011674 3.582010 5 6 0 0.112644 -0.023168 4.330773 6 6 0 -1.118782 -0.050681 3.676596 7 6 0 -1.176450 -0.045198 2.280851 8 1 0 -2.139613 -0.061078 1.778491 9 1 0 -2.041437 -0.075326 4.250010 10 1 0 0.155918 -0.024925 5.416457 11 1 0 2.256016 0.036634 4.081834 12 1 0 2.155908 0.050170 1.611814 13 6 0 -1.312906 0.216560 -0.612764 14 7 0 -2.352107 0.402648 -1.094858 15 1 0 0.697302 0.719506 -0.385536 16 1 0 0.357261 -1.002618 -0.363851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527169 0.000000 3 C 2.515690 1.400481 0.000000 4 C 3.809364 2.426880 1.394082 0.000000 5 C 4.332082 2.805742 2.417789 1.396867 0.000000 6 C 3.841338 2.423381 2.784363 2.412805 1.394673 7 C 2.563830 1.397553 2.412983 2.790403 2.421658 8 H 2.778325 2.154944 3.399390 3.876799 3.404150 9 H 4.712616 3.403660 3.870940 3.400198 2.156225 10 H 5.418554 3.892286 3.402892 2.157723 1.086547 11 H 4.666485 3.408396 2.151112 1.086739 2.158609 12 H 2.696936 2.158371 1.088255 2.151882 3.401918 13 C 1.465464 2.520986 3.791534 4.941692 5.150555 14 N 2.626029 3.546710 4.877591 5.941450 5.974427 15 H 1.098006 2.162897 2.721529 4.073739 4.810089 16 H 1.098976 2.165267 2.886388 4.179851 4.801943 6 7 8 9 10 6 C 0.000000 7 C 1.396947 0.000000 8 H 2.155228 1.086416 0.000000 9 H 1.086602 2.150977 2.473510 0.000000 10 H 2.156997 3.406999 4.301809 2.488274 0.000000 11 H 3.400162 3.877120 4.963516 4.302200 2.489060 12 H 3.872608 3.400194 4.300192 4.959187 4.298943 13 C 4.302059 2.908633 2.545314 4.925701 6.210254 14 N 4.949078 3.602519 2.918275 5.375183 6.990724 15 H 4.515779 3.347437 3.652452 5.442494 5.874554 16 H 4.405690 3.203650 3.422061 5.282172 5.865866 11 12 13 14 15 11 H 0.000000 12 H 2.472085 0.000000 13 C 5.899900 4.124209 0.000000 14 N 6.940238 5.269963 1.160595 0.000000 15 H 4.780512 2.562215 2.084592 3.146813 0.000000 16 H 4.944637 2.871715 2.082741 3.138441 1.755508 16 16 H 0.000000 Stoichiometry C8H7N Framework group C1[X(C8H7N)] Deg. of freedom 42 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 -1.511097 -0.996295 0.140220 2 6 0 -0.103205 -0.410393 0.057739 3 6 0 0.980648 -1.291886 -0.040143 4 6 0 2.286538 -0.806514 -0.090455 5 6 0 2.523839 0.569355 -0.046771 6 6 0 1.447835 1.451585 0.048092 7 6 0 0.139338 0.965273 0.100988 8 1 0 -0.693970 1.658993 0.169177 9 1 0 1.621762 2.523697 0.080175 10 1 0 3.540920 0.949132 -0.090368 11 1 0 3.117629 -1.502453 -0.167658 12 1 0 0.802569 -2.364806 -0.077941 13 6 0 -2.592466 -0.023585 -0.038835 14 7 0 -3.446538 0.751122 -0.170629 15 1 0 -1.633501 -1.781860 -0.617093 16 1 0 -1.658230 -1.485800 1.113094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3543591 1.0423409 0.8486396 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.2601008627 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 4.64D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93499/Gau-41515.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001302 0.000015 0.000571 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=64134755. 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) = -363.801834879 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 0.000538006 0.000509714 0.000410554 2 6 -0.000509299 0.000010949 -0.000061655 3 6 0.000205629 -0.000001969 0.000094603 4 6 -0.000127709 -0.000005479 -0.000184994 5 6 -0.000089674 0.000042761 0.000007167 6 6 0.000177978 -0.000041431 0.000031216 7 6 0.000176009 0.000005935 -0.000138062 8 1 0.000077162 -0.000010544 0.000057848 9 1 0.000041084 0.000040827 0.000012535 10 1 -0.000053226 -0.000063452 -0.000037539 11 1 -0.000061392 0.000028622 -0.000034683 12 1 -0.000096176 0.000003621 -0.000013370 13 6 -0.000214066 -0.000334032 0.000045848 14 7 0.000175815 0.000118889 0.000033065 15 1 -0.000148857 -0.000344829 -0.000041477 16 1 -0.000091285 0.000040418 -0.000181056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538006 RMS 0.000182853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315974 RMS 0.000105708 Search for a local minimum. Step number 6 out of a maximum of 82 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 1 2 3 4 5 6 DE= -5.50D-06 DEPred=-4.68D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 5.0454D-01 4.8734D-01 Trust test= 1.17D+00 RLast= 1.62D-01 DXMaxT set to 4.87D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00002 0.01425 0.02068 0.02116 0.02120 Eigenvalues --- 0.02132 0.02132 0.02152 0.02165 0.02260 Eigenvalues --- 0.05107 0.06322 0.07654 0.10347 0.15998 Eigenvalues --- 0.16000 0.16000 0.16003 0.16014 0.16267 Eigenvalues --- 0.19641 0.22012 0.22342 0.23328 0.23691 Eigenvalues --- 0.27719 0.31693 0.32851 0.34828 0.35047 Eigenvalues --- 0.35107 0.35186 0.35194 0.36207 0.40626 Eigenvalues --- 0.41807 0.42218 0.45878 0.46280 0.47007 Eigenvalues --- 1.22621 1.45009 Eigenvalue 1 is 2.04D-05 Eigenvector: D6 D2 D4 D5 D1 1 0.42366 0.42362 0.42265 0.38930 0.38926 D3 D12 D8 D7 D11 1 0.38829 -0.04922 0.03887 0.03776 -0.03479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.03903035D-05. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. Use linear search instead of GDIIS. RFO step: Lambda=-2.15927974D-06 EMin= 1.00000000D-04 Quartic linear search produced a step of 0.90907. Iteration 1 RMS(Cart)= 0.04268379 RMS(Int)= 0.00083355 Iteration 2 RMS(Cart)= 0.00129191 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000460 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88593 -0.00027 0.00064 -0.00017 0.00047 2.88640 R2 2.76933 -0.00004 0.00001 -0.00001 0.00000 2.76933 R3 2.07493 -0.00032 0.00021 -0.00026 -0.00005 2.07488 R4 2.07676 -0.00001 0.00031 -0.00032 -0.00001 2.07676 R5 2.64653 -0.00004 -0.00056 -0.00016 -0.00072 2.64581 R6 2.64099 -0.00027 0.00088 0.00016 0.00104 2.64203 R7 2.63443 -0.00017 0.00068 0.00016 0.00084 2.63528 R8 2.05650 -0.00007 0.00010 -0.00004 0.00006 2.05656 R9 2.63970 -0.00004 -0.00033 -0.00012 -0.00045 2.63924 R10 2.05364 -0.00007 0.00009 -0.00004 0.00005 2.05369 R11 2.63555 -0.00024 0.00067 0.00015 0.00083 2.63638 R12 2.05328 -0.00004 0.00008 -0.00001 0.00008 2.05335 R13 2.63985 -0.00004 -0.00040 -0.00017 -0.00057 2.63928 R14 2.05338 -0.00003 0.00004 -0.00000 0.00004 2.05342 R15 2.05303 -0.00009 0.00024 0.00003 0.00027 2.05330 R16 2.19321 -0.00015 0.00011 -0.00013 -0.00002 2.19319 A1 2.00316 -0.00018 -0.00043 -0.00031 -0.00074 2.00242 A2 1.91772 0.00026 -0.00141 -0.00023 -0.00164 1.91608 A3 1.91997 0.00023 -0.00042 0.00011 -0.00031 1.91966 A4 1.88425 0.00002 0.00089 0.00045 0.00134 1.88559 A5 1.88076 -0.00015 0.00057 -0.00016 0.00040 1.88116 A6 1.85144 -0.00019 0.00098 0.00018 0.00116 1.85260 A7 2.06663 -0.00014 0.00187 0.00077 0.00262 2.06925 A8 2.13645 0.00012 -0.00192 -0.00083 -0.00276 2.13369 A9 2.07992 0.00003 -0.00003 0.00003 -0.00000 2.07992 A10 2.10405 -0.00007 0.00008 -0.00001 0.00007 2.10412 A11 2.09017 -0.00003 0.00038 0.00004 0.00042 2.09059 A12 2.08897 0.00010 -0.00046 -0.00003 -0.00049 2.08848 A13 2.09548 0.00006 -0.00015 -0.00004 -0.00019 2.09529 A14 2.08976 -0.00003 -0.00001 0.00001 0.00000 2.08976 A15 2.09794 -0.00003 0.00016 0.00003 0.00018 2.09813 A16 2.08762 -0.00005 0.00023 0.00007 0.00029 2.08792 A17 2.09675 0.00008 -0.00029 -0.00003 -0.00032 2.09643 A18 2.09881 -0.00003 0.00006 -0.00004 0.00002 2.09883 A19 2.10020 0.00002 -0.00022 -0.00005 -0.00027 2.09994 A20 2.09746 -0.00005 0.00010 0.00001 0.00010 2.09756 A21 2.08552 0.00002 0.00012 0.00004 0.00016 2.08568 A22 2.09909 0.00001 0.00008 0.00001 0.00009 2.09918 A23 2.09136 0.00001 -0.00030 -0.00007 -0.00038 2.09098 A24 2.09272 -0.00002 0.00021 0.00006 0.00027 2.09298 A25 3.13687 0.00013 -0.00139 -0.00031 -0.00170 3.13517 A26 3.15004 -0.00031 0.00350 -0.00079 0.00271 3.15274 D1 -2.93084 -0.00007 0.05739 0.01967 0.07706 -2.85378 D2 0.23152 -0.00006 0.06273 0.02123 0.08395 0.31547 D3 -0.80384 0.00003 0.05716 0.01987 0.07704 -0.72681 D4 2.35851 0.00004 0.06250 0.02143 0.08393 2.44244 D5 1.22821 0.00009 0.05727 0.02002 0.07730 1.30551 D6 -1.89262 0.00009 0.06261 0.02158 0.08419 -1.80843 D7 -3.11859 0.00001 0.00581 0.00181 0.00763 -3.11096 D8 0.02371 0.00001 0.00596 0.00192 0.00789 0.03160 D9 0.00293 0.00001 0.00063 0.00029 0.00092 0.00385 D10 -3.13796 0.00001 0.00077 0.00041 0.00117 -3.13679 D11 3.11981 -0.00002 -0.00539 -0.00167 -0.00704 3.11277 D12 -0.02910 -0.00001 -0.00755 -0.00238 -0.00992 -0.03901 D13 -0.00087 -0.00001 -0.00002 -0.00011 -0.00013 -0.00100 D14 3.13341 0.00000 -0.00218 -0.00083 -0.00301 3.13040 D15 -0.00284 0.00001 -0.00080 -0.00025 -0.00104 -0.00389 D16 -3.14025 0.00001 0.00018 0.00008 0.00026 -3.13999 D17 3.13805 0.00001 -0.00095 -0.00036 -0.00130 3.13675 D18 0.00064 0.00000 0.00003 -0.00003 -0.00000 0.00064 D19 0.00066 -0.00002 0.00036 0.00002 0.00037 0.00104 D20 -3.13683 -0.00003 0.00180 0.00034 0.00214 -3.13469 D21 3.13805 -0.00001 -0.00062 -0.00031 -0.00093 3.13712 D22 0.00055 -0.00003 0.00082 0.00002 0.00084 0.00139 D23 0.00139 0.00001 0.00025 0.00017 0.00041 0.00180 D24 -3.13888 0.00002 0.00035 0.00019 0.00055 -3.13833 D25 3.13888 0.00002 -0.00120 -0.00016 -0.00136 3.13752 D26 -0.00139 0.00003 -0.00109 -0.00013 -0.00123 -0.00262 D27 -0.00128 0.00001 -0.00041 -0.00012 -0.00053 -0.00182 D28 -3.13556 -0.00001 0.00175 0.00060 0.00235 -3.13320 D29 3.13899 -0.00000 -0.00052 -0.00015 -0.00067 3.13833 D30 0.00472 -0.00002 0.00164 0.00057 0.00222 0.00694 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.189649 0.001800 NO RMS Displacement 0.042685 0.001200 NO Predicted change in Energy=-6.430476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009881 -0.056534 0.000123 2 6 0 -0.000750 -0.019522 1.527063 3 6 0 1.232266 0.038090 2.187846 4 6 0 1.290691 0.036742 3.581150 5 6 0 0.113353 -0.017698 4.330471 6 6 0 -1.118136 -0.071832 3.677144 7 6 0 -1.176433 -0.073898 2.281717 8 1 0 -2.139388 -0.108322 1.779576 9 1 0 -2.039853 -0.111362 4.251271 10 1 0 0.157337 -0.012320 5.416155 11 1 0 2.254946 0.083362 4.080250 12 1 0 2.153410 0.085244 1.610234 13 6 0 -1.301879 0.263154 -0.613168 14 7 0 -2.330200 0.503006 -1.094813 15 1 0 0.736321 0.646394 -0.393118 16 1 0 0.292195 -1.052307 -0.353324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527415 0.000000 3 C 2.517541 1.400101 0.000000 4 C 3.811029 2.426986 1.394529 0.000000 5 C 4.332275 2.805730 2.417834 1.396628 0.000000 6 C 3.840435 2.423662 2.784686 2.413182 1.395110 7 C 2.562580 1.398102 2.413128 2.790603 2.421591 8 H 2.775596 2.155323 3.399436 3.877132 3.404426 9 H 4.711268 3.404069 3.871281 3.400517 2.156697 10 H 5.418793 3.892311 3.402939 2.157346 1.086588 11 H 4.668666 3.408448 2.151538 1.086767 2.158528 12 H 2.700442 2.158310 1.088286 2.152010 3.401782 13 C 1.465464 2.520600 3.783943 4.936090 5.149886 14 N 2.625996 3.545928 4.866535 5.932359 5.972922 15 H 1.097982 2.161900 2.697661 4.058794 4.810551 16 H 1.098972 2.165252 2.920658 4.202750 4.800035 6 7 8 9 10 6 C 0.000000 7 C 1.396646 0.000000 8 H 2.155238 1.086560 0.000000 9 H 1.086622 2.150823 2.473700 0.000000 10 H 2.157436 3.406969 4.302194 2.488857 0.000000 11 H 3.400626 3.877346 4.963870 4.302611 2.488727 12 H 3.872958 3.400599 4.300495 4.959555 4.298705 13 C 4.307291 2.917139 2.562155 4.934332 6.209503 14 N 4.956926 3.614548 2.944868 5.389097 6.989000 15 H 4.530110 3.366332 3.682377 5.463670 5.875099 16 H 4.381214 3.171371 3.369416 5.246534 5.864013 11 12 13 14 15 11 H 0.000000 12 H 2.472103 0.000000 13 C 5.891646 4.112686 0.000000 14 N 6.926828 5.253053 1.160584 0.000000 15 H 4.757546 2.517231 2.085558 3.149046 0.000000 16 H 4.979830 2.934911 2.083034 3.137796 1.756251 16 16 H 0.000000 Stoichiometry C8H7N Framework group C1[X(C8H7N)] Deg. of freedom 42 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 -1.513866 -0.984666 0.191462 2 6 0 -0.104286 -0.407202 0.079153 3 6 0 0.972823 -1.291787 -0.053621 4 6 0 2.280239 -0.811587 -0.122783 5 6 0 2.524726 0.562235 -0.064412 6 6 0 1.454874 1.448315 0.064471 7 6 0 0.145749 0.967138 0.137141 8 1 0 -0.683233 1.663451 0.229600 9 1 0 1.634566 2.519104 0.107699 10 1 0 3.542519 0.937924 -0.124666 11 1 0 3.106197 -1.510106 -0.227311 12 1 0 0.789250 -2.363283 -0.104268 13 6 0 -2.591852 -0.022412 -0.052667 14 7 0 -3.443003 0.745753 -0.232726 15 1 0 -1.632723 -1.815243 -0.516760 16 1 0 -1.665993 -1.412312 1.192320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400781 1.0413314 0.8502215 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.2124111892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 4.65D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93499/Gau-41515.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.001881 -0.000007 0.001048 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=64134755. 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) = -363.801841353 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 0.000935144 0.000836194 0.000783892 2 6 -0.000810787 -0.000061535 -0.000140366 3 6 0.000354678 -0.000000591 0.000187507 4 6 -0.000229576 0.000009498 -0.000307875 5 6 -0.000130579 0.000077725 0.000014796 6 6 0.000271996 -0.000061454 0.000036377 7 6 0.000292436 0.000068781 -0.000236043 8 1 0.000110679 -0.000039408 0.000086549 9 1 0.000065952 0.000072195 0.000023521 10 1 -0.000089780 -0.000118417 -0.000058770 11 1 -0.000091024 0.000043519 -0.000048763 12 1 -0.000165678 -0.000016091 -0.000027555 13 6 -0.000300812 -0.000464008 0.000119557 14 7 0.000150372 0.000175593 0.000003381 15 1 -0.000272774 -0.000507606 -0.000117022 16 1 -0.000090246 -0.000014398 -0.000319187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935144 RMS 0.000301160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000496719 RMS 0.000168587 Search for a local minimum. Step number 7 out of a maximum of 82 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 1 2 3 4 5 6 7 DE= -6.47D-06 DEPred=-6.43D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 8.1961D-01 5.9525D-01 Trust test= 1.01D+00 RLast= 1.98D-01 DXMaxT set to 5.95D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00005 0.01442 0.02082 0.02116 0.02120 Eigenvalues --- 0.02132 0.02133 0.02152 0.02168 0.02255 Eigenvalues --- 0.05083 0.06237 0.07663 0.09746 0.15996 Eigenvalues --- 0.15999 0.16000 0.16001 0.16015 0.16153 Eigenvalues --- 0.19593 0.22033 0.22286 0.23565 0.24668 Eigenvalues --- 0.27484 0.31797 0.32894 0.34837 0.35059 Eigenvalues --- 0.35111 0.35186 0.35194 0.36561 0.40764 Eigenvalues --- 0.41829 0.42328 0.45899 0.46283 0.47155 Eigenvalues --- 1.25453 1.55148 Eigenvalue 1 is 5.13D-05 Eigenvector: D6 D2 D4 D5 D1 1 0.42363 0.42140 0.42115 0.39238 0.39015 D3 D12 D8 D7 D11 1 0.38990 -0.04560 0.03616 0.03494 -0.03248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.18573203D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09876185 RMS(Int)= 0.00444927 Iteration 2 RMS(Cart)= 0.00684574 RMS(Int)= 0.00002293 Iteration 3 RMS(Cart)= 0.00002986 RMS(Int)= 0.00001948 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88640 -0.00047 0.00093 -0.00056 0.00037 2.88676 R2 2.76933 0.00002 0.00000 0.00017 0.00017 2.76950 R3 2.07488 -0.00047 -0.00009 -0.00040 -0.00050 2.07439 R4 2.07676 0.00009 -0.00001 0.00003 0.00002 2.07678 R5 2.64581 -0.00005 -0.00144 -0.00033 -0.00177 2.64404 R6 2.64203 -0.00044 0.00208 0.00009 0.00218 2.64421 R7 2.63528 -0.00028 0.00169 0.00015 0.00184 2.63712 R8 2.05656 -0.00013 0.00012 -0.00013 -0.00001 2.05655 R9 2.63924 -0.00007 -0.00090 -0.00022 -0.00113 2.63812 R10 2.05369 -0.00010 0.00010 -0.00009 0.00002 2.05371 R11 2.63638 -0.00038 0.00165 0.00003 0.00168 2.63805 R12 2.05335 -0.00006 0.00015 -0.00003 0.00012 2.05348 R13 2.63928 -0.00007 -0.00114 -0.00031 -0.00145 2.63783 R14 2.05342 -0.00005 0.00007 -0.00003 0.00004 2.05346 R15 2.05330 -0.00014 0.00054 0.00002 0.00056 2.05386 R16 2.19319 -0.00010 -0.00004 -0.00002 -0.00006 2.19313 A1 2.00242 -0.00039 -0.00148 -0.00136 -0.00284 1.99958 A2 1.91608 0.00050 -0.00328 0.00092 -0.00236 1.91372 A3 1.91966 0.00037 -0.00063 0.00048 -0.00015 1.91951 A4 1.88559 0.00003 0.00268 0.00023 0.00291 1.88850 A5 1.88116 -0.00020 0.00080 -0.00021 0.00059 1.88175 A6 1.85260 -0.00032 0.00232 0.00002 0.00234 1.85494 A7 2.06925 -0.00016 0.00524 0.00140 0.00658 2.07583 A8 2.13369 0.00011 -0.00552 -0.00147 -0.00704 2.12665 A9 2.07992 0.00005 -0.00000 0.00006 0.00004 2.07996 A10 2.10412 -0.00012 0.00014 -0.00018 -0.00002 2.10409 A11 2.09059 -0.00006 0.00083 -0.00009 0.00074 2.09133 A12 2.08848 0.00017 -0.00097 0.00026 -0.00072 2.08776 A13 2.09529 0.00011 -0.00039 0.00012 -0.00027 2.09502 A14 2.08976 -0.00005 0.00000 -0.00006 -0.00006 2.08970 A15 2.09813 -0.00005 0.00037 -0.00006 0.00031 2.09844 A16 2.08792 -0.00009 0.00059 0.00001 0.00059 2.08851 A17 2.09643 0.00014 -0.00064 0.00016 -0.00048 2.09595 A18 2.09883 -0.00005 0.00004 -0.00017 -0.00013 2.09869 A19 2.09994 0.00004 -0.00053 -0.00012 -0.00065 2.09929 A20 2.09756 -0.00008 0.00020 -0.00010 0.00011 2.09767 A21 2.08568 0.00004 0.00033 0.00021 0.00054 2.08623 A22 2.09918 0.00001 0.00019 0.00011 0.00030 2.09949 A23 2.09098 0.00002 -0.00076 -0.00011 -0.00089 2.09009 A24 2.09298 -0.00003 0.00053 0.00000 0.00052 2.09350 A25 3.13517 0.00019 -0.00341 -0.00019 -0.00360 3.13157 A26 3.15274 -0.00042 0.00542 0.00126 0.00668 3.15942 D1 -2.85378 -0.00011 0.15412 0.02460 0.17872 -2.67506 D2 0.31547 -0.00011 0.16791 0.02489 0.19280 0.50827 D3 -0.72681 0.00003 0.15407 0.02464 0.17871 -0.54810 D4 2.44244 0.00003 0.16786 0.02493 0.19279 2.63523 D5 1.30551 0.00014 0.15460 0.02548 0.18008 1.48558 D6 -1.80843 0.00014 0.16839 0.02577 0.19416 -1.61427 D7 -3.11096 -0.00000 0.01526 0.00047 0.01580 -3.09516 D8 0.03160 0.00000 0.01577 0.00058 0.01642 0.04801 D9 0.00385 0.00000 0.00184 0.00016 0.00198 0.00583 D10 -3.13679 0.00001 0.00235 0.00027 0.00260 -3.13418 D11 3.11277 -0.00002 -0.01407 -0.00071 -0.01471 3.09806 D12 -0.03901 0.00001 -0.01983 -0.00076 -0.02054 -0.05955 D13 -0.00100 -0.00002 -0.00026 -0.00043 -0.00070 -0.00170 D14 3.13040 0.00001 -0.00602 -0.00049 -0.00653 3.12387 D15 -0.00389 0.00002 -0.00209 0.00037 -0.00171 -0.00559 D16 -3.13999 0.00001 0.00051 0.00004 0.00055 -3.13944 D17 3.13675 0.00002 -0.00260 0.00025 -0.00232 3.13442 D18 0.00064 0.00001 -0.00000 -0.00008 -0.00007 0.00058 D19 0.00104 -0.00003 0.00074 -0.00061 0.00013 0.00117 D20 -3.13469 -0.00006 0.00429 -0.00069 0.00359 -3.13110 D21 3.13712 -0.00002 -0.00187 -0.00028 -0.00214 3.13497 D22 0.00139 -0.00005 0.00168 -0.00037 0.00132 0.00271 D23 0.00180 0.00001 0.00082 0.00033 0.00115 0.00295 D24 -3.13833 0.00003 0.00110 0.00045 0.00156 -3.13678 D25 3.13752 0.00004 -0.00273 0.00042 -0.00232 3.13520 D26 -0.00262 0.00006 -0.00245 0.00054 -0.00191 -0.00453 D27 -0.00182 0.00001 -0.00106 0.00019 -0.00086 -0.00268 D28 -3.13320 -0.00002 0.00471 0.00025 0.00498 -3.12822 D29 3.13833 -0.00000 -0.00133 0.00007 -0.00127 3.13706 D30 0.00694 -0.00003 0.00444 0.00013 0.00458 0.01152 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.427229 0.001800 NO RMS Displacement 0.098835 0.001200 NO Predicted change in Energy=-7.705197D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025092 -0.113335 0.001186 2 6 0 -0.005118 -0.040179 1.526912 3 6 0 1.224839 0.080940 2.182810 4 6 0 1.287091 0.095017 3.576852 5 6 0 0.115740 -0.005495 4.329672 6 6 0 -1.114804 -0.121277 3.680698 7 6 0 -1.176115 -0.140253 2.286295 8 1 0 -2.138094 -0.218048 1.786489 9 1 0 -2.032266 -0.195547 4.258232 10 1 0 0.162296 0.015199 5.415130 11 1 0 2.249448 0.191722 4.072431 12 1 0 2.141550 0.166465 1.602568 13 6 0 -1.264057 0.368505 -0.615779 14 7 0 -2.254961 0.729086 -1.100521 15 1 0 0.810616 0.469550 -0.407256 16 1 0 0.132926 -1.150154 -0.327142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527610 0.000000 3 C 2.521816 1.399167 0.000000 4 C 3.814528 2.427002 1.395502 0.000000 5 C 4.332119 2.805579 2.417972 1.396032 0.000000 6 C 3.837492 2.424206 2.785407 2.413849 1.395998 7 C 2.558770 1.399254 2.413341 2.790748 2.421247 8 H 2.768222 2.156062 3.399380 3.877538 3.404809 9 H 4.707224 3.404934 3.872022 3.401005 2.157580 10 H 5.418711 3.892215 3.403118 2.156571 1.086653 11 H 4.673504 3.408302 2.152386 1.086776 2.158189 12 H 2.708699 2.157919 1.088281 2.152441 3.401555 13 C 1.465554 2.518545 3.756247 4.915415 5.147931 14 N 2.625976 3.543581 4.827978 5.901356 5.970497 15 H 1.097719 2.160151 2.651611 4.029941 4.811134 16 H 1.098983 2.165321 3.001287 4.257196 4.795462 6 7 8 9 10 6 C 0.000000 7 C 1.395879 0.000000 8 H 2.155113 1.086858 0.000000 9 H 1.086645 2.150486 2.474110 0.000000 10 H 2.158209 3.406629 4.302701 2.489765 0.000000 11 H 3.401414 3.877496 4.964269 4.303206 2.488012 12 H 3.873663 3.401245 4.300818 4.960277 4.298367 13 C 4.326878 2.947643 2.622761 4.966315 6.207348 14 N 4.988300 3.659260 3.040650 5.442498 6.986164 15 H 4.557158 3.402085 3.739010 5.503736 5.875963 16 H 4.321828 3.092498 3.239412 5.159941 5.859403 11 12 13 14 15 11 H 0.000000 12 H 2.472348 0.000000 13 C 5.861338 4.069403 0.000000 14 N 6.880255 5.191585 1.160554 0.000000 15 H 4.713282 2.429535 2.087572 3.153686 0.000000 16 H 5.063254 3.080882 2.083554 3.135549 1.757590 16 16 H 0.000000 Stoichiometry C8H7N Framework group C1[X(C8H7N)] Deg. of freedom 42 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 -1.522499 -0.941940 0.310398 2 6 0 -0.108306 -0.393420 0.129362 3 6 0 0.944307 -1.291070 -0.080153 4 6 0 2.256842 -0.831064 -0.194485 5 6 0 2.528493 0.535467 -0.106719 6 6 0 1.481656 1.436266 0.097009 7 6 0 0.169517 0.975223 0.216218 8 1 0 -0.642872 1.682296 0.362273 9 1 0 1.682864 2.502131 0.162162 10 1 0 3.549017 0.895483 -0.205379 11 1 0 3.063980 -1.539945 -0.359107 12 1 0 0.739434 -2.357176 -0.156310 13 6 0 -2.589565 -0.017834 -0.083616 14 7 0 -3.432998 0.724331 -0.374644 15 1 0 -1.637181 -1.866038 -0.270876 16 1 0 -1.686925 -1.216836 1.361663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2962985 1.0374872 0.8555106 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.0787854584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 4.68D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93499/Gau-41515.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999973 0.006209 -0.000168 0.003842 Ang= 0.84 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=64134755. 