Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556647/Gau-11744.inp" -scrdir="/scratch/webmo-13362/556647/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11745. 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 2-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #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; ---------------------------------------- C3H5N2(+1) protonated imidazole isomer 2 ---------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 2 B8 1 A7 5 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.4245 B2 1.39536 B3 1.39536 B4 1.4245 B5 1.09 B6 1.07 B7 1.08676 B8 1.07 B9 1.09 A1 108.82377 A2 109.518 A3 108.82377 A4 120. A5 131.17623 A6 125.241 A7 120. A8 120. D1 0. D2 0. D3 180. D4 180. D5 180. D6 180. D7 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,5) 1.4741 estimate D2E/DX2 ! ! R3 R(1,10) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.3954 estimate D2E/DX2 ! ! R5 R(2,9) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,8) 1.0868 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,7) 1.07 estimate D2E/DX2 ! ! R10 R(5,6) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,5) 106.4172 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,10) 133.5828 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.8238 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,9) 131.1762 estimate D2E/DX2 ! ! A7 A(2,3,4) 109.518 estimate D2E/DX2 ! ! A8 A(2,3,8) 125.241 estimate D2E/DX2 ! ! A9 A(4,3,8) 125.241 estimate D2E/DX2 ! ! A10 A(3,4,5) 108.8238 estimate D2E/DX2 ! ! A11 A(3,4,7) 131.1762 estimate D2E/DX2 ! ! A12 A(5,4,7) 120.0 estimate D2E/DX2 ! ! A13 A(1,5,4) 106.4172 estimate D2E/DX2 ! ! A14 A(1,5,6) 133.5828 estimate D2E/DX2 ! ! A15 A(4,5,6) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(10,1,2,9) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D7 D(10,1,5,4) 180.0 estimate D2E/DX2 ! ! D8 D(10,1,5,6) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(9,2,3,8) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,7) 180.0 estimate D2E/DX2 ! ! D15 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(8,3,4,7) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D19 D(7,4,5,1) 180.0 estimate D2E/DX2 ! ! D20 D(7,4,5,6) 0.0 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= 55 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.424500 3 6 0 1.320734 0.000000 1.874726 4 7 0 2.186350 0.000000 0.780308 5 6 0 1.413967 0.000000 -0.416615 6 1 0 1.911620 0.000000 -1.386378 7 1 0 3.255041 0.000000 0.727396 8 1 0 1.627886 0.000000 2.917180 9 1 0 -0.926647 0.000000 1.959500 10 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.424500 0.000000 3 C 2.293237 1.395365 0.000000 4 N 2.321423 2.279278 1.395365 0.000000 5 C 1.474066 2.321423 2.293237 1.424500 0.000000 6 H 2.361427 3.399313 3.314204 2.184034 1.090000 7 H 3.335325 3.328850 2.248980 1.070000 2.167560 8 H 3.340651 2.208643 1.086762 2.208643 3.340651 9 H 2.167560 1.070000 2.248980 3.328850 3.335325 10 H 1.090000 2.184034 3.314204 3.399313 2.361427 6 7 8 9 10 6 H 0.000000 7 H 2.504560 0.000000 8 H 4.312902 2.728148 0.000000 9 H 4.387558 4.359426 2.728148 0.000000 10 H 2.976962 4.387558 4.312902 2.504560 0.000000 Stoichiometry C3H5N2(1+) Framework group C2V[C2(CH),SGV(C2H4N2)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.737033 -1.001998 2 7 0 0.000000 1.139639 0.364423 3 6 0 0.000000 -0.000000 1.169572 4 7 0 -0.000000 -1.139639 0.364423 5 6 0 -0.000000 -0.737033 -1.001998 6 1 0 -0.000000 -1.488481 -1.791572 7 1 0 -0.000000 -2.179713 0.615713 8 1 0 0.000000 -0.000000 2.256335 9 1 0 0.000000 2.179713 0.615713 10 1 0 0.000000 1.488481 -1.791572 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9297901 7.9645634 4.2098018 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 165.7050571271 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 85 RedAO= T EigKep= 2.46D-03 NBF= 36 9 11 29 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 36 9 11 29 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. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=17612098. 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) = -226.562780238 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0141 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.63482 -14.63481 -10.50359 -10.45248 -10.45214 Alpha occ. eigenvalues -- -1.22504 -1.11625 -0.95429 -0.86721 -0.82191 Alpha occ. eigenvalues -- -0.77249 -0.72362 -0.65154 -0.65143 -0.64477 Alpha occ. eigenvalues -- -0.63138 -0.53155 -0.44223 Alpha virt. eigenvalues -- -0.22499 -0.18782 -0.14938 -0.10524 -0.06678 Alpha virt. eigenvalues -- -0.04707 -0.03664 -0.02107 -0.01942 0.09381 Alpha virt. eigenvalues -- 0.10793 0.16732 0.31275 0.31819 0.32906 Alpha virt. eigenvalues -- 0.33660 0.37205 0.38497 0.38633 0.39669 Alpha virt. eigenvalues -- 0.42058 0.54317 0.55653 0.58850 0.59704 Alpha virt. eigenvalues -- 0.60754 0.62664 0.68032 0.70469 0.71574 Alpha virt. eigenvalues -- 0.76679 0.93430 0.95671 1.05943 1.09996 Alpha virt. eigenvalues -- 1.10731 1.11101 1.14789 1.20953 1.27553 Alpha virt. eigenvalues -- 1.28722 1.37700 1.54381 1.65142 1.68046 Alpha virt. eigenvalues -- 1.73364 1.73628 1.79165 1.93901 1.94130 Alpha virt. eigenvalues -- 1.95189 1.95206 2.03931 2.05945 2.24401 Alpha virt. eigenvalues -- 2.31064 2.38855 2.40494 2.42602 2.59244 Alpha virt. eigenvalues -- 2.69202 2.70389 3.59162 3.68259 3.83706 Alpha virt. eigenvalues -- 4.01723 4.14403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815474 0.347933 -0.087466 -0.041096 0.583962 -0.022395 2 N 0.347933 6.630698 0.411611 -0.053894 -0.041096 0.002108 3 C -0.087466 0.411611 4.677509 0.411611 -0.087466 0.003692 4 N -0.041096 -0.053894 0.411611 6.630698 0.347933 -0.033927 5 C 0.583962 -0.041096 -0.087466 0.347933 4.815474 0.372168 6 H -0.022395 0.002108 0.003692 -0.033927 0.372168 0.421550 7 H 0.003222 0.002201 -0.018113 0.304092 -0.019464 -0.001630 8 H 0.002501 -0.030388 0.372726 -0.030388 0.002501 -0.000067 9 H -0.019464 0.304092 -0.018113 0.002201 0.003222 -0.000047 10 H 0.372168 -0.033927 0.003692 0.002108 -0.022395 -0.000146 7 8 9 10 1 C 0.003222 0.002501 -0.019464 0.372168 2 N 0.002201 -0.030388 0.304092 -0.033927 3 C -0.018113 0.372726 -0.018113 0.003692 4 N 0.304092 -0.030388 0.002201 0.002108 5 C -0.019464 0.002501 0.003222 -0.022395 6 H -0.001630 -0.000067 -0.000047 -0.000146 7 H 0.298823 -0.000477 -0.000027 -0.000047 8 H -0.000477 0.406324 -0.000477 -0.000067 9 H -0.000027 -0.000477 0.298823 -0.001630 10 H -0.000047 -0.000067 -0.001630 0.421550 Mulliken charges: 1 1 C 0.045160 2 N -0.539338 3 C 0.330316 4 N -0.539338 5 C 0.045160 6 H 0.258693 7 H 0.431420 8 H 0.277812 9 H 0.431420 10 H 0.258693 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.303853 2 N -0.107917 3 C 0.608128 4 N -0.107917 5 C 0.303853 Electronic spatial extent (au): = 303.2618 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.2037 Tot= 1.2037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5125 YY= -9.8673 ZZ= -16.7958 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4540 YY= 9.1913 ZZ= 2.2627 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 5.6464 XYY= 0.0000 XXY= -0.0000 XXZ= 1.4517 XZZ= 0.0000 YZZ= -0.0000 YYZ= 2.6875 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.7944 YYYY= -84.5968 ZZZZ= -129.4474 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -36.7956 XXZZ= -37.1027 YYZZ= -38.8060 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.657050571271D+02 E-N=-8.482256288300D+02 KE= 2.234085465120D+02 Symmetry A1 KE= 1.257811130830D+02 Symmetry A2 KE= 3.371751947859D+00 Symmetry B1 KE= 5.030123137430D+00 Symmetry B2 KE= 8.922555834373D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.071518643 0.000000000 0.009344704 2 7 0.028330093 0.000000000 -0.025467764 3 6 -0.008506232 -0.000000000 -0.028869645 4 7 -0.037613065 0.000000000 -0.006038089 5 6 -0.055026047 0.000000000 0.046630183 6 1 -0.008047364 -0.000000000 0.004854482 7 1 -0.040171399 -0.000000000 0.014455303 8 1 -0.001470023 0.000000000 -0.004989171 9 1 0.041591506 -0.000000000 -0.009635546 10 1 0.009393889 -0.000000000 -0.000284458 ------------------------------------------------------------------- Cartesian Forces: Max 0.071518643 RMS 0.024536906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090093595 RMS 0.022613980 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 --- 0.01188 0.01255 0.01321 0.01569 0.01597 