Entering Link 1 = C:\G16W\l1.exe PID= 16396. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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: EM64W-G16RevC.01 30-May-2019 22-May-2026 ****************************************** %mem=2GB %chk=D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk ------------------------------------- # opt freq hf/3-21g geom=connectivity ------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,25=1,30=1,71=1/1,2,3; 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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- HMim-Cl B Optimisation ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.77491 1.42468 0. C -1.48218 -0.75207 0. C -0.06764 -0.75207 0. H -0.77491 2.48859 0. H -2.10753 -1.61279 0. H 0.55771 -1.61279 0. H 1.38132 0.922 0. N -1.91929 0.59324 0. N 0.36948 0.59324 0. C -3.31734 1.04749 0. H -3.39153 1.97337 0.53117 H -3.64692 1.18736 -1.00832 H -3.93122 0.31238 0.47716 Cl -3.94834 -1.29151 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0639 estimate D2E/DX2 ! ! R2 R(1,8) 1.4145 estimate D2E/DX2 ! ! R3 R(1,9) 1.4145 estimate D2E/DX2 ! ! R4 R(2,3) 1.4145 estimate D2E/DX2 ! ! R5 R(2,5) 1.0639 estimate D2E/DX2 ! ! R6 R(2,8) 1.4145 estimate D2E/DX2 ! ! R7 R(3,6) 1.0639 estimate D2E/DX2 ! ! R8 R(3,9) 1.4145 estimate D2E/DX2 ! ! R9 R(5,14) 1.8686 estimate D2E/DX2 ! ! R10 R(7,9) 1.0639 estimate D2E/DX2 ! ! R11 R(8,10) 1.47 estimate D2E/DX2 ! ! R12 R(10,11) 1.07 estimate D2E/DX2 ! ! R13 R(10,12) 1.07 estimate D2E/DX2 ! ! R14 R(10,13) 1.07 estimate D2E/DX2 ! ! R15 R(13,14) 1.6735 estimate D2E/DX2 ! ! A1 A(4,1,8) 126.0 estimate D2E/DX2 ! ! A2 A(4,1,9) 126.0 estimate D2E/DX2 ! ! A3 A(8,1,9) 108.0 estimate D2E/DX2 ! ! A4 A(3,2,5) 126.0 estimate D2E/DX2 ! ! A5 A(3,2,8) 108.0 estimate D2E/DX2 ! ! A6 A(5,2,8) 126.0001 estimate D2E/DX2 ! ! A7 A(2,3,6) 126.0 estimate D2E/DX2 ! ! A8 A(2,3,9) 108.0 estimate D2E/DX2 ! ! A9 A(6,3,9) 126.0001 estimate D2E/DX2 ! ! A10 A(2,5,14) 116.0997 estimate D2E/DX2 ! ! A11 A(1,8,2) 108.0 estimate D2E/DX2 ! ! A12 A(1,8,10) 126.0 estimate D2E/DX2 ! ! A13 A(2,8,10) 126.0 estimate D2E/DX2 ! ! A14 A(1,9,3) 108.0 estimate D2E/DX2 ! ! A15 A(1,9,7) 126.0 estimate D2E/DX2 ! ! A16 A(3,9,7) 126.0 estimate D2E/DX2 ! ! A17 A(8,10,11) 109.4712 estimate D2E/DX2 ! ! A18 A(8,10,12) 109.4712 estimate D2E/DX2 ! ! A19 A(8,10,13) 109.4712 estimate D2E/DX2 ! ! A20 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A21 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A23 A(10,13,14) 122.4917 estimate D2E/DX2 ! ! A24 A(5,14,13) 98.8998 estimate D2E/DX2 ! ! D1 D(4,1,8,2) 180.0 estimate D2E/DX2 ! ! D2 D(4,1,8,10) 0.0 estimate D2E/DX2 ! ! D3 D(9,1,8,2) 0.0 estimate D2E/DX2 ! ! D4 D(9,1,8,10) 180.0 estimate D2E/DX2 ! ! D5 D(4,1,9,3) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,9,7) 0.0 estimate D2E/DX2 ! ! D7 D(8,1,9,3) 0.0 estimate D2E/DX2 ! ! D8 D(8,1,9,7) 180.0 estimate D2E/DX2 ! ! D9 D(5,2,3,6) 0.0 estimate D2E/DX2 ! ! D10 D(5,2,3,9) 180.0 estimate D2E/DX2 ! ! D11 D(8,2,3,6) 180.0 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.0 estimate D2E/DX2 ! ! D13 D(3,2,5,14) 180.0 estimate D2E/DX2 ! ! D14 D(8,2,5,14) 0.0 estimate D2E/DX2 ! ! D15 D(3,2,8,1) 0.0 estimate D2E/DX2 ! ! D16 D(3,2,8,10) 180.0 estimate D2E/DX2 ! ! D17 D(5,2,8,1) 180.0 estimate D2E/DX2 ! ! D18 D(5,2,8,10) 0.0 estimate D2E/DX2 ! ! D19 D(2,3,9,1) 0.0 estimate D2E/DX2 ! ! D20 D(2,3,9,7) 180.0 estimate D2E/DX2 ! ! D21 D(6,3,9,1) 180.0 estimate D2E/DX2 ! ! D22 D(6,3,9,7) 0.0 estimate D2E/DX2 ! ! D23 D(2,5,14,13) -16.7746 estimate D2E/DX2 ! ! D24 D(1,8,10,11) -31.7713 estimate D2E/DX2 ! ! D25 D(1,8,10,12) 88.2287 estimate D2E/DX2 ! ! D26 D(1,8,10,13) -151.7713 estimate D2E/DX2 ! ! D27 D(2,8,10,11) 148.2287 estimate D2E/DX2 ! ! D28 D(2,8,10,12) -91.7713 estimate D2E/DX2 ! ! D29 D(2,8,10,13) 28.2287 estimate D2E/DX2 ! ! D30 D(8,10,13,14) -54.1713 estimate D2E/DX2 ! ! D31 D(11,10,13,14) -174.1713 estimate D2E/DX2 ! ! D32 D(12,10,13,14) 65.8287 estimate D2E/DX2 ! ! D33 D(10,13,14,5) 50.4911 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774908 1.424678 0.000000 2 6 0 -1.482176 -0.752068 0.000000 3 6 0 -0.067640 -0.752068 0.000000 4 1 0 -0.774908 2.488594 0.000000 5 1 0 -2.107530 -1.612795 0.000000 6 1 0 0.557714 -1.612795 0.000000 7 1 0 1.381320 0.922003 0.000000 8 7 0 -1.919291 0.593235 0.000000 9 7 0 0.369475 0.593235 0.000000 10 6 0 -3.317344 1.047490 0.000000 11 1 0 -3.391528 1.973372 0.531167 12 1 0 -3.646918 1.187362 -1.008324 13 1 0 -3.931216 0.312383 0.477157 14 17 0 -3.948339 -1.291513 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288766 0.000000 3 C 2.288766 1.414536 0.000000 4 H 1.063916 3.316944 3.316944 0.000000 5 H 3.316945 1.063917 2.214047 4.312456 0.000000 6 H 3.316945 2.214047 1.063917 4.312456 2.665244 7 H 2.214046 3.316945 2.214046 2.665244 4.312456 8 N 1.414535 1.414535 2.288766 2.214046 2.214047 9 N 1.414535 2.288766 1.414535 2.214046 3.316945 10 C 2.570263 2.570263 3.714698 2.922459 2.922459 11 H 2.725785 3.369835 4.331096 2.719245 3.845957 12 H 3.053110 3.076396 4.193964 3.310342 3.350718 13 H 3.380409 2.712662 4.035834 3.863400 2.694405 14 Cl 4.177124 2.524473 3.918014 4.935573 1.868636 6 7 8 9 10 6 H 0.000000 7 H 2.665244 0.000000 8 N 3.316945 3.316945 0.000000 9 N 2.214047 1.063917 2.288766 0.000000 10 C 4.700339 4.700340 1.470000 3.714698 0.000000 11 H 5.360900 4.916055 2.086720 4.041295 1.070000 12 H 5.151362 5.135203 2.086720 4.183434 1.070000 13 H 4.907594 5.368646 2.086720 4.336185 1.070000 14 Cl 4.517493 5.771042 2.769353 4.711242 2.422620 11 12 13 14 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 Cl 3.354348 2.693026 1.673456 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.654559 0.989656 0.000000 2 6 0 -0.250939 -0.818188 0.000000 3 6 0 -1.581632 -1.297948 0.000000 4 1 0 -2.015401 1.990511 0.000000 5 1 0 0.629276 -1.415800 0.000000 6 1 0 -1.877992 -2.319755 0.000000 7 1 0 -3.512493 -0.214538 0.000000 8 7 0 -0.296012 0.595629 0.000000 9 7 0 -2.449116 -0.180638 0.000000 10 6 0 0.865108 1.497128 0.000000 11 1 0 0.620869 2.393291 -0.531167 12 1 0 1.127708 1.740489 1.008324 13 1 0 1.691916 1.013796 -0.477157 14 17 0 2.252008 -0.489225 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8916743 1.3974554 1.0941794 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 358.2650186141 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 7.01D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6351829. 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(RHF) = -720.133815507 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -103.90809 -15.63899 -15.62664 -11.35431 -11.26325 Alpha occ. eigenvalues -- -11.24519 -11.17838 -10.30627 -7.76847 -7.76772 Alpha occ. eigenvalues -- -7.76651 -1.39022 -1.25835 -1.06242 -1.01432 Alpha occ. eigenvalues -- -0.93364 -0.87985 -0.82798 -0.80866 -0.68421 Alpha occ. eigenvalues -- -0.66993 -0.66725 -0.66113 -0.60438 -0.58767 Alpha occ. eigenvalues -- -0.56218 -0.45816 -0.36965 -0.31620 -0.30398 Alpha occ. eigenvalues -- -0.27717 Alpha virt. eigenvalues -- 0.08255 0.17112 0.18689 0.23819 0.28122 Alpha virt. eigenvalues -- 0.29679 0.33748 0.34015 0.35778 0.37701 Alpha virt. eigenvalues -- 0.40464 0.46120 0.50826 0.54018 0.62542 Alpha virt. eigenvalues -- 0.83636 0.85079 0.87468 0.89155 0.90679 Alpha virt. eigenvalues -- 0.92494 0.95941 0.98533 0.99736 1.02118 Alpha virt. eigenvalues -- 1.03349 1.05648 1.07586 1.13315 1.21819 Alpha virt. eigenvalues -- 1.24248 1.29161 1.29528 1.33231 1.34952 Alpha virt. eigenvalues -- 1.36692 1.38008 1.46211 1.50304 1.53581 Alpha virt. eigenvalues -- 1.54337 1.60764 1.77375 1.90962 1.94575 Alpha virt. eigenvalues -- 2.02027 2.05699 2.25381 2.92095 3.01910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.736998 -0.128689 -0.133143 0.367408 0.001276 0.001511 2 C -0.128689 5.158243 0.500089 0.001491 0.323094 -0.021513 3 C -0.133143 0.500089 5.145576 0.001453 -0.021005 0.380368 4 H 0.367408 0.001491 0.001453 0.345294 -0.000007 -0.000010 5 H 0.001276 0.323094 -0.021005 -0.000007 0.309933 -0.000489 6 H 0.001511 -0.021513 0.380368 -0.000010 -0.000489 0.361765 7 H -0.016601 0.001534 -0.011865 -0.000080 -0.000022 -0.000018 8 N 0.392151 0.260538 -0.075077 -0.021149 -0.017033 0.001959 9 N 0.354802 -0.053037 0.198589 -0.022973 0.001574 -0.024328 10 C -0.031992 -0.038364 0.002860 0.001014 0.005443 -0.000020 11 H -0.002142 0.002413 0.000003 0.000386 -0.000280 0.000001 12 H -0.001254 -0.000202 -0.000014 0.000028 0.000159 0.000000 13 H 0.001253 -0.001176 -0.000263 -0.000031 0.000490 -0.000001 14 Cl 0.000112 -0.111590 0.012645 0.000010 -0.018419 0.000106 7 8 9 10 11 12 1 C -0.016601 0.392151 0.354802 -0.031992 -0.002142 -0.001254 2 C 0.001534 0.260538 -0.053037 -0.038364 0.002413 -0.000202 3 C -0.011865 -0.075077 0.198589 0.002860 0.000003 -0.000014 4 H -0.000080 -0.021149 -0.022973 0.001014 0.000386 0.000028 5 H -0.000022 -0.017033 0.001574 0.005443 -0.000280 0.000159 6 H -0.000018 0.001959 -0.024328 -0.000020 0.000001 0.000000 7 H 0.294655 0.001317 0.318899 -0.000010 0.000000 0.000000 8 N 0.001317 7.375215 -0.072902 0.097895 -0.036757 -0.035030 9 N 0.318899 -0.072902 7.133863 0.000928 0.000057 -0.000002 10 C -0.000010 0.097895 0.000928 5.538062 0.340532 0.384368 11 H 0.000000 -0.036757 0.000057 0.340532 0.552237 -0.032235 12 H 0.000000 -0.035030 -0.000002 0.384368 -0.032235 0.455175 13 H 0.000000 -0.020348 -0.000027 0.356208 -0.028932 -0.016545 14 Cl 0.000004 -0.038392 -0.000181 -0.271287 0.015841 -0.011400 13 14 1 C 0.001253 0.000112 2 C -0.001176 -0.111590 3 C -0.000263 0.012645 4 H -0.000031 0.000010 5 H 0.000490 -0.018419 6 H -0.000001 0.000106 7 H 0.000000 0.000004 8 N -0.020348 -0.038392 9 N -0.000027 -0.000181 10 C 0.356208 -0.271287 11 H -0.028932 0.015841 12 H -0.016545 -0.011400 13 H 0.386477 -0.032295 14 Cl -0.032295 18.243152 Mulliken charges: 1 1 C 0.458311 2 C 0.107169 3 C -0.000215 4 H 0.327166 5 H 0.415287 6 H 0.300669 7 H 0.412188 8 N -0.812386 9 N -0.835262 10 C -0.385637 11 H 0.188876 12 H 0.256950 13 H 0.355191 14 Cl -0.788306 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.785477 2 C 0.522456 3 C 0.300454 8 N -0.812386 9 N -0.423075 10 C 0.415380 14 Cl -0.788306 Electronic spatial extent (au): = 1012.8188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.6718 Y= 2.9679 Z= -0.0541 Tot= 13.0149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8005 YY= -42.2131 ZZ= -53.5447 XY= 5.3156 XZ= -0.2687 YZ= 0.1441 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6144 YY= 6.9730 ZZ= -4.3586 XY= 5.3156 XZ= -0.2687 YZ= 0.1441 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -121.6683 YYY= 1.9480 ZZZ= 0.7156 XYY= -16.5205 XXY= 16.1700 XXZ= -0.9420 XZZ= 1.1017 YZZ= 3.1979 YYZ= 0.2521 XYZ= 0.3054 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -859.9132 YYYY= -297.4495 ZZZZ= -60.1235 XXXY= 43.5958 XXXZ= -2.7761 YYYX= 7.5759 YYYZ= -0.5559 ZZZX= 0.7309 ZZZY= 1.4621 XXYY= -191.6599 XXZZ= -179.8402 YYZZ= -69.6762 XXYZ= 0.1969 YYXZ= 1.0880 ZZXY= 1.0371 N-N= 3.582650186141D+02 E-N=-2.419465671017D+03 KE= 7.189903258560D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007399171 -0.084864665 0.000086792 2 6 0.104418758 0.021817431 -0.000356856 3 6 -0.058690905 0.027133959 0.000042724 4 1 -0.000596444 -0.001458350 0.000014033 5 1 0.015690024 0.007075361 -0.000431435 6 1 0.005457749 0.005776922 0.000032110 7 1 -0.051151449 -0.013402306 0.000047024 8 7 0.095989142 0.011397169 0.003167912 9 7 -0.026597964 0.028692773 0.000047471 10 6 0.003177551 0.075908724 0.009356171 11 1 0.011141385 0.017777151 0.001426611 12 1 -0.002883093 -0.003092730 -0.005215690 13 1 0.004753559 0.040699438 0.007454622 14 17 -0.093309141 -0.133460878 -0.015671489 ------------------------------------------------------------------- Cartesian Forces: Max 0.133460878 RMS 0.041319152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113847957 RMS 0.027460255 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00612 0.01097 0.01149 0.01390 0.01408 Eigenvalues --- 0.01500 0.01500 0.01594 0.01718 0.05779 Eigenvalues --- 0.07276 0.08262 0.11049 0.11170 0.11795 Eigenvalues --- 0.16000 0.16000 0.16000 0.17041 0.19062 Eigenvalues --- 0.20547 0.22101 0.23299 0.34521 0.35565 Eigenvalues --- 0.37230 0.37230 0.37257 0.37926 0.38010 Eigenvalues --- 0.38010 0.38010 0.38589 0.42667 0.43294 Eigenvalues --- 0.43294 RFO step: Lambda=-1.46826619D-01 EMin= 6.11597891D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.454 Iteration 1 RMS(Cart)= 0.04025937 RMS(Int)= 0.00114291 Iteration 2 RMS(Cart)= 0.00125518 RMS(Int)= 0.00055612 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00055611 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01051 -0.00146 0.00000 -0.00126 -0.00126 2.00925 R2 2.67308 -0.08520 0.00000 -0.06733 -0.06743 2.60565 R3 2.67308 -0.07829 0.00000 -0.06336 -0.06324 2.60984 R4 2.67309 -0.06530 0.00000 -0.04940 -0.04941 2.62368 R5 2.01051 0.03908 0.00000 0.03452 0.03448 2.04499 R6 2.67308 -0.01599 0.00000 -0.00913 -0.01011 2.66297 R7 2.01051 -0.00147 0.00000 -0.00126 -0.00126 2.00925 R8 2.67308 -0.02988 0.00000 -0.02402 -0.02384 2.64924 R9 3.53121 0.05935 0.00000 0.11966 0.12048 3.65169 R10 2.01051 -0.05279 0.00000 -0.04545 -0.04545 1.96506 R11 2.77790 0.01830 0.00000 0.01785 0.01694 2.79484 R12 2.02201 0.01532 0.00000 0.01339 0.01339 2.03539 R13 2.02201 0.00540 0.00000 0.00472 0.00472 2.02673 R14 2.02201 0.05908 0.00000 0.05201 0.05190 2.07391 R15 3.16237 0.11385 0.00000 0.19594 0.19653 3.35891 A1 2.19911 -0.00201 0.00000 -0.00154 -0.00142 2.19770 A2 2.19911 -0.00081 0.00000 0.00023 0.00036 2.19947 A3 1.88496 0.00283 0.00000 0.00132 0.00106 1.88601 A4 2.19911 0.01606 0.00000 0.01315 0.01382 2.21294 A5 1.88496 -0.01391 0.00000 -0.01450 -0.01451 1.87045 A6 2.19912 -0.00215 0.00000 0.00135 0.00067 2.19979 A7 2.19911 0.01040 0.00000 0.01302 0.01308 2.21220 A8 1.88496 -0.00510 0.00000 -0.00282 -0.00295 1.88201 A9 2.19912 -0.00530 0.00000 -0.01020 -0.01014 2.18898 A10 2.02632 0.04429 0.00000 0.05785 0.05847 2.08480 A11 1.88496 0.00870 0.00000 0.00888 0.00927 1.89423 A12 2.19912 -0.01776 0.00000 -0.02611 -0.02492 2.17419 A13 2.19911 0.00906 0.00000 0.01724 0.01565 2.21476 A14 1.88496 0.00749 0.00000 0.00713 0.00712 1.89208 A15 2.19912 -0.00682 0.00000 -0.00811 -0.00811 2.19100 A16 2.19911 -0.00067 0.00000 0.00099 0.00099 2.20010 A17 1.91063 -0.00745 0.00000 -0.01180 -0.01113 1.89950 A18 1.91063 0.00460 0.00000 0.00004 -0.00030 1.91034 A19 1.91063 -0.01473 0.00000 -0.01269 -0.01349 1.89714 A20 1.91063 0.00038 0.00000 0.00208 0.00199 1.91263 A21 1.91063 0.02244 0.00000 0.03092 0.03122 1.94186 A22 1.91063 -0.00524 0.00000 -0.00854 -0.00849 1.90214 A23 2.13788 0.04034 0.00000 0.05874 0.05903 2.19691 A24 1.72613 -0.06338 0.00000 -0.09565 -0.09356 1.63257 D1 3.14159 0.00061 0.00000 0.00032 0.00032 -3.14128 D2 0.00000 0.00004 0.00000 0.00080 0.00098 0.00098 D3 0.00000 0.00160 0.00000 0.00140 0.00153 0.00153 D4 3.14159 0.00103 0.00000 0.00188 0.00219 -3.13940 D5 3.14159 -0.00002 0.00000 0.00018 0.00029 -3.14130 D6 0.00000 0.00065 0.00000 0.00088 0.00094 0.00094 D7 0.00000 -0.00101 0.00000 -0.00090 -0.00093 -0.00093 D8 3.14159 -0.00034 0.00000 -0.00020 -0.00027 3.14132 D9 0.00000 0.00290 0.00000 0.00368 0.00366 0.00366 D10 3.14159 0.00440 0.00000 0.00544 0.00554 -3.13606 D11 3.14159 -0.00055 0.00000 -0.00096 -0.00091 3.14068 D12 0.00000 0.00095 0.00000 0.00080 0.00096 0.00096 D13 3.14159 -0.00367 0.00000 -0.00494 -0.00597 3.13562 D14 0.00000 0.00039 0.00000 0.00052 -0.00057 -0.00057 D15 0.00000 -0.00157 0.00000 -0.00136 -0.00155 -0.00155 D16 3.14159 -0.00101 0.00000 -0.00184 -0.00223 3.13937 D17 3.14159 -0.00503 0.00000 -0.00600 -0.00608 3.13552 D18 0.00000 -0.00446 0.00000 -0.00648 -0.00676 -0.00676 D19 0.00000 0.00004 0.00000 0.00006 -0.00004 -0.00004 D20 3.14159 -0.00063 0.00000 -0.00064 -0.00070 3.14090 D21 3.14159 0.00154 0.00000 0.00182 0.00181 -3.13978 D22 0.00000 0.00087 0.00000 0.00111 0.00115 0.00115 D23 -0.29277 0.01596 0.00000 0.03107 0.03012 -0.26265 D24 -0.55451 0.00121 0.00000 0.00514 0.00502 -0.54949 D25 1.53988 -0.00008 0.00000 0.00048 0.00052 1.54040 D26 -2.64891 -0.01269 0.00000 -0.01773 -0.01811 -2.66702 D27 2.58708 0.00054 0.00000 0.00571 0.00580 2.59288 D28 -1.60171 -0.00074 0.00000 0.00105 0.00130 -1.60041 D29 0.49268 -0.01336 0.00000 -0.01716 -0.01733 0.47535 D30 -0.94547 -0.00110 0.00000 0.00567 0.00655 -0.93892 D31 -3.03986 0.00331 0.00000 0.00897 0.00957 -3.03029 D32 1.14893 -0.00769 0.00000 -0.00729 -0.00695 1.14198 D33 0.88124 -0.01398 0.00000 -0.03137 -0.02963 0.85160 Item Value Threshold Converged? Maximum Force 0.113848 0.000450 NO RMS Force 0.027460 0.000300 NO Maximum Displacement 0.199764 0.001800 NO RMS Displacement 0.040380 0.001200 NO Predicted change in Energy=-5.831288D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780721 1.404962 0.001783 2 6 0 -1.463612 -0.752759 -0.001513 3 6 0 -0.075287 -0.739306 -0.001919 4 1 0 -0.786964 2.468194 0.003277 5 1 0 -2.103303 -1.625604 0.002044 6 1 0 0.569100 -1.585039 -0.001912 7 1 0 1.325546 0.934143 0.000992 8 7 0 -1.892613 0.589535 -0.000465 9 7 0 0.341047 0.599365 0.000159 10 6 0 -3.289543 1.075253 -0.002347 11 1 0 -3.333285 2.010241 0.530565 12 1 0 -3.615253 1.222225 -1.013565 13 1 0 -3.926273 0.317130 0.471210 14 17 0 -4.022126 -1.397223 0.011690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263208 0.000000 3 C 2.257330 1.388391 0.000000 4 H 1.063252 3.291264 3.285509 0.000000 5 H 3.306592 1.082162 2.213231 4.300225 0.000000 6 H 3.280569 2.196499 1.063249 4.274065 2.672714 7 H 2.158248 3.259609 2.182378 2.610750 4.278939 8 N 1.378851 1.409183 2.251332 2.179870 2.225138 9 N 1.381070 2.255003 1.401919 2.182874 3.305350 10 C 2.530397 2.583728 3.691079 2.864126 2.949883 11 H 2.676108 3.378306 4.296289 2.640361 3.874475 12 H 3.016437 3.091014 4.171617 3.253556 3.380471 13 H 3.361284 2.726321 4.021194 3.834227 2.705097 14 Cl 4.284745 2.638465 4.001322 5.040615 1.932390 6 7 8 9 10 6 H 0.000000 7 H 2.630303 0.000000 8 N 3.284632 3.236558 0.000000 9 N 2.196276 1.039864 2.233682 0.000000 10 C 4.686820 4.617247 1.478965 3.661647 0.000000 11 H 5.332746 4.810732 2.091873 3.971475 1.077085 12 H 5.139356 5.052110 2.096224 4.131331 1.072497 13 H 4.904127 5.308805 2.105339 4.302506 1.097466 14 Cl 4.595086 5.833779 2.912418 4.798309 2.578762 11 12 13 14 11 H 0.000000 12 H 1.756363 0.000000 13 H 1.794933 1.766490 0.000000 14 Cl 3.514903 2.842218 1.777457 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699072 0.934630 -0.004596 2 6 0 -0.265011 -0.816224 0.005013 3 6 0 -1.559415 -1.318362 0.003378 4 1 0 -2.087392 1.924425 -0.008705 5 1 0 0.652663 -1.389766 0.004536 6 1 0 -1.844397 -2.342707 0.004527 7 1 0 -3.480760 -0.283410 -0.005689 8 7 0 -0.364135 0.589463 0.001272 9 7 0 -2.442305 -0.229395 -0.002606 10 6 0 0.753222 1.558403 0.003976 11 1 0 0.448467 2.442058 -0.531179 12 1 0 0.998964 1.817416 1.015298 13 1 0 1.626681 1.089486 -0.466788 14 17 0 2.350148 -0.466392 -0.002900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8216921 1.3451400 1.0585352 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 355.5336424179 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 6.37D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.000281 0.000057 -0.013539 Ang= 1.55 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6351839. 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(RHF) = -720.188412744 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006421700 -0.061434770 -0.000535049 2 6 0.069189628 0.005486441 -0.000260063 3 6 -0.041454448 0.013183112 0.000117169 4 1 -0.000539163 -0.000899115 0.000062321 5 1 0.015066198 0.019348664 -0.000703147 6 1 0.004690357 0.004920197 0.000040018 7 1 -0.034946004 -0.010185928 0.000064304 8 7 0.062880773 0.010658235 0.002017439 9 7 -0.013647241 0.024837531 0.000117560 10 6 -0.007015000 0.039098595 0.014871839 11 1 0.007497884 0.008522953 0.000357591 12 1 -0.001584432 -0.003098235 -0.004270947 13 1 0.014006867 0.037565349 -0.003431215 14 17 -0.067723719 -0.088003028 -0.008447821 ------------------------------------------------------------------- Cartesian Forces: Max 0.088003028 RMS 0.028180676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073354631 RMS 0.017856729 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.46D-02 DEPred=-5.83D-02 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1416D-01 Trust test= 9.36D-01 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06812592 RMS(Int)= 0.02130137 Iteration 2 RMS(Cart)= 0.01764576 RMS(Int)= 0.00298865 Iteration 3 RMS(Cart)= 0.00017975 RMS(Int)= 0.00298259 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00298259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00925 -0.00090 -0.00251 0.00000 -0.00251 2.00674 R2 2.60565 -0.05888 -0.13487 0.00000 -0.13538 2.47027 R3 2.60984 -0.05193 -0.12648 0.00000 -0.12577 2.48408 R4 2.62368 -0.04296 -0.09881 0.00000 -0.09893 2.52475 R5 2.04499 0.01535 0.06896 0.00000 0.06879 2.11378 R6 2.66297 -0.01247 -0.02023 0.00000 -0.02523 2.63774 R7 2.00925 -0.00107 -0.00252 0.00000 -0.00252 2.00673 R8 2.64924 -0.01653 -0.04768 0.00000 -0.04671 2.60253 R9 3.65169 0.04355 0.24095 0.00000 0.24471 3.89640 R10 1.96506 -0.03636 -0.09091 0.00000 -0.09091 1.87415 R11 2.79484 0.01186 0.03388 0.00000 0.02935 2.82419 R12 2.03539 0.00727 0.02678 0.00000 0.02678 2.06217 R13 2.02673 0.00408 0.00944 0.00000 0.00944 2.03616 R14 2.07391 0.02263 0.10381 0.00000 0.10341 2.17732 R15 3.35891 0.07335 0.39307 0.00000 0.39569 3.75459 A1 2.19770 -0.00260 -0.00283 0.00000 -0.00218 2.19552 A2 2.19947 -0.00151 0.00071 0.00000 0.00136 2.20084 A3 1.88601 0.00410 0.00212 0.00000 0.00080 1.88682 A4 2.21294 0.01429 0.02765 0.00000 0.03134 2.24427 A5 1.87045 -0.00777 -0.02901 0.00000 -0.02899 1.84145 A6 2.19979 -0.00653 0.00135 0.00000 -0.00242 2.19737 A7 2.21220 0.00911 0.02617 0.00000 0.02654 2.23874 A8 1.88201 -0.00474 -0.00589 0.00000 -0.00665 1.87536 A9 2.18898 -0.00438 -0.02028 0.00000 -0.01990 2.16907 A10 2.08480 0.03390 0.11695 0.00000 0.11950 2.20430 A11 1.89423 0.00515 0.01854 0.00000 0.02061 1.91484 A12 2.17419 -0.00969 -0.04984 0.00000 -0.04356 2.13063 A13 2.21476 0.00454 0.03130 0.00000 0.02295 2.23771 A14 1.89208 0.00325 0.01424 0.00000 0.01422 1.90630 A15 2.19100 -0.00321 -0.01622 0.00000 -0.01621 2.17480 A16 2.20010 -0.00005 0.00198 0.00000 0.00199 2.20209 A17 1.89950 -0.00521 -0.02226 0.00000 -0.01841 1.88109 A18 1.91034 0.00170 -0.00059 0.00000 -0.00242 1.90791 A19 1.89714 -0.00709 -0.02699 0.00000 -0.03179 1.86535 A20 1.91263 0.00125 0.00398 0.00000 0.00338 1.91601 A21 1.94186 0.01329 0.06244 0.00000 0.06426 2.00612 A22 1.90214 -0.00408 -0.01699 0.00000 -0.01689 1.88525 A23 2.19691 0.02686 0.11806 0.00000 0.11851 2.31543 A24 1.63257 -0.04268 -0.18712 0.00000 -0.17456 1.45800 D1 -3.14128 0.00034 0.00063 0.00000 0.00064 -3.14064 D2 0.00098 0.00012 0.00195 0.00000 0.00281 0.00379 D3 0.00153 0.00085 0.00306 0.00000 0.00375 0.00528 D4 -3.13940 0.00063 0.00438 0.00000 0.00592 -3.13348 D5 -3.14130 -0.00001 0.00058 0.00000 0.00115 -3.14016 D6 0.00094 0.00038 0.00188 0.00000 0.00217 0.00311 D7 -0.00093 -0.00052 -0.00185 0.00000 -0.00198 -0.00291 D8 3.14132 -0.00013 -0.00055 0.00000 -0.00096 3.14036 D9 0.00366 0.00176 0.00732 0.00000 0.00724 0.01090 D10 -3.13606 0.00271 0.01107 0.00000 0.01165 -3.12441 D11 3.14068 -0.00044 -0.00183 0.00000 -0.00170 3.13898 D12 0.00096 0.00052 0.00193 0.00000 0.00271 0.00368 D13 3.13562 -0.00226 -0.01194 0.00000 -0.01701 3.11861 D14 -0.00057 0.00033 -0.00113 0.00000 -0.00634 -0.00691 D15 -0.00155 -0.00085 -0.00309 0.00000 -0.00406 -0.00561 D16 3.13937 -0.00063 -0.00445 0.00000 -0.00644 3.13293 D17 3.13552 -0.00296 -0.01215 0.00000 -0.01257 3.12295 D18 -0.00676 -0.00274 -0.01351 0.00000 -0.01495 -0.02170 D19 -0.00004 -0.00002 -0.00008 0.00000 -0.00062 -0.00065 D20 3.14090 -0.00041 -0.00139 0.00000 -0.00167 3.13923 D21 -3.13978 0.00090 0.00362 0.00000 0.00351 -3.13627 D22 0.00115 0.00051 0.00230 0.00000 0.00246 0.00361 D23 -0.26265 0.01014 0.06025 0.00000 0.05530 -0.20734 D24 -0.54949 0.00069 0.01004 0.00000 0.00937 -0.54012 D25 1.54040 0.00008 0.00103 0.00000 0.00116 1.54156 D26 -2.66702 -0.00806 -0.03623 0.00000 -0.03835 -2.70538 D27 2.59288 0.00043 0.01161 0.00000 0.01199 2.60487 D28 -1.60041 -0.00019 0.00260 0.00000 0.00378 -1.59663 D29 0.47535 -0.00832 -0.03466 0.00000 -0.03574 0.43961 D30 -0.93892 -0.00087 0.01309 0.00000 0.01748 -0.92144 D31 -3.03029 0.00197 0.01914 0.00000 0.02252 -3.00777 D32 1.14198 -0.00532 -0.01389 0.00000 -0.01221 1.12977 D33 0.85160 -0.00815 -0.05927 0.00000 -0.04995 0.80165 Item Value Threshold Converged? Maximum Force 0.073355 0.000450 NO RMS Force 0.017857 0.000300 NO Maximum Displacement 0.403013 0.001800 NO RMS Displacement 0.079821 0.001200 NO Predicted change in Energy=-4.014223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789911 1.368531 0.006455 2 6 0 -1.430065 -0.747619 -0.005140 3 6 0 -0.094473 -0.713033 -0.006966 4 1 0 -0.806755 2.430306 0.011765 5 1 0 -2.104843 -1.639671 0.005276 6 1 0 0.584607 -1.529433 -0.007927 7 1 0 1.215110 0.953509 0.003467 8 7 0 -1.837952 0.587282 -0.001014 9 7 0 0.284373 0.611011 0.000831 10 6 0 -3.231083 1.128262 -0.007756 11 1 0 -3.222103 2.078571 0.528590 12 1 0 -3.546836 1.287031 -1.025635 13 1 0 -3.907226 0.316855 0.452663 14 17 0 -4.166130 -1.610489 0.045391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.210887 0.000000 3 C 2.194703 1.336041 0.000000 4 H 1.061923 3.238520 3.223085 0.000000 5 H 3.283036 1.118566 2.213684 4.271977 0.000000 6 H 3.207444 2.161052 1.061913 4.197119 2.691741 7 H 2.047526 3.144975 2.119547 2.503785 4.212681 8 N 1.307209 1.395833 2.174988 2.111935 2.242898 9 N 1.314517 2.187513 1.377199 2.121442 3.282369 10 C 2.453008 2.600500 3.637127 2.751920 2.988317 11 H 2.586956 3.388749 4.226339 2.494941 3.917583 12 H 2.944908 3.108364 4.117858 3.145047 3.421652 13 H 3.320057 2.734779 3.976055 3.778093 2.697542 14 Cl 4.502769 2.869347 4.169720 5.254955 2.061884 6 7 8 9 10 6 H 0.000000 7 H 2.561770 0.000000 8 N 3.217036 3.074952 0.000000 9 N 2.161416 0.991758 2.122458 0.000000 10 C 4.650036 4.449640 1.494496 3.553316 0.000000 11 H 5.272247 4.607644 2.102451 3.837661 1.091254 12 H 5.102648 4.883279 2.111819 4.023530 1.077491 13 H 4.878267 5.181258 2.135615 4.226132 1.152188 14 Cl 4.751728 5.961006 3.201994 4.974337 2.894460 11 12 13 14 11 H 0.000000 12 H 1.774149 0.000000 13 H 1.891773 1.804574 0.000000 14 Cl 3.838468 3.150594 1.986846 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.782936 0.824717 -0.016666 2 6 0 -0.294730 -0.809931 0.017854 3 6 0 -1.515223 -1.353409 0.011910 4 1 0 -2.224507 1.790362 -0.031593 5 1 0 0.698265 -1.324858 0.019362 6 1 0 -1.776962 -2.382550 0.016548 7 1 0 -3.414269 -0.412658 -0.021071 8 7 0 -0.500842 0.570529 0.003795 9 7 0 -2.426789 -0.321304 -0.010109 10 6 0 0.523877 1.658361 0.013363 11 1 0 0.111718 2.509168 -0.531693 12 1 0 0.731455 1.943505 1.031494 13 1 0 1.487445 1.214182 -0.435836 14 17 0 2.546726 -0.411773 -0.009516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7300083 1.2409150 0.9890473 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 351.7319690618 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.15D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999663 0.000780 0.000291 -0.025957 Ang= 2.98 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6351730. 