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) = -363.801839182 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 0.001684808 0.001314163 0.001508058 2 6 -0.001000071 -0.000410250 -0.000359586 3 6 0.000564919 0.000042014 0.000375015 4 6 -0.000412538 0.000080812 -0.000418237 5 6 -0.000078774 0.000169700 0.000024618 6 6 0.000310020 -0.000046930 -0.000056990 7 6 0.000407329 0.000317914 -0.000397719 8 1 0.000130253 -0.000160394 0.000112150 9 1 0.000098073 0.000117503 0.000041085 10 1 -0.000138271 -0.000236505 -0.000090552 11 1 -0.000123227 0.000051398 -0.000058560 12 1 -0.000285172 -0.000113089 -0.000043287 13 6 -0.000615413 -0.000800824 0.000140241 14 7 0.000072145 0.000386802 -0.000010512 15 1 -0.000498610 -0.000652203 -0.000258858 16 1 -0.000115472 -0.000060110 -0.000506866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684808 RMS 0.000500073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000915089 RMS 0.000285615 Search for a local minimum. Step number 8 out of a maximum of 82 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 7 8 DE= 2.17D-06 DEPred=-7.71D-06 R=-2.82D-01 Trust test=-2.82D-01 RLast= 4.58D-01 DXMaxT set to 2.98D-01 ITU= -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00018 0.01489 0.02111 0.02117 0.02125 Eigenvalues --- 0.02132 0.02145 0.02158 0.02171 0.02257 Eigenvalues --- 0.05109 0.06259 0.07683 0.09789 0.15995 Eigenvalues --- 0.15999 0.15999 0.16000 0.16015 0.16155 Eigenvalues --- 0.19581 0.22040 0.22294 0.23562 0.25237 Eigenvalues --- 0.27649 0.31775 0.32888 0.34836 0.35060 Eigenvalues --- 0.35113 0.35187 0.35194 0.36757 0.40715 Eigenvalues --- 0.41830 0.42342 0.45909 0.46283 0.47178 Eigenvalues --- 1.24913 1.40988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.12455960D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.47453 0.52547 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05803120 RMS(Int)= 0.00153947 Iteration 2 RMS(Cart)= 0.00237771 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88676 -0.00089 -0.00019 -0.00049 -0.00069 2.88608 R2 2.76950 0.00027 -0.00009 0.00010 0.00001 2.76950 R3 2.07439 -0.00063 0.00026 -0.00025 0.00001 2.07440 R4 2.07678 0.00019 -0.00001 -0.00030 -0.00031 2.07647 R5 2.64404 -0.00003 0.00093 0.00002 0.00094 2.64499 R6 2.64421 -0.00067 -0.00114 -0.00023 -0.00138 2.64283 R7 2.63712 -0.00039 -0.00097 -0.00014 -0.00110 2.63601 R8 2.05655 -0.00023 0.00000 -0.00010 -0.00010 2.05646 R9 2.63812 -0.00015 0.00059 -0.00001 0.00058 2.63870 R10 2.05371 -0.00013 -0.00001 -0.00008 -0.00009 2.05362 R11 2.63805 -0.00048 -0.00088 -0.00018 -0.00106 2.63699 R12 2.05348 -0.00010 -0.00006 -0.00005 -0.00011 2.05337 R13 2.63783 -0.00018 0.00076 -0.00004 0.00073 2.63856 R14 2.05346 -0.00007 -0.00002 -0.00003 -0.00005 2.05341 R15 2.05386 -0.00016 -0.00030 -0.00006 -0.00036 2.05351 R16 2.19313 0.00006 0.00003 -0.00008 -0.00005 2.19308 A1 1.99958 -0.00083 0.00149 -0.00047 0.00102 2.00060 A2 1.91372 0.00092 0.00124 0.00087 0.00211 1.91583 A3 1.91951 0.00059 0.00008 0.00033 0.00041 1.91992 A4 1.88850 0.00008 -0.00153 -0.00019 -0.00172 1.88679 A5 1.88175 -0.00025 -0.00031 -0.00032 -0.00063 1.88111 A6 1.85494 -0.00052 -0.00123 -0.00023 -0.00146 1.85348 A7 2.07583 0.00011 -0.00346 0.00024 -0.00322 2.07261 A8 2.12665 -0.00020 0.00370 -0.00018 0.00352 2.13017 A9 2.07996 0.00009 -0.00002 0.00005 0.00003 2.07999 A10 2.10409 -0.00020 0.00001 -0.00010 -0.00009 2.10400 A11 2.09133 -0.00010 -0.00039 -0.00016 -0.00055 2.09077 A12 2.08776 0.00030 0.00038 0.00027 0.00064 2.08841 A13 2.09502 0.00015 0.00014 0.00008 0.00022 2.09524 A14 2.08970 -0.00007 0.00003 -0.00001 0.00002 2.08973 A15 2.09844 -0.00008 -0.00016 -0.00007 -0.00023 2.09821 A16 2.08851 -0.00012 -0.00031 -0.00005 -0.00036 2.08815 A17 2.09595 0.00022 0.00025 0.00016 0.00041 2.09636 A18 2.09869 -0.00010 0.00007 -0.00010 -0.00003 2.09866 A19 2.09929 0.00005 0.00034 0.00001 0.00035 2.09964 A20 2.09767 -0.00012 -0.00006 -0.00007 -0.00012 2.09754 A21 2.08623 0.00007 -0.00028 0.00006 -0.00022 2.08600 A22 2.09949 0.00002 -0.00016 0.00002 -0.00014 2.09934 A23 2.09009 0.00003 0.00047 0.00007 0.00053 2.09062 A24 2.09350 -0.00006 -0.00027 -0.00007 -0.00034 2.09316 A25 3.13157 0.00025 0.00189 0.00013 0.00202 3.13359 A26 3.15942 -0.00081 -0.00351 -0.00190 -0.00541 3.15401 D1 -2.67506 -0.00019 -0.09391 -0.01059 -0.10450 -2.77956 D2 0.50827 -0.00028 -0.10131 -0.01352 -0.11483 0.39344 D3 -0.54810 0.00003 -0.09391 -0.01050 -0.10441 -0.65251 D4 2.63523 -0.00006 -0.10131 -0.01344 -0.11475 2.52049 D5 1.48558 0.00027 -0.09463 -0.01008 -0.10471 1.38088 D6 -1.61427 0.00018 -0.10202 -0.01302 -0.11504 -1.72931 D7 -3.09516 -0.00009 -0.00830 -0.00307 -0.01138 -3.10653 D8 0.04801 -0.00009 -0.00863 -0.00307 -0.01171 0.03631 D9 0.00583 -0.00001 -0.00104 -0.00022 -0.00126 0.00457 D10 -3.13418 -0.00001 -0.00137 -0.00022 -0.00159 -3.13577 D11 3.09806 0.00007 0.00773 0.00276 0.01049 3.10855 D12 -0.05955 0.00014 0.01079 0.00370 0.01449 -0.04506 D13 -0.00170 -0.00002 0.00037 -0.00018 0.00018 -0.00151 D14 3.12387 0.00005 0.00343 0.00076 0.00419 3.12806 D15 -0.00559 0.00005 0.00090 0.00053 0.00142 -0.00417 D16 -3.13944 0.00001 -0.00029 -0.00017 -0.00046 -3.13990 D17 3.13442 0.00004 0.00122 0.00053 0.00175 3.13618 D18 0.00058 0.00001 0.00003 -0.00017 -0.00013 0.00044 D19 0.00117 -0.00005 -0.00007 -0.00044 -0.00050 0.00066 D20 -3.13110 -0.00012 -0.00189 -0.00113 -0.00301 -3.13411 D21 3.13497 -0.00001 0.00113 0.00027 0.00139 3.13637 D22 0.00271 -0.00008 -0.00069 -0.00042 -0.00112 0.00159 D23 0.00295 0.00002 -0.00060 0.00004 -0.00056 0.00238 D24 -3.13678 0.00003 -0.00082 -0.00011 -0.00093 -3.13771 D25 3.13520 0.00009 0.00122 0.00073 0.00195 3.13715 D26 -0.00453 0.00010 0.00100 0.00058 0.00159 -0.00294 D27 -0.00268 0.00002 0.00045 0.00027 0.00072 -0.00195 D28 -3.12822 -0.00005 -0.00262 -0.00067 -0.00329 -3.13151 D29 3.13706 0.00001 0.00067 0.00042 0.00109 3.13815 D30 0.01152 -0.00007 -0.00241 -0.00052 -0.00293 0.00859 Item Value Threshold Converged? Maximum Force 0.000915 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.245855 0.001800 NO RMS Displacement 0.057993 0.001200 NO Predicted change in Energy=-1.133278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015040 -0.080402 0.000311 2 6 0 -0.001124 -0.029641 1.526650 3 6 0 1.230463 0.054976 2.186270 4 6 0 1.289389 0.061503 3.579928 5 6 0 0.113761 -0.011706 4.329800 6 6 0 -1.117130 -0.092033 3.677344 7 6 0 -1.175658 -0.102219 2.282345 8 1 0 -2.138007 -0.155470 1.780449 9 1 0 -2.037652 -0.145731 4.252233 10 1 0 0.157991 0.000316 5.415427 11 1 0 2.252708 0.129254 4.078333 12 1 0 2.150305 0.117407 1.608135 13 6 0 -1.288919 0.307094 -0.612015 14 7 0 -2.304304 0.598985 -1.092236 15 1 0 0.769259 0.574973 -0.400138 16 1 0 0.227955 -1.095106 -0.344261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527246 0.000000 3 C 2.519528 1.399666 0.000000 4 C 3.812523 2.426867 1.394919 0.000000 5 C 4.331948 2.805560 2.417889 1.396341 0.000000 6 C 3.838659 2.423808 2.784979 2.413379 1.395437 7 C 2.560310 1.398525 2.413164 2.790517 2.421335 8 H 2.771554 2.155577 3.399348 3.877144 3.404455 9 H 4.708934 3.404369 3.871571 3.400609 2.156979 10 H 5.418480 3.892146 3.403034 2.157049 1.086594 11 H 4.670856 3.408239 2.151838 1.086729 2.158286 12 H 2.704246 2.157987 1.088230 2.152270 3.401710 13 C 1.465559 2.519066 3.773758 4.927512 5.146909 14 N 2.626015 3.543779 4.851714 5.918838 5.968120 15 H 1.097725 2.161379 2.678173 4.046617 4.811047 16 H 1.098819 2.165179 2.954877 4.226541 4.799337 6 7 8 9 10 6 C 0.000000 7 C 1.396263 0.000000 8 H 2.155092 1.086670 0.000000 9 H 1.086619 2.150671 2.473840 0.000000 10 H 2.157637 3.406661 4.302202 2.489016 0.000000 11 H 3.400819 3.877221 4.963841 4.302679 2.488429 12 H 3.873192 3.400709 4.300438 4.959785 4.298661 13 C 4.311312 2.925352 2.580464 4.942323 6.206264 14 N 4.963444 3.626751 2.974756 5.402689 6.983622 15 H 4.541940 3.381864 3.706845 5.481124 5.875770 16 H 4.357604 3.139269 3.315883 5.211722 5.863348 11 12 13 14 15 11 H 0.000000 12 H 2.472348 0.000000 13 C 5.879975 4.097963 0.000000 14 N 6.908096 5.231392 1.160526 0.000000 15 H 4.738775 2.479882 2.086324 3.150614 0.000000 16 H 5.015777 2.996242 2.082970 3.137156 1.756501 16 16 H 0.000000 Stoichiometry C8H7N Framework group C1[X(C8H7N)] Deg. of freedom 42 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 -1.516895 -0.970959 0.240270 2 6 0 -0.105670 -0.403873 0.101204 3 6 0 0.963380 -1.291862 -0.065145 4 6 0 2.272067 -0.817273 -0.154041 5 6 0 2.524875 0.554115 -0.082265 6 6 0 1.462416 1.444228 0.079367 7 6 0 0.152886 0.968720 0.171977 8 1 0 -0.670831 1.667862 0.288342 9 1 0 1.648800 2.513415 0.132658 10 1 0 3.543215 0.925433 -0.158375 11 1 0 3.091958 -1.518476 -0.284707 12 1 0 0.773159 -2.361555 -0.126937 13 6 0 -2.589817 -0.020628 -0.065625 14 7 0 -3.436638 0.739656 -0.292965 15 1 0 -1.633921 -1.841201 -0.418505 16 1 0 -1.675373 -1.337867 1.263825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3209591 1.0409110 0.8527188 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.2100722240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 4.66D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93499/Gau-41515.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999988 -0.004222 0.000173 -0.002589 Ang= -0.57 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=64134755. 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) = -363.801847829 A.U. after 12 cycles NFock= 12 Conv=0.35D-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 0.001099238 0.000933896 0.000971864 2 6 -0.000992610 0.000010685 -0.000162976 3 6 0.000431821 0.000012922 0.000246676 4 6 -0.000263820 -0.000051114 -0.000370866 5 6 -0.000134500 0.000103155 0.000037687 6 6 0.000290738 -0.000099192 0.000047387 7 6 0.000312300 0.000080252 -0.000257906 8 1 0.000120198 -0.000036795 0.000105815 9 1 0.000067245 0.000091490 0.000028841 10 1 -0.000095525 -0.000126229 -0.000058688 11 1 -0.000075546 0.000057770 -0.000043223 12 1 -0.000172616 -0.000019763 -0.000035196 13 6 -0.000269373 -0.000502100 0.000157899 14 7 0.000019332 0.000219393 -0.000072228 15 1 -0.000294834 -0.000514494 -0.000163257 16 1 -0.000042048 -0.000159876 -0.000431830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099238 RMS 0.000350548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560256 RMS 0.000184610 Search for a local minimum. Step number 9 out of a maximum of 82 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 3 4 5 6 7 8 9 DE= -8.65D-06 DEPred=-1.13D-05 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 5.0054D-01 8.1113D-01 Trust test= 7.63D-01 RLast= 2.70D-01 DXMaxT set to 5.01D-01 ITU= 1 -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00019 0.01514 0.02066 0.02117 0.02120 Eigenvalues --- 0.02131 0.02138 0.02157 0.02196 0.02236 Eigenvalues --- 0.05190 0.06265 0.07625 0.09534 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16016 0.16180 Eigenvalues --- 0.18240 0.22029 0.22254 0.22370 0.23661 Eigenvalues --- 0.28080 0.31336 0.33005 0.34846 0.35057 Eigenvalues --- 0.35096 0.35188 0.35195 0.36321 0.39816 Eigenvalues --- 0.41808 0.42111 0.45883 0.46283 0.47186 Eigenvalues --- 0.79649 1.25887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.01268748D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 0.94530 0.25968 -2.00000 1.79502 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04144215 RMS(Int)= 0.00079292 Iteration 2 RMS(Cart)= 0.00124652 RMS(Int)= 0.00001151 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00001150 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88608 -0.00047 -0.00072 -0.00031 -0.00104 2.88504 R2 2.76950 0.00011 0.00003 0.00034 0.00037 2.76987 R3 2.07440 -0.00046 -0.00002 -0.00033 -0.00035 2.07405 R4 2.07647 0.00027 0.00003 -0.00011 -0.00007 2.07639 R5 2.64499 0.00001 0.00088 -0.00020 0.00067 2.64566 R6 2.64283 -0.00046 -0.00134 0.00023 -0.00111 2.64172 R7 2.63601 -0.00032 -0.00108 0.00018 -0.00090 2.63512 R8 2.05646 -0.00013 -0.00010 -0.00010 -0.00020 2.05626 R9 2.63870 -0.00007 0.00055 -0.00024 0.00031 2.63902 R10 2.05362 -0.00008 -0.00008 -0.00003 -0.00012 2.05350 R11 2.63699 -0.00039 -0.00108 0.00019 -0.00088 2.63611 R12 2.05337 -0.00006 -0.00011 -0.00002 -0.00013 2.05324 R13 2.63856 -0.00005 0.00069 -0.00027 0.00041 2.63897 R14 2.05341 -0.00005 -0.00005 -0.00001 -0.00006 2.05335 R15 2.05351 -0.00015 -0.00035 0.00001 -0.00034 2.05317 R16 2.19308 0.00007 0.00003 -0.00007 -0.00004 2.19304 A1 2.00060 -0.00040 0.00069 -0.00077 -0.00008 2.00053 A2 1.91583 0.00056 0.00234 0.00044 0.00278 1.91862 A3 1.91992 0.00043 0.00051 0.00060 0.00111 1.92103 A4 1.88679 0.00001 -0.00172 0.00034 -0.00137 1.88541 A5 1.88111 -0.00024 -0.00056 -0.00052 -0.00108 1.88003 A6 1.85348 -0.00039 -0.00152 -0.00007 -0.00159 1.85189 A7 2.07261 -0.00024 -0.00318 0.00129 -0.00186 2.07075 A8 2.13017 0.00020 0.00332 -0.00128 0.00207 2.13223 A9 2.07999 0.00003 0.00001 -0.00003 -0.00001 2.07998 A10 2.10400 -0.00011 -0.00013 -0.00002 -0.00016 2.10385 A11 2.09077 -0.00007 -0.00057 -0.00007 -0.00063 2.09014 A12 2.08841 0.00018 0.00069 0.00010 0.00079 2.08920 A13 2.09524 0.00012 0.00028 0.00002 0.00030 2.09553 A14 2.08973 -0.00006 -0.00002 -0.00003 -0.00004 2.08968 A15 2.09821 -0.00006 -0.00025 0.00001 -0.00025 2.09796 A16 2.08815 -0.00010 -0.00039 0.00004 -0.00035 2.08780 A17 2.09636 0.00015 0.00046 0.00008 0.00054 2.09689 A18 2.09866 -0.00005 -0.00006 -0.00012 -0.00018 2.09848 A19 2.09964 0.00005 0.00033 -0.00006 0.00026 2.09990 A20 2.09754 -0.00009 -0.00016 -0.00008 -0.00024 2.09731 A21 2.08600 0.00004 -0.00017 0.00015 -0.00002 2.08598 A22 2.09934 0.00001 -0.00010 0.00007 -0.00004 2.09931 A23 2.09062 0.00003 0.00047 -0.00002 0.00046 2.09109 A24 2.09316 -0.00005 -0.00035 -0.00005 -0.00040 2.09276 A25 3.13359 0.00023 0.00221 -0.00019 0.00202 3.13561 A26 3.15401 -0.00042 -0.00320 -0.00198 -0.00518 3.14883 D1 -2.77956 -0.00013 -0.09597 0.02096 -0.07501 -2.85457 D2 0.39344 -0.00012 -0.10490 0.02154 -0.08335 0.31008 D3 -0.65251 0.00002 -0.09594 0.02120 -0.07474 -0.72725 D4 2.52049 0.00004 -0.10486 0.02178 -0.08308 2.43741 D5 1.38088 0.00013 -0.09611 0.02173 -0.07438 1.30649 D6 -1.72931 0.00014 -0.10504 0.02231 -0.08272 -1.81203 D7 -3.10653 0.00002 -0.00984 0.00067 -0.00921 -3.11575 D8 0.03631 0.00001 -0.01015 0.00051 -0.00968 0.02663 D9 0.00457 0.00001 -0.00117 0.00008 -0.00109 0.00349 D10 -3.13577 0.00000 -0.00149 -0.00008 -0.00156 -3.13733 D11 3.10855 -0.00004 0.00904 -0.00057 0.00843 3.11698 D12 -0.04506 -0.00000 0.01280 -0.00072 0.01204 -0.03302 D13 -0.00151 -0.00002 0.00008 -0.00001 0.00008 -0.00143 D14 3.12806 0.00001 0.00384 -0.00016 0.00369 3.13175 D15 -0.00417 0.00001 0.00144 -0.00020 0.00124 -0.00293 D16 -3.13990 0.00002 -0.00032 0.00013 -0.00019 -3.14010 D17 3.13618 0.00001 0.00176 -0.00004 0.00170 3.13788 D18 0.00044 0.00002 -0.00000 0.00028 0.00027 0.00071 D19 0.00066 -0.00002 -0.00061 0.00024 -0.00037 0.00029 D20 -3.13411 -0.00005 -0.00295 -0.00003 -0.00297 -3.13708 D21 3.13637 -0.00002 0.00116 -0.00008 0.00107 3.13744 D22 0.00159 -0.00006 -0.00117 -0.00035 -0.00153 0.00006 D23 0.00238 0.00001 -0.00047 -0.00017 -0.00063 0.00175 D24 -3.13771 0.00003 -0.00061 0.00005 -0.00056 -3.13827 D25 3.13715 0.00004 0.00187 0.00010 0.00197 3.13912 D26 -0.00294 0.00006 0.00172 0.00032 0.00204 -0.00090 D27 -0.00195 0.00001 0.00074 0.00005 0.00078 -0.00117 D28 -3.13151 -0.00002 -0.00303 0.00020 -0.00284 -3.13435 D29 3.13815 -0.00001 0.00088 -0.00017 0.00071 3.13886 D30 0.00859 -0.00005 -0.00288 -0.00002 -0.00291 0.00568 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.178192 0.001800 NO RMS Displacement 0.041427 0.001200 NO Predicted change in Energy=-7.892792D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008820 -0.056145 0.000220 2 6 0 0.001356 -0.022325 1.526508 3 6 0 1.233686 0.036172 2.188323 4 6 0 1.290384 0.037675 3.581612 5 6 0 0.112439 -0.015898 4.329816 6 6 0 -1.118214 -0.071144 3.675309 7 6 0 -1.174955 -0.075112 2.279986 8 1 0 -2.137353 -0.111478 1.777069 9 1 0 -2.040366 -0.109953 4.248718 10 1 0 0.154949 -0.010563 5.415496 11 1 0 2.253993 0.084843 4.081688 12 1 0 2.155019 0.081580 1.611178 13 6 0 -1.303479 0.261837 -0.609026 14 7 0 -2.332767 0.504690 -1.086899 15 1 0 0.734492 0.648305 -0.394540 16 1 0 0.293635 -1.050286 -0.356880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526696 0.000000 3 C 2.517963 1.400021 0.000000 4 C 3.810919 2.426653 1.394443 0.000000 5 C 4.331481 2.805515 2.417829 1.396507 0.000000 6 C 3.838914 2.423462 2.784615 2.412875 1.394969 7 C 2.560774 1.397935 2.412952 2.790134 2.421300 8 H 2.773249 2.155181 3.399241 3.876597 3.404001 9 H 4.709544 3.403929 3.871174 3.400105 2.156384 10 H 5.417944 3.892038 3.403014 2.157468 1.086525 11 H 4.668895 3.408050 2.151332 1.086666 2.158233 12 H 2.701176 2.157830 1.088124 2.152239 3.401857 13 C 1.465754 2.518700 3.783291 4.933541 5.145301 14 N 2.626231 3.543412 4.864789 5.927927 5.965806 15 H 1.097541 2.162789 2.700941 4.060994 4.811201 16 H 1.098779 2.165475 2.922695 4.205816 4.802906 6 7 8 9 10 6 C 0.000000 7 C 1.396482 0.000000 8 H 2.154898 1.086489 0.000000 9 H 1.086585 2.150826 2.473551 0.000000 10 H 2.157051 3.406500 4.301510 2.488103 0.000000 11 H 3.400185 3.876778 4.963238 4.302018 2.488801 12 H 3.872728 3.400086 4.299913 4.959290 4.299024 13 C 4.301247 2.911433 2.555027 4.927363 6.204521 14 N 4.948267 3.607299 2.936011 5.378856 6.981072 15 H 4.529216 3.364878 3.679762 5.462108 5.875925 16 H 4.382988 3.171873 3.368204 5.248172 5.866906 11 12 13 14 15 11 H 0.000000 12 H 2.472495 0.000000 13 C 5.889799 4.113758 0.000000 14 N 6.923072 5.253462 1.160506 0.000000 15 H 4.760567 2.522296 2.085350 3.147707 0.000000 16 H 4.983213 2.935834 2.082310 3.138290 1.755273 16 16 H 0.000000 Stoichiometry C8H7N Framework group C1[X(C8H7N)] Deg. of freedom 42 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 -1.513287 -0.987374 0.190117 2 6 0 -0.104219 -0.409846 0.081526 3 6 0 0.974317 -1.292343 -0.052701 4 6 0 2.280472 -0.809313 -0.124187 5 6 0 2.522430 0.564826 -0.065597 6 6 0 1.451083 1.448629 0.064969 7 6 0 0.143180 0.964822 0.139017 8 1 0 -0.686812 1.659499 0.233863 9 1 0 1.628956 2.519679 0.108313 10 1 0 3.539331 0.942813 -0.125399 11 1 0 3.107676 -1.506049 -0.229720 12 1 0 0.792298 -2.363982 -0.102421 13 6 0 -2.589289 -0.021909 -0.051813 14 7 0 -3.438169 0.748019 -0.234538 15 1 0 -1.633946 -1.815439 -0.520056 16 1 0 -1.668440 -1.417604 1.189190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3353316 1.0431953 0.8513379 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.3143246229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 4.65D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93499/Gau-41515.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.002389 0.000075 -0.001483 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=64134755. 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) = -363.801843498 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0098 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 0.000430211 0.000376798 0.000380143 2 6 -0.000807486 0.000273422 0.000022886 3 6 0.000252790 -0.000009982 0.000102284 4 6 -0.000082672 -0.000117426 -0.000272002 5 6 -0.000165593 0.000020162 0.000043939 6 6 0.000218585 -0.000092858 0.000127553 7 6 0.000179156 -0.000086604 -0.000110867 8 1 0.000085434 0.000057834 0.000079278 9 1 0.000025240 0.000049777 0.000010422 10 1 -0.000035813 -0.000022628 -0.000019675 11 1 -0.000018107 0.000044000 -0.000021126 12 1 -0.000038887 0.000048111 -0.000020923 13 6 0.000040833 -0.000150841 0.000088620 14 7 -0.000027335 0.000050247 -0.000091702 15 1 -0.000089498 -0.000249784 -0.000058056 16 1 0.000033140 -0.000190228 -0.000260773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807486 RMS 0.000192278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508605 RMS 0.000120085 Search for a local minimum. Step number 10 out of a maximum of 82 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 1 2 3 4 5 6 7 8 9 10 DE= 4.33D-06 DEPred=-7.89D-06 R=-5.49D-01 Trust test=-5.49D-01 RLast= 1.95D-01 DXMaxT set to 2.50D-01 ITU= -1 1 -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00000 0.01464 0.01889 0.02115 0.02120 Eigenvalues --- 0.02129 0.02134 0.02149 0.02174 0.02271 Eigenvalues --- 0.04844 0.06311 0.07466 0.09090 0.15890 Eigenvalues --- 0.15999 0.16000 0.16005 0.16025 0.16256 Eigenvalues --- 0.16306 0.21896 0.22047 0.22577 0.23736 Eigenvalues --- 0.28853 0.30709 0.32717 0.34855 0.35048 Eigenvalues --- 0.35086 0.35189 0.35195 0.36691 0.41215 Eigenvalues --- 0.41888 0.42381 0.45975 0.46281 0.47162 Eigenvalues --- 1.01395 1.24342 Eigenvalue 1 is 3.87D-07 Eigenvector: D6 D4 D2 D5 D3 1 0.41944 0.41173 0.41108 0.40653 0.39882 D1 D12 A8 A7 D7 1 0.39817 -0.02158 -0.02122 0.02087 0.01582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.16678368D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.30993 0.69007 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09314620 RMS(Int)= 0.00390184 Iteration 2 RMS(Cart)= 0.00587441 RMS(Int)= 0.00001073 Iteration 3 RMS(Cart)= 0.00002135 RMS(Int)= 0.00000637 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88504 -0.00006 0.00072 -0.00156 -0.00085 2.88419 R2 2.76987 -0.00003 -0.00025 0.00125 0.00099 2.77087 R3 2.07405 -0.00020 0.00024 -0.00140 -0.00116 2.07289 R4 2.07639 0.00027 0.00005 0.00001 0.00006 2.07645 R5 2.64566 0.00006 -0.00046 -0.00138 -0.00184 2.64381 R6 2.64172 -0.00021 0.00077 0.00110 0.00187 2.64358 R7 2.63512 -0.00021 0.00062 0.00101 0.00163 2.63675 R8 2.05626 -0.00002 0.00014 -0.00044 -0.00031 2.05595 R9 2.63902 0.00002 -0.00022 -0.00118 -0.00140 2.63762 R10 2.05350 -0.00002 0.00008 -0.00018 -0.00010 2.05340 R11 2.63611 -0.00023 0.00061 0.00090 0.00151 2.63762 R12 2.05324 -0.00002 0.00009 -0.00008 0.00001 2.05324 R13 2.63897 0.00008 -0.00029 -0.00148 -0.00177 2.63720 R14 2.05335 -0.00002 0.00004 -0.00007 -0.00003 2.05332 R15 2.05317 -0.00011 0.00024 0.00018 0.00041 2.05358 R16 2.19304 0.00007 0.00003 -0.00007 -0.00004 2.19299 A1 2.00053 0.00007 0.00005 -0.00477 -0.00472 1.99580 A2 1.91862 0.00016 -0.00192 0.00245 0.00053 1.91914 A3 1.92103 0.00018 -0.00077 0.00207 0.00130 1.92233 A4 1.88541 -0.00006 0.00095 0.00174 0.00269 1.88811 A5 1.88003 -0.00019 0.00075 -0.00147 -0.00072 1.87931 A6 1.85189 -0.00019 0.00110 0.00027 0.00137 1.85325 A7 2.07075 -0.00049 0.00128 0.00665 0.00793 2.07868 A8 2.13223 0.00051 -0.00143 -0.00678 -0.00821 2.12403 A9 2.07998 -0.00002 0.00001 0.00009 0.00009 2.08007 A10 2.10385 -0.00002 0.00011 -0.00038 -0.00027 2.10358 A11 2.09014 -0.00003 0.00044 -0.00012 0.00031 2.09045 A12 2.08920 0.00005 -0.00055 0.00050 -0.00004 2.08915 A13 2.09553 0.00007 -0.00021 0.00018 -0.00002 2.09551 A14 2.08968 -0.00004 0.00003 -0.00020 -0.00017 2.08951 A15 2.09796 -0.00002 0.00017 0.00001 0.00018 2.09814 A16 2.08780 -0.00006 0.00024 0.00021 0.00045 2.08825 A17 2.09689 0.00007 -0.00037 0.00037 0.00000 2.09689 A18 2.09848 -0.00001 0.00012 -0.00058 -0.00046 2.09802 A19 2.09990 0.00004 -0.00018 -0.00046 -0.00064 2.09926 A20 2.09731 -0.00004 0.00017 -0.00036 -0.00019 2.09711 A21 2.08598 0.00000 0.00001 0.00081 0.00083 2.08681 A22 2.09931 -0.00001 0.00002 0.00035 0.00038 2.09968 A23 2.09109 0.00003 -0.00032 -0.00033 -0.00066 2.09043 A24 2.09276 -0.00003 0.00027 -0.00002 0.00025 2.09301 A25 3.13561 0.00017 -0.00139 -0.00049 -0.00188 3.13373 A26 3.14883 -0.00006 0.00357 -0.00218 0.00140 3.15023 D1 -2.85457 -0.00006 0.05176 0.11647 0.16824 -2.68634 D2 0.31008 0.00001 0.05752 0.11846 0.17598 0.48607 D3 -0.72725 0.00003 0.05157 0.11723 0.16880 -0.55844 D4 2.43741 0.00010 0.05733 0.11922 0.17655 2.61396 D5 1.30649 -0.00001 0.05133 0.12021 0.17154 1.47804 D6 -1.81203 0.00006 0.05709 0.12220 0.17929 -1.63275 D7 -3.11575 0.00008 0.00636 0.00299 0.00937 -3.10637 D8 0.02663 0.00008 0.00668 0.00274 0.00944 0.03607 D9 0.00349 0.00002 0.00075 0.00096 0.00171 0.00519 D10 -3.13733 0.00002 0.00107 0.00071 0.00177 -3.13555 D11 3.11698 -0.00009 -0.00582 -0.00295 -0.00874 3.10823 D12 -0.03302 -0.00009 -0.00831 -0.00403 -0.01232 -0.04534 D13 -0.00143 -0.00002 -0.00005 -0.00103 -0.00109 -0.00252 D14 3.13175 -0.00002 -0.00255 -0.00211 -0.00466 3.12709 D15 -0.00293 -0.00001 -0.00085 -0.00027 -0.00112 -0.00405 D16 -3.14010 0.00001 0.00013 0.00025 0.00038 -3.13971 D17 3.13788 -0.00001 -0.00118 -0.00002 -0.00118 3.13670 D18 0.00071 0.00002 -0.00019 0.00050 0.00032 0.00103 D19 0.00029 0.00000 0.00025 -0.00036 -0.00011 0.00018 D20 -3.13708 0.00001 0.00205 -0.00085 0.00120 -3.13589 D21 3.13744 -0.00003 -0.00074 -0.00088 -0.00162 3.13582 D22 0.00006 -0.00002 0.00106 -0.00137 -0.00031 -0.00025 D23 0.00175 0.00000 0.00044 0.00029 0.00072 0.00247 D24 -3.13827 0.00003 0.00039 0.00104 0.00143 -3.13684 D25 3.13912 -0.00000 -0.00136 0.00078 -0.00058 3.13854 D26 -0.00090 0.00002 -0.00141 0.00153 0.00012 -0.00078 D27 -0.00117 0.00000 -0.00054 0.00042 -0.00012 -0.00129 D28 -3.13435 0.00000 0.00196 0.00149 0.00346 -3.13089 D29 3.13886 -0.00002 -0.00049 -0.00033 -0.00082 3.13804 D30 0.00568 -0.00002 0.00201 0.00075 0.00276 0.00844 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.410855 0.001800 NO RMS Displacement 0.093169 0.001200 NO Predicted change in Energy=-1.491392D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021688 -0.109721 0.000994 2 6 0 0.000024 -0.045399 1.525733 3 6 0 1.228571 0.074328 2.184263 4 6 0 1.286574 0.093534 3.578233 5 6 0 0.113355 -0.002178 4.328274 6 6 0 -1.115449 -0.117188 3.676366 7 6 0 -1.172964 -0.139566 2.282186 8 1 0 -2.133646 -0.219260 1.780517 9 1 0 -2.034267 -0.187787 4.252059 10 1 0 0.156550 0.017984 5.413756 11 1 0 2.247681 0.188807 4.076154 12 1 0 2.146326 0.153922 1.605426 13 6 0 -1.270685 0.360637 -0.606249 14 7 0 -2.265556 0.722105 -1.081952 15 1 0 0.803784 0.483940 -0.410603 16 1 0 0.145389 -1.141959 -0.336577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526249 0.000000 3 C 2.522634 1.399045 0.000000 4 C 3.814380 2.426370 1.395308 0.000000 5 C 4.330722 2.805165 2.417921 1.395766 0.000000 6 C 3.834674 2.423769 2.785226 2.413244 1.395769 7 C 2.555418 1.398924 2.413030 2.789875 2.420738 8 H 2.763886 2.155850 3.399074 3.876534 3.403998 9 H 4.704054 3.404625 3.871770 3.400172 2.156975 10 H 5.417201 3.891689 3.403238 2.156804 1.086528 11 H 4.673979 3.407560 2.151962 1.086614 2.157635 12 H 2.709980 2.157010 1.087962 2.152856 3.401652 13 C 1.466280 2.514938 3.757022 4.911294 5.137774 14 N 2.626718 3.538634 4.826666 5.893220 5.954355 15 H 1.096928 2.162319 2.661119 4.036869 4.813518 16 H 1.098811 2.166050 3.001212 4.260807 4.802183 6 7 8 9 10 6 C 0.000000 7 C 1.395546 0.000000 8 H 2.154387 1.086706 0.000000 9 H 1.086570 2.150481 2.473739 0.000000 10 H 2.157493 3.405754 4.301360 2.488285 0.000000 11 H 3.400605 3.876463 4.963113 4.302075 2.488210 12 H 3.873174 3.400269 4.299777 4.959717 4.298961 13 C 4.311984 2.933055 2.603389 4.948433 6.196360 14 N 4.966764 3.640557 3.016173 5.416002 6.968257 15 H 4.555011 3.398147 3.731486 5.499652 5.878705 16 H 4.329386 3.098510 3.244605 5.168842 5.866167 11 12 13 14 15 11 H 0.000000 12 H 2.473052 0.000000 13 C 5.859465 4.075562 0.000000 14 N 6.874574 5.197070 1.160482 0.000000 15 H 4.722597 2.444525 2.087320 3.150917 0.000000 16 H 5.065843 3.074806 2.082255 3.137351 1.755709 16 16 H 0.000000 Stoichiometry C8H7N Framework group C1[X(C8H7N)] Deg. of freedom 42 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 -1.521043 -0.951448 0.301105 2 6 0 -0.107764 -0.400576 0.131940 3 6 0 0.949583 -1.292451 -0.077587 4 6 0 2.258917 -0.824541 -0.194166 5 6 0 2.523041 0.543227 -0.106912 6 6 0 1.471359 1.437858 0.097469 7 6 0 0.162257 0.969391 0.217207 8 1 0 -0.653344 1.671893 0.366256 9 1 0 1.667045 2.504696 0.162259 10 1 0 3.541481 0.909460 -0.202810 11 1 0 3.070009 -1.528708 -0.358506 12 1 0 0.749899 -2.359402 -0.151090 13 6 0 -2.584096 -0.016393 -0.080428 14 7 0 -3.422449 0.731287 -0.371728 15 1 0 -1.640081 -1.865872 -0.292957 16 1 0 -1.691391 -1.241478 1.347169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2863550 1.0418381 0.8577119 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.2904913022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 4.67D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93499/Gau-41515.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999980 0.005288 -0.000061 0.003324 Ang= 0.72 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=64134755. 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) = -363.801854212 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0098 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 0.000560976 0.000379890 0.000607213 2 6 -0.001083037 0.000301562 -0.000043933 3 6 0.000361782 -0.000027705 0.000180957 4 6 -0.000067676 -0.000132889 -0.000368988 5 6 -0.000227879 0.000004599 0.000078421 6 6 0.000267531 -0.000099599 0.000197195 7 6 0.000241586 -0.000059685 -0.000175719 8 1 0.000075639 0.000057201 0.000081473 9 1 0.000017799 0.000063680 0.000014472 10 1 -0.000042470 -0.000027171 -0.000016473 11 1 -0.000001195 0.000053080 -0.000013777 12 1 -0.000039001 0.000047731 -0.000041088 13 6 0.000110033 -0.000100146 0.000063597 14 7 -0.000144621 0.000058708 -0.000116714 15 1 -0.000099556 -0.000197575 -0.000120769 16 1 0.000070089 -0.000321680 -0.000325868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083037 RMS 0.000252547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000627251 RMS 0.000147745 Search for a local minimum. Step number 11 out of a maximum of 82 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 7 8 9 10 11 DE= -1.07D-05 DEPred=-1.49D-05 R= 7.18D-01 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 4.2090D-01 1.2769D+00 Trust test= 7.18D-01 RLast= 4.26D-01 DXMaxT set to 4.21D-01 ITU= 1 -1 1 -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00009 0.00898 0.01582 0.02013 0.02115 Eigenvalues --- 0.02122 0.02129 0.02137 0.02149 0.02223 Eigenvalues --- 0.03405 0.05755 0.06502 0.07546 0.12369 Eigenvalues --- 0.15986 0.15999 0.16000 0.16005 0.16033 Eigenvalues --- 0.16321 0.20360 0.22015 0.22177 0.23120 Eigenvalues --- 0.26898 0.30047 0.32734 0.34197 0.34918 Eigenvalues --- 0.35068 0.35178 0.35191 0.35454 0.38165 Eigenvalues --- 0.41792 0.42528 0.44298 0.46234 0.46563 Eigenvalues --- 0.48060 1.24564 Eigenvalue 1 is 8.55D-05 Eigenvector: D6 D4 D2 D5 D3 1 0.42196 0.41536 0.41462 0.40201 0.39541 D1 D12 D8 D7 D11 1 0.39467 -0.02974 0.02340 0.02309 -0.02183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.32136339D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.62640 2.54683 -2.00000 1.07957 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10502210 RMS(Int)= 0.00488601 Iteration 2 RMS(Cart)= 0.00750537 RMS(Int)= 0.00002058 Iteration 3 RMS(Cart)= 0.00003717 RMS(Int)= 0.00001369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88419 -0.00011 0.00116 -0.00572 -0.00456 2.87963 R2 2.77087 0.00004 -0.00129 -0.00066 -0.00195 2.76892 R3 2.07289 -0.00014 0.00155 -0.00541 -0.00386 2.06904 R4 2.07645 0.00041 0.00017 0.00004 0.00021 2.07666 R5 2.64381 0.00015 0.00260 -0.00063 0.00196 2.64577 R6 2.64358 -0.00026 -0.00258 -0.00298 -0.00556 2.63802 R7 2.63675 -0.00026 -0.00230 -0.00151 -0.00381 2.63294 R8 2.05595 -0.00001 0.00042 -0.00119 -0.00077 2.05518 R9 2.63762 0.00008 0.00194 -0.00071 0.00123 2.63885 R10 2.05340 -0.00000 0.00015 -0.00103 -0.00089 2.05252 R11 2.63762 -0.00026 -0.00213 -0.00211 -0.00423 2.63339 R12 2.05324 -0.00002 -0.00001 -0.00058 -0.00059 2.05265 R13 2.63720 0.00015 0.00248 -0.00093 0.00155 2.63875 R14 2.05332 -0.00001 0.00004 -0.00044 -0.00040 2.05292 R15 2.05358 -0.00011 -0.00060 -0.00108 -0.00167 2.05190 R16 2.19299 0.00019 0.00010 -0.00071 -0.00061 2.19238 A1 1.99580 0.00006 0.00650 -0.00659 -0.00009 1.99572 A2 1.91914 0.00021 -0.00057 0.00990 0.00931 1.92846 A3 1.92233 0.00022 -0.00154 0.00397 0.00243 1.92476 A4 1.88811 -0.00011 -0.00379 0.00295 -0.00085 1.88725 A5 1.87931 -0.00018 0.00086 -0.00612 -0.00525 1.87405 A6 1.85325 -0.00024 -0.00211 -0.00433 -0.00645 1.84681 A7 2.07868 -0.00061 -0.01114 -0.00122 -0.01231 2.06637 A8 2.12403 0.00063 0.01145 -0.00007 0.01143 2.13546 A9 2.08007 -0.00002 -0.00020 0.00117 0.00100 2.08107 A10 2.10358 -0.00002 0.00039 -0.00172 -0.00134 2.10224 A11 2.09045 -0.00004 -0.00049 -0.00092 -0.00140 2.08905 A12 2.08915 0.00006 0.00010 0.00263 0.00274 2.09190 A13 2.09551 0.00007 0.00007 0.00130 0.00136 2.09688 A14 2.08951 -0.00005 0.00021 -0.00074 -0.00053 2.08898 A15 2.09814 -0.00002 -0.00027 -0.00056 -0.00083 2.09731 A16 2.08825 -0.00008 -0.00067 -0.00092 -0.00159 2.08667 A17 2.09689 0.00008 0.00005 0.00211 0.00216 2.09905 A18 2.09802 -0.00001 0.00062 -0.00118 -0.00056 2.09746 A19 2.09926 0.00005 0.00090 0.00042 0.00132 2.10058 A20 2.09711 -0.00005 0.00022 -0.00109 -0.00087 2.09625 A21 2.08681 -0.00000 -0.00113 0.00066 -0.00046 2.08635 A22 2.09968 -0.00001 -0.00049 -0.00027 -0.00077 2.09891 A23 2.09043 0.00004 0.00092 0.00019 0.00112 2.09155 A24 2.09301 -0.00003 -0.00040 0.00007 -0.00031 2.09270 A25 3.13373 0.00009 0.00273 0.01513 0.01787 3.15160 A26 3.15023 0.00002 -0.00119 -0.00823 -0.00943 3.14080 D1 -2.68634 -0.00007 -0.22985 0.03255 -0.19731 -2.88364 D2 0.48607 0.00002 -0.23897 0.03717 -0.20181 0.28426 D3 -0.55844 -0.00000 -0.23061 0.03925 -0.19136 -0.74981 D4 2.61396 0.00008 -0.23973 0.04386 -0.19586 2.41810 D5 1.47804 -0.00004 -0.23442 0.04219 -0.19222 1.28581 D6 -1.63275 0.00005 -0.24354 0.04681 -0.19672 -1.82947 D7 -3.10637 0.00009 -0.01144 0.00858 -0.00291 -3.10928 D8 0.03607 0.00009 -0.01163 0.00964 -0.00202 0.03404 D9 0.00519 0.00002 -0.00242 0.00406 0.00164 0.00684 D10 -3.13555 0.00002 -0.00260 0.00512 0.00253 -3.13302 D11 3.10823 -0.00011 0.01066 -0.00954 0.00109 3.10932 D12 -0.04534 -0.00011 0.01547 -0.00984 0.00560 -0.03974 D13 -0.00252 -0.00001 0.00165 -0.00487 -0.00322 -0.00575 D14 3.12709 -0.00001 0.00646 -0.00518 0.00129 3.12838 D15 -0.00405 -0.00001 0.00142 0.00055 0.00196 -0.00209 D16 -3.13971 0.00002 -0.00030 0.00151 0.00120 -3.13851 D17 3.13670 -0.00001 0.00160 -0.00052 0.00107 3.13777 D18 0.00103 0.00002 -0.00012 0.00044 0.00031 0.00135 D19 0.00018 -0.00000 0.00038 -0.00435 -0.00396 -0.00378 D20 -3.13589 0.00001 -0.00142 -0.00567 -0.00709 3.14021 D21 3.13582 -0.00003 0.00211 -0.00532 -0.00320 3.13262 D22 -0.00025 -0.00002 0.00031 -0.00663 -0.00633 -0.00658 D23 0.00247 0.00000 -0.00115 0.00354 0.00239 0.00486 D24 -3.13684 0.00003 -0.00183 0.00621 0.00437 -3.13248 D25 3.13854 -0.00000 0.00065 0.00487 0.00552 -3.13912 D26 -0.00078 0.00003 -0.00003 0.00754 0.00750 0.00673 D27 -0.00129 0.00000 0.00013 0.00110 0.00122 -0.00007 D28 -3.13089 -0.00000 -0.00469 0.00140 -0.00331 -3.13420 D29 3.13804 -0.00002 0.00081 -0.00156 -0.00075 3.13729 D30 0.00844 -0.00003 -0.00401 -0.00126 -0.00528 0.00316 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.470590 0.001800 NO RMS Displacement 0.105733 0.001200 NO Predicted change in Energy=-3.185084D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005485 -0.048943 0.004212 2 6 0 -0.000149 -0.014020 1.527637 3 6 0 1.233330 0.035884 2.188141 4 6 0 1.289540 0.030421 3.580288 5 6 0 0.112250 -0.022518 4.329403 6 6 0 -1.117449 -0.065191 3.675229 7 6 0 -1.175058 -0.061066 2.280060 8 1 0 -2.137443 -0.087542 1.777944 9 1 0 -2.039194 -0.097955 4.249242 10 1 0 0.153764 -0.028174 5.414809 11 1 0 2.253008 0.072405 4.079967 12 1 0 2.152958 0.080814 1.609319 13 6 0 -1.307467 0.241224 -0.602088 14 7 0 -2.333086 0.473079 -1.092312 15 1 0 0.723703 0.661868 -0.398040 16 1 0 0.310776 -1.038089 -0.355234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523835 0.000000 3 C 2.512250 1.400081 0.000000 4 C 3.804170 2.424593 1.393293 0.000000 5 C 4.326874 2.804032 2.417692 1.396420 0.000000 6 C 3.835765 2.421390 2.783489 2.410758 1.393529 7 C 2.558815 1.395982 2.412091 2.788048 2.420424 8 H 2.773600 2.153156 3.397882 3.873832 3.402248 9 H 4.707297 3.401747 3.869814 3.397713 2.154258 10 H 5.412979 3.890243 3.403080 2.158445 1.086214 11 H 4.661254 3.405668 2.149438 1.086145 2.157330 12 H 2.692969 2.156742 1.087552 2.152383 3.402062 13 C 1.465249 2.511963 3.779311 4.927591 5.138556 14 N 2.625375 3.541750 4.865370 5.928959 5.968272 15 H 1.094886 2.165415 2.709226 4.067677 4.815701 16 H 1.098923 2.165778 2.910889 4.193808 4.797564 6 7 8 9 10 6 C 0.000000 7 C 1.396364 0.000000 8 H 2.154201 1.085821 0.000000 9 H 1.086360 2.150759 2.473272 0.000000 10 H 2.154876 3.404923 4.298830 2.484448 0.000000 11 H 3.397459 3.874160 4.959935 4.298916 2.489728 12 H 3.871029 3.397899 4.297013 4.957347 4.300048 13 C 4.292486 2.900981 2.541947 4.917913 6.197646 14 N 4.949440 3.605445 2.931030 5.380022 6.984146 15 H 4.528795 3.361570 3.671876 5.459685 5.881343 16 H 4.385315 3.179159 3.383454 5.254275 5.859861 11 12 13 14 15 11 H 0.000000 12 H 2.472687 0.000000 13 C 5.884481 4.109817 0.000000 14 N 6.924251 5.251407 1.160159 0.000000 15 H 4.768520 2.531775 2.084282 3.140321 0.000000 16 H 4.967541 2.916341 2.077568 3.133196 1.749913 16 16 H 0.000000 Stoichiometry C8H7N Framework group C1[X(C8H7N)] Deg. of freedom 42 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 -1.509326 -0.989470 0.175808 2 6 0 -0.104672 -0.408222 0.070116 3 6 0 0.974183 -1.292161 -0.052149 4 6 0 2.279553 -0.808887 -0.113159 5 6 0 2.522030 0.565095 -0.055137 6 6 0 1.450055 1.448075 0.059487 7 6 0 0.141439 0.964913 0.122019 8 1 0 -0.688812 1.659831 0.204360 9 1 0 1.627892 2.519130 0.096824 10 1 0 3.538970 0.943999 -0.101231 11 1 0 3.107104 -1.505533 -0.210906 12 1 0 0.790421 -2.362947 -0.101338 13 6 0 -2.583446 -0.016876 -0.041629 14 7 0 -3.441388 0.744465 -0.215601 15 1 0 -1.640453 -1.807609 -0.539895 16 1 0 -1.664302 -1.432924 1.169268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3516794 1.0446911 0.8518822 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.5967586880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 4.62D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93499/Gau-41515.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999979 -0.005504 -0.000006 -0.003476 Ang= -0.75 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=64134755. 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) = -363.801802777 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0098 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 -0.002018937 -0.001711711 -0.000415355 2 6 0.001488057 0.000040428 -0.000104861 3 6 -0.000400336 0.000096858 0.000251467 4 6 0.000647586 -0.000025252 0.000361256 5 6 0.000168867 -0.000048746 0.000131094 6 6 -0.000652601 0.000095051 0.000177797 7 6 -0.000588090 -0.000117753 0.000364239 8 1 -0.000326908 -0.000059013 -0.000107285 9 1 -0.000193669 -0.000136081 -0.000005651 10 1 0.000197889 0.000202399 0.000164416 11 1 0.000343402 -0.000074619 0.000216971 12 1 0.000370590 -0.000052313 -0.000020607 13 6 0.000954956 0.001053820 -0.001375473 14 7 -0.001055367 -0.000207195 0.000088007 15 1 0.000812584 0.001406577 -0.000110801 16 1 0.000251978 -0.000462449 0.000384787 ------------------------------------------------------------------- Cartesian Forces: Max 0.002018937 RMS 0.000644648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001565852 RMS 0.000499438 Search for a local minimum. Step number 12 out of a maximum of 82 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 1 2 3 4 5 6 7 8 9 10 11 12 DE= 5.14D-05 DEPred=-3.19D-07 R=-1.61D+02 Trust test=-1.61D+02 RLast= 4.81D-01 DXMaxT set to 2.10D-01 ITU= -1 1 -1 1 -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00005 0.01480 0.01862 0.02060 0.02117 Eigenvalues --- 0.02121 0.02129 0.02137 0.02146 0.02213 Eigenvalues --- 0.05215 0.06218 0.07424 0.08854 0.14431 Eigenvalues --- 0.15000 0.15994 0.16000 0.16001 0.16033 Eigenvalues --- 0.16058 0.18022 0.21977 0.22024 0.23372 Eigenvalues --- 0.24055 0.29368 0.32771 0.33833 0.34935 Eigenvalues --- 0.35047 0.35185 0.35191 0.35351 0.37500 Eigenvalues --- 0.41779 0.42877 0.44898 0.45946 0.46337 Eigenvalues --- 0.48498 1.15380 Eigenvalue 1 is 5.42D-05 Eigenvector: D6 D2 D4 D5 D1 1 0.42313 0.41787 0.41750 0.39821 0.39295 D3 D12 D8 D7 D11 1 0.39258 -0.03651 0.02949 0.02731 -0.02689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-9.42531760D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 6 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32233 0.29209 0.00000 0.38558 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07991867 RMS(Int)= 0.00283596 Iteration 2 RMS(Cart)= 0.00438444 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00001288 RMS(Int)= 0.00000380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87963 0.00143 0.00382 0.00026 0.00408 2.88371 R2 2.76892 0.00079 0.00079 0.00073 0.00152 2.77044 R3 2.06904 0.00150 0.00320 0.00016 0.00335 2.07239 R4 2.07666 0.00036 -0.00014 0.00067 0.00053 2.07719 R5 2.64577 0.00077 -0.00087 -0.00018 -0.00105 2.64472 R6 2.63802 0.00119 0.00348 0.00069 0.00417 2.64219 R7 2.63294 0.00054 0.00230 0.00044 0.00273 2.63567 R8 2.05518 0.00032 0.00072 0.00000 0.00072 2.05590 R9 2.63885 0.00038 -0.00042 -0.00024 -0.00066 2.63820 R10 2.05252 0.00040 0.00068 0.00012 0.00081 2.05333 R11 2.63339 0.00092 0.00263 0.00047 0.00309 2.63648 R12 2.05265 0.00017 0.00045 0.00005 0.00050 2.05314 R13 2.63875 0.00052 -0.00052 -0.00024 -0.00076 2.63798 R14 2.05292 0.00017 0.00030 0.00005 0.00035 2.05327 R15 2.05190 0.00034 0.00111 0.00016 0.00126 2.05317 R16 2.19238 0.00085 0.00045 0.00017 0.00062 2.19300 A1 1.99572 0.00157 0.00191 -0.00047 0.00144 1.99716 A2 1.92846 -0.00101 -0.00759 -0.00000 -0.00759 1.92087 A3 1.92476 -0.00076 -0.00258 0.00052 -0.00206 1.92271 A4 1.88725 -0.00053 0.00007 0.00009 0.00016 1.88741 A5 1.87405 0.00010 0.00426 -0.00031 0.00395 1.87800 A6 1.84681 0.00060 0.00445 0.00021 0.00468 1.85148 A7 2.06637 0.00031 0.00600 0.00186 0.00786 2.07422 A8 2.13546 0.00008 -0.00538 -0.00171 -0.00709 2.12836 A9 2.08107 -0.00039 -0.00071 -0.00023 -0.00094 2.08012 A10 2.10224 0.00044 0.00107 0.00013 0.00120 2.10344 A11 2.08905 -0.00004 0.00108 -0.00006 0.00102 2.09007 A12 2.09190 -0.00041 -0.00215 -0.00007 -0.00222 2.08968 A13 2.09688 -0.00024 -0.00103 -0.00003 -0.00106 2.09582 A14 2.08898 0.00016 0.00044 -0.00001 0.00044 2.08942 A15 2.09731 0.00008 0.00059 0.00003 0.00062 2.09793 A16 2.08667 0.00019 0.00104 0.00009 0.00113 2.08780 A17 2.09905 -0.00030 -0.00167 -0.00000 -0.00167 2.09738 A18 2.09746 0.00011 0.00063 -0.00009 0.00053 2.09800 A19 2.10058 -0.00003 -0.00075 -0.00014 -0.00089 2.09970 A20 2.09625 0.00013 0.00075 -0.00008 0.00067 2.09692 A21 2.08635 -0.00010 0.00000 0.00022 0.00022 2.08657 A22 2.09891 0.00002 0.00039 0.00018 0.00057 2.09949 A23 2.09155 0.00005 -0.00069 -0.00009 -0.00077 2.09078 A24 2.09270 -0.00007 0.00027 -0.00010 0.00017 2.09287 A25 3.15160 -0.00125 -0.01216 -0.00491 -0.01707 3.13453 A26 3.14080 0.00071 0.00785 0.00040 0.00825 3.14905 D1 -2.88364 0.00036 0.09776 0.05041 0.14817 -2.73547 D2 0.28426 0.00036 0.10104 0.05419 0.15523 0.43949 D3 -0.74981 0.00003 0.09341 0.05019 0.14360 -0.60621 D4 2.41810 0.00003 0.09669 0.05397 0.15066 2.56876 D5 1.28581 -0.00030 0.09280 0.05076 0.14355 1.42937 D6 -1.82947 -0.00030 0.09608 0.05454 0.15061 -1.67885 D7 -3.10928 -0.00006 0.00191 0.00350 0.00543 -3.10386 D8 0.03404 -0.00007 0.00146 0.00352 0.00499 0.03903 D9 0.00684 -0.00006 -0.00135 -0.00018 -0.00153 0.00530 D10 -3.13302 -0.00007 -0.00180 -0.00017 -0.00197 -3.13499 D11 3.10932 0.00009 -0.00062 -0.00345 -0.00405 3.10527 D12 -0.03974 0.00007 -0.00369 -0.00423 -0.00790 -0.04764 D13 -0.00575 0.00008 0.00257 0.00033 0.00290 -0.00284 D14 3.12838 0.00006 -0.00050 -0.00044 -0.00095 3.12743 D15 -0.00209 -0.00003 -0.00137 -0.00017 -0.00154 -0.00363 D16 -3.13851 -0.00001 -0.00089 0.00043 -0.00046 -3.13897 D17 3.13777 -0.00002 -0.00092 -0.00018 -0.00110 3.13666 D18 0.00135 0.00000 -0.00044 0.00042 -0.00002 0.00133 D19 -0.00378 0.00009 0.00287 0.00037 0.00324 -0.00054 D20 3.14021 0.00010 0.00549 0.00045 0.00594 -3.13704 D21 3.13262 0.00007 0.00238 -0.00023 0.00215 3.13477 D22 -0.00658 0.00008 0.00500 -0.00015 0.00485 -0.00173 D23 0.00486 -0.00007 -0.00165 -0.00022 -0.00188 0.00299 D24 -3.13248 -0.00009 -0.00329 0.00014 -0.00315 -3.13563 D25 -3.13912 -0.00007 -0.00428 -0.00030 -0.00458 3.13948 D26 0.00673 -0.00010 -0.00592 0.00006 -0.00586 0.00087 D27 -0.00007 -0.00002 -0.00108 -0.00013 -0.00121 -0.00128 D28 -3.13420 0.00000 0.00200 0.00064 0.00265 -3.13155 D29 3.13729 0.00001 0.00055 -0.00049 0.00006 3.13735 D30 0.00316 0.00003 0.00363 0.00029 0.00392 0.00709 Item Value Threshold Converged? Maximum Force 0.001566 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.354095 0.001800 NO RMS Displacement 0.079692 0.001200 NO Predicted change in Energy=-5.255470D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017152 -0.095168 0.001619 2 6 0 -0.001241 -0.035665 1.526369 3 6 0 1.229277 0.065923 2.185290 4 6 0 1.287680 0.077572 3.578757 5 6 0 0.113497 -0.008052 4.329077 6 6 0 -1.116102 -0.104486 3.676945 7 6 0 -1.174508 -0.119097 2.282285 8 1 0 -2.136159 -0.184966 1.780938 9 1 0 -2.035640 -0.165977 4.252487 10 1 0 0.156966 0.005160 5.414603 11 1 0 2.249899 0.159407 4.076832 12 1 0 2.147489 0.137592 1.606195 13 6 0 -1.279906 0.331826 -0.608663 14 7 0 -2.284886 0.660458 -1.086933 15 1 0 0.787552 0.527516 -0.407500 16 1 0 0.187234 -1.119845 -0.339722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525993 0.000000 3 C 2.519514 1.399525 0.000000 4 C 3.811606 2.426198 1.394739 0.000000 5 C 4.330306 2.805192 2.417904 1.396073 0.000000 6 C 3.836118 2.423351 2.784758 2.412665 1.395166 7 C 2.557632 1.398186 2.412845 2.789603 2.420877 8 H 2.768434 2.155219 3.398912 3.876049 3.403713 9 H 4.706292 3.404039 3.871275 3.399660 2.156292 10 H 5.416713 3.891666 3.403235 2.157334 1.086476 11 H 4.670299 3.407425 2.151358 1.086573 2.157750 12 H 2.704535 2.157181 1.087934 2.152643 3.401827 13 C 1.466054 2.515630 3.764687 4.918498 5.141825 14 N 2.626506 3.539628 4.838414 5.905222 5.960898 15 H 1.096660 2.163150 2.670346 4.042625 4.814182 16 H 1.099204 2.166394 2.977849 4.242554 4.799917 6 7 8 9 10 6 C 0.000000 7 C 1.395960 0.000000 8 H 2.154493 1.086490 0.000000 9 H 1.086545 2.150685 2.473666 0.000000 10 H 2.156890 3.405830 4.300941 2.487433 0.000000 11 H 3.399928 3.876148 4.962583 4.301462 2.488733 12 H 3.872678 3.399801 4.299327 4.959192 4.299267 13 C 4.310875 2.927801 2.590451 4.944666 6.200891 14 N 4.964447 3.632117 2.993584 5.408746 6.975817 15 H 4.550387 3.391568 3.720884 5.492434 5.879403 16 H 4.343185 3.119416 3.281669 5.190320 5.863345 11 12 13 14 15 11 H 0.000000 12 H 2.472855 0.000000 13 C 5.868825 4.085383 0.000000 14 N 6.890558 5.212703 1.160486 0.000000 15 H 4.731088 2.460982 2.086419 3.149473 0.000000 16 H 5.039546 3.034854 2.081388 3.136747 1.754643 16 16 H 0.000000 Stoichiometry C8H7N Framework group C1[X(C8H7N)] Deg. of freedom 42 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 -1.517961 -0.961976 0.270699 2 6 0 -0.107171 -0.401583 0.114861 3 6 0 0.956153 -1.292043 -0.072475 4 6 0 2.265002 -0.820948 -0.173865 5 6 0 2.524019 0.548509 -0.093142 6 6 0 1.466944 1.440726 0.088594 7 6 0 0.157203 0.969155 0.193014 8 1 0 -0.662189 1.670309 0.325074 9 1 0 1.658246 2.508701 0.147020 10 1 0 3.542569 0.917415 -0.176179 11 1 0 3.080436 -1.523703 -0.321666 12 1 0 0.760338 -2.360028 -0.140781 13 6 0 -2.586442 -0.018115 -0.071046 14 7 0 -3.429134 0.735760 -0.332328 15 1 0 -1.638905 -1.855340 -0.353750 16 1 0 -1.683040 -1.290019 1.306742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3062873 1.0418351 0.8554000 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.3104378539 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 4.66D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93499/Gau-41515.