Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/324275/Gau-83692.inp" -scrdir="/scratch/webmo-1704971/324275/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 83693. 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). 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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-Feb-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ------------------------------------------- C4H4N2F(+1) 1-protonated 4-fluoropyrimidine ------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 N 1 B5 2 A4 3 D3 0 F 5 B6 4 A5 3 D4 0 H 4 B7 5 A6 6 D5 0 H 3 B8 4 A7 5 D6 0 H 2 B9 3 A8 4 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.49 B7 1.09 B8 1.09 B9 1.07 B10 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 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(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,11) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,10) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,9) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,8) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,7) 1.49 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,10) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,10) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,8) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,7) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,7) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,10) 180.0 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(11,1,2,10) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(11,1,6,5) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,9) 180.0 estimate D2E/DX2 ! ! D9 D(10,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(10,2,3,9) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,8) 180.0 estimate D2E/DX2 ! ! D13 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(9,3,4,8) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D16 D(3,4,5,7) 180.0 estimate D2E/DX2 ! ! D17 D(8,4,5,6) 180.0 estimate D2E/DX2 ! ! D18 D(8,4,5,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D20 D(7,5,6,1) 180.0 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= 57 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 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 7 0 1.233653 0.000000 -0.712250 7 9 0 3.757684 0.000000 -0.745000 8 1 0 3.411274 0.000000 1.969500 9 1 0 1.233653 0.000000 3.226750 10 1 0 -0.926647 0.000000 1.959500 11 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 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 N 1.424500 2.467306 2.849000 2.467306 1.424500 7 F 3.830824 4.339000 3.830824 2.524244 1.490000 8 H 3.939000 3.454536 2.184034 1.090000 2.184034 9 H 3.454536 2.184034 1.090000 2.184034 3.454536 10 H 2.167560 1.070000 2.167560 3.435862 3.919000 11 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 N 0.000000 7 F 2.524244 0.000000 8 H 3.454536 2.736514 0.000000 9 H 3.939000 4.705904 2.514500 0.000000 10 H 3.435862 5.409000 4.337933 2.504560 0.000000 11 H 2.184034 4.705904 5.029000 4.355242 2.504560 11 11 H 0.000000 Stoichiometry C4H4FN2(1+) Framework group CS[SG(C4H4FN2)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252162 -1.139044 -0.000000 2 7 0 0.018509 -1.851294 -0.000000 3 6 0 -1.215144 -1.139044 0.000000 4 6 0 -1.215144 0.285456 0.000000 5 6 0 0.018509 0.997706 -0.000000 6 7 0 1.252162 0.285456 -0.000000 7 9 0 0.018509 2.487706 -0.000000 8 1 0 -2.159112 0.830456 0.000000 9 1 0 -2.159112 -1.684044 0.000000 10 1 0 0.018509 -2.921294 -0.000000 11 1 0 2.196130 -1.684044 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5888250 2.2445124 1.6013848 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 167 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 153 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.8337304959 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 3.34D-05 NBF= 153 60 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 153 60 ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=394553942. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -363.958590620 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.88855 -14.65107 -14.57702 -10.55572 -10.52504 Alpha occ. eigenvalues -- -10.49628 -10.43983 -1.37823 -1.21899 -1.11936 Alpha occ. eigenvalues -- -1.02912 -0.90404 -0.89647 -0.80245 -0.75924 Alpha occ. eigenvalues -- -0.74869 -0.69962 -0.67119 -0.66403 -0.65085 Alpha occ. eigenvalues -- -0.62686 -0.59485 -0.54126 -0.51759 -0.51070 Alpha virt. eigenvalues -- -0.30833 -0.28584 -0.19078 -0.17834 -0.14767 Alpha virt. eigenvalues -- -0.14022 -0.12556 -0.11805 -0.10197 -0.09900 Alpha virt. eigenvalues -- -0.07759 -0.05875 -0.05732 -0.04661 -0.04044 Alpha virt. eigenvalues -- -0.03373 -0.02003 -0.01715 -0.01082 -0.00441 Alpha virt. eigenvalues -- 0.00258 0.00858 0.02311 0.03055 0.03578 Alpha virt. eigenvalues -- 0.05556 0.06350 0.06546 0.07254 0.08129 Alpha virt. eigenvalues -- 0.08627 0.09776 0.10441 0.12060 0.14455 Alpha virt. eigenvalues -- 0.15705 0.16304 0.20023 0.21984 0.24000 Alpha virt. eigenvalues -- 0.24790 0.25475 0.26489 0.27325 0.31454 Alpha virt. eigenvalues -- 0.32773 0.35062 0.35766 0.36551 0.37531 Alpha virt. eigenvalues -- 0.38540 0.41236 0.43062 0.43091 0.46194 Alpha virt. eigenvalues -- 0.46410 0.48499 0.49910 0.52447 0.54319 Alpha virt. eigenvalues -- 0.57025 0.57248 0.58764 0.59138 0.60644 Alpha virt. eigenvalues -- 0.62271 0.62615 0.63186 0.66608 0.70932 Alpha virt. eigenvalues -- 0.71325 0.71859 0.74780 0.80470 0.83884 Alpha virt. eigenvalues -- 0.87719 0.92011 0.95807 0.97983 1.01098 Alpha virt. eigenvalues -- 1.04936 1.05726 1.06812 1.07178 1.07542 Alpha virt. eigenvalues -- 1.13270 1.17714 1.17864 1.20379 1.21388 Alpha virt. eigenvalues -- 1.21662 1.25976 1.27182 1.30126 1.33170 Alpha virt. eigenvalues -- 1.39272 1.43467 1.45261 1.49128 1.49968 Alpha virt. eigenvalues -- 1.54066 1.56582 1.62780 1.66431 1.67763 Alpha virt. eigenvalues -- 1.70050 1.81517 1.83955 1.85947 1.92129 Alpha virt. eigenvalues -- 1.95781 2.06584 2.13105 2.13195 2.19022 Alpha virt. eigenvalues -- 2.25659 2.29093 2.34462 2.43512 2.47279 Alpha virt. eigenvalues -- 2.48191 2.52238 2.54312 2.55374 2.56128 Alpha virt. eigenvalues -- 2.58795 2.65176 2.67348 2.82643 2.86390 Alpha virt. eigenvalues -- 2.89639 2.92932 2.93062 2.98866 3.06716 Alpha virt. eigenvalues -- 3.07495 3.09558 3.12387 3.16489 3.17965 Alpha virt. eigenvalues -- 3.21770 3.24511 3.28213 3.30476 3.32095 Alpha virt. eigenvalues -- 3.33531 3.37407 3.43714 3.47229 3.50029 Alpha virt. eigenvalues -- 3.53581 3.58909 3.59547 3.64939 3.66527 Alpha virt. eigenvalues -- 3.69996 3.73002 4.15187 4.20751 4.40517 Alpha virt. eigenvalues -- 4.62034 4.64675 4.68728 4.78595 4.78854 Alpha virt. eigenvalues -- 4.82137 4.86289 4.94678 5.04469 5.05755 Alpha virt. eigenvalues -- 5.18883 5.21333 5.44239 6.13245 6.21124 Alpha virt. eigenvalues -- 6.39767 8.87600 8.90987 9.00409 9.21659 Alpha virt. eigenvalues -- 9.43806 23.46740 23.59408 23.64035 23.68440 Alpha virt. eigenvalues -- 35.24436 35.35481 66.62262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.823037 0.343938 -0.170278 0.025484 0.000556 0.313799 2 N 0.343938 6.283764 0.316049 0.017653 -0.051860 0.051685 3 C -0.170278 0.316049 5.403896 0.117991 0.000641 -0.012932 4 C 0.025484 0.017653 0.117991 5.060932 0.247198 0.069705 5 C 0.000556 -0.051860 0.000641 0.247198 4.946461 0.264971 6 N 0.313799 0.051685 -0.012932 0.069705 0.264971 6.607182 7 F 0.004336 0.002634 0.005994 -0.112621 0.276546 0.007671 8 H 0.004186 0.005393 -0.074915 0.447893 -0.037204 0.002186 9 H 0.007274 -0.029974 0.384799 -0.006703 -0.002470 0.000324 10 H -0.012130 0.362051 -0.048431 0.012676 0.002954 -0.003311 11 H 0.413101 -0.041363 0.006785 -0.001238 0.007664 -0.038166 7 8 9 10 11 1 C 0.004336 0.004186 0.007274 -0.012130 0.413101 2 N 0.002634 0.005393 -0.029974 0.362051 -0.041363 3 C 0.005994 -0.074915 0.384799 -0.048431 0.006785 4 C -0.112621 0.447893 -0.006703 0.012676 -0.001238 5 C 0.276546 -0.037204 -0.002470 0.002954 0.007664 6 N 0.007671 0.002186 0.000324 -0.003311 -0.038166 7 F 9.022819 0.002026 -0.000138 0.000001 -0.000070 8 H 0.002026 0.466784 -0.003413 -0.000001 0.000049 9 H -0.000138 -0.003413 0.447743 -0.002498 -0.000075 10 H 0.000001 -0.000001 -0.002498 0.352870 0.000142 11 H -0.000070 0.000049 -0.000075 0.000142 0.431380 Mulliken charges: 1 1 C 0.246697 2 N -0.259971 3 C 0.070400 4 C 0.121030 5 C 0.344543 6 N -0.263115 7 F -0.209199 8 H 0.187017 9 H 0.205130 10 H 0.335676 11 H 0.221790 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.468487 2 N 0.075705 3 C 0.275531 4 C 0.308047 5 C 0.344543 6 N -0.263115 7 F -0.209199 Electronic spatial extent (au): = 668.4203 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1506 Y= -7.3706 Z= 0.0000 Tot= 7.6780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0528 YY= -20.2387 ZZ= -38.8933 XY= -3.4234 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3422 YY= 8.1562 ZZ= -10.4984 XY= -3.4234 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.6723 YYY= -42.0176 ZZZ= 0.0000 XYY= -0.0536 XXY= -12.8102 XXZ= 0.0000 XZZ= 0.8271 YZZ= 4.9073 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -209.7099 YYYY= -351.3775 ZZZZ= -37.0700 XXXY= -14.2934 XXXZ= 0.0000 YYYX= -1.3042 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -92.7763 XXZZ= -53.8217 YYZZ= -88.0458 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6774 N-N= 2.708337304959D+02 E-N=-1.382598995540D+03 KE= 3.611989056547D+02 Symmetry A' KE= 3.468027708216D+02 Symmetry A" KE= 1.439613483313D+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 0.092215487 0.000000000 0.023988531 2 7 0.020371616 -0.000000000 -0.013905133 3 6 -0.006505853 -0.000000000 -0.048599782 4 6 -0.014053002 -0.000000000 -0.007916116 5 6 -0.023814555 -0.000000000 -0.032661083 6 7 0.001556111 0.000000000 0.053376604 7 9 -0.096135652 -0.000000000 0.048788460 8 1 -0.005364182 -0.000000000 -0.000697802 9 1 -0.006931414 -0.000000000 -0.006117648 10 1 0.032978725 -0.000000000 -0.018834331 11 1 0.005682719 0.000000000 0.002578299 ------------------------------------------------------------------- Cartesian Forces: Max 0.096135652 RMS 0.030179091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107650119 RMS 0.031312531 Search for a local minimum. Step number 1 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01368 0.01368 0.01368 0.01451 0.01562 Eigenvalues --- 0.01635 0.01700 0.01765 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22408 0.24404 Eigenvalues --- 0.25000 0.33450 0.34813 0.34813 0.34813 Eigenvalues --- 0.37230 0.38533 0.38985 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 RFO step: Lambda=-9.76366975D-02 EMin= 1.36769236D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.654 Iteration 1 RMS(Cart)= 0.06756435 RMS(Int)= 0.00070144 Iteration 2 RMS(Cart)= 0.00089136 RMS(Int)= 0.00003415 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00003414 ClnCor: largest displacement from symmetrization is 4.87D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.05893 0.00000 -0.07608 -0.07609 2.61583 R2 2.69191 -0.09558 0.00000 -0.12332 -0.12328 2.56864 R3 2.05980 -0.00621 0.00000 -0.00911 -0.00911 2.05070 R4 2.69191 -0.06469 0.00000 -0.08123 -0.08128 2.61063 R5 2.02201 -0.03798 0.00000 -0.05282 -0.05282 1.96919 R6 2.69191 -0.05422 0.00000 -0.06659 -0.06663 2.62528 R7 2.05980 -0.00612 0.00000 -0.00897 -0.00897 2.05083 R8 2.69191 -0.03714 0.00000 -0.04572 -0.04571 2.64621 R9 2.05980 -0.00499 0.00000 -0.00732 -0.00732 2.05248 R10 2.69191 -0.09125 0.00000 -0.11646 -0.11641 2.57550 R11 2.81569 -0.10765 0.00000 -0.16282 -0.16282 2.65287 A1 2.09440 0.01717 0.00000 0.03000 0.03003 2.12442 A2 2.09440 -0.00796 0.00000 -0.01341 -0.01342 2.08097 A3 2.09440 -0.00921 0.00000 -0.01659 -0.01661 2.07779 A4 2.09440 0.00571 0.00000 0.01133 0.01126 2.10566 A5 2.09440 -0.00267 0.00000 -0.00521 -0.00517 2.08922 A6 2.09440 -0.00303 0.00000 -0.00612 -0.00609 2.08831 A7 2.09440 -0.01168 0.00000 -0.01855 -0.01865 2.07575 A8 2.09440 -0.00130 0.00000 -0.00884 -0.00879 2.08561 A9 2.09440 0.01298 0.00000 0.02738 0.02743 2.12183 A10 2.09440 -0.02081 0.00000 -0.03633 -0.03638 2.05802 A11 2.09440 0.00826 0.00000 0.01274 0.01276 2.10715 A12 2.09440 0.01255 0.00000 0.02360 0.02362 2.11801 A13 2.09440 0.03117 0.00000 0.06003 0.06009 2.15448 A14 2.09440 -0.00740 0.00000 -0.01462 -0.01465 2.07975 A15 2.09440 -0.02377 0.00000 -0.04541 -0.04544 2.04896 A16 2.09440 -0.02156 0.00000 -0.04648 -0.04635 2.04804 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.107650 0.000450 NO RMS Force 0.031313 0.000300 NO Maximum Displacement 0.298971 0.001800 NO RMS Displacement 0.067423 0.001200 NO Predicted change in Energy=-4.735486D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072520 -0.000000 0.016782 2 7 0 0.059520 0.000000 1.400957 3 6 0 1.241403 0.000000 2.116263 4 6 0 2.445910 0.000000 1.424059 5 6 0 2.397792 -0.000000 0.024575 6 7 0 1.235402 -0.000000 -0.686998 7 9 0 3.599476 -0.000000 -0.701181 8 1 0 3.392306 0.000000 1.956977 9 1 0 1.209456 0.000000 3.201046 10 1 0 -0.850414 0.000000 1.908782 11 1 0 -0.869455 -0.000000 -0.522014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.384236 0.000000 3 C 2.402937 1.381488 0.000000 4 C 2.759241 2.386502 1.389239 0.000000 5 C 2.325286 2.713291 2.390062 1.400312 0.000000 6 N 1.359265 2.396300 2.803267 2.433494 1.362897 7 F 3.599290 4.117071 3.674030 2.418131 1.403839 8 H 3.845171 3.378849 2.156794 1.086125 2.173301 9 H 3.381148 2.136041 1.085253 2.164833 3.391477 10 H 2.105106 1.042049 2.102081 3.331773 3.755141 11 H 1.085181 2.135606 3.378791 3.844327 3.312652 6 7 8 9 10 6 N 0.000000 7 F 2.364116 0.000000 8 H 3.412161 2.666219 0.000000 9 H 3.888130 4.575977 2.512478 0.000000 10 H 3.329970 5.158820 4.242994 2.431668 0.000000 11 H 2.111313 4.472521 4.930315 4.264159 2.430871 11 11 H 0.000000 Stoichiometry C4H4FN2(1+) Framework group CS[SG(C4H4FN2)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233589 -1.024692 0.000000 2 7 0 0.064660 -1.766118 0.000000 3 6 0 -1.166598 -1.139610 0.000000 4 6 0 -1.214184 0.248814 0.000000 5 6 0 0.000000 0.946402 -0.000000 6 7 0 1.217801 0.334481 -0.000000 7 9 0 -0.017595 2.350131 -0.000000 8 1 0 -2.166254 0.771527 -0.000000 9 1 0 -2.071211 -1.739152 0.000000 10 1 0 0.113430 -2.807025 0.000000 11 1 0 2.188320 -1.540548 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8121417 2.4863204 1.7413885 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 167 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 153 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 280.8496129858 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 2.79D-05 NBF= 153 60 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 153 60 Initial guess from the checkpoint file: "/scratch/webmo-1704971/324275/Gau-83693.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999912 0.000000 -0.000000 -0.013253 Ang= -1.52 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 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=394553942. 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) = -364.008429468 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0056 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 0.046010008 -0.000000000 0.006950840 2 7 0.006572793 -0.000000000 -0.007598857 3 6 -0.003026711 -0.000000000 -0.022921482 4 6 -0.002889790 0.000000000 0.002020447 5 6 0.006811296 -0.000000000 -0.037419919 6 7 -0.000017455 0.000000000 0.035928535 7 9 -0.063747399 0.000000000 0.035040272 8 1 -0.002556061 0.000000000 -0.001441015 9 1 -0.004829511 0.000000000 -0.002818316 10 1 0.016836199 -0.000000000 -0.010321117 11 1 0.000836631 0.000000000 0.002580612 ------------------------------------------------------------------- Cartesian Forces: Max 0.063747399 RMS 0.018487869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072682680 RMS 0.016807980 Search for a local minimum. Step number 2 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.98D-02 DEPred=-4.74D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.05D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01368 0.01368 0.01368 0.01453 0.01567 Eigenvalues --- 0.01638 0.01695 0.01765 0.15898 0.16000 Eigenvalues --- 0.16000 0.16037 0.21991 0.22238 0.24948 Eigenvalues --- 0.25629 0.26998 0.34811 0.34813 0.34836 Eigenvalues --- 0.37231 0.37959 0.38691 0.41700 0.41790 Eigenvalues --- 0.41790 0.46302 RFO step: Lambda=-4.87151729D-03 EMin= 1.36769236D-02 Quartic linear search produced a step of 0.80227. Iteration 1 RMS(Cart)= 0.05561549 RMS(Int)= 0.00376440 Iteration 2 RMS(Cart)= 0.00372046 RMS(Int)= 0.00006509 Iteration 3 RMS(Cart)= 0.00000604 RMS(Int)= 0.00006496 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006496 ClnCor: largest displacement from symmetrization is 3.86D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61583 -0.03056 -0.06104 -0.00650 -0.06752 2.54831 R2 2.56864 -0.04909 -0.09890 -0.00830 -0.10710 2.46154 R3 2.05070 -0.00201 -0.00731 0.00584 -0.00147 2.04923 R4 2.61063 -0.02846 -0.06521 0.01509 -0.05019 2.56044 R5 1.96919 -0.01973 -0.04238 -0.00307 -0.04544 1.92374 R6 2.62528 -0.02191 -0.05346 0.02147 -0.03208 2.59320 R7 2.05083 -0.00267 -0.00720 0.00219 -0.00500 2.04583 R8 2.64621 -0.01207 -0.03667 0.02733 -0.00936 2.63684 R9 2.05248 -0.00293 -0.00588 -0.00204 -0.00791 2.04457 R10 2.57550 -0.04583 -0.09340 -0.00299 -0.09631 2.47919 R11 2.65287 -0.07268 -0.13063 -0.09406 -0.22468 2.42819 A1 2.12442 0.00681 0.02409 -0.02107 0.00313 2.12755 A2 2.08097 -0.00527 -0.01077 -0.01385 -0.02467 2.05630 A3 2.07779 -0.00153 -0.01332 0.03492 0.02154 2.09933 A4 2.10566 0.00318 0.00904 0.00017 0.00915 2.11480 A5 2.08922 -0.00239 -0.00415 -0.00992 -0.01404 2.07518 A6 2.08831 -0.00079 -0.00488 0.00974 0.00489 2.09320 A7 2.07575 -0.00494 -0.01496 0.01199 -0.00316 2.07259 A8 2.08561 -0.00256 -0.00705 -0.01601 -0.02297 2.06264 A9 2.12183 0.00751 0.02201 0.00402 0.02612 2.14795 A10 2.05802 -0.01267 -0.02918 -0.00933 -0.03866 2.01936 A11 2.10715 0.00634 0.01024 0.01816 0.02847 2.13562 A12 2.11801 0.00633 0.01895 -0.00883 0.01019 2.12820 A13 2.15448 0.01241 0.04820 -0.02920 0.01905 2.17353 A14 2.07975 -0.00228 -0.01175 0.01144 -0.00034 2.07941 A15 2.04896 -0.01013 -0.03645 0.01776 -0.01871 2.03025 A16 2.04804 -0.00478 -0.03719 0.04743 0.01049 2.05853 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.072683 0.000450 NO RMS Force 0.016808 0.000300 NO Maximum Displacement 0.286191 0.001800 NO RMS Displacement 0.058198 0.001200 NO Predicted change in Energy=-2.078371D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124777 0.000000 0.027153 2 7 0 0.102494 0.000000 1.375475 3 6 0 1.250079 0.000000 2.095807 4 6 0 2.448738 -0.000000 1.427737 5 6 0 2.365205 -0.000000 0.034881 6 7 0 1.241864 -0.000000 -0.642814 7 9 0 3.448030 -0.000000 -0.656903 8 1 0 3.399521 -0.000000 1.944072 9 1 0 1.175772 0.000000 3.175860 10 1 0 -0.796745 0.000000 1.852652 11 1 0 -0.825820 0.000000 -0.494671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.348507 0.000000 3 C 2.354917 1.354928 0.000000 4 C 2.713380 2.346827 1.372262 0.000000 5 C 2.240441 2.630030 2.343272 1.395358 0.000000 6 N 1.302589 2.317684 2.738634 2.396607 1.311933 7 F 3.392925 3.914483 3.522556 2.311776 1.284942 8 H 3.794538 3.345697 2.154790 1.081938 2.171363 9 H 3.319480 2.096023 1.082606 2.162494 3.358646 10 H 2.044908 1.018002 2.061217 3.273181 3.647221 11 H 1.084405 2.087873 3.319628 3.797154 3.234666 6 7 8 9 10 6 N 0.000000 7 F 2.206211 0.000000 8 H 3.368599 2.601428 0.000000 9 H 3.819246 4.455697 2.542117 0.000000 10 H 3.222309 4.931124 4.197261 2.375227 0.000000 11 H 2.072984 4.276928 4.878624 4.180810 2.347503 11 11 H 0.000000 Stoichiometry C4H4FN2(1+) Framework group CS[SG(C4H4FN2)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206419 -0.956897 0.000000 2 7 0 0.079702 -1.697828 -0.000000 3 6 0 -1.143220 -1.114482 -0.000000 4 6 0 -1.220996 0.255574 -0.000000 5 6 0 -0.000000 0.930994 0.000000 6 7 0 1.173931 0.345287 0.000000 7 9 0 0.004287 2.215928 0.000000 8 1 0 -2.166243 0.781973 -0.000000 9 1 0 -2.015522 -1.755672 -0.000000 10 1 0 0.158329 -2.712789 -0.000000 11 1 0 2.156202 -1.480201 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0218294 2.7287346 1.8778189 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 167 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 153 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 290.3621310386 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 2.57D-05 NBF= 153 60 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 153 60 Initial guess from the checkpoint file: "/scratch/webmo-1704971/324275/Gau-83693.