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(RHF) = -720.235579284 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003211801 0.005432366 -0.001237527 2 6 -0.005806148 -0.027280748 -0.000053496 3 6 0.006474149 -0.015225148 0.000251303 4 1 -0.000137522 0.000270123 0.000130717 5 1 0.017114908 0.036996800 -0.001348286 6 1 0.003319526 0.002997237 0.000030381 7 1 0.006023350 0.000097490 0.000178774 8 7 -0.020832556 0.002691798 0.000152675 9 7 0.022773521 0.006905672 0.000151336 10 6 -0.021515049 -0.010173995 0.021274567 11 1 0.000410211 -0.006737134 -0.001512758 12 1 0.000573118 -0.002553438 -0.001658267 13 1 0.025319667 0.040786648 -0.015340960 14 17 -0.030505372 -0.034207672 -0.001018459 ------------------------------------------------------------------- Cartesian Forces: Max 0.040786648 RMS 0.015070358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027394326 RMS 0.008189554 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00569 0.00974 0.01152 0.01305 0.01402 Eigenvalues --- 0.01500 0.01500 0.01583 0.01727 0.05758 Eigenvalues --- 0.07446 0.08370 0.10726 0.11096 0.11393 Eigenvalues --- 0.15930 0.16000 0.16014 0.16677 0.18070 Eigenvalues --- 0.21205 0.22137 0.23590 0.34677 0.35472 Eigenvalues --- 0.37223 0.37232 0.37465 0.37823 0.38009 Eigenvalues --- 0.38010 0.38275 0.38815 0.42789 0.43293 Eigenvalues --- 0.52403 RFO step: Lambda=-2.27174855D-02 EMin= 5.68540511D-03 Quartic linear search produced a step of 0.15423. Iteration 1 RMS(Cart)= 0.04278151 RMS(Int)= 0.00525551 Iteration 2 RMS(Cart)= 0.00398200 RMS(Int)= 0.00126709 Iteration 3 RMS(Cart)= 0.00000834 RMS(Int)= 0.00126706 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00674 0.00027 -0.00039 0.00087 0.00049 2.00723 R2 2.47027 0.01493 -0.02088 0.04391 0.02280 2.49306 R3 2.48408 0.01915 -0.01940 0.05417 0.03509 2.51917 R4 2.52475 0.01789 -0.01526 0.04877 0.03347 2.55822 R5 2.11378 -0.01969 0.01061 -0.05339 -0.04288 2.07090 R6 2.63774 0.00394 -0.00389 0.01201 0.00601 2.64375 R7 2.00673 -0.00018 -0.00039 -0.00034 -0.00073 2.00600 R8 2.60253 0.01275 -0.00720 0.03365 0.02690 2.62942 R9 3.89640 0.02025 0.03774 0.20138 0.24044 4.13683 R10 1.87415 0.00569 -0.01402 0.02111 0.00709 1.88124 R11 2.82419 0.00387 0.00453 0.01002 0.01282 2.83701 R12 2.06217 -0.00661 0.00413 -0.01930 -0.01517 2.04700 R13 2.03616 0.00102 0.00146 0.00223 0.00368 2.03985 R14 2.17732 -0.02739 0.01595 -0.07941 -0.06352 2.11380 R15 3.75459 0.02536 0.06103 0.16866 0.23073 3.98532 A1 2.19552 -0.00333 -0.00034 -0.01574 -0.01579 2.17974 A2 2.20084 -0.00307 0.00021 -0.01459 -0.01408 2.18675 A3 1.88682 0.00640 0.00012 0.03036 0.02988 1.91670 A4 2.24427 0.00629 0.00483 0.02840 0.03500 2.27928 A5 1.84145 0.00588 -0.00447 0.02200 0.01764 1.85910 A6 2.19737 -0.01218 -0.00037 -0.05047 -0.05275 2.14462 A7 2.23874 0.00461 0.00409 0.02338 0.02763 2.26637 A8 1.87536 -0.00025 -0.00103 0.00246 0.00110 1.87646 A9 2.16907 -0.00436 -0.00307 -0.02584 -0.02874 2.14033 A10 2.20430 0.02158 0.01843 0.09303 0.11154 2.31584 A11 1.91484 -0.00519 0.00318 -0.02678 -0.02284 1.89199 A12 2.13063 0.00713 -0.00672 0.02700 0.02297 2.15360 A13 2.23771 -0.00195 0.00354 -0.00024 -0.00022 2.23749 A14 1.90630 -0.00685 0.00219 -0.02798 -0.02577 1.88052 A15 2.17480 0.00529 -0.00250 0.02582 0.02331 2.19811 A16 2.20209 0.00156 0.00031 0.00217 0.00247 2.20456 A17 1.88109 -0.00161 -0.00284 -0.00458 -0.00599 1.87510 A18 1.90791 -0.00195 -0.00037 -0.01963 -0.02065 1.88726 A19 1.86535 0.00375 -0.00490 0.03359 0.02704 1.89238 A20 1.91601 0.00232 0.00052 0.01540 0.01570 1.93171 A21 2.00612 -0.00031 0.00991 -0.01399 -0.00327 2.00285 A22 1.88525 -0.00229 -0.00261 -0.01131 -0.01380 1.87145 A23 2.31543 0.01052 0.01828 0.04915 0.06676 2.38219 A24 1.45800 -0.01768 -0.02692 -0.09401 -0.11586 1.34215 D1 -3.14064 0.00007 0.00010 -0.00270 -0.00258 3.13996 D2 0.00379 0.00008 0.00043 0.00808 0.00894 0.01272 D3 0.00528 -0.00007 0.00058 -0.01015 -0.00922 -0.00394 D4 -3.13348 -0.00006 0.00091 0.00063 0.00230 -3.13118 D5 -3.14016 -0.00012 0.00018 -0.00006 0.00038 -3.13978 D6 0.00311 0.00006 0.00033 -0.00083 -0.00031 0.00281 D7 -0.00291 0.00002 -0.00031 0.00742 0.00704 0.00414 D8 3.14036 0.00020 -0.00015 0.00665 0.00636 -3.13646 D9 0.01090 0.00073 0.00112 0.00134 0.00269 0.01358 D10 -3.12441 0.00104 0.00180 0.00159 0.00398 -3.12042 D11 3.13898 -0.00037 -0.00026 -0.00437 -0.00463 3.13435 D12 0.00368 -0.00006 0.00042 -0.00412 -0.00333 0.00035 D13 3.11861 -0.00038 -0.00262 -0.02517 -0.02993 3.08868 D14 -0.00691 0.00076 -0.00098 -0.01907 -0.02223 -0.02914 D15 -0.00561 0.00010 -0.00063 0.00897 0.00777 0.00216 D16 3.13293 0.00010 -0.00099 -0.00260 -0.00443 3.12850 D17 3.12295 -0.00078 -0.00194 0.00423 0.00198 3.12492 D18 -0.02170 -0.00078 -0.00231 -0.00734 -0.01022 -0.03192 D19 -0.00065 0.00004 -0.00010 -0.00177 -0.00204 -0.00270 D20 3.13923 -0.00014 -0.00026 -0.00096 -0.00133 3.13790 D21 -3.13627 0.00029 0.00054 -0.00175 -0.00110 -3.13738 D22 0.00361 0.00012 0.00038 -0.00093 -0.00039 0.00322 D23 -0.20734 0.00502 0.00853 0.05071 0.05772 -0.14962 D24 -0.54012 -0.00097 0.00145 -0.00949 -0.00845 -0.54857 D25 1.54156 -0.00022 0.00018 -0.00475 -0.00458 1.53698 D26 -2.70538 -0.00189 -0.00592 -0.00990 -0.01715 -2.72253 D27 2.60487 -0.00096 0.00185 0.00345 0.00549 2.61035 D28 -1.59663 -0.00021 0.00058 0.00820 0.00936 -1.58728 D29 0.43961 -0.00187 -0.00551 0.00304 -0.00322 0.43640 D30 -0.92144 -0.00045 0.00270 0.00839 0.01335 -0.90809 D31 -3.00777 -0.00089 0.00347 -0.00099 0.00366 -3.00411 D32 1.12977 -0.00193 -0.00188 -0.00272 -0.00396 1.12581 D33 0.80165 -0.00330 -0.00770 -0.05019 -0.05335 0.74830 Item Value Threshold Converged? Maximum Force 0.027394 0.000450 NO RMS Force 0.008190 0.000300 NO Maximum Displacement 0.260302 0.001800 NO RMS Displacement 0.046197 0.001200 NO Predicted change in Energy=-1.307683D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773533 1.368858 0.009269 2 6 0 -1.421131 -0.739037 -0.012577 3 6 0 -0.067583 -0.715626 -0.013230 4 1 0 -0.792491 2.430816 0.019804 5 1 0 -2.119696 -1.583363 -0.004780 6 1 0 0.626661 -1.518652 -0.017328 7 1 0 1.264853 0.955237 0.009201 8 7 0 -1.842030 0.595063 0.003530 9 7 0 0.328135 0.618253 0.002773 10 6 0 -3.246403 1.125640 -0.004660 11 1 0 -3.241434 2.065484 0.533898 12 1 0 -3.542576 1.276376 -1.031671 13 1 0 -3.922182 0.343931 0.423663 14 17 0 -4.303876 -1.701865 0.082108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.205240 0.000000 3 C 2.200897 1.353751 0.000000 4 H 1.062179 3.231750 3.229037 0.000000 5 H 3.244682 1.095874 2.228050 4.227968 0.000000 6 H 3.209200 2.191181 1.061528 4.196864 2.747148 7 H 2.079928 3.175776 2.137212 2.531819 4.230823 8 N 1.319272 1.399013 2.206093 2.114660 2.196066 9 N 1.333088 2.214137 1.391432 2.131074 3.292271 10 C 2.484841 2.609348 3.673585 2.779527 2.933967 11 H 2.617452 3.387842 4.255261 2.528850 3.855198 12 H 2.959681 3.098543 4.132901 3.162483 3.355175 13 H 3.337093 2.760141 4.021376 3.783274 2.673384 14 Cl 4.679526 3.040760 4.350624 5.423353 2.189117 6 7 8 9 10 6 H 0.000000 7 H 2.555019 0.000000 8 N 3.250024 3.127695 0.000000 9 N 2.157750 0.995510 2.170289 0.000000 10 C 4.689676 4.514494 1.501281 3.610376 0.000000 11 H 5.302078 4.670607 2.098037 3.888237 1.083225 12 H 5.120899 4.929292 2.104207 4.060247 1.079440 13 H 4.935145 5.239352 2.136963 4.279906 1.118574 14 Cl 4.934941 6.170596 3.367898 5.181193 3.020027 11 12 13 14 11 H 0.000000 12 H 1.778872 0.000000 13 H 1.854539 1.769619 0.000000 14 Cl 3.940281 3.269556 2.108941 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838403 0.813512 -0.023992 2 6 0 -0.337051 -0.800732 0.032934 3 6 0 -1.565221 -1.369959 0.018113 4 1 0 -2.284157 1.777325 -0.048333 5 1 0 0.659757 -1.255914 0.044111 6 1 0 -1.839889 -2.395313 0.025034 7 1 0 -3.492265 -0.447654 -0.041301 8 7 0 -0.539686 0.583224 0.003932 9 7 0 -2.502572 -0.342337 -0.019931 10 6 0 0.492556 1.673193 0.020851 11 1 0 0.086873 2.512992 -0.530090 12 1 0 0.677077 1.945183 1.049036 13 1 0 1.448222 1.261479 -0.389517 14 17 0 2.678171 -0.410611 -0.016729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6800905 1.1432956 0.9241980 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 344.9125092464 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.42D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000171 0.000247 -0.003389 Ang= -0.39 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6351475. 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(RHF) = -720.251439834 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000889631 0.004323993 0.000455976 2 6 0.005568137 -0.015296459 0.000840086 3 6 -0.008130925 -0.005933970 0.000244555 4 1 0.000225052 0.000844724 0.000144678 5 1 0.008630741 0.020273859 -0.000899194 6 1 0.000386825 0.000327618 -0.000060432 7 1 0.001263201 0.000698988 0.000037937 8 7 0.009490565 0.000740024 0.000238203 9 7 -0.012398397 0.001684597 -0.000599081 10 6 -0.010264757 -0.008301166 0.006630470 11 1 -0.000808170 -0.002566965 0.000213327 12 1 0.000521392 0.000076651 -0.000173944 13 1 0.018290533 0.022075046 -0.007135216 14 17 -0.013663828 -0.018946938 0.000062635 ------------------------------------------------------------------- Cartesian Forces: Max 0.022075046 RMS 0.008118336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015664758 RMS 0.004300208 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.59D-02 DEPred=-1.31D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 8.4853D-01 1.2416D+00 Trust test= 1.21D+00 RLast= 4.14D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00543 0.00910 0.01147 0.01279 0.01410 Eigenvalues --- 0.01499 0.01500 0.01583 0.01735 0.05229 Eigenvalues --- 0.06095 0.07796 0.09480 0.10876 0.11622 Eigenvalues --- 0.15687 0.16002 0.16014 0.16239 0.17704 Eigenvalues --- 0.21452 0.22261 0.25419 0.34782 0.35336 Eigenvalues --- 0.36047 0.37229 0.37243 0.37700 0.38009 Eigenvalues --- 0.38012 0.38157 0.38614 0.42817 0.43339 Eigenvalues --- 0.62149 RFO step: Lambda=-9.41584883D-03 EMin= 5.43107342D-03 Quartic linear search produced a step of 0.74117. Iteration 1 RMS(Cart)= 0.04792339 RMS(Int)= 0.01280183 Iteration 2 RMS(Cart)= 0.00983268 RMS(Int)= 0.00252008 Iteration 3 RMS(Cart)= 0.00006802 RMS(Int)= 0.00251926 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00251926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00723 0.00084 0.00036 0.00347 0.00383 2.01106 R2 2.49306 -0.00436 0.01690 -0.02434 -0.00780 2.48526 R3 2.51917 -0.00544 0.02601 -0.03087 -0.00439 2.51478 R4 2.55822 -0.01053 0.02480 -0.05001 -0.02528 2.53294 R5 2.07090 -0.01287 -0.03178 -0.03823 -0.07038 2.00052 R6 2.64375 0.00016 0.00445 -0.00074 -0.00001 2.64374 R7 2.00600 0.00001 -0.00054 0.00009 -0.00045 2.00555 R8 2.62942 0.00399 0.01993 0.00782 0.02839 2.65782 R9 4.13683 0.00674 0.17820 0.06747 0.24752 4.38435 R10 1.88124 0.00143 0.00526 0.00269 0.00795 1.88919 R11 2.83701 -0.00126 0.00950 -0.00943 -0.00277 2.83424 R12 2.04700 -0.00212 -0.01124 -0.00464 -0.01588 2.03112 R13 2.03985 0.00003 0.00273 -0.00034 0.00239 2.04224 R14 2.11380 -0.01566 -0.04708 -0.04920 -0.09627 2.01753 R15 3.98532 0.01458 0.17101 0.13658 0.30960 4.29492 A1 2.17974 0.00356 -0.01170 0.02945 0.01827 2.19801 A2 2.18675 0.00308 -0.01044 0.02387 0.01394 2.20069 A3 1.91670 -0.00664 0.02214 -0.05330 -0.03223 1.88446 A4 2.27928 0.00290 0.02594 0.01227 0.04122 2.32050 A5 1.85910 -0.00055 0.01308 -0.01057 0.00294 1.86204 A6 2.14462 -0.00236 -0.03910 -0.00152 -0.04409 2.10053 A7 2.26637 0.00188 0.02048 0.00790 0.02871 2.29508 A8 1.87646 -0.00274 0.00082 -0.01883 -0.01868 1.85778 A9 2.14033 0.00086 -0.02130 0.01097 -0.01002 2.13031 A10 2.31584 0.01062 0.08267 0.06429 0.14613 2.46197 A11 1.89199 0.00504 -0.01693 0.04008 0.02452 1.91652 A12 2.15360 -0.00058 0.01702 -0.00813 0.01311 2.16671 A13 2.23749 -0.00446 -0.00017 -0.03197 -0.03783 2.19966 A14 1.88052 0.00489 -0.01910 0.04270 0.02341 1.90393 A15 2.19811 -0.00266 0.01728 -0.02520 -0.00785 2.19026 A16 2.20456 -0.00223 0.00183 -0.01751 -0.01560 2.18895 A17 1.87510 -0.00027 -0.00444 0.00391 0.00119 1.87629 A18 1.88726 0.00002 -0.01531 0.00905 -0.00746 1.87980 A19 1.89238 0.00098 0.02004 -0.00921 0.00952 1.90191 A20 1.93171 0.00051 0.01164 0.00475 0.01632 1.94803 A21 2.00285 -0.00080 -0.00242 -0.02696 -0.02716 1.97569 A22 1.87145 -0.00038 -0.01023 0.01983 0.00815 1.87960 A23 2.38219 0.00735 0.04948 0.05162 0.09673 2.47892 A24 1.34215 -0.01033 -0.08587 -0.07797 -0.15256 1.18958 D1 3.13996 0.00021 -0.00191 0.00658 0.00476 -3.13846 D2 0.01272 0.00018 0.00662 0.00779 0.01548 0.02820 D3 -0.00394 0.00063 -0.00683 0.01903 0.01316 0.00922 D4 -3.13118 0.00059 0.00171 0.02024 0.02388 -3.10730 D5 -3.13978 -0.00005 0.00028 -0.00452 -0.00364 3.13976 D6 0.00281 0.00021 -0.00023 0.00420 0.00454 0.00735 D7 0.00414 -0.00046 0.00522 -0.01704 -0.01207 -0.00793 D8 -3.13646 -0.00021 0.00471 -0.00832 -0.00388 -3.14034 D9 0.01358 0.00062 0.00199 -0.00255 0.00039 0.01397 D10 -3.12042 0.00094 0.00295 -0.00692 -0.00203 -3.12246 D11 3.13435 -0.00006 -0.00343 0.00738 0.00403 3.13838 D12 0.00035 0.00026 -0.00247 0.00301 0.00160 0.00195 D13 3.08868 -0.00096 -0.02218 -0.02764 -0.05451 3.03417 D14 -0.02914 -0.00021 -0.01648 -0.03892 -0.05920 -0.08835 D15 0.00216 -0.00054 0.00576 -0.01334 -0.00912 -0.00697 D16 3.12850 -0.00045 -0.00328 -0.01433 -0.01953 3.10897 D17 3.12492 -0.00108 0.00147 -0.00415 -0.00487 3.12005 D18 -0.03192 -0.00100 -0.00757 -0.00514 -0.01528 -0.04720 D19 -0.00270 0.00010 -0.00152 0.00816 0.00626 0.00356 D20 3.13790 -0.00016 -0.00099 -0.00061 -0.00191 3.13599 D21 -3.13738 0.00038 -0.00082 0.00418 0.00391 -3.13347 D22 0.00322 0.00013 -0.00029 -0.00459 -0.00426 -0.00104 D23 -0.14962 0.00340 0.04278 0.05192 0.09384 -0.05578 D24 -0.54857 -0.00126 -0.00626 -0.01686 -0.02424 -0.57281 D25 1.53698 -0.00079 -0.00339 -0.00412 -0.00833 1.52865 D26 -2.72253 -0.00071 -0.01271 0.01918 0.00231 -2.72021 D27 2.61035 -0.00139 0.00407 -0.01606 -0.01240 2.59795 D28 -1.58728 -0.00092 0.00693 -0.00332 0.00351 -1.58377 D29 0.43640 -0.00084 -0.00238 0.01998 0.01415 0.45055 D30 -0.90809 -0.00136 0.00990 -0.04311 -0.02973 -0.93783 D31 -3.00411 -0.00120 0.00272 -0.02384 -0.02045 -3.02456 D32 1.12581 -0.00103 -0.00294 -0.02678 -0.02919 1.09662 D33 0.74830 -0.00050 -0.03954 0.00898 -0.02167 0.72663 Item Value Threshold Converged? Maximum Force 0.015665 0.000450 NO RMS Force 0.004300 0.000300 NO Maximum Displacement 0.242398 0.001800 NO RMS Displacement 0.053533 0.001200 NO Predicted change in Energy=-6.735789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759007 1.397184 0.026048 2 6 0 -1.415955 -0.724210 -0.017771 3 6 0 -0.075591 -0.725019 -0.022334 4 1 0 -0.768680 2.461085 0.049610 5 1 0 -2.137790 -1.498579 -0.015666 6 1 0 0.627095 -1.520244 -0.036194 7 1 0 1.269040 0.947753 0.010447 8 7 0 -1.816775 0.615917 0.007234 9 7 0 0.323430 0.623415 0.002732 10 6 0 -3.231096 1.114383 -0.018744 11 1 0 -3.259778 2.034585 0.535914 12 1 0 -3.507908 1.263973 -1.052631 13 1 0 -3.872059 0.361008 0.383034 14 17 0 -4.428214 -1.830136 0.148322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.221219 0.000000 3 C 2.230055 1.340372 0.000000 4 H 1.064206 3.251094 3.261412 0.000000 5 H 3.207526 1.058629 2.202522 4.190186 0.000000 6 H 3.230563 2.192729 1.061292 4.219778 2.765045 7 H 2.077308 3.163140 2.146456 2.538505 4.194247 8 N 1.315144 1.399008 2.197887 2.122485 2.138847 9 N 1.330764 2.200448 1.406457 2.138208 3.249738 10 C 2.488615 2.583634 3.652482 2.807449 2.832472 11 H 2.630608 3.364105 4.250424 2.573706 3.747845 12 H 2.955968 3.065954 4.098586 3.186123 3.253339 13 H 3.300332 2.714920 3.969503 3.761975 2.573852 14 Cl 4.888111 3.213155 4.493967 5.640613 2.320100 6 7 8 9 10 6 H 0.000000 7 H 2.550545 0.000000 8 N 3.246162 3.103607 0.000000 9 N 2.165409 0.999717 2.140222 0.000000 10 C 4.671958 4.503314 1.499816 3.588337 0.000000 11 H 5.298291 4.686951 2.091502 3.887809 1.074820 12 H 5.087558 4.904014 2.098385 4.025326 1.080706 13 H 4.894614 5.187870 2.104851 4.220855 1.067630 14 Cl 5.068158 6.339904 3.580879 5.349694 3.182954 11 12 13 14 11 H 0.000000 12 H 1.782943 0.000000 13 H 1.788608 1.734672 0.000000 14 Cl 4.056050 3.444237 2.272776 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.923627 0.793477 -0.051984 2 6 0 -0.365290 -0.785847 0.053546 3 6 0 -1.554339 -1.404165 0.032514 4 1 0 -2.404190 1.741784 -0.100014 5 1 0 0.631749 -1.140432 0.083186 6 1 0 -1.812106 -2.433505 0.051376 7 1 0 -3.516622 -0.539719 -0.064723 8 7 0 -0.625920 0.587817 0.005145 9 7 0 -2.528484 -0.391705 -0.031424 10 6 0 0.398796 1.682207 0.046579 11 1 0 0.015935 2.505500 -0.528612 12 1 0 0.546966 1.954685 1.081822 13 1 0 1.325460 1.304279 -0.325305 14 17 0 2.821200 -0.381142 -0.029277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6481571 1.0626294 0.8700839 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 340.5276667660 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.05D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.000220 0.000449 -0.011232 Ang= 1.29 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6351427. 