Eigenvalues --- 0.01629 0.01753 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.33645 Eigenvalues --- 0.34813 0.34813 0.35189 0.37230 0.37230 Eigenvalues --- 0.37901 0.41333 0.44079 0.45616 RFO step: Lambda=-5.41521495D-02 EMin= 1.18773994D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.818 Iteration 1 RMS(Cart)= 0.06242864 RMS(Int)= 0.00084127 Iteration 2 RMS(Cart)= 0.00077912 RMS(Int)= 0.00003960 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00003960 ClnCor: largest displacement from symmetrization is 1.55D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.03452 0.00000 -0.05939 -0.05937 2.63255 R2 2.78558 -0.09009 0.00000 -0.17940 -0.17932 2.60626 R3 2.05980 -0.00799 0.00000 -0.01626 -0.01626 2.04355 R4 2.63686 -0.06078 0.00000 -0.09715 -0.09721 2.53964 R5 2.02201 -0.04084 0.00000 -0.07835 -0.07835 1.94366 R6 2.63686 -0.06078 0.00000 -0.09715 -0.09721 2.53964 R7 2.05368 -0.00520 0.00000 -0.01048 -0.01048 2.04320 R8 2.69191 -0.03452 0.00000 -0.05939 -0.05937 2.63255 R9 2.02201 -0.04084 0.00000 -0.07835 -0.07835 1.94366 R10 2.05980 -0.00799 0.00000 -0.01626 -0.01626 2.04355 A1 1.85733 -0.00311 0.00000 -0.00593 -0.00583 1.85150 A2 2.09440 0.00664 0.00000 0.02241 0.02236 2.11676 A3 2.33146 -0.00354 0.00000 -0.01649 -0.01654 2.31492 A4 1.89933 0.01177 0.00000 0.03382 0.03379 1.93312 A5 2.09440 0.00670 0.00000 0.03118 0.03120 2.12559 A6 2.28946 -0.01848 0.00000 -0.06500 -0.06498 2.22447 A7 1.91145 -0.01733 0.00000 -0.05579 -0.05591 1.85554 A8 2.18587 0.00867 0.00000 0.02790 0.02796 2.21382 A9 2.18587 0.00867 0.00000 0.02790 0.02796 2.21382 A10 1.89933 0.01177 0.00000 0.03382 0.03379 1.93312 A11 2.28946 -0.01848 0.00000 -0.06500 -0.06498 2.22447 A12 2.09440 0.00670 0.00000 0.03118 0.03120 2.12559 A13 1.85733 -0.00311 0.00000 -0.00593 -0.00583 1.85150 A14 2.33146 -0.00354 0.00000 -0.01649 -0.01654 2.31492 A15 2.09440 0.00664 0.00000 0.02241 0.02236 2.11676 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.090094 0.000450 NO RMS Force 0.022614 0.000300 NO Maximum Displacement 0.213223 0.001800 NO RMS Displacement 0.062569 0.001200 NO Predicted change in Energy=-2.861685D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049160 0.000000 -0.001026 2 7 0 0.057280 0.000000 1.392033 3 6 0 1.316704 0.000000 1.861049 4 7 0 2.120617 -0.000000 0.784086 5 6 0 1.372104 -0.000000 -0.390822 6 1 0 1.849854 -0.000000 -1.360964 7 1 0 3.149079 -0.000000 0.771289 8 1 0 1.622288 0.000000 2.898183 9 1 0 -0.813814 0.000000 1.938926 10 1 0 -0.878289 0.000000 -0.557137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.393084 0.000000 3 C 2.252553 1.343922 0.000000 4 N 2.215251 2.151038 1.343922 0.000000 5 C 1.379174 2.215251 2.252553 1.393084 0.000000 6 H 2.256531 3.285167 3.265826 2.162072 1.081398 7 H 3.194678 3.153498 2.131941 1.028541 2.123238 8 H 3.298507 2.172036 1.081217 2.172036 3.298507 9 H 2.123238 1.028541 2.131941 3.153498 3.194678 10 H 1.081398 2.162072 3.265826 3.285167 2.256531 6 7 8 9 10 6 H 0.000000 7 H 2.496896 0.000000 8 H 4.265223 2.618162 0.000000 9 H 4.240803 4.131332 2.618162 0.000000 10 H 2.844100 4.240803 4.265223 2.496896 0.000000 Stoichiometry C3H5N2(1+) Framework group C2V[C2(CH),SGV(C2H4N2)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.689587 -0.985801 2 7 0 0.000000 1.075519 0.352757 3 6 0 0.000000 0.000000 1.158602 4 7 0 -0.000000 -1.075519 0.352757 5 6 0 -0.000000 -0.689587 -0.985801 6 1 0 -0.000000 -1.422050 -1.781363 7 1 0 -0.000000 -2.065666 0.631156 8 1 0 0.000000 0.000000 2.239818 9 1 0 0.000000 2.065666 0.631156 10 1 0 0.000000 1.422050 -1.781363 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1601113 8.9470711 4.5261690 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 171.5656248848 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 85 RedAO= T EigKep= 1.78D-03 NBF= 36 9 11 29 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 36 9 11 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/556647/Gau-11745.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) 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 symmetry-blocked form, NReq=17612098. 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) = -226.590370018 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.016410252 0.000000000 0.004303314 2 7 -0.008193985 0.000000000 -0.004332187 3 6 -0.003057346 -0.000000000 -0.010376451 4 7 0.004535948 0.000000000 -0.008082970 5 6 -0.011455246 0.000000000 0.012513681 6 1 -0.002479377 -0.000000000 0.000900448 7 1 -0.011422006 -0.000000000 0.007083041 8 1 -0.000347504 0.000000000 -0.001179408 9 1 0.013437755 -0.000000000 -0.000241708 10 1 0.002571509 -0.000000000 -0.000587759 ------------------------------------------------------------------- Cartesian Forces: Max 0.016410252 RMS 0.006432101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015499979 RMS 0.004881894 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= -2.76D-02 DEPred=-2.86D-02 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.64D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01191 0.01258 0.01323 0.01555 0.01583 Eigenvalues --- 0.01623 0.01753 0.15513 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.22000 0.22971 0.34759 Eigenvalues --- 0.34813 0.35133 0.35267 0.36860 0.37230 Eigenvalues --- 0.37430 0.41234 0.45525 0.48030 RFO step: Lambda=-1.57750815D-03 EMin= 1.19062539D-02 Quartic linear search produced a step of 0.19272. Iteration 1 RMS(Cart)= 0.02105863 RMS(Int)= 0.00039271 Iteration 2 RMS(Cart)= 0.00043540 RMS(Int)= 0.00000691 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000691 ClnCor: largest displacement from symmetrization is 1.21D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 -0.00812 -0.01144 -0.00680 -0.01823 2.61431 R2 2.60626 -0.01550 -0.03456 -0.00051 -0.03506 2.57120 R3 2.04355 -0.00190 -0.00313 -0.00180 -0.00493 2.03861 R4 2.53964 -0.01000 -0.01873 0.00019 -0.01856 2.52109 R5 1.94366 -0.01151 -0.01510 -0.01456 -0.02966 1.91400 R6 2.53964 -0.01000 -0.01873 0.00019 -0.01856 2.52109 R7 2.04320 -0.00123 -0.00202 -0.00113 -0.00315 2.04005 R8 2.63255 -0.00812 -0.01144 -0.00680 -0.01823 2.61431 R9 1.94366 -0.01151 -0.01510 -0.01456 -0.02966 1.91400 R10 2.04355 -0.00190 -0.00313 -0.00180 -0.00493 2.03861 A1 1.85150 0.00142 -0.00112 0.00991 0.00880 1.86030 A2 2.11676 0.00116 0.00431 0.00120 0.00550 2.12226 A3 2.31492 -0.00258 -0.00319 -0.01111 -0.01431 2.30062 A4 1.93312 -0.00247 0.00651 -0.02486 -0.01836 1.91476 A5 2.12559 0.00798 0.00601 0.04338 0.04939 2.17499 A6 2.22447 -0.00551 -0.01252 -0.01852 -0.03104 2.19344 A7 1.85554 0.00209 -0.01078 0.02990 0.01911 1.87465 A8 2.21382 -0.00105 0.00539 -0.01495 -0.00955 2.20427 A9 2.21382 -0.00105 0.00539 -0.01495 -0.00955 2.20427 A10 1.93312 -0.00247 0.00651 -0.02486 -0.01836 1.91476 A11 2.22447 -0.00551 -0.01252 -0.01852 -0.03104 2.19344 A12 2.12559 0.00798 0.00601 0.04338 0.04939 2.17499 A13 1.85150 0.00142 -0.00112 0.00991 0.00880 1.86030 A14 2.31492 -0.00258 -0.00319 -0.01111 -0.01431 2.30062 A15 2.11676 0.00116 0.00431 0.00120 0.00550 2.12226 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.015500 0.000450 NO RMS Force 0.004882 0.000300 NO Maximum Displacement 0.065480 0.001800 NO RMS Displacement 0.021041 0.001200 NO Predicted change in Energy=-1.863068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059663 -0.000000 0.001801 2 7 0 0.055550 0.000000 1.385230 3 6 0 1.310164 0.000000 1.838852 4 7 0 2.118381 -0.000000 0.777432 5 6 0 1.364812 -0.000000 -0.382752 6 1 0 1.827514 -0.000000 -1.357271 7 1 0 3.130828 -0.000000 0.805939 8 1 0 1.615277 0.000000 2.874385 9 1 0 -0.779691 0.000000 1.958145 10 1 0 -0.857516 -0.000000 -0.566146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.383435 0.000000 3 C 2.222276 1.334102 0.000000 4 N 2.199983 2.150509 1.334102 0.000000 5 C 1.360622 2.199983 2.222276 1.383435 0.000000 6 H 2.229882 3.265144 3.237724 2.154428 1.078787 7 H 3.174695 3.129362 2.093257 1.012848 2.128802 8 H 3.266753 2.156462 1.079547 2.156462 3.266753 9 H 2.128802 1.012848 2.093257 3.129362 3.174695 10 H 1.078787 2.154428 3.237724 3.265144 2.229882 6 7 8 9 10 6 H 0.000000 7 H 2.525490 0.000000 8 H 4.236975 2.564248 0.000000 9 H 4.217760 4.076731 2.564248 0.000000 10 H 2.799155 4.217760 4.236975 2.525490 0.000000 Stoichiometry C3H5N2(1+) Framework group C2V[C2(CH),SGV(C2H4N2)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.680311 -0.976254 2 7 0 -0.000000 1.075255 0.349609 3 6 0 0.000000 0.000000 1.139328 4 7 0 -0.000000 -1.075255 0.349609 5 6 0 -0.000000 -0.680311 -0.976254 6 1 0 0.000000 -1.399577 -1.780267 7 1 0 0.000000 -2.038366 0.663102 8 1 0 0.000000 0.000000 2.218876 9 1 0 0.000000 2.038366 0.663102 10 1 0 0.000000 1.399577 -1.780267 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3398170 9.0552053 4.5976547 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 172.9320882470 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 85 RedAO= T EigKep= 1.65D-03 NBF= 36 9 11 29 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 36 9 11 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/556647/Gau-11745.