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999989 0.004020 -0.000010 0.002581 Ang= 0.55 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=64134755. 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) = -363.801858054 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0098 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 0.000029742 -0.000009871 0.000202613 2 6 -0.000283220 0.000041270 -0.000106271 3 6 0.000126610 0.000039985 0.000142152 4 6 0.000056886 -0.000053261 -0.000121863 5 6 -0.000060134 0.000005400 0.000046340 6 6 0.000023118 -0.000026885 0.000077620 7 6 0.000038013 -0.000027535 -0.000071128 8 1 -0.000017140 0.000011455 0.000017820 9 1 -0.000016215 0.000008594 -0.000003173 10 1 0.000007890 0.000012744 0.000008224 11 1 0.000039316 0.000013449 0.000020246 12 1 0.000017112 0.000006566 -0.000018065 13 6 0.000029460 0.000076348 0.000027548 14 7 -0.000138953 0.000011452 -0.000103855 15 1 0.000093334 0.000046818 -0.000045324 16 1 0.000054182 -0.000156529 -0.000072884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283220 RMS 0.000079308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178945 RMS 0.000057885 Search for a local minimum. Step number 13 out of a maximum of 82 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 6 7 8 9 10 11 12 13 DE= -5.53D-05 DEPred=-5.26D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 3.5394D-01 1.0967D+00 Trust test= 1.05D+00 RLast= 3.66D-01 DXMaxT set to 3.54D-01 ITU= 1 -1 1 -1 1 -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00008 0.01439 0.01853 0.02017 0.02115 Eigenvalues --- 0.02122 0.02128 0.02137 0.02145 0.02182 Eigenvalues --- 0.05745 0.06184 0.07429 0.08384 0.13529 Eigenvalues --- 0.15224 0.15981 0.16000 0.16002 0.16025 Eigenvalues --- 0.16103 0.17477 0.21377 0.22023 0.22486 Eigenvalues --- 0.23636 0.26523 0.30173 0.33220 0.34944 Eigenvalues --- 0.35054 0.35177 0.35190 0.35223 0.36141 Eigenvalues --- 0.41786 0.42314 0.44316 0.46031 0.46312 Eigenvalues --- 0.46909 1.12518 Eigenvalue 1 is 8.27D-05 Eigenvector: D6 D4 D2 D5 D3 1 0.42282 0.41710 0.41549 0.40026 0.39454 D1 D12 D8 D7 D11 1 0.39293 -0.03334 0.02655 0.02640 -0.02485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.55312761D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.28542 -0.00876 0.30567 -0.65897 0.07664 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05086307 RMS(Int)= 0.00117099 Iteration 2 RMS(Cart)= 0.00176673 RMS(Int)= 0.00000689 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88371 -0.00001 -0.00051 -0.00016 -0.00067 2.88304 R2 2.77044 0.00015 0.00045 0.00088 0.00133 2.77177 R3 2.07239 0.00011 -0.00076 0.00090 0.00014 2.07253 R4 2.07719 0.00018 0.00025 0.00143 0.00168 2.07887 R5 2.64472 0.00018 -0.00088 0.00063 -0.00025 2.64447 R6 2.64219 -0.00001 0.00082 -0.00008 0.00074 2.64293 R7 2.63567 -0.00007 0.00075 -0.00014 0.00061 2.63629 R8 2.05590 0.00002 -0.00017 0.00010 -0.00007 2.05583 R9 2.63820 0.00008 -0.00068 0.00025 -0.00043 2.63776 R10 2.05333 0.00004 -0.00006 0.00029 0.00023 2.05355 R11 2.63648 0.00003 0.00066 0.00020 0.00086 2.63734 R12 2.05314 0.00001 -0.00001 0.00006 0.00005 2.05319 R13 2.63798 0.00010 -0.00085 0.00027 -0.00058 2.63740 R14 2.05327 0.00001 -0.00002 0.00006 0.00004 2.05331 R15 2.05317 0.00001 0.00016 0.00019 0.00035 2.05352 R16 2.19300 0.00017 -0.00002 0.00047 0.00046 2.19346 A1 1.99716 0.00009 -0.00236 -0.00018 -0.00254 1.99462 A2 1.92087 -0.00003 0.00050 0.00019 0.00070 1.92156 A3 1.92271 0.00001 0.00076 -0.00007 0.00069 1.92340 A4 1.88741 -0.00004 0.00148 0.00007 0.00155 1.88896 A5 1.87800 -0.00002 -0.00066 0.00027 -0.00040 1.87760 A6 1.85148 -0.00003 0.00047 -0.00029 0.00018 1.85166 A7 2.07422 -0.00016 0.00360 -0.00042 0.00316 2.07739 A8 2.12836 0.00018 -0.00380 0.00040 -0.00341 2.12495 A9 2.08012 -0.00002 0.00006 0.00002 0.00007 2.08019 A10 2.10344 0.00003 -0.00017 0.00011 -0.00006 2.10338 A11 2.09007 -0.00002 0.00013 -0.00011 0.00002 2.09008 A12 2.08968 -0.00001 0.00004 0.00000 0.00004 2.08972 A13 2.09582 -0.00001 0.00004 -0.00013 -0.00010 2.09572 A14 2.08942 0.00001 -0.00012 0.00008 -0.00004 2.08938 A15 2.09793 0.00001 0.00007 0.00005 0.00013 2.09806 A16 2.08780 -0.00000 0.00017 0.00003 0.00020 2.08800 A17 2.09738 -0.00001 0.00008 -0.00007 0.00001 2.09739 A18 2.09800 0.00001 -0.00026 0.00004 -0.00022 2.09778 A19 2.09970 0.00002 -0.00028 0.00012 -0.00016 2.09954 A20 2.09692 0.00000 -0.00014 0.00005 -0.00010 2.09682 A21 2.08657 -0.00002 0.00042 -0.00017 0.00025 2.08682 A22 2.09949 -0.00002 0.00017 -0.00015 0.00002 2.09951 A23 2.09078 0.00003 -0.00033 0.00019 -0.00014 2.09064 A24 2.09287 -0.00001 0.00014 -0.00004 0.00009 2.09296 A25 3.13453 0.00006 -0.00118 0.00069 -0.00049 3.13404 A26 3.14905 0.00009 0.00096 0.00124 0.00220 3.15124 D1 -2.73547 0.00002 0.09142 0.00008 0.09150 -2.64397 D2 0.43949 0.00003 0.09734 -0.00001 0.09734 0.53683 D3 -0.60621 0.00002 0.09207 0.00018 0.09225 -0.51396 D4 2.56876 0.00003 0.09799 0.00010 0.09809 2.66685 D5 1.42937 -0.00003 0.09339 -0.00010 0.09329 1.52266 D6 -1.67885 -0.00001 0.09931 -0.00018 0.09913 -1.57972 D7 -3.10386 0.00002 0.00691 0.00013 0.00706 -3.09679 D8 0.03903 0.00001 0.00710 -0.00025 0.00687 0.04591 D9 0.00530 0.00001 0.00109 0.00021 0.00131 0.00661 D10 -3.13499 0.00000 0.00129 -0.00016 0.00112 -3.13388 D11 3.10527 -0.00002 -0.00659 0.00009 -0.00648 3.09879 D12 -0.04764 -0.00002 -0.00880 0.00017 -0.00861 -0.05625 D13 -0.00284 0.00000 -0.00070 0.00002 -0.00068 -0.00353 D14 3.12743 -0.00000 -0.00291 0.00010 -0.00282 3.12461 D15 -0.00363 -0.00001 -0.00064 -0.00048 -0.00111 -0.00475 D16 -3.13897 0.00000 0.00044 0.00011 0.00055 -3.13842 D17 3.13666 -0.00001 -0.00084 -0.00010 -0.00093 3.13574 D18 0.00133 0.00001 0.00025 0.00049 0.00074 0.00206 D19 -0.00054 0.00001 -0.00021 0.00050 0.00029 -0.00025 D20 -3.13704 0.00001 0.00066 0.00030 0.00095 -3.13608 D21 3.13477 -0.00000 -0.00130 -0.00009 -0.00138 3.13338 D22 -0.00173 -0.00000 -0.00043 -0.00029 -0.00072 -0.00245 D23 0.00299 -0.00000 0.00060 -0.00027 0.00033 0.00331 D24 -3.13563 0.00000 0.00118 0.00020 0.00138 -3.13424 D25 3.13948 -0.00001 -0.00027 -0.00006 -0.00033 3.13915 D26 0.00087 -0.00000 0.00032 0.00040 0.00072 0.00159 D27 -0.00128 -0.00000 -0.00014 0.00001 -0.00013 -0.00141 D28 -3.13155 0.00000 0.00208 -0.00007 0.00202 -3.12953 D29 3.13735 -0.00001 -0.00072 -0.00046 -0.00118 3.13617 D30 0.00709 -0.00001 0.00149 -0.00053 0.00096 0.00805 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.217734 0.001800 NO RMS Displacement 0.050908 0.001200 NO Predicted change in Energy=-2.673374D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025616 -0.123663 0.002829 2 6 0 -0.004284 -0.046725 1.526377 3 6 0 1.224534 0.087725 2.182299 4 6 0 1.285189 0.107445 3.575903 5 6 0 0.114774 -0.001609 4.328641 6 6 0 -1.113887 -0.129923 3.679267 7 6 0 -1.174312 -0.153335 2.285119 8 1 0 -2.135325 -0.242175 1.785694 9 1 0 -2.030744 -0.208527 4.257041 10 1 0 0.159687 0.018718 5.414023 11 1 0 2.246123 0.215430 4.071732 12 1 0 2.139655 0.178624 1.601082 13 6 0 -1.257522 0.384939 -0.609634 14 7 0 -2.239099 0.775678 -1.090383 15 1 0 0.820972 0.434786 -0.414601 16 1 0 0.103853 -1.165190 -0.326813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525639 0.000000 3 C 2.521438 1.399394 0.000000 4 C 3.812935 2.426327 1.395063 0.000000 5 C 4.329810 2.805155 2.417920 1.395843 0.000000 6 C 3.834132 2.423443 2.785050 2.413005 1.395622 7 C 2.555236 1.398578 2.413120 2.789852 2.420898 8 H 2.764692 2.155639 3.399233 3.876467 3.404027 9 H 4.703835 3.404298 3.871584 3.399882 2.156662 10 H 5.416237 3.891652 3.403337 2.157154 1.086501 11 H 4.672446 3.407622 2.151723 1.086693 2.157720 12 H 2.708171 2.157043 1.087897 2.152927 3.401794 13 C 1.466758 2.513858 3.747509 4.905211 5.139959 14 N 2.627439 3.538104 4.814611 5.885691 5.959087 15 H 1.096734 2.163399 2.650887 4.030728 4.815340 16 H 1.100093 2.167250 3.020159 4.271573 4.798676 6 7 8 9 10 6 C 0.000000 7 C 1.395653 0.000000 8 H 2.154427 1.086675 0.000000 9 H 1.086567 2.150581 2.473788 0.000000 10 H 2.157189 3.405759 4.301153 2.487617 0.000000 11 H 3.400436 3.876513 4.963110 4.301822 2.488705 12 H 3.872930 3.400071 4.299605 4.959459 4.299344 13 C 4.322081 2.945549 2.627052 4.963325 6.198954 14 N 4.983550 3.659351 3.052640 5.441233 6.973841 15 H 4.563149 3.408157 3.746901 5.510932 5.880754 16 H 4.313160 3.078920 3.213808 5.146205 5.861907 11 12 13 14 15 11 H 0.000000 12 H 2.473217 0.000000 13 C 5.849739 4.058404 0.000000 14 N 6.861379 5.174354 1.160729 0.000000 15 H 4.712362 2.422296 2.088220 3.152289 0.000000 16 H 5.083564 3.109196 2.082362 3.136787 1.755531 16 16 H 0.000000 Stoichiometry C8H7N Framework group C1[X(C8H7N)] Deg. of freedom 42 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 -1.522590 -0.935948 0.331829 2 6 0 -0.109754 -0.392632 0.141366 3 6 0 0.938671 -1.291555 -0.084567 4 6 0 2.250285 -0.833080 -0.209749 5 6 0 2.526128 0.531999 -0.115691 6 6 0 1.483322 1.433227 0.103636 7 6 0 0.171591 0.974320 0.232529 8 1 0 -0.637131 1.682424 0.391965 9 1 0 1.687831 2.498222 0.171398 10 1 0 3.546390 0.891262 -0.218056 11 1 0 3.054079 -1.542338 -0.387996 12 1 0 0.729327 -2.356141 -0.164266 13 6 0 -2.584592 -0.014669 -0.086233 14 7 0 -3.422878 0.722004 -0.405417 15 1 0 -1.643731 -1.873856 -0.223579 16 1 0 -1.694984 -1.183578 1.389734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2788653 1.0396215 0.8587675 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.2226286676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 4.67D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93499/Gau-41515.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999990 0.003883 -0.000141 0.002367 Ang= 0.52 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=64134755. 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) = -363.801857298 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 -0.000005204 -0.000201794 -0.000025006 2 6 0.000144973 -0.000143476 -0.000082474 3 6 -0.000035455 -0.000009946 0.000061108 4 6 0.000038939 0.000077114 -0.000012840 5 6 -0.000047130 -0.000020116 -0.000022801 6 6 0.000019540 0.000056623 0.000028630 7 6 0.000014951 0.000070953 -0.000034104 8 1 0.000011901 -0.000043767 0.000017250 9 1 0.000005881 -0.000016498 -0.000003139 10 1 -0.000000643 -0.000002535 -0.000010138 11 1 -0.000041143 -0.000021152 -0.000013124 12 1 -0.000020538 -0.000031988 -0.000008656 13 6 -0.000246525 0.000089528 -0.000206349 14 7 0.000307988 -0.000111971 0.000181244 15 1 -0.000107336 -0.000008993 0.000039190 16 1 -0.000040199 0.000318018 0.000091207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318018 RMS 0.000101950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373470 RMS 0.000066780 Search for a local minimum. Step number 14 out of a maximum of 82 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 7 8 9 10 11 12 13 14 DE= 7.56D-07 DEPred=-2.67D-06 R=-2.83D-01 Trust test=-2.83D-01 RLast= 2.34D-01 DXMaxT set to 1.77D-01 ITU= -1 1 -1 1 -1 1 -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00016 0.01497 0.01927 0.02073 0.02116 Eigenvalues --- 0.02121 0.02129 0.02137 0.02147 0.02195 Eigenvalues --- 0.06032 0.06327 0.07450 0.08806 0.14317 Eigenvalues --- 0.14799 0.15976 0.16001 0.16002 0.16024 Eigenvalues --- 0.16105 0.17487 0.21098 0.22041 0.22509 Eigenvalues --- 0.23466 0.26618 0.30046 0.33389 0.34943 Eigenvalues --- 0.35055 0.35168 0.35190 0.35213 0.36356 Eigenvalues --- 0.41782 0.42264 0.43955 0.46031 0.46303 Eigenvalues --- 0.47353 1.13316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.63654304D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.56042 0.09251 0.00000 0.01967 0.00000 En-DIIS coefs: 0.32740 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03297401 RMS(Int)= 0.00049563 Iteration 2 RMS(Cart)= 0.00074820 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88304 -0.00008 0.00108 -0.00083 0.00025 2.88329 R2 2.77177 -0.00005 -0.00088 0.00018 -0.00070 2.77107 R3 2.07253 -0.00010 0.00061 -0.00072 -0.00011 2.07242 R4 2.07887 -0.00033 -0.00099 -0.00038 -0.00137 2.07750 R5 2.64447 -0.00004 0.00018 0.00019 0.00037 2.64484 R6 2.64293 -0.00002 -0.00009 -0.00047 -0.00056 2.64237 R7 2.63629 -0.00002 -0.00014 -0.00041 -0.00055 2.63574 R8 2.05583 -0.00002 0.00021 -0.00016 0.00006 2.05588 R9 2.63776 0.00000 0.00034 0.00005 0.00040 2.63816 R10 2.05355 -0.00004 -0.00000 -0.00015 -0.00015 2.05340 R11 2.63734 -0.00006 -0.00019 -0.00045 -0.00064 2.63670 R12 2.05319 -0.00001 0.00005 -0.00009 -0.00004 2.05315 R13 2.63740 -0.00001 0.00043 0.00009 0.00051 2.63792 R14 2.05331 -0.00001 0.00003 -0.00005 -0.00002 2.05330 R15 2.05352 -0.00001 -0.00003 -0.00023 -0.00026 2.05325 R16 2.19346 -0.00037 -0.00018 -0.00023 -0.00041 2.19305 A1 1.99462 0.00004 0.00222 -0.00012 0.00209 1.99671 A2 1.92156 -0.00002 -0.00199 0.00133 -0.00066 1.92090 A3 1.92340 0.00002 -0.00122 0.00107 -0.00015 1.92324 A4 1.88896 -0.00004 -0.00087 -0.00053 -0.00141 1.88756 A5 1.87760 -0.00002 0.00122 -0.00097 0.00025 1.87786 A6 1.85166 0.00002 0.00061 -0.00091 -0.00029 1.85137 A7 2.07739 0.00010 -0.00183 -0.00050 -0.00233 2.07506 A8 2.12495 -0.00008 0.00201 0.00061 0.00261 2.12757 A9 2.08019 -0.00002 -0.00008 -0.00007 -0.00015 2.08005 A10 2.10338 0.00001 0.00021 -0.00007 0.00014 2.10353 A11 2.09008 -0.00002 0.00023 -0.00042 -0.00018 2.08990 A12 2.08972 0.00002 -0.00044 0.00048 0.00004 2.08976 A13 2.09572 -0.00000 -0.00015 0.00018 0.00002 2.09574 A14 2.08938 0.00001 0.00012 -0.00004 0.00008 2.08946 A15 2.09806 -0.00001 0.00004 -0.00014 -0.00010 2.09796 A16 2.08800 0.00000 0.00003 -0.00019 -0.00015 2.08785 A17 2.09739 0.00000 -0.00035 0.00034 -0.00001 2.09738 A18 2.09778 -0.00000 0.00031 -0.00015 0.00016 2.09794 A19 2.09954 -0.00001 0.00004 0.00011 0.00015 2.09969 A20 2.09682 0.00001 0.00025 -0.00017 0.00008 2.09690 A21 2.08682 0.00000 -0.00029 0.00006 -0.00023 2.08659 A22 2.09951 0.00002 -0.00005 0.00004 -0.00001 2.09950 A23 2.09064 0.00000 0.00000 0.00023 0.00024 2.09087 A24 2.09296 -0.00002 0.00006 -0.00026 -0.00021 2.09275 A25 3.13404 -0.00005 -0.00011 0.00054 0.00043 3.13447 A26 3.15124 -0.00004 0.00068 -0.00191 -0.00123 3.15001 D1 -2.64397 0.00003 -0.05369 -0.00515 -0.05884 -2.70281 D2 0.53683 -0.00001 -0.05695 -0.00634 -0.06329 0.47354 D3 -0.51396 -0.00001 -0.05477 -0.00492 -0.05969 -0.57365 D4 2.66685 -0.00005 -0.05803 -0.00611 -0.06414 2.60271 D5 1.52266 0.00001 -0.05593 -0.00460 -0.06053 1.46212 D6 -1.57972 -0.00003 -0.05919 -0.00579 -0.06498 -1.64471 D7 -3.09679 -0.00005 -0.00403 -0.00133 -0.00536 -3.10216 D8 0.04591 -0.00004 -0.00397 -0.00132 -0.00529 0.04062 D9 0.00661 -0.00001 -0.00081 -0.00016 -0.00097 0.00564 D10 -3.13388 -0.00001 -0.00076 -0.00014 -0.00090 -3.13477 D11 3.09879 0.00005 0.00398 0.00104 0.00502 3.10381 D12 -0.05625 0.00006 0.00468 0.00187 0.00655 -0.04971 D13 -0.00353 0.00001 0.00074 -0.00014 0.00060 -0.00293 D14 3.12461 0.00002 0.00144 0.00069 0.00213 3.12674 D15 -0.00475 0.00001 0.00031 0.00040 0.00070 -0.00405 D16 -3.13842 -0.00000 -0.00056 0.00020 -0.00036 -3.13878 D17 3.13574 0.00001 0.00025 0.00038 0.00063 3.13636 D18 0.00206 -0.00001 -0.00062 0.00019 -0.00043 0.00163 D19 -0.00025 -0.00001 0.00028 -0.00033 -0.00005 -0.00030 D20 -3.13608 -0.00001 0.00056 -0.00110 -0.00054 -3.13662 D21 3.13338 0.00001 0.00115 -0.00014 0.00101 3.13440 D22 -0.00245 0.00001 0.00143 -0.00091 0.00053 -0.00192 D23 0.00331 0.00000 -0.00035 0.00003 -0.00032 0.00300 D24 -3.13424 -0.00001 -0.00131 0.00024 -0.00107 -3.13532 D25 3.13915 0.00001 -0.00063 0.00080 0.00017 3.13931 D26 0.00159 -0.00001 -0.00160 0.00101 -0.00059 0.00100 D27 -0.00141 -0.00000 -0.00016 0.00020 0.00004 -0.00137 D28 -3.12953 -0.00001 -0.00086 -0.00064 -0.00150 -3.13103 D29 3.13617 0.00001 0.00079 -0.00000 0.00079 3.13696 D30 0.00805 0.00000 0.00009 -0.00084 -0.00075 0.00730 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.139841 0.001800 NO RMS Displacement 0.032964 0.001200 NO Predicted change in Energy=-2.845770D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020070 -0.105212 0.002127 2 6 0 -0.002541 -0.040177 1.526410 3 6 0 1.227563 0.073179 2.184317 4 6 0 1.286917 0.088129 3.577746 5 6 0 0.113990 -0.005453 4.329043 6 6 0 -1.115345 -0.113433 3.677976 7 6 0 -1.174613 -0.131643 2.283429 8 1 0 -2.136178 -0.206034 1.783011 9 1 0 -2.033962 -0.180890 4.254344 10 1 0 0.158053 0.010695 5.414511 11 1 0 2.248780 0.179313 4.074970 12 1 0 2.144656 0.151359 1.604306 13 6 0 -1.272351 0.351020 -0.609370 14 7 0 -2.269251 0.701677 -1.088970 15 1 0 0.799833 0.495662 -0.409462 16 1 0 0.158518 -1.135994 -0.335811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525770 0.000000 3 C 2.519993 1.399588 0.000000 4 C 3.811909 2.426344 1.394773 0.000000 5 C 4.330141 2.805270 2.417867 1.396053 0.000000 6 C 3.835565 2.423414 2.784791 2.412786 1.395282 7 C 2.556952 1.398283 2.412929 2.789746 2.420942 8 H 2.767602 2.155402 3.399082 3.876233 3.403787 9 H 4.705618 3.404129 3.871319 3.399764 2.156399 10 H 5.416554 3.891748 3.403220 2.157321 1.086481 11 H 4.670833 3.407606 2.151445 1.086612 2.157781 12 H 2.705336 2.157130 1.087927 2.152715 3.401822 13 C 1.466385 2.515355 3.759183 4.914358 5.141687 14 N 2.626858 3.539567 4.830852 5.899239 5.961102 15 H 1.096675 2.162991 2.662543 4.037470 4.814035 16 H 1.099367 2.166708 2.992659 4.252963 4.800102 6 7 8 9 10 6 C 0.000000 7 C 1.395925 0.000000 8 H 2.154430 1.086536 0.000000 9 H 1.086558 2.150678 2.473574 0.000000 10 H 2.156966 3.405867 4.300960 2.487493 0.000000 11 H 3.400094 3.876329 4.962803 4.301604 2.488763 12 H 3.872703 3.399830 4.299442 4.959228 4.299307 13 C 4.315288 2.934417 2.603842 4.951636 6.200727 14 N 4.971889 3.642215 3.014950 5.420821 6.975996 15 H 4.554784 3.397589 3.730881 5.499019 5.879263 16 H 4.333457 3.105862 3.258812 5.175782 5.863540 11 12 13 14 15 11 H 0.000000 12 H 2.473015 0.000000 13 C 5.862669 4.076293 0.000000 14 N 6.881260 5.199919 1.160512 0.000000 15 H 4.723310 2.445885 2.086823 3.150151 0.000000 16 H 5.055118 3.060405 2.081689 3.136614 1.754711 16 16 H 0.000000 Stoichiometry C8H7N Framework group C1[X(C8H7N)] Deg. of freedom 42 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 -1.519495 -0.953105 0.292126 2 6 0 -0.108043 -0.398340 0.124744 3 6 0 0.950248 -1.291817 -0.076664 4 6 0 2.260037 -0.825233 -0.186867 5 6 0 2.524949 0.542790 -0.101448 6 6 0 1.472864 1.438159 0.094115 7 6 0 0.162319 0.971049 0.207640 8 1 0 -0.653192 1.674783 0.349975 9 1 0 1.668766 2.505117 0.156001 10 1 0 3.544111 0.908307 -0.191706 11 1 0 3.071436 -1.530297 -0.345744 12 1 0 0.749599 -2.358635 -0.148944 13 6 0 -2.586129 -0.016869 -0.076710 14 7 0 -3.427641 0.731024 -0.358311 15 1 0 -1.640045 -1.862338 -0.309089 16 1 0 -1.687693 -1.253915 1.336075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2974317 1.0408732 0.8563928 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.2708568653 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 4.66D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93499/Gau-41515.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.002598 0.000090 -0.001551 Ang= -0.35 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=64134755. 