Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86230/Gau-16921.inp" -scrdir="/home/scan-user-1/run/86230/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16922. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 24-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6338204.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-311g(d,p) geom=connectivity int=ultrafine scf=conv er=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.12418 -1.13254 0.00001 C 1.27757 -1.13254 0.00001 C 1.70157 0.23826 0.00001 C 0.54451 1.02971 -0.0001 N -0.56391 0.18797 0. H -1.50424 0.47867 -0.00022 H -0.82577 -1.96577 0.00011 H 1.92194 -2.00524 0.00003 H 2.72613 0.59475 -0.00002 H 0.43559 2.11348 -0.00024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4018 estimate D2E/DX2 ! ! R2 R(1,5) 1.3918 estimate D2E/DX2 ! ! R3 R(1,7) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4349 estimate D2E/DX2 ! ! R5 R(2,8) 1.0848 estimate D2E/DX2 ! ! R6 R(3,4) 1.4018 estimate D2E/DX2 ! ! R7 R(3,9) 1.0848 estimate D2E/DX2 ! ! R8 R(4,5) 1.3918 estimate D2E/DX2 ! ! R9 R(4,10) 1.0892 estimate D2E/DX2 ! ! R10 R(5,6) 0.9842 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.4177 estimate D2E/DX2 ! ! A2 A(2,1,7) 130.0976 estimate D2E/DX2 ! ! A3 A(5,1,7) 121.4847 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.1873 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.4408 estimate D2E/DX2 ! ! A6 A(3,2,8) 126.372 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.1858 estimate D2E/DX2 ! ! A8 A(2,3,9) 126.3724 estimate D2E/DX2 ! ! A9 A(4,3,9) 126.4419 estimate D2E/DX2 ! ! A10 A(3,4,5) 108.4137 estimate D2E/DX2 ! ! A11 A(3,4,10) 130.1121 estimate D2E/DX2 ! ! A12 A(5,4,10) 121.4742 estimate D2E/DX2 ! ! A13 A(1,5,4) 108.7956 estimate D2E/DX2 ! ! A14 A(1,5,6) 125.5966 estimate D2E/DX2 ! ! A15 A(4,5,6) 125.6078 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0004 estimate D2E/DX2 ! ! D2 D(5,1,2,8) 179.9987 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9933 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0051 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0039 estimate D2E/DX2 ! ! D6 D(2,1,5,6) 179.9846 estimate D2E/DX2 ! ! D7 D(7,1,5,4) 179.9982 estimate D2E/DX2 ! ! D8 D(7,1,5,6) -0.0211 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0044 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.9984 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.9972 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.0033 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0069 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.9922 estimate D2E/DX2 ! ! D15 D(9,3,4,5) -179.9992 estimate D2E/DX2 ! ! D16 D(9,3,4,10) 0.0017 estimate D2E/DX2 ! ! D17 D(3,4,5,1) -0.0067 estimate D2E/DX2 ! ! D18 D(3,4,5,6) -179.9874 estimate D2E/DX2 ! ! D19 D(10,4,5,1) 179.9924 estimate D2E/DX2 ! ! D20 D(10,4,5,6) 0.0117 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 55 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124183 -1.132538 0.000009 2 6 0 1.277567 -1.132538 0.000009 3 6 0 1.701565 0.238258 0.000009 4 6 0 0.544508 1.029711 -0.000095 5 7 0 -0.563910 0.187970 0.000000 6 1 0 -1.504238 0.478671 -0.000217 7 1 0 -0.825771 -1.965771 0.000107 8 1 0 1.921940 -2.005244 0.000034 9 1 0 2.726128 0.594750 -0.000016 10 1 0 0.435586 2.113483 -0.000242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401750 0.000000 3 C 2.283076 1.434871 0.000000 4 C 2.263287 2.283133 1.401848 0.000000 5 N 1.391798 2.266005 2.266033 1.391804 0.000000 6 H 2.121449 3.214721 3.214805 2.121557 0.984238 7 H 1.089267 2.262368 3.353382 3.294021 2.169602 8 H 2.224463 1.084819 2.254300 3.332907 3.315062 9 H 3.332836 2.254297 1.084811 2.224558 3.315090 10 H 3.293933 3.353444 2.262559 1.089232 2.169468 6 7 8 9 10 6 H 0.000000 7 H 2.536851 0.000000 8 H 4.231847 2.747995 0.000000 9 H 4.231958 4.378613 2.721523 0.000000 10 H 2.536834 4.269817 4.378717 2.748296 0.000000 Stoichiometry C4H5N Framework group C1[X(C4H5N)] Deg. of freedom 24 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 0.337609 -1.131839 -0.000030 2 6 0 -1.001285 -0.716790 -0.000030 3 6 0 -1.000387 0.718081 -0.000030 4 6 0 0.339130 1.131448 0.000074 5 7 0 1.148612 -0.000744 -0.000021 6 1 0 2.132849 -0.001503 0.000196 7 1 0 0.761023 -2.135444 -0.000128 8 1 0 -1.875166 -1.359569 -0.000055 9 1 0 -1.873453 1.361954 -0.000005 10 1 0 0.764065 2.134371 0.000221 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0234543 8.6984300 4.4289808 Standard basis: 6-311G(d,p) (5D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 158.9984171629 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 120 RedAO= T EigKep= 6.73D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+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=27424915. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -210.223302779 A.U. after 14 cycles NFock= 14 Conv=0.36D-09 -V/T= 2.0053 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.35524 -10.19093 -10.19091 -10.15478 -10.15438 Alpha occ. eigenvalues -- -0.96511 -0.76818 -0.71075 -0.59303 -0.55905 Alpha occ. eigenvalues -- -0.53830 -0.43212 -0.41963 -0.39812 -0.38675 Alpha occ. eigenvalues -- -0.37105 -0.24363 -0.20969 Alpha virt. eigenvalues -- 0.02914 0.03926 0.07344 0.08284 0.08783 Alpha virt. eigenvalues -- 0.10232 0.11464 0.21309 0.21552 0.25961 Alpha virt. eigenvalues -- 0.29755 0.30214 0.36386 0.40571 0.41263 Alpha virt. eigenvalues -- 0.41499 0.41740 0.45522 0.45633 0.48390 Alpha virt. eigenvalues -- 0.48402 0.55535 0.60396 0.60409 0.65813 Alpha virt. eigenvalues -- 0.66093 0.66340 0.66796 0.70816 0.73807 Alpha virt. eigenvalues -- 0.76966 0.79435 0.80976 0.92198 0.94477 Alpha virt. eigenvalues -- 0.96042 1.03756 1.09037 1.12225 1.13366 Alpha virt. eigenvalues -- 1.17256 1.17276 1.33091 1.45866 1.48251 Alpha virt. eigenvalues -- 1.53832 1.54411 1.54988 1.56982 1.60923 Alpha virt. eigenvalues -- 1.65032 1.65457 1.71097 1.76477 1.78634 Alpha virt. eigenvalues -- 1.81009 1.82302 1.87640 1.91562 1.93837 Alpha virt. eigenvalues -- 1.96878 1.98751 2.07061 2.12177 2.21782 Alpha virt. eigenvalues -- 2.27098 2.35365 2.40441 2.41307 2.49278 Alpha virt. eigenvalues -- 2.49297 2.52163 2.56926 2.59461 2.62621 Alpha virt. eigenvalues -- 2.62825 2.65208 2.69770 2.69872 2.73642 Alpha virt. eigenvalues -- 2.80888 2.84040 2.91008 2.97482 3.12875 Alpha virt. eigenvalues -- 3.24217 3.33783 3.38883 3.46435 3.50684 Alpha virt. eigenvalues -- 3.72485 3.75398 4.01791 4.06031 4.23540 Alpha virt. eigenvalues -- 4.93399 5.06639 23.64190 23.85660 24.04662 Alpha virt. eigenvalues -- 24.11989 35.57245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899157 0.558537 -0.099380 -0.154045 0.408049 -0.032970 2 C 0.558537 4.894813 0.532328 -0.099369 -0.066446 0.007075 3 C -0.099380 0.532328 4.894880 0.558510 -0.066452 0.007075 4 C -0.154045 -0.099369 0.558510 4.899171 0.408045 -0.032963 5 N 0.408049 -0.066446 -0.066452 0.408045 6.338812 0.375055 6 H -0.032970 0.007075 0.007075 -0.032963 0.375055 0.457459 7 H 0.408389 -0.035189 0.004938 0.006043 -0.033934 -0.003524 8 H -0.041071 