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) 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 symmetry-blocked form, NReq=17612098. 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) = -226.592025414 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003144988 0.000000000 -0.000242994 2 7 0.000912029 0.000000000 -0.004273845 3 6 0.001760812 -0.000000000 0.005976091 4 7 -0.003083660 0.000000000 -0.003096544 5 6 0.002510792 0.000000000 -0.001909429 6 1 -0.001132385 -0.000000000 -0.000687445 7 1 0.001542887 -0.000000000 0.002344413 8 1 0.000081004 0.000000000 0.000274921 9 1 -0.000025224 -0.000000000 0.002806446 10 1 0.000578733 -0.000000000 -0.001191614 ------------------------------------------------------------------- Cartesian Forces: Max 0.005976091 RMS 0.001968541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003058404 RMS 0.001165867 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.66D-03 DEPred=-1.86D-03 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 8.4853D-01 3.4275D-01 Trust test= 8.89D-01 RLast= 1.14D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01193 0.01260 0.01320 0.01543 0.01572 Eigenvalues --- 0.01626 0.01753 0.13089 0.16000 0.16000 Eigenvalues --- 0.16000 0.16056 0.22000 0.24605 0.34743 Eigenvalues --- 0.34813 0.35125 0.35302 0.37230 0.37431 Eigenvalues --- 0.38843 0.41726 0.45540 0.57901 RFO step: Lambda=-2.81180582D-04 EMin= 1.19251655D-02 Quartic linear search produced a step of -0.00953. Iteration 1 RMS(Cart)= 0.00787826 RMS(Int)= 0.00005013 Iteration 2 RMS(Cart)= 0.00005418 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 ClnCor: largest displacement from symmetrization is 2.29D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61431 0.00188 0.00017 0.00306 0.00323 2.61754 R2 2.57120 0.00157 0.00033 0.00155 0.00188 2.57309 R3 2.03861 0.00014 0.00005 0.00001 0.00005 2.03867 R4 2.52109 0.00130 0.00018 0.00127 0.00145 2.52253 R5 1.91400 0.00161 0.00028 0.00206 0.00234 1.91635 R6 2.52109 0.00130 0.00018 0.00127 0.00145 2.52253 R7 2.04005 0.00029 0.00003 0.00056 0.00059 2.04064 R8 2.61431 0.00188 0.00017 0.00306 0.00323 2.61754 R9 1.91400 0.00161 0.00028 0.00206 0.00234 1.91635 R10 2.03861 0.00014 0.00005 0.00001 0.00005 2.03867 A1 1.86030 -0.00071 -0.00008 -0.00261 -0.00270 1.85761 A2 2.12226 0.00170 -0.00005 0.01034 0.01029 2.13255 A3 2.30062 -0.00099 0.00014 -0.00773 -0.00759 2.29302 A4 1.91476 0.00171 0.00017 0.00658 0.00675 1.92152 A5 2.17499 0.00134 -0.00047 0.01320 0.01273 2.18772 A6 2.19344 -0.00306 0.00030 -0.01978 -0.01948 2.17395 A7 1.87465 -0.00201 -0.00018 -0.00793 -0.00811 1.86653 A8 2.20427 0.00101 0.00009 0.00397 0.00406 2.20833 A9 2.20427 0.00101 0.00009 0.00397 0.00406 2.20833 A10 1.91476 0.00171 0.00017 0.00658 0.00675 1.92152 A11 2.19344 -0.00306 0.00030 -0.01978 -0.01948 2.17395 A12 2.17499 0.00134 -0.00047 0.01320 0.01273 2.18772 A13 1.86030 -0.00071 -0.00008 -0.00261 -0.00270 1.85761 A14 2.30062 -0.00099 0.00014 -0.00773 -0.00759 2.29302 A15 2.12226 0.00170 -0.00005 0.01034 0.01029 2.13255 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003058 0.000450 NO RMS Force 0.001166 0.000300 NO Maximum Displacement 0.027613 0.001800 NO RMS Displacement 0.007887 0.001200 NO Predicted change in Energy=-1.408332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057895 0.000000 -0.002438 2 7 0 0.057514 0.000000 1.382706 3 6 0 1.310996 -0.000000 1.841676 4 7 0 2.115363 -0.000000 0.776376 5 6 0 1.363999 -0.000000 -0.387272 6 1 0 1.819302 -0.000000 -1.365302 7 1 0 3.128488 -0.000000 0.820551 8 1 0 1.616197 0.000000 2.877511 9 1 0 -0.769802 0.000000 1.969154 10 1 0 -0.854970 0.000000 -0.577347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.385144 0.000000 3 C 2.229578 1.334867 0.000000 4 N 2.199938 2.145316 1.334867 0.000000 5 C 1.361619 2.199938 2.229578 1.385144 0.000000 6 H 2.227095 3.264268 3.247011 2.162044 1.078815 7 H 3.178971 3.122003 2.084700 1.014088 2.138284 8 H 3.274509 2.159614 1.079861 2.159614 3.274509 9 H 2.138284 1.014088 2.084700 3.122003 3.178971 10 H 1.078815 2.162044 3.247011 3.264268 2.227095 6 7 8 9 10 6 H 0.000000 7 H 2.547925 0.000000 8 H 4.247671 2.553058 0.000000 9 H 4.221618 4.063983 2.553058 0.000000 10 H 2.787939 4.221618 4.247671 2.547925 0.000000 Stoichiometry C3H5N2(1+) Framework group C2V[C2(CH),SGV(C2H4N2)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.680810 -0.979378 2 7 0 -0.000000 1.072658 0.349185 3 6 0 0.000000 -0.000000 1.143714 4 7 0 -0.000000 -1.072658 0.349185 5 6 0 -0.000000 -0.680810 -0.979378 6 1 0 0.000000 -1.393970 -1.788850 7 1 0 0.000000 -2.031992 0.677898 8 1 0 0.000000 -0.000000 2.223575 9 1 0 0.000000 2.031992 0.677898 10 1 0 0.000000 1.393970 -1.788850 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2744696 9.0916639 4.5910785 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 172.8039733017 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 85 RedAO= T EigKep= 1.65D-03 NBF= 36 9 11 29 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 36 9 11 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/556647/Gau-11745.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) 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 symmetry-blocked form, NReq=17612098. 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) = -226.592165714 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001022919 0.000000000 0.001551421 2 7 -0.001510737 0.000000000 -0.001070809 3 6 0.000040254 -0.000000000 0.000136619 4 7 0.000688776 0.000000000 -0.001718879 5 6 0.001700700 0.000000000 0.000748926 6 1 -0.000171587 -0.000000000 -0.000159363 7 1 0.000618420 -0.000000000 0.000237150 8 1 -0.000009636 0.000000000 -0.000032704 9 1 -0.000391036 -0.000000000 0.000534579 10 1 0.000057766 -0.000000000 -0.000226940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718879 RMS 0.000701735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001621252 RMS 0.000480625 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.40D-04 DEPred=-1.41D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-02 DXNew= 8.4853D-01 1.2203D-01 Trust test= 9.96D-01 RLast= 4.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01194 0.01262 0.01320 0.01538 0.01567 Eigenvalues --- 0.01626 0.01753 0.10587 0.16000 0.16000 Eigenvalues --- 0.16000 0.16063 0.22000 0.27544 0.34759 Eigenvalues --- 0.34813 0.35189 0.35312 0.37230 0.37408 Eigenvalues --- 0.38938 0.45532 0.46757 0.56398 RFO step: Lambda=-2.74304546D-05 EMin= 1.19399669D-02 Quartic linear search produced a step of -0.00342. Iteration 1 RMS(Cart)= 0.00174539 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 8.79D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61754 -0.00087 -0.00001 -0.00221 -0.00222 2.61532 R2 2.57309 0.00162 -0.00001 0.00318 0.00318 2.57626 R3 2.03867 0.00007 -0.00000 0.00009 0.00009 2.03875 R4 2.52253 0.00112 -0.00000 0.00190 0.00189 2.52443 R5 1.91635 0.00063 -0.00001 0.00131 0.00130 1.91765 R6 2.52253 0.00112 -0.00000 0.00190 0.00189 2.52443 R7 2.04064 -0.00003 -0.00000 -0.00012 -0.00012 2.04052 R8 2.61754 -0.00087 -0.00001 -0.00221 -0.00222 2.61532 R9 1.91635 0.00063 -0.00001 0.00131 0.00130 1.91765 R10 2.03867 0.00007 -0.00000 0.00009 0.00009 2.03875 A1 1.85761 0.00035 0.00001 0.00091 0.00092 1.85853 A2 2.13255 0.00005 -0.00004 0.00197 0.00194 2.13449 A3 2.29302 -0.00040 0.00003 -0.00289 -0.00286 2.29017 A4 1.92152 -0.00070 -0.00002 -0.00207 -0.00209 1.91943 A5 2.18772 0.00055 -0.00004 0.00422 0.00418 2.19189 A6 2.17395 0.00015 0.00007 -0.00215 -0.00209 2.17187 A7 1.86653 0.00071 0.00003 0.00231 0.00233 1.86887 A8 2.20833 -0.00036 -0.00001 -0.00115 -0.00117 2.20716 A9 2.20833 -0.00036 -0.00001 -0.00115 -0.00117 2.20716 A10 1.92152 -0.00070 -0.00002 -0.00207 -0.00209 1.91943 A11 2.17395 