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.000000 -0.000000 -0.001914 Ang= -0.22 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 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=394553942. 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) = -364.023874189 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0033 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 -0.002771118 0.000000000 0.000921152 2 7 -0.002599873 0.000000000 0.002643176 3 6 0.005137805 -0.000000000 -0.000325883 4 6 -0.003685085 0.000000000 0.006247694 5 6 -0.002228513 0.000000000 0.007172447 6 7 -0.006880397 -0.000000000 -0.008210140 7 9 0.014341258 -0.000000000 -0.008321254 8 1 -0.000732449 0.000000000 0.000033599 9 1 -0.001869455 0.000000000 -0.000725496 10 1 0.001438325 -0.000000000 0.000016241 11 1 -0.000150498 0.000000000 0.000548465 ------------------------------------------------------------------- Cartesian Forces: Max 0.014341258 RMS 0.004098828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016565440 RMS 0.003291372 Search for a local minimum. Step number 3 out of a maximum of 57 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= -1.54D-02 DEPred=-2.08D-02 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 8.4853D-01 8.8699D-01 Trust test= 7.43D-01 RLast= 2.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01368 0.01368 0.01368 0.01451 0.01574 Eigenvalues --- 0.01640 0.01691 0.01765 0.15900 0.16000 Eigenvalues --- 0.16004 0.16043 0.21997 0.22474 0.24971 Eigenvalues --- 0.25566 0.34757 0.34813 0.34833 0.35266 Eigenvalues --- 0.37031 0.37729 0.39714 0.41607 0.41790 Eigenvalues --- 0.41874 0.54554 RFO step: Lambda=-4.26734724D-04 EMin= 1.36769236D-02 Quartic linear search produced a step of -0.11387. Iteration 1 RMS(Cart)= 0.00966115 RMS(Int)= 0.00003607 Iteration 2 RMS(Cart)= 0.00003917 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 ClnCor: largest displacement from symmetrization is 2.68D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54831 0.00197 0.00769 -0.00720 0.00049 2.54880 R2 2.46154 0.00469 0.01220 -0.00706 0.00513 2.46667 R3 2.04923 -0.00013 0.00017 -0.00098 -0.00081 2.04842 R4 2.56044 0.00020 0.00572 -0.00966 -0.00395 2.55650 R5 1.92374 -0.00126 0.00517 -0.01079 -0.00561 1.91813 R6 2.59320 -0.00244 0.00365 -0.01210 -0.00844 2.58475 R7 2.04583 -0.00060 0.00057 -0.00257 -0.00200 2.04383 R8 2.63684 0.00581 0.00107 0.00980 0.01087 2.64772 R9 2.04457 -0.00063 0.00090 -0.00290 -0.00200 2.04257 R10 2.47919 0.01128 0.01097 0.00899 0.01996 2.49915 R11 2.42819 0.01657 0.02559 0.00886 0.03444 2.46263 A1 2.12755 0.00086 -0.00036 0.00549 0.00513 2.13268 A2 2.05630 -0.00099 0.00281 -0.00943 -0.00662 2.04968 A3 2.09933 0.00014 -0.00245 0.00394 0.00149 2.10082 A4 2.11480 0.00089 -0.00104 0.00275 0.00171 2.11651 A5 2.07518 0.00022 0.00160 0.00082 0.00242 2.07761 A6 2.09320 -0.00111 -0.00056 -0.00358 -0.00413 2.08907 A7 2.07259 0.00164 0.00036 0.00206 0.00242 2.07501 A8 2.06264 -0.00278 0.00262 -0.01758 -0.01497 2.04767 A9 2.14795 0.00114 -0.00297 0.01552 0.01255 2.16050 A10 2.01936 0.00173 0.00440 -0.00119 0.00322 2.02258 A11 2.13562 -0.00125 -0.00324 -0.00062 -0.00386 2.13176 A12 2.12820 -0.00048 -0.00116 0.00181 0.00065 2.12885 A13 2.17353 -0.00292 -0.00217 -0.00203 -0.00419 2.16934 A14 2.07941 0.00060 0.00004 0.00019 0.00022 2.07963 A15 2.03025 0.00232 0.00213 0.00184 0.00397 2.03422 A16 2.05853 -0.00220 -0.00119 -0.00709 -0.00828 2.05025 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.016565 0.000450 NO RMS Force 0.003291 0.000300 NO Maximum Displacement 0.040927 0.001800 NO RMS Displacement 0.009657 0.001200 NO Predicted change in Energy=-5.797317D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122510 0.000000 0.028393 2 7 0 0.104447 0.000000 1.377037 3 6 0 1.251287 0.000000 2.094624 4 6 0 2.446703 0.000000 1.429915 5 6 0 2.368715 -0.000000 0.030977 6 7 0 1.236342 -0.000000 -0.652196 7 9 0 3.469688 -0.000000 -0.666236 8 1 0 3.394040 0.000000 1.950352 9 1 0 1.162448 0.000000 3.172520 10 1 0 -0.789511 0.000000 1.857794 11 1 0 -0.832753 0.000000 -0.483930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.348765 0.000000 3 C 2.354453 1.352839 0.000000 4 C 2.714063 2.342853 1.367793 0.000000 5 C 2.246207 2.634158 2.346761 1.401111 0.000000 6 N 1.305306 2.323569 2.746861 2.408353 1.322496 7 F 3.418495 3.936980 3.541702 2.332455 1.303168 8 H 3.794315 3.339178 2.147604 1.080879 2.176072 9 H 3.311646 2.084016 1.081550 2.164713 3.365170 10 H 2.044136 1.015031 2.054494 3.264378 3.648514 11 H 1.083976 2.083637 3.315444 3.797057 3.242611 6 7 8 9 10 6 N 0.000000 7 F 2.233390 0.000000 8 H 3.380668 2.617681 0.000000 9 H 3.825430 4.478772 2.544346 0.000000 10 H 3.225544 4.950909 4.184575 2.353433 0.000000 11 H 2.075926 4.306301 4.877654 4.165388 2.342124 11 11 H 0.000000 Stoichiometry C4H4FN2(1+) Framework group CS[SG(C4H4FN2)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206962 -0.962247 -0.000000 2 7 0 0.078413 -1.700855 -0.000000 3 6 0 -1.142345 -1.117824 0.000000 4 6 0 -1.222516 0.247618 0.000000 5 6 0 0.000000 0.932136 0.000000 6 7 0 1.183953 0.342856 -0.000000 7 9 0 -0.002083 2.235302 0.000000 8 1 0 -2.169875 0.768014 0.000000 9 1 0 -2.004424 -1.770946 0.000000 10 1 0 0.152146 -2.713205 -0.000000 11 1 0 2.151725 -1.493685 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9994679 2.6993506 1.8617089 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 167 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 153 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 289.3203630483 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 2.58D-05 NBF= 153 60 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 153 60 Initial guess from the checkpoint file: "/scratch/webmo-1704971/324275/Gau-83693.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000517 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 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=394553942. 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) = -364.024316011 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0035 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 -0.001561901 0.000000000 0.000166945 2 7 -0.000918281 -0.000000000 -0.000395206 3 6 0.001139452 0.000000000 0.001435307 4 6 0.000737048 -0.000000000 -0.001100193 5 6 0.001387909 -0.000000000 -0.000734584 6 7 0.002647590 -0.000000000 -0.001272843 7 9 -0.002519484 0.000000000 0.001412983 8 1 0.000213228 -0.000000000 -0.000066396 9 1 -0.000056773 0.000000000 0.000209921 10 1 -0.001041455 0.000000000 0.000644028 11 1 -0.000027332 -0.000000000 -0.000299962 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647590 RMS 0.000948784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002884500 RMS 0.000707355 Search for a local minimum. Step number 4 out of a maximum of 57 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= -4.42D-04 DEPred=-5.80D-04 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 4.97D-02 DXNew= 1.4270D+00 1.4909D-01 Trust test= 7.62D-01 RLast= 4.97D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01368 0.01368 0.01368 0.01452 0.01577 Eigenvalues --- 0.01640 0.01691 0.01765 0.15157 0.16002 Eigenvalues --- 0.16004 0.16055 0.21985 0.22463 0.24960 Eigenvalues --- 0.25305 0.34693 0.34813 0.34831 0.35625 Eigenvalues --- 0.37440 0.38162 0.41317 0.41487 0.41779 Eigenvalues --- 0.49090 0.60086 RFO step: Lambda=-3.31181487D-05 EMin= 1.36769236D-02 Quartic linear search produced a step of -0.12366. Iteration 1 RMS(Cart)= 0.00204282 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 ClnCor: largest displacement from symmetrization is 8.18D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54880 0.00123 -0.00006 0.00313 0.00307 2.55187 R2 2.46667 0.00203 -0.00063 0.00541 0.00478 2.47145 R3 2.04842 0.00017 0.00010 0.00027 0.00037 2.04879 R4 2.55650 0.00207 0.00049 0.00401 0.00450 2.56100 R5 1.91813 0.00122 0.00069 0.00224 0.00293 1.92106 R6 2.58475 0.00098 0.00104 0.00077 0.00182 2.58657 R7 2.04383 0.00021 0.00025 0.00026 0.00051 2.04434 R8 2.64772 -0.00049 -0.00134 0.00016 -0.00118 2.64653 R9 2.04257 0.00015 0.00025 0.00015 0.00040 2.04296 R10 2.49915 -0.00071 -0.00247 0.00154 -0.00093 2.49823 R11 2.46263 -0.00288 -0.00426 -0.00103 -0.00529 2.45734 A1 2.13268 -0.00019 -0.00063 0.00065 0.00002 2.13270 A2 2.04968 0.00035 0.00082 0.00090 0.00172 2.05140 A3 2.10082 -0.00016 -0.00018 -0.00155 -0.00173 2.09909 A4 2.11651 -0.00050 -0.00021 -0.00093 -0.00114 2.11537 A5 2.07761 0.00032 -0.00030 0.00144 0.00114 2.07874 A6 2.08907 0.00018 0.00051 -0.00050 0.00001 2.08908 A7 2.07501 -0.00024 -0.00030 -0.00034 -0.00064 2.07437 A8 2.04767 0.00008 0.00185 -0.00157 0.00028 2.04795 A9 2.16050 0.00016 -0.00155 0.00191 0.00036 2.16086 A10 2.02258 0.00021 -0.00040 0.00108 0.00068 2.02326 A11 2.13176 0.00006 0.00048 -0.00013 0.00035 2.13211 A12 2.12885 -0.00027 -0.00008 -0.00095 -0.00103 2.12782 A13 2.16934 0.00085 0.00052 0.00171 0.00223 2.17157 A14 2.07963 -0.00023 -0.00003 -0.00051 -0.00053 2.07910 A15 2.03422 -0.00061 -0.00049 -0.00121 -0.00170 2.03252 A16 2.05025 -0.00013 0.00102 -0.00216 -0.00114 2.04911 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002885 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.006206 0.001800 NO RMS Displacement 0.002043 0.001200 NO Predicted change in Energy=-2.502836D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121783 0.000000 0.027476 2 7 0 0.102801 0.000000 1.377732 3 6 0 1.252006 0.000000 2.096032 4 6 0 2.447516 0.000000 1.429514 5 6 0 2.368943 -0.000000 0.031235 6 7 0 1.238214 -0.000000 -0.653707 7 9 0 3.467615 -0.000000 -0.664382 8 1 0 3.395800 0.000000 1.948658 9 1 0 1.163966 0.000000 