0.419405 -0.042145 0.010282 0.003686 -0.000288 9 H 0.010283 -0.042145 0.419400 -0.041066 0.003685 -0.000288 10 H 0.006043 0.004936 -0.035183 0.408398 -0.033940 -0.003524 7 8 9 10 1 C 0.408389 -0.041071 0.010283 0.006043 2 C -0.035189 0.419405 -0.042145 0.004936 3 C 0.004938 -0.042145 0.419400 -0.035183 4 C 0.006043 0.010282 -0.041066 0.408398 5 N -0.033934 0.003686 0.003685 -0.033940 6 H -0.003524 -0.000288 -0.000288 -0.003524 7 H 0.553674 -0.001619 -0.000241 -0.000288 8 H -0.001619 0.566248 -0.004289 -0.000241 9 H -0.000241 -0.004289 0.566234 -0.001616 10 H -0.000288 -0.000241 -0.001616 0.553661 Mulliken charges: 1 1 C 0.037008 2 C -0.173945 3 C -0.173971 4 C 0.036995 5 N -0.336560 6 H 0.226893 7 H 0.101751 8 H 0.090033 9 H 0.090042 10 H 0.101754 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.138759 2 C -0.083912 3 C -0.083929 4 C 0.138749 5 N -0.109667 Electronic spatial extent (au): = 311.6601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8667 Y= -0.0014 Z= 0.0004 Tot= 1.8667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.4920 YY= -26.8396 ZZ= -33.9334 XY= -0.0020 XZ= 0.0009 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5963 YY= 1.2487 ZZ= -5.8451 XY= -0.0020 XZ= 0.0009 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.3813 YYY= -0.0066 ZZZ= 0.0003 XYY= 2.7515 XXY= -0.0046 XXZ= 0.0018 XZZ= 2.3825 YZZ= -0.0019 YYZ= 0.0004 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -154.1405 YYYY= -179.2160 ZZZZ= -37.7593 XXXY= -0.0139 XXXZ= 0.0023 YYYX= -0.0040 YYYZ= -0.0001 ZZZX= -0.0018 ZZZY= -0.0038 XXYY= -57.0705 XXZZ= -41.8315 YYZZ= -44.5886 XXYZ= -0.0006 YYXZ= -0.0003 ZZXY= -0.0022 N-N= 1.589984171629D+02 E-N=-8.065298876895D+02 KE= 2.091060094826D+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 0.010981525 0.003129464 0.000004067 2 6 -0.018605378 0.010792421 0.000006226 3 6 -0.021504997 0.001647037 -0.000013639 4 6 0.007324554 -0.008854856 0.000008104 5 7 0.045990541 -0.014240260 -0.000005510 6 1 -0.019443541 0.006022638 -0.000002418 7 1 0.004169946 0.006639473 -0.000002939 8 1 -0.003914935 0.002632007 0.000001729 9 1 -0.004713955 0.000042337 0.000000290 10 1 -0.000283760 -0.007810261 0.000004090 ------------------------------------------------------------------- Cartesian Forces: Max 0.045990541 RMS 0.011675511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025447319 RMS 0.007640015 Search for a local minimum. Step number 1 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01772 0.01800 0.01826 0.01872 0.01925 Eigenvalues --- 0.01953 0.01979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.34897 Eigenvalues --- 0.34902 0.35418 0.35419 0.37637 0.40324 Eigenvalues --- 0.44225 0.45697 0.46621 0.50570 RFO step: Lambda=-6.01379129D-03 EMin= 1.77233676D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02030259 RMS(Int)= 0.00012407 Iteration 2 RMS(Cart)= 0.00014180 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64892 -0.02538 0.00000 -0.05511 -0.05511 2.59382 R2 2.63012 -0.01648 0.00000 -0.03498 -0.03498 2.59514 R3 2.05842 -0.00776 0.00000 -0.02187 -0.02187 2.03654 R4 2.71151 -0.00966 0.00000 -0.02310 -0.02310 2.68842 R5 2.05001 -0.00444 0.00000 -0.01233 -0.01233 2.03768 R6 2.64911 -0.02545 0.00000 -0.05529 -0.05529 2.59382 R7 2.05000 -0.00444 0.00000 -0.01232 -0.01232 2.03768 R8 2.63013 -0.01647 0.00000 -0.03497 -0.03497 2.59516 R9 2.05835 -0.00774 0.00000 -0.02181 -0.02181 2.03654 R10 1.85994 0.02035 0.00000 0.03978 0.03978 1.89972 A1 1.89225 -0.00424 0.00000 -0.01921 -0.01921 1.87304 A2 2.27063 0.00324 0.00000 0.01634 0.01634 2.28697 A3 2.12031 0.00100 0.00000 0.00287 0.00287 2.12318 A4 1.87077 0.00133 0.00000 0.00708 0.00708 1.87785 A5 2.20681 -0.00229 0.00000 -0.01333 -0.01333 2.19348 A6 2.20561 0.00096 0.00000 0.00625 0.00625 2.21186 A7 1.87074 0.00134 0.00000 0.00709 0.00709 1.87783 A8 2.20561 0.00096 0.00000 0.00627 0.00627 2.21188 A9 2.20683 -0.00230 0.00000 -0.01336 -0.01335 2.19347 A10 1.89218 -0.00422 0.00000 -0.01914 -0.01914 1.87304 A11 2.27088 0.00320 0.00000 0.01616 0.01616 2.28704 A12 2.12012 0.00101 0.00000 0.00298 0.00298 2.12310 A13 1.89884 0.00579 0.00000 0.02418 0.02418 1.92302 A14 2.19207 -0.00288 0.00000 -0.01203 -0.01203 2.18005 A15 2.19227 -0.00291 0.00000 -0.01215 -0.01215 2.18012 D1 0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00008 D2 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14154 D3 -3.14148 0.00000 0.00000 -0.00008 -0.00008 -3.14155 D4 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D5 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D6 3.14132 0.00000 0.00000 0.00008 0.00008 3.14141 D7 3.14156 0.00000 0.00000 -0.00005 -0.00005 3.14151 D8 -0.00037 0.00000 0.00000 0.00008 0.00008 -0.00029 D9 -0.00008 0.00000 0.00000 0.00018 0.00018 0.00010 D10 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D11 3.14154 0.00000 0.00000 0.00012 0.00012 -3.14152 D12 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D13 0.00012 -0.00001 0.00000 -0.00021 -0.00021 -0.00009 D14 -3.14146 0.00000 0.00000 -0.00014 -0.00014 3.14159 D15 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 D16 0.00003 0.00000 0.00000 0.00003 0.00003 0.00006 D17 -0.00012 0.00000 0.00000 0.00016 0.00016 0.00004 D18 -3.14137 0.00000 0.00000 0.00003 0.00003 -3.14134 D19 3.14146 0.00000 0.00000 0.00010 0.00010 3.14156 D20 0.00020 0.00000 0.00000 -0.00003 -0.00003 0.00018 Item Value Threshold Converged? Maximum Force 0.025447 0.000015 NO RMS Force 0.007640 0.000010 NO Maximum Displacement 0.066172 0.000060 NO RMS Displacement 0.020336 0.000040 NO Predicted change in Energy=-3.050817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110809 -1.130999 -0.000003 2 6 0 1.261745 -1.121242 0.000046 3 6 0 1.682089 0.237891 -0.000076 4 6 0 0.554675 1.020800 -0.000060 5 7 0 -0.528893 0.177101 -0.000050 6 1 0 -1.489310 0.474089 -0.000245 7 1 0 -0.812523 -1.948935 0.000086 8 1 0 1.896831 -1.992666 0.000132 9 1 0 2.698241 0.598648 -0.000109 10 1 0 0.437149 2.092064 -0.000122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372589 0.000000 3 C 2.255735 1.422649 0.000000 4 C 2.252356 2.255724 1.372592 0.000000 5 N 1.373288 2.211804 2.211817 1.373298 0.000000 6 H 2.115790 3.180154 3.180182 2.115837 1.005287 7 H 1.077692 2.233308 3.317423 3.269336 2.144872 8 H 2.184740 1.078292 2.240869 3.298842 3.254539 9 H 3.298855 2.240880 1.078291 2.184740 3.254550 10 H 3.269311 3.317422 2.233346 1.077691 2.144835 6 7 8 9 10 6 H 0.000000 7 H 2.515767 0.000000 8 H 4.189370 2.709707 0.000000 9 H 4.189403 4.337700 2.712410 0.000000 10 H 2.515768 4.229817 4.337705 2.709765 0.000000 Stoichiometry C4H5N Framework group C1[X(C4H5N)] Deg. of freedom 24 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 0.333945 -1.125143 -0.000029 2 6 0 -0.975734 -0.714359 -0.000078 3 6 0 -0.980169 0.708283 0.000044 4 6 0 0.326934 1.127203 0.000027 5 7 0 1.116346 0.003470 0.000018 6 1 0 2.121629 0.006562 0.000212 7 1 0 0.765737 -2.112552 -0.000118 8 1 0 -1.837927 -1.361922 -0.000164 9 1 0 -1.846368 1.350475 0.000077 10 1 0 0.752650 2.117245 0.000090 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1379898 9.0954637 4.5583386 Standard basis: 6-311G(d,p) (5D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.1507457716 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 120 RedAO= T EigKep= 5.80D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000003 0.000001 -0.001884 Ang= -0.22 deg. ExpMin= 1.03D-01 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=27424915. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -210.226016478 A.U. after 12 cycles NFock= 12 Conv=0.43D-09 -V/T= 2.0040 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 -0.000946182 0.001171393 0.000006032 2 6 0.003494836 -0.001698321 -0.000008360 3 6 0.003835354 -0.000567819 0.000011492 4 6 -0.001456665 -0.000433843 -0.000011860 5 7 -0.004351448 0.001342560 0.000000871 6 1 -0.000460810 0.000147127 0.000003561 7 1 -0.000408005 0.000409794 -0.000001879 8 1 0.000378078 -0.000289437 -0.000000920 9 1 0.000475929 0.000024596 0.000001901 10 1 -0.000561087 -0.000106050 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.004351448 RMS 0.001375915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004007785 RMS 0.001120180 Search for a local minimum. Step number 2 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.71D-03 DEPred=-3.05D-03 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D-01 3.6256D-01 Trust test= 8.89D-01 RLast= 1.21D-01 DXMaxT set to 3.63D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01770 0.01800 0.01824 0.01868 0.01924 Eigenvalues --- 0.01954 0.01979 0.15891 0.16000 0.16000 Eigenvalues --- 0.16000 0.16031 0.22000 0.23050 0.34709 Eigenvalues --- 0.34900 0.35419 0.35471 0.37582 0.40320 Eigenvalues --- 0.43718 0.46629 0.49739 0.50979 RFO step: Lambda=-7.80797218D-05 EMin= 1.76952885D-02 Quartic linear search produced a step of -0.09918. Iteration 1 RMS(Cart)= 0.00424067 RMS(Int)= 0.00000716 Iteration 2 RMS(Cart)= 0.00000845 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59382 0.00401 0.00547 0.00151 0.00698 2.60079 R2 2.59514 0.00074 0.00347 -0.00285 0.00062 2.59576 R3 2.03654 -0.00005 0.00217 -0.00274 -0.00057 2.03598 R4 2.68842 0.00050 0.00229 -0.00142 0.00088 2.68929 R5 2.03768 0.00046 0.00122 -0.00032 0.00091 2.03858 R6 2.59382 0.00401 0.00548 0.00149 0.00697 2.60079 R7 2.03768 0.00046 0.00122 -0.00031 0.00091 2.03858 R8 2.59516 0.00073 0.00347 -0.00286 0.00061 2.59576 R9 2.03654 -0.00004 0.00216 -0.00273 -0.00056 2.03598 R10 1.89972 0.00048 -0.00395 0.00554 0.00159 1.90131 A1 1.87304 0.00199 0.00190 0.00558 0.00749 1.88052 A2 2.28697 -0.00041 -0.00162 0.00138 -0.00024 2.28673 A3 2.12318 -0.00158 -0.00028 -0.00696 -0.00724 2.11593 A4 1.87785 -0.00097 -0.00070 -0.00263 -0.00333 1.87452 A5 2.19348 0.00062 0.00132 0.00083 0.00215 2.19563 A6 2.21186 0.00035 -0.00062 0.00180 0.00118 2.21304 A7 1.87783 -0.00096 -0.00070 -0.00261 -0.00331 1.87452 A8 2.21188 0.00034 -0.00062 0.00179 0.00117 2.21305 A9 2.19347 0.00062 0.00132 0.00082 0.00215 2.19562 A10 1.87304 0.00199 0.00190 0.00558 0.00748 1.88052 A11 2.28704 -0.00041 -0.00160 0.00132 -0.00028 2.28676 A12 2.12310 -0.00157 -0.00030 -0.00690 -0.00720 2.11590 A13 1.92302 -0.00205 -0.00240 -0.00592 -0.00832 1.91470 A14 2.18005 0.00103 0.00119 0.00299 0.00419 2.18423 A15 2.18012 0.00102 0.00121 0.00293 0.00414 2.18425 D1 -0.00008 0.00000 0.00001 0.00013 0.00014 0.00006 D2 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D3 -3.14155 0.00000 0.00001 0.00005 0.00006 -3.14150 D4 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D5 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D6 3.14141 0.00000 -0.00001 0.00003 0.00002 3.14143 D7 3.14151 0.00000 0.00000 0.00009 0.00009 -3.14158 D8 -0.00029 0.00000 -0.00001 0.00010 0.00009 -0.00020 D9 0.00010 -0.00001 -0.00002 -0.00022 -0.00024 -0.00014 D10 -3.14155 0.00000 0.00000 -0.00011 -0.00011 3.14152 D11 -3.14152 0.00000 -0.00001 -0.00011 -0.00012 3.14154 D12 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 D13 -0.00009 0.00001 0.00002 0.00023 0.00025 0.00016 D14 3.14159 0.00000 0.00001 0.00006 0.00007 -3.14153 D15 3.14157 0.00000 0.00000 0.00012 0.00012 -3.14150 D16 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D17 0.00004 0.00000 -0.00002 -0.00016 -0.00017 -0.00013 D18 -3.14134 0.00000 0.00000 -0.00017 -0.00017 -3.14152 D19 3.14156 0.00000 -0.00001 0.00000 -0.00001 3.14155 D20 0.00018 0.00000 0.00000 -0.00002 -0.00001 0.00016 Item Value Threshold Converged? Maximum Force 0.004008 0.000015 NO RMS Force 0.001120 0.000010 NO Maximum Displacement 0.010738 0.000060 NO RMS Displacement 0.004242 0.000040 NO Predicted change in Energy=-7.502822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110147 -1.128054 0.000019 2 6 0 1.266124 -1.122841 -0.000013 3 6 0 1.686589 0.236739 -0.000005 4 6 0 0.553541 1.017989 -0.000149 5 7 0 -0.533777 0.178604 -0.000031 6 1 0 -1.494992 0.475859 -0.000157 7 1 0 -0.814178 -1.943598 0.000103 8 1 0 1.900474 -1.995394 0.000038 9 1 0 2.702769 0.598854 0.000037 10 1 0 0.432791 2.088594 -0.000243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376281 0.000000 3 C 2.256306 1.423112 0.000000 4 C 2.246326 2.256308 1.376281 0.000000 5 N 1.373615 2.221126 2.221126 1.373618 0.000000 6 H 2.119041 3.190549 3.190554 2.119054 1.006129 7 H 1.077392 2.236359 3.317786 3.262155 2.140646 8 H 2.189720 1.078772 2.242357 3.300713 3.263716 9 H 3.300713 2.242360 1.078772 2.189716 3.263715 10 H 3.262147 3.317794 2.236375 1.077392 2.140634 6 7 8 9 10 6 H 0.000000 7 H 2.513420 0.000000 8 H 4.199558 2.715147 0.000000 9 H 4.199562 4.339698 2.715474 0.000000 10 H 2.513416 4.220605 4.339706 2.715166 0.000000 Stoichiometry C4H5N Framework group C1[X(C4H5N)] Deg. of freedom 24 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 0.330988 -1.123182 -0.000056 2 6 0 -0.982276 -0.711496 -0.000024 3 6 0 -0.982189 0.711616 -0.000032 4 6 0 0.331125 1.123144 0.000112 5 7 0 1.121833 -0.000069 -0.000006 6 1 0 2.127962 -0.000141 0.000120 7 1 0 0.762574 -2.110353 -0.000139 8 1 0 -1.846146 -1.357621 -0.000074 9 1 0 -1.845975 1.357853 -0.000074 10 1 0 0.762860 2.110251 0.000206 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1687744 9.0224502 4.5475119 Standard basis: 6-311G(d,p) (5D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.9732537598 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 120 RedAO= T EigKep= 5.87D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000002 0.000001 0.001585 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=27424915. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -210.226077992 A.U. after 10 cycles NFock= 10 Conv=0.23D-09 -V/T= 2.0041 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 -0.000131369 -0.000630421 -0.000001515 2 6 -0.000300696 -0.000139038 0.000013095 3 6 -0.000169775 0.000286929 -0.000015869 4 6 0.000241939 0.000593539 0.000015219 5 7 0.000245770 -0.000077203 -0.000009765 6 1 0.000474330 -0.000145472 0.000000457 7 1 -0.000212620 -0.000249580 -0.000001697 8 1 -0.000089171 -0.000082020 0.000001212 9 1 -0.000026767 0.000117564 -0.000002759 10 1 -0.000031641 0.000325704 0.000001623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630421 RMS 0.000231192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674028 RMS 0.000240121 Search for a local minimum. Step number 3 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.15D-05 DEPred=-7.50D-05 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 6.0975D-01 6.4218D-02 Trust test= 8.20D-01 RLast= 2.14D-02 DXMaxT set to 3.63D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01770 0.01800 0.01824 0.01869 0.01924 Eigenvalues --- 0.01955 0.01980 0.15562 0.16000 0.16000 Eigenvalues --- 0.16000 0.16100 0.22000 0.27468 0.34899 Eigenvalues --- 0.35006 0.35419 0.35491 0.37130 0.40288 Eigenvalues --- 0.44596 0.46626 0.49862 0.52253 RFO step: Lambda=-3.98560726D-06 EMin= 1.76987416D-02 Quartic linear search produced a step of -0.13946. Iteration 1 RMS(Cart)= 0.00096860 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60079 -0.00019 -0.00097 0.00098 0.00001 2.60080 R2 2.59576 0.00027 -0.00009 0.00070 0.00061 2.59637 R3 2.03598 0.00033 0.00008 0.00077 0.00085 2.03683 R4 2.68929 0.00067 -0.00012 0.00164 0.00151 2.69081 R5 2.03858 0.00001 -0.00013 0.00023 0.00010 2.03868 R6 2.60079 -0.00019 -0.00097 0.00098 0.00001 2.60080 R7 2.03858 0.00001 -0.00013 0.00023 0.00010 2.03868 R8 2.59576 0.00027 -0.00008 0.00069 0.00061 2.59637 R9 2.03598 0.00033 0.00008 0.00077 0.00085 2.03683 R10 1.90131 -0.00050 -0.00022 -0.00069 -0.00091 1.90040 A1 1.88052 -0.00049 -0.00104 -0.00055 -0.00160 1.87893 A2 2.28673 0.00024 0.00003 0.00081 0.00085 2.28758 A3 2.11593 0.00025 0.00101 -0.00026 0.00075 2.11668 A4 1.87452 0.00017 0.00046 0.00007 0.00053 1.87505 A5 2.19563 -0.00021 -0.00030 -0.00056 -0.00086 2.19477 A6 2.21304 0.00004 -0.00016 0.00049 0.00032 2.21336 A7 1.87452 0.00017 0.00046 0.00007 0.00053 1.87505 A8 2.21305 0.00004 -0.00016 0.00048 0.00032 2.21337 A9 2.19562 -0.00021 -0.00030 -0.00056 -0.00085 2.19477 A10 1.88052 -0.00049 -0.00104 -0.00055 -0.00160 1.87892 A11 2.28676 0.00024 0.00004 0.00079 0.00083 2.28759 A12 2.11590 0.00025 0.00100 -0.00024 0.00077 2.11667 A13 1.91470 0.00064 0.00116 0.00097 0.00213 1.91683 A14 2.18423 -0.00032 -0.00058 -0.00047 -0.00106 2.18318 A15 2.18425 -0.00032 -0.00058 -0.00049 -0.00107 2.18318 D1 0.00006 0.00000 -0.00002 -0.00017 -0.00019 -0.00013 D2 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D3 -3.14150 0.00000 -0.00001 -0.00015 -0.00015 3.14154 D4 0.00001 0.00000 0.00001 0.00002 0.00003 0.00003 D5 0.00004 0.00000 0.00000 -0.00003 -0.00004 0.00001 D6 3.14143 0.00000 0.00000 0.00008 0.00008 3.14151 D7 -3.14158 0.00000 -0.00001 -0.00006 -0.00007 3.14153 D8 -0.00020 0.00000 -0.00001 0.00006 0.00005 -0.00015 D9 -0.00014 0.00001 0.00003 0.00031 0.00035 0.00021 D10 3.14152 0.00000 0.00002 0.00012 0.00014 -3.14152 D11 3.14154 0.00000 0.00002 0.00015 0.00016 -3.14148 D12 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D13 0.00016 -0.00001 -0.00004 -0.00033 -0.00037 -0.00020 D14 -3.14153 0.00000 -0.00001 -0.00014 -0.00015 3.14151 D15 -3.14150 0.00000 -0.00002 -0.00015 -0.00016 3.14153 D16 0.00000 0.00000 0.00001 0.00005 0.00006 0.00005 D17 -0.00013 0.00001 0.00002 0.00023 0.00026 0.00013 D18 -3.14152 0.00000 0.00002 0.00012 0.00014 -3.14137 D19 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14157 D20 0.00016 0.00000 0.00000 -0.00005 -0.00005 0.00011 Item Value Threshold Converged? Maximum Force 0.000674 0.000015 NO RMS Force 0.000240 0.000010 NO Maximum Displacement 0.002788 0.000060 NO RMS Displacement 0.000969 0.000040 NO Predicted change in Energy=-3.635444D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110504 -1.129101 -0.000006 2 6 0 1.265769 -1.123149 0.000085 3 6 0 1.686468 0.237197 -0.000114 4 6 0 0.553831 1.019053 -0.000047 5 7 0 -0.532846 0.178313 -0.000081 6 1 0 -1.493600 0.475431 -0.000227 7 1 0 -0.815085 -1.944768 0.000037 8 1 0 1.899869 -1.995950 0.000193 9 1 0 2.702581 0.599657 -0.000167 10 1 0 0.432711 2.090069 -0.000076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376286 0.000000 3 C 2.257406 1.423914 0.000000 4 C 2.248535 2.257407 1.376286 0.000000 5 N 1.373938 2.220095 2.220095 1.373940 0.000000 6 H 2.118367 3.188977 3.188979 2.118372 1.005647 7 H 1.077843 2.237188 3.319448 3.264685 2.141759 8 H 2.189298 1.078825 2.243320 3.301826 3.262748 9 H 3.301826 2.243322 1.078825 2.189296 3.262747 10 H 3.264681 3.319451 2.237194 1.077843 2.141754 6 7 8 9 10 6 H 0.000000 7 H 2.513513 0.000000 8 H 4.198018 2.715436 0.000000 9 H 4.198019 4.341437 2.716896 0.000000 10 H 2.513510 4.223376 4.341440 2.715444 0.000000 Stoichiometry C4H5N Framework group C1[X(C4H5N)] Deg. of freedom 24 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 0.331146 -1.124275 -0.000030 2 6 0 -0.981918 -0.711931 -0.000121 3 6 0 -0.981880 0.711983 0.000078 4 6 0 0.331204 1.124259 0.000011 5 7 0 1.120942 -0.000030 0.000045 6 1 0 2.126589 -0.000060 0.000191 7 1 0 0.763255 -2.111710 -0.000073 8 1 0 -1.845598 -1.358398 -0.000229 9 1 0 -1.845525 1.358498 0.000131 10 1 0 0.763378 2.111666 0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1540053 9.0304392 4.5459012 Standard basis: 6-311G(d,p) (5D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.9455084559 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 120 RedAO= T EigKep= 5.87D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 -0.000018 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27424915. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -210.226081376 A.U. after 9 cycles NFock= 9 Conv=0.17D-09 -V/T= 2.0042 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 0.000132221 0.000031860 0.000007476 2 6 -0.000046490 0.000100578 -0.000018772 3 6 -0.000094903 -0.000055698 0.000024329 4 6 0.000088451 -0.000101865 -0.000021326 5 7 -0.000018358 0.000005563 0.000006415 6 1 0.000011638 -0.000003158 0.000003298 7 1 -0.000007403 0.000045602 0.000000055 8 1 -0.000018550 0.000001411 -0.000002148 9 1 -0.000015983 0.000009009 0.000003323 10 1 -0.000030624 -0.000033301 -0.000002650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132221 RMS 0.000047606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103250 RMS 0.000033796 Search for a local minimum. Step number 4 out of a maximum of 55 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= -3.38D-06 DEPred=-3.64D-06 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 4.75D-03 DXNew= 6.0975D-01 1.4246D-02 Trust test= 9.31D-01 RLast= 4.75D-03 DXMaxT set to 3.63D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01770 0.01800 0.01824 0.01875 0.01925 Eigenvalues --- 0.01955 0.01980 0.14814 0.16000 0.16000 Eigenvalues --- 0.16000 0.16107 0.22000 0.28448 0.34900 Eigenvalues --- 0.35189 0.35419 0.35491 0.38107 0.40299 Eigenvalues --- 0.46627 0.46940 0.49636 0.52713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.31796654D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93358 0.06642 Iteration 1 RMS(Cart)= 0.00020434 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60080 -0.00010 0.00000 -0.00019 -0.00019 2.60061 R2 2.59637 -0.00007 -0.00004 -0.00008 -0.00012 2.59625 R3 2.03683 -0.00003 -0.00006 0.00000 -0.00006 2.03677 