0.00015 0.00007 -0.00215 -0.00209 2.17187 A12 2.18772 0.00055 -0.00004 0.00422 0.00418 2.19189 A13 1.85761 0.00035 0.00001 0.00091 0.00092 1.85853 A14 2.29302 -0.00040 0.00003 -0.00289 -0.00286 2.29017 A15 2.13255 0.00005 -0.00004 0.00197 0.00194 2.13449 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001621 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.005468 0.001800 NO RMS Displacement 0.001745 0.001200 NO Predicted change in Energy=-1.371676D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057308 0.000000 -0.001455 2 7 0 0.055651 0.000000 1.382511 3 6 0 1.310609 -0.000000 1.840363 4 7 0 2.116822 -0.000000 0.775202 5 6 0 1.365025 -0.000000 -0.386764 6 1 0 1.817548 -0.000000 -1.366133 7 1 0 3.130487 -0.000000 0.822705 8 1 0 1.615792 -0.000000 2.876136 9 1 0 -0.770314 0.000000 1.972048 10 1 0 -0.853947 0.000000 -0.578997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.383967 0.000000 3 C 2.227792 1.335869 0.000000 4 N 2.201089 2.148779 1.335869 0.000000 5 C 1.363300 2.201089 2.227792 1.383967 0.000000 6 H 2.227283 3.264862 3.246322 2.162148 1.078861 7 H 3.181771 3.125379 2.085085 1.014777 2.140017 8 H 3.272523 2.159851 1.079798 2.159851 3.272523 9 H 2.140017 1.014777 2.085085 3.125379 3.181771 10 H 1.078861 2.162148 3.246322 3.264862 2.227283 6 7 8 9 10 6 H 0.000000 7 H 2.552415 0.000000 8 H 4.247065 2.551642 0.000000 9 H 4.223799 4.066600 2.551642 0.000000 10 H 2.785044 4.223799 4.247065 2.552415 0.000000 Stoichiometry C3H5N2(1+) Framework group C2V[C2(CH),SGV(C2H4N2)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.681650 -0.978395 2 7 0 -0.000000 1.074389 0.348678 3 6 0 0.000000 0.000000 1.142551 4 7 0 -0.000000 -1.074389 0.348678 5 6 0 -0.000000 -0.681650 -0.978395 6 1 0 0.000000 -1.392522 -1.789937 7 1 0 0.000000 -2.033300 0.680736 8 1 0 0.000000 0.000000 2.222349 9 1 0 0.000000 2.033300 0.680736 10 1 0 0.000000 1.392522 -1.789937 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2877476 9.0697688 4.5887320 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 172.7602819521 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 85 RedAO= T EigKep= 1.66D-03 NBF= 36 9 11 29 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 36 9 11 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/556647/Gau-11745.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=17612098. 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) = -226.592179295 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000026090 0.000000000 0.000212306 2 7 0.000089346 0.000000000 -0.000206596 3 6 0.000071578 -0.000000000 0.000242931 4 7 -0.000187092 0.000000000 -0.000125146 5 6 0.000093193 0.000000000 0.000192535 6 1 -0.000064746 -0.000000000 -0.000081792 7 1 0.000025142 -0.000000000 -0.000084683 8 1 0.000003476 0.000000000 0.000011797 9 1 -0.000067041 -0.000000000 -0.000057522 10 1 0.000010054 -0.000000000 -0.000103831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242931 RMS 0.000099079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157148 RMS 0.000065373 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= -1.36D-05 DEPred=-1.37D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 8.4853D-01 3.2392D-02 Trust test= 9.90D-01 RLast= 1.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01194 0.01262 0.01320 0.01537 0.01566 Eigenvalues --- 0.01627 0.01753 0.10489 0.16000 0.16000 Eigenvalues --- 0.16000 0.16089 0.22000 0.27983 0.34790 Eigenvalues --- 0.34813 0.35210 0.35356 0.37230 0.37423 Eigenvalues --- 0.39267 0.45535 0.45537 0.57103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-7.62683212D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00258 -0.00258 Iteration 1 RMS(Cart)= 0.00038266 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.19D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61532 -0.00014 -0.00001 -0.00038 -0.00039 2.61493 R2 2.57626 -0.00012 0.00001 -0.00026 -0.00025 2.57601 R3 2.03875 0.00005 0.00000 0.00014 0.00014 2.03889 R4 2.52443 0.00010 0.00000 0.00033 0.00033 2.52476 R5 1.91765 0.00002 0.00000 0.00011 0.00011 1.91776 R6 2.52443 0.00010 0.00000 0.00033 0.00033 2.52476 R7 2.04052 0.00001 -0.00000 0.00003 0.00003 2.04056 R8 2.61532 -0.00014 -0.00001 -0.00038 -0.00039 2.61493 R9 1.91765 0.00002 0.00000 0.00011 0.00011 1.91776 R10 2.03875 0.00005 0.00000 0.00014 0.00014 2.03889 A1 1.85853 0.00003 0.00000 0.00005 0.00005 1.85858 A2 2.13449 0.00008 0.00001 0.00060 0.00061 2.13510 A3 2.29017 -0.00011 -0.00001 -0.00065 -0.00066 2.28950 A4 1.91943 0.00005 -0.00001 0.00020 0.00019 1.91962 A5 2.19189 -0.00011 0.00001 -0.00055 -0.00054 2.19136 A6 2.17187 0.00006 -0.00001 0.00035 0.00034 2.17221 A7 1.86887 -0.00016 0.00001 -0.00050 -0.00049 1.86838 A8 2.20716 0.00008 -0.00000 0.00025 0.00025 2.20740 A9 2.20716 0.00008 -0.00000 0.00025 0.00025 2.20740 A10 1.91943 0.00005 -0.00001 0.00020 0.00019 1.91962 A11 2.17187 0.00006 -0.00001 0.00035 0.00034 2.17221 A12 2.19189 -0.00011 0.00001 -0.00055 -0.00054 2.19136 A13 1.85853 0.00003 0.00000 0.00005 0.00005 1.85858 A14 2.29017 -0.00011 -0.00001 -0.00065 -0.00066 2.28950 A15 2.13449 0.00008 0.00001 0.00060 0.00061 2.13510 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.001142 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-3.813393D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.384 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.3633 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.0789 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3359 -DE/DX = 0.0001 ! ! R5 R(2,9) 1.0148 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3359 -DE/DX = 0.0001 ! ! R7 R(3,8) 1.0798 -DE/DX = 0.0 ! ! R8 R(4,5) 1.384 -DE/DX = -0.0001 ! ! R9 R(4,7) 1.0148 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0789 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.4858 -DE/DX = 0.0 ! ! A2 A(2,1,10) 122.2974 -DE/DX = 0.0001 ! ! A3 A(5,1,10) 131.2168 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 109.9751 -DE/DX = 0.0001 ! ! A5 A(1,2,9) 125.5861 -DE/DX = -0.0001 ! ! A6 A(3,2,9) 124.4388 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 107.0781 -DE/DX = -0.0002 ! ! A8 A(2,3,8) 126.4609 -DE/DX = 0.0001 ! ! A9 A(4,3,8) 126.4609 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 109.9751 -DE/DX = 0.0001 ! ! A11 A(3,4,7) 124.4388 -DE/DX = 0.0001 ! ! A12 A(5,4,7) 125.5861 -DE/DX = -0.0001 ! ! A13 A(1,5,4) 106.4858 -DE/DX = 0.0 ! ! A14 A(1,5,6) 131.2168 -DE/DX = -0.0001 ! ! A15 A(4,5,6) 122.2974 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D7 D(10,1,5,4) 180.0 -DE/DX = 0.0 ! ! D8 D(10,1,5,6) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,7) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D19 D(7,4,5,1) 180.0 -DE/DX = 0.0 ! ! D20 D(7,4,5,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057308 0.000000 -0.001455 2 7 0 0.055651 0.000000 1.382511 3 6 0 1.310609 -0.000000 1.840363 4 7 0 2.116822 -0.000000 0.775202 5 6 0 1.365025 -0.000000 -0.386764 6 1 0 1.817548 -0.000000 -1.366133 7 1 0 3.130487 -0.000000 0.822705 8 1 0 1.615792 -0.000000 2.876136 9 1 0 -0.770314 0.000000 1.972048 10 1 0 -0.853947 0.000000 -0.578997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.383967 0.000000 3 C 2.227792 1.335869 0.000000 4 N 2.201089 2.148779 1.335869 0.000000 5 C 1.363300 2.201089 2.227792 1.383967 0.000000 6 H 2.227283 3.264862 3.246322 2.162148 1.078861 7 H 3.181771 3.125379 2.085085 1.014777 2.140017 8 H 3.272523 2.159851 1.079798 2.159851 3.272523 9 H 2.140017 1.014777 2.085085 3.125379 3.181771 10 H 1.078861 2.162148 3.246322 3.264862 2.227283 6 7 8 9 10 6 H 0.000000 7 H 2.552415 0.000000 8 H 4.247065 2.551642 0.000000 9 H 4.223799 4.066600 2.551642 0.000000 10 H 2.785044 4.223799 4.247065 2.552415 0.000000 Stoichiometry C3H5N2(1+) Framework group C2V[C2(CH),SGV(C2H4N2)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.681650 -0.978395 2 7 0 0.000000 1.074389 0.348678 3 6 0 0.000000 0.000000 1.142551 4 7 0 -0.000000 -1.074389 0.348678 5 6 0 -0.000000 -0.681650 -0.978395 6 1 0 -0.000000 -1.392522 -1.789937 7 1 0 -0.000000 -2.033300 0.680736 8 1 0 0.000000 0.000000 2.222349 9 1 0 0.000000 2.033300 0.680736 10 1 0 0.000000 1.392522 -1.789937 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2877476 9.0697688 4.5887320 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.62589 -14.62588 -10.49322 -10.43714 -10.43643 Alpha occ. eigenvalues -- -1.26833 -1.13547 -0.98580 -0.88509 -0.83878 