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) = -363.801859445 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0098 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 -0.000007852 0.000025855 0.000050958 2 6 -0.000077044 0.000041085 -0.000025623 3 6 0.000029084 0.000010933 0.000037336 4 6 0.000018921 -0.000022474 -0.000033876 5 6 -0.000022914 -0.000003200 0.000008897 6 6 0.000008322 -0.000014071 0.000022146 7 6 0.000024421 -0.000013557 -0.000023220 8 1 -0.000014945 0.000011000 -0.000005225 9 1 -0.000005102 0.000003278 -0.000004121 10 1 0.000004843 0.000008673 0.000003910 11 1 0.000013170 0.000003825 0.000007559 12 1 0.000006533 0.000005963 -0.000004819 13 6 0.000065443 -0.000010612 0.000068607 14 7 -0.000099409 0.000024000 -0.000060392 15 1 0.000043486 0.000022243 -0.000011378 16 1 0.000013043 -0.000092940 -0.000030761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099409 RMS 0.000033860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117285 RMS 0.000022088 Search for a local minimum. Step number 15 out of a maximum of 82 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 6 7 8 9 10 11 12 13 14 15 DE= -2.15D-06 DEPred=-2.85D-06 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 2.9762D-01 4.5692D-01 Trust test= 7.54D-01 RLast= 1.52D-01 DXMaxT set to 2.98D-01 ITU= 1 -1 1 -1 1 -1 1 -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00017 0.01532 0.01919 0.02083 0.02116 Eigenvalues --- 0.02122 0.02128 0.02139 0.02148 0.02221 Eigenvalues --- 0.06169 0.06500 0.07453 0.08586 0.14073 Eigenvalues --- 0.15321 0.15947 0.15999 0.16001 0.16013 Eigenvalues --- 0.16103 0.18086 0.20672 0.22022 0.22506 Eigenvalues --- 0.23360 0.26343 0.30052 0.33407 0.34953 Eigenvalues --- 0.35056 0.35144 0.35190 0.35203 0.35727 Eigenvalues --- 0.41634 0.42018 0.43228 0.46057 0.46257 Eigenvalues --- 0.46737 1.14834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.81474831D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79170 0.22130 -0.08368 0.01141 -0.08945 RFO-DIIS coefs: 0.12863 0.02009 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00489623 RMS(Int)= 0.00001068 Iteration 2 RMS(Cart)= 0.00001572 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88329 -0.00002 0.00007 -0.00008 -0.00001 2.88328 R2 2.77107 0.00003 0.00002 0.00001 0.00003 2.77110 R3 2.07242 0.00005 0.00020 -0.00000 0.00019 2.07261 R4 2.07750 0.00010 0.00025 -0.00002 0.00023 2.07774 R5 2.64484 0.00005 0.00014 0.00004 0.00018 2.64502 R6 2.64237 -0.00002 -0.00009 -0.00004 -0.00014 2.64223 R7 2.63574 -0.00002 -0.00007 -0.00004 -0.00011 2.63563 R8 2.05588 0.00001 0.00003 0.00000 0.00003 2.05592 R9 2.63816 0.00003 0.00009 0.00003 0.00012 2.63828 R10 2.05340 0.00002 0.00005 -0.00001 0.00004 2.05344 R11 2.63670 0.00001 -0.00003 -0.00004 -0.00006 2.63664 R12 2.05315 0.00000 0.00001 -0.00000 0.00001 2.05316 R13 2.63792 0.00002 0.00010 0.00002 0.00012 2.63804 R14 2.05330 0.00000 0.00001 -0.00000 0.00001 2.05330 R15 2.05325 0.00002 0.00002 0.00001 0.00002 2.05328 R16 2.19305 0.00012 0.00009 -0.00000 0.00009 2.19314 A1 1.99671 -0.00002 0.00014 0.00001 0.00014 1.99685 A2 1.92090 -0.00001 -0.00000 -0.00001 -0.00001 1.92089 A3 1.92324 0.00000 -0.00017 0.00007 -0.00010 1.92314 A4 1.88756 0.00002 -0.00002 0.00001 -0.00002 1.88754 A5 1.87786 0.00000 0.00010 -0.00010 0.00000 1.87786 A6 1.85137 0.00000 -0.00006 0.00003 -0.00003 1.85134 A7 2.07506 -0.00001 -0.00044 0.00004 -0.00040 2.07466 A8 2.12757 0.00001 0.00041 -0.00002 0.00040 2.12796 A9 2.08005 0.00000 0.00003 -0.00002 0.00000 2.08005 A10 2.10353 0.00000 0.00001 0.00002 0.00002 2.10355 A11 2.08990 -0.00000 0.00002 -0.00004 -0.00003 2.08987 A12 2.08976 -0.00000 -0.00002 0.00002 0.00000 2.08976 A13 2.09574 -0.00001 -0.00001 -0.00001 -0.00002 2.09572 A14 2.08946 0.00000 0.00001 0.00002 0.00003 2.08949 A15 2.09796 0.00000 0.00001 -0.00002 -0.00001 2.09795 A16 2.08785 0.00000 -0.00001 -0.00000 -0.00001 2.08784 A17 2.09738 -0.00001 -0.00002 -0.00001 -0.00003 2.09735 A18 2.09794 0.00000 0.00003 0.00001 0.00004 2.09798 A19 2.09969 0.00000 0.00004 0.00000 0.00004 2.09973 A20 2.09690 0.00001 0.00002 0.00002 0.00004 2.09695 A21 2.08659 -0.00001 -0.00006 -0.00002 -0.00008 2.08650 A22 2.09950 -0.00000 -0.00005 0.00002 -0.00003 2.09947 A23 2.09087 0.00000 0.00003 0.00002 0.00005 2.09092 A24 2.09275 0.00000 0.00002 -0.00004 -0.00001 2.09274 A25 3.13447 0.00002 0.00029 0.00004 0.00033 3.13480 A26 3.15001 0.00003 0.00016 -0.00003 0.00013 3.15014 D1 -2.70281 -0.00001 -0.00884 -0.00004 -0.00889 -2.71170 D2 0.47354 0.00000 -0.00906 -0.00001 -0.00907 0.46447 D3 -0.57365 -0.00000 -0.00878 -0.00004 -0.00881 -0.58246 D4 2.60271 0.00001 -0.00899 -0.00001 -0.00900 2.59371 D5 1.46212 -0.00000 -0.00895 0.00003 -0.00891 1.45321 D6 -1.64471 0.00001 -0.00916 0.00006 -0.00910 -1.65381 D7 -3.10216 0.00001 -0.00021 0.00005 -0.00017 -3.10233 D8 0.04062 0.00001 -0.00025 -0.00003 -0.00029 0.04033 D9 0.00564 0.00000 -0.00000 0.00002 0.00002 0.00565 D10 -3.13477 0.00000 -0.00004 -0.00006 -0.00010 -3.13487 D11 3.10381 -0.00001 0.00022 -0.00002 0.00020 3.10401 D12 -0.04971 -0.00002 0.00034 0.00000 0.00034 -0.04937 D13 -0.00293 -0.00000 0.00001 0.00001 0.00002 -0.00290 D14 3.12674 -0.00000 0.00013 0.00003 0.00016 3.12690 D15 -0.00405 -0.00001 -0.00003 -0.00006 -0.00008 -0.00413 D16 -3.13878 0.00000 -0.00001 -0.00003 -0.00004 -3.13882 D17 3.13636 -0.00000 0.00001 0.00002 0.00003 3.13640 D18 0.00163 0.00000 0.00003 0.00005 0.00008 0.00171 D19 -0.00030 0.00000 0.00004 0.00007 0.00011 -0.00019 D20 -3.13662 0.00001 0.00001 0.00010 0.00010 -3.13652 D21 3.13440 -0.00000 0.00003 0.00004 0.00007 3.13446 D22 -0.00192 0.00000 -0.00001 0.00007 0.00006 -0.00186 D23 0.00300 -0.00000 -0.00003 -0.00004 -0.00007 0.00293 D24 -3.13532 0.00000 0.00000 -0.00003 -0.00003 -3.13535 D25 3.13931 -0.00000 0.00000 -0.00007 -0.00006 3.13925 D26 0.00100 -0.00000 0.00004 -0.00006 -0.00002 0.00098 D27 -0.00137 0.00000 0.00001 -0.00000 0.00000 -0.00137 D28 -3.13103 0.00000 -0.00011 -0.00002 -0.00013 -3.13116 D29 3.13696 -0.00000 -0.00003 -0.00000 -0.00004 3.13693 D30 0.00730 -0.00000 -0.00015 -0.00002 -0.00017 0.00713 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.021530 0.001800 NO RMS Displacement 0.004897 0.001200 NO Predicted change in Energy=-2.123077D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019281 -0.102420 0.002086 2 6 0 -0.002387 -0.038801 1.526430 3 6 0 1.227968 0.071346 2.184617 4 6 0 1.287211 0.085152 3.578005 5 6 0 0.113923 -0.006268 4.329122 6 6 0 -1.115526 -0.111068 3.677824 7 6 0 -1.174698 -0.128184 2.283194 8 1 0 -2.136385 -0.200224 1.782638 9 1 0 -2.034403 -0.176852 4.253979 10 1 0 0.157912 0.009093 5.414608 11 1 0 2.249230 0.173798 4.075434 12 1 0 2.145314 0.147798 1.604745 13 6 0 -1.274469 0.345931 -0.609320 14 7 0 -2.273496 0.690284 -1.089175 15 1 0 0.796726 0.504390 -0.408811 16 1 0 0.166360 -1.131775 -0.336800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525765 0.000000 3 C 2.519775 1.399684 0.000000 4 C 3.811732 2.426394 1.394715 0.000000 5 C 4.330153 2.805292 2.417854 1.396116 0.000000 6 C 3.835737 2.423385 2.784763 2.412802 1.395248 7 C 2.557167 1.398210 2.412951 2.789811 2.420997 8 H 2.768042 2.155376 3.399148 3.876311 3.403833 9 H 4.705831 3.404066 3.871295 3.399810 2.156397 10 H 5.416570 3.891775 3.403195 2.157363 1.086486 11 H 4.670610 3.407697 2.151432 1.086634 2.157850 12 H 2.704921 2.157214 1.087944 2.152678 3.401840 13 C 1.466402 2.515481 3.760808 4.915679 5.141973 14 N 2.626921 3.539900 4.833327 5.901473 5.961786 15 H 1.096778 2.163052 2.664464 4.038692 4.814041 16 H 1.099490 2.166725 2.988655 4.250049 4.800035 6 7 8 9 10 6 C 0.000000 7 C 1.395990 0.000000 8 H 2.154491 1.086548 0.000000 9 H 1.086561 2.150687 2.473554 0.000000 10 H 2.156966 3.405943 4.301025 2.487545 0.000000 11 H 3.400122 3.876416 4.962904 4.301668 2.488801 12 H 3.872693 3.399844 4.299501 4.959221 4.299310 13 C 4.314362 2.932810 2.600509 4.949998 6.201039 14 N 4.970648 3.640071 3.009836 5.418337 6.976744 15 H 4.553689 3.396108 3.728548 5.497362 5.879253 16 H 4.336160 3.109662 3.265339 5.179815 5.863476 11 12 13 14 15 11 H 0.000000 12 H 2.473010 0.000000 13 C 5.864555 4.078757 0.000000 14 N 6.884402 5.203593 1.160558 0.000000 15 H 4.725199 2.449542 2.086903 3.150193 0.000000 16 H 5.050809 3.053386 2.081795 3.136697 1.754874 16 16 H 0.000000 Stoichiometry C8H7N Framework group C1[X(C8H7N)] Deg. of freedom 42 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 -1.518968 -0.955442 0.286299 2 6 0 -0.107821 -0.399018 0.121937 3 6 0 0.951891 -1.291827 -0.075596 4 6 0 2.261462 -0.824199 -0.183196 5 6 0 2.524859 0.544266 -0.099139 6 6 0 1.471457 1.438865 0.092575 7 6 0 0.161010 0.970675 0.203555 8 1 0 -0.655485 1.673862 0.343023 9 1 0 1.666125 2.506114 0.153405 10 1 0 3.543899 0.910607 -0.187477 11 1 0 3.073953 -1.528719 -0.339029 12 1 0 0.752419 -2.358957 -0.146763 13 6 0 -2.586316 -0.017164 -0.075274 14 7 0 -3.428642 0.732059 -0.351041 15 1 0 -1.639543 -1.860613 -0.321195 16 1 0 -1.686324 -1.263642 1.328357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3003025 1.0409755 0.8560095 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.2703195285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 4.66D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93499/Gau-41515.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000332 0.000007 -0.000224 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=64134755. 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) = -363.801859355 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0098 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 0.000001749 -0.000004636 0.000004317 2 6 -0.000029644 0.000036701 -0.000003248 3 6 0.000007890 -0.000000883 0.000011613 4 6 0.000008064 -0.000011211 -0.000017224 5 6 -0.000017428 -0.000003948 0.000001944 6 6 0.000011758 -0.000005652 0.000016520 7 6 0.000007065 -0.000017433 -0.000004869 8 1 0.000001212 0.000010721 0.000003373 9 1 -0.000000531 0.000001586 -0.000001106 10 1 0.000002368 0.000004555 0.000000409 11 1 0.000000031 0.000002192 0.000000210 12 1 0.000001180 0.000006633 -0.000002363 13 6 0.000009278 0.000006635 0.000001556 14 7 -0.000002573 -0.000005149 -0.000003259 15 1 -0.000000008 -0.000006470 0.000001768 16 1 -0.000000410 -0.000013641 -0.000009643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036701 RMS 0.000010024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024788 RMS 0.000006595 Search for a local minimum. Step number 16 out of a maximum of 82 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 6 7 8 9 10 11 12 13 14 15 16 DE= 9.00D-08 DEPred=-2.12D-08 R=-4.24D+00 Trust test=-4.24D+00 RLast= 2.20D-02 DXMaxT set to 1.49D-01 ITU= -1 1 -1 1 -1 1 -1 1 -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00016 0.01530 0.01898 0.02092 0.02116 Eigenvalues --- 0.02123 0.02128 0.02139 0.02149 0.02220 Eigenvalues --- 0.06279 0.06790 0.07490 0.08505 0.13189 Eigenvalues --- 0.15479 0.15995 0.15998 0.16003 0.16016 Eigenvalues --- 0.16215 0.18698 0.21989 0.22239 0.23214 Eigenvalues --- 0.23737 0.29808 0.30377 0.33513 0.34960 Eigenvalues --- 0.35059 0.35103 0.35190 0.35200 0.35584 Eigenvalues --- 0.40963 0.41940 0.42627 0.46153 0.46275 Eigenvalues --- 0.47038 1.20835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.56855940D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82789 0.01289 0.16257 -0.00336 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00624756 RMS(Int)= 0.00001773 Iteration 2 RMS(Cart)= 0.00002697 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88328 0.00001 -0.00004 -0.00006 -0.00010 2.88317 R2 2.77110 -0.00001 0.00011 -0.00004 0.00007 2.77117 R3 2.07261 -0.00000 -0.00002 -0.00007 -0.00008 2.07253 R4 2.07774 0.00002 0.00018 -0.00016 0.00002 2.07776 R5 2.64502 0.00001 -0.00009 0.00002 -0.00007 2.64495 R6 2.64223 -0.00000 0.00012 -0.00003 0.00008 2.64232 R7 2.63563 -0.00001 0.00011 -0.00004 0.00006 2.63569 R8 2.05592 0.00000 -0.00001 -0.00000 -0.00002 2.05590 R9 2.63828 0.00001 -0.00009 0.00003 -0.00005 2.63822 R10 2.05344 0.00000 0.00002 -0.00002 -0.00001 2.05343 R11 2.63664 -0.00001 0.00012 -0.00005 0.00006 2.63670 R12 2.05316 0.00000 0.00000 -0.00000 -0.00000 2.05316 R13 2.63804 0.00001 -0.00011 0.00003 -0.00008 2.63796 R14 2.05330 -0.00000 0.00000 -0.00000 -0.00000 2.05330 R15 2.05328 -0.00000 0.00004 -0.00002 0.00002 2.05330 R16 2.19314 0.00000 0.00005 -0.00006 -0.00001 2.19313 A1 1.99685 0.00001 -0.00037 0.00011 -0.00025 1.99660 A2 1.92089 -0.00000 0.00011 -0.00009 0.00002 1.92091 A3 1.92314 0.00000 0.00004 0.00009 0.00013 1.92327 A4 1.88754 -0.00000 0.00023 -0.00008 0.00015 1.88770 A5 1.87786 -0.00001 -0.00004 -0.00004 -0.00009 1.87777 A6 1.85134 -0.00000 0.00005 -0.00000 0.00005 1.85139 A7 2.07466 -0.00002 0.00045 -0.00003 0.00042 2.07509 A8 2.12796 0.00002 -0.00050 0.00006 -0.00044 2.12752 A9 2.08005 -0.00000 0.00002 -0.00003 -0.00001 2.08004 A10 2.10355 0.00000 -0.00003 0.00002 -0.00001 2.10355 A11 2.08987 -0.00000 0.00003 -0.00005 -0.00001 2.08986 A12 2.08976 -0.00000 -0.00001 0.00002 0.00002 2.08978 A13 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A14 2.08949 -0.00000 -0.00002 0.00002 0.00000 2.08949 A15 2.09795 -0.00000 0.00002 -0.00002 -0.00000 2.09795 A16 2.08784 -0.00000 0.00003 -0.00001 0.00002 2.08786 A17 2.09735 -0.00000 0.00001 -0.00001 -0.00000 2.09735 A18 2.09798 0.00000 -0.00003 0.00001 -0.00002 2.09797 A19 2.09973 0.00000 -0.00003 -0.00000 -0.00003 2.09970 A20 2.09695 0.00000 -0.00002 0.00002 0.00000 2.09695 A21 2.08650 -0.00000 0.00005 -0.00002 0.00003 2.08654 A22 2.09947 0.00000 0.00001 0.00002 0.00003 2.09950 A23 2.09092 0.00000 -0.00005 0.00002 -0.00003 2.09089 A24 2.09274 -0.00000 0.00004 -0.00004 -0.00000 2.09273 A25 3.13480 0.00000 -0.00013 -0.00006 -0.00019 3.13461 A26 3.15014 0.00001 0.00018 0.00007 0.00026 3.15039 D1 -2.71170 -0.00000 0.01120 -0.00000 0.01120 -2.70049 D2 0.46447 0.00001 0.01196 0.00011 0.01208 0.47655 D3 -0.58246 0.00000 0.01133 -0.00009 0.01124 -0.57122 D4 2.59371 0.00001 0.01209 0.00003 0.01212 2.60582 D5 1.45321 -0.00000 0.01149 -0.00009 0.01140 1.46460 D6 -1.65381 0.00000 0.01225 0.00003 0.01227 -1.64154 D7 -3.10233 0.00001 0.00091 0.00007 0.00098 -3.10135 D8 0.04033 0.00001 0.00091 0.00009 0.00100 0.04133 D9 0.00565 0.00000 0.00016 -0.00004 0.00012 0.00577 D10 -3.13487 0.00000 0.00016 -0.00002 0.00014 -3.13473 D11 3.10401 -0.00001 -0.00086 -0.00007 -0.00093 3.10308 D12 -0.04937 -0.00001 -0.00113 -0.00010 -0.00124 -0.05060 D13 -0.00290 -0.00000 -0.00010 0.00004 -0.00006 -0.00296 D14 3.12690 -0.00000 -0.00038 0.00001 -0.00037 3.12654 D15 -0.00413 -0.00000 -0.00010 0.00001 -0.00009 -0.00422 D16 -3.13882 0.00000 0.00007 0.00001 0.00007 -3.13875 D17 3.13640 -0.00000 -0.00011 -0.00000 -0.00011 3.13629 D18 0.00171 0.00000 0.00006 -0.00001 0.00005 0.00176 D19 -0.00019 0.00000 -0.00001 0.00001 -0.00000 -0.00019 D20 -3.13652 0.00000 0.00007 0.00008 0.00015 -3.13637 D21 3.13446 -0.00000 -0.00018 0.00001 -0.00017 3.13430 D22 -0.00186 0.00000 -0.00010 0.00009 -0.00001 -0.00187 D23 0.00293 0.00000 0.00006 0.00000 0.00007 0.00299 D24 -3.13535 0.00000 0.00018 -0.00003 0.00015 -3.13520 D25 3.13925 -0.00000 -0.00002 -0.00007 -0.00009 3.13916 D26 0.00098 -0.00000 0.00010 -0.00011 -0.00001 0.00097 D27 -0.00137 0.00000 -0.00001 -0.00003 -0.00003 -0.00140 D28 -3.13116 0.00000 0.00027 0.00001 0.00027 -3.13089 D29 3.13693 -0.00000 -0.00012 0.00001 -0.00012 3.13681 D30 0.00713 0.00000 0.00015 0.00004 0.00019 0.00732 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.026740 0.001800 NO RMS Displacement 0.006248 0.001200 NO Predicted change in Energy=-1.217490D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020307 -0.105970 0.002234 2 6 0 -0.002722 -0.040086 1.526419 3 6 0 1.227414 0.074048 2.184259 4 6 0 1.286910 0.088823 3.577660 5 6 0 0.114066 -0.005508 4.329059 6 6 0 -1.115257 -0.114183 3.678089 7 6 0 -1.174645 -0.132338 2.283520 8 1 0 -2.136253 -0.207144 1.783191 9 1 0 -2.033822 -0.182114 4.254490 10 1 0 0.158226 0.010742 5.414525 11 1 0 2.248759 0.180644 4.074834 12 1 0 2.144391 0.152882 1.604137 13 6 0 -1.271759 0.352437 -0.609467 14 7 0 -2.268022 0.704434 -1.089509 15 1 0 0.800915 0.492976 -0.409695 16 1 0 0.156105 -1.137446 -0.335169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525710 0.000000 3 C 2.520010 1.399648 0.000000 4 C 3.811881 2.426388 1.394749 0.000000 5 C 4.330077 2.805285 2.417858 1.396088 0.000000 6 C 3.835478 2.423408 2.784792 2.412821 1.395280 7 C 2.556846 1.398255 2.412952 2.789796 2.420969 8 H 2.767540 2.155411 3.399144 3.876308 3.403826 9 H 4.705499 3.404102 3.871322 3.399819 2.156426 10 H 5.416493 3.891768 3.403203 2.157336 1.086486 11 H 4.670855 3.407684 2.151461 1.086631 2.157822 12 H 2.705368 2.157168 1.087935 2.152712 3.401838 13 C 1.466440 2.515261 3.758759 4.914093 5.141757 14 N 2.626953 3.539629 4.830426 5.899067 5.961480 15 H 1.096735 2.162990 2.661954 4.037144 4.814149 16 H 1.099501 2.166779 2.993816 4.253550 4.799799 6 7 8 9 10 6 C 0.000000 7 C 1.395950 0.000000 8 H 2.154463 1.086561 0.000000 9 H 1.086561 2.150670 2.473547 0.000000 10 H 2.156984 3.405908 4.301011 2.487559 0.000000 11 H 3.400137 3.876398 4.962896 4.301671 2.488768 12 H 3.872713 3.399840 4.299488 4.959240 4.299316 13 C 4.315710 2.934930 2.604860 4.952228 6.200814 14 N 4.972825 3.643211 3.016744 5.422098 6.976414 15 H 4.555253 3.398126 3.731739 5.499645 5.879382 16 H 4.332397 3.104620 3.256964 5.174302 5.863218 11 12 13 14 15 11 H 0.000000 12 H 2.473056 0.000000 13 C 5.862272 4.075530 0.000000 14 N 6.880851 5.198974 1.160553 0.000000 15 H 4.722796 2.444608 2.087017 3.150435 0.000000 16 H 5.056153 3.062538 2.081774 3.136549 1.754881 16 16 H 0.000000 Stoichiometry C8H7N Framework group C1[X(C8H7N)] Deg. of freedom 42 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 -1.519532 -0.952335 0.293823 2 6 0 -0.108142 -0.397982 0.125109 3 6 0 0.949802 -1.291772 -0.077148 4 6 0 2.259699 -0.825630 -0.187625 5 6 0 2.525100 0.542313 -0.101842 6 6 0 1.473399 1.437963 0.094481 7 6 0 0.162718 0.971255 0.208403 8 1 0 -0.652511 1.675261 0.351203 9 1 0 1.669625 2.504855 0.156548 10 1 0 3.544342 0.907508 -0.192552 11 1 0 3.070812 -1.530898 -0.347188 12 1 0 0.748717 -2.358493 -0.149779 13 6 0 -2.586110 -0.016786 -0.077127 14 7 0 -3.427815 0.730474 -0.360005 15 1 0 -1.640103 -1.863043 -0.305259 16 1 0 -1.687783 -1.250665 1.338617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2971368 1.0407343 0.8564249 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.2641425657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 4.66D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93499/Gau-41515.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000456 -0.000015 0.000283 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=64134755. 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) = -363.801859541 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0098 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 -0.000002139 0.000011786 -0.000000518 2 6 -0.000000044 0.000000833 0.000003058 3 6 0.000000159 -0.000000636 0.000000726 4 6 -0.000000019 -0.000000136 -0.000002685 5 6 -0.000001625 0.000000051 0.000000130 6 6 0.000000031 0.000000062 0.000002247 7 6 -0.000000381 -0.000002145 0.000000519 8 1 -0.000001305 0.000001816 -0.000000351 9 1 0.000000035 0.000000600 -0.000000175 10 1 0.000002086 0.000000160 0.000000485 11 1 0.000001728 0.000000463 0.000000596 12 1 0.000000680 0.000001159 -0.000000789 13 6 0.000011809 -0.000006011 0.000010954 14 7 -0.000017216 0.000005895 -0.000008394 15 1 0.000004601 0.000000868 -0.000003246 16 1 0.000001602 -0.000014763 -0.000002557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017216 RMS 0.000004889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019721 RMS 0.000003275 Search for a local minimum. Step number 17 out of a maximum of 82 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.87D-07 DEPred=-1.22D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 2.88D-02 DXMaxT set to 1.49D-01 ITU= 0 -1 1 -1 1 -1 1 -1 1 -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00018 0.01507 0.01840 0.02076 0.02116 Eigenvalues --- 0.02124 0.02128 0.02139 0.02151 0.02233 Eigenvalues --- 0.06266 0.06838 0.07502 0.08564 0.13294 Eigenvalues --- 0.15397 0.15979 0.15998 0.16003 0.16015 Eigenvalues --- 0.16197 0.19271 0.21974 0.22309 0.23096 Eigenvalues --- 0.23406 0.29730 0.30558 0.33675 0.34954 Eigenvalues --- 0.35060 0.35078 0.35189 0.35200 0.35607 Eigenvalues --- 0.40355 0.41920 0.42474 0.46155 0.46280 Eigenvalues --- 0.47459 1.21458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.86002524D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82109 0.08836 0.03181 0.05242 0.00254 RFO-DIIS coefs: 0.00071 0.00307 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00096126 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88317 0.00000 0.00001 -0.00000 0.00000 2.88318 R2 2.77117 0.00000 0.00002 0.00001 0.00002 2.77119 R3 2.07253 0.00001 0.00000 0.00001 0.00001 2.07253 R4 2.07776 0.00001 0.00004 0.00000 0.00005 2.07780 R5 2.64495 0.00000 -0.00003 0.00001 -0.00002 2.64493 R6 2.64232 0.00000 0.00003 -0.00000 0.00002 2.64234 R7 2.63569 -0.00000 0.00003 -0.00001 0.00002 2.63571 R8 2.05590 0.00000 -0.00000 0.00000 -0.00000 2.05590 R9 2.63822 0.00000 -0.00002 0.00001 -0.00001 2.63821 R10 2.05343 0.00000 0.00000 -0.00000 0.00000 2.05344 R11 2.63670 0.00000 0.00003 -0.00001 0.00002 2.63672 R12 2.05316 0.00000 0.00000 0.00000 0.00000 2.05316 R13 2.63796 0.00000 -0.00003 0.00001 -0.00002 2.63795 R14 2.05330 0.00000 0.00000 -0.00000 0.00000 2.05330 R15 2.05330 0.00000 0.00001 0.00000 0.00001 2.05331 R16 2.19313 0.00002 0.00001 0.00000 0.00002 2.19314 A1 1.99660 -0.00001 -0.00008 0.00000 -0.00008 1.99652 A2 1.92091 0.00000 0.00003 0.00001 0.00004 1.92095 A3 1.92327 -0.00000 -0.00001 -0.00000 -0.00001 1.92326 A4 1.88770 0.00000 0.00005 -0.00000 0.00004 1.88774 A5 1.87777 0.00000 0.00000 -0.00001 -0.00000 1.87777 A6 1.85139 -0.00000 0.00001 -0.00000 0.00001 1.85141 A7 2.07509 0.00000 0.00009 0.00001 0.00009 2.07518 A8 2.12752 -0.00000 -0.00010 0.00000 -0.00010 2.12743 A9 2.08004 0.00000 0.00001 -0.00001 0.00000 2.08004 A10 2.10355 -0.00000 -0.00001 0.00000 -0.00001 2.10354 A11 2.08986 0.00000 0.00002 -0.00001 0.00001 2.08987 A12 2.08978 0.00000 -0.00001 0.00001 0.00000 2.08978 A13 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A14 2.08949 0.00000 -0.00001 0.00001 -0.00000 2.08949 A15 2.09795 -0.00000 0.00001 -0.00001 -0.00000 2.09795 A16 2.08786 0.00000 0.00001 -0.00000 0.00001 2.08786 A17 2.09735 -0.00000 0.00000 -0.00001 -0.00001 2.09734 A18 2.09797 0.00000 -0.00001 0.00001 -0.00000 2.09797 A19 2.09970 -0.00000 -0.00001 -0.00000 -0.00001 2.09969 A20 2.09695 0.00000 -0.00001 0.00001 0.00000 2.09695 A21 2.08654 -0.00000 0.00001 -0.00001 0.00001 2.08654 A22 2.09950 0.00000 -0.00000 0.00001 0.00000 2.09950 A23 2.09089 -0.00000 -0.00001 0.00000 -0.00001 2.09088 A24 2.09273 0.00000 0.00001 -0.00001 0.00000 2.09274 A25 3.13461 0.00000 -0.00001 -0.00001 -0.00002 3.13460 A26 3.15039 -0.00000 -0.00000 0.00001 0.00001 3.15040 D1 -2.70049 -0.00000 0.00172 0.00000 0.00173 -2.69877 D2 0.47655 -0.00000 0.00180 -0.00001 0.00179 0.47834 D3 -0.57122 0.00000 0.00176 0.00000 0.00176 -0.56946 D4 2.60582 0.00000 0.00183 -0.00001 0.00182 2.60765 D5 1.46460 0.00000 0.00178 0.00001 0.00179 1.46640 D6 -1.64154 0.00000 0.00185 -0.00000 0.00185 -1.63968 D7 -3.10135 0.00000 0.00010 -0.00001 0.00009 -3.10126 D8 0.04133 0.00000 0.00010 0.00000 0.00011 0.04144 D9 0.00577 0.00000 0.00003 0.00000 0.00003 0.00580 D10 -3.13473 0.00000 0.00003 0.00001 0.00004 -3.13469 D11 3.10308 -0.00000 -0.00009 0.00000 -0.00009 3.10299 D12 -0.05060 -0.00000 -0.00013 -0.00001 -0.00013 -0.05074 D13 -0.00296 -0.00000 -0.00002 -0.00001 -0.00003 -0.00299 D14 3.12654 -0.00000 -0.00006 -0.00002 -0.00007 3.12646 D15 -0.00422 -0.00000 -0.00001 0.00001 -0.00000 -0.00422 D16 -3.13875 0.00000 0.00001 -0.00000 0.00000 -3.13874 D17 3.13629 -0.00000 -0.00001 -0.00000 -0.00002 3.13627 D18 0.00176 -0.00000 0.00000 -0.00001 -0.00001 0.00175 D19 -0.00019 -0.00000 -0.00001 -0.00002 -0.00003 -0.00022 D20 -3.13637 -0.00000 -0.00001 -0.00000 -0.00001 -3.13638 D21 3.13430 -0.00000 -0.00003 -0.00001 -0.00003 3.13427 D22 -0.00187 -0.00000 -0.00003 0.00001 -0.00002 -0.00189 D23 0.00299 0.00000 0.00001 0.00001 0.00002 0.00302 D24 -3.13520 0.00000 0.00003 0.00000 0.00003 -3.13517 D25 3.13916 0.00000 0.00001 -0.00000 0.00001 3.13917 D26 0.00097 0.00000 0.00003 -0.00001 0.00002 0.00099 D27 -0.00140 0.00000 0.00001 -0.00000 0.00000 -0.00140 D28 -3.13089 0.00000 0.00004 0.00001 0.00005 -3.13084 D29 3.13681 -0.00000 -0.00001 0.00001 -0.00001 3.13680 D30 0.00732 0.00000 0.00002 0.00002 0.00004 0.00736 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004165 0.001800 NO RMS Displacement 0.000961 0.001200 YES Predicted change in Energy=-4.168707D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020451 -0.106514 0.002238 2 6 0 -0.002736 -0.040321 1.526410 3 6 0 1.227352 0.074445 2.184209 4 6 0 1.286858 0.089401 3.577618 5 6 0 0.114074 -0.005378 4.329041 6 6 0 -1.115224 -0.114653 3.678104 7 6 0 -1.174619 -0.132989 2.283547 8 1 0 -2.136205 -0.208218 1.783231 9 1 0 -2.033750 -0.182906 4.254530 10 1 0 0.158250 0.011001 5.414506 11 1 0 2.248674 0.181719 4.074769 12 1 0 2.144284 0.153647 1.604068 13 6 0 -1.271369 0.353433 -0.609428 14 7 0 -2.267229 0.706638 -1.089440 15 1 0 0.801558 0.491225 -0.409885 16 1 0 0.154532 -1.138333 -0.334941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525712 0.000000 3 C 2.520071 1.399638 0.000000 4 C 3.811926 2.426383 1.394759 0.000000 5 C 4.330075 2.805282 2.417863 1.396081 0.000000 6 C 3.835438 2.423415 2.784805 2.412827 1.395291 7 C 2.556790 1.398268 2.412957 2.789793 2.420963 8 H 2.767435 2.155420 3.399147 3.876308 3.403829 9 H 4.705443 3.404112 3.871336 3.399823 2.156436 10 H 5.416493 3.891766 3.403207 2.157327 1.086487 11 H 4.670923 3.407680 2.151470 1.086633 2.157817 12 H 2.705479 2.157162 1.087935 2.152721 3.401841 13 C 1.466452 2.515209 3.758437 4.913817 5.141661 14 N 2.626973 3.539569 4.829963 5.898640 5.961335 15 H 1.096738 2.163023 2.661640 4.036973 4.814215 16 H 1.099527 2.166793 2.994644 4.254128 4.799787 6 7 8 9 10 6 C 0.000000 7 C 1.395941 0.000000 8 H 2.154461 1.086565 0.000000 9 H 1.086561 2.150667 2.473552 0.000000 10 H 2.156993 3.405903 4.301017 2.487571 0.000000 11 H 3.400146 3.876397 4.962899 4.301676 2.488757 12 H 3.872725 3.399848 4.299492 4.959252 4.299316 13 C 4.315833 2.935178 2.605419 4.952471 6.200714 14 N 4.973038 3.643599 3.017676 5.422529 6.976258 15 H 4.555523 3.398455 3.732215 5.500017 5.879455 16 H 4.331827 3.103842 3.255647 5.173457 5.863201 11 12 13 14 15 11 H 0.000000 12 H 2.473065 0.000000 13 C 5.861902 4.075066 0.000000 14 N 6.880260 5.198291 1.160561 0.000000 15 H 4.722505 2.443947 2.087063 3.150500 0.000000 16 H 5.057026 3.063997 2.081802 3.136577 1.754912 16 16 H 0.000000 Stoichiometry C8H7N Framework group C1[X(C8H7N)] Deg. of freedom 42 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 -1.519626 -0.951905 0.294969 2 6 0 -0.108185 -0.397869 0.125630 3 6 0 0.949504 -1.291775 -0.077383 4 6 0 2.259436 -0.825813 -0.188328 5 6 0 2.525106 0.542051 -0.102264 6 6 0 1.473641 1.437836 0.094784 7 6 0 0.162945 0.971314 0.209172 8 1 0 -0.652116 1.675415 0.352492 9 1 0 1.670077 2.504678 0.157044 10 1 0 3.544372 0.907096 -0.193326 11 1 0 3.070357 -1.531171 -0.348482 12 1 0 0.748206 -2.358439 -0.150253 13 6 0 -2.586042 -0.016720 -0.077410 14 7 0 -3.427619 0.730271 -0.361409 15 1 0 -1.640223 -1.863459 -0.302828 16 1 0 -1.688014 -1.248724 1.340198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2965181 1.0407198 0.8565022 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.2632420357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 4.67D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93499/Gau-41515.