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(RHF) = -720.258697451 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002691471 -0.008943291 -0.001861193 2 6 0.003874072 0.008698496 -0.000305329 3 6 0.003419203 0.008890189 0.000040479 4 1 0.000082379 -0.001120126 -0.000007940 5 1 -0.008719079 -0.005536911 -0.000191373 6 1 -0.000368135 -0.000140915 0.000002783 7 1 -0.002033441 -0.000841093 0.000135321 8 7 -0.005802467 0.002359289 0.001810616 9 7 0.004793408 -0.001102792 0.001070334 10 6 0.008279148 0.005184132 -0.008308936 11 1 -0.001382639 0.003385281 0.001404173 12 1 -0.000061495 0.001975241 0.001090338 13 1 -0.002585364 -0.006296378 0.004722039 14 17 -0.002187062 -0.006511123 0.000398688 ------------------------------------------------------------------- Cartesian Forces: Max 0.008943291 RMS 0.004236711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013137753 RMS 0.002798294 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.26D-03 DEPred=-6.74D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 1.4270D+00 1.5265D+00 Trust test= 1.08D+00 RLast= 5.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00516 0.00860 0.01148 0.01239 0.01417 Eigenvalues --- 0.01499 0.01500 0.01584 0.01741 0.03851 Eigenvalues --- 0.05728 0.07746 0.09414 0.10968 0.11666 Eigenvalues --- 0.15298 0.16000 0.16012 0.16106 0.17975 Eigenvalues --- 0.21492 0.22441 0.26537 0.34808 0.35612 Eigenvalues --- 0.37227 0.37231 0.37547 0.37994 0.38009 Eigenvalues --- 0.38071 0.38519 0.41031 0.43172 0.47195 Eigenvalues --- 0.62548 RFO step: Lambda=-2.20677963D-03 EMin= 5.15526315D-03 Quartic linear search produced a step of 0.00673. Iteration 1 RMS(Cart)= 0.02388226 RMS(Int)= 0.00060339 Iteration 2 RMS(Cart)= 0.00048422 RMS(Int)= 0.00025116 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00025116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01106 -0.00112 0.00003 -0.00224 -0.00221 2.00885 R2 2.48526 0.00069 -0.00005 -0.00038 -0.00044 2.48483 R3 2.51478 -0.00172 -0.00003 -0.00554 -0.00558 2.50920 R4 2.53294 0.00415 -0.00017 0.00490 0.00474 2.53768 R5 2.00052 0.01034 -0.00047 0.01642 0.01585 2.01637 R6 2.64374 -0.00324 0.00000 -0.00706 -0.00723 2.63651 R7 2.00555 -0.00014 0.00000 -0.00046 -0.00046 2.00509 R8 2.65782 -0.00658 0.00019 -0.01027 -0.01007 2.64774 R9 4.38435 -0.00062 0.00167 0.02733 0.02902 4.41338 R10 1.88919 -0.00220 0.00005 -0.00447 -0.00441 1.88478 R11 2.83424 -0.00142 -0.00002 -0.00527 -0.00537 2.82888 R12 2.03112 0.00366 -0.00011 0.00717 0.00706 2.03818 R13 2.04224 -0.00075 0.00002 -0.00153 -0.00151 2.04073 R14 2.01753 0.01314 -0.00065 0.01900 0.01835 2.03588 R15 4.29492 0.00583 0.00208 0.09682 0.09908 4.39400 A1 2.19801 -0.00256 0.00012 -0.00704 -0.00697 2.19104 A2 2.20069 -0.00271 0.00009 -0.00889 -0.00885 2.19184 A3 1.88446 0.00528 -0.00022 0.01607 0.01566 1.90013 A4 2.32050 -0.00036 0.00028 0.00362 0.00395 2.32444 A5 1.86204 -0.00024 0.00002 -0.00023 -0.00024 1.86180 A6 2.10053 0.00058 -0.00030 -0.00357 -0.00396 2.09658 A7 2.29508 -0.00158 0.00019 -0.00303 -0.00281 2.29226 A8 1.85778 0.00242 -0.00013 0.00763 0.00741 1.86520 A9 2.13031 -0.00084 -0.00007 -0.00464 -0.00469 2.12563 A10 2.46197 0.00271 0.00098 0.04194 0.04285 2.50482 A11 1.91652 -0.00407 0.00016 -0.01072 -0.01060 1.90592 A12 2.16671 0.00419 0.00009 0.02115 0.02128 2.18798 A13 2.19966 -0.00012 -0.00025 -0.01057 -0.01084 2.18882 A14 1.90393 -0.00339 0.00016 -0.01248 -0.01243 1.89150 A15 2.19026 0.00182 -0.00005 0.00795 0.00792 2.19818 A16 2.18895 0.00157 -0.00010 0.00462 0.00454 2.19350 A17 1.87629 0.00129 0.00001 0.01063 0.01037 1.88666 A18 1.87980 0.00149 -0.00005 0.01355 0.01348 1.89328 A19 1.90191 -0.00231 0.00006 -0.02179 -0.02137 1.88054 A20 1.94803 -0.00145 0.00011 -0.00782 -0.00774 1.94029 A21 1.97569 0.00054 -0.00018 -0.01041 -0.01033 1.96536 A22 1.87960 0.00044 0.00005 0.01626 0.01595 1.89555 A23 2.47892 0.00253 0.00065 0.03442 0.03425 2.51318 A24 1.18958 -0.00311 -0.00103 -0.04484 -0.04510 1.14449 D1 -3.13846 0.00006 0.00003 -0.00263 -0.00256 -3.14102 D2 0.02820 0.00020 0.00010 0.00332 0.00352 0.03173 D3 0.00922 -0.00009 0.00009 -0.02826 -0.02809 -0.01887 D4 -3.10730 0.00005 0.00016 -0.02232 -0.02201 -3.12931 D5 3.13976 0.00019 -0.00002 0.00316 0.00319 -3.14024 D6 0.00735 0.00002 0.00003 -0.00797 -0.00784 -0.00050 D7 -0.00793 0.00034 -0.00008 0.02886 0.02874 0.02081 D8 -3.14034 0.00017 -0.00003 0.01773 0.01771 -3.12263 D9 0.01397 0.00049 0.00000 0.00393 0.00416 0.01814 D10 -3.12246 0.00111 -0.00001 0.01405 0.01440 -3.10806 D11 3.13838 -0.00022 0.00003 -0.00894 -0.00889 3.12949 D12 0.00195 0.00041 0.00001 0.00118 0.00135 0.00330 D13 3.03417 -0.00169 -0.00037 -0.04121 -0.04209 2.99208 D14 -0.08835 -0.00090 -0.00040 -0.02696 -0.02768 -0.11603 D15 -0.00697 -0.00018 -0.00006 0.01673 0.01632 0.00936 D16 3.10897 -0.00025 -0.00013 0.01121 0.01081 3.11978 D17 3.12005 -0.00079 -0.00003 0.00589 0.00541 3.12546 D18 -0.04720 -0.00086 -0.00010 0.00037 -0.00010 -0.04731 D19 0.00356 -0.00049 0.00004 -0.01841 -0.01830 -0.01474 D20 3.13599 -0.00031 -0.00001 -0.00727 -0.00729 3.12870 D21 -3.13347 0.00007 0.00003 -0.00947 -0.00926 3.14046 D22 -0.00104 0.00024 -0.00003 0.00167 0.00176 0.00071 D23 -0.05578 0.00066 0.00063 0.02749 0.02834 -0.02743 D24 -0.57281 -0.00096 -0.00016 -0.02698 -0.02738 -0.60020 D25 1.52865 -0.00114 -0.00006 -0.02286 -0.02311 1.50554 D26 -2.72021 -0.00102 0.00002 -0.00778 -0.00845 -2.72866 D27 2.59795 -0.00076 -0.00008 -0.02017 -0.02045 2.57750 D28 -1.58377 -0.00094 0.00002 -0.01605 -0.01619 -1.59995 D29 0.45055 -0.00083 0.00010 -0.00098 -0.00152 0.44903 D30 -0.93783 -0.00077 -0.00020 -0.02715 -0.02722 -0.96505 D31 -3.02456 -0.00115 -0.00014 -0.01891 -0.01945 -3.04401 D32 1.09662 0.00002 -0.00020 -0.01380 -0.01416 1.08246 D33 0.72663 0.00022 -0.00015 0.01808 0.01838 0.74501 Item Value Threshold Converged? Maximum Force 0.013138 0.000450 NO RMS Force 0.002798 0.000300 NO Maximum Displacement 0.122934 0.001800 NO RMS Displacement 0.024042 0.001200 NO Predicted change in Energy=-1.141742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744826 1.395654 0.008910 2 6 0 -1.422317 -0.707128 -0.030586 3 6 0 -0.079477 -0.715132 -0.024090 4 1 0 -0.744864 2.458465 0.030742 5 1 0 -2.157123 -1.480809 -0.028279 6 1 0 0.616604 -1.515924 -0.029170 7 1 0 1.280735 0.938408 0.036158 8 7 0 -1.814785 0.631414 -0.002141 9 7 0 0.334890 0.622812 0.012778 10 6 0 -3.229161 1.121285 -0.024669 11 1 0 -3.276993 2.033409 0.548944 12 1 0 -3.516255 1.290999 -1.051786 13 1 0 -3.852821 0.342851 0.382454 14 17 0 -4.446893 -1.895190 0.170735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.209580 0.000000 3 C 2.213412 1.342880 0.000000 4 H 1.063036 3.237852 3.243064 0.000000 5 H 3.204685 1.067018 2.214248 4.185194 0.000000 6 H 3.214378 2.193480 1.061048 4.201542 2.773949 7 H 2.076706 3.165238 2.141962 2.532519 4.204240 8 N 1.314913 1.395183 2.196580 2.117529 2.139946 9 N 1.327812 2.204177 1.401125 2.129745 3.261447 10 C 2.499665 2.570566 3.645948 2.821852 2.814280 11 H 2.666503 3.359497 4.255226 2.619329 3.733232 12 H 2.969317 3.069191 4.110007 3.196162 3.252342 13 H 3.302660 2.679628 3.939890 3.776099 2.523852 14 Cl 4.955920 3.255776 4.528224 5.716549 2.335458 6 7 8 9 10 6 H 0.000000 7 H 2.543440 0.000000 8 N 3.243986 3.110941 0.000000 9 N 2.157618 0.997382 2.149744 0.000000 10 C 4.663132 4.514011 1.496977 3.598935 0.000000 11 H 5.300196 4.715385 2.099365 3.914454 1.078559 12 H 5.099518 4.931435 2.105185 4.051059 1.079906 13 H 4.858007 5.179575 2.093985 4.213307 1.077340 14 Cl 5.081614 6.391644 3.652617 5.406545 3.258862 11 12 13 14 11 H 0.000000 12 H 1.780662 0.000000 13 H 1.793678 1.751944 0.000000 14 Cl 4.116503 3.537294 2.325204 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.956159 0.766285 -0.045232 2 6 0 -0.365413 -0.762828 0.071321 3 6 0 -1.543395 -1.406705 0.038028 4 1 0 -2.458673 1.701498 -0.099114 5 1 0 0.647785 -1.095505 0.107155 6 1 0 -1.777075 -2.441589 0.053246 7 1 0 -3.521694 -0.597118 -0.099460 8 7 0 -0.652855 0.601064 0.010415 9 7 0 -2.540466 -0.426050 -0.047526 10 6 0 0.359413 1.703308 0.046632 11 1 0 -0.012005 2.519145 -0.553158 12 1 0 0.498854 2.006312 1.073735 13 1 0 1.289998 1.306858 -0.324179 14 17 0 2.865846 -0.377945 -0.033115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6161705 1.0384794 0.8529402 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 339.0882744179 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.05D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001360 0.000149 -0.004529 Ang= 0.54 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6351370. 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(RHF) = -720.260022742 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283548 0.003265214 0.003870520 2 6 0.001911464 0.001027828 0.001104285 3 6 0.002957555 0.001174942 0.001632100 4 1 -0.000153412 0.000124420 -0.000156718 5 1 -0.004369154 -0.002049209 -0.000321680 6 1 -0.000672129 -0.000813742 -0.000083113 7 1 -0.000205822 0.000274608 -0.000285465 8 7 0.000070448 0.001816114 -0.003015956 9 7 -0.002393725 -0.003307862 -0.002849326 10 6 0.003465517 0.002172115 -0.001613733 11 1 -0.000265453 0.000770321 0.000483619 12 1 0.000268684 0.000436330 0.000527662 13 1 -0.001032888 -0.001650887 0.000226327 14 17 0.000135366 -0.003240190 0.000481478 ------------------------------------------------------------------- Cartesian Forces: Max 0.004369154 RMS 0.001837265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004704868 RMS 0.001128049 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.33D-03 DEPred=-1.14D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 2.4000D+00 5.1887D-01 Trust test= 1.16D+00 RLast= 1.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00511 0.00860 0.01128 0.01275 0.01447 Eigenvalues --- 0.01500 0.01501 0.01724 0.01777 0.03045 Eigenvalues --- 0.05801 0.07608 0.08605 0.10888 0.11448 Eigenvalues --- 0.14990 0.15891 0.16002 0.16026 0.18004 Eigenvalues --- 0.21260 0.22655 0.29354 0.34624 0.35504 Eigenvalues --- 0.36270 0.37235 0.37270 0.37738 0.38009 Eigenvalues --- 0.38059 0.38185 0.39256 0.43277 0.47430 Eigenvalues --- 0.62854 RFO step: Lambda=-1.25940729D-03 EMin= 5.10599836D-03 Quartic linear search produced a step of 0.27864. Iteration 1 RMS(Cart)= 0.03112451 RMS(Int)= 0.00079991 Iteration 2 RMS(Cart)= 0.00075185 RMS(Int)= 0.00033533 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00033533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00885 0.00012 -0.00062 -0.00025 -0.00087 2.00798 R2 2.48483 0.00014 -0.00012 0.00252 0.00233 2.48716 R3 2.50920 0.00098 -0.00155 0.00357 0.00191 2.51111 R4 2.53768 0.00028 0.00132 0.00441 0.00584 2.54351 R5 2.01637 0.00384 0.00442 0.01401 0.01848 2.03485 R6 2.63651 0.00137 -0.00201 0.00187 -0.00019 2.63633 R7 2.00509 0.00017 -0.00013 0.00036 0.00023 2.00532 R8 2.64774 -0.00110 -0.00281 -0.00453 -0.00733 2.64041 R9 4.41338 -0.00134 0.00809 0.00529 0.01351 4.42688 R10 1.88478 -0.00011 -0.00123 -0.00084 -0.00207 1.88271 R11 2.82888 -0.00136 -0.00149 -0.00661 -0.00825 2.82063 R12 2.03818 0.00092 0.00197 0.00424 0.00621 2.04439 R13 2.04073 -0.00050 -0.00042 -0.00199 -0.00241 2.03832 R14 2.03588 0.00470 0.00511 0.01638 0.02141 2.05728 R15 4.39400 0.00297 0.02761 0.08863 0.11627 4.51027 A1 2.19104 0.00076 -0.00194 0.00099 -0.00127 2.18976 A2 2.19184 0.00107 -0.00247 0.00267 -0.00010 2.19174 A3 1.90013 -0.00180 0.00436 -0.00235 0.00062 1.90074 A4 2.32444 -0.00050 0.00110 -0.00088 0.00046 2.32490 A5 1.86180 -0.00013 -0.00007 0.00103 0.00059 1.86239 A6 2.09658 0.00063 -0.00110 0.00019 -0.00084 2.09573 A7 2.29226 -0.00070 -0.00078 -0.00451 -0.00522 2.28704 A8 1.86520 -0.00068 0.00207 -0.00182 -0.00037 1.86482 A9 2.12563 0.00138 -0.00131 0.00680 0.00556 2.13118 A10 2.50482 0.00157 0.01194 0.03901 0.05087 2.55569 A11 1.90592 0.00070 -0.00295 0.00025 -0.00331 1.90261 A12 2.18798 0.00078 0.00593 0.01391 0.02010 2.20808 A13 2.18882 -0.00146 -0.00302 -0.01311 -0.01633 2.17249 A14 1.89150 0.00195 -0.00346 0.00496 0.00051 1.89202 A15 2.19818 -0.00128 0.00221 -0.00318 -0.00096 2.19723 A16 2.19350 -0.00067 0.00127 -0.00170 -0.00043 2.19306 A17 1.88666 0.00026 0.00289 0.00609 0.00900 1.89566 A18 1.89328 0.00006 0.00376 0.00357 0.00725 1.90053 A19 1.88054 -0.00037 -0.00596 -0.00703 -0.01308 1.86746 A20 1.94029 -0.00025 -0.00216 -0.00459 -0.00678 1.93350 A21 1.96536 0.00031 -0.00288 -0.00792 -0.01050 1.95485 A22 1.89555 -0.00003 0.00444 0.01008 0.01436 1.90992 A23 2.51318 0.00176 0.00954 0.03647 0.04511 2.55829 A24 1.14449 -0.00152 -0.01257 -0.03349 -0.04564 1.09885 D1 -3.14102 0.00018 -0.00071 0.01117 0.01051 -3.13051 D2 0.03173 -0.00020 0.00098 -0.02402 -0.02331 0.00842 D3 -0.01887 0.00136 -0.00783 0.08226 0.07445 0.05558 D4 -3.12931 0.00098 -0.00613 0.04706 0.04063 -3.08868 D5 -3.14024 -0.00024 0.00089 -0.02206 -0.02133 3.12162 D6 -0.00050 0.00045 -0.00219 0.02590 0.02363 0.02313 D7 0.02081 -0.00142 0.00801 -0.09316 -0.08534 -0.06453 D8 -3.12263 -0.00072 0.00494 -0.04520 -0.04039 3.12016 D9 0.01814 0.00030 0.00116 0.00442 0.00555 0.02369 D10 -3.10806 -0.00010 0.00401 -0.03232 -0.02813 -3.13618 D11 3.12949 0.00026 -0.00248 0.01838 0.01578 -3.13791 D12 0.00330 -0.00014 0.00038 -0.01836 -0.01790 -0.01460 D13 2.99208 -0.00044 -0.01173 -0.01695 -0.02912 2.96295 D14 -0.11603 -0.00038 -0.00771 -0.03242 -0.04047 -0.15649 D15 0.00936 -0.00072 0.00455 -0.03817 -0.03377 -0.02441 D16 3.11978 -0.00029 0.00301 -0.00236 0.00000 3.11978 D17 3.12546 -0.00078 0.00151 -0.02643 -0.02513 3.10033 D18 -0.04731 -0.00035 -0.00003 0.00938 0.00864 -0.03867 D19 -0.01474 0.00094 -0.00510 0.06830 0.06321 0.04847 D20 3.12870 0.00025 -0.00203 0.02050 0.01839 -3.13609 D21 3.14046 0.00061 -0.00258 0.03596 0.03333 -3.10940 D22 0.00071 -0.00008 0.00049 -0.01184 -0.01149 -0.01078 D23 -0.02743 0.00057 0.00790 0.03673 0.04462 0.01718 D24 -0.60020 -0.00009 -0.00763 0.00562 -0.00219 -0.60239 D25 1.50554 -0.00021 -0.00644 0.00570 -0.00082 1.50472 D26 -2.72866 -0.00040 -0.00235 0.01570 0.01285 -2.71581 D27 2.57750 -0.00057 -0.00570 -0.03551 -0.04135 2.53615 D28 -1.59995 -0.00069 -0.00451 -0.03542 -0.03997 -1.63993 D29 0.44903 -0.00089 -0.00042 -0.02542 -0.02630 0.42273 D30 -0.96505 0.00004 -0.00759 0.02543 0.01823 -0.94682 D31 -3.04401 -0.00023 -0.00542 0.02724 0.02172 -3.02229 D32 1.08246 -0.00011 -0.00394 0.03121 0.02725 1.10971 D33 0.74501 -0.00032 0.00512 -0.02439 -0.01862 0.72639 Item Value Threshold Converged? Maximum Force 0.004705 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.152729 0.001800 NO RMS Displacement 0.031245 0.001200 NO Predicted change in Energy=-7.239122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731490 1.403895 0.038593 2 6 0 -1.430455 -0.689578 -0.021435 3 6 0 -0.084693 -0.710283 -0.010173 4 1 0 -0.720397 2.466017 0.067636 5 1 0 -2.179685 -1.462975 -0.020878 6 1 0 0.599707 -1.521231 -0.016443 7 1 0 1.288711 0.927229 -0.008585 8 7 0 -1.811024 0.652541 -0.009505 9 7 0 0.340784 0.620605 -0.011009 10 6 0 -3.224750 1.130182 -0.043025 11 1 0 -3.299751 2.029169 0.554123 12 1 0 -3.502964 1.326287 -1.066541 13 1 0 -3.842079 0.325266 0.352210 14 17 0 -4.455201 -1.976011 0.195032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.207891 0.000000 3 C 2.211442 1.345968 0.000000 4 H 1.062577 3.235722 3.240225 0.000000 5 H 3.212437 1.076796 2.226130 4.192176 0.000000 6 H 3.214262 2.193907 1.061168 4.200939 2.780006 7 H 2.076210 3.163556 2.137214 2.531836 4.212243 8 N 1.316146 1.395083 2.199434 2.117573 2.147428 9 N 1.328825 2.203173 1.397245 2.130220 3.270194 10 C 2.509566 2.555678 3.639828 2.840508 2.795910 11 H 2.693084 3.349197 4.261411 2.660935 3.712175 12 H 2.984695 3.074289 4.116808 3.213724 3.259518 13 H 3.307198 2.643000 3.914286 3.795879 2.469930 14 Cl 5.031328 3.294064 4.554725 5.804878 2.342604 6 7 8 9 10 6 H 0.000000 7 H 2.543569 0.000000 8 N 3.246067 3.111882 0.000000 9 N 2.157436 0.996288 2.152045 0.000000 10 C 4.653726 4.518152 1.492611 3.601905 0.000000 11 H 5.304400 4.752357 2.104541 3.944226 1.081845 12 H 5.103231 4.923277 2.105687 4.048028 1.078630 13 H 4.824408 5.178565 2.088811 4.208978 1.088667 14 Cl 5.079729 6.439160 3.734005 5.457686 3.349495 11 12 13 14 11 H 0.000000 12 H 1.778170 0.000000 13 H 1.799492 1.769151 0.000000 14 Cl 4.183955 3.661078 2.386734 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.994976 0.738026 -0.082607 2 6 0 -0.359538 -0.737353 0.070313 3 6 0 -1.519678 -1.418698 0.031898 4 1 0 -2.525918 1.655851 -0.151649 5 1 0 0.672627 -1.040985 0.114289 6 1 0 -1.716469 -2.461218 0.054339 7 1 0 -3.519730 -0.670960 -0.059554 8 7 0 -0.688085 0.617404 0.016010 9 7 0 -2.544380 -0.470578 -0.025964 10 6 0 0.305645 1.730223 0.060953 11 1 0 -0.049422 2.535840 -0.567773 12 1 0 0.413851 2.060806 1.081957 13 1 0 1.252978 1.325348 -0.290946 14 17 0 2.912389 -0.370921 -0.034960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5513985 1.0158284 0.8356516 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.4201061504 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.09D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.001444 0.000271 -0.006266 Ang= 0.74 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6351267. 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(RHF) = -720.259948549 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000905363 0.004880241 -0.011420182 2 6 0.000161295 -0.004385857 -0.000905554 3 6 -0.001639890 -0.001600130 -0.005465053 4 1 0.000003748 0.000560220 0.000057577 5 1 -0.000011029 0.002283226 0.000367259 6 1 -0.000409078 -0.000457907 -0.000115488 7 1 0.000885257 0.000750045 0.000781789 8 7 0.004033857 -0.000884968 0.005895902 9 7 -0.003984817 -0.001451910 0.009554602 10 6 -0.002121703 -0.001310122 0.005581835 11 1 0.000347704 -0.001268292 -0.000454496 12 1 0.000311280 -0.000548360 -0.000413751 13 1 0.001286244 0.003623586 -0.003887801 14 17 0.002042495 -0.000189773 0.000423363 ------------------------------------------------------------------- Cartesian Forces: Max 0.011420182 RMS 0.003286078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004484099 RMS 0.001501622 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 7.42D-05 DEPred=-7.24D-04 R=-1.02D-01 Trust test=-1.02D-01 RLast= 2.45D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00488 0.00772 0.01116 0.01262 0.01450 Eigenvalues --- 0.01501 0.01504 0.01738 0.02378 0.05539 Eigenvalues --- 0.06166 0.07291 0.08281 0.10850 0.11424 Eigenvalues --- 0.14899 0.15772 0.15980 0.16001 0.18228 Eigenvalues --- 0.21127 0.22654 0.27854 0.34711 0.35522 Eigenvalues --- 0.36926 0.37234 0.37316 0.37760 0.38010 Eigenvalues --- 0.38060 0.38210 0.39870 0.43222 0.48857 Eigenvalues --- 0.63274 RFO step: Lambda=-6.93788930D-04 EMin= 4.88474371D-03 Quartic linear search produced a step of -0.52700. Iteration 1 RMS(Cart)= 0.01937390 RMS(Int)= 0.00041637 Iteration 2 RMS(Cart)= 0.00043014 RMS(Int)= 0.00013508 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00013508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00798 0.00056 0.00046 0.00058 0.00104 2.00902 R2 2.48716 -0.00116 -0.00123 0.00175 0.00052 2.48768 R3 2.51111 -0.00014 -0.00101 0.00414 0.00313 2.51424 R4 2.54351 -0.00313 -0.00308 0.00102 -0.00206 2.54146 R5 2.03485 -0.00308 -0.00974 0.00916 -0.00057 2.03428 R6 2.63633 0.00132 0.00010 0.00372 0.00385 2.64018 R7 2.00532 0.00009 -0.00012 0.00051 0.00039 2.00570 R8 2.64041 0.00179 0.00386 -0.00204 0.00182 2.64223 R9 4.42688 -0.00182 -0.00712 -0.00476 -0.01189 4.41500 R10 1.88271 0.00108 0.00109 0.00091 0.00200 1.88471 R11 2.82063 -0.00005 0.00435 -0.00690 -0.00253 2.81810 R12 2.04439 -0.00133 -0.00327 0.00220 -0.00107 2.04332 R13 2.03832 0.00021 0.00127 -0.00174 -0.00047 2.03785 R14 2.05728 -0.00448 -0.01128 0.00956 -0.00174 2.05555 R15 4.51027 0.00035 -0.06128 0.09301 0.03171 4.54199 A1 2.18976 0.00165 0.00067 0.00445 0.00517 2.19493 A2 2.19174 0.00165 0.00005 0.00632 0.00643 2.19817 A3 1.90074 -0.00318 -0.00033 -0.01016 -0.01066 1.89008 A4 2.32490 0.00040 -0.00024 -0.00040 -0.00052 2.32439 A5 1.86239 -0.00053 -0.00031 0.00005 -0.00035 1.86204 A6 2.09573 0.00012 0.00044 0.00040 0.00083 2.09656 A7 2.28704 -0.00018 0.00275 -0.00517 -0.00241 2.28463 A8 1.86482 -0.00082 0.00020 -0.00442 -0.00444 1.86038 A9 2.13118 0.00102 -0.00293 0.00983 0.00691 2.13809 A10 2.55569 0.00052 -0.02681 0.04195 0.01498 2.57067 A11 1.90261 0.00256 0.00174 0.00559 0.00729 1.90990 A12 2.20808 -0.00147 -0.01059 0.01008 -0.00034 2.20773 A13 2.17249 -0.00109 0.00861 -0.01567 -0.00702 2.16547 A14 1.89202 0.00225 -0.00027 0.01083 0.01026 1.90227 A15 2.19723 -0.00152 0.00050 -0.00705 -0.00661 2.19061 A16 2.19306 -0.00064 0.00023 -0.00293 -0.00277 2.19030 A17 1.89566 -0.00003 -0.00474 0.00648 0.00180 1.89747 A18 1.90053 -0.00089 -0.00382 -0.00209 -0.00586 1.89467 A19 1.86746 0.00061 0.00689 -0.00193 0.00479 1.87225 A20 1.93350 0.00051 0.00357 -0.00261 0.00096 1.93446 A21 1.95485 0.00026 0.00553 -0.00566 -0.00013 1.95472 A22 1.90992 -0.00049 -0.00757 0.00588 -0.00162 1.90829 A23 2.55829 0.00031 -0.02377 0.03871 0.01490 2.57318 A24 1.09885 -0.00002 0.02405 -0.03130 -0.00756 1.09129 D1 -3.13051 -0.00038 -0.00554 -0.00326 -0.00877 -3.13928 D2 0.00842 0.00044 0.01228 -0.00558 0.00698 0.01540 D3 0.05558 -0.00347 -0.03923 -0.01782 -0.05685 -0.00127 D4 -3.08868 -0.00265 -0.02141 -0.02015 -0.04110 -3.12978 D5 3.12162 0.00124 0.01124 0.01413 0.02556 -3.13601 D6 0.02313 -0.00118 -0.01245 -0.00657 -0.01892 0.00421 D7 -0.06453 0.00433 0.04498 0.02865 0.07371 0.00918 D8 3.12016 0.00192 0.02129 0.00795 0.02923 -3.13379 D9 0.02369 -0.00018 -0.00293 -0.00062 -0.00344 0.02025 D10 -3.13618 0.00177 0.01482 0.01416 0.02899 -3.10719 D11 -3.13791 -0.00056 -0.00832 0.00293 -0.00538 3.13989 D12 -0.01460 0.00140 0.00943 0.01771 0.02705 0.01245 D13 2.96295 -0.00026 0.01535 -0.04109 -0.02578 2.93718 D14 -0.15649 0.00016 0.02133 -0.04501 -0.02361 -0.18010 D15 -0.02441 0.00115 0.01780 -0.00086 0.01708 -0.00733 D16 3.11978 0.00035 0.00000 0.00136 0.00178 3.12156 D17 3.10033 0.00084 0.01324 0.00212 0.01542 3.11575 D18 -0.03867 0.00004 -0.00455 0.00434 0.00013 -0.03854 D19 0.04847 -0.00344 -0.03331 -0.02857 -0.06216 -0.01368 D20 -3.13609 -0.00106 -0.00969 -0.00806 -0.01781 3.12928 D21 -3.10940 -0.00171 -0.01757 -0.01559 -0.03320 3.14059 D22 -0.01078 0.00067 0.00605 0.00492 0.01114 0.00037 D23 0.01718 0.00032 -0.02351 0.05587 0.03224 0.04943 D24 -0.60239 -0.00057 0.00116 -0.02728 -0.02608 -0.62847 D25 1.50472 -0.00050 0.00043 -0.02781 -0.02732 1.47740 D26 -2.71581 -0.00121 -0.00677 -0.02302 -0.02972 -2.74553 D27 2.53615 0.00038 0.02179 -0.02990 -0.00812 2.52803 D28 -1.63993 0.00045 0.02107 -0.03043 -0.00937 -1.64930 D29 0.42273 -0.00027 0.01386 -0.02565 -0.01177 0.41096 D30 -0.94682 0.00075 -0.00961 0.05347 0.04380 -0.90302 D31 -3.02229 0.00025 -0.01144 0.05002 0.03864 -2.98365 D32 1.10971 -0.00023 -0.01436 0.05304 0.03866 1.14837 D33 0.72639 -0.00054 0.00981 -0.05423 -0.04461 0.68178 Item Value Threshold Converged? Maximum Force 0.004484 0.000450 NO RMS Force 0.001502 0.000300 NO Maximum Displacement 0.089420 0.001800 NO RMS Displacement 0.019429 0.001200 NO Predicted change in Energy=-6.879369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730163 1.413424 0.013211 2 6 0 -1.433343 -0.687066 -0.031420 3 6 0 -0.088738 -0.713349 -0.024273 4 1 0 -0.716125 2.476264 0.033456 5 1 0 -2.185164 -1.457522 -0.029988 6 1 0 0.590421 -1.528950 -0.031362 7 1 0 1.285932 0.922304 0.038734 8 7 0 -1.808396 0.658652 -0.013290 9 7 0 0.336421 0.618078 0.014813 10 6 0 -3.222202 1.132354 -0.038846 11 1 0 -3.300297 2.024288 0.567387 12 1 0 -3.496754 1.338165 -1.061183 13 1 0 -3.840698 0.323788 0.344405 14 17 0 -4.444180 -1.999315 0.218356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.215516 0.000000 3 C 2.221710 1.344880 0.000000 4 H 1.063126 3.244267 3.251243 0.000000 5 H 3.218886 1.076494 2.224596 4.199616 0.000000 6 H 3.225445 2.191891 1.061373 4.213432 2.776504 7 H 2.075208 3.160609 2.137533 2.534374 4.209133 8 N 1.316423 1.397123 2.199939 2.121074 2.149518 9 N 1.330481 2.199455 1.398208 2.135663 3.266269 10 C 2.508380 2.551541 3.636678 2.844599 2.789800 11 H 2.699233 3.345973 4.261318 2.677183 3.704509 12 H 2.968840 3.069143 4.110774 3.197718 3.255687 13 H 3.312465 2.637884 3.910087 3.806941 2.460494 14 Cl 5.048049 3.293862 4.547796 5.827812 2.336315 6 7 8 9 10 6 H 0.000000 7 H 2.548979 0.000000 8 N 3.246575 3.105975 0.000000 9 N 2.162494 0.997345 2.145385 0.000000 10 C 4.649590 4.513691 1.491273 3.595992 0.000000 11 H 5.302989 4.746298 2.104262 3.938082 1.081279 12 H 5.097634 4.925123 2.100088 4.045926 1.078383 13 H 4.817536 5.170492 2.090534 4.200424 1.087748 14 Cl 5.062688 6.434462 3.750441 5.454019 3.371459 11 12 13 14 11 H 0.000000 12 H 1.778089 0.000000 13 H 1.798181 1.767183 0.000000 14 Cl 4.197580 3.697784 2.403516 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.008315 0.734171 -0.063845 2 6 0 -0.353073 -0.730926 0.085074 3 6 0 -1.503488 -1.426534 0.047943 4 1 0 -2.550139 1.646544 -0.128958 5 1 0 0.682289 -1.021674 0.133337 6 1 0 -1.684530 -2.472040 0.073517 7 1 0 -3.507170 -0.700147 -0.115368 8 7 0 -0.699400 0.620988 0.019210 9 7 0 -2.534448 -0.487841 -0.056759 10 6 0 0.286835 1.738917 0.057568 11 1 0 -0.065916 2.534958 -0.583564 12 1 0 0.379837 2.079706 1.076452 13 1 0 1.241471 1.339034 -0.277035 14 17 0 2.918197 -0.366599 -0.039763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5176074 1.0148024 0.8339877 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.1661474654 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.08D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Lowest energy guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.001982 0.000364 -0.008777 Ang= 1.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000459 0.000079 -0.002500 Ang= 0.29 deg. Keep R1 ints in memory in canonical form, NReq=6351267. 