R4 2.69081 -0.00010 -0.00010 -0.00010 -0.00020 2.69060 R5 2.03868 -0.00001 -0.00001 -0.00002 -0.00003 2.03865 R6 2.60080 -0.00010 0.00000 -0.00019 -0.00019 2.60061 R7 2.03868 -0.00001 -0.00001 -0.00002 -0.00003 2.03865 R8 2.59637 -0.00007 -0.00004 -0.00008 -0.00012 2.59625 R9 2.03683 -0.00003 -0.00006 0.00000 -0.00006 2.03677 R10 1.90040 -0.00001 0.00006 -0.00010 -0.00004 1.90036 A1 1.87893 0.00002 0.00011 -0.00003 0.00008 1.87900 A2 2.28758 0.00002 -0.00006 0.00024 0.00018 2.28776 A3 2.11668 -0.00005 -0.00005 -0.00021 -0.00026 2.11643 A4 1.87505 0.00000 -0.00004 0.00002 -0.00001 1.87504 A5 2.19477 -0.00001 0.00006 -0.00015 -0.00009 2.19468 A6 2.21336 0.00002 -0.00002 0.00013 0.00011 2.21347 A7 1.87505 0.00000 -0.00004 0.00002 -0.00001 1.87504 A8 2.21337 0.00002 -0.00002 0.00013 0.00010 2.21347 A9 2.19477 -0.00001 0.00006 -0.00015 -0.00009 2.19468 A10 1.87892 0.00002 0.00011 -0.00003 0.00008 1.87900 A11 2.28759 0.00002 -0.00006 0.00023 0.00017 2.28776 A12 2.11667 -0.00005 -0.00005 -0.00020 -0.00025 2.11642 A13 1.91683 -0.00004 -0.00014 0.00002 -0.00013 1.91670 A14 2.18318 0.00002 0.00007 -0.00001 0.00007 2.18324 A15 2.18318 0.00002 0.00007 -0.00001 0.00006 2.18324 D1 -0.00013 0.00001 0.00001 0.00032 0.00033 0.00020 D2 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14158 D3 3.14154 0.00000 0.00001 0.00020 0.00021 -3.14144 D4 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D5 0.00001 0.00000 0.00000 0.00002 0.00003 0.00003 D6 3.14151 0.00000 -0.00001 -0.00006 -0.00006 3.14144 D7 3.14153 0.00000 0.00000 0.00013 0.00013 -3.14152 D8 -0.00015 0.00000 0.00000 0.00005 0.00004 -0.00011 D9 0.00021 -0.00001 -0.00002 -0.00054 -0.00056 -0.00035 D10 -3.14152 0.00000 -0.00001 -0.00021 -0.00021 3.14145 D11 -3.14148 -0.00001 -0.00001 -0.00027 -0.00028 3.14142 D12 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D13 -0.00020 0.00001 0.00002 0.00055 0.00057 0.00037 D14 3.14151 0.00000 0.00001 0.00022 0.00023 -3.14144 D15 3.14153 0.00000 0.00001 0.00022 0.00023 -3.14143 D16 0.00005 0.00000 0.00000 -0.00011 -0.00011 -0.00006 D17 0.00013 -0.00001 -0.00002 -0.00037 -0.00038 -0.00026 D18 -3.14137 -0.00001 -0.00001 -0.00028 -0.00029 3.14152 D19 -3.14157 0.00000 0.00000 -0.00008 -0.00008 3.14153 D20 0.00011 0.00000 0.00000 0.00001 0.00001 0.00012 Item Value Threshold Converged? Maximum Force 0.000103 0.000015 NO RMS Force 0.000034 0.000010 NO Maximum Displacement 0.000610 0.000060 NO RMS Displacement 0.000204 0.000040 NO Predicted change in Energy=-7.773811D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110386 -1.129033 0.000046 2 6 0 1.265786 -1.123098 -0.000062 3 6 0 1.686452 0.237146 0.000068 4 6 0 0.553888 1.018928 -0.000213 5 7 0 -0.532791 0.178295 -0.000022 6 1 0 -1.493526 0.475409 -0.000093 7 1 0 -0.815101 -1.944540 0.000125 8 1 0 1.899786 -1.995952 -0.000056 9 1 0 2.702513 0.599708 0.000156 10 1 0 0.432573 2.089889 -0.000350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376185 0.000000 3 C 2.257227 1.423806 0.000000 4 C 2.248331 2.257227 1.376185 0.000000 5 N 1.373875 2.220023 2.220023 1.373876 0.000000 6 H 2.118327 3.188891 3.188892 2.118329 1.005628 7 H 1.077811 2.237155 3.319266 3.264395 2.141524 8 H 2.189141 1.078809 2.243265 3.301657 3.262634 9 H 3.301657 2.243266 1.078809 2.189140 3.262634 10 H 3.264393 3.319266 2.237157 1.077811 2.141523 6 7 8 9 10 6 H 0.000000 7 H 2.513247 0.000000 8 H 4.197879 2.715374 0.000000 9 H 4.197879 4.341291 2.716950 0.000000 10 H 2.513246 4.222950 4.341291 2.715376 0.000000 Stoichiometry C4H5N Framework group C1[X(C4H5N)] Deg. of freedom 24 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 0.331118 -1.124166 -0.000084 2 6 0 -0.981865 -0.711902 0.000025 3 6 0 -0.981864 0.711904 -0.000105 4 6 0 0.331119 1.124166 0.000176 5 7 0 1.120919 -0.000001 -0.000015 6 1 0 2.126547 -0.000003 0.000056 7 1 0 0.763429 -2.111476 -0.000163 8 1 0 -1.845448 -1.358473 0.000019 9 1 0 -1.845445 1.358477 -0.000193 10 1 0 0.763437 2.111474 0.000312 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1554959 9.0310730 4.5464295 Standard basis: 6-311G(d,p) (5D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.9544969947 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 120 RedAO= T EigKep= 5.87D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 -0.000013 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27424915. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -210.226081437 A.U. after 8 cycles NFock= 8 Conv=0.27D-09 -V/T= 2.0042 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 0.000016157 -0.000017450 -0.000010795 2 6 0.000005782 0.000015087 0.000032878 3 6 -0.000003526 -0.000015396 -0.000040579 4 6 0.000021920 0.000004919 0.000036129 5 7 -0.000018931 0.000006033 -0.000015996 6 1 -0.000002346 0.000000848 -0.000001764 7 1 -0.000004431 0.000008339 -0.000001865 8 1 -0.000004454 -0.000002515 0.000003760 9 1 -0.000002241 0.000004439 -0.000005920 10 1 -0.000007929 -0.000004304 0.000004153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040579 RMS 0.000014924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019997 RMS 0.000007132 Search for a local minimum. Step number 5 out of a maximum of 55 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= -6.09D-08 DEPred=-7.77D-08 R= 7.84D-01 Trust test= 7.84D-01 RLast= 1.32D-03 DXMaxT set to 3.63D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01776 0.01799 0.01827 0.01919 0.01951 Eigenvalues --- 0.01980 0.03159 0.12108 0.16000 0.16000 Eigenvalues --- 0.16000 0.16108 0.22000 0.27907 0.34899 Eigenvalues --- 0.35095 0.35419 0.35485 0.36068 0.40298 Eigenvalues --- 0.46297 0.46628 0.49651 0.50701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.11389163D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73662 0.23220 0.03119 Iteration 1 RMS(Cart)= 0.00018654 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60061 0.00000 0.00005 -0.00012 -0.00007 2.60055 R2 2.59625 0.00001 0.00001 -0.00004 -0.00003 2.59622 R3 2.03677 0.00000 -0.00001 -0.00001 -0.00002 2.03674 R4 2.69060 -0.00001 0.00001 -0.00008 -0.00007 2.69053 R5 2.03865 0.00000 0.00000 -0.00002 -0.00001 2.03864 R6 2.60061 0.00000 0.00005 -0.00012 -0.00007 2.60055 R7 2.03865 0.00000 0.00000 -0.00002 -0.00001 2.03864 R8 2.59625 0.00001 0.00001 -0.00004 -0.00003 2.59622 R9 2.03677 0.00000 -0.00001 -0.00001 -0.00002 2.03674 R10 1.90036 0.00000 0.00004 -0.00005 -0.00001 1.90035 A1 1.87900 0.00000 0.00003 0.00000 0.00003 1.87903 A2 2.28776 0.00001 -0.00007 0.00018 0.00011 2.28786 A3 2.11643 -0.00001 0.00004 -0.00018 -0.00013 2.11629 A4 1.87504 0.00000 -0.00001 0.00001 0.00000 1.87504 A5 2.19468 -0.00001 0.00005 -0.00011 -0.00006 2.19461 A6 2.21347 0.00000 -0.00004 0.00010 0.00006 2.21353 A7 1.87504 0.00000 -0.00001 0.00001 0.00000 1.87504 A8 2.21347 0.00000 -0.00004 0.00010 0.00006 2.21353 A9 2.19468 -0.00001 0.00005 -0.00011 -0.00006 2.19461 A10 1.87900 0.00000 0.00003 0.00000 0.00003 1.87903 A11 2.28776 0.00001 -0.00007 0.00017 0.00010 2.28786 A12 2.11642 -0.00001 0.00004 -0.00017 -0.00013 2.11630 A13 1.91670 -0.00001 -0.00003 -0.00002 -0.00005 1.91665 