3.174261 10 1 0 -0.792298 0.000000 1.859646 11 1 0 -0.832430 -0.000000 -0.487215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.350390 0.000000 3 C 2.357186 1.355222 0.000000 4 C 2.715648 2.345287 1.368755 0.000000 5 C 2.247163 2.635993 2.347539 1.400485 0.000000 6 N 1.307833 2.327211 2.749774 2.408780 1.322004 7 F 3.416615 3.936014 3.539606 2.329163 1.300370 8 H 3.796067 3.342125 2.148854 1.081089 2.175074 9 H 3.314876 2.086525 1.081818 2.166020 3.366094 10 H 2.047533 1.016584 2.057925 3.268242 3.651922 11 H 1.084172 2.086309 3.319343 3.798933 3.243082 6 7 8 9 10 6 N 0.000000 7 F 2.229426 0.000000 8 H 3.380456 2.614026 0.000000 9 H 3.828689 4.476827 2.546210 0.000000 10 H 3.231087 4.951522 4.189044 2.356943 0.000000 11 H 2.077327 4.303693 4.879693 4.170372 2.347204 11 11 H 0.000000 Stoichiometry C4H4FN2(1+) Framework group CS[SG(C4H4FN2)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207953 -0.962406 -0.000000 2 7 0 0.078335 -1.702349 -0.000000 3 6 0 -1.144134 -1.117373 0.000000 4 6 0 -1.222458 0.249139 0.000000 5 6 0 0.000000 0.932479 0.000000 6 7 0 1.184405 0.345215 -0.000000 7 9 0 -0.001844 2.232848 0.000000 8 1 0 -2.169093 0.771286 0.000000 9 1 0 -2.007101 -1.769767 0.000000 10 1 0 0.151429 -2.716302 -0.000000 11 1 0 2.154007 -1.491945 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9917709 2.7006906 1.8616038 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 167 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 153 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 289.2546871060 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 2.58D-05 NBF= 153 60 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 153 60 Initial guess from the checkpoint file: "/scratch/webmo-1704971/324275/Gau-83693.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000068 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=394553942. 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) = -364.024339119 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0036 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 0.000400250 0.000000000 0.000384191 2 7 -0.000137936 -0.000000000 -0.000626590 3 6 0.000476412 -0.000000000 0.000027725 4 6 -0.000369658 0.000000000 0.000207186 5 6 0.000045662 -0.000000000 -0.000209281 6 7 -0.000462300 0.000000000 0.000287859 7 9 -0.000056248 0.000000000 0.000072028 8 1 0.000042907 -0.000000000 -0.000046771 9 1 -0.000118045 0.000000000 -0.000014885 10 1 0.000118844 -0.000000000 -0.000054305 11 1 0.000060111 -0.000000000 -0.000027156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626590 RMS 0.000214418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000563916 RMS 0.000133826 Search for a local minimum. Step number 5 out of a maximum of 57 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= -2.31D-05 DEPred=-2.50D-05 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 1.4270D+00 3.2233D-02 Trust test= 9.23D-01 RLast= 1.07D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01368 0.01368 0.01368 0.01452 0.01577 Eigenvalues --- 0.01640 0.01691 0.01765 0.14491 0.15733 Eigenvalues --- 0.16006 0.16083 0.21975 0.22379 0.24917 Eigenvalues --- 0.25456 0.34483 0.34813 0.34826 0.35265 Eigenvalues --- 0.37366 0.39191 0.40320 0.41446 0.41533 Eigenvalues --- 0.54497 0.62798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.86369078D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95133 0.04867 Iteration 1 RMS(Cart)= 0.00036647 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.44D-15 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55187 -0.00056 -0.00015 -0.00098 -0.00113 2.55074 R2 2.47145 -0.00052 -0.00023 -0.00068 -0.00091 2.47054 R3 2.04879 -0.00004 -0.00002 -0.00006 -0.00008 2.04871 R4 2.56100 0.00010 -0.00022 0.00065 0.00044 2.56143 R5 1.92106 -0.00013 -0.00014 -0.00008 -0.00023 1.92084 R6 2.58657 -0.00032 -0.00009 -0.00050 -0.00059 2.58598 R7 2.04434 -0.00001 -0.00002 0.00003 0.00000 2.04434 R8 2.64653 0.00006 0.00006 0.00023 0.00029 2.64682 R9 2.04296 0.00002 -0.00002 0.00006 0.00004 2.04300 R10 2.49823 -0.00006 0.00005 -0.00001 0.00003 2.49826 R11 2.45734 -0.00009 0.00026 -0.00059 -0.00033 2.45701 A1 2.13270 0.00010 -0.00000 0.00022 0.00022 2.13292 A2 2.05140 0.00000 -0.00008 0.00024 0.00016 2.05156 A3 2.09909 -0.00010 0.00008 -0.00046 -0.00037 2.09871 A4 2.11537 0.00010 0.00006 0.00021 0.00026 2.11563 A5 2.07874 -0.00004 -0.00006 -0.00001 -0.00006 2.07868 A6 2.08908 -0.00006 -0.00000 -0.00020 -0.00020 2.08888 A7 2.07437 -0.00011 0.00003 -0.00038 -0.00034 2.07402 A8 2.04795 -0.00007 -0.00001 -0.00064 -0.00065 2.04730 A9 2.16086 0.00018 -0.00002 0.00102 0.00100 2.16186 A10 2.02326 -0.00004 -0.00003 0.00008 0.00005 2.02330 A11 2.13211 0.00008 -0.00002 0.00041 0.00039 2.13250 A12 2.12782 -0.00004 0.00005 -0.00049 -0.00044 2.12738 A13 2.17157 -0.00006 -0.00011 -0.00011 -0.00022 2.17135 A14 2.07910 -0.00001 0.00003 -0.00007 -0.00005 2.07905 A15 2.03252 0.00007 0.00008 0.00018 0.00026 2.03278 A16 2.04911 0.00001 0.00006 -0.00002 0.00004 2.04914 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D15 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D20 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000564 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.001304 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-9.318494D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121995 0.000000 0.027771 2 7 0 0.103052 0.000000 1.377430 3 6 0 1.252279 0.000000 2.096129 4 6 0 2.447446 0.000000 1.429639 5 6 0 2.368783 -0.000000 0.031211 6 7 0 1.237852 -0.000000 -0.653429 7 9 0 3.467299 -0.000000 -0.664324 8 1 0 3.396007 0.000000 1.948320 9 1 0 1.163276 0.000000 3.174280 10 1 0 -0.791960 0.000000 1.859251 11 1 0 -0.832114 0.000000 -0.487029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.349792 0.000000 3 C 2.357042 1.355452 0.000000 4 C 2.715319 2.344975 1.368442 0.000000 5 C 2.246791 2.635497 2.347439 1.400639 0.000000 6 N 1.307352 2.326405 2.749596 2.408795 1.322020 7 F 3.416146 3.935342 3.539268 2.329116 1.300195 8 H 3.795742 3.342075 2.148817 1.081109 2.174970 9 H 3.314330 2.086323 1.081818 2.166302 3.366323 10 H 2.046859 1.016463 2.057917 3.267770 3.651305 11 H 1.084132 2.085844 3.319247 3.798570 3.242578 6 7 8 9 10 6 N 0.000000 7 F 2.229474 0.000000 8 H 3.380344 2.613617 0.000000 9 H 3.828435 4.476986 2.547168 0.000000 10 H 3.230123 4.950729 4.188913 2.356320 0.000000 11 H 2.076643 4.303067 4.879336 4.169743 2.346624 11 11 H 0.000000 Stoichiometry C4H4FN2(1+) Framework group CS[SG(C4H4FN2)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207753 -0.962153 0.000000 2 7 0 0.078723 -1.701903 0.000000 3 6 0 -1.144178 -1.117296 -0.000000 4 6 0 -1.222536 0.248901 -0.000000 5 6 0 0.000000 0.932418 -0.000000 6 7 0 1.184341 0.344989 0.000000 7 9 0 -0.002013 2.232611 -0.000000 8 1 0 -2.169001 0.771394 -0.000000 9 1 0 -2.006469 -1.770583 -0.000000 10 1 0 0.151993 -2.715722 0.000000 11 1 0 2.153918 -1.491411 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9922518 2.7014956 1.8620327 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 167 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 153 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 289.2873099537 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 2.58D-05 NBF= 153 60 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 153 60 Initial guess from the checkpoint file: "/scratch/webmo-1704971/324275/Gau-83693.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000045 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=394553942. 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) = -364.024340159 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0036 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 -0.000045959 0.000000000 0.000181071 2 7 -0.000055843 -0.000000000 -0.000123535 3 6 0.000115125 0.000000000 0.000026209 4 6 -0.000101971 0.000000000 0.000064073 5 6 -0.000101665 -0.000000000 -0.000083950 6 7 0.000132991 -0.000000000 -0.000006031 7 9 0.000033731 -0.000000000 -0.000005516 8 1 0.000020592 -0.000000000 -0.000022748 9 1 -0.000033033 -0.000000000 -0.000012966 10 1 0.000034601 0.000000000 0.000001525 11 1 0.000001432 -0.000000000 -0.000018132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181071 RMS 0.000060735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103175 RMS 0.000029687 Search for a local minimum. Step number 6 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.04D-06 DEPred=-9.32D-07 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-03 DXNew= 1.4270D+00 6.8646D-03 Trust test= 1.12D+00 RLast= 2.29D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01368 0.01368 0.01368 0.01452 0.01577 Eigenvalues --- 0.01640 0.01691 0.01765 0.12690 0.15321 Eigenvalues --- 0.16038 0.16093 0.21645 0.22289 0.24843 Eigenvalues --- 0.25412 0.34331 0.34732 0.34832 0.35107 Eigenvalues --- 0.36408 0.37521 0.39218 0.41469 0.45237 Eigenvalues --- 0.55423 0.62618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.64246935D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30925 -0.29049 -0.01877 Iteration 1 RMS(Cart)= 0.00013733 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.44D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55074 -0.00010 -0.00029 -0.00006 -0.00035 2.55039 R2 2.47054 0.00007 -0.00019 0.00039 0.00020 2.47073 R3 2.04871 0.00001 -0.00002 0.00004 0.00002 2.04874 R4 2.56143 0.00002 0.00022 -0.00006 0.00016 2.56159 R5 1.92084 -0.00003 -0.00002 -0.00007 -0.00009 1.92075 R6 2.58598 -0.00006 -0.00015 -0.00005 -0.00020 2.58578 R7 2.04434 -0.00001 0.00001 -0.00004 -0.00003 2.04431 R8 2.64682 0.00003 0.00007 0.00007 0.00014 2.64696 R9 2.04300 0.00001 0.00002 0.00001 0.00003 2.04303 R10 2.49826 -0.00010 -0.00001 -0.00025 -0.00026 2.49800 R11 2.45701 0.00003 -0.00020 0.00024 0.00004 2.45705 A1 2.13292 0.00002 0.00007 0.00004 0.00010 2.13302 A2 2.05156 0.00001 0.00008 0.00002 0.00010 2.05165 A3 2.09871 -0.00003 -0.00015 -0.00005 -0.00020 2.09851 A4 2.11563 0.00000 0.00006 -0.00003 0.00003 2.11567 A5 2.07868 0.00001 0.00000 0.00012 0.00012 2.07880 A6 2.08888 -0.00002 -0.00006 -0.00009 -0.00015 2.08872 A7 2.07402 -0.00002 -0.00012 -0.00002 -0.00014 2.07388 A8 2.04730 -0.00002 -0.00020 -0.00009 -0.00029 2.04701 A9 2.16186 0.00005 0.00032 0.00011 0.00043 2.16229 A10 2.02330 0.00002 0.00003 0.00010 0.00012 2.02343 A11 2.13250 0.00002 0.00013 0.00008 0.00021 2.13271 A12 2.12738 -0.00004 -0.00016 -0.00017 -0.00033 2.12705 A13 2.17135 -0.00000 -0.00003 -0.00000 -0.00003 2.17132 A14 2.07905 -0.00002 -0.00002 -0.00005 -0.00008 2.07897 A15 2.03278 0.00002 0.00005 0.00006 0.00010 2.03289 A16 2.04914 -0.00002 -0.00001 -0.00008 -0.00009 2.04905 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D17 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000588 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-8.207476D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3498 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3074 -DE/DX = 0.0001 ! ! R3 R(1,11) 1.0841 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3555 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0165 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3684 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0818 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4006 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0811 -DE/DX = 0.0 ! ! R10 R(5,6) 1.322 -DE/DX = -0.0001 ! ! R11 R(5,7) 1.3002 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.207 -DE/DX = 0.0 ! ! A2 A(2,1,11) 117.5455 -DE/DX = 0.0 ! ! A3 A(6,1,11) 120.2475 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2167 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.0995 -DE/DX = 0.0 ! ! A6 A(3,2,10) 119.6838 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.8327 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.3017 -DE/DX = 0.0 ! ! A9 A(4,3,9) 123.8656 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.9268 -DE/DX = 0.0 ! ! A11 A(3,4,8) 122.1834 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.8898 -DE/DX = 0.0 ! ! A13 A(4,5,6) 124.4093 -DE/DX = 0.0 ! ! A14 A(4,5,7) 119.1207 -DE/DX = 0.0 ! ! A15 A(6,5,7) 116.47 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.4073 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,10) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(11,1,6,5) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D9 D(10,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(10,2,3,9) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D13 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(9,3,4,8) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,7) 180.0 -DE/DX = 0.0 ! ! D17 D(8,4,5,6) 180.0 -DE/DX = 0.0 ! ! D18 D(8,4,5,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D20 D(7,5,6,1) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121995 -0.000000 0.027771 2 7 0 0.103052 0.000000 1.377430 3 6 0 1.252279 0.000000 2.096129 4 6 0 2.447446 0.000000 1.429639 5 6 0 2.368783 -0.000000 0.031211 6 7 0 1.237852 -0.000000 -0.653429 7 9 0 3.467299 -0.000000 -0.664324 8 1 0 3.396007 0.000000 1.948320 9 1 0 1.163276 0.000000 3.174280 10 1 0 -0.791960 0.000000 1.859251 11 1 0 -0.832114 -0.000000 -0.487029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.349792 0.000000 3 C 2.357042 1.355452 0.000000 4 C 2.715319 2.344975 1.368442 0.000000 5 C 2.246791 2.635497 2.347439 1.400639 0.000000 6 N 1.307352 2.326405 2.749596 2.408795 1.322020 7 F 3.416146 3.935342 3.539268 2.329116 1.300195 8 H 3.795742 3.342075 2.148817 1.081109 2.174970 9 H 3.314330 2.086323 1.081818 2.166302 3.366323 10 H 2.046859 1.016463 2.057917 3.267770 3.651305 11 H 1.084132 2.085844 3.319247 3.798570 3.242578 6 7 8 9 10 6 N 0.000000 7 F 2.229474 0.000000 8 H 3.380344 2.613617 0.000000 9 H 3.828435 4.476986 2.547168 0.000000 10 H 3.230123 4.950729 4.188913 2.356320 0.000000 11 H 2.076643 4.303067 4.879336 4.169743 2.346624 11 11 H 0.000000 Stoichiometry C4H4FN2(1+) Framework group CS[SG(C4H4FN2)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207753 -0.962153 -0.000000 2 7 0 0.078723 -1.701903 -0.000000 3 6 0 -1.144178 -1.117296 -0.000000 4 6 0 -1.222536 0.248901 0.000000 5 6 0 0.000000 0.932418 0.000000 6 7 0 1.184341 0.344989 0.000000 7 9 0 -0.002013 2.232611 0.000000 8 1 0 -2.169001 0.771394 0.000000 9 1 0 -2.006469 -1.770583 -0.000000 10 1 0 0.151993 -2.715722 -0.000000 11 1 0 2.153918 -1.491411 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9922518 2.7014956 1.8620327 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.91009 -14.63402 -14.55064 -10.53668 -10.49863 Alpha occ. eigenvalues -- -10.47554 -10.41988 -1.46535 -1.26350 -1.16101 Alpha occ. eigenvalues -- -1.04483 -0.92557 -0.91007 -0.82588 -0.79265 Alpha occ. eigenvalues -- -0.78094 -0.71181 -0.70050 -0.68306 -0.66526 Alpha occ. eigenvalues -- -0.66072 -0.61290 -0.55687 -0.51925 -0.51522 Alpha virt. eigenvalues -- -0.28405 -0.26629 -0.17994 -0.13339 -0.12907 Alpha virt. eigenvalues -- -0.11398 -0.11379 -0.09868 -0.09474 -0.08063 Alpha virt. eigenvalues -- -0.06113 -0.05748 -0.04805 -0.04167 -0.02736 Alpha virt. eigenvalues -- -0.01987 -0.01464 -0.00072 0.00189 0.01553 Alpha virt. eigenvalues -- 0.02592 0.02722 0.03569 0.04560 0.04820 Alpha virt. eigenvalues -- 0.06598 0.07478 0.08057 0.08349 0.09493 Alpha virt. eigenvalues -- 0.10641 0.11140 0.11915 0.14111 0.14681 Alpha virt. eigenvalues -- 0.15593 0.18254 0.21362 0.22776 0.25681 Alpha virt. eigenvalues -- 0.26261 0.26660 0.28762 0.32386 0.33055 Alpha virt. eigenvalues -- 0.34021 0.35442 0.37322 0.37998 0.38364 Alpha virt. eigenvalues -- 0.40870 0.42379 0.44260 0.45420 0.47710 Alpha virt. eigenvalues -- 0.50089 0.51073 0.52138 0.55191 0.56636 Alpha virt. eigenvalues -- 0.58375 0.58615 0.59599 0.61367 0.62517 Alpha virt. eigenvalues -- 0.62528 0.65373 0.65811 0.67865 0.71057 Alpha virt. eigenvalues -- 0.71089 0.74327 0.75488 0.81069 0.84090 Alpha virt. eigenvalues -- 0.88080 0.94429 0.97137 1.00176 1.03938 Alpha virt. eigenvalues -- 1.09222 1.09714 1.10219 1.13379 1.16113 Alpha virt. eigenvalues -- 1.16260 1.18377 1.19701 1.22116 1.23556 Alpha virt. eigenvalues -- 1.26185 1.27480 1.30201 1.31833 1.36431 Alpha virt. eigenvalues -- 1.43650 1.45697 1.49742 1.51082 1.54583 Alpha virt. eigenvalues -- 1.61461 1.63231 1.70881 1.71494 1.72894 Alpha virt. eigenvalues -- 1.80297 1.86670 1.87057 1.92116 1.98385 Alpha virt. eigenvalues -- 2.06516 2.15799 2.17695 2.21149 2.31611 Alpha virt. eigenvalues -- 2.37236 2.38523 2.47167 2.53057 2.53366 Alpha virt. eigenvalues -- 2.56295 2.57508 2.60268 2.61312 2.61923 Alpha virt. eigenvalues -- 2.68737 2.73308 2.78245 2.88520 2.89150 Alpha virt. eigenvalues -- 2.92046 2.95548 3.00363 3.03484 3.04758 Alpha virt. eigenvalues -- 3.07641 3.14075 3.18245 3.19080 3.24365 Alpha virt. eigenvalues -- 3.26432 3.30097 3.32895 3.35980 3.38125 Alpha virt. eigenvalues -- 3.38439 3.41243 3.45552 3.50419 3.51857 Alpha virt. eigenvalues -- 3.58050 3.62777 3.67114 3.71496 3.72344 Alpha virt. eigenvalues -- 3.75949 3.87175 4.26268 4.30661 4.54454 Alpha virt. eigenvalues -- 4.68096 4.71044 4.72699 4.82242 4.86756 Alpha virt. eigenvalues -- 4.87572 4.89104 5.04800 5.13701 5.21301 Alpha virt. eigenvalues -- 5.33518 5.49239 5.55773 6.11025 6.24419 Alpha virt. eigenvalues -- 6.65460 8.88355 8.93256 9.06710 9.34078 Alpha virt. eigenvalues -- 9.53291 23.62462 23.79686 23.81201 23.87245 Alpha virt. eigenvalues -- 35.35180 35.46040 66.64183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.775666 0.372467 -0.167472 0.023749 0.014298 0.325972 2 N 0.372467 6.177055 0.354815 0.012274 -0.092549 0.054157 3 C -0.167472 0.354815 5.205277 0.303440 -0.018151 0.021382 4 C 0.023749 0.012274 0.303440 4.879413 0.347974 0.034629 5 C 0.014298 -0.092549 -0.018151 0.347974 4.775706 0.299338 6 N 0.325972 0.054157 0.021382 0.034629 0.299338 6.589609 7 F 0.008245 0.006508 -0.005927 -0.108488 0.181212 0.029449 8 H 0.004855 0.005478 -0.064607 0.450042 -0.038281 -0.000113 9 H 0.010796 -0.033540 0.392959 -0.010660 -0.002547 0.000780 10 H -0.016218 0.378241 -0.050594 0.010635 0.004140 -0.005164 11 H 0.429163 -0.047816 0.006340 -0.000483 0.012607 -0.058648 7 8 9 10 11 1 C 0.008245 0.004855 0.010796 -0.016218 0.429163 2 N 0.006508 0.005478 -0.033540 0.378241 -0.047816 3 C -0.005927 -0.064607 0.392959 -0.050594 0.006340 4 C -0.108488 0.450042 -0.010660 0.010635 -0.000483 5 C 0.181212 -0.038281 -0.002547 0.004140 0.012607 6 N 0.029449 -0.000113 0.000780 -0.005164 -0.058648 7 F 9.109868 0.002559 -0.000383 -0.000021 -0.000486 8 H 0.002559 0.466786 -0.003574 -0.000059 0.000082 9 H -0.000383 -0.003574 0.461060 -0.004805 -0.000112 10 H -0.000021 -0.000059 -0.004805 0.361934 -0.000626 11 H -0.000486 0.000082 -0.000112 -0.000626 0.463105 Mulliken charges: 1 1 C 0.218482 2 N -0.187090 3 C 0.022538 4 C 0.057475 5 C 0.516254 6 N -0.291390 7 F -0.222536 8 H 0.176832 9 H 0.190026 10 H 0.322536 11 H 0.196873 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.415355 2 N 0.135446 3 C 0.212564 4 C 0.234307 5 C 0.516254 6 N -0.291390 7 F -0.222536 Electronic spatial extent (au): = 587.9572 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8993 Y= -6.1878 Z= -0.0000 Tot= 6.4728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9750 YY= -21.2003 ZZ= -37.7242 XY= -3.1184 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6582 YY= 7.4329 ZZ= -9.0911 XY= -3.1184 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.8781 YYY= -29.8125 ZZZ= -0.0000 XYY= -0.9138 XXY= -9.7256 XXZ= -0.0000 XZZ= 1.1150 YZZ= 4.5731 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -201.7245 YYYY= -298.6875 ZZZZ= -34.8415 XXXY= -13.0074 XXXZ= -0.0000 YYYX= -1.0828 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -83.6585 XXZZ= -50.1463 YYZZ= -73.0702 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.1329 N-N= 2.892873099537D+02 E-N=-1.420254221100D+03 KE= 3.627352742538D+02 Symmetry A' KE= 3.482857383828D+02 Symmetry A" KE= 1.444953587099D+01 B after Tr= 0.069415 0.000000 -0.063923 Rot= 0.999985 -0.000000 0.005538 -0.000000 Ang= 0.63 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 N,1,B5,2,A4,3,D3,0 F,5,B6,4,A5,3,D4,0 H,4,B7,5,A6,6,D5,0 H,3,B8,4,A7,5,D6,0 H,2,B9,3,A8,4,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.34979207 B2=1.35545215 B3=1.36844186 B4=1.40063927 B5=1.3073521 B6=1.30019486 B7=1.08110871 B8=1.08181813 B9=1.01646343 B10=1.08413217 A1=121.21674728 A2=118.83274186 A3=115.92683384 A4=122.20703618 A5=119.12072585 A6=121.88977335 A7=123.86557466 A8=119.6837714 A9=117.54547086 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-8\FOpt\RB3LYP\6-311+G(2d,p)\C4H4F1N2(1+)\ESSELMAN\0 2-Feb-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C4H4N2F(+1) 1-protonate d 4-fluoropyrimidine\\1,1\C,0.1219950499,0.,0.0277712777\N,0.103052172 2,0.,1.3774304213\C,1.2522792279,0.,2.0961290467\C,2.4474463587,0.,1.4 296392537\C,2.3687830097,0.,0.0312106946\N,1.237851702,0.,-0.653428731 \F,3.4672992535,0.,-0.6643241612\H,3.3960065494,0.,1.9483198969\H,1.16 32758419,0.,3.1742797183\H,-0.7919597907,0.,1.8592514294\H,-0.83211364 03,0.,-0.4870288464\\Version=ES64L-G16RevC.01\State=1-A'\HF=-364.02434 02\RMSD=8.765e-09\RMSF=6.073e-05\Dipole=-1.6541153,0.,1.9362276\Quadru pole=6.3903485,-6.7589881,0.3686397,0.,-0.9582862,0.