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(RHF) = -720.260627005 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216918 -0.003131322 0.000597772 2 6 -0.000314826 -0.001868097 -0.001346316 3 6 -0.002619391 0.001519681 0.001884505 4 1 0.000200562 -0.000090441 0.000158797 5 1 -0.000503539 0.002120552 0.000101007 6 1 0.000097700 0.000255422 0.000211017 7 1 0.000179367 0.000162042 -0.000075680 8 7 0.001217599 -0.001698984 0.000713276 9 7 0.000726597 0.001424952 -0.001877688 10 6 -0.002000840 -0.000705924 0.003181980 11 1 0.000266147 -0.001067033 -0.000242739 12 1 -0.000641806 0.000010033 -0.000513915 13 1 0.001479254 0.002680952 -0.003107641 14 17 0.002130093 0.000388167 0.000315623 ------------------------------------------------------------------- Cartesian Forces: Max 0.003181980 RMS 0.001420131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004029498 RMS 0.000831176 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 6 8 DE= -6.04D-04 DEPred=-6.88D-04 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 1.2000D+00 8.1743D-01 Trust test= 8.78D-01 RLast= 2.72D-01 DXMaxT set to 8.17D-01 ITU= 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00429 0.00650 0.01127 0.01249 0.01437 Eigenvalues --- 0.01500 0.01507 0.01739 0.02764 0.05637 Eigenvalues --- 0.06382 0.07404 0.08227 0.10873 0.11521 Eigenvalues --- 0.14937 0.15895 0.16015 0.16025 0.18414 Eigenvalues --- 0.21483 0.22968 0.30693 0.34896 0.35570 Eigenvalues --- 0.37209 0.37255 0.37594 0.38003 0.38012 Eigenvalues --- 0.38061 0.38459 0.42793 0.43818 0.47884 Eigenvalues --- 0.63047 RFO step: Lambda=-2.75085629D-04 EMin= 4.29103522D-03 Quartic linear search produced a step of -0.07932. Iteration 1 RMS(Cart)= 0.01290561 RMS(Int)= 0.00022474 Iteration 2 RMS(Cart)= 0.00024315 RMS(Int)= 0.00006422 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00902 -0.00008 -0.00001 -0.00015 -0.00016 2.00885 R2 2.48768 -0.00090 -0.00023 -0.00130 -0.00153 2.48615 R3 2.51424 -0.00175 -0.00040 -0.00269 -0.00307 2.51117 R4 2.54146 -0.00118 -0.00030 -0.00166 -0.00197 2.53949 R5 2.03428 -0.00260 -0.00142 -0.00181 -0.00316 2.03112 R6 2.64018 -0.00162 -0.00029 -0.00242 -0.00269 2.63749 R7 2.00570 -0.00014 -0.00005 -0.00016 -0.00021 2.00549 R8 2.64223 -0.00031 0.00044 -0.00223 -0.00178 2.64046 R9 4.41500 -0.00176 -0.00013 -0.02228 -0.02236 4.39264 R10 1.88471 0.00022 0.00001 0.00045 0.00045 1.88516 R11 2.81810 0.00078 0.00086 -0.00062 0.00022 2.81831 R12 2.04332 -0.00104 -0.00041 -0.00103 -0.00143 2.04189 R13 2.03785 0.00065 0.00023 0.00076 0.00098 2.03883 R14 2.05555 -0.00403 -0.00156 -0.00398 -0.00561 2.04994 R15 4.54199 -0.00019 -0.01174 0.03807 0.02627 4.56826 A1 2.19493 -0.00035 -0.00031 -0.00011 -0.00040 2.19454 A2 2.19817 -0.00076 -0.00050 -0.00177 -0.00225 2.19592 A3 1.89008 0.00110 0.00080 0.00185 0.00259 1.89267 A4 2.32439 0.00089 0.00000 0.00278 0.00277 2.32715 A5 1.86204 -0.00052 -0.00002 -0.00207 -0.00226 1.85978 A6 2.09656 -0.00037 0.00000 -0.00112 -0.00115 2.09541 A7 2.28463 -0.00025 0.00061 -0.00286 -0.00224 2.28239 A8 1.86038 0.00100 0.00038 0.00326 0.00354 1.86392 A9 2.13809 -0.00074 -0.00099 -0.00024 -0.00122 2.13687 A10 2.57067 0.00038 -0.00522 0.01967 0.01443 2.58511 A11 1.90990 -0.00012 -0.00032 0.00016 -0.00022 1.90968 A12 2.20773 -0.00040 -0.00157 0.00200 0.00051 2.20824 A13 2.16547 0.00052 0.00185 -0.00229 -0.00051 2.16497 A14 1.90227 -0.00144 -0.00085 -0.00283 -0.00375 1.89853 A15 2.19061 0.00063 0.00060 0.00028 0.00088 2.19149 A16 2.19030 0.00081 0.00025 0.00257 0.00282 2.19312 A17 1.89747 0.00015 -0.00086 0.00203 0.00123 1.89870 A18 1.89467 0.00040 -0.00011 0.00240 0.00234 1.89701 A19 1.87225 -0.00066 0.00066 -0.00077 -0.00037 1.87188 A20 1.93446 0.00010 0.00046 -0.00008 0.00036 1.93483 A21 1.95472 0.00025 0.00084 -0.00286 -0.00195 1.95277 A22 1.90829 -0.00025 -0.00101 -0.00055 -0.00148 1.90681 A23 2.57318 0.00035 -0.00476 0.02005 0.01508 2.58826 A24 1.09129 0.00000 0.00422 -0.00907 -0.00507 1.08622 D1 -3.13928 -0.00006 -0.00014 -0.00618 -0.00632 3.13758 D2 0.01540 0.00004 0.00130 0.00456 0.00587 0.02126 D3 -0.00127 0.00019 -0.00140 -0.01212 -0.01353 -0.01480 D4 -3.12978 0.00029 0.00004 -0.00138 -0.00134 -3.13111 D5 -3.13601 -0.00042 -0.00034 -0.01117 -0.01149 3.13569 D6 0.00421 0.00015 -0.00037 0.00053 0.00016 0.00437 D7 0.00918 -0.00067 0.00092 -0.00523 -0.00429 0.00489 D8 -3.13379 -0.00010 0.00088 0.00648 0.00736 -3.12643 D9 0.02025 0.00017 -0.00017 0.00908 0.00890 0.02916 D10 -3.10719 -0.00035 -0.00007 -0.00420 -0.00428 -3.11147 D11 3.13989 -0.00022 -0.00083 -0.01395 -0.01479 3.12510 D12 0.01245 -0.00074 -0.00073 -0.02723 -0.02797 -0.01552 D13 2.93718 -0.00022 0.00435 -0.04308 -0.03873 2.89845 D14 -0.18010 0.00021 0.00508 -0.01759 -0.01249 -0.19259 D15 -0.00733 0.00037 0.00132 0.02521 0.02650 0.01917 D16 3.12156 0.00027 -0.00014 0.01483 0.01469 3.13625 D17 3.11575 0.00006 0.00077 0.00586 0.00666 3.12241 D18 -0.03854 -0.00005 -0.00070 -0.00452 -0.00516 -0.04370 D19 -0.01368 0.00089 -0.00008 0.02090 0.02082 0.00714 D20 3.12928 0.00032 -0.00005 0.00920 0.00916 3.13844 D21 3.14059 0.00042 -0.00001 0.00903 0.00901 -3.13359 D22 0.00037 -0.00014 0.00003 -0.00267 -0.00265 -0.00228 D23 0.04943 0.00016 -0.00610 0.03123 0.02507 0.07450 D24 -0.62847 -0.00032 0.00224 -0.03151 -0.02929 -0.65775 D25 1.47740 0.00013 0.00223 -0.02899 -0.02672 1.45068 D26 -2.74553 -0.00032 0.00134 -0.02879 -0.02743 -2.77295 D27 2.52803 -0.00021 0.00392 -0.01931 -0.01541 2.51261 D28 -1.64930 0.00025 0.00391 -0.01679 -0.01285 -1.66215 D29 0.41096 -0.00020 0.00302 -0.01658 -0.01356 0.39741 D30 -0.90302 0.00047 -0.00492 0.05691 0.05199 -0.85103 D31 -2.98365 0.00056 -0.00479 0.05659 0.05185 -2.93180 D32 1.14837 0.00044 -0.00523 0.05903 0.05377 1.20214 D33 0.68178 0.00011 0.00502 -0.05254 -0.04767 0.63411 Item Value Threshold Converged? Maximum Force 0.004029 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.046423 0.001800 NO RMS Displacement 0.013035 0.001200 NO Predicted change in Energy=-1.485178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728891 1.411350 0.004192 2 6 0 -1.437055 -0.685357 -0.040393 3 6 0 -0.093749 -0.712293 -0.013814 4 1 0 -0.712453 2.474101 0.022705 5 1 0 -2.190358 -1.452021 -0.039743 6 1 0 0.583067 -1.529705 -0.007867 7 1 0 1.286346 0.920418 0.033027 8 7 0 -1.808521 0.659729 -0.013290 9 7 0 0.336362 0.616945 0.008378 10 6 0 -3.221528 1.136298 -0.036311 11 1 0 -3.302745 2.014645 0.587735 12 1 0 -3.493478 1.362731 -1.055528 13 1 0 -3.841151 0.323412 0.327054 14 17 0 -4.429133 -2.019137 0.223855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.213518 0.000000 3 C 2.216661 1.343839 0.000000 4 H 1.063039 3.242098 3.246110 0.000000 5 H 3.215075 1.074821 2.223429 4.195538 0.000000 6 H 3.220431 2.189720 1.061262 4.208297 2.774695 7 H 2.074374 3.162407 2.138364 2.531647 4.209660 8 N 1.315614 1.395699 2.196107 2.120049 2.146156 9 N 1.328857 2.200767 1.397269 2.132896 3.266075 10 C 2.508093 2.550056 3.633290 2.844056 2.786166 11 H 2.707252 3.341459 4.253905 2.690720 3.694443 12 H 2.961134 3.074742 4.116922 3.183054 3.263858 13 H 3.312705 2.632928 3.902807 3.808785 2.451902 14 Cl 5.050572 3.286537 4.534301 5.834668 2.324482 6 7 8 9 10 6 H 0.000000 7 H 2.549387 0.000000 8 N 3.242428 3.106173 0.000000 9 N 2.160840 0.997584 2.145419 0.000000 10 C 4.645785 4.513573 1.491387 3.595873 0.000000 11 H 5.293079 4.750242 2.104694 3.941106 1.080519 12 H 5.107053 4.922125 2.102273 4.044226 1.078904 13 H 4.808318 5.170503 2.088188 4.199920 1.084781 14 Cl 5.041367 6.429938 3.755019 5.450256 3.388623 11 12 13 14 11 H 0.000000 12 H 1.778113 0.000000 13 H 1.793907 1.764254 0.000000 14 Cl 4.203873 3.734876 2.417418 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013186 0.723830 -0.059234 2 6 0 -0.345787 -0.723774 0.095317 3 6 0 -1.489065 -1.427757 0.038526 4 1 0 -2.563247 1.631077 -0.125473 5 1 0 0.690796 -1.003270 0.146472 6 1 0 -1.659483 -2.475145 0.053172 7 1 0 -3.501302 -0.720335 -0.113330 8 7 0 -0.703659 0.622989 0.016998 9 7 0 -2.530155 -0.500328 -0.052948 10 6 0 0.272796 1.749735 0.051828 11 1 0 -0.074075 2.531364 -0.608671 12 1 0 0.349326 2.109700 1.066029 13 1 0 1.232984 1.353074 -0.260342 14 17 0 2.918421 -0.365723 -0.039108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4989636 1.0162680 0.8343043 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.2677753672 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.04D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000770 0.000075 -0.001708 Ang= 0.21 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6351240. 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(RHF) = -720.260760131 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535969 0.000215635 0.001786190 2 6 0.000191660 -0.001011531 0.003262115 3 6 -0.000298030 -0.001011102 -0.001866733 4 1 0.000030345 0.000040274 -0.000040343 5 1 -0.001103951 0.000746550 0.000271342 6 1 0.000192185 0.000140686 -0.000225086 7 1 -0.000058233 -0.000093133 -0.000103344 8 7 -0.000155676 -0.000865706 -0.003027679 9 7 0.000422615 0.000607949 0.000303744 10 6 -0.001233850 0.000010633 0.001694164 11 1 0.000332341 -0.000649258 -0.000009894 12 1 -0.000230647 0.000161219 -0.000313215 13 1 0.000502218 0.000950438 -0.001949400 14 17 0.001944992 0.000757346 0.000218138 ------------------------------------------------------------------- Cartesian Forces: Max 0.003262115 RMS 0.001056142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002001096 RMS 0.000492223 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 DE= -1.33D-04 DEPred=-1.49D-04 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.3748D+00 4.3173D-01 Trust test= 8.96D-01 RLast= 1.44D-01 DXMaxT set to 8.17D-01 ITU= 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00202 0.00574 0.01130 0.01272 0.01500 Eigenvalues --- 0.01501 0.01734 0.02692 0.04191 0.05628 Eigenvalues --- 0.06070 0.07672 0.08202 0.10910 0.11589 Eigenvalues --- 0.14898 0.15987 0.16010 0.16072 0.18447 Eigenvalues --- 0.21946 0.23305 0.30446 0.34883 0.35539 Eigenvalues --- 0.37214 0.37241 0.37523 0.37937 0.38010 Eigenvalues --- 0.38083 0.38333 0.40403 0.43359 0.48365 Eigenvalues --- 0.63072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-3.43424839D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.75356 -1.75356 Iteration 1 RMS(Cart)= 0.02509869 RMS(Int)= 0.00125898 Iteration 2 RMS(Cart)= 0.00116629 RMS(Int)= 0.00061882 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00061881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00885 0.00004 -0.00029 0.00004 -0.00025 2.00860 R2 2.48615 -0.00011 -0.00268 0.00098 -0.00179 2.48436 R3 2.51117 0.00030 -0.00538 0.00234 -0.00292 2.50825 R4 2.53949 -0.00004 -0.00345 0.00184 -0.00164 2.53785 R5 2.03112 -0.00108 -0.00554 0.00346 -0.00138 2.02973 R6 2.63749 0.00019 -0.00472 0.00163 -0.00285 2.63464 R7 2.00549 0.00001 -0.00037 0.00021 -0.00015 2.00534 R8 2.64046 0.00067 -0.00311 -0.00025 -0.00320 2.63726 R9 4.39264 -0.00156 -0.03921 -0.01613 -0.05475 4.33789 R10 1.88516 -0.00009 0.00079 -0.00057 0.00023 1.88539 R11 2.81831 0.00042 0.00038 -0.00127 -0.00112 2.81719 R12 2.04189 -0.00056 -0.00252 0.00076 -0.00176 2.04013 R13 2.03883 0.00039 0.00172 -0.00013 0.00159 2.04042 R14 2.04994 -0.00200 -0.00983 0.00367 -0.00690 2.04304 R15 4.56826 -0.00048 0.04607 0.02245 0.06788 4.63614 A1 2.19454 0.00002 -0.00069 0.00044 -0.00014 2.19439 A2 2.19592 -0.00003 -0.00394 0.00117 -0.00266 2.19326 A3 1.89267 0.00001 0.00455 -0.00150 0.00278 1.89545 A4 2.32715 0.00035 0.00485 0.00059 0.00561 2.33276 A5 1.85978 0.00028 -0.00397 0.00225 -0.00224 1.85754 A6 2.09541 -0.00060 -0.00201 -0.00082 -0.00294 2.09247 A7 2.28239 0.00038 -0.00393 0.00001 -0.00391 2.27848 A8 1.86392 -0.00028 0.00622 -0.00224 0.00373 1.86765 A9 2.13687 -0.00009 -0.00214 0.00220 0.00007 2.13695 A10 2.58511 0.00021 0.02531 0.01126 0.03625 2.62136 A11 1.90968 0.00001 -0.00038 -0.00008 -0.00043 1.90925 A12 2.20824 -0.00057 0.00089 0.00164 0.00333 2.21157 A13 2.16497 0.00057 -0.00089 -0.00088 -0.00274 2.16223 A14 1.89853 0.00001 -0.00657 0.00292 -0.00374 1.89479 A15 2.19149 0.00007 0.00154 -0.00120 0.00030 2.19180 A16 2.19312 -0.00007 0.00495 -0.00143 0.00348 2.19660 A17 1.89870 0.00002 0.00216 0.00001 0.00298 1.90168 A18 1.89701 0.00018 0.00411 0.00097 0.00548 1.90249 A19 1.87188 -0.00068 -0.00065 -0.00136 -0.00460 1.86728 A20 1.93483 0.00009 0.00063 -0.00080 -0.00035 1.93447 A21 1.95277 0.00017 -0.00342 -0.00299 -0.00564 1.94714 A22 1.90681 0.00019 -0.00260 0.00423 0.00229 1.90910 A23 2.58826 0.00045 0.02644 0.01393 0.03744 2.62570 A24 1.08622 0.00023 -0.00889 -0.00553 -0.01646 1.06976 D1 3.13758 0.00034 -0.01109 0.01992 0.00885 -3.13675 D2 0.02126 -0.00012 0.01029 -0.00966 0.00067 0.02193 D3 -0.01480 0.00080 -0.02372 0.03056 0.00688 -0.00791 D4 -3.13111 0.00034 -0.00234 0.00098 -0.00130 -3.13242 D5 3.13569 0.00023 -0.02015 0.02585 0.00575 3.14143 D6 0.00437 0.00005 0.00028 -0.00425 -0.00396 0.00042 D7 0.00489 -0.00023 -0.00752 0.01520 0.00769 0.01258 D8 -3.12643 -0.00041 0.01291 -0.01490 -0.00201 -3.12843 D9 0.02916 -0.00022 0.01561 -0.02102 -0.00544 0.02371 D10 -3.11147 0.00015 -0.00750 0.01702 0.00949 -3.10198 D11 3.12510 0.00052 -0.02593 0.03396 0.00807 3.13318 D12 -0.01552 0.00089 -0.04905 0.07200 0.02300 0.00748 D13 2.89845 0.00070 -0.06792 0.03391 -0.03435 2.86410 D14 -0.19259 -0.00014 -0.02190 -0.02705 -0.04936 -0.24195 D15 0.01917 -0.00107 0.04647 -0.06555 -0.01918 -0.00001 D16 3.13625 -0.00064 0.02576 -0.03681 -0.01117 3.12508 D17 3.12241 -0.00042 0.01167 -0.01932 -0.00764 3.11477 D18 -0.04370 0.00001 -0.00904 0.00942 0.00037 -0.04333 D19 0.00714 -0.00044 0.03652 -0.05614 -0.01965 -0.01251 D20 3.13844 -0.00026 0.01607 -0.02600 -0.00994 3.12850 D21 -3.13359 -0.00011 0.01580 -0.02201 -0.00621 -3.13979 D22 -0.00228 0.00007 -0.00465 0.00814 0.00350 0.00122 D23 0.07450 0.00037 0.04396 0.02921 0.07225 0.14675 D24 -0.65775 0.00010 -0.05135 0.01022 -0.04140 -0.69915 D25 1.45068 0.00033 -0.04686 0.00983 -0.03673 1.41395 D26 -2.77295 0.00028 -0.04810 0.01460 -0.03365 -2.80660 D27 2.51261 -0.00042 -0.02703 -0.02347 -0.05075 2.46186 D28 -1.66215 -0.00019 -0.02253 -0.02386 -0.04608 -1.70823 D29 0.39741 -0.00024 -0.02377 -0.01908 -0.04300 0.35441 D30 -0.85103 0.00035 0.09116 0.04081 0.13238 -0.71865 D31 -2.93180 0.00066 0.09092 0.04340 0.13487 -2.79693 D32 1.20214 0.00029 0.09429 0.04346 0.13753 1.33967 D33 0.63411 0.00004 -0.08359 -0.03642 -0.12033 0.51379 Item Value Threshold Converged? Maximum Force 0.002001 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.094584 0.001800 NO RMS Displacement 0.025643 0.001200 NO Predicted change in Energy=-1.921466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725930 1.410041 0.004048 2 6 0 -1.446012 -0.680217 -0.035854 3 6 0 -0.103488 -0.711453 -0.020933 4 1 0 -0.703141 2.472506 0.024566 5 1 0 -2.205473 -1.439732 -0.031087 6 1 0 0.567439 -1.533619 -0.018893 7 1 0 1.286414 0.912847 0.042567 8 7 0 -1.809330 0.665705 -0.019654 9 7 0 0.335294 0.612885 0.014123 10 6 0 -3.220265 1.146189 -0.049004 11 1 0 -3.314312 1.998322 0.607148 12 1 0 -3.480334 1.411530 -1.062813 13 1 0 -3.841027 0.323255 0.277002 14 17 0 -4.393123 -2.067143 0.268783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.211173 0.000000 3 C 2.211062 1.342970 0.000000 4 H 1.062907 3.239625 3.240255 0.000000 5 H 3.211150 1.074089 2.224598 4.191146 0.000000 6 H 3.215348 2.186908 1.061180 4.203010 2.774528 7 H 2.073213 3.163882 2.138740 2.528080 4.211096 8 N 1.314668 1.394191 2.192365 2.118995 2.142411 9 N 1.327311 2.201740 1.395575 2.129940 3.266616 10 C 2.508812 2.546352 3.628488 2.846128 2.777968 11 H 2.722044 3.328448 4.248148 2.717069 3.668389 12 H 2.953801 3.093303 4.122580 3.165575 3.289289 13 H 3.310504 2.615518 3.889548 3.811736 2.424474 14 Cl 5.060553 3.271365 4.508081 5.855256 2.295512 6 7 8 9 10 6 H 0.000000 7 H 2.550666 0.000000 8 N 3.238218 3.106216 0.000000 9 N 2.159274 0.997705 2.145539 0.000000 10 C 4.639933 4.513645 1.490793 3.595886 0.000000 11 H 5.285312 4.760639 2.105640 3.948510 1.079589 12 H 5.113525 4.918581 2.106346 4.044334 1.079746 13 H 4.792714 5.166549 2.081603 4.194597 1.081131 14 Cl 4.997457 6.417838 3.771954 5.441077 3.435416 11 12 13 14 11 H 0.000000 12 H 1.777824 0.000000 13 H 1.786694 1.763391 0.000000 14 Cl 4.219755 3.835036 2.453341 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.026052 0.699878 -0.071522 2 6 0 -0.328404 -0.706041 0.103600 3 6 0 -1.456652 -1.432859 0.055026 4 1 0 -2.596158 1.593366 -0.151716 5 1 0 0.714104 -0.958103 0.161136 6 1 0 -1.601942 -2.483724 0.081034 7 1 0 -3.482510 -0.774186 -0.135396 8 7 0 -0.716558 0.630547 0.022131 9 7 0 -2.516858 -0.533339 -0.065224 10 6 0 0.236018 1.776618 0.061916 11 1 0 -0.092467 2.530168 -0.637922 12 1 0 0.267876 2.172666 1.065899 13 1 0 1.209683 1.387342 -0.201308 14 17 0 2.921522 -0.363151 -0.045541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4373684 1.0183700 0.8339644 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.2377210069 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 4.99D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001725 0.000225 -0.004364 Ang= 0.54 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6351208. 