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000065 -0.000001 0.000040 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=64134755. 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) = -363.801859554 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0098 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 -0.000000983 -0.000000771 -0.000000560 2 6 -0.000001102 0.000001890 -0.000000178 3 6 0.000000473 -0.000000103 0.000001433 4 6 0.000001485 -0.000000574 -0.000002214 5 6 -0.000001852 0.000000328 -0.000000044 6 6 0.000001573 0.000000011 0.000001997 7 6 0.000000694 -0.000000793 -0.000001041 8 1 -0.000000120 0.000000714 0.000000688 9 1 0.000000289 0.000000383 -0.000000012 10 1 0.000001387 0.000000643 -0.000000048 11 1 0.000000247 0.000000136 -0.000000265 12 1 -0.000000119 0.000000128 -0.000000664 13 6 -0.000000403 -0.000000064 0.000000265 14 7 -0.000000173 -0.000000598 0.000000589 15 1 -0.000000745 -0.000000859 0.000000045 16 1 -0.000000653 -0.000000473 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002214 RMS 0.000000863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001103 RMS 0.000000370 Search for a local minimum. Step number 18 out of a maximum of 82 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 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.26D-08 DEPred=-4.17D-09 R= 3.01D+00 Trust test= 3.01D+00 RLast= 4.40D-03 DXMaxT set to 1.49D-01 ITU= 0 0 -1 1 -1 1 -1 1 -1 1 -1 1 1 1 0 1 1 0 Eigenvalues --- 0.00017 0.01487 0.01856 0.02080 0.02117 Eigenvalues --- 0.02124 0.02128 0.02140 0.02153 0.02232 Eigenvalues --- 0.06323 0.06942 0.07514 0.08739 0.13199 Eigenvalues --- 0.15495 0.15990 0.15995 0.16002 0.16015 Eigenvalues --- 0.16283 0.19128 0.21985 0.22332 0.23103 Eigenvalues --- 0.23834 0.29567 0.31977 0.33743 0.34948 Eigenvalues --- 0.35061 0.35071 0.35189 0.35201 0.35527 Eigenvalues --- 0.40007 0.41924 0.42429 0.46190 0.46290 Eigenvalues --- 0.47501 1.24390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.36843316D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.33739 -0.33739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032070 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88318 0.00000 0.00000 -0.00001 -0.00001 2.88317 R2 2.77119 -0.00000 0.00001 -0.00001 0.00000 2.77120 R3 2.07253 -0.00000 0.00000 -0.00001 -0.00001 2.07253 R4 2.07780 0.00000 0.00002 -0.00002 -0.00000 2.07780 R5 2.64493 0.00000 -0.00001 0.00000 -0.00000 2.64493 R6 2.64234 -0.00000 0.00001 -0.00001 0.00000 2.64235 R7 2.63571 -0.00000 0.00001 -0.00000 0.00000 2.63571 R8 2.05590 0.00000 -0.00000 -0.00000 -0.00000 2.05590 R9 2.63821 0.00000 -0.00000 0.00000 -0.00000 2.63821 R10 2.05344 -0.00000 0.00000 -0.00000 -0.00000 2.05344 R11 2.63672 -0.00000 0.00001 -0.00000 0.00000 2.63672 R12 2.05316 0.00000 0.00000 -0.00000 0.00000 2.05316 R13 2.63795 0.00000 -0.00001 0.00000 -0.00000 2.63794 R14 2.05330 -0.00000 0.00000 -0.00000 -0.00000 2.05330 R15 2.05331 -0.00000 0.00000 -0.00000 0.00000 2.05331 R16 2.19314 -0.00000 0.00001 -0.00001 -0.00000 2.19314 A1 1.99652 0.00000 -0.00003 0.00001 -0.00002 1.99651 A2 1.92095 -0.00000 0.00001 -0.00001 0.00000 1.92095 A3 1.92326 0.00000 -0.00000 0.00001 0.00000 1.92327 A4 1.88774 0.00000 0.00002 -0.00000 0.00001 1.88775 A5 1.87777 -0.00000 -0.00000 -0.00000 -0.00000 1.87777 A6 1.85141 -0.00000 0.00000 0.00000 0.00000 1.85141 A7 2.07518 0.00000 0.00003 -0.00000 0.00003 2.07521 A8 2.12743 -0.00000 -0.00003 0.00000 -0.00003 2.12740 A9 2.08004 -0.00000 0.00000 -0.00000 -0.00000 2.08004 A10 2.10354 0.00000 -0.00000 0.00000 -0.00000 2.10354 A11 2.08987 -0.00000 0.00000 -0.00000 -0.00000 2.08987 A12 2.08978 0.00000 0.00000 0.00000 0.00000 2.08978 A13 2.09572 0.00000 0.00000 -0.00000 -0.00000 2.09572 A14 2.08949 0.00000 -0.00000 0.00000 0.00000 2.08949 A15 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A16 2.08786 -0.00000 0.00000 -0.00000 0.00000 2.08786 A17 2.09734 -0.00000 -0.00000 -0.00000 -0.00000 2.09734 A18 2.09797 0.00000 -0.00000 0.00000 0.00000 2.09797 A19 2.09969 -0.00000 -0.00000 0.00000 -0.00000 2.09969 A20 2.09695 0.00000 0.00000 0.00000 0.00000 2.09695 A21 2.08654 -0.00000 0.00000 -0.00000 -0.00000 2.08654 A22 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A23 2.09088 0.00000 -0.00000 0.00000 -0.00000 2.09088 A24 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A25 3.13460 0.00000 -0.00001 -0.00001 -0.00001 3.13458 A26 3.15040 0.00000 0.00000 0.00001 0.00001 3.15041 D1 -2.69877 -0.00000 0.00058 -0.00001 0.00057 -2.69820 D2 0.47834 0.00000 0.00060 0.00002 0.00063 0.47896 D3 -0.56946 -0.00000 0.00059 -0.00002 0.00057 -0.56889 D4 2.60765 0.00000 0.00061 0.00001 0.00063 2.60827 D5 1.46640 -0.00000 0.00060 -0.00002 0.00058 1.46698 D6 -1.63968 0.00000 0.00063 0.00001 0.00064 -1.63905 D7 -3.10126 0.00000 0.00003 0.00003 0.00006 -3.10120 D8 0.04144 0.00000 0.00004 0.00002 0.00006 0.04150 D9 0.00580 0.00000 0.00001 -0.00000 0.00001 0.00581 D10 -3.13469 0.00000 0.00001 -0.00001 0.00000 -3.13468 D11 3.10299 -0.00000 -0.00003 -0.00003 -0.00006 3.10294 D12 -0.05074 -0.00000 -0.00004 -0.00003 -0.00007 -0.05081 D13 -0.00299 -0.00000 -0.00001 0.00001 -0.00000 -0.00299 D14 3.12646 -0.00000 -0.00002 0.00001 -0.00002 3.12645 D15 -0.00422 -0.00000 -0.00000 -0.00001 -0.00001 -0.00423 D16 -3.13874 0.00000 0.00000 0.00000 0.00000 -3.13874 D17 3.13627 -0.00000 -0.00001 -0.00000 -0.00001 3.13626 D18 0.00175 0.00000 -0.00000 0.00001 0.00000 0.00175 D19 -0.00022 0.00000 -0.00001 0.00001 0.00001 -0.00021 D20 -3.13638 0.00000 -0.00000 0.00001 0.00001 -3.13637 D21 3.13427 -0.00000 -0.00001 0.00001 -0.00000 3.13426 D22 -0.00189 -0.00000 -0.00001 0.00001 -0.00000 -0.00189 D23 0.00302 -0.00000 0.00001 -0.00001 -0.00000 0.00301 D24 -3.13517 -0.00000 0.00001 -0.00001 0.00000 -3.13516 D25 3.13917 -0.00000 0.00000 -0.00001 -0.00000 3.13917 D26 0.00099 -0.00000 0.00001 -0.00001 -0.00000 0.00099 D27 -0.00140 0.00000 0.00000 -0.00000 -0.00000 -0.00140 D28 -3.13084 0.00000 0.00002 0.00000 0.00002 -3.13082 D29 3.13680 -0.00000 -0.00000 -0.00000 -0.00000 3.13680 D30 0.00736 0.00000 0.00001 0.00000 0.00001 0.00737 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001368 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-2.588147D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5257 -DE/DX = 0.0 ! ! R2 R(1,13) 1.4665 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0995 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3996 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3983 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3948 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3961 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3953 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0865 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3959 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0866 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0866 -DE/DX = 0.0 ! ! R16 R(13,14) 1.1606 -DE/DX = 0.0 ! ! A1 A(2,1,13) 114.3923 -DE/DX = 0.0 ! ! A2 A(2,1,15) 110.0624 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.1949 -DE/DX = 0.0 ! ! A4 A(13,1,15) 108.1597 -DE/DX = 0.0 ! ! A5 A(13,1,16) 107.5884 -DE/DX = 0.0 ! ! A6 A(15,1,16) 106.0777 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8989 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.8927 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.1777 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5239 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.7406 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.7354 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.076 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.719 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.2037 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6257 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.169 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2046 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.3033 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1463 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.5502 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.2925 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.7988 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.905 -DE/DX = 0.0 ! ! A25 L(1,13,14,8,-1) 179.5991 -DE/DX = 0.0 ! ! A26 L(1,13,14,8,-2) 180.5047 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -154.628 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 27.4068 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -32.6277 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 149.4071 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 84.0183 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -93.9469 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.689 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 2.3742 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.3324 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) -179.6044 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 177.7883 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -2.9071 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.1714 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.1332 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.2419 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) -179.8367 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) 179.695 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) 0.1001 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.0126 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) -179.7013 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) 179.5803 -DE/DX = 0.0 ! ! D22 D(11,4,5,10) -0.1085 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.1728 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -179.6317 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 179.8614 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.0569 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) -0.08 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -179.3839 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) 179.7256 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 0.4217 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020451 -0.106514 0.002238 2 6 0 -0.002736 -0.040321 1.526410 3 6 0 1.227352 0.074445 2.184209 4 6 0 1.286858 0.089401 3.577618 5 6 0 0.114074 -0.005378 4.329041 6 6 0 -1.115224 -0.114653 3.678104 7 6 0 -1.174619 -0.132989 2.283547 8 1 0 -2.136205 -0.208218 1.783231 9 1 0 -2.033750 -0.182906 4.254530 10 1 0 0.158250 0.011001 5.414506 11 1 0 2.248674 0.181719 4.074769 12 1 0 2.144284 0.153647 1.604068 13 6 0 -1.271369 0.353433 -0.609428 14 7 0 -2.267229 0.706638 -1.089440 15 1 0 0.801558 0.491225 -0.409885 16 1 0 0.154532 -1.138333 -0.334941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525712 0.000000 3 C 2.520071 1.399638 0.000000 4 C 3.811926 2.426383 1.394759 0.000000 5 C 4.330075 2.805282 2.417863 1.396081 0.000000 6 C 3.835438 2.423415 2.784805 2.412827 1.395291 7 C 2.556790 1.398268 2.412957 2.789793 2.420963 8 H 2.767435 2.155420 3.399147 3.876308 3.403829 9 H 4.705443 3.404112 3.871336 3.399823 2.156436 10 H 5.416493 3.891766 3.403207 2.157327 1.086487 11 H 4.670923 3.407680 2.151470 1.086633 2.157817 12 H 2.705479 2.157162 1.087935 2.152721 3.401841 13 C 1.466452 2.515209 3.758437 4.913817 5.141661 14 N 2.626973 3.539569 4.829963 5.898640 5.961335 15 H 1.096738 2.163023 2.661640 4.036973 4.814215 16 H 1.099527 2.166793 2.994644 4.254128 4.799787 6 7 8 9 10 6 C 0.000000 7 C 1.395941 0.000000 8 H 2.154461 1.086565 0.000000 9 H 1.086561 2.150667 2.473552 0.000000 10 H 2.156993 3.405903 4.301017 2.487571 0.000000 11 H 3.400146 3.876397 4.962899 4.301676 2.488757 12 H 3.872725 3.399848 4.299492 4.959252 4.299316 13 C 4.315833 2.935178 2.605419 4.952471 6.200714 14 N 4.973038 3.643599 3.017676 5.422529 6.976258 15 H 4.555523 3.398455 3.732215 5.500017 5.879455 16 H 4.331827 3.103842 3.255647 5.173457 5.863201 11 12 13 14 15 11 H 0.000000 12 H 2.473065 0.000000 13 C 5.861902 4.075066 0.000000 14 N 6.880260 5.198291 1.160561 0.000000 15 H 4.722505 2.443947 2.087063 3.150500 0.000000 16 H 5.057026 3.063997 2.081802 3.136577 1.754912 16 16 H 0.000000 Stoichiometry C8H7N Framework group C1[X(C8H7N)] Deg. of freedom 42 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 -1.519626 -0.951905 0.294969 2 6 0 -0.108185 -0.397869 0.125630 3 6 0 0.949504 -1.291775 -0.077383 4 6 0 2.259436 -0.825813 -0.188328 5 6 0 2.525106 0.542051 -0.102264 6 6 0 1.473641 1.437836 0.094784 7 6 0 0.162945 0.971314 0.209172 8 1 0 -0.652116 1.675415 0.352492 9 1 0 1.670077 2.504678 0.157044 10 1 0 3.544372 0.907096 -0.193326 11 1 0 3.070357 -1.531171 -0.348482 12 1 0 0.748206 -2.358439 -0.150253 13 6 0 -2.586042 -0.016720 -0.077410 14 7 0 -3.427619 0.730271 -0.361409 15 1 0 -1.640223 -1.863459 -0.302828 16 1 0 -1.688014 -1.248724 1.340198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2965181 1.0407198 0.8565022 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33465 -10.24546 -10.23055 -10.21827 -10.20272 Alpha occ. eigenvalues -- -10.20126 -10.20011 -10.19939 -10.19913 -0.90544 Alpha occ. eigenvalues -- -0.86853 -0.80319 -0.75500 -0.72609 -0.61907 Alpha occ. eigenvalues -- -0.60466 -0.53215 -0.51153 -0.47781 -0.47140 Alpha occ. eigenvalues -- -0.44255 -0.43460 -0.42786 -0.37107 -0.36487 Alpha occ. eigenvalues -- -0.35879 -0.35263 -0.32722 -0.32577 -0.26043 Alpha occ. eigenvalues -- -0.25631 Alpha virt. eigenvalues -- -0.01468 -0.01164 0.03033 0.04036 0.09133 Alpha virt. eigenvalues -- 0.09889 0.12802 0.13513 0.15166 0.17177 Alpha virt. eigenvalues -- 0.17328 0.18179 0.19753 0.24698 0.29124 Alpha virt. eigenvalues -- 0.30385 0.31523 0.33898 0.34458 0.48341 Alpha virt. eigenvalues -- 0.50487 0.51203 0.53234 0.53669 0.54538 Alpha virt. eigenvalues -- 0.55884 0.58164 0.58539 0.60068 0.60340 Alpha virt. eigenvalues -- 0.60691 0.61528 0.61904 0.66143 0.66511 Alpha virt. eigenvalues -- 0.68622 0.69687 0.73539 0.75582 0.78637 Alpha virt. eigenvalues -- 0.80484 0.82656 0.82817 0.84035 0.84906 Alpha virt. eigenvalues -- 0.86637 0.87932 0.90731 0.92165 0.94116 Alpha virt. eigenvalues -- 0.95646 0.97906 1.00032 1.08128 1.08985 Alpha virt. eigenvalues -- 1.11667 1.16175 1.16725 1.20676 1.25675 Alpha virt. eigenvalues -- 1.31906 1.41439 1.42092 1.42412 1.46882 Alpha virt. eigenvalues -- 1.47803 1.49667 1.50452 1.52659 1.54702 Alpha virt. eigenvalues -- 1.60477 1.72216 1.73696 1.77473 1.80485 Alpha virt. eigenvalues -- 1.83511 1.87956 1.90064 1.91382 1.93764 Alpha virt. eigenvalues -- 1.96100 1.96787 2.02149 2.04608 2.07905 Alpha virt. eigenvalues -- 2.10173 2.13138 2.14991 2.16604 2.22405 Alpha virt. eigenvalues -- 2.25165 2.28351 2.29857 2.31721 2.39294 Alpha virt. eigenvalues -- 2.56019 2.57611 2.64303 2.67514 2.69738 Alpha virt. eigenvalues -- 2.72898 2.73289 2.76409 2.76747 2.81908 Alpha virt. eigenvalues -- 2.89019 3.06465 3.22058 3.40088 4.05457 Alpha virt. eigenvalues -- 4.07932 4.10056 4.10618 4.17127 4.31867 Alpha virt. eigenvalues -- 4.34383 4.58038 4.71388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.327097 0.325665 -0.053440 0.005914 0.000416 0.006858 2 C 0.325665 4.671678 0.541870 -0.018182 -0.035322 -0.019360 3 C -0.053440 0.541870 4.945341 0.533921 -0.036099 -0.045583 4 C 0.005914 -0.018182 0.533921 4.853530 0.549229 -0.025140 5 C 0.000416 -0.035322 -0.036099 0.549229 4.847178 0.550645 6 C 0.006858 -0.019360 -0.045583 -0.025140 0.550645 4.864251 7 C -0.068215 0.556694 -0.035203 -0.046795 -0.035986 0.521405 8 H -0.011114 -0.044219 0.005793 0.000338 0.004425 -0.040173 9 H -0.000195 0.003538 0.000917 0.004455 -0.042081 0.357892 10 H 0.000009 0.000751 0.004692 -0.042645 0.359931 -0.042356 11 H -0.000186 0.003885 -0.040053 0.357973 -0.042070 0.004483 12 H -0.009721 -0.049980 0.357109 -0.043251 0.004882 0.000293 13 C 0.270286 -0.032717 0.001816 -0.000171 0.000000 0.000227 14 N -0.089726 -0.001841 -0.000075 -0.000001 -0.000000 0.000026 15 H 0.353001 -0.029037 -0.003982 0.000066 0.000013 -0.000134 16 H 0.355712 -0.025046 -0.002752 -0.000147 0.000040 -0.000120 7 8 9 10 11 12 1 C -0.068215 -0.011114 -0.000195 0.000009 -0.000186 -0.009721 2 C 0.556694 -0.044219 0.003538 0.000751 0.003885 -0.049980 3 C -0.035203 0.005793 0.000917 0.004692 -0.040053 0.357109 4 C -0.046795 0.000338 0.004455 -0.042645 0.357973 -0.043251 5 C -0.035986 0.004425 -0.042081 0.359931 -0.042070 0.004882 6 C 0.521405 -0.040173 0.357892 -0.042356 0.004483 0.000293 7 C 4.952515 0.354872 -0.038254 0.004666 0.000853 0.006018 8 H 0.354872 0.567373 -0.004996 -0.000166 0.000017 -0.000154 9 H -0.038254 -0.004996 0.585041 -0.005427 -0.000184 0.000017 10 H 0.004666 -0.000166 -0.005427 0.590601 -0.005422 -0.000178 11 H 0.000853 0.000017 -0.000184 -0.005422 0.590348 -0.005666 12 H 0.006018 -0.000154 0.000017 -0.000178 -0.005666 0.607134 13 C -0.003422 0.010470 0.000002 -0.000000 0.000001 0.000326 14 N -0.001834 0.002488 0.000000 0.000000 -0.000000 0.000002 15 H 0.003388 0.000185 0.000002 -0.000000 -0.000007 0.005132 16 H -0.001625 0.000245 0.000002 -0.000000 0.000002 0.000587 13 14 15 16 1 C 0.270286 -0.089726 0.353001 0.355712 2 C -0.032717 -0.001841 -0.029037 -0.025046 3 C 0.001816 -0.000075 -0.003982 -0.002752 4 C -0.000171 -0.000001 0.000066 -0.000147 5 C 0.000000 -0.000000 0.000013 0.000040 6 C 0.000227 0.000026 -0.000134 -0.000120 7 C -0.003422 -0.001834 0.003388 -0.001625 8 H 0.010470 0.002488 0.000185 0.000245 9 H 0.000002 0.000000 0.000002 0.000002 10 H -0.000000 0.000000 -0.000000 -0.000000 11 H 0.000001 -0.000000 -0.000007 0.000002 12 H 0.000326 0.000002 0.005132 0.000587 13 C 4.593987 0.860568 -0.026811 -0.032983 14 N 0.860568 6.705285 0.000095 -0.000838 15 H -0.026811 0.000095 0.526627 -0.030993 16 H -0.032983 -0.000838 -0.030993 0.525960 Mulliken charges: 1 1 C -0.412361 2 C 0.151625 3 C -0.174271 4 C -0.129095 5 C -0.125200 6 C -0.133214 7 C -0.169077 8 H 0.154619 9 H 0.139272 10 H 0.135544 11 H 0.136027 12 H 0.127449 13 C 0.358420 14 N -0.474149 15 H 0.202455 16 H 0.211956 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002050 2 C 0.151625 3 C -0.046822 4 C 0.006932 5 C 0.010345 6 C 0.006058 7 C -0.014459 13 C 0.358420 14 N -0.474149 Electronic spatial extent (au): = 1285.7479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0845 Y= -2.1414 Z= 0.9329 Tot= 3.8691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.0127 YY= -46.8017 ZZ= -53.8494 XY= 6.8002 XZ= -3.6882 YZ= 0.9219 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1248 YY= 7.0863 ZZ= 0.0385 XY= 6.8002 XZ= -3.6882 YZ= 0.9219 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 72.6870 YYY= -2.4937 ZZZ= 1.7279 XYY= 6.1914 XXY= -20.2269 XXZ= 6.8914 XZZ= -5.3035 YZZ= -1.9418 YYZ= 0.6750 XYZ= -0.9119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1473.6675 YYYY= -342.1662 ZZZZ= -73.4079 XXXY= 73.0469 XXXZ= -40.9104 YYYX= 12.2685 YYYZ= 5.1653 ZZZX= -2.7861 ZZZY= -2.4588 XXYY= -276.8474 XXZZ= -239.8985 YYZZ= -77.1970 XXYZ= 8.8553 YYXZ= -3.7314 ZZXY= 2.9660 N-N= 3.722632420357D+02 E-N=-1.587184974065D+03 KE= 3.602542855060D+02 B after Tr= -0.040605 -0.170873 0.001829 Rot= 0.999828 0.014906 -0.003131 -0.010589 Ang= 2.13 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 H,3,B11,2,A10,7,D9,0 C,1,B12,2,A11,3,D10,0 N,13,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.52571222 B2=1.39963825 B3=1.39475857 B4=1.39608093 B5=1.39529055 B6=1.39826765 B7=1.08656543 B8=1.08656096 B9=1.08648699 B10=1.08663316 B11=1.08793465 B12=1.46645229 B13=1.16056136 B14=1.09673828 B15=1.0995265 A1=118.89888598 A2=120.52393129 A3=120.07599938 A4=119.62572751 A5=119.17770287 A6=119.79879294 A7=120.14625709 A8=120.16897848 A9=119.71902348 A10=119.74062416 A11=114.39228309 A12=146.27049364 A13=110.06244883 A14=110.1948571 D1=-177.68898285 D2=-0.24185096 D3=-0.01256951 D4=0.33236429 D5=179.13323255 D6=-179.63173231 D7=-179.70130889 D8=-179.83667402 D9=-179.60443513 D10=-154.62801564 D11=-138.89783295 D12=-32.62766216 D13=84.01829438 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C8H7N1\ANZOVINO\09-Jan-2024\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C8H7N Knoevenagel rea ctant 2\\0,1\C,-0.0204510831,-0.1065137087,0.0022377289\C,-0.002736286 8,-0.0403210951,1.526410459\C,1.2273517112,0.074445027,2.1842094367\C, 1.2868582534,0.0894007027,3.5776177653\C,0.1140744489,-0.0053777626,4. 3290411861\C,-1.1152241785,-0.1146529398,3.6781037599\C,-1.1746189147, -0.1329890175,2.283547287\H,-2.1362051759,-0.2082184966,1.7832305663\H ,-2.0337497284,-0.1829057209,4.2545299039\H,0.1582502795,0.0110013623, 5.4145061551\H,2.2486739849,0.1817194988,4.0747690232\H,2.1442836796,0 .1536469177,1.6040675269\C,-1.2713693959,0.3534327645,-0.6094279675\N, -2.2672293505,0.7066380422,-1.0894401025\H,0.8015578478,0.4912247619,- 0.4098846974\H,0.1545319119,-1.1383325118,-0.3349409086\\Version=ES64L -G16RevC.01\State=1-A\HF=-363.8018596\RMSD=4.079e-09\RMSF=8.626e-07\Di pole=1.2199116,-0.4650424,0.7827581\Quadrupole=0.4255026,-0.4345068,0. 0090042,2.1262321,-7.090836,2.544013\PG=C01 [X(C8H7N1)]\\@ The archive entry for this job was punched. I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 11 minutes 57.6 seconds. Elapsed time: 0 days 0 hours 12 minutes 0.