\PG=CS [SG(C4H4F1N 2)]\\@ The archive entry for this job was punched. ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 22 minutes 58.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 45.4 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 2 16:53:48 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/324275/Gau-83693.chk" ------------------------------------------- C4H4N2F(+1) 1-protonated 4-fluoropyrimidine ------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1219950499,0.,0.0277712777 N,0,0.1030521722,0.,1.3774304213 C,0,1.2522792279,0.,2.0961290467 C,0,2.4474463587,0.,1.4296392537 C,0,2.3687830097,0.,0.0312106946 N,0,1.237851702,0.,-0.653428731 F,0,3.4672992535,0.,-0.6643241612 H,0,3.3960065494,0.,1.9483198969 H,0,1.1632758419,0.,3.1742797183 H,0,-0.7919597907,0.,1.8592514294 H,0,-0.8321136403,0.,-0.4870288464 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3498 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3074 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0841 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3555 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0165 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3684 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0818 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4006 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0811 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.322 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.3002 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.207 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 117.5455 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 120.2475 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.2167 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 119.0995 calculate D2E/DX2 analytically ! ! A6 A(3,2,10) 119.6838 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.8327 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.3017 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 123.8656 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.9268 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 122.1834 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.8898 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 124.4093 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 119.1207 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 116.47 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 117.4073 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,10) 180.0 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,10) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(11,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,9) 180.0 calculate D2E/DX2 analytically ! ! D9 D(10,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(10,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,8) 180.0 calculate D2E/DX2 analytically ! ! D13 D(9,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D14 D(9,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(8,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D18 D(8,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D20 D(7,5,6,1) 180.0 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 0.121995 -0.000000 0.027771 2 7 0 0.103052 0.000000 1.377430 3 6 0 1.252279 0.000000 2.096129 4 6 0 2.447446 0.000000 1.429639 5 6 0 2.368783 -0.000000 0.031211 6 7 0 1.237852 -0.000000 -0.653429 7 9 0 3.467299 -0.000000 -0.664324 8 1 0 3.396007 0.000000 1.948320 9 1 0 1.163276 0.000000 3.174280 10 1 0 -0.791960 0.000000 1.859251 11 1 0 -0.832114 -0.000000 -0.487029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.349792 0.000000 3 C 2.357042 1.355452 0.000000 4 C 2.715319 2.344975 1.368442 0.000000 5 C 2.246791 2.635497 2.347439 1.400639 0.000000 6 N 1.307352 2.326405 2.749596 2.408795 1.322020 7 F 3.416146 3.935342 3.539268 2.329116 1.300195 8 H 3.795742 3.342075 2.148817 1.081109 2.174970 9 H 3.314330 2.086323 1.081818 2.166302 3.366323 10 H 2.046859 1.016463 2.057917 3.267770 3.651305 11 H 1.084132 2.085844 3.319247 3.798570 3.242578 6 7 8 9 10 6 N 0.000000 7 F 2.229474 0.000000 8 H 3.380344 2.613617 0.000000 9 H 3.828435 4.476986 2.547168 0.000000 10 H 3.230123 4.950729 4.188913 2.356320 0.000000 11 H 2.076643 4.303067 4.879336 4.169743 2.346624 11 11 H 0.000000 Stoichiometry C4H4FN2(1+) Framework group CS[SG(C4H4FN2)] Deg. of freedom 19 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207753 -0.962153 0.000000 2 7 0 0.078723 -1.701903 -0.000000 3 6 0 -1.144178 -1.117296 -0.000000 4 6 0 -1.222536 0.248901 -0.000000 5 6 0 0.000000 0.932418 0.000000 6 7 0 1.184341 0.344989 0.000000 7 9 0 -0.002013 2.232611 0.000000 8 1 0 -2.169001 0.771394 -0.000000 9 1 0 -2.006469 -1.770583 -0.000000 10 1 0 0.151993 -2.715722 -0.000000 11 1 0 2.153918 -1.491411 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9922518 2.7014956 1.8620327 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 167 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 153 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 289.2873099537 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 213 RedAO= T EigKep= 2.58D-05 NBF= 153 60 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 153 60 Initial guess from the checkpoint file: "/scratch/webmo-1704971/324275/Gau-83693.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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=394553942. 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) = -364.024340159 A.U. after 1 cycles NFock= 1 Conv=0.69D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 213 NBasis= 213 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 213 NOA= 25 NOB= 25 NVA= 188 NVB= 188 **** Warning!!: The largest alpha MO coefficient is 0.83646577D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 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=394559083. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.31D-14 2.78D-09 XBig12= 8.22D+01 5.11D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.31D-14 2.78D-09 XBig12= 1.90D+01 8.05D-01. 33 vectors produced by pass 2 Test12= 1.31D-14 2.78D-09 XBig12= 1.55D-01 6.92D-02. 33 vectors produced by pass 3 Test12= 1.31D-14 2.78D-09 XBig12= 7.81D-04 5.28D-03. 33 vectors produced by pass 4 Test12= 1.31D-14 2.78D-09 XBig12= 2.18D-06 2.00D-04. 28 vectors produced by pass 5 Test12= 1.31D-14 2.78D-09 XBig12= 2.65D-09 6.60D-06. 11 vectors produced by pass 6 Test12= 1.31D-14 2.78D-09 XBig12= 3.34D-12 2.82D-07. 2 vectors produced by pass 7 Test12= 1.31D-14 2.78D-09 XBig12= 3.96D-15 8.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 206 with 36 vectors. Isotropic polarizability for W= 0.000000 52.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.91009 -14.63402 -14.55064 -10.53668 -10.49863 Alpha occ. eigenvalues -- -10.47554 -10.41988 -1.46535 -1.26350 -1.16101 Alpha occ. eigenvalues -- -1.04483 -0.92557 -0.91007 -0.82588 -0.79265 Alpha occ. eigenvalues -- -0.78094 -0.71181 -0.70050 -0.68306 -0.66526 Alpha occ. eigenvalues -- -0.66073 -0.61290 -0.55687 -0.51925 -0.51522 Alpha virt. eigenvalues -- -0.28405 -0.26629 -0.17994 -0.13339 -0.12907 Alpha virt. eigenvalues -- -0.11398 -0.11379 -0.09868 -0.09474 -0.08063 Alpha virt. eigenvalues -- -0.06113 -0.05748 -0.04805 -0.04167 -0.02736 Alpha virt. eigenvalues -- -0.01987 -0.01464 -0.00072 0.00189 0.01553 Alpha virt. eigenvalues -- 0.02592 0.02722 0.03569 0.04560 0.04820 Alpha virt. eigenvalues -- 0.06598 0.07478 0.08057 0.08349 0.09493 Alpha virt. eigenvalues -- 0.10641 0.11140 0.11915 0.14111 0.14681 Alpha virt. eigenvalues -- 0.15592 0.18254 0.21362 0.22776 0.25681 Alpha virt. eigenvalues -- 0.26261 0.26660 0.28762 0.32386 0.33055 Alpha virt. eigenvalues -- 0.34021 0.35442 0.37322 0.37998 0.38364 Alpha virt. eigenvalues -- 0.40870 0.42379 0.44260 0.45420 0.47710 Alpha virt. eigenvalues -- 0.50089 0.51073 0.52138 0.55191 0.56636 Alpha virt. eigenvalues -- 0.58375 0.58615 0.59599 0.61367 0.62517 Alpha virt. eigenvalues -- 0.62528 0.65373 0.65811 0.67865 0.71057 Alpha virt. eigenvalues -- 0.71089 0.74327 0.75488 0.81069 0.84090 Alpha virt. eigenvalues -- 0.88080 0.94429 0.97137 1.00176 1.03938 Alpha virt. eigenvalues -- 1.09222 1.09714 1.10219 1.13379 1.16113 Alpha virt. eigenvalues -- 1.16260 1.18377 1.19701 1.22116 1.23556 Alpha virt. eigenvalues -- 1.26185 1.27480 1.30201 1.31833 1.36431 Alpha virt. eigenvalues -- 1.43650 1.45697 1.49742 1.51082 1.54583 Alpha virt. eigenvalues -- 1.61461 1.63231 1.70881 1.71494 1.72894 Alpha virt. eigenvalues -- 1.80297 1.86670 1.87057 1.92116 1.98385 Alpha virt. eigenvalues -- 2.06516 2.15799 2.17695 2.21149 2.31611 Alpha virt. eigenvalues -- 2.37236 2.38523 2.47167 2.53057 2.53366 Alpha virt. eigenvalues -- 2.56295 2.57508 2.60268 2.61312 2.61923 Alpha virt. eigenvalues -- 2.68737 2.73308 2.78245 2.88520 2.89150 Alpha virt. eigenvalues -- 2.92046 2.95548 3.00363 3.03484 3.04758 Alpha virt. eigenvalues -- 3.07641 3.14075 3.18245 3.19080 3.24364 Alpha virt. eigenvalues -- 3.26432 3.30097 3.32895 