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(RHF) = -720.260916818 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000585036 0.004083709 0.002098617 2 6 0.000661843 -0.000093843 -0.000486991 3 6 0.001450960 -0.004463585 0.001517447 4 1 -0.000146321 0.000224304 -0.000142064 5 1 -0.001073421 -0.000752677 0.000328241 6 1 0.000371373 0.000120089 0.000010374 7 1 -0.000157570 -0.000362684 -0.000175076 8 7 -0.001262319 -0.000303496 -0.001281359 9 7 -0.000007580 0.000471685 -0.002026715 10 6 -0.000410186 0.000721963 0.000499759 11 1 0.000352930 -0.000107892 0.000281801 12 1 0.000561144 0.000069443 0.000027440 13 1 -0.001263686 -0.001248405 -0.000660820 14 17 0.001507869 0.001641390 0.000009347 ------------------------------------------------------------------- Cartesian Forces: Max 0.004463585 RMS 0.001257259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002316507 RMS 0.000729598 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.57D-04 DEPred=-1.92D-04 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 1.3748D+00 9.5643D-01 Trust test= 8.15D-01 RLast= 3.19D-01 DXMaxT set to 9.56D-01 ITU= 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00141 0.00567 0.01128 0.01263 0.01500 Eigenvalues --- 0.01505 0.01735 0.03164 0.04133 0.05702 Eigenvalues --- 0.06450 0.07721 0.08125 0.10975 0.11726 Eigenvalues --- 0.15143 0.15950 0.16009 0.16109 0.18625 Eigenvalues --- 0.21807 0.23940 0.32561 0.34932 0.35440 Eigenvalues --- 0.37025 0.37242 0.37268 0.37901 0.38010 Eigenvalues --- 0.38082 0.38330 0.41482 0.43339 0.52380 Eigenvalues --- 0.67068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-2.02643901D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.18322 0.41711 -0.60033 Iteration 1 RMS(Cart)= 0.00988904 RMS(Int)= 0.00044588 Iteration 2 RMS(Cart)= 0.00015665 RMS(Int)= 0.00042193 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00042193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00860 0.00022 -0.00014 0.00036 0.00022 2.00882 R2 2.48436 0.00097 -0.00124 0.00189 0.00057 2.48493 R3 2.50825 0.00221 -0.00238 0.00390 0.00158 2.50983 R4 2.53785 0.00093 -0.00148 0.00202 0.00055 2.53840 R5 2.02973 0.00038 -0.00215 0.00246 0.00078 2.03051 R6 2.63464 0.00215 -0.00214 0.00411 0.00213 2.63677 R7 2.00534 0.00014 -0.00015 0.00032 0.00016 2.00550 R8 2.63726 0.00232 -0.00165 0.00330 0.00176 2.63901 R9 4.33789 -0.00090 -0.02345 -0.01027 -0.03331 4.30457 R10 1.88539 -0.00026 0.00031 -0.00075 -0.00044 1.88495 R11 2.81719 0.00018 -0.00008 0.00093 0.00069 2.81789 R12 2.04013 0.00006 -0.00118 0.00081 -0.00037 2.03976 R13 2.04042 -0.00014 0.00088 -0.00057 0.00031 2.04074 R14 2.04304 0.00027 -0.00463 0.00447 -0.00066 2.04238 R15 4.63614 -0.00126 0.02821 -0.02911 -0.00132 4.63483 A1 2.19439 0.00053 -0.00026 0.00109 0.00087 2.19526 A2 2.19326 0.00083 -0.00184 0.00295 0.00116 2.19442 A3 1.89545 -0.00135 0.00207 -0.00396 -0.00200 1.89345 A4 2.33276 -0.00018 0.00269 -0.00322 -0.00039 2.33237 A5 1.85754 0.00095 -0.00177 0.00316 0.00130 1.85884 A6 2.09247 -0.00078 -0.00123 0.00020 -0.00108 2.09139 A7 2.27848 0.00116 -0.00206 0.00379 0.00172 2.28021 A8 1.86765 -0.00159 0.00281 -0.00525 -0.00241 1.86524 A9 2.13695 0.00043 -0.00072 0.00148 0.00075 2.13770 A10 2.62136 -0.00027 0.01531 -0.01195 0.00315 2.62451 A11 1.90925 0.00043 -0.00021 0.00051 0.00046 1.90972 A12 2.21157 -0.00101 0.00092 -0.00554 -0.00410 2.20747 A13 2.16223 0.00059 -0.00081 0.00508 0.00359 2.16581 A14 1.89479 0.00157 -0.00294 0.00555 0.00269 1.89748 A15 2.19180 -0.00050 0.00058 -0.00156 -0.00100 2.19079 A16 2.19660 -0.00107 0.00233 -0.00400 -0.00169 2.19491 A17 1.90168 -0.00016 0.00129 -0.00309 -0.00129 1.90039 A18 1.90249 -0.00058 0.00241 -0.00479 -0.00207 1.90043 A19 1.86728 -0.00008 -0.00107 0.00438 0.00154 1.86882 A20 1.93447 0.00023 0.00015 0.00039 0.00041 1.93489 A21 1.94714 0.00012 -0.00220 0.00175 0.00011 1.94724 A22 1.90910 0.00042 -0.00047 0.00129 0.00125 1.91035 A23 2.62570 -0.00023 0.01591 -0.00819 0.00563 2.63132 A24 1.06976 0.00085 -0.00606 0.01276 0.00538 1.07514 D1 -3.13675 -0.00005 -0.00217 -0.00189 -0.00405 -3.14081 D2 0.02193 -0.00019 0.00364 -0.00481 -0.00114 0.02079 D3 -0.00791 0.00055 -0.00686 0.00462 -0.00220 -0.01012 D4 -3.13242 0.00041 -0.00104 0.00171 0.00072 -3.13170 D5 3.14143 -0.00026 -0.00585 0.00382 -0.00200 3.13943 D6 0.00042 0.00025 -0.00063 0.00239 0.00177 0.00219 D7 0.01258 -0.00085 -0.00116 -0.00268 -0.00385 0.00873 D8 -3.12843 -0.00034 0.00405 -0.00410 -0.00008 -3.12851 D9 0.02371 0.00010 0.00435 -0.00099 0.00337 0.02708 D10 -3.10198 -0.00045 -0.00083 -0.00249 -0.00328 -3.10526 D11 3.13318 0.00004 -0.00740 0.00446 -0.00293 3.13025 D12 0.00748 -0.00051 -0.01258 0.00296 -0.00958 -0.00210 D13 2.86410 0.00013 -0.02955 0.01512 -0.01464 2.84946 D14 -0.24195 0.00018 -0.01654 0.00906 -0.00771 -0.24966 D15 -0.00001 0.00000 0.01240 -0.00475 0.00757 0.00756 D16 3.12508 0.00011 0.00677 -0.00205 0.00465 3.12973 D17 3.11477 -0.00005 0.00260 -0.00029 0.00233 3.11710 D18 -0.04333 0.00006 -0.00303 0.00240 -0.00060 -0.04392 D19 -0.01251 0.00085 0.00890 -0.00031 0.00857 -0.00394 D20 3.12850 0.00033 0.00368 0.00112 0.00479 3.13329 D21 -3.13979 0.00034 0.00427 -0.00170 0.00258 -3.13721 D22 0.00122 -0.00017 -0.00095 -0.00026 -0.00120 0.00002 D23 0.14675 -0.00014 0.02829 -0.00986 0.01787 0.16462 D24 -0.69915 0.00006 -0.02517 0.00360 -0.02177 -0.72093 D25 1.41395 -0.00011 -0.02277 -0.00072 -0.02330 1.39064 D26 -2.80660 0.00005 -0.02263 0.00068 -0.02207 -2.82868 D27 2.46186 -0.00009 -0.01855 0.00035 -0.01841 2.44345 D28 -1.70823 -0.00026 -0.01616 -0.00397 -0.01994 -1.72816 D29 0.35441 -0.00010 -0.01602 -0.00257 -0.01871 0.33570 D30 -0.71865 0.00038 0.05546 0.00893 0.06459 -0.65407 D31 -2.79693 0.00055 0.05584 0.00896 0.06513 -2.73180 D32 1.33967 -0.00012 0.05748 0.00638 0.06366 1.40333 D33 0.51379 -0.00020 -0.05066 -0.00580 -0.05675 0.45703 Item Value Threshold Converged? Maximum Force 0.002317 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.043607 0.001800 NO RMS Displacement 0.009920 0.001200 NO Predicted change in Energy=-9.926749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728493 1.410080 0.000709 2 6 0 -1.447261 -0.682311 -0.036338 3 6 0 -0.104554 -0.714780 -0.015400 4 1 0 -0.705717 2.472731 0.017225 5 1 0 -2.207477 -1.441650 -0.031291 6 1 0 0.567061 -1.536474 -0.009233 7 1 0 1.283517 0.911172 0.037191 8 7 0 -1.811490 0.664527 -0.019684 9 7 0 0.332549 0.611295 0.010926 10 6 0 -3.221264 1.149554 -0.048798 11 1 0 -3.315546 1.989846 0.622104 12 1 0 -3.472055 1.434606 -1.059767 13 1 0 -3.847362 0.323820 0.258210 14 17 0 -4.375194 -2.071302 0.274146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.212714 0.000000 3 C 2.214632 1.343262 0.000000 4 H 1.063023 3.241458 3.243870 0.000000 5 H 3.212597 1.074499 2.225056 4.192853 0.000000 6 H 3.218811 2.188109 1.061266 4.206471 2.776245 7 H 2.073264 3.162553 2.138510 2.529015 4.210403 8 N 1.314971 1.395319 2.194571 2.119835 2.143110 9 N 1.328147 2.200766 1.396505 2.131427 3.266205 10 C 2.506837 2.550093 3.631906 2.843085 2.782518 11 H 2.723068 3.326328 4.246396 2.722179 3.664683 12 H 2.941486 3.102989 4.129241 3.144875 3.306020 13 H 3.312644 2.619074 3.893863 3.813899 2.426915 14 Cl 5.049080 3.255532 4.490251 5.846307 2.277883 6 7 8 9 10 6 H 0.000000 7 H 2.550772 0.000000 8 N 3.240683 3.105340 0.000000 9 N 2.160628 0.997475 2.144918 0.000000 10 C 4.644106 4.511903 1.491161 3.594840 0.000000 11 H 5.282817 4.759940 2.104885 3.947472 1.079393 12 H 5.123027 4.908438 2.105296 4.037231 1.079912 13 H 4.797848 5.169115 2.082806 4.197076 1.080781 14 Cl 4.979179 6.400961 3.760807 5.424799 3.436532 11 12 13 14 11 H 0.000000 12 H 1.778054 0.000000 13 H 1.786306 1.764019 0.000000 14 Cl 4.211513 3.858286 2.452645 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023999 0.697759 -0.070909 2 6 0 -0.321788 -0.704807 0.106254 3 6 0 -1.446742 -1.436812 0.051455 4 1 0 -2.597256 1.589513 -0.149469 5 1 0 0.722035 -0.952766 0.165400 6 1 0 -1.589189 -2.488212 0.074935 7 1 0 -3.474392 -0.782458 -0.132075 8 7 0 -0.713945 0.631581 0.021429 9 7 0 -2.509701 -0.538366 -0.063174 10 6 0 0.231416 1.784128 0.059995 11 1 0 -0.091436 2.524886 -0.655640 12 1 0 0.242528 2.193841 1.059106 13 1 0 1.211730 1.398717 -0.181939 14 17 0 2.912246 -0.363390 -0.045228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4139693 1.0246986 0.8373462 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.4179856983 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.00D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000456 0.000068 -0.000650 Ang= 0.09 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6351193. 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(RHF) = -720.261037759 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116388 0.001893835 0.001846069 2 6 0.000334483 0.000131533 0.000856720 3 6 0.000405698 -0.002471404 0.000077398 4 1 -0.000071771 0.000105680 -0.000079642 5 1 -0.000782591 -0.000576651 0.000457290 6 1 0.000297514 0.000220975 -0.000075816 7 1 0.000083015 -0.000225735 -0.000113951 8 7 -0.000954848 -0.000496948 -0.001980759 9 7 0.000352033 0.000904554 -0.000983098 10 6 0.000011997 0.000532452 -0.000179388 11 1 0.000156534 -0.000050929 0.000354705 12 1 0.000357850 0.000157760 0.000155948 13 1 -0.001126295 -0.001525888 -0.000330591 14 17 0.000819994 0.001400766 -0.000004885 ------------------------------------------------------------------- Cartesian Forces: Max 0.002471404 RMS 0.000838335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001565902 RMS 0.000421612 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.21D-04 DEPred=-9.93D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.6085D+00 4.2945D-01 Trust test= 1.22D+00 RLast= 1.43D-01 DXMaxT set to 9.56D-01 ITU= 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00117 0.00559 0.01129 0.01264 0.01500 Eigenvalues --- 0.01505 0.01735 0.02676 0.04690 0.05803 Eigenvalues --- 0.06352 0.07317 0.08103 0.10896 0.11884 Eigenvalues --- 0.15309 0.15790 0.16009 0.16047 0.18695 Eigenvalues --- 0.21812 0.24133 0.32124 0.34930 0.35567 Eigenvalues --- 0.37067 0.37259 0.37276 0.38008 0.38064 Eigenvalues --- 0.38286 0.38345 0.42456 0.44009 0.50166 Eigenvalues --- 0.64603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-1.87215640D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.89599 -1.75553 -0.34008 0.19962 Iteration 1 RMS(Cart)= 0.01957372 RMS(Int)= 0.00076665 Iteration 2 RMS(Cart)= 0.00071652 RMS(Int)= 0.00044450 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00044450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00882 0.00010 0.00041 -0.00014 0.00028 2.00910 R2 2.48493 0.00100 0.00114 0.00132 0.00238 2.48731 R3 2.50983 0.00095 0.00320 -0.00344 -0.00017 2.50966 R4 2.53840 0.00069 0.00121 -0.00075 0.00047 2.53887 R5 2.03051 0.00057 0.00191 0.00101 0.00338 2.03389 R6 2.63677 0.00088 0.00418 -0.00278 0.00148 2.63825 R7 2.00550 0.00002 0.00033 -0.00046 -0.00014 2.00537 R8 2.63901 0.00157 0.00324 0.00057 0.00393 2.64294 R9 4.30457 -0.00038 -0.06639 0.00656 -0.05939 4.24518 R10 1.88495 0.00001 -0.00088 0.00111 0.00023 1.88518 R11 2.81789 0.00015 0.00112 0.00054 0.00143 2.81931 R12 2.03976 0.00017 -0.00066 0.00072 0.00006 2.03981 R13 2.04074 -0.00019 0.00062 -0.00067 -0.00005 2.04069 R14 2.04238 0.00061 -0.00110 0.00241 0.00083 2.04321 R15 4.63483 -0.00123 0.00180 -0.01267 -0.01124 4.62359 A1 2.19526 0.00017 0.00170 -0.00107 0.00069 2.19595 A2 2.19442 0.00032 0.00227 -0.00184 0.00050 2.19492 A3 1.89345 -0.00049 -0.00393 0.00294 -0.00114 1.89231 A4 2.33237 0.00012 -0.00051 0.00248 0.00221 2.33457 A5 1.85884 0.00035 0.00259 -0.00324 -0.00078 1.85806 A6 2.09139 -0.00047 -0.00223 0.00091 -0.00144 2.08995 A7 2.28021 0.00065 0.00317 -0.00060 0.00256 2.28277 A8 1.86524 -0.00056 -0.00475 0.00482 0.00003 1.86527 A9 2.13770 -0.00009 0.00168 -0.00425 -0.00257 2.13513 A10 2.62451 -0.00011 0.00818 -0.00169 0.00629 2.63079 A11 1.90972 0.00022 0.00086 0.00043 0.00144 1.91116 A12 2.20747 -0.00049 -0.00741 0.00001 -0.00677 2.20070 A13 2.16581 0.00027 0.00652 -0.00026 0.00544 2.17125 A14 1.89748 0.00049 0.00532 -0.00484 0.00050 1.89798 A15 2.19079 -0.00002 -0.00203 0.00283 0.00077 2.19156 A16 2.19491 -0.00047 -0.00329 0.00200 -0.00131 2.19360 A17 1.90039 -0.00010 -0.00227 -0.00114 -0.00294 1.89745 A18 1.90043 -0.00030 -0.00362 0.00055 -0.00260 1.89782 A19 1.86882 -0.00001 0.00235 0.00399 0.00437 1.87319 A20 1.93489 0.00012 0.00066 -0.00072 -0.00019 1.93470 A21 1.94724 -0.00006 -0.00020 -0.00332 -0.00289 1.94435 A22 1.91035 0.00034 0.00298 0.00086 0.00431 1.91465 A23 2.63132 -0.00003 0.01292 0.00005 0.01067 2.64199 A24 1.07514 0.00041 0.00890 0.00150 0.00936 1.08450 