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 11:40:10 2024. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/93499/Gau-41515.chk" ---------------------------- C8H7N Knoevenagel reactant 2 ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0204510831,-0.1065137087,0.0022377289 C,0,-0.0027362868,-0.0403210951,1.526410459 C,0,1.2273517112,0.074445027,2.1842094367 C,0,1.2868582534,0.0894007027,3.5776177653 C,0,0.1140744489,-0.0053777626,4.3290411861 C,0,-1.1152241785,-0.1146529398,3.6781037599 C,0,-1.1746189147,-0.1329890175,2.283547287 H,0,-2.1362051759,-0.2082184966,1.7832305663 H,0,-2.0337497284,-0.1829057209,4.2545299039 H,0,0.1582502795,0.0110013623,5.4145061551 H,0,2.2486739849,0.1817194988,4.0747690232 H,0,2.1442836796,0.1536469177,1.6040675269 C,0,-1.2713693959,0.3534327645,-0.6094279675 N,0,-2.2672293505,0.7066380422,-1.0894401025 H,0,0.8015578478,0.4912247619,-0.4098846974 H,0,0.1545319119,-1.1383325118,-0.3349409086 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5257 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.4665 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0967 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3996 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3983 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3948 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3961 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0866 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3953 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0865 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3959 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0866 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0866 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1606 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 114.3923 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 110.0624 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 110.1949 calculate D2E/DX2 analytically ! ! A4 A(13,1,15) 108.1597 calculate D2E/DX2 analytically ! ! A5 A(13,1,16) 107.5884 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 106.0777 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.8989 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.8927 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.1777 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5239 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.7406 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.7354 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.076 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.719 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.2037 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6257 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.169 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.2046 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.3033 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.1463 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.5502 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.2925 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.7988 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.905 calculate D2E/DX2 analytically ! ! A25 L(1,13,14,8,-1) 179.5991 calculate D2E/DX2 analytically ! ! A26 L(1,13,14,8,-2) 180.5047 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -154.628 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 27.4068 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -32.6277 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 149.4071 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 84.0183 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,7) -93.9469 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -177.689 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,12) 2.3742 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.3324 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,12) -179.6044 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 177.7883 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -2.9071 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) -0.1714 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) 179.1332 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.2419 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) -179.8367 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,5) 179.695 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,11) 0.1001 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.0126 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) -179.7013 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) 179.5803 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,10) -0.1085 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.1728 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) -179.6317 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) 179.8614 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) 0.0569 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,2) -0.08 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) -179.3839 calculate D2E/DX2 analytically ! ! D29 D(9,6,7,2) 179.7256 calculate D2E/DX2 analytically ! ! D30 D(9,6,7,8) 0.4217 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.020451 -0.106514 0.002238 2 6 0 -0.002736 -0.040321 1.526410 3 6 0 1.227352 0.074445 2.184209 4 6 0 1.286858 0.089401 3.577618 5 6 0 0.114074 -0.005378 4.329041 6 6 0 -1.115224 -0.114653 3.678104 7 6 0 -1.174619 -0.132989 2.283547 8 1 0 -2.136205 -0.208218 1.783231 9 1 0 -2.033750 -0.182906 4.254530 10 1 0 0.158250 0.011001 5.414506 11 1 0 2.248674 0.181719 4.074769 12 1 0 2.144284 0.153647 1.604068 13 6 0 -1.271369 0.353433 -0.609428 14 7 0 -2.267229 0.706638 -1.089440 15 1 0 0.801558 0.491225 -0.409885 16 1 0 0.154532 -1.138333 -0.334941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525712 0.000000 3 C 2.520071 1.399638 0.000000 4 C 3.811926 2.426383 1.394759 0.000000 5 C 4.330075 2.805282 2.417863 1.396081 0.000000 6 C 3.835438 2.423415 2.784805 2.412827 1.395291 7 C 2.556790 1.398268 2.412957 2.789793 2.420963 8 H 2.767435 2.155420 3.399147 3.876308 3.403829 9 H 4.705443 3.404112 3.871336 3.399823 2.156436 10 H 5.416493 3.891766 3.403207 2.157327 1.086487 11 H 4.670923 3.407680 2.151470 1.086633 2.157817 12 H 2.705479 2.157162 1.087935 2.152721 3.401841 13 C 1.466452 2.515209 3.758437 4.913817 5.141661 14 N 2.626973 3.539569 4.829963 5.898640 5.961335 15 H 1.096738 2.163023 2.661640 4.036973 4.814215 16 H 1.099527 2.166793 2.994644 4.254128 4.799787 6 7 8 9 10 6 C 0.000000 7 C 1.395941 0.000000 8 H 2.154461 1.086565 0.000000 9 H 1.086561 2.150667 2.473552 0.000000 10 H 2.156993 3.405903 4.301017 2.487571 0.000000 11 H 3.400146 3.876397 4.962899 4.301676 2.488757 12 H 3.872725 3.399848 4.299492 4.959252 4.299316 13 C 4.315833 2.935178 2.605419 4.952471 6.200714 14 N 4.973038 3.643599 3.017676 5.422529 6.976258 15 H 4.555523 3.398455 3.732215 5.500017 5.879455 16 H 4.331827 3.103842 3.255647 5.173457 5.863201 11 12 13 14 15 11 H 0.000000 12 H 2.473065 0.000000 13 C 5.861902 4.075066 0.000000 14 N 6.880260 5.198291 1.160561 0.000000 15 H 4.722505 2.443947 2.087063 3.150500 0.000000 16 H 5.057026 3.063997 2.081802 3.136577 1.754912 16 16 H 0.000000 Stoichiometry C8H7N Framework group C1[X(C8H7N)] Deg. of freedom 42 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 -1.519626 -0.951905 0.294969 2 6 0 -0.108185 -0.397869 0.125630 3 6 0 0.949504 -1.291775 -0.077383 4 6 0 2.259436 -0.825813 -0.188328 5 6 0 2.525106 0.542051 -0.102264 6 6 0 1.473641 1.437836 0.094784 7 6 0 0.162945 0.971314 0.209172 8 1 0 -0.652116 1.675415 0.352492 9 1 0 1.670077 2.504678 0.157044 10 1 0 3.544372 0.907096 -0.193326 11 1 0 3.070357 -1.531171 -0.348482 12 1 0 0.748206 -2.358439 -0.150253 13 6 0 -2.586042 -0.016720 -0.077410 14 7 0 -3.427619 0.730271 -0.361409 15 1 0 -1.640223 -1.863459 -0.302828 16 1 0 -1.688014 -1.248724 1.340198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2965181 1.0407198 0.8565022 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.2632420357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 149 RedAO= T EigKep= 4.67D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93499/Gau-41515.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=64134755. 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) = -363.801859554 A.U. after 1 cycles NFock= 1 Conv=0.53D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 149 NOA= 31 NOB= 31 NVA= 118 NVB= 118 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=64141463. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.17D-15 1.96D-09 XBig12= 1.16D+02 5.85D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.17D-15 1.96D-09 XBig12= 2.26D+01 9.17D-01. 48 vectors produced by pass 2 Test12= 7.17D-15 1.96D-09 XBig12= 3.19D-01 6.05D-02. 48 vectors produced by pass 3 Test12= 7.17D-15 1.96D-09 XBig12= 1.10D-03 6.39D-03. 48 vectors produced by pass 4 Test12= 7.17D-15 1.96D-09 XBig12= 1.38D-06 1.48D-04. 33 vectors produced by pass 5 Test12= 7.17D-15 1.96D-09 XBig12= 1.36D-09 4.49D-06. 3 vectors produced by pass 6 Test12= 7.17D-15 1.96D-09 XBig12= 9.19D-13 1.21D-07. 1 vectors produced by pass 7 Test12= 7.17D-15 1.96D-09 XBig12= 8.58D-16 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 277 with 51 vectors. Isotropic polarizability for W= 0.000000 78.42 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33465 -10.24546 -10.23055 -10.21827 -10.20272 Alpha occ. eigenvalues -- -10.20126 -10.20011 -10.19939 -10.19913 -0.90544 Alpha occ. eigenvalues -- -0.86853 -0.80319 -0.75500 -0.72609 -0.61907 Alpha occ. eigenvalues -- -0.60466 -0.53215 -0.51153 -0.47781 -0.47140 Alpha occ. eigenvalues -- -0.44255 -0.43460 -0.42786 -0.37107 -0.36487 Alpha occ. eigenvalues -- -0.35879 -0.35263 -0.32722 -0.32577 -0.26043 Alpha occ. eigenvalues -- -0.25631 Alpha virt. eigenvalues -- -0.01468 -0.01164 0.03033 0.04036 0.09133 Alpha virt. eigenvalues -- 0.09889 0.12802 0.13513 0.15166 0.17177 Alpha virt. eigenvalues -- 0.17328 0.18179 0.19753 0.24698 0.29124 Alpha virt. eigenvalues -- 0.30385 0.31523 0.33898 0.34458 0.48341 Alpha virt. eigenvalues -- 0.50487 0.51203 0.53234 0.53669 0.54538 Alpha virt. eigenvalues -- 0.55884 0.58164 0.58539 0.60068 0.60340 Alpha virt. eigenvalues -- 0.60691 0.61528 0.61904 0.66143 0.66511 Alpha virt. eigenvalues -- 0.68622 0.69687 0.73539 0.75582 0.78637 Alpha virt. eigenvalues -- 0.80484 0.82656 0.82817 0.84035 0.84906 Alpha virt. eigenvalues -- 0.86637 0.87932 0.90731 0.92165 0.94116 Alpha virt. eigenvalues -- 0.95646 0.97906 1.00032 1.08128 1.08985 Alpha virt. eigenvalues -- 1.11667 1.16175 1.16725 1.20676 1.25675 Alpha virt. eigenvalues -- 1.31906 1.41439 1.42092 1.42412 1.46882 Alpha virt. eigenvalues -- 1.47803 1.49667 1.50452 1.52659 1.54702 Alpha virt. eigenvalues -- 1.60477 1.72216 1.73696 1.77473 1.80485 Alpha virt. eigenvalues -- 1.83511 1.87956 1.90064 1.91382 1.93764 Alpha virt. eigenvalues -- 1.96100 1.96787 2.02149 2.04608 2.07905 Alpha virt. eigenvalues -- 2.10173 2.13138 2.14991 2.16604 2.22405 Alpha virt. eigenvalues -- 2.25165 2.28351 2.29857 2.31721 2.39294 Alpha virt. eigenvalues -- 2.56019 2.57611 2.64303 2.67514 2.69738 Alpha virt. eigenvalues -- 2.72898 2.73289 2.76409 2.76747 2.81908 Alpha virt. eigenvalues -- 2.89019 3.06465 3.22058 3.40088 4.05457 Alpha virt. eigenvalues -- 4.07932 4.10056 4.10618 4.17127 4.31867 Alpha virt. eigenvalues -- 4.34383 4.58038 4.71388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.327097 0.325665 -0.053440 0.005914 0.000416 0.006858 2 C 0.325665 4.671679 0.541870 -0.018182 -0.035322 -0.019361 3 C -0.053440 0.541870 4.945341 0.533921 -0.036099 -0.045583 4 C 0.005914 -0.018182 0.533921 4.853530 0.549229 -0.025140 5 C 0.000416 -0.035322 -0.036099 0.549229 4.847177 0.550645 6 C 0.006858 -0.019361 -0.045583 -0.025140 0.550645 4.864251 7 C -0.068215 0.556693 -0.035203 -0.046795 -0.035986 0.521405 8 H -0.011114 -0.044219 0.005793 0.000338 0.004425 -0.040173 9 H -0.000195 0.003538 0.000917 0.004455 -0.042081 0.357892 10 H 0.000009 0.000751 0.004692 -0.042645 0.359931 -0.042356 11 H -0.000186 0.003885 -0.040053 0.357973 -0.042070 0.004483 12 H -0.009721 -0.049980 0.357109 -0.043251 0.004882 0.000293 13 C 0.270286 -0.032717 0.001816 -0.000171 0.000000 0.000227 14 N -0.089726 -0.001841 -0.000075 -0.000001 -0.000000 0.000026 15 H 0.353001 -0.029037 -0.003982 0.000066 0.000013 -0.000134 16 H 0.355712 -0.025046 -0.002752 -0.000147 0.000040 -0.000120 7 8 9 10 11 12 1 C -0.068215 -0.011114 -0.000195 0.000009 -0.000186 -0.009721 2 C 0.556693 -0.044219 0.003538 0.000751 0.003885 -0.049980 3 C -0.035203 0.005793 0.000917 0.004692 -0.040053 0.357109 4 C -0.046795 0.000338 0.004455 -0.042645 0.357973 -0.043251 5 C -0.035986 0.004425 -0.042081 0.359931 -0.042070 0.004882 6 C 0.521405 -0.040173 0.357892 -0.042356 0.004483 0.000293 7 C 4.952515 0.354872 -0.038255 0.004666 0.000853 0.006018 8 H 0.354872 0.567373 -0.004996 -0.000166 0.000017 -0.000154 9 H -0.038255 -0.004996 0.585041 -0.005427 -0.000184 0.000017 10 H 0.004666 -0.000166 -0.005427 0.590601 -0.005422 -0.000178 11 H 0.000853 0.000017 -0.000184 -0.005422 0.590348 -0.005666 12 H 0.006018 -0.000154 0.000017 -0.000178 -0.005666 0.607134 13 C -0.003422 0.010470 0.000002 -0.000000 0.000001 0.000326 14 N -0.001834 0.002488 0.000000 0.000000 -0.000000 0.000002 15 H 0.003388 0.000185 0.000002 -0.000000 -0.000007 0.005132 16 H -0.001625 0.000245 0.000002 -0.000000 0.000002 0.000587 13 14 15 16 1 C 0.270286 -0.089726 0.353001 0.355712 2 C -0.032717 -0.001841 -0.029037 -0.025046 3 C 0.001816 -0.000075 -0.003982 -0.002752 4 C -0.000171 -0.000001 0.000066 -0.000147 5 C 0.000000 -0.000000 0.000013 0.000040 6 C 0.000227 0.000026 -0.000134 -0.000120 7 C -0.003422 -0.001834 0.003388 -0.001625 8 H 0.010470 0.002488 0.000185 0.000245 9 H 0.000002 0.000000 0.000002 0.000002 10 H -0.000000 0.000000 -0.000000 -0.000000 11 H 0.000001 -0.000000 -0.000007 0.000002 12 H 0.000326 0.000002 0.005132 0.000587 13 C 4.593989 0.860568 -0.026811 -0.032983 14 N 0.860568 6.705283 0.000095 -0.000838 15 H -0.026811 0.000095 0.526627 -0.030993 16 H -0.032983 -0.000838 -0.030993 0.525959 Mulliken charges: 1 1 C -0.412361 2 C 0.151625 3 C -0.174271 4 C -0.129095 5 C -0.125199 6 C -0.133214 7 C -0.169078 8 H 0.154619 9 H 0.139272 10 H 0.135544 11 H 0.136027 12 H 0.127449 13 C 0.358419 14 N -0.474148 15 H 0.202455 16 H 0.211956 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002050 2 C 0.151625 3 C -0.046822 4 C 0.006932 5 C 0.010345 6 C 0.006058 7 C -0.014459 13 C 0.358419 14 N -0.474148 APT charges: 1 1 C 0.178104 2 C 0.077294 3 C -0.050856 4 C -0.006637 5 C -0.024912 6 C 0.008054 7 C -0.073275 8 H 0.048652 9 H 0.018458 10 H 0.019595 11 H 0.015903 12 H 0.018764 13 C 0.089966 14 N -0.304168 15 H 0.002323 16 H -0.017265 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.163161 2 C 0.077294 3 C -0.032092 4 C 0.009266 5 C -0.005317 6 C 0.026512 7 C -0.024623 13 C 0.089966 14 N -0.304168 Electronic spatial extent (au): = 1285.7479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0845 Y= -2.1414 Z= 0.9329 Tot= 3.8691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.0127 YY= -46.8017 ZZ= -53.8494 XY= 6.8001 XZ= -3.6882 YZ= 0.9219 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1248 YY= 7.0863 ZZ= 0.0385 XY= 6.8001 XZ= -3.6882 YZ= 0.9219 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 72.6869 YYY= -2.4937 ZZZ= 1.7279 XYY= 6.1914 XXY= -20.2268 XXZ= 6.8913 XZZ= -5.3036 YZZ= -1.9418 YYZ= 0.6750 XYZ= -0.9119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1473.6668 YYYY= -342.1661 ZZZZ= -73.4079 XXXY= 73.0467 XXXZ= -40.9103 YYYX= 12.2685 YYYZ= 5.1653 ZZZX= -2.7861 ZZZY= -2.4588 XXYY= -276.8473 XXZZ= -239.8985 YYZZ= -77.1970 XXYZ= 8.8552 YYXZ= -3.7314 ZZXY= 2.9660 N-N= 3.722632420357D+02 E-N=-1.587184978300D+03 KE= 3.602542854085D+02 Exact polarizability: 109.271 -3.508 88.538 -3.064 1.319 37.453 Approx polarizability: 163.614 -12.370 154.346 -4.560 1.606 57.329 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 --- -4.1156 -0.0007 -0.0007 -0.0005 1.3611 3.8683 Low frequencies --- 16.9945 120.9153 208.8030 Diagonal vibrational polarizability: 11.4799117 64.5738315 459.0214724 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 -- 16.9897 120.9153 208.8030 Red. masses -- 3.8634 7.0427 3.1411 Frc consts -- 0.0007 0.0607 0.0807 IR Inten -- 5.5481 5.3475 4.2094 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.23 -0.03 -0.18 0.03 0.01 0.00 0.17 2 6 0.00 -0.02 -0.11 -0.03 -0.15 0.11 -0.02 -0.02 -0.17 3 6 0.05 -0.02 0.08 0.04 -0.06 0.08 -0.02 -0.00 -0.19 4 6 0.05 -0.00 0.18 -0.02 0.08 -0.04 -0.00 0.01 0.01 5 6 0.01 0.01 0.09 -0.15 0.11 -0.12 -0.01 -0.00 0.20 6 6 -0.03 0.01 -0.10 -0.22 0.01 -0.04 -0.04 0.00 0.01 7 6 -0.04 -0.01 -0.20 -0.15 -0.12 0.07 -0.05 -0.01 -0.19 8 1 -0.06 -0.02 -0.34 -0.21 -0.20 0.09 -0.07 -0.02 -0.25 9 1 -0.06 0.02 -0.17 -0.32 0.03 -0.09 -0.05 -0.00 0.08 10 1 0.01 0.03 0.16 -0.19 0.21 -0.23 0.02 -0.00 0.43 11 1 0.08 0.00 0.33 0.04 0.16 -0.08 0.02 0.02 0.08 12 1 0.08 -0.03 0.15 0.14 -0.08 0.12 -0.01 0.00 -0.24 13 6 -0.01 0.02 0.04 0.13 -0.01 0.00 0.01 -0.04 0.08 14 7 -0.03 0.09 0.26 0.41 0.29 -0.06 0.11 0.03 -0.01 15 1 -0.01 0.09 -0.46 -0.04 -0.12 -0.06 -0.10 -0.17 0.46 16 1 0.03 -0.34 -0.30 -0.11 -0.24 -0.01 0.19 0.33 0.29 4 5 6 A A A Frequencies -- 319.5778 366.6790 415.6225 Red. masses -- 4.2672 3.7005 2.9879 Frc consts -- 0.2568 0.2931 0.3041 IR Inten -- 0.9164 0.6416 0.1477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.12 0.05 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 2 6 0.07 -0.20 -0.03 0.01 -0.02 0.01 -0.00 0.00 -0.00 3 6 0.17 -0.12 -0.00 0.02 -0.01 -0.03 0.03 -0.02 0.21 4 6 0.13 0.05 -0.00 0.01 0.01 -0.02 -0.02 0.02 -0.21 5 6 0.00 0.08 -0.01 0.00 0.01 0.03 0.01 0.00 -0.00 6 6 -0.08 -0.03 0.02 -0.01 -0.00 -0.01 0.03 -0.02 0.21 7 6 -0.01 -0.20 0.00 -0.01 -0.02 -0.03 -0.02 0.02 -0.21 8 1 -0.08 -0.28 0.03 -0.02 -0.03 -0.06 -0.05 0.04 -0.44 9 1 -0.22 -0.01 0.04 -0.03 -0.00 -0.01 0.06 -0.04 0.45 10 1 -0.03 0.18 -0.02 0.00 0.02 0.07 0.01 0.00 -0.01 11 1 0.21 0.15 0.00 0.02 0.02 -0.04 -0.05 0.04 -0.44 12 1 0.31 -0.15 0.00 0.03 -0.02 -0.05 0.06 -0.04 0.46 13 6 0.03 0.24 -0.08 0.00 0.17 0.38 -0.01 -0.01 -0.00 14 7 -0.20 0.02 0.01 -0.01 -0.08 -0.22 0.00 0.00 0.00 15 1 -0.29 0.01 0.27 -0.16 0.33 -0.50 -0.01 -0.01 0.01 16 1 -0.12 0.41 0.12 0.13 -0.57 -0.15 0.00 0.01 0.00 7 8 9 A A A Frequencies -- 439.3044 472.6989 626.3221 Red. masses -- 8.2075 3.1992 5.9166 Frc consts -- 0.9332 0.4212 1.3675 IR Inten -- 2.4718 5.4864 1.5950 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.11 -0.04 -0.06 -0.04 0.03 -0.18 -0.18 0.05 2 6 0.07 0.06 0.07 0.01 -0.04 0.30 -0.22 -0.08 -0.04 3 6 -0.12 -0.07 -0.01 0.01 0.03 -0.05 -0.16 0.11 -0.02 4 6 -0.16 -0.10 -0.04 0.01 0.04 -0.14 -0.15 0.18 0.08 5 6 -0.24 -0.09 0.08 0.08 0.00 0.20 0.20 0.11 -0.09 6 6 -0.15 0.04 -0.01 0.02 -0.00 -0.14 0.14 -0.02 0.03 7 6 -0.13 0.08 -0.03 0.02 -0.01 -0.06 0.11 -0.11 -0.07 8 1 -0.20 0.01 -0.11 0.01 0.03 -0.31 0.25 0.04 0.03 9 1 -0.03 0.02 -0.07 -0.04 0.02 -0.38 -0.05 0.01 0.22 10 1 -0.22 -0.13 0.14 0.10 -0.01 0.35 0.26 -0.04 -0.06 11 1 -0.12 -0.04 -0.12 -0.04 0.04 -0.39 -0.27 0.00 0.26 12 1 -0.29 -0.04 -0.05 0.02 0.05 -0.30 0.06 0.07 0.06 13 6 0.49 0.24 -0.11 -0.01 0.00 -0.08 0.26 0.14 -0.05 14 7 0.03 -0.23 0.10 -0.03 0.02 0.02 0.03 -0.12 0.05 15 1 0.19 0.17 -0.12 0.07 0.05 -0.13 -0.32 -0.13 -0.00 16 1 0.06 0.09 -0.07 -0.33 -0.20 -0.05 -0.29 -0.11 0.05 10 11 12 A A A Frequencies -- 635.3216 709.8001 747.0605 Red. masses -- 6.3443 2.5769 1.3812 Frc consts -- 1.5088 0.7649 0.4542 IR Inten -- 0.2867 12.0329 41.5143 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.03 -0.00 0.00 0.03 -0.01 -0.01 0.05 2 6 0.12 -0.11 -0.00 0.04 -0.01 0.15 0.03 -0.00 0.08 3 6 -0.11 -0.32 0.01 -0.00 -0.01 -0.13 0.01 -0.02 -0.08 4 6 -0.28 0.09 0.02 0.03 -0.03 0.18 0.02 -0.02 -0.02 5 6 -0.11 0.10 0.05 -0.04 0.01 -0.13 -0.04 -0.00 -0.08 6 6 0.13 0.33 -0.01 0.02 0.01 0.18 -0.00 0.03 -0.02 7 6 0.27 -0.09 -0.02 -0.01 0.02 -0.13 -0.00 0.03 -0.06 8 1 0.12 -0.26 -0.05 -0.07 0.03 -0.50 0.01 -0.01 0.24 9 1 0.01 0.36 -0.05 0.02 0.02 -0.00 0.10 -0.01 0.50 10 1 0.02 -0.26 -0.01 -0.08 0.04 -0.53 0.03 -0.05 0.48 11 1 -0.13 0.28 -0.05 0.03 0.01 -0.02 0.11 -0.04 0.51 12 1 -0.01 -0.34 -0.04 -0.06 0.03 -0.52 0.03 -0.05 0.26 13 6 -0.09 -0.08 0.02 -0.01 -0.01 -0.01 -0.01 -0.00 -0.03 14 7 0.01 0.03 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 15 1 0.08 0.04 -0.03 0.07 0.04 -0.05 0.07 0.07 -0.10 16 1 0.08 0.00 -0.04 -0.11 -0.09 -0.01 -0.14 -0.17 -0.02 13 14 15 A A A Frequencies -- 814.0563 861.3542 909.2357 Red. masses -- 4.3452 1.2492 1.3766 Frc consts -- 1.6966 0.5461 0.6705 IR Inten -- 0.8884 0.0677 0.8655 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.26 -0.06 0.00 0.00 -0.00 -0.01 -0.03 -0.09 2 6 -0.01 -0.01 0.10 0.00 -0.00 0.00 0.00 -0.01 0.03 3 6 -0.09 0.07 -0.00 -0.01 0.01 -0.08 0.01 -0.00 0.07 4 6 -0.14 0.13 0.03 -0.01 0.01 -0.07 -0.00 0.00 -0.02 5 6 0.11 0.06 -0.06 0.00 -0.00 0.01 -0.01 0.00 -0.10 6 6 -0.06 -0.23 -0.01 0.01 -0.01 0.07 0.01 0.01 -0.00 7 6 -0.01 -0.20 -0.04 0.01 -0.01 0.07 0.00 0.01 0.07 8 1 0.02 -0.18 -0.03 -0.05 0.03 -0.48 -0.05 0.06 -0.46 9 1 -0.32 -0.20 0.22 -0.06 0.04 -0.49 0.04 0.00 0.06 10 1 0.13 0.08 0.21 -0.00 0.00 -0.04 0.07 -0.07 0.55 11 1 -0.25 -0.04 0.20 0.05 -0.04 0.46 0.02 -0.02 0.16 12 1 -0.00 0.06 -0.03 0.06 -0.05 0.53 -0.06 0.05 -0.46 13 6 -0.07 -0.09 0.02 -0.00 -0.00 0.00 0.00 0.01 0.05 14 7 0.04 0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 15 1 0.38 0.25 -0.09 0.00 0.00 -0.00 -0.14 -0.20 0.20 16 1 0.24 0.11 -0.10 0.00 0.01 0.00 0.09 0.29 0.02 16 17 18 A A A Frequencies -- 957.5438 968.2536 972.2157 Red. masses -- 3.9545 1.6462 1.5275 Frc consts -- 2.1363 0.9093 0.8507 IR Inten -- 1.9957 2.4482 1.9421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.31 -0.02 -0.03 0.00 -0.14 -0.01 -0.01 -0.11 2 6 -0.07 0.01 -0.03 0.01 -0.01 0.09 0.01 -0.01 0.08 3 6 0.02 -0.07 0.02 -0.01 0.01 -0.11 0.00 0.00 0.03 4 6 0.10 -0.04 -0.03 0.01 -0.01 0.06 -0.01 0.01 -0.08 5 6 -0.00 0.02 -0.01 0.01 -0.01 0.03 0.01 -0.01 0.05 6 6 -0.00 0.03 0.01 -0.01 0.01 -0.08 0.01 0.00 0.05 7 6 0.01 0.00 0.01 -0.01 0.01 0.02 -0.02 0.02 -0.10 8 1 0.01 0.02 -0.04 -0.02 0.03 -0.13 0.06 -0.02 0.55 9 1 -0.02 0.04 -0.07 0.07 -0.03 0.45 -0.01 0.02 -0.24 10 1 -0.02 0.11 0.08 -0.02 0.01 -0.21 -0.03 0.01 -0.32 11 1 0.17 0.02 0.02 -0.04 0.02 -0.33 0.05 -0.05 0.51 12 1 -0.00 -0.06 -0.12 0.06 -0.05 0.54 -0.03 0.02 -0.20 13 6 0.06 -0.15 0.02 0.00 -0.00 0.07 -0.00 0.00 0.05 14 7 0.17 -0.14 0.06 0.03 -0.02 -0.00 0.01 -0.01 -0.01 15 1 -0.36 0.46 -0.24 -0.16 -0.20 0.22 -0.11 -0.19 0.19 16 1 -0.50 0.05 -0.13 -0.00 0.39 -0.01 0.01 0.31 -0.01 19 20 21 A A A Frequencies -- 1001.3043 1019.2403 1060.2836 Red. masses -- 1.2780 6.2398 2.2719 Frc consts -- 0.7549 3.8192 1.5048 IR Inten -- 