3.35980 3.38125 Alpha virt. eigenvalues -- 3.38439 3.41243 3.45552 3.50419 3.51857 Alpha virt. eigenvalues -- 3.58050 3.62777 3.67114 3.71496 3.72344 Alpha virt. eigenvalues -- 3.75949 3.87175 4.26268 4.30661 4.54454 Alpha virt. eigenvalues -- 4.68096 4.71044 4.72699 4.82242 4.86756 Alpha virt. eigenvalues -- 4.87572 4.89104 5.04800 5.13701 5.21301 Alpha virt. eigenvalues -- 5.33518 5.49239 5.55773 6.11025 6.24419 Alpha virt. eigenvalues -- 6.65460 8.88355 8.93256 9.06710 9.34078 Alpha virt. eigenvalues -- 9.53291 23.62462 23.79686 23.81201 23.87245 Alpha virt. eigenvalues -- 35.35180 35.46040 66.64183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.775665 0.372467 -0.167472 0.023749 0.014298 0.325972 2 N 0.372467 6.177055 0.354815 0.012274 -0.092549 0.054157 3 C -0.167472 0.354815 5.205277 0.303440 -0.018151 0.021382 4 C 0.023749 0.012274 0.303440 4.879412 0.347973 0.034629 5 C 0.014298 -0.092549 -0.018151 0.347973 4.775708 0.299338 6 N 0.325972 0.054157 0.021382 0.034629 0.299338 6.589611 7 F 0.008245 0.006508 -0.005927 -0.108488 0.181212 0.029450 8 H 0.004855 0.005478 -0.064607 0.450042 -0.038281 -0.000113 9 H 0.010796 -0.033540 0.392959 -0.010660 -0.002547 0.000780 10 H -0.016218 0.378241 -0.050594 0.010635 0.004140 -0.005164 11 H 0.429162 -0.047815 0.006340 -0.000483 0.012607 -0.058648 7 8 9 10 11 1 C 0.008245 0.004855 0.010796 -0.016218 0.429162 2 N 0.006508 0.005478 -0.033540 0.378241 -0.047815 3 C -0.005927 -0.064607 0.392959 -0.050594 0.006340 4 C -0.108488 0.450042 -0.010660 0.010635 -0.000483 5 C 0.181212 -0.038281 -0.002547 0.004140 0.012607 6 N 0.029450 -0.000113 0.000780 -0.005164 -0.058648 7 F 9.109868 0.002559 -0.000383 -0.000021 -0.000486 8 H 0.002559 0.466786 -0.003574 -0.000059 0.000082 9 H -0.000383 -0.003574 0.461060 -0.004805 -0.000112 10 H -0.000021 -0.000059 -0.004805 0.361934 -0.000626 11 H -0.000486 0.000082 -0.000112 -0.000626 0.463105 Mulliken charges: 1 1 C 0.218483 2 N -0.187089 3 C 0.022538 4 C 0.057476 5 C 0.516252 6 N -0.291392 7 F -0.222536 8 H 0.176832 9 H 0.190027 10 H 0.322536 11 H 0.196873 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.415356 2 N 0.135447 3 C 0.212565 4 C 0.234309 5 C 0.516252 6 N -0.291392 7 F -0.222536 APT charges: 1 1 C 0.482025 2 N -0.334674 3 C 0.314482 4 C -0.252672 5 C 1.086372 6 N -0.512230 7 F -0.499428 8 H 0.146359 9 H 0.139668 10 H 0.304747 11 H 0.125353 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.607378 2 N -0.029927 3 C 0.454149 4 C -0.106314 5 C 1.086372 6 N -0.512230 7 F -0.499428 Electronic spatial extent (au): = 587.9572 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8994 Y= -6.1878 Z= -0.0000 Tot= 6.4728 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9750 YY= -21.2002 ZZ= -37.7242 XY= -3.1184 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6582 YY= 7.4329 ZZ= -9.0911 XY= -3.1184 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.8782 YYY= -29.8126 ZZZ= 0.0000 XYY= -0.9138 XXY= -9.7256 XXZ= -0.0000 XZZ= 1.1150 YZZ= 4.5731 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -201.7243 YYYY= -298.6873 ZZZZ= -34.8414 XXXY= -13.0074 XXXZ= -0.0000 YYYX= -1.0829 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -83.6585 XXZZ= -50.1463 YYZZ= -73.0701 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.1329 N-N= 2.892873099537D+02 E-N=-1.420254240445D+03 KE= 3.627352798726D+02 Symmetry A' KE= 3.482857423361D+02 Symmetry A" KE= 1.444953753649D+01 Exact polarizability: 59.958 -0.956 66.664 0.000 0.000 30.040 Approx polarizability: 97.602 0.146 116.145 0.000 0.000 45.912 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 --- -2.7625 -2.6612 -0.0010 -0.0010 -0.0010 5.0011 Low frequencies --- 189.4007 415.2189 448.3720 Diagonal vibrational polarizability: 2.4079560 8.0938590 8.3373089 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- 189.4006 415.2189 448.3720 Red. masses -- 5.7118 3.3083 7.4940 Frc consts -- 0.1207 0.3361 0.8876 IR Inten -- 0.7249 4.4011 0.9364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.06 0.00 -0.00 -0.18 -0.01 0.10 -0.00 2 7 -0.00 -0.00 0.27 0.00 0.00 -0.06 0.11 -0.07 0.00 3 6 -0.00 -0.00 0.03 0.00 0.00 0.22 0.08 -0.15 -0.00 4 6 0.00 0.00 -0.32 -0.00 -0.00 -0.21 -0.22 -0.10 -0.00 5 6 0.00 0.00 -0.14 -0.00 -0.00 -0.00 -0.26 0.08 0.00 6 7 0.00 -0.00 -0.26 -0.00 -0.00 0.26 -0.31 0.04 -0.00 7 9 -0.00 0.00 0.29 0.00 -0.00 -0.02 0.41 0.09 0.00 8 1 0.00 0.00 -0.50 -0.00 -0.00 -0.36 -0.38 -0.40 -0.00 9 1 0.00 -0.00 0.17 0.00 -0.00 0.60 0.15 -0.26 -0.00 10 1 -0.00 -0.00 0.60 -0.00 0.00 -0.11 0.21 -0.07 0.00 11 1 0.00 -0.00 -0.11 -0.00 -0.00 -0.55 0.10 0.30 -0.00 4 5 6 A" A' A' Frequencies -- 530.8306 562.3113 658.2882 Red. masses -- 2.7927 10.5325 7.5075 Frc consts -- 0.4636 1.9622 1.9168 IR Inten -- 10.4730 5.1780 2.2505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.17 -0.13 -0.22 -0.00 0.24 -0.21 0.00 2 7 -0.00 0.00 0.20 -0.02 -0.40 -0.00 0.15 0.02 -0.00 3 6 0.00 0.00 -0.13 0.17 -0.09 -0.00 0.26 0.33 0.00 4 6 0.00 -0.00 0.04 0.28 -0.01 0.00 -0.17 0.28 0.00 5 6 -0.00 -0.00 0.24 0.07 0.30 0.00 -0.13 -0.04 0.00 6 7 0.00 0.00 0.02 -0.13 -0.15 0.00 -0.22 -0.26 -0.00 7 9 -0.00 -0.00 -0.08 -0.14 0.45 -0.00 -0.09 -0.06 -0.00 8 1 0.00 0.00 -0.35 0.15 -0.25 -0.00 -0.24 0.17 -0.00 9 1 -0.00 0.00 -0.56 -0.03 0.18 -0.00 0.31 0.28 0.00 10 1 -0.00 0.00 0.06 -0.08 -0.42 -0.00 -0.27 -0.01 0.00 11 1 -0.00 -0.00 -0.64 -0.06 -0.09 -0.00 0.33 -0.08 0.00 7 8 9 A" A" A" Frequencies -- 770.7336 779.5421 885.0330 Red. masses -- 1.1943 3.4890 1.5702 Frc consts -- 0.4180 1.2492 0.7246 IR Inten -- 93.1830 29.2242 16.1867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.07 -0.00 0.00 0.10 0.00 -0.00 0.04 2 7 -0.00 -0.00 -0.04 -0.00 -0.00 -0.19 0.00 0.00 0.05 3 6 0.00 0.00 -0.08 0.00 0.00 0.13 -0.00 -0.00 -0.07 4 6 0.00 -0.00 0.02 0.00 -0.00 -0.09 -0.00 0.00 -0.14 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.34 0.00 0.00 0.14 6 7 -0.00 0.00 0.06 -0.00 0.00 -0.17 0.00 -0.00 -0.04 7 9 0.00 -0.00 -0.01 0.00 -0.00 -0.05 -0.00 0.00 -0.02 8 1 0.00 -0.00 0.31 0.00 -0.00 -0.67 -0.00 0.00 0.76 9 1 -0.00 0.00 0.20 -0.00 0.00 0.11 0.00 -0.00 0.51 10 1 -0.00 -0.00 0.92 -0.00 -0.00 0.47 0.00 0.00 -0.31 11 1 -0.00 0.00 0.04 -0.00 0.00 0.32 0.00 -0.00 -0.08 10 11 12 A' A" A" Frequencies -- 888.4555 987.0420 1009.1722 Red. masses -- 6.0068 1.4714 1.3353 Frc consts -- 2.7936 0.8446 0.8012 IR Inten -- 13.9695 1.0614 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.19 0.00 0.00 -0.00 -0.18 -0.00 0.00 -0.03 2 7 0.02 0.16 -0.00 0.00 0.00 0.05 0.00 0.00 0.03 3 6 -0.21 -0.13 -0.00 -0.00 -0.00 0.04 -0.00 -0.00 -0.13 4 6 -0.29 -0.07 0.00 -0.00 -0.00 -0.04 0.00 0.00 0.10 5 6 0.02 -0.01 0.00 0.00 -0.00 0.04 0.00 0.00 0.00 6 7 0.19 -0.11 -0.00 0.00 -0.00 0.03 -0.00 -0.00 -0.00 7 9 -0.01 0.27 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 8 1 -0.30 -0.06 -0.00 0.00 0.00 0.10 0.00 0.00 -0.53 9 1 0.06 -0.52 0.00 -0.00 -0.00 -0.17 0.00 -0.00 0.79 10 1 -0.06 0.16 0.00 0.00 0.00 -0.15 0.00 0.00 -0.17 11 1 0.14 -0.44 0.00 0.00 -0.00 0.95 0.00 0.00 0.20 13 14 15 A' A' A' Frequencies -- 1014.1282 1069.2168 1152.9757 Red. masses -- 6.8404 1.9974 1.9700 Frc consts -- 4.1449 1.3454 1.5430 IR Inten -- 11.1869 7.0789 0.6203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.14 0.03 0.00 0.21 0.02 -0.00 2 7 -0.01 0.43 0.00 0.05 -0.08 -0.00 -0.12 -0.01 0.00 3 6 -0.02 -0.08 0.00 -0.19 -0.06 0.00 -0.03 0.02 -0.00 4 6 0.32 -0.17 -0.00 0.04 0.06 -0.00 0.10 -0.08 0.00 5 6 0.05 -0.02 -0.00 0.01 -0.02 0.00 -0.09 0.02 -0.00 6 7 -0.31 -0.22 0.00 -0.10 -0.00 -0.00 -0.00 0.03 -0.00 7 9 -0.01 0.04 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 8 1 0.41 -0.06 0.00 0.39 0.69 0.00 -0.12 -0.51 -0.00 9 1 0.14 -0.28 -0.00 -0.25 -0.01 -0.00 -0.36 0.46 0.00 10 1 0.08 0.46 0.00 0.16 -0.09 0.00 -0.48 -0.03 -0.00 11 1 -0.10 -0.18 -0.00 0.30 0.31 -0.00 0.26 0.08 0.00 16 17 18 A' A' A' Frequencies -- 1225.5050 1331.2043 1362.5343 Red. masses -- 1.7295 1.3299 3.0011 Frc consts -- 1.5303 1.3885 3.2827 IR Inten -- 14.2956 24.7913 68.6282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.00 -0.01 -0.01 0.00 0.09 0.06 0.00 2 7 0.13 0.01 -0.00 -0.02 -0.01 -0.00 -0.06 -0.01 -0.00 3 6 -0.13 0.09 0.00 -0.05 0.02 0.00 -0.05 -0.13 0.00 4 6 -0.03 -0.04 0.00 -0.01 0.03 -0.00 0.07 0.21 -0.00 5 6 0.11 0.02 0.00 0.13 0.06 0.00 -0.07 0.24 0.00 6 7 -0.04 -0.01 -0.00 -0.03 -0.01 0.00 0.03 -0.09 0.00 7 9 -0.01 -0.01 -0.00 -0.01 -0.04 -0.00 -0.01 -0.11 -0.00 8 1 -0.28 -0.49 -0.00 -0.19 -0.29 0.00 -0.25 -0.34 0.00 9 1 -0.40 0.45 -0.00 0.32 -0.49 -0.00 0.01 -0.25 -0.00 10 1 0.50 0.03 0.00 -0.34 -0.03 0.00 0.61 0.04 0.00 11 1 0.03 0.08 0.00 0.30 0.55 -0.00 -0.17 -0.43 -0.00 19 20 21 A' A' A' Frequencies -- 1380.5402 1513.5433 1546.2283 Red. masses -- 2.7140 2.8060 2.8168 Frc consts -- 3.0476 3.7873 3.9678 IR Inten -- 3.0895 250.5615 22.9352 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.18 -0.00 -0.08 -0.09 0.00 0.04 0.19 0.00 2 7 0.10 -0.01 -0.00 0.05 0.08 -0.00 0.02 -0.01 -0.00 3 6 -0.07 0.05 0.00 0.06 -0.07 0.00 0.07 -0.14 0.00 4 6 0.02 -0.06 -0.00 -0.08 -0.12 0.00 -0.14 0.01 -0.00 5 6 0.01 0.15 0.00 -0.07 0.28 0.00 0.25 0.04 0.00 6 7 -0.09 0.22 0.00 0.10 -0.08 -0.00 -0.10 -0.06 -0.00 7 9 0.01 -0.08 -0.00 0.00 -0.08 0.00 -0.02 -0.02 -0.00 8 1 0.12 0.11 0.00 0.22 0.46 -0.00 -0.11 0.12 -0.00 9 1 0.14 -0.23 -0.00 -0.28 0.38 0.00 -0.30 0.34 -0.00 10 1 -0.42 -0.06 0.00 -0.20 0.08 0.00 -0.59 -0.05 0.00 11 1 -0.24 -0.72 0.00 0.25 0.50 -0.00 -0.30 -0.40 -0.00 22 23 24 A' A' A' Frequencies -- 1628.5344 1667.6825 3202.4227 Red. masses -- 2.9915 5.2459 1.0979 Frc consts -- 4.6745 8.5961 6.6339 IR Inten -- 143.9797 205.8106 11.4133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.09 -0.00 0.07 0.28 -0.00 -0.08 0.04 -0.00 2 7 0.24 0.00 0.00 -0.01 -0.13 0.00 0.00 -0.00 0.00 3 6 -0.14 -0.02 -0.00 -0.11 0.34 -0.00 0.00 -0.00 -0.00 4 6 0.11 0.10 0.00 -0.04 -0.30 0.00 -0.00 0.00 0.00 5 6 -0.16 -0.05 -0.00 -0.02 0.14 -0.00 0.00 -0.00 0.00 6 7 0.09 -0.10 0.00 0.04 -0.20 0.00 0.00 -0.00 -0.00 7 9 0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 8 1 -0.07 -0.24 0.00 0.25 0.17 -0.00 0.02 -0.01 -0.00 9 