A14 2.18324 0.00000 0.00002 0.00001 0.00003 2.18327 A15 2.18324 0.00000 0.00002 0.00001 0.00002 2.18327 D1 0.00020 -0.00001 -0.00008 -0.00028 -0.00036 -0.00017 D2 -3.14158 0.00000 -0.00001 -0.00004 -0.00006 3.14155 D3 -3.14144 -0.00001 -0.00005 -0.00019 -0.00024 3.14150 D4 -0.00003 0.00000 0.00002 0.00005 0.00006 0.00003 D5 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D6 3.14144 0.00000 0.00001 0.00012 0.00013 3.14158 D7 -3.14152 0.00000 -0.00003 -0.00009 -0.00012 3.14154 D8 -0.00011 0.00000 -0.00001 0.00004 0.00003 -0.00008 D9 -0.00035 0.00002 0.00014 0.00047 0.00061 0.00025 D10 3.14145 0.00001 0.00005 0.00019 0.00024 -3.14150 D11 3.14142 0.00001 0.00007 0.00023 0.00030 -3.14146 D12 0.00004 0.00000 -0.00002 -0.00006 -0.00007 -0.00003 D13 0.00037 -0.00002 -0.00014 -0.00047 -0.00061 -0.00024 D14 -3.14144 -0.00001 -0.00006 -0.00020 -0.00026 3.14148 D15 -3.14143 -0.00001 -0.00006 -0.00019 -0.00025 3.14151 D16 -0.00006 0.00000 0.00003 0.00008 0.00011 0.00005 D17 -0.00026 0.00001 0.00009 0.00031 0.00040 0.00015 D18 3.14152 0.00001 0.00007 0.00018 0.00025 -3.14142 D19 3.14153 0.00000 0.00002 0.00007 0.00009 -3.14157 D20 0.00012 0.00000 0.00000 -0.00006 -0.00006 0.00006 Item Value Threshold Converged? Maximum Force 0.000020 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.000651 0.000060 NO RMS Displacement 0.000187 0.000040 NO Predicted change in Energy=-2.946549D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110333 -1.129018 -0.000016 2 6 0 1.265805 -1.123083 0.000104 3 6 0 1.686458 0.237124 -0.000126 4 6 0 0.553921 1.018885 -0.000045 5 7 0 -0.532767 0.178287 -0.000094 6 1 0 -1.493496 0.475400 -0.000199 7 1 0 -0.815127 -1.944440 0.000007 8 1 0 1.899746 -1.995972 0.000224 9 1 0 2.702491 0.599748 -0.000189 10 1 0 0.432497 2.089821 -0.000067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376150 0.000000 3 C 2.257167 1.423767 0.000000 4 C 2.248270 2.257167 1.376150 0.000000 5 N 1.373862 2.220005 2.220005 1.373862 0.000000 6 H 2.118324 3.188869 3.188869 2.118324 1.005623 7 H 1.077798 2.237165 3.319210 3.264290 2.141424 8 H 2.189070 1.078804 2.243259 3.301606 3.262594 9 H 3.301607 2.243259 1.078804 2.189070 3.262594 10 H 3.264290 3.319210 2.237164 1.077798 2.141425 6 7 8 9 10 6 H 0.000000 7 H 2.513128 0.000000 8 H 4.197830 2.715362 0.000000 9 H 4.197829 4.341259 2.717013 0.000000 10 H 2.513127 4.222775 4.341258 2.715362 0.000000 Stoichiometry C4H5N Framework group C1[X(C4H5N)] Deg. of freedom 24 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 0.331100 -1.124133 -0.000022 2 6 0 -0.981852 -0.711890 -0.000142 3 6 0 -0.981861 0.711877 0.000088 4 6 0 0.331086 1.124137 0.000007 5 7 0 1.120914 0.000007 0.000055 6 1 0 2.126537 0.000014 0.000161 7 1 0 0.763520 -2.111383 -0.000045 8 1 0 -1.845385 -1.358518 -0.000263 9 1 0 -1.845402 1.358495 0.000151 10 1 0 0.763493 2.111393 0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1559762 9.0312552 4.5465940 Standard basis: 6-311G(d,p) (5D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.9572926301 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 120 RedAO= T EigKep= 5.87D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27424915. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -210.226081442 A.U. after 7 cycles NFock= 7 Conv=0.98D-09 -V/T= 2.0041 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 -0.000030175 -0.000022862 0.000010289 2 6 0.000020110 -0.000019005 -0.000023845 3 6 0.000027452 0.000004261 0.000029019 4 6 -0.000012165 0.000035858 -0.000023897 5 7 -0.000009547 0.000003198 0.000006980 6 1 -0.000006313 0.000001888 0.000002495 7 1 -0.000000393 -0.000008339 0.000000967 8 1 0.000002950 -0.000002374 -0.000002897 9 1 0.000003748 0.000000266 0.000003949 10 1 0.000004332 0.000007110 -0.000003061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035858 RMS 0.000015159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030533 RMS 0.000010748 Search for a local minimum. Step number 6 out of a maximum of 55 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= -4.94D-09 DEPred=-2.95D-08 R= 1.68D-01 Trust test= 1.68D-01 RLast= 1.26D-03 DXMaxT set to 3.63D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.01776 0.01795 0.01827 0.01920 0.01951 Eigenvalues --- 0.01980 0.05395 0.11258 0.16000 0.16000 Eigenvalues --- 0.16000 0.16115 0.22000 0.28349 0.34598 Eigenvalues --- 0.34900 0.35419 0.35485 0.36186 0.40297 Eigenvalues --- 0.45797 0.46626 0.48580 0.55495 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.52448 0.39798 0.07892 -0.00138 Iteration 1 RMS(Cart)= 0.00008045 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60055 0.00003 0.00005 0.00001 0.00006 2.60060 R2 2.59622 0.00003 0.00002 0.00002 0.00005 2.59627 R3 2.03674 0.00001 0.00002 0.00000 0.00001 2.03676 R4 2.69053 0.00002 0.00005 0.00000 0.00005 2.69058 R5 2.03864 0.00000 0.00001 0.00000 0.00001 2.03865 R6 2.60055 0.00003 0.00005 0.00001 0.00006 2.60060 R7 2.03864 0.00000 0.00001 0.00000 0.00001 2.03865 R8 2.59622 0.00003 0.00002 0.00002 0.00005 2.59627 R9 2.03674 0.00001 0.00002 0.00000 0.00001 2.03676 R10 1.90035 0.00001 0.00001 0.00001 0.00001 1.90036 A1 1.87903 -0.00001 -0.00002 0.00000 -0.00002 1.87901 A2 2.28786 0.00000 -0.00006 0.00003 -0.00003 2.28783 A3 2.11629 0.00001 0.00008 -0.00003 0.00005 2.11635 A4 1.87504 0.00000 0.00000 0.00000 0.00001 1.87504 A5 2.19461 0.00000 0.00004 -0.00002 0.00001 2.19463 A6 2.21353 0.00000 -0.00004 0.00002 -0.00002 2.21352 A7 1.87504 0.00000 0.00000 0.00000 0.00001 1.87504 A8 2.21353 0.00000 -0.00004 0.00002 -0.00002 2.21352 A9 2.19461 0.00000 0.00003 -0.00002 0.00001 2.19463 A10 1.87903 -0.00001 -0.00002 0.00000 -0.00002 1.87901 A11 2.28786 0.00000 -0.00006 0.00003 -0.00003 2.28783 A12 2.11630 0.00001 0.00008 -0.00003 0.00005 2.11635 A13 1.91665 0.00001 0.00004 -0.00001 0.00003 1.91668 A14 2.18327 0.00000 -0.00002 0.00001 -0.00001 2.18325 A15 2.18327 0.00000 -0.00002 0.00000 -0.00001 2.18325 D1 -0.00017 0.00001 0.00015 0.00002 0.00017 0.00001 D2 3.14155 0.00000 0.00002 0.00002 0.00004 3.14159 D3 3.14150 0.00001 0.00010 0.00000 0.00010 -3.14158 D4 0.00003 0.00000 -0.00003 -0.00001 -0.00003 0.00000 D5 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 D6 3.14158 0.00000 -0.00006 0.00001 -0.00005 3.14153 D7 3.14154 0.00000 0.00005 -0.00001 0.00004 3.14159 D8 -0.00008 0.00000 -0.00002 0.00003 0.00001 -0.00007 D9 0.00025 -0.00001 -0.00025 -0.00001 -0.00026 0.00000 D10 -3.14150 -0.00001 -0.00010 -0.00001 -0.00010 3.14158 D11 -3.14146 -0.00001 -0.00012 -0.00001 -0.00013 -3.14159 D12 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 D13 -0.00024 0.00001 0.00025 0.00000 0.00025 0.00000 D14 3.14148 0.00001 0.00010 0.00000 0.00011 3.14159 D15 3.14151 0.00001 0.00010 -0.00001 0.00009 -3.14159 D16 0.00005 0.00000 -0.00004 0.00000 -0.00005 0.00000 D17 0.00015 -0.00001 -0.00016 0.00002 -0.00014 0.00000 D18 -3.14142 -0.00001 -0.00010 -0.00002 -0.00011 -3.14153 D19 -3.14157 0.00000 -0.00004 0.00001 -0.00002 -3.14159 D20 0.00006 0.00000 0.00003 -0.00002 0.00001 0.00007 Item Value Threshold Converged? Maximum Force 0.000031 