Alpha occ. eigenvalues -- -0.79436 -0.72918 -0.67198 -0.67099 -0.65506 Alpha occ. eigenvalues -- -0.64564 -0.53817 -0.45934 Alpha virt. eigenvalues -- -0.21113 -0.16569 -0.12638 -0.08740 -0.06166 Alpha virt. eigenvalues -- -0.03175 -0.02618 -0.00334 0.01220 0.10764 Alpha virt. eigenvalues -- 0.12477 0.21648 0.29265 0.31772 0.34748 Alpha virt. eigenvalues -- 0.36558 0.37310 0.38916 0.39360 0.39997 Alpha virt. eigenvalues -- 0.42120 0.54358 0.55878 0.58795 0.61089 Alpha virt. eigenvalues -- 0.63044 0.65825 0.68457 0.72054 0.73820 Alpha virt. eigenvalues -- 0.79954 0.95807 1.00180 1.06563 1.07433 Alpha virt. eigenvalues -- 1.09389 1.11456 1.14110 1.18388 1.29908 Alpha virt. eigenvalues -- 1.30288 1.41272 1.56217 1.70747 1.76348 Alpha virt. eigenvalues -- 1.82366 1.82722 1.90370 1.97583 1.99684 Alpha virt. eigenvalues -- 2.02759 2.05896 2.10761 2.11177 2.32322 Alpha virt. eigenvalues -- 2.33964 2.43131 2.45773 2.46537 2.71254 Alpha virt. eigenvalues -- 2.80806 2.81703 3.63650 3.76573 3.88797 Alpha virt. eigenvalues -- 4.02044 4.14959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758854 0.361666 -0.093113 -0.041624 0.621338 -0.028024 2 N 0.361666 6.598749 0.427554 -0.071020 -0.041624 0.002861 3 C -0.093113 0.427554 4.668840 0.427554 -0.093113 0.004738 4 N -0.041624 -0.071020 0.427554 6.598749 0.361666 -0.035466 5 C 0.621338 -0.041624 -0.093113 0.361666 4.758854 0.375739 6 H -0.028024 0.002861 0.004738 -0.035466 0.375739 0.426063 7 H 0.004714 0.003617 -0.026232 0.319656 -0.020254 -0.002167 8 H 0.002751 -0.031945 0.375662 -0.031945 0.002751 -0.000067 9 H -0.020254 0.319656 -0.026232 0.003617 0.004714 -0.000074 10 H 0.375739 -0.035466 0.004738 0.002861 -0.028024 -0.000554 7 8 9 10 1 C 0.004714 0.002751 -0.020254 0.375739 2 N 0.003617 -0.031945 0.319656 -0.035466 3 C -0.026232 0.375662 -0.026232 0.004738 4 N 0.319656 -0.031945 0.003617 0.002861 5 C -0.020254 0.002751 0.004714 -0.028024 6 H -0.002167 -0.000067 -0.000074 -0.000554 7 H 0.307047 -0.001053 -0.000062 -0.000074 8 H -0.001053 0.405886 -0.001053 -0.000067 9 H -0.000062 -0.001053 0.307047 -0.002167 10 H -0.000074 -0.000067 -0.002167 0.426063 Mulliken charges: 1 1 C 0.057951 2 N -0.534049 3 C 0.329603 4 N -0.534049 5 C 0.057951 6 H 0.256951 7 H 0.414807 8 H 0.279077 9 H 0.414807 10 H 0.256951 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.314903 2 N -0.119242 3 C 0.608679 4 N -0.119242 5 C 0.314903 Electronic spatial extent (au): = 283.2783 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.4158 Tot= 1.4158 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.7275 YY= -12.3611 ZZ= -16.2605 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.2778 YY= 7.0886 ZZ= 3.1892 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 5.5613 XYY= 0.0000 XXY= -0.0000 XXZ= 1.4339 XZZ= 0.0000 YZZ= -0.0000 YYZ= 3.4877 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.4502 YYYY= -89.0034 ZZZZ= -122.9480 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -32.5730 XXZZ= -35.2266 YYZZ= -35.4405 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.727602819521D+02 E-N=-8.628529884345D+02 KE= 2.243636923990D+02 Symmetry A1 KE= 1.262757117327D+02 Symmetry A2 KE= 3.429196308005D+00 Symmetry B1 KE= 5.078720861545D+00 Symmetry B2 KE= 8.958006349680D+01 B after Tr= 0.004701 -0.000000 0.015956 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 N,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,2,B8,1,A7,5,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.38396718 B2=1.3358694 B3=1.3358694 B4=1.38396718 B5=1.07886103 B6=1.0147767 B7=1.07979807 B8=1.0147767 B9=1.07886103 A1=109.97510396 A2=107.0781451 A3=109.97510396 A4=122.29738329 A5=124.4387758 A6=126.46092745 A7=125.58612024 A8=122.29738329 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. D7=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C3H5N2(1+)\BESSELMAN\02-Jan- 2021\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H5N2(+1) proto nated imidazole isomer 2\\1,1\C,0.0573083308,0.,-0.0014549357\N,0.0556 514345,0.,1.3825112563\C,1.3106092169,0.,1.8403627765\N,2.1168224601,0 .,0.7752021048\C,1.36502495,0.,-0.3867641898\H,1.8175480145,0.,-1.3661 333722\H,3.1304867148,0.,0.8227050824\H,1.6157924426,0.,2.8761364358\H ,-0.7703137409,0.,1.9720477549\H,-0.8539472634,0.,-0.5789965891\\Versi on=ES64L-G16RevC.01\State=1-A1\HF=-226.5921793\RMSD=6.380e-09\RMSF=9.9 08e-05\Dipole=0.1574259,0.,0.534294\Quadrupole=5.0386185,-7.6413071,2. 6026886,0.,-0.7859619,0.\PG=C02V [C2(C1H1),SGV(C2H4N2)]\\@ The archive entry for this job was punched. ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 2 minutes 12.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 2 11:33:16 2021. 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-13362/556647/Gau-11745.chk" ---------------------------------------- C3H5N2(+1) protonated imidazole isomer 2 ---------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0573083308,0.,-0.0014549357 N,0,0.0556514345,0.,1.3825112563 C,0,1.3106092169,0.,1.8403627765 N,0,2.1168224601,0.,0.7752021048 C,0,1.36502495,0.,-0.3867641898 H,0,1.8175480145,0.,-1.3661333722 H,0,3.1304867148,0.,0.8227050824 H,0,1.6157924426,0.,2.8761364358 H,0,-0.7703137409,0.,1.9720477549 H,0,-0.8539472634,0.,-0.5789965891 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.384 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3633 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0789 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3359 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0148 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3359 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0798 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.384 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0148 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0789 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.4858 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 122.2974 calculate D2E/DX2 analytically ! ! A3 A(5,1,10) 131.2168 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 109.9751 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 125.5861 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 124.4388 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.0781 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 126.4609 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 126.4609 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 109.9751 calculate D2E/DX2 analytically ! ! A11 A(3,4,7) 124.4388 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 125.5861 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 106.4858 calculate D2E/DX2 analytically ! ! A14 A(1,5,6) 131.2168 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 122.2974 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(10,1,5,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(10,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,7) 180.0 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,7) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D19 D(7,4,5,1) 180.0 calculate D2E/DX2 analytically ! ! D20 D(7,4,5,6) 0.0 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 0.057308 0.000000 -0.001455 2 7 0 0.055651 0.000000 1.382511 3 6 0 1.310609 -0.000000 1.840363 4 7 0 2.116822 -0.000000 0.775202 5 6 0 1.365025 -0.000000 -0.386764 6 1 0 1.817548 -0.000000 -1.366133 7 1 0 3.130487 -0.000000 0.822705 8 1 0 1.615792 -0.000000 2.876136 9 1 0 -0.770314 0.000000 1.972048 10 1 0 -0.853947 0.000000 -0.578997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.383967 0.000000 3 C 2.227792 1.335869 0.000000 4 N 2.201089 2.148779 1.335869 0.000000 5 C 1.363300 2.201089 2.227792 1.383967 0.000000 6 H 2.227283 3.264862 3.246322 2.162148 1.078861 7 H 3.181771 3.125379 2.085085 1.014777 2.140017 8 H 3.272523 2.159851 1.079798 2.159851 3.272523 9 H 2.140017 1.014777 2.085085 3.125379 3.181771 10 H 1.078861 2.162148 3.246322 3.264862 2.227283 6 7 8 9 10 6 H 0.000000 7 H 2.552415 0.000000 8 H 4.247065 2.551642 0.000000 9 H 4.223799 4.066600 2.551642 0.000000 10 H 2.785044 4.223799 4.247065 2.552415 0.000000 Stoichiometry C3H5N2(1+) Framework group C2V[C2(CH),SGV(C2H4N2)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.681650 -0.978395 2 7 0 0.000000 1.074389 0.348678 3 6 0 0.000000 0.000000 1.142551 4 7 0 -0.000000 -1.074389 0.348678 5 6 0 -0.000000 -0.681650 -0.978395 6 1 0 -0.000000 -1.392522 -1.789937 7 1 0 -0.000000 -2.033300 0.680736 8 1 0 0.000000 0.000000 2.222349 9 1 0 0.000000 2.033300 0.680736 10 1 0 0.000000 1.392522 -1.789937 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2877476 9.0697688 4.5887320 Standard basis: 6-31G(d) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 36 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 29 symmetry adapted basis functions of B2 symmetry. 