0.4140 0.9730 2.7725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.02 0.01 -0.02 0.04 -0.00 -0.00 2 6 -0.00 0.00 -0.02 -0.04 -0.02 0.01 -0.03 -0.01 0.01 3 6 0.00 -0.01 0.03 0.06 0.39 0.03 -0.07 0.03 0.01 4 6 -0.01 0.01 -0.07 0.06 -0.06 -0.02 0.09 -0.17 -0.03 5 6 0.01 -0.00 0.08 -0.35 -0.12 0.04 0.14 0.06 -0.01 6 6 -0.01 0.00 -0.08 0.00 0.08 -0.00 -0.04 0.19 0.02 7 6 0.00 -0.00 0.05 0.29 -0.27 -0.05 -0.04 -0.08 -0.00 8 1 -0.05 0.03 -0.36 0.27 -0.31 -0.09 -0.24 -0.31 0.01 9 1 0.06 -0.04 0.54 -0.05 0.07 0.05 -0.43 0.27 0.07 10 1 -0.06 0.05 -0.52 -0.37 -0.11 -0.01 0.16 0.06 -0.01 11 1 0.05 -0.04 0.43 0.03 -0.08 0.03 -0.16 -0.48 -0.02 12 1 -0.03 0.01 -0.26 -0.00 0.42 0.03 -0.40 0.09 0.06 13 6 0.00 -0.00 -0.02 -0.00 -0.01 0.01 -0.00 0.01 -0.00 14 7 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 15 1 0.03 0.05 -0.05 0.01 -0.01 0.02 0.07 -0.01 0.01 16 1 -0.00 -0.09 0.00 -0.03 0.05 -0.01 0.07 0.00 0.00 22 23 24 A A A Frequencies -- 1116.8585 1194.8558 1212.2471 Red. masses -- 1.5861 1.1018 2.5191 Frc consts -- 1.1657 0.9268 2.1811 IR Inten -- 3.2460 0.0521 0.9488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 -0.00 0.00 -0.00 -0.09 -0.05 0.03 2 6 -0.03 0.05 0.01 -0.00 -0.00 0.00 0.30 0.07 -0.04 3 6 -0.09 -0.08 0.00 0.01 -0.01 -0.00 0.02 0.04 0.00 4 6 0.07 -0.03 -0.01 -0.03 -0.04 0.00 -0.09 0.03 0.01 5 6 -0.03 0.08 0.01 -0.02 0.06 0.01 0.02 0.00 -0.00 6 6 -0.03 -0.07 -0.00 0.04 -0.01 -0.01 -0.07 -0.08 0.00 7 6 0.11 -0.00 -0.01 -0.00 -0.01 -0.00 0.06 0.03 -0.00 8 1 0.38 0.29 -0.02 -0.09 -0.11 0.00 -0.08 -0.15 -0.01 9 1 -0.25 -0.04 0.03 0.46 -0.08 -0.06 -0.35 -0.04 0.03 10 1 -0.19 0.54 0.07 -0.22 0.62 0.08 -0.01 0.08 0.01 11 1 0.25 0.16 -0.01 -0.33 -0.39 0.01 -0.34 -0.25 0.01 12 1 -0.46 -0.02 0.05 0.20 -0.04 -0.03 -0.37 0.13 0.04 13 6 0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 14 7 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 15 1 0.10 -0.08 0.03 0.01 -0.00 0.01 -0.56 0.05 -0.04 16 1 0.04 0.02 0.01 0.01 0.00 0.00 -0.22 -0.04 0.01 25 26 27 A A A Frequencies -- 1219.0580 1247.8817 1318.1019 Red. masses -- 1.1348 1.1262 2.0566 Frc consts -- 0.9936 1.0332 2.1052 IR Inten -- 0.1270 2.3609 3.1474 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.01 0.02 0.01 -0.18 -0.01 -0.01 2 6 -0.02 0.00 -0.00 -0.02 -0.04 0.05 0.02 0.18 0.03 3 6 0.05 -0.02 -0.01 -0.01 0.01 -0.01 0.07 -0.03 -0.01 4 6 -0.03 -0.04 -0.00 0.01 -0.00 -0.00 -0.06 -0.06 0.00 5 6 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.02 0.05 0.01 6 6 -0.05 0.01 0.01 -0.00 0.01 0.00 0.06 -0.04 -0.01 7 6 0.04 0.04 0.00 -0.00 0.02 -0.01 -0.01 -0.06 -0.01 8 1 0.33 0.39 -0.01 0.11 0.14 0.02 -0.23 -0.32 0.01 9 1 -0.49 0.09 0.06 0.01 0.01 0.01 -0.27 0.01 0.03 10 1 0.00 -0.04 -0.00 -0.01 0.01 -0.00 0.01 -0.04 -0.00 11 1 -0.28 -0.33 0.00 -0.00 -0.02 0.01 0.10 0.13 0.00 12 1 0.51 -0.10 -0.07 0.02 0.00 0.02 0.21 -0.06 -0.02 13 6 -0.00 0.00 0.01 -0.00 -0.02 -0.06 0.03 0.02 -0.01 14 7 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 0.01 15 1 0.10 -0.02 0.01 -0.60 0.15 -0.08 0.42 -0.07 -0.03 16 1 -0.05 0.01 -0.01 0.73 -0.15 0.07 0.63 0.00 0.11 28 29 30 A A A Frequencies -- 1366.6499 1380.8629 1489.0813 Red. masses -- 3.0113 1.3544 1.1073 Frc consts -- 3.3137 1.5216 1.4467 IR Inten -- 1.6199 2.0331 5.7140 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.00 -0.10 0.03 -0.00 0.01 -0.08 0.03 2 6 -0.05 0.10 0.01 0.05 -0.08 -0.01 -0.01 0.02 0.00 3 6 0.20 -0.02 -0.03 0.04 -0.00 -0.00 -0.01 -0.01 0.00 4 6 -0.10 -0.11 0.00 0.03 0.05 0.00 0.02 0.00 -0.00 5 6 -0.07 0.19 0.02 -0.01 0.03 0.00 -0.00 0.01 0.00 6 6 0.15 -0.02 -0.02 -0.06 0.01 0.01 -0.02 -0.00 0.00 7 6 -0.14 -0.14 0.01 -0.02 -0.02 0.00 0.01 -0.01 -0.00 8 1 0.31 0.38 -0.01 0.26 0.31 -0.01 0.02 0.00 0.00 9 1 0.04 0.00 -0.01 0.33 -0.05 -0.04 0.07 -0.02 -0.01 10 1 0.11 -0.31 -0.04 0.09 -0.25 -0.03 0.03 -0.07 -0.01 11 1 -0.03 -0.02 0.00 -0.25 -0.27 0.01 -0.01 -0.03 -0.00 12 1 -0.43 0.10 0.06 -0.42 0.08 0.06 0.05 -0.02 -0.01 13 6 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 14 7 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 15 1 -0.41 0.02 0.04 0.47 -0.03 -0.02 0.01 0.35 -0.60 16 1 -0.30 0.00 -0.05 0.28 -0.01 0.04 0.00 0.67 0.22 31 32 33 A A A Frequencies -- 1503.4053 1548.1168 1647.4779 Red. masses -- 2.1304 2.1852 5.5583 Frc consts -- 2.8370 3.0857 8.8885 IR Inten -- 10.2292 13.4685 0.6462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.01 0.03 0.00 -0.00 -0.02 0.03 0.00 2 6 0.06 -0.15 -0.02 -0.13 -0.05 0.01 0.10 -0.29 -0.04 3 6 0.06 0.08 -0.00 0.10 -0.07 -0.02 -0.16 0.14 0.03 4 6 -0.13 -0.04 0.01 0.07 0.14 0.00 0.01 -0.21 -0.02 5 6 0.04 -0.12 -0.02 -0.10 -0.04 0.01 -0.13 0.34 0.04 6 6 0.12 0.06 -0.01 0.14 -0.06 -0.02 0.15 -0.17 -0.03 7 6 -0.11 0.01 0.01 0.03 0.11 0.01 0.02 0.21 0.01 8 1 0.09 0.26 0.01 -0.34 -0.29 0.02 -0.28 -0.12 0.02 9 1 -0.33 0.15 0.05 -0.48 0.04 0.06 -0.24 -0.12 0.02 10 1 -0.19 0.57 0.07 -0.13 -0.02 0.01 0.15 -0.46 -0.06 11 1 0.18 0.34 0.01 -0.35 -0.32 0.01 0.23 0.02 -0.03 12 1 -0.18 0.14 0.03 -0.45 0.01 0.06 0.29 0.07 -0.03 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 0.23 0.09 -0.16 0.03 0.04 -0.06 0.18 0.03 -0.05 16 1 0.07 0.15 0.06 0.03 0.07 0.02 0.04 0.03 0.01 34 35 36 A A A Frequencies -- 1665.8918 2371.9495 3036.0513 Red. masses -- 5.4585 12.6163 1.0654 Frc consts -- 8.9251 41.8209 5.7859 IR Inten -- 5.3468 7.5353 5.8917 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.00 -0.07 0.06 -0.03 0.01 0.04 -0.06 2 6 -0.19 -0.08 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 3 6 0.30 0.02 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.23 -0.16 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.13 0.05 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.27 -0.03 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 7 6 0.25 0.19 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 -0.22 -0.36 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 9 1 0.29 -0.14 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 0.15 0.05 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 0.15 0.30 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 -0.37 0.15 0.06 -0.00 0.00 -0.00 0.00 0.01 0.00 13 6 -0.00 0.00 -0.00 0.58 -0.51 0.20 -0.00 0.00 -0.00 14 7 0.00 -0.00 0.00 -0.43 0.38 -0.14 0.00 -0.00 0.00 15 1 0.02 0.03 -0.04 -0.04 0.03 -0.03 -0.03 -0.30 -0.22 16 1 0.05 0.05 0.02 -0.04 0.04 0.01 -0.13 -0.24 0.88 37 38 39 A A A Frequencies -- 3082.2450 3175.8421 3187.4011 Red. masses -- 1.0954 1.0874 1.0865 Frc consts -- 6.1312 6.4619 6.5037 IR Inten -- 3.1462 8.2106 0.4324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 -0.01 -0.08 -0.01 0.01 0.03 0.00 4 6 -0.00 -0.00 0.00 -0.02 0.02 0.00 -0.02 0.01 0.00 5 6 -0.00 0.00 0.00 0.01 0.00 -0.00 0.04 0.02 -0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.05 -0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.02 0.00 8 1 -0.00 0.00 0.00 0.02 -0.02 -0.00 0.29 -0.25 -0.05 9 1 -0.00 0.00 -0.00 0.02 0.09 0.01 0.11 0.61 0.04 10 1 -0.00 0.00 -0.00 -0.15 -0.06 0.01 -0.53 -0.19 0.05 11 1 -0.00 0.00 0.00 0.30 -0.27 -0.06 0.18 -0.15 -0.03 12 1 -0.01 -0.02 -0.00 0.16 0.87 0.06 -0.05 -0.29 -0.02 13 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 1 0.09 0.77 0.51 0.00 0.02 0.01 -0.00 -0.00 -0.00 16 1 -0.05 -0.11 0.34 0.00 -0.00 -0.00 -0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 3196.1843 3204.3261 3213.2222 Red. masses -- 1.0904 1.0939 1.0980 Frc consts -- 6.5630 6.6177 6.6791 IR Inten -- 13.2988 24.9396 14.7746 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 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 -0.01 -0.02 -0.00 0.01 0.02 0.00 0.00 0.01 0.00 4 6 0.04 -0.03 -0.01 -0.04 0.03 0.01 -0.03 0.03 0.01 5 6 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.05 -0.02 0.00 6 6 -0.00 -0.03 -0.00 0.01 0.03 0.00 -0.01 -0.05 -0.00 7 6 -0.04 0.03 0.01 -0.04 0.04 0.01 0.03 -0.02 -0.00 8 1 0.42 -0.37 -0.07 0.47 -0.41 -0.08 -0.27 0.23 0.05 9 1 0.06 0.36 0.02 -0.07 -0.38 -0.02 0.10 0.55 0.03 10 1 0.39 0.14 -0.04 0.30 0.11 -0.03 0.57 0.20 -0.05 11 1 -0.41 0.35 0.08 0.42 -0.36 -0.08 0.30 -0.27 -0.06 12 1 0.05 0.26 0.02 -0.03 -0.17 -0.01 -0.02 -0.12 -0.01 13 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.00 0.00 -0.00 0.00 0.00 -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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 117.05785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 420.047384 1734.127840 2107.106428 X 0.999883 0.013341 -0.007441 Y -0.013304 0.999898 0.005103 Z 0.007509 -0.005003 0.999959 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20620 0.04995 0.04111 Rotational constants (GHZ): 4.29652 1.04072 0.85650 Zero-point vibrational energy 335075.8 (Joules/Mol) 80.08503 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.44 173.97 300.42 459.80 527.57 (Kelvin) 597.99 632.06 680.11 901.14 914.09 1021.24 1074.85 1171.25 1239.30 1308.19 1377.69 1393.10 1398.80 1440.65 1466.46 1525.51 1606.91 1719.13 1744.15 1753.95 1795.42 1896.45 1966.30 1986.75 2142.46 2163.06 2227.39 2370.35 2396.85 3412.71 4368.20 4434.66 4569.33 4585.96 4598.60 4610.31 4623.11 Zero-point correction= 0.127624 (Hartree/Particle) Thermal correction to Energy= 0.135195 Thermal correction to Enthalpy= 0.136139 Thermal correction to Gibbs Free Energy= 0.093987 Sum of electronic and zero-point Energies= -363.674236 Sum of electronic and thermal Energies= -363.666664 Sum of electronic and thermal Enthalpies= -363.665720 Sum of electronic and thermal Free Energies= -363.707872 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 84.836 28.183 88.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.187 Rotational 0.889 2.981 28.819 Vibrational 83.059 22.222 19.710 Vibration 1 0.593 1.986 6.958 Vibration 2 0.609 1.932 3.086 Vibration 3 0.642 1.827 2.054 Vibration 4 0.706 1.636 1.312 Vibration 5 0.740 1.541 1.094 Vibration 6 0.779 1.436 0.907 Vibration 7 0.799 1.384 0.829 Vibration 8 0.830 1.311 0.730 Q Log10(Q) Ln(Q) Total Bot 0.587473D-43 -43.231012 -99.543083 Total V=0 0.296296D+16 15.471725 35.624964 Vib (Bot) 0.266106D-56 -56.574945 -130.268625 Vib (Bot) 1 0.121937D+02 1.086134 2.500916 Vib (Bot) 2 0.168973D+01 0.227816 0.524567 Vib (Bot) 3 0.951668D+00 -0.021515 -0.049539 Vib (Bot) 4 0.588369D+00 -0.230350 -0.530401 Vib (Bot) 5 0.497629D+00 -0.303094 -0.697900 Vib (Bot) 6 0.423882D+00 -0.372755 -0.858301 Vib (Bot) 7 0.393728D+00 -0.404804 -0.932095 Vib (Bot) 8 0.356019D+00 -0.448526 -1.032770 Vib (V=0) 0.134212D+03 2.127792 4.899423 Vib (V=0) 1 0.127039D+02 1.103937 2.541909 Vib (V=0) 2 0.226215D+01 0.354522 0.816316 Vib (V=0) 3 0.157502D+01 0.197287 0.454269 Vib (V=0) 4 0.127213D+01 0.104530 0.240689 Vib (V=0) 5 0.120543D+01 0.081143 0.186838 Vib (V=0) 6 0.115550D+01 0.062769 0.144530 Vib (V=0) 7 0.113641D+01 0.055536 0.127877 Vib (V=0) 8 0.111380D+01 0.046807 0.107777 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.497800D+08 7.697055 17.723123 Rotational 0.443485D+06 5.646879 13.002418 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000884 -0.000000820 -0.000000520 2 6 -0.000001066 0.000001893 -0.000000261 3 6 0.000000547 -0.000000097 0.000001453 4 6 0.000001454 -0.000000579 -0.000002147 5 6 -0.000001856 0.000000326 -0.000000052 6 6 0.000001608 0.000000017 0.000002083 7 6 0.000000607 -0.000000804 -0.000000989 8 1 -0.000000142 0.000000714 0.000000663 9 1 0.000000293 0.000000384 -0.000000030 10 1 0.000001387 0.000000644 -0.000000076 11 1 0.000000243 0.000000138 -0.000000278 12 1 -0.000000112 0.000000130 -0.000000679 13 6 -0.000000495 -0.000000028 0.000000223 14 7 -0.000000210 -0.000000588 0.000000569 15 1 -0.000000724 -0.000000835 0.000000037 16 1 -0.000000651 -0.000000496 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002147 RMS 0.000000861 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001067 RMS 0.000000366 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 --- 0.00018 0.01629 0.01728 0.01754 0.02085 Eigenvalues --- 0.02365 0.02483 0.02694 0.02782 0.02840 Eigenvalues --- 0.06208 0.06557 0.08116 0.09042 0.11089 Eigenvalues --- 0.11721 0.12211 0.12521 0.12881 0.13153 Eigenvalues --- 0.15287 0.18605 0.19075 0.19533 0.20267 Eigenvalues --- 0.20732 0.29361 0.31060 0.32344 0.33175 Eigenvalues --- 0.35126 0.35664 0.36052 0.36064 0.36250 Eigenvalues --- 0.36393 0.42005 0.42555 0.47490 0.47526 Eigenvalues --- 0.51510 1.27040 Angle between quadratic step and forces= 83.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028599 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88318 0.00000 0.00000 -0.00000 -0.00000 2.88317 R2 2.77119 -0.00000 0.00000 0.00000 0.00000 2.77120 R3 2.07253 -0.00000 0.00000 -0.00000 -0.00000 2.07253 R4 2.07780 0.00000 0.00000 0.00000 0.00000 2.07781 R5 2.64493 0.00000 0.00000 -0.00000 -0.00000 2.64493 R6 2.64234 -0.00000 0.00000 0.00000 0.00000 2.64235 R7 2.63571 -0.00000 0.00000 0.00000 0.00000 2.63571 R8 2.05590 0.00000 0.00000 -0.00000 -0.00000 2.05590 R9 2.63821 0.00000 0.00000 -0.00000 -0.00000 2.63821 R10 2.05344 -0.00000 0.00000 -0.00000 -0.00000 2.05344 R11 2.63672 -0.00000 0.00000 0.00000 0.00000 2.63672 R12 2.05316 0.00000 0.00000 0.00000 0.00000 2.05316 R13 2.63795 0.00000 0.00000 -0.00000 -0.00000 2.63794 R14 2.05330 -0.00000 0.00000 -0.00000 -0.00000 2.05330 R15 2.05331 -0.00000 0.00000 0.00000 0.00000 2.05331 R16 2.19314 -0.00000 0.00000 -0.00000 -0.00000 2.19314 A1 1.99652 0.00000 0.00000 -0.00001 -0.00001 1.99651 A2 1.92095 -0.00000 0.00000 0.00000 0.00000 1.92095 A3 1.92326 0.00000 0.00000 0.00000 0.00000 1.92327 A4 1.88774 0.00000 0.00000 0.00001 0.00001 1.88775 A5 1.87777 -0.00000 0.00000 -0.00000 -0.00000 1.87777 A6 1.85141 -0.00000 0.00000 0.00000 0.00000 1.85141 A7 2.07518 0.00000 0.00000 0.00002 0.00002 2.07520 A8 2.12743 -0.00000 0.00000 -0.00003 -0.00003 2.12740 A9 2.08004 -0.00000 0.00000 -0.00000 -0.00000 2.08004 A10 2.10354 0.00000 0.00000 -0.00000 -0.00000 2.10354 A11 2.08987 -0.00000 0.00000 -0.00000 -0.00000 2.08987 A12 2.08978 0.00000 0.00000 0.00000 0.00000 2.08978 A13 2.09572 0.00000 0.00000 0.00000 0.00000 2.09572 A14 2.08949 0.00000 0.00000 0.00000 0.00000 2.08949 A15 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A16 2.08786 -0.00000 0.00000 0.00000 0.00000 2.08786 A17 2.09734 -0.00000 0.00000 -0.00001 -0.00001 2.09734 A18 2.09797 0.00000 0.00000 0.00000 0.00000 2.09797 A19 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A20 2.09695 0.00000 0.00000 0.00001 0.00001 2.09695 A21 2.08654 -0.00000 0.00000 -0.00000 -0.00000 2.08654 A22 2.09950 0.00000 0.00000 0.00000 0.00000 2.09950 A23 2.09088 0.00000 0.00000 -0.00000 -0.00000 2.09088 A24 2.09274 -0.00000 0.00000 -0.00000 -0.00000 2.09274 A25 3.13460 0.00000 0.00000 -0.00001 -0.00001 3.13459 A26 3.15040 0.00000 0.00000 0.00001 0.00001 3.15041 D1 -2.69877 -0.00000 0.00000 0.00051 0.00051 -2.69826 D2 0.47834 0.00000 0.00000 0.00056 0.00056 0.47889 D3 -0.56946 -0.00000 0.00000 0.00051 0.00051 -0.56895 D4 2.60765 0.00000 0.00000 0.00056 0.00056 2.60821 D5 1.46640 -0.00000 0.00000 0.00052 0.00052 1.46692 D6 -1.63968 0.00000 0.00000 0.00057 0.00057 -1.63912 D7 -3.10126 0.00000 0.00000 0.00005 0.00005 -3.10121 D8 0.04144 0.00000 0.00000 0.00005 0.00005 0.04149 D9 0.00580 0.00000 0.00000 0.00001 0.00001 0.00581 D10 -3.13469 0.00000 0.00000 0.00001 0.00001 -3.13468 D11 3.10299 -0.00000 0.00000 -0.00005 -0.00005 3.10294 D12 -0.05074 -0.00000 0.00000 -0.00006 -0.00006 -0.05080 D13 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D14 3.12646 -0.00000 0.00000 -0.00002 -0.00002 3.12645 D15 -0.00422 -0.00000 0.00000 -0.00001 -0.00001 -0.00423 D16 -3.13874 0.00000 0.00000 0.00000 0.00000 -3.13874 D17 3.13627 -0.00000 0.00000 -0.00001 -0.00001 3.13626 D18 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D19 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D20 -3.13638 0.00000 0.00000 0.00001 0.00001 -3.13637 D21 3.13427 -0.00000 0.00000 -0.00001 -0.00001 3.13426 D22 -0.00189 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D23 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D24 -3.13517 -0.00000 0.00000 0.00000 0.00000 -3.13516 D25 3.13917 -0.00000 0.00000 -0.00000 -0.00000 3.13917 D26 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D27 -0.00140 0.00000 0.00000 -0.00000 -0.00000 -0.00140 D28 -3.13084 0.00000 0.00000 0.00002 0.00002 -3.13082 D29 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D30 0.00736 0.00000 0.00000 0.00001 0.00001 0.00737 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001221 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-2.295623D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5257 -DE/DX = 0.0 ! ! R2 R(1,13) 1.4665 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0995 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3996 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3983 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3948 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3961 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3953 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0865 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3959 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0866 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0866 -DE/DX = 0.0 ! ! R16 R(13,14) 1.1606 -DE/DX = 0.0 ! ! A1 A(2,1,13) 114.3923 -DE/DX = 0.0 ! ! A2 A(2,1,15) 110.0624 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.1949 -DE/DX = 0.0 ! ! A4 A(13,1,15) 108.1597 -DE/DX = 0.0 ! ! A5 A(13,1,16) 107.5884 -DE/DX = 0.0 ! ! A6 A(15,1,16) 106.0777 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8989 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.8927 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.1777 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5239 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.7406 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.7354 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.076 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.719 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.2037 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6257 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.169 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2046 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.3033 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1463 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.5502 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.2925 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.7988 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.905 -DE/DX = 0.0 ! ! A25 L(1,13,14,8,-1) 179.5991 -DE/DX = 0.0 ! ! A26 L(1,13,14,8,-2) 180.5047 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -154.628 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 27.4068 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -32.6277 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 149.4071 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 84.0183 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -93.9469 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -177.689 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 2.3742 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.3324 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) -179.6044 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 177.7883 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -2.9071 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) -0.1714 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) 179.1332 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.2419 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) -179.8367 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) 179.695 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) 0.1001 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.0126 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) -179.7013 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) 179.5803 -DE/DX = 0.0 ! ! D22 D(11,4,5,10) -0.1085 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.1728 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) -179.6317 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) 179.8614 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) 0.0569 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) -0.08 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -179.3839 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) 179.7256 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 0.4217 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.152222D+01 0.386910D+01 0.129059D+02 x 0.121991D+01 0.310070D+01 0.103428D+02 y -0.465042D+00 -0.118202D+01 -0.394279D+01 z 0.782759D+00 0.198957D+01 0.663650D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.784205D+02 0.116207D+02 0.129298D+02 aniso 0.645678D+02 0.956796D+01 0.106458D+02 xx 0.939378D+02 0.139201D+02 0.154883D+02 yx -0.328150D+00 -0.486268D-01 -0.541046D-01 yy 0.373892D+02 0.554051D+01 0.616464D+01 zx 0.978075D+01 0.144936D+01 0.161263D+01 zy -0.249811D+01 -0.370182D+00 -0.411883D+00 zz 0.103934D+03 0.154015D+02 0.171365D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05818871 -0.19383222 0.03269483 6 -2.32693822 0.80888570 1.50240544 6 -1.94946211 1.76799893 3.93823877 6 -3.99035493 2.61713783 5.37375116 6 -6.43353229 2.52454326 4.38255701 6 -6.81886300 1.57936932 1.95141674 6 -4.77714259 0.72360744 0.51690954 1 -5.08884667 0.00755875 -1.38209052 1 -8.71222699 1.51046985 1.15991349 1 -8.02431486 3.19374146 5.49479002 1 -3.66838573 3.36173278 7.26015680 1 -0.04885958 1.85368182 4.71739681 6 -0.35259810 -0.11356773 -2.72164582 7 -0.60144337 -0.06864467 -4.90016245 1 1.64309945 0.87934254 0.53201015 1 0.32759719 -2.16469794 0.56573030 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.152222D+01 0.386910D+01 0.129059D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.152222D+01 0.386910D+01 0.129059D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.784205D+02 0.116207D+02 0.129298D+02 aniso 0.645678D+02 0.956796D+01 0.106458D+02 xx 0.904385D+02 0.134016D+02 0.149113D+02 yx -0.900444D+01 -0.133432D+01 -0.148463D+01 yy 0.445127D+02 0.659610D+01 0.733915D+01 zx -0.551575D+01 -0.817350D+00 -0.909424D+00 zy 0.197863D+02 0.293203D+01 0.326233D+01 zz 0.100310D+03 0.148644D+02 0.165389D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C8H7N1\ANZOVINO\09-Jan-2024\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C8H7N Knoevenagel reactant 2\\0,1\C,-0.0204510831,-0.1065137087,0.0 022377289\C,-0.0027362868,-0.0403210951,1.526410459\C,1.2273517112,0.0 74445027,2.1842094367\C,1.2868582534,0.0894007027,3.5776177653\C,0.114 0744489,-0.0053777626,4.3290411861\C,-1.1152241785,-0.1146529398,3.678 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SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 4 minutes 51.7 seconds. Elapsed time: 0 days 0 hours 4 minutes 52.3 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 11:45:02 2024.