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000271 0.000060 NO RMS Displacement 0.000080 0.000040 NO Predicted change in Energy=-1.172712D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110361 -1.129040 0.000016 2 6 0 1.265807 -1.123098 0.000033 3 6 0 1.686469 0.237135 -0.000045 4 6 0 0.553911 1.018919 -0.000112 5 7 0 -0.532785 0.178293 -0.000075 6 1 0 -1.493521 0.475407 -0.000160 7 1 0 -0.815129 -1.944495 0.000064 8 1 0 1.899767 -1.995979 0.000102 9 1 0 2.702512 0.599741 -0.000046 10 1 0 0.432526 2.089868 -0.000180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376181 0.000000 3 C 2.257218 1.423794 0.000000 4 C 2.248330 2.257218 1.376181 0.000000 5 N 1.373886 2.220034 2.220034 1.373886 0.000000 6 H 2.118345 3.188904 3.188904 2.118345 1.005629 7 H 1.077806 2.237184 3.319263 3.264368 2.141483 8 H 2.189108 1.078808 2.243278 3.301657 3.262632 9 H 3.301657 2.243278 1.078808 2.189108 3.262632 10 H 3.264368 3.319263 2.237184 1.077806 2.141482 6 7 8 9 10 6 H 0.000000 7 H 2.513194 0.000000 8 H 4.197875 2.715384 0.000000 9 H 4.197875 4.341306 2.717014 0.000000 10 H 2.513194 4.222882 4.341307 2.715384 0.000000 Stoichiometry C4H5N Framework group C1[X(C4H5N)] Deg. of freedom 24 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 0.331105 -1.124165 -0.000055 2 6 0 -0.981871 -0.711896 -0.000071 3 6 0 -0.981869 0.711898 0.000006 4 6 0 0.331108 1.124165 0.000073 5 7 0 1.120926 -0.000002 0.000037 6 1 0 2.126556 -0.000003 0.000122 7 1 0 0.763482 -2.111442 -0.000103 8 1 0 -1.845425 -1.358505 -0.000141 9 1 0 -1.845421 1.358510 0.000007 10 1 0 0.763489 2.111440 0.000141 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1555565 9.0310184 4.5464305 Standard basis: 6-311G(d,p) (5D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 200 primitive gaussians, 125 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.9545047079 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 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= 120 RedAO= T EigKep= 5.87D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=27424915. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -210.226081453 A.U. after 7 cycles NFock= 7 Conv=0.68D-09 -V/T= 2.0042 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 -0.000000234 -0.000002781 -0.000001113 2 6 0.000001473 0.000001843 0.000001037 3 6 0.000000236 -0.000002291 0.000000067 4 6 0.000001164 0.000002311 -0.000000603 5 7 -0.000001371 0.000000530 0.000000160 6 1 -0.000000856 0.000000258 0.000001000 7 1 -0.000000277 -0.000000026 -0.000000401 8 1 -0.000000157 -0.000000534 0.000000126 9 1 0.000000174 0.000000503 -0.000000038 10 1 -0.000000153 0.000000186 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002781 RMS 0.000001049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002100 RMS 0.000000620 Search for a local minimum. Step number 7 out of a maximum of 55 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= -1.18D-08 DEPred=-1.17D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.31D-04 DXMaxT set to 3.63D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.01776 0.01785 0.01835 0.01935 0.01951 Eigenvalues --- 0.01980 0.05550 0.11471 0.16000 0.16000 Eigenvalues --- 0.16000 0.16099 0.22000 0.28305 0.34900 Eigenvalues --- 0.35123 0.35419 0.35487 0.36211 0.40298 Eigenvalues --- 0.46625 0.47122 0.51270 0.53938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01876 -0.01294 -0.00685 0.00144 -0.00041 Iteration 1 RMS(Cart)= 0.00001282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60060 0.00000 0.00000 0.00000 0.00000 2.60061 R2 2.59627 0.00000 0.00000 0.00000 0.00001 2.59627 R3 2.03676 0.00000 0.00000 0.00000 0.00000 2.03676 R4 2.69058 0.00000 0.00000 0.00000 0.00000 2.69058 R5 2.03865 0.00000 0.00000 0.00000 0.00000 2.03865 R6 2.60060 0.00000 0.00000 0.00000 0.00000 2.60061 R7 2.03865 0.00000 0.00000 0.00000 0.00000 2.03865 R8 2.59627 0.00000 0.00000 0.00000 0.00001 2.59627 R9 2.03676 0.00000 0.00000 0.00000 0.00000 2.03676 R10 1.90036 0.00000 0.00000 0.00000 0.00000 1.90037 A1 1.87901 0.00000 0.00000 0.00000 0.00000 1.87901 A2 2.28783 0.00000 0.00000 0.00000 0.00000 2.28783 A3 2.11635 0.00000 0.00000 0.00000 0.00000 2.11634 A4 1.87504 0.00000 0.00000 0.00000 0.00000 1.87504 A5 2.19463 0.00000 0.00000 0.00000 0.00000 2.19462 A6 2.21352 0.00000 0.00000 0.00000 0.00000 2.21352 A7 1.87504 0.00000 0.00000 0.00000 0.00000 1.87504 A8 2.21352 0.00000 0.00000 0.00000 0.00000 2.21352 A9 2.19463 0.00000 0.00000 0.00000 0.00000 2.19462 A10 1.87901 0.00000 0.00000 0.00000 0.00000 1.87901 A11 2.28783 0.00000 0.00000 0.00000 0.00000 2.28783 A12 2.11635 0.00000 0.00000 0.00000 0.00000 2.11634 A13 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A14 2.18325 0.00000 0.00000 0.00000 0.00000 2.18325 A15 2.18325 0.00000 0.00000 0.00000 0.00000 2.18325 D1 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D2 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D3 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00004 0.00004 0.00003 D6 3.14153 0.00000 0.00000 0.00003 0.00003 3.14156 D7 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D8 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D9 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D10 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14157 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D18 -3.14153 0.00000 0.00000 -0.00003 -0.00003 -3.14156 D19 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D20 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000053 0.000060 YES RMS Displacement 0.000013 0.000040 YES Predicted change in Energy=-8.775769D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3762 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3739 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0778 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4238 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0788 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3762 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0788 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3739 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0778 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0056 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.6592 -DE/DX = 0.0 ! ! A2 A(2,1,7) 131.0831 -DE/DX = 0.0 ! ! A3 A(5,1,7) 121.2577 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.432 -DE/DX = 0.0 ! ! A5 A(1,2,8) 125.7429 -DE/DX = 0.0 ! ! A6 A(3,2,8) 126.8251 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.432 -DE/DX = 0.0 ! ! A8 A(2,3,9) 126.8251 -DE/DX = 0.0 ! ! A9 A(4,3,9) 125.7429 -DE/DX = 0.0 ! ! A10 A(3,4,5) 107.6592 -DE/DX = 0.0 ! ! A11 A(3,4,10) 131.0831 -DE/DX = 0.0 ! ! A12 A(5,4,10) 121.2576 -DE/DX = 0.0 ! ! A13 A(1,5,4) 109.8175 -DE/DX = 0.0 ! ! A14 A(1,5,6) 125.0913 -DE/DX = 0.0 ! ! A15 A(4,5,6) 125.0912 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0003 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 179.9997 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0005 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.0002 -DE/DX = 0.0 ! ! D6 