85 basis functions, 160 primitive gaussians, 85 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 172.7602819521 Hartrees. NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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= 85 RedAO= T EigKep= 1.66D-03 NBF= 36 9 11 29 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 36 9 11 29 Initial guess from the checkpoint file: "/scratch/webmo-13362/556647/Gau-11745.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=17612098. 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) = -226.592179295 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 85 NBasis= 85 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 85 NOA= 18 NOB= 18 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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 symmetry-blocked form, NReq=17579707. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 5.74D-15 4.76D-09 XBig12= 4.49D+01 5.07D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 5.74D-15 4.76D-09 XBig12= 9.41D+00 8.35D-01. 21 vectors produced by pass 2 Test12= 5.74D-15 4.76D-09 XBig12= 1.57D-01 9.01D-02. 21 vectors produced by pass 3 Test12= 5.74D-15 4.76D-09 XBig12= 7.16D-04 5.66D-03. 21 vectors produced by pass 4 Test12= 5.74D-15 4.76D-09 XBig12= 9.27D-07 1.65D-04. 20 vectors produced by pass 5 Test12= 5.74D-15 4.76D-09 XBig12= 8.86D-10 5.26D-06. 3 vectors produced by pass 6 Test12= 5.74D-15 4.76D-09 XBig12= 6.57D-13 1.43D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 128 with 21 vectors. Isotropic polarizability for W= 0.000000 35.03 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 (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.62589 -14.62588 -10.49322 -10.43714 -10.43643 Alpha occ. eigenvalues -- -1.26833 -1.13547 -0.98580 -0.88509 -0.83878 Alpha occ. eigenvalues -- -0.79436 -0.72918 -0.67198 -0.67099 -0.65506 Alpha occ. eigenvalues -- -0.64564 -0.53817 -0.45934 Alpha virt. eigenvalues -- -0.21113 -0.16569 -0.12638 -0.08740 -0.06166 Alpha virt. eigenvalues -- -0.03175 -0.02618 -0.00334 0.01220 0.10764 Alpha virt. eigenvalues -- 0.12477 0.21648 0.29265 0.31772 0.34748 Alpha virt. eigenvalues -- 0.36558 0.37310 0.38916 0.39360 0.39997 Alpha virt. eigenvalues -- 0.42120 0.54358 0.55878 0.58795 0.61089 Alpha virt. eigenvalues -- 0.63044 0.65825 0.68457 0.72054 0.73820 Alpha virt. eigenvalues -- 0.79954 0.95807 1.00180 1.06563 1.07433 Alpha virt. eigenvalues -- 1.09389 1.11456 1.14110 1.18388 1.29908 Alpha virt. eigenvalues -- 1.30288 1.41272 1.56217 1.70747 1.76348 Alpha virt. eigenvalues -- 1.82366 1.82722 1.90370 1.97583 1.99684 Alpha virt. eigenvalues -- 2.02759 2.05896 2.10761 2.11177 2.32322 Alpha virt. eigenvalues -- 2.33964 2.43131 2.45773 2.46537 2.71254 Alpha virt. eigenvalues -- 2.80806 2.81703 3.63650 3.76573 3.88797 Alpha virt. eigenvalues -- 4.02044 4.14959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758854 0.361666 -0.093113 -0.041624 0.621338 -0.028024 2 N 0.361666 6.598750 0.427554 -0.071020 -0.041624 0.002861 3 C -0.093113 0.427554 4.668839 0.427554 -0.093113 0.004738 4 N -0.041624 -0.071020 0.427554 6.598750 0.361666 -0.035466 5 C 0.621338 -0.041624 -0.093113 0.361666 4.758854 0.375739 6 H -0.028024 0.002861 0.004738 -0.035466 0.375739 0.426063 7 H 0.004714 0.003617 -0.026232 0.319656 -0.020254 -0.002167 8 H 0.002751 -0.031945 0.375662 -0.031945 0.002751 -0.000067 9 H -0.020254 0.319656 -0.026232 0.003617 0.004714 -0.000074 10 H 0.375739 -0.035466 0.004738 0.002861 -0.028024 -0.000554 7 8 9 10 1 C 0.004714 0.002751 -0.020254 0.375739 2 N 0.003617 -0.031945 0.319656 -0.035466 3 C -0.026232 0.375662 -0.026232 0.004738 4 N 0.319656 -0.031945 0.003617 0.002861 5 C -0.020254 0.002751 0.004714 -0.028024 6 H -0.002167 -0.000067 -0.000074 -0.000554 7 H 0.307047 -0.001053 -0.000062 -0.000074 8 H -0.001053 0.405886 -0.001053 -0.000067 9 H -0.000062 -0.001053 0.307047 -0.002167 10 H -0.000074 -0.000067 -0.002167 0.426063 Mulliken charges: 1 1 C 0.057951 2 N -0.534049 3 C 0.329603 4 N -0.534049 5 C 0.057951 6 H 0.256951 7 H 0.414807 8 H 0.279077 9 H 0.414807 10 H 0.256951 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.314903 2 N -0.119242 3 C 0.608680 4 N -0.119242 5 C 0.314903 APT charges: 1 1 C 0.056931 2 N -0.243809 3 C 0.229063 4 N -0.243809 5 C 0.056931 6 H 0.157182 7 H 0.329114 8 H 0.172101 9 H 0.329114 10 H 0.157182 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.214113 2 N 0.085306 3 C 0.401164 4 N 0.085306 5 C 0.214113 Electronic spatial extent (au): = 283.2783 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.4158 Tot= 1.4158 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.7275 YY= -12.3611 ZZ= -16.2605 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.2778 YY= 7.0886 ZZ= 3.1892 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.5613 XYY= 0.0000 XXY= 0.0000 XXZ= 1.4339 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.4877 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.4502 YYYY= -89.0034 ZZZZ= -122.9480 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -32.5730 XXZZ= -35.2266 YYZZ= -35.4405 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.727602819521D+02 E-N=-8.628529892700D+02 KE= 2.243636928170D+02 Symmetry A1 KE= 1.262757118367D+02 Symmetry A2 KE= 3.429196338541D+00 Symmetry B1 KE= 5.078720947675D+00 Symmetry B2 KE= 8.958006369405D+01 Exact polarizability: 16.479 -0.000 43.203 0.000 -0.000 45.407 Approx polarizability: 24.071 0.000 71.696 0.000 -0.000 71.558 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.2767 -0.0010 -0.0008 -0.0008 7.3605 8.4406 Low frequencies --- 626.1758 628.0448 682.2908 Diagonal vibrational polarizability: 17.2026271 1.9001037 1.6088652 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 A2 B1 A2 Frequencies -- 626.1758 628.0448 682.2908 Red. masses -- 3.6305 3.1077 1.1906 Frc consts -- 0.8387 0.7222 0.3266 IR Inten -- 0.0000 55.6494 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.00 -0.00 0.09 -0.00 0.00 0.05 0.00 -0.00 2 7 -0.20 0.00 0.00 -0.23 -0.00 -0.00 0.07 0.00 0.00 3 6 0.00 -0.00 -0.00 0.23 -0.00 0.00 -0.00 0.00 -0.00 4 7 0.20 -0.00 0.00 -0.23 0.00 -0.00 -0.07 -0.00 0.00 5 6 -0.27 -0.00 0.00 0.09 0.00 0.00 -0.05 -0.00 -0.00 6 1 -0.62 -0.00 -0.00 0.20 0.00 0.00 0.02 0.00 -0.00 7 1 0.07 -0.00 0.00 0.08 0.00 -0.00 0.70 -0.00 0.00 8 1 0.00 0.00 -0.00 0.86 0.00 0.00 -0.00 -0.00 -0.00 9 1 -0.07 0.00 0.00 0.08 -0.00 -0.00 -0.70 0.00 0.00 10 1 0.62 0.00 -0.00 0.20 0.00 0.00 -0.02 -0.00 -0.00 4 5 6 B1 B1 B1 Frequencies -- 731.4460 761.5310 850.7542 Red. masses -- 1.1937 1.1695 1.3051 Frc consts -- 0.3763 0.3996 0.5566 IR Inten -- 146.4299 130.1119 0.0724 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.00 -0.08 0.00 -0.00 -0.03 -0.00 0.00 2 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 0.00 0.00 3 6 -0.13 0.00 -0.00 0.03 -0.00 0.00 -0.14 0.00 -0.00 4 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 0.00 -0.00 5 6 0.02 0.00 0.00 -0.08 0.00 0.00 -0.03 -0.00 -0.00 6 1 -0.17 0.00 0.00 0.64 0.00 0.00 0.23 -0.00 -0.00 7 1 0.65 -0.00 0.00 0.27 -0.00 0.00 -0.28 0.00 0.00 8 1 0.29 0.00 -0.00 -0.19 0.00 0.00 0.85 -0.00 -0.00 9 1 0.65 -0.00 -0.00 0.27 -0.00 -0.00 -0.28 0.00 0.00 10 1 -0.17 0.00 -0.00 0.64 0.00 -0.00 0.23 -0.00 0.00 7 8 9 A2 B2 A1 Frequencies -- 884.1588 920.4182 939.7834 Red. masses -- 1.3373 5.2013 4.4583 Frc consts -- 0.6160 2.5962 2.3199 IR Inten -- 0.0000 0.5157 0.3549 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.00 -0.00 0.00 0.24 -0.23 -0.00 -0.01 -0.14 2 7 -0.01 -0.00 -0.00 0.00 -0.18 -0.17 0.00 -0.28 -0.02 3 6 -0.00 0.00 0.00 0.00 -0.09 0.00 -0.00 -0.00 0.31 4 7 0.01 0.00 -0.00 0.00 -0.18 0.17 -0.00 0.28 -0.02 5 6 -0.12 0.00 -0.00 -0.00 0.24 0.23 0.00 0.01 -0.14 6 1 0.69 -0.00 0.00 0.00 0.25 0.25 -0.00 -0.39 0.20 7 1 -0.10 0.00 -0.00 -0.00 -0.29 -0.11 0.00 0.21 -0.26 8 1 0.00 -0.00 0.00 0.00 0.45 0.00 0.00 -0.00 0.33 9 1 0.10 -0.00 -0.00 -0.00 -0.29 0.11 -0.00 -0.21 -0.26 10 1 -0.69 0.00 0.00 -0.00 0.25 -0.25 0.00 0.39 0.20 10 11 12 