1 -0.12 -0.09 0.00 0.46 -0.35 0.00 0.01 0.01 -0.00 10 1 -0.84 -0.08 -0.00 0.16 -0.12 -0.00 -0.01 0.01 0.00 11 1 -0.21 -0.03 0.00 -0.25 -0.30 -0.00 0.87 -0.48 0.00 25 26 27 A' A' A' Frequencies -- 3219.0486 3228.3698 3542.1476 Red. masses -- 1.0940 1.1003 1.0808 Frc consts -- 6.6789 6.7565 7.9896 IR Inten -- 10.8095 27.6294 183.3909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.07 0.00 3 6 -0.06 -0.04 -0.00 -0.04 -0.04 -0.00 -0.00 0.00 -0.00 4 6 0.05 -0.02 0.00 -0.06 0.04 -0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 -0.55 0.30 0.00 0.68 -0.37 0.00 0.00 -0.00 -0.00 9 1 0.62 0.47 0.00 0.50 0.38 -0.00 0.01 0.01 0.00 10 1 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.07 0.99 -0.00 11 1 0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 9 and mass 18.99840 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 99.03585 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 301.179135 668.052627 969.231761 X -0.003829 0.999993 0.000000 Y 0.999993 0.003829 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28758 0.12965 0.08936 Rotational constants (GHZ): 5.99225 2.70150 1.86203 Zero-point vibrational energy 216574.8 (Joules/Mol) 51.76262 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.51 597.41 645.11 763.75 809.04 (Kelvin) 947.13 1108.91 1121.59 1273.37 1278.29 1420.13 1451.97 1459.10 1538.36 1658.87 1763.23 1915.31 1960.38 1986.29 2177.65 2224.68 2343.10 2399.42 4607.57 4631.49 4644.90 5096.36 Zero-point correction= 0.082489 (Hartree/Particle) Thermal correction to Energy= 0.087472 Thermal correction to Enthalpy= 0.088417 Thermal correction to Gibbs Free Energy= 0.053661 Sum of electronic and zero-point Energies= -363.941851 Sum of electronic and thermal Energies= -363.936868 Sum of electronic and thermal Enthalpies= -363.935923 Sum of electronic and thermal Free Energies= -363.970679 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 54.890 18.691 73.150 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.689 Rotational 0.889 2.981 26.769 Vibrational 53.112 12.729 6.691 Vibration 1 0.633 1.854 2.234 Vibration 2 0.779 1.437 0.908 Vibration 3 0.807 1.364 0.801 Vibration 4 0.886 1.182 0.585 Vibration 5 0.918 1.113 0.519 Q Log10(Q) Ln(Q) Total Bot 0.207850D-24 -24.682249 -56.832979 Total V=0 0.181978D+14 13.260019 30.532322 Vib (Bot) 0.339415D-37 -37.469269 -86.276180 Vib (Bot) 1 0.105693D+01 0.024047 0.055371 Vib (Bot) 2 0.424423D+00 -0.372201 -0.857024 Vib (Bot) 3 0.382971D+00 -0.416834 -0.959796 Vib (Bot) 4 0.301047D+00 -0.521366 -1.200489 Vib (Bot) 5 0.275776D+00 -0.559443 -1.288166 Vib (V=0) 0.297166D+01 0.472999 1.089121 Vib (V=0) 1 0.166923D+01 0.222517 0.512364 Vib (V=0) 2 0.115585D+01 0.062900 0.144833 Vib (V=0) 3 0.112981D+01 0.053007 0.122054 Vib (V=0) 4 0.108363D+01 0.034883 0.080321 Vib (V=0) 5 0.107101D+01 0.029794 0.068602 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387385D+08 7.588143 17.472344 Rotational 0.158080D+06 5.198877 11.970857 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046477 0.000000000 0.000181240 2 7 -0.000055963 -0.000000000 -0.000123616 3 6 0.000115227 -0.000000000 0.000026281 4 6 -0.000101890 0.000000000 0.000064423 5 6 -0.000101198 -0.000000000 -0.000083888 6 7 0.000132805 -0.000000000 -0.000006219 7 9 0.000033849 -0.000000000 -0.000005639 8 1 0.000020514 -0.000000000 -0.000022815 9 1 -0.000033027 0.000000000 -0.000013070 10 1 0.000034679 -0.000000000 0.000001464 11 1 0.000001481 -0.000000000 -0.000018159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181240 RMS 0.000060751 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103268 RMS 0.000029680 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 --- 0.01202 0.01477 0.01970 0.02169 0.02549 Eigenvalues --- 0.03209 0.04129 0.05557 0.10643 0.12225 Eigenvalues --- 0.12938 0.13535 0.19794 0.20790 0.22783 Eigenvalues --- 0.23593 0.31284 0.35906 0.36434 0.36479 Eigenvalues --- 0.38707 0.44423 0.45946 0.47248 0.48885 Eigenvalues --- 0.56465 0.60643 Angle between quadratic step and forces= 28.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015234 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.59D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55074 -0.00010 0.00000 -0.00040 -0.00040 2.55033 R2 2.47054 0.00007 0.00000 0.00028 0.00028 2.47082 R3 2.04871 0.00001 0.00000 0.00002 0.00002 2.04873 R4 2.56143 0.00002 0.00000 0.00025 0.00025 2.56168 R5 1.92084 -0.00003 0.00000 -0.00006 -0.00006 1.92077 R6 2.58598 -0.00006 0.00000 -0.00025 -0.00025 2.58573 R7 2.04434 -0.00001 0.00000 -0.00004 -0.00004 2.04430 R8 2.64682 0.00004 0.00000 0.00021 0.00021 2.64704 R9 2.04300 0.00001 0.00000 0.00003 0.00003 2.04302 R10 2.49826 -0.00010 0.00000 -0.00031 -0.00031 2.49794 R11 2.45701 0.00003 0.00000 0.00009 0.00009 2.45710 A1 2.13292 0.00002 0.00000 0.00008 0.00008 2.13299 A2 2.05156 0.00001 0.00000 0.00019 0.00019 2.05174 A3 2.09871 -0.00003 0.00000 -0.00026 -0.00026 2.09845 A4 2.11563 0.00000 0.00000 0.00008 0.00008 2.11571 A5 2.07868 0.00001 0.00000 0.00012 0.00012 2.07879 A6 2.08888 -0.00002 0.00000 -0.00020 -0.00020 2.08868 A7 2.07402 -0.00002 0.00000 -0.00016 -0.00016 2.07387 A8 2.04730 -0.00002 0.00000 -0.00027 -0.00027 2.04703 A9 2.16186 0.00005 0.00000 0.00043 0.00043 2.16229 A10 2.02330 0.00002 0.00000 0.00008 0.00008 2.02339 A11 2.13250 0.00002 0.00000 0.00029 0.00029 2.13279 A12 2.12738 -0.00004 0.00000 -0.00038 -0.00038 2.12700 A13 2.17135 -0.00000 0.00000 0.00004 0.00004 2.17140 A14 2.07905 -0.00002 0.00000 -0.00020 -0.00020 2.07885 A15 2.03278 0.00002 0.00000 0.00016 0.00016 2.03294 A16 2.04914 -0.00002 0.00000 -0.00013 -0.00013 2.04901 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000588 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-1.013434D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3498 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3074 -DE/DX = 0.0001 ! ! R3 R(1,11) 1.0841 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3555 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0165 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3684 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0818 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4006 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0811 -DE/DX = 0.0 ! ! R10 R(5,6) 1.322 -DE/DX = -0.0001 ! ! R11 R(5,7) 1.3002 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.207 -DE/DX = 0.0 ! ! A2 A(2,1,11) 117.5455 -DE/DX = 0.0 ! ! A3 A(6,1,11) 120.2475 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2167 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.0995 -DE/DX = 0.0 ! ! A6 A(3,2,10) 119.6838 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.8327 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.3017 -DE/DX = 0.0 ! ! A9 A(4,3,9) 123.8656 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.9268 -DE/DX = 0.0 ! ! A11 A(3,4,8) 122.1834 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.8898 -DE/DX = 0.0 ! ! A13 A(4,5,6) 124.4093 -DE/DX = 0.0 ! ! A14 A(4,5,7) 119.1207 -DE/DX = 0.0 ! ! A15 A(6,5,7) 116.47 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.4073 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) 180.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,10) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(11,1,6,5) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D9 D(10,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(10,2,3,9) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! ! D13 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(9,3,4,8) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,7) 180.0 -DE/DX = 0.0 ! ! D17 D(8,4,5,6) 180.0 -DE/DX = 0.0 ! ! D18 D(8,4,5,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D20 D(7,5,6,1) 180.0 -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 0.254659D+01 0.647278D+01 0.215909D+02 x -0.165412D+01 -0.420435D+01 -0.140242D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.193623D+01 0.492142D+01 0.164161D+02 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 0.522204D+02 0.773827D+01 0.860998D+01 aniso 0.338149D+02 0.501085D+01 0.557532D+01 xx 0.656008D+02 0.972104D+01 0.108161D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.300396D+02 0.445140D+01 0.495285D+01 zx -0.262910D+01 -0.389592D+00 -0.433479D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.610209D+02 0.904236D+01 0.100610D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.20937133 0.00000000 -0.10984181 7 1.83880354 0.00000000 1.85260861 6 4.37219242 -0.00000000 1.47461181 6 5.27132815 -0.00000000 -0.95002202 6 3.44179230 0.00000000 -2.86273713 7 0.97649709 0.00000000 -2.45826111 9 4.16640783 0.00000000 -5.21046822 1 7.27088399 -0.00000000 -1.36909585 1 5.56769609 -0.00000000 3.13295344 1 1.14425955 0.00000000 3.64348139 1 -1.79339346 0.00000000 0.32161812 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.254659D+01 0.647278D+01 0.215909D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.254659D+01 0.647278D+01 0.215909D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.522204D+02 0.773827D+01 0.860998D+01 aniso 0.338149D+02 0.501085D+01 0.557532D+01 xx 0.610717D+02 0.904989D+01 0.100694D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.300396D+02 0.445140D+01 0.495285D+01 zx -0.267252D+01 -0.396026D+00 -0.440638D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.655500D+02 0.971351D+01 0.108077D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-8\Freq\RB3LYP\6-311+G(2d,p)\C4H4F1N2(1+)\ESSELMAN\0 2-Feb-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C4H4N2F(+1) 1-protonated 4-fluoropyrimidine\\1,1\C, 0.1219950499,0.,0.0277712777\N,0.1030521722,0.,1.3774304213\C,1.252279 2279,0.,2.0961290467\C,2.4474463587,0.,1.4296392537\C,2.3687830097,0., 0.0312106946\N,1.237851702,0.,-0.653428731\F,3.4672992535,0.,-0.664324 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archive entry for this job was punched. MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 22 minutes 21.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 25.4 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 2 16:55:14 2026.