D(2,1,5,6) 179.9963 -DE/DX = 0.0 ! ! D7 D(7,1,5,4) -180.0004 -DE/DX = 0.0 ! ! D8 D(7,1,5,6) -0.0039 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0003 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -180.0006 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.9997 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 179.9999 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -179.9996 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0002 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0001 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) -179.9964 -DE/DX = 0.0 ! ! D19 D(10,4,5,1) 180.0002 -DE/DX = 0.0 ! ! D20 D(10,4,5,6) 0.0037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110361 -1.129040 0.000016 2 6 0 1.265807 -1.123098 0.000033 3 6 0 1.686469 0.237135 -0.000045 4 6 0 0.553911 1.018919 -0.000112 5 7 0 -0.532785 0.178293 -0.000075 6 1 0 -1.493521 0.475407 -0.000160 7 1 0 -0.815129 -1.944495 0.000064 8 1 0 1.899767 -1.995979 0.000102 9 1 0 2.702512 0.599741 -0.000046 10 1 0 0.432526 2.089868 -0.000180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376181 0.000000 3 C 2.257218 1.423794 0.000000 4 C 2.248330 2.257218 1.376181 0.000000 5 N 1.373886 2.220034 2.220034 1.373886 0.000000 6 H 2.118345 3.188904 3.188904 2.118345 1.005629 7 H 1.077806 2.237184 3.319263 3.264368 2.141483 8 H 2.189108 1.078808 2.243278 3.301657 3.262632 9 H 3.301657 2.243278 1.078808 2.189108 3.262632 10 H 3.264368 3.319263 2.237184 1.077806 2.141482 6 7 8 9 10 6 H 0.000000 7 H 2.513194 0.000000 8 H 4.197875 2.715384 0.000000 9 H 4.197875 4.341306 2.717014 0.000000 10 H 2.513194 4.222882 4.341307 2.715384 0.000000 Stoichiometry C4H5N Framework group C1[X(C4H5N)] Deg. of freedom 24 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 0.331105 -1.124165 -0.000055 2 6 0 -0.981871 -0.711896 -0.000071 3 6 0 -0.981869 0.711898 0.000006 4 6 0 0.331108 1.124165 0.000073 5 7 0 1.120926 -0.000002 0.000037 6 1 0 2.126556 -0.000003 0.000122 7 1 0 0.763482 -2.111442 -0.000103 8 1 0 -1.845425 -1.358505 -0.000141 9 1 0 -1.845421 1.358510 0.000007 10 1 0 0.763489 2.111440 0.000141 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1555565 9.0310184 4.5464305 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.35312 -10.18428 -10.18426 -10.14802 -10.14759 Alpha occ. eigenvalues -- -0.97320 -0.76966 -0.71791 -0.58823 -0.56280 Alpha occ. eigenvalues -- -0.54296 -0.42889 -0.42245 -0.40408 -0.38791 Alpha occ. eigenvalues -- -0.37365 -0.24280 -0.21241 Alpha virt. eigenvalues -- 0.03654 0.03674 0.08015 0.08417 0.08861 Alpha virt. eigenvalues -- 0.10594 0.11692 0.22107 0.22137 0.25754 Alpha virt. eigenvalues -- 0.30003 0.30969 0.37250 0.41153 0.41185 Alpha virt. eigenvalues -- 0.41725 0.41843 0.45411 0.47083 0.48384 Alpha virt. eigenvalues -- 0.48421 0.55887 0.60563 0.60588 0.66044 Alpha virt. eigenvalues -- 0.66667 0.66969 0.67115 0.71338 0.74929 Alpha virt. eigenvalues -- 0.78314 0.80437 0.82148 0.93114 0.95546 Alpha virt. eigenvalues -- 0.96026 1.04337 1.09420 1.13089 1.13309 Alpha virt. eigenvalues -- 1.17626 1.18343 1.32174 1.46362 1.49177 Alpha virt. eigenvalues -- 1.54425 1.55686 1.55896 1.57772 1.61876 Alpha virt. eigenvalues -- 1.66811 1.67078 1.71184 1.77146 1.80057 Alpha virt. eigenvalues -- 1.82294 1.82607 1.88543 1.92418 1.95187 Alpha virt. eigenvalues -- 1.98351 1.99742 2.08386 2.13441 2.23430 Alpha virt. eigenvalues -- 2.29220 2.37541 2.42593 2.43828 2.49597 Alpha virt. eigenvalues -- 2.51278 2.54389 2.58719 2.61496 2.63076 Alpha virt. eigenvalues -- 2.65726 2.67240 2.70125 2.70644 2.74550 Alpha virt. eigenvalues -- 2.82622 2.85110 2.92988 2.99332 3.16641 Alpha virt. eigenvalues -- 3.28734 3.39429 3.41981 3.47995 3.53196 Alpha virt. eigenvalues -- 3.75790 3.76379 4.02515 4.07767 4.25596 Alpha virt. eigenvalues -- 4.90575 5.11363 23.65472 23.89256 24.13970 Alpha virt. eigenvalues -- 24.20519 35.57740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888510 0.561454 -0.103136 -0.154112 0.413456 -0.034707 2 C 0.561454 4.891068 0.541654 -0.103136 -0.073155 0.007865 3 C -0.103136 0.541654 4.891068 0.561454 -0.073155 0.007865 4 C -0.154112 -0.103136 0.561454 4.888510 0.413456 -0.034707 5 N 0.413456 -0.073155 -0.073155 0.413456 6.336933 0.371137 6 H -0.034707 0.007865 0.007865 -0.034707 0.371137 0.468698 7 H 0.411906 -0.035233 0.005163 0.006177 -0.034749 -0.003919 8 H -0.043209 0.422331 -0.043163 0.011098 0.004074 -0.000337 9 H 0.011098 -0.043163 0.422331 -0.043209 0.004074 -0.000337 10 H 0.006177 0.005163 -0.035233 0.411906 -0.034749 -0.003919 7 8 9 10 1 C 0.411906 -0.043209 0.011098 0.006177 2 C -0.035233 0.422331 -0.043163 0.005163 3 C 0.005163 -0.043163 0.422331 -0.035233 4 C 0.006177 0.011098 -0.043209 0.411906 5 N -0.034749 0.004074 0.004074 -0.034749 6 H -0.003919 -0.000337 -0.000337 -0.003919 7 H 0.554429 -0.001966 -0.000238 -0.000299 8 H -0.001966 0.569861 -0.004492 -0.000238 9 H -0.000238 -0.004492 0.569861 -0.001966 10 H -0.000299 -0.000238 -0.001966 0.554429 Mulliken charges: 1 1 C 0.042562 2 C -0.174849 3 C -0.174849 4 C 0.042562 5 N -0.327322 6 H 0.222360 7 H 0.098728 8 H 0.086041 9 H 0.086041 10 H 0.098728 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.141290 2 C -0.088809 3 C -0.088808 4 C 0.141289 5 N -0.104962 Electronic spatial extent (au): = 305.5006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9413 Y= 0.0000 Z= 0.0001 Tot= 1.9413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6334 YY= -26.8030 ZZ= -33.6962 XY= 0.0000 XZ= 0.0005 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4108 YY= 1.2412 ZZ= -5.6521 XY= 0.0000 XZ= 0.0005 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.5991 YYY= 0.0000 ZZZ= 0.0003 XYY= 2.7766 XXY= 0.0000 XXZ= 0.0007 XZZ= 2.3378 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -150.4742 YYYY= -176.7291 ZZZZ= -37.2681 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= -0.0025 ZZZX= -0.0029 ZZZY= -0.0053 XXYY= -55.9331 XXZZ= -40.6886 YYZZ= -43.7362 XXYZ= -0.0009 YYXZ= -0.0005 ZZXY= 0.0000 N-N= 1.609545047079D+02 E-N=-8.106607035593D+02 KE= 2.093569203024D+02 1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\6-311G(d,p)\C4H5N1\SCAN-USER-1\24-Jan -2014\0\\# opt=tight b3lyp/6-311g(d,p) geom=connectivity int=ultrafine scf=conver=9\\Title Card Required\\0,1\C,-0.1103609298,-1.1290401976, 0.0000163507\C,1.2658068928,-1.123097559,0.0000327942\C,1.6864686494,0 .2371348838,-0.0000446458\C,0.5539112126,1.018919201,-0.0001120556\N,- 0.5327853894,0.1782927118,-0.000075204\H,-1.4935213413,0.4754073381,-0 .000160283\H,-0.815129438,-1.9444953774,0.0000639371\H,1.8997665312,-1 .995979274,0.0001023964\H,2.7025118879,0.5997414107,-0.0000455632\H,0. 4325262248,2.0898680626,-0.0001797268\\Version=ES64L-G09RevD.01\State= 1-A\HF=-210.2260815\RMSD=6.759e-10\RMSF=1.049e-06\Dipole=-0.7296848,0. 2256603,-0.0000493\Quadrupole=3.073637,1.1285244,-4.2021615,-0.6651563 ,0.0003002,-0.0003999\PG=C01 [X(C4H5N1)]\\@ SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 9 minutes 31.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 15:24:11 2014.