B2 A1 A1 Frequencies -- 1071.7405 1123.5319 1135.7916 Red. masses -- 1.5475 1.6674 1.6609 Frc consts -- 1.0473 1.2401 1.2624 IR Inten -- 35.6114 24.7078 0.1625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.12 -0.00 0.07 -0.11 0.00 0.05 0.12 2 7 0.00 -0.06 -0.06 -0.00 0.02 0.09 0.00 -0.02 -0.08 3 6 0.00 0.06 0.00 0.00 -0.00 -0.09 -0.00 -0.00 -0.10 4 7 0.00 -0.06 0.06 0.00 -0.02 0.09 -0.00 0.02 -0.08 5 6 0.00 -0.01 -0.12 0.00 -0.07 -0.11 -0.00 -0.05 0.12 6 1 0.00 0.32 -0.41 0.00 -0.42 0.18 -0.00 -0.44 0.48 7 1 -0.00 -0.00 0.25 -0.00 0.12 0.49 0.00 -0.02 -0.21 8 1 0.00 0.53 -0.00 -0.00 0.00 -0.09 -0.00 0.00 -0.11 9 1 -0.00 -0.00 -0.25 0.00 -0.12 0.49 -0.00 0.02 -0.21 10 1 0.00 0.32 0.41 -0.00 0.42 0.18 0.00 0.44 0.48 13 14 15 B2 A1 B2 Frequencies -- 1203.1609 1225.5796 1345.8818 Red. masses -- 1.1737 2.3744 1.5216 Frc consts -- 1.0010 2.1013 1.6239 IR Inten -- 0.3127 12.7392 0.0337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.00 -0.00 0.05 -0.09 -0.00 -0.08 -0.11 2 7 -0.00 -0.01 0.07 -0.00 0.17 0.02 -0.00 0.01 0.01 3 6 -0.00 0.06 0.00 0.00 -0.00 0.18 -0.00 0.10 0.00 4 7 -0.00 -0.01 -0.07 0.00 -0.17 0.02 -0.00 0.01 -0.01 5 6 -0.00 -0.02 -0.00 0.00 -0.05 -0.09 -0.00 -0.08 0.11 6 1 0.00 -0.16 0.11 0.00 -0.29 0.09 -0.00 0.45 -0.35 7 1 0.00 -0.12 -0.39 -0.00 -0.36 -0.45 0.00 -0.10 -0.34 8 1 0.00 0.77 0.00 -0.00 -0.00 0.21 -0.00 -0.25 0.00 9 1 0.00 -0.12 0.39 0.00 0.36 -0.45 0.00 -0.10 0.34 10 1 0.00 -0.16 -0.11 -0.00 0.29 0.09 0.00 0.45 0.35 16 17 18 B2 A1 B2 Frequencies -- 1474.5648 1481.0647 1575.2276 Red. masses -- 2.1159 3.4149 3.7271 Frc consts -- 2.7106 4.4134 5.4489 IR Inten -- 16.4016 5.5594 7.6846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.12 -0.00 0.23 0.06 0.00 0.06 0.06 2 7 -0.00 -0.04 0.17 -0.00 0.03 -0.16 0.00 -0.17 0.04 3 6 -0.00 0.03 -0.00 0.00 0.00 0.19 0.00 0.40 -0.00 4 7 -0.00 -0.04 -0.17 0.00 -0.03 -0.16 0.00 -0.17 -0.04 5 6 -0.00 -0.00 0.12 0.00 -0.23 0.06 0.00 0.06 -0.06 6 1 -0.00 0.14 0.02 0.00 0.08 -0.25 -0.00 -0.25 0.20 7 1 0.00 0.22 0.59 -0.00 0.20 0.51 -0.00 -0.17 0.01 8 1 -0.00 0.28 -0.00 -0.00 0.00 0.23 0.00 -0.70 0.00 9 1 0.00 0.22 -0.59 0.00 -0.20 0.51 -0.00 -0.17 -0.01 10 1 -0.00 0.14 -0.02 -0.00 -0.08 -0.25 -0.00 -0.25 -0.20 19 20 21 A1 B2 A1 Frequencies -- 1640.9218 3314.7888 3317.4949 Red. masses -- 2.9259 1.0948 1.1030 Frc consts -- 4.6417 7.0878 7.1524 IR Inten -- 56.0047 22.8679 47.8731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.23 0.00 0.00 -0.04 0.05 -0.00 0.01 -0.00 2 7 0.00 -0.09 0.12 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 -0.12 -0.00 0.00 0.00 0.00 -0.00 -0.09 4 7 -0.00 0.09 0.12 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 -0.23 0.00 -0.00 -0.04 -0.05 -0.00 -0.01 -0.00 6 1 0.00 0.12 -0.37 0.00 0.46 0.53 0.00 0.06 0.07 7 1 0.00 -0.11 -0.49 -0.00 -0.01 -0.00 0.00 0.02 -0.01 8 1 -0.00 -0.00 -0.17 0.00 0.00 -0.00 -0.00 0.00 0.99 9 1 -0.00 0.11 -0.49 -0.00 -0.01 0.00 -0.00 -0.02 -0.01 10 1 -0.00 -0.12 -0.37 -0.00 0.46 -0.53 0.00 -0.06 0.07 22 23 24 A1 B2 A1 Frequencies -- 3330.8573 3611.2233 3618.0801 Red. masses -- 1.1106 1.0815 1.0867 Frc consts -- 7.2597 8.3100 8.3811 IR Inten -- 15.6581 339.5622 27.5818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 -0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 2 7 0.00 -0.00 0.00 -0.00 -0.05 -0.02 0.00 0.05 0.02 3 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 4 7 -0.00 0.00 0.00 -0.00 -0.05 0.02 -0.00 -0.05 0.02 5 6 -0.00 -0.05 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 1 0.00 0.46 0.52 0.00 0.00 0.01 -0.00 0.01 0.01 7 1 0.00 -0.02 0.00 0.00 0.67 -0.23 0.00 0.67 -0.23 8 1 0.00 -0.00 -0.13 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 9 1 -0.00 0.02 0.00 0.00 0.67 0.23 -0.00 -0.67 -0.23 10 1 0.00 -0.46 0.52 0.00 0.00 -0.01 0.00 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 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 Molecular mass: 69.04527 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 194.314195 198.984257 393.298452 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 -0.000000 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.44574 0.43528 0.22022 Rotational constants (GHZ): 9.28775 9.06977 4.58873 Zero-point vibrational energy 224267.0 (Joules/Mol) 53.60110 (Kcal/Mol) Vibrational temperatures: 900.93 903.62 981.66 1052.39 1095.67 (Kelvin) 1224.05 1272.11 1324.28 1352.14 1542.00 1616.51 1634.15 1731.08 1763.34 1936.42 2121.57 2130.92 2266.40 2360.92 4769.24 4773.14 4792.36 5195.74 5205.61 Zero-point correction= 0.085419 (Hartree/Particle) Thermal correction to Energy= 0.089202 Thermal correction to Enthalpy= 0.090147 Thermal correction to Gibbs Free Energy= 0.059734 Sum of electronic and zero-point Energies= -226.506761 Sum of electronic and thermal Energies= -226.502977 Sum of electronic and thermal Enthalpies= -226.502033 Sum of electronic and thermal Free Energies= -226.532446 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.975 13.875 64.009 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.614 Rotational 0.889 2.981 22.857 Vibrational 54.198 7.913 2.539 Q Log10(Q) Ln(Q) Total Bot 0.334514D-27 -27.475586 -63.264875 Total V=0 0.652067D+12 11.814292 27.203413 Vib (Bot) 0.672079D-39 -39.172579 -90.198197 Vib (V=0) 0.131008D+01 0.117299 0.270091 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.225504D+08 7.353155 16.931265 Rotational 0.220718D+05 4.343838 10.002057 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026076 0.000000000 0.000212299 2 7 0.000089383 0.000000000 -0.000206572 3 6 0.000071573 -0.000000000 0.000242916 4 7 -0.000187109 0.000000000 -0.000125106 5 6 0.000093201 0.000000000 0.000192522 6 1 -0.000064742 -0.000000000 -0.000081799 7 1 0.000025146 -0.000000000 -0.000084689 8 1 0.000003473 0.000000000 0.000011788 9 1 -0.000067048 -0.000000000 -0.000057524 10 1 0.000010047 -0.000000000 -0.000103835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242916 RMS 0.000099076 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157144 RMS 0.000065370 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 --- 0.00886 0.00980 0.01259 0.01323 0.02534 Eigenvalues --- 0.05483 0.05524 0.10307 0.10551 0.11054 Eigenvalues --- 0.11782 0.11989 0.24044 0.24427 0.35982 Eigenvalues --- 0.38470 0.38570 0.38664 0.41457 0.45547 Eigenvalues --- 0.46402 0.46430 0.49591 0.59387 Angle between quadratic step and forces= 28.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047597 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.92D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61532 -0.00014 0.00000 -0.00054 -0.00054 2.61478 R2 2.57626 -0.00012 0.00000 -0.00011 -0.00011 2.57615 R3 2.03875 0.00005 0.00000 0.00013 0.00013 2.03888 R4 2.52443 0.00010 0.00000 0.00030 0.00030 2.52473 R5 1.91765 0.00002 0.00000 0.00006 0.00006 1.91771 R6 2.52443 0.00010 0.00000 0.00030 0.00030 2.52473 R7 2.04052 0.00001 0.00000 0.00001 0.00001 2.04053 R8 2.61532 -0.00014 0.00000 -0.00054 -0.00054 2.61478 R9 1.91765 0.00002 0.00000 0.00006 0.00006 1.91771 R10 2.03875 0.00005 0.00000 0.00013 0.00013 2.03888 A1 1.85853 0.00003 0.00000 0.00002 0.00002 1.85854 A2 2.13449 0.00008 0.00000 0.00087 0.00087 2.13536 A3 2.29017 -0.00011 0.00000 -0.00088 -0.00088 2.28928 A4 1.91943 0.00005 0.00000 0.00026 0.00026 1.91968 A5 2.19189 -0.00011 0.00000 -0.00076 -0.00076 2.19113 A6 2.17187 0.00006 0.00000 0.00051 0.00051 2.17237 A7 1.86887 -0.00016 0.00000 -0.00054 -0.00054 1.86832 A8 2.20716 0.00008 0.00000 0.00027 0.00027 2.20743 A9 2.20716 0.00008 0.00000 0.00027 0.00027 2.20743 A10 1.91943 0.00005 0.00000 0.00026 0.00026 1.91968 A11 2.17187 0.00006 0.00000 0.00051 0.00051 2.17237 A12 2.19189 -0.00011 0.00000 -0.00076 -0.00076 2.19113 A13 1.85853 0.00003 0.00000 0.00002 0.00002 1.85854 A14 2.29017 -0.00011 0.00000 -0.00088 -0.00088 2.28928 A15 2.13449 0.00008 0.00000 0.00087 0.00087 2.13536 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 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 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.001436 0.001800 YES RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-4.763760D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.384 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.3633 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.0789 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3359 -DE/DX = 0.0001 ! ! R5 R(2,9) 1.0148 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3359 -DE/DX = 0.0001 ! ! R7 R(3,8) 1.0798 -DE/DX = 0.0 ! ! R8 R(4,5) 1.384 -DE/DX = -0.0001 ! ! R9 R(4,7) 1.0148 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0789 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.4858 -DE/DX = 0.0 ! ! A2 A(2,1,10) 122.2974 -DE/DX = 0.0001 ! ! A3 A(5,1,10) 131.2168 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 109.9751 -DE/DX = 0.0001 ! ! A5 A(1,2,9) 125.5861 -DE/DX = -0.0001 ! ! A6 A(3,2,9) 124.4388 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 107.0781 -DE/DX = -0.0002 ! ! A8 A(2,3,8) 126.4609 -DE/DX = 0.0001 ! ! A9 A(4,3,8) 126.4609 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 109.9751 -DE/DX = 0.0001 ! ! A11 A(3,4,7) 124.4388 -DE/DX = 0.0001 ! ! A12 A(5,4,7) 125.5861 -DE/DX = -0.0001 ! ! A13 A(1,5,4) 106.4858 -DE/DX = 0.0 ! ! A14 A(1,5,6) 131.2168 -DE/DX = -0.0001 ! ! A15 A(4,5,6) 122.2974 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D7 D(10,1,5,4) 180.0 -DE/DX = 0.0 ! ! D8 D(10,1,5,6) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,7) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D19 D(7,4,5,1) 180.0 -DE/DX = 0.0 ! ! D20 D(7,4,5,6) 0.0 -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 0.557004D+00 0.141576D+01 0.472248D+01 x 0.157426D+00 0.400137D+00 0.133471D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.534294D+00 0.135804D+01 0.452994D+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 0.350296D+02 0.519085D+01 0.577560D+01 aniso 0.278916D+02 0.413312D+01 0.459871D+01 xx 0.433790D+02 0.642811D+01 0.715224D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.164787D+02 0.244190D+01 0.271698D+01 zx 0.597521D+00 0.885435D-01 0.985180D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.452309D+02 0.670253D+01 0.745757D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.10465875 0.00000000 0.02797065 7 -0.63751149 0.00000000 2.53577378 6 1.39279024 -0.00000000 4.03597645 7 3.42309197 -0.00000000 2.53577378 6 2.68092174 -0.00000000 0.02797065 1 4.02427566 -0.00000000 -1.50562298 1 5.23517005 -0.00000000 3.16327258 1 1.39279024 -0.00000000 6.07649908 1 -2.44958956 0.00000000 3.16327258 1 -1.23869517 0.00000000 -1.50562298 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.557004D+00 0.141576D+01 0.472248D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.557004D+00 0.141576D+01 0.472248D+01 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 0.350296D+02 0.519085D+01 0.577560D+01 aniso 0.278916D+02 0.413312D+01 0.459871D+01 xx 0.432030D+02 0.640202D+01 0.712321D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.164787D+02 0.244190D+01 0.271698D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.454070D+02 0.672862D+01 0.748660D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C3H5N2(1+)\BESSELMAN\02-Jan- 2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C3H5N2(+1) protonated imidazole isomer 2\\1,1\C,0.0573083308,0 .,-0.0014549357\N,0.0556514345,0.,1.3825112563\C,1.3106092169,0.,1.840 3627765\N,2.1168224601,0.,0.7752021048\C,1.36502495,0.,-0.3867641898\H ,1.8175480145,0.,-1.3661333722\H,3.1304867148,0.,0.8227050824\H,1.6157 924426,0.,2.8761364358\H,-0.7703137409,0.,1.9720477549\H,-0.8539472634 ,0.,-0.5789965891\\Version=ES64L-G16RevC.01\State=1-A1\HF=-226.5921793 \RMSD=1.279e-09\RMSF=9.908e-05\ZeroPoint=0.0854188\Thermal=0.0892024\E Tot=-226.5029768\HTot=-226.5020327\GTot=-226.5324456\Dipole=0.157426,0 .,0.5342944\DipoleDeriv=0.1040224,0.,0.1179196,0.,-0.0113353,0.,-0.173 6963,0.,0.0781045,-0.4371479,0.,0.1651644,0.,-0.2023954,0.,0.2003171,0 .,-0.0918829,0.548226,0.,-0.1841315,0.,0.1614148,0.,-0.1841315,0.,-0.0 224522,-0.5021512,0.,0.0995848,0.,-0.2023954,0.,0.0644322,0.,-0.026879 6,0.121814,0.,-0.1461256,0.,-0.0113353,0.,0.1454902,0.,0.060313,0.1181 843,0.,-0.0134067,0.,0.1877012,0.,-0.0255501,0.,0.1656604,0.4125486,0. ,-0.0080929,0.,0.3496587,0.,-0.0096159,0.,0.2251355,0.1190956,0.,0.028 0016,0.,0.1913269,0.,0.0280016,0.,0.2058809,0.365518,0.,-0.082497,0.,0 .3496587,0.,-0.080974,0.,0.2721661,0.1498903,0.,0.0235832,0.,0.1877012 ,0.,0.0357266,0.,0.1339543\Polar=43.3790421,0.,16.4787351,0.5975215,0. ,45.2309389\Quadrupole=5.0386182,-7.6413071,2.6026889,0.,-0.7859617,0. \PG=C02V [C2(C1H1),SGV(C2H4N2)]\NImag=0\\0.91002992,0.,0.12327588,0.11 752462,0.,0.62267364,-0.13252399,0.,0.00604705,0.94599084,0.,-0.058057 81,0.,0.,0.10765063,-0.01119243,0.,-0.28303940,-0.14501356,0.,0.728124 01,-0.01838506,0.,-0.07640679,-0.36902534,0.,-0.08917434,0.72114310,0. ,0.01493272,0.,0.,-0.06620936,0.,0.,0.13287676,-0.01541978,0.,-0.06356 732,-0.09029457,0.,-0.15733845,0.07148398,0.,0.94269323,-0.07315823,0. ,-0.00307090,-0.11017821,0.,0.00590772,-0.22502610,0.,0.13397392,1.014 07238,0.,0.01151628,0.,0.,0.01476149,0.,0.,-0.06620936,0.,0.,0.1076506 3,-0.06545498,0.,0.00908445,0.05131988,0.,-0.02149553,0.13285368,0.,-0 .30133769,-0.03951108,0.,0.66004247,-0.40136985,0.,0.08215507,-0.01775 954,0.,0.08277761,0.01016681,0.,-0.03216141,-0.17443068,0.,-0.05889359 ,0.71846237,0.,-0.06745342,0.,0.,0.01151628,0.,0.,0.01493272,0.,0.,-0. 05805781,0.,0.,0.12327588,0.08980948,0.,-0.13488520,0.02039353,0.,-0.0 4631424,0.02882560,0.,-0.09211920,-0.07613308,0.,-0.24113271,-0.179337 81,0.,0.81424119,0.00183021,0.,0.02156307,-0.00546610,0.,0.00224767,-0 .00462685,0.,-0.00367603,0.01346839,0.,-0.02399446,-0.11949588,0.,0.12 988567,0.11169529,0.,0.00107912,0.,0.,0.00528090,0.,0.,0.00298382,0.,0 .,-0.00283288,0.,0.,-0.02739981,0.,0.,0.02178562,-0.00017346,0.,0.0034 4988,-0.00086836,0.,0.00185765,-0.00412907,0.,-0.00079829,0.01047372,0 .,-0.01681463,0.12045894,0.,-0.31561563,-0.12682370,0.,0.32750524,0.00 042489,0.,-0.00232076,0.00323238,0.,0.00218127,-0.01075856,0.,-0.00279 997,-0.45122801,0.,-0.01638647,-0.00580858,0.,0.00136391,0.00075894,0. ,-0.00003810,0.46285736,0.,0.00323241,0.,0.,0.00398779,0.,0.,-0.004795 03,0.,0.,-0.01617768,0.,0.,-0.00445632,0.,0.,-0.00145251,0.,0.,0.01788 441,-0.00480420,0.,-0.00677189,0.00577997,0.,-0.00652823,0.02779042,0. ,0.01176667,-0.02034459,0.,-0.07580757,-0.02607399,0.,0.01064848,0.000 52415,0.,0.00019567,0.01751804,0.,0.06420837,-0.00592656,0.,0.00127517 ,-0.00087351,0.,-0.03058221,-0.08802101,0.,-0.08464108,0.01368606,0.,0 .02286008,-0.00388127,0.,0.00278214,0.00104194,0.,0.00062446,0.0007306 8,0.,-0.00030668,0.08209451,0.,0.00333096,0.,0.,0.00008064,0.,0.,-0.02 670104,0.,0.,0.00008064,0.,0.,0.00333096,0.,0.,0.00180784,0.,0.,-0.002 36693,0.,0.,0.02099603,-0.00038734,0.,0.00240614,0.00029786,0.,0.00171 948,-0.08464108,0.,-0.35034889,-0.00801999,0.,-0.01284010,0.00444465,0 .,0.00036085,-0.00051592,0.,-0.00023467,0.00029242,0.,0.00003269,0.089 17779,0.,0.35848301,0.01028739,0.,-0.00113089,-0.32412175,0.,0.1766254 8,-0.01552164,0.,0.02040932,-0.00326426,0.,-0.00428754,0.00155513,0.,- 0.00305273,0.00065180,0.,0.00017982,-0.00018477,0.,0.00078482,0.000531 98,0.,-0.00061461,0.32969422,0.,-0.00445632,0.,0.,-0.01617768,0.,0.,-0 .00479503,0.,0.,0.00398779,0.,0.,0.00323241,0.,0.,0.00152214,0.,0.,0.0 0262171,0.,0.,-0.00236693,0.,0.,0.01788441,0.02630700,0.,-0.00544749,0 .18058360,0.,-0.20291383,-0.01018107,0.,0.01652975,-0.00788623,0.,-0.0 0003159,-0.00056928,0.,-0.00790213,0.00116605,0.,0.00043765,0.00007137 ,0.,0.00114203,-0.00001551,0.,0.00023140,-0.18883805,0.,0.19737150,-0. 29120871,0.,-0.14563565,0.01072523,0.,0.00622279,0.00005465,0.,0.00312 562,-0.00394135,0.,0.00149447,-0.00743851,0.,-0.01453671,0.00014227,0. ,0.00029574,-0.00002432,0.,-0.00086793,0.00061717,0.,-0.00003378,0.000 37190,0.,-0.00063787,0.29070166,0.,-0.02739981,0.,0.,-0.00283288,0.,0. ,0.00298382,0.,0.,0.00528090,0.,0.,0.00107912,0.,0.,-0.00277423,0.,0., 0.00152214,0.,0.,0.00180784,0.,0.,-0.00145251,0.,0.,0.02178562,-0.1362 0891,0.,-0.14390280,-0.02824540,0.,-0.01407147,0.00357866,0.,-0.005479 80,0.00461049,0.,0.00033290,0.00719982,0.,0.01271860,-0.00037650,0.,0. 00001713,0.00011829,0.,0.00111378,-0.00117416,0.,0.00019010,-0.0000756 2,0.,0.00058271,0.15057332,0.,0.14849886\\-0.00002608,0.,-0.00021230,- 0.00008938,0.,0.00020657,-0.00007157,0.,-0.00024292,0.00018711,0.,0.00 012511,-0.00009320,0.,-0.00019252,0.00006474,0.,0.00008180,-0.00002515 ,0.,0.00008469,-0.00000347,0.,-0.00001179,0.00006705,0.,0.00005752,-0. 00001005,0.,0.00010384\\\@ The archive entry for this job was punched. EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 2 minutes 3.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 2 11:33:27 2021.