D1 -3.14081 0.00012 -0.00518 0.00722 0.00205 -3.13875 D2 0.02079 -0.00016 -0.00323 -0.00242 -0.00566 0.01513 D3 -0.01012 0.00062 -0.00051 0.01027 0.00979 -0.00033 D4 -3.13170 0.00034 0.00144 0.00063 0.00208 -3.12963 D5 3.13943 -0.00006 -0.00070 -0.00197 -0.00268 3.13675 D6 0.00219 0.00016 0.00277 0.00002 0.00281 0.00500 D7 0.00873 -0.00056 -0.00536 -0.00503 -0.01041 -0.00168 D8 -3.12851 -0.00034 -0.00189 -0.00304 -0.00492 -3.13343 D9 0.02708 -0.00002 0.00384 -0.00151 0.00236 0.02944 D10 -3.10526 -0.00015 -0.00403 0.00335 -0.00065 -3.10591 D11 3.13025 0.00022 -0.00147 0.00338 0.00194 3.13218 D12 -0.00210 0.00009 -0.00934 0.00824 -0.00107 -0.00316 D13 2.84946 0.00035 -0.02485 0.02839 0.00356 2.85302 D14 -0.24966 0.00007 -0.01906 0.02306 0.00400 -0.24566 D15 0.00756 -0.00044 0.00637 -0.01167 -0.00530 0.00226 D16 3.12973 -0.00018 0.00431 -0.00231 0.00209 3.13181 D17 3.11710 -0.00023 0.00201 -0.00754 -0.00556 3.11154 D18 -0.04392 0.00003 -0.00005 0.00182 0.00183 -0.04209 D19 -0.00394 0.00028 0.00934 -0.00231 0.00702 0.00309 D20 3.13329 0.00006 0.00585 -0.00431 0.00153 3.13482 D21 -3.13721 0.00016 0.00223 0.00204 0.00430 -3.13291 D22 0.00002 -0.00006 -0.00126 0.00004 -0.00119 -0.00118 D23 0.16462 -0.00005 0.03903 -0.02270 0.01618 0.18080 D24 -0.72093 0.00007 -0.04125 -0.00117 -0.04266 -0.76358 D25 1.39064 -0.00003 -0.04401 -0.00240 -0.04621 1.34443 D26 -2.82868 0.00021 -0.04110 0.00112 -0.04008 -2.86876 D27 2.44345 -0.00025 -0.03895 -0.01216 -0.05140 2.39205 D28 -1.72816 -0.00034 -0.04171 -0.01339 -0.05495 -1.78312 D29 0.33570 -0.00011 -0.03880 -0.00986 -0.04882 0.28688 D30 -0.65407 0.00020 0.13067 0.00415 0.13476 -0.51930 D31 -2.73180 0.00037 0.13209 0.00495 0.13728 -2.59452 D32 1.40333 0.00002 0.12928 0.00752 0.13647 1.53980 D33 0.45703 -0.00013 -0.11499 0.00407 -0.11152 0.34551 Item Value Threshold Converged? Maximum Force 0.001566 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.090100 0.001800 NO RMS Displacement 0.019665 0.001200 NO Predicted change in Energy=-1.016642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731723 1.408615 -0.003431 2 6 0 -1.450131 -0.687016 -0.029328 3 6 0 -0.107132 -0.718228 -0.009340 4 1 0 -0.709807 2.471501 0.007735 5 1 0 -2.212665 -1.446479 -0.017111 6 1 0 0.567240 -1.537520 0.001405 7 1 0 1.280904 0.909980 0.025706 8 7 0 -1.814601 0.660656 -0.023335 9 7 0 0.329611 0.610344 0.004337 10 6 0 -3.222543 1.153270 -0.052410 11 1 0 -3.319638 1.966257 0.650995 12 1 0 -3.454314 1.482285 -1.054499 13 1 0 -3.860119 0.321964 0.214910 14 17 0 -4.348369 -2.074516 0.284366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.215502 0.000000 3 C 2.216666 1.343510 0.000000 4 H 1.063170 3.244331 3.246210 0.000000 5 H 3.216355 1.076286 2.227932 4.196399 0.000000 6 H 3.219789 2.189541 1.061194 4.207509 2.781458 7 H 2.073681 3.164171 2.139844 2.530138 4.214233 8 N 1.316230 1.396100 2.194759 2.121484 2.144415 9 N 1.328054 2.202671 1.398583 2.131738 3.270191 10 C 2.504353 2.555118 3.634576 2.838167 2.789229 11 H 2.727002 3.316286 4.238242 2.735009 3.649455 12 H 2.919362 3.126274 4.139836 3.104708 3.345971 13 H 3.318937 2.624068 3.900923 3.819411 2.428030 14 Cl 5.029430 3.228520 4.462496 5.829402 2.246452 6 7 8 9 10 6 H 0.000000 7 H 2.549541 0.000000 8 N 3.241258 3.105916 0.000000 9 N 2.160971 0.997595 2.144981 0.000000 10 C 4.648194 4.510691 1.491917 3.593854 0.000000 11 H 5.273163 4.761480 2.103438 3.946351 1.079422 12 H 5.138779 4.890467 2.104051 4.024861 1.079885 13 H 4.806743 5.178000 2.087012 4.204919 1.081218 14 Cl 4.952943 6.376742 3.741100 5.400962 3.435041 11 12 13 14 11 H 0.000000 12 H 1.777941 0.000000 13 H 1.784934 1.767037 0.000000 14 Cl 4.185756 3.904194 2.446698 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.019825 0.693925 -0.072880 2 6 0 -0.310116 -0.703994 0.103674 3 6 0 -1.432738 -1.440073 0.049564 4 1 0 -2.596357 1.583756 -0.151250 5 1 0 0.737023 -0.946404 0.159615 6 1 0 -1.574106 -2.491568 0.072072 7 1 0 -3.464784 -0.792531 -0.124824 8 7 0 -0.708572 0.631604 0.023003 9 7 0 -2.500917 -0.543851 -0.059128 10 6 0 0.226207 1.793804 0.058996 11 1 0 -0.079261 2.507353 -0.691130 12 1 0 0.194039 2.234464 1.044356 13 1 0 1.219280 1.414512 -0.138428 14 17 0 2.897025 -0.363872 -0.044333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3883813 1.0346307 0.8429812 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.7671146230 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.00D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000891 0.000164 -0.000775 Ang= 0.14 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6351193. 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(RHF) = -720.261163458 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204502 0.000075430 -0.000069777 2 6 0.000369337 0.000754257 0.000587510 3 6 0.000641940 -0.000936341 -0.000586714 4 1 -0.000141321 -0.000008382 -0.000073650 5 1 0.000368838 0.000129209 0.000319140 6 1 0.000157061 0.000059806 -0.000095206 7 1 -0.000054710 -0.000180023 -0.000026070 8 7 -0.000756813 0.000313546 -0.000388028 9 7 0.000082166 -0.000081378 0.000407961 10 6 0.000396446 0.000513654 -0.000358313 11 1 -0.000191775 -0.000019065 0.000293838 12 1 0.000038425 0.000158217 0.000141787 13 1 -0.000265429 -0.001619181 -0.000177548 14 17 -0.000439662 0.000840251 0.000025068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619181 RMS 0.000448117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001034117 RMS 0.000252246 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -1.26D-04 DEPred=-1.02D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 1.6085D+00 8.8230D-01 Trust test= 1.24D+00 RLast= 2.94D-01 DXMaxT set to 9.56D-01 ITU= 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00102 0.00524 0.01130 0.01280 0.01500 Eigenvalues --- 0.01504 0.01736 0.02472 0.04692 0.05803 Eigenvalues --- 0.06566 0.07596 0.08193 0.10963 0.11974 Eigenvalues --- 0.15430 0.15988 0.16020 0.16071 0.19209 Eigenvalues --- 0.22090 0.24020 0.32232 0.34944 0.35648 Eigenvalues --- 0.37061 0.37257 0.37301 0.38010 0.38059 Eigenvalues --- 0.38311 0.38356 0.42391 0.44222 0.50098 Eigenvalues --- 0.63720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-6.41848851D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21873 0.64162 -1.00562 -0.10846 0.25372 Iteration 1 RMS(Cart)= 0.00932211 RMS(Int)= 0.00016371 Iteration 2 RMS(Cart)= 0.00013658 RMS(Int)= 0.00011380 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00910 -0.00001 0.00033 -0.00028 0.00005 2.00915 R2 2.48731 -0.00013 0.00166 -0.00163 0.00003 2.48735 R3 2.50966 0.00061 0.00252 -0.00216 0.00037 2.51003 R4 2.53887 0.00040 0.00132 -0.00101 0.00030 2.53917 R5 2.03389 0.00018 0.00241 -0.00133 0.00104 2.03492 R6 2.63825 0.00017 0.00325 -0.00274 0.00041 2.63866 R7 2.00537 0.00005 0.00019 -0.00014 0.00005 2.00541 R8 2.64294 0.00003 0.00329 -0.00223 0.00106 2.64400 R9 4.24518 0.00058 -0.02803 0.01452 -0.01350 4.23168 R10 1.88518 -0.00011 -0.00047 0.00020 -0.00027 1.88491 R11 2.81931 -0.00007 0.00102 -0.00043 0.00052 2.81984 R12 2.03981 0.00019 0.00031 0.00010 0.00041 2.04022 R13 2.04069 -0.00009 -0.00022 0.00006 -0.00016 2.04052 R14 2.04321 0.00051 0.00204 -0.00066 0.00141 2.04462 R15 4.62359 -0.00103 -0.02012 0.00731 -0.01273 4.61086 A1 2.19595 -0.00019 0.00102 -0.00162 -0.00060 2.19535 A2 2.19492 0.00009 0.00206 -0.00146 0.00060 2.19552 A3 1.89231 0.00010 -0.00304 0.00308 0.00001 1.89231 A4 2.33457 -0.00020 -0.00137 0.00126 -0.00006 2.33452 A5 1.85806 0.00059 0.00184 -0.00033 0.00153 1.85959 A6 2.08995 -0.00038 -0.00052 -0.00080 -0.00139 2.08856 A7 2.28277 0.00044 0.00318 -0.00078 0.00240 2.28517 A8 1.86527 -0.00056 -0.00351 0.00186 -0.00168 1.86358 A9 2.13513 0.00012 0.00039 -0.00110 -0.00071 2.13442 A10 2.63079 0.00012 -0.00484 0.00610 0.00116 2.63196 A11 1.91116 -0.00035 0.00083 -0.00158 -0.00073 1.91043 A12 2.20070 0.00022 -0.00562 0.00343 -0.00214 2.19856 A13 2.17125 0.00013 0.00480 -0.00184 0.00289 2.17414 A14 1.89798 0.00022 0.00392 -0.00301 0.00088 1.89886 A15 2.19156 0.00004 -0.00096 0.00145 0.00049 2.19205 A16 2.19360 -0.00026 -0.00297 0.00160 -0.00136 2.19224 A17 1.89745 0.00017 -0.00250 0.00209 -0.00049 1.89696 A18 1.89782 0.00005 -0.00374 0.00328 -0.00040 1.89743 A19 1.87319 -0.00017 0.00304 -0.00125 0.00182 1.87501 A20 1.93470 -0.00003 0.00028 -0.00035 -0.00009 1.93461 A21 1.94435 -0.00009 0.00077 -0.00316 -0.00222 1.94213 A22 1.91465 0.00006 0.00206 -0.00045 0.00144 1.91610 A23 2.64199 0.00046 -0.00209 0.00714 0.00492 2.64691 A24 1.08450 -0.00010 0.01035 -0.00703 0.00372 1.08822 D1 -3.13875 0.00003 -0.00272 0.00182 -0.00088 -3.13964 D2 0.01513 -0.00003 -0.00380 0.00140 -0.00241 0.01273 D3 -0.00033 0.00008 0.00268 -0.00016 0.00256 0.00223 D4 -3.12963 0.00002 0.00160 -0.00058 0.00104 -3.12859 D5 3.13675 0.00013 -0.00023 0.00189 0.00164 3.13839 D6 0.00500 -0.00001 0.00267 -0.00191 0.00079 0.00579 D7 -0.00168 0.00008 -0.00562 0.00387 -0.00180 -0.00348 D8 -3.13343 -0.00006 -0.00272 0.00006 -0.00265 -3.13608 D9 0.02944 -0.00002 0.00194 -0.00208 -0.00002 0.02942 D10 -3.10591 0.00012 -0.00326 0.00154 -0.00155 -3.10747 D11 3.13218 0.00012 0.00048 0.00223 0.00271 3.13490 D12 -0.00316 0.00026 -0.00472 0.00585 0.00118 -0.00199 D13 2.85302 0.00022 0.00300 0.01751 0.02054 2.87356 D14 -0.24566 0.00005 0.00458 0.01273 0.01747 -0.22819 D15 0.00226 -0.00022 0.00142 -0.00371 -0.00233 -0.00007 D16 3.13181 -0.00016 0.00235 -0.00326 -0.00088 3.13093 D17 3.11154 -0.00010 0.00021 -0.00008 -0.00004 3.11150 D18 -0.04209 -0.00004 0.00114 0.00038 0.00142 -0.04068 D19 0.00309 -0.00022 0.00648 -0.00617 0.00032 0.00341 D20 3.13482 -0.00008 0.00357 -0.00236 0.00119 3.13601 D21 -3.13291 -0.00010 0.00178 -0.00292 -0.00106 -3.13397 D22 -0.00118 0.00004 -0.00113 0.00088 -0.00020 -0.00137 D23 0.18080 0.00003 0.00206 -0.01212 -0.00960 0.17120 D24 -0.76358 -0.00020 -0.01462 -0.00963 -0.02434 -0.78792 D25 1.34443 -0.00010 -0.01804 -0.00685 -0.02497 1.31946 D26 -2.86876 -0.00010 -0.01591 -0.00630 -0.02246 -2.89121 D27 2.39205 -0.00027 -0.01580 -0.01011 -0.02605 2.36600 D28 -1.78312 -0.00017 -0.01922 -0.00734 -0.02668 -1.80980 D29 0.28688 -0.00016 -0.01709 -0.00679 -0.02417 0.26271 D30 -0.51930 0.00005 0.05262 -0.00164 0.05081 -0.46850 D31 -2.59452 0.00000 0.05332 -0.00161 0.05155 -2.54297 D32 1.53980 0.00005 0.05100 0.00131 0.05216 1.59196 D33 0.34551 0.00000 -0.04365 0.00696 -0.03680 0.30871 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.038652 0.001800 NO RMS Displacement 0.009357 0.001200 NO Predicted change in Energy=-3.008352D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733112 1.407694 -0.007180 2 6 0 -1.449392 -0.688372 -0.022108 3 6 0 -0.106195 -0.719840 -0.005308 4 1 0 -0.712385 2.470677 -0.002254 5 1 0 -2.212411 -1.448049 -0.005731 6 1 0 0.569997 -1.537651 0.006286 7 1 0 1.280045 0.909681 0.017878 8 7 0 -1.815614 0.659065 -0.022963 9 7 0 0.328844 0.609934 0.001199 10 6 0 -3.223064 1.153901 -0.052380 11 1 0 -3.323707 1.953521 0.666022 12 1 0 -3.446899 1.502739 -1.049464 13 1 0 -3.865253 0.319438 0.196443 14 17 0 -4.344142 -2.071623 0.279560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.215124 0.000000 3 C 2.217979 1.343671 0.000000 4 H 1.063196 3.243942 3.247595 0.000000 5 H 3.216146 1.076836 2.228550 4.196010 0.000000 6 H 3.220766 2.190894 1.061219 4.208476 2.783876 7 H 2.073993 3.163100 2.139518 2.531184 4.213870 8 N 1.316247 1.396318 2.196316 2.121198 2.144219 9 N 1.328248 2.201877 1.399142 2.132260 3.270064 10 C 2.503261 2.557498 3.637031 2.835475 2.791727 11 H 2.731722 3.311521 4.236735 2.744639 3.641004 12 H 2.908612 3.137906 4.146133 3.084010 3.364593 13 H 3.322059 2.626753 3.905294 3.822027 2.428327 14 Cl 5.022689 3.222416 4.457428 5.822505 2.239311 6 7 8 9 10 6 H 0.000000 7 H 2.548281 0.000000 8 N 3.243079 3.106056 0.000000 9 N 2.161088 0.997452 2.145157 0.000000 10 C 4.651366 4.510274 1.492194 3.593720 0.000000 11 H 5.271097 4.764895 2.103488 3.948208 1.079640 12 H 5.147235 4.882103 2.103943 4.019605 1.079799 13 H 4.812109 5.182120 2.089140 4.208677 1.081965 14 Cl 4.950613 6.370882 3.733849 5.394908 3.430889 11 12 13 14 11 H 0.000000 12 H 1.777996 0.000000 13 H 1.784378 1.768475 0.000000 14 Cl 4.170423 3.917577 2.439962 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017102 0.695121 -0.069659 2 6 0 -0.308957 -0.705379 0.096518 3 6 0 -1.432169 -1.441164 0.046840 4 1 0 -2.592628 1.586111 -0.142393 5 1 0 0.738845 -0.948333 0.148093 6 1 0 -1.576308 -2.492305 0.069462 7 1 0 -3.463804 -0.790276 -0.115459 8 7 0 -0.705573 0.631329 0.021604 9 7 0 -2.499547 -0.542328 -0.055125 10 6 0 0.228178 1.794752 0.056211 11 1 0 -0.066427 2.497635 -0.708502 12 1 0 0.179803 2.248837 1.034696 13 1 0 1.225528 1.415283 -0.122522 14 17 0 2.892419 -0.364702 -0.041658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3849500 1.0373854 0.8445308 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.8746518915 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.00D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000275 0.000085 0.000242 Ang= 0.04 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6351208. 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(RHF) = -720.261202540 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164006 -0.000219726 -0.000590965 2 6 -0.000277852 0.000064173 0.000371327 3 6 0.000134376 0.000206258 -0.000594701 4 1 -0.000036606 -0.000021024 0.000009152 5 1 0.000748614 0.000367312 0.000212251 6 1 -0.000013078 0.000001812 -0.000018422 7 1 0.000044775 0.000011031 0.000024912 8 7 -0.000360582 0.000103134 0.000086212 9 7 0.000143019 -0.000093923 0.000539794 10 6 0.000114108 0.000317569 -0.000057178 11 1 -0.000174223 -0.000082017 0.000170353 12 1 -0.000008966 0.000145051 0.000070564 13 1 0.000323008 -0.001393729 -0.000278035 14 17 -0.000800600 0.000594080 0.000054736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393729 RMS 0.000365230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000870678 RMS 0.000207999 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -3.91D-05 DEPred=-3.01D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 1.6085D+00 3.5884D-01 Trust test= 1.30D+00 RLast= 1.20D-01 DXMaxT set to 9.56D-01 ITU= 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00068 0.00410 0.01139 0.01273 0.01500 Eigenvalues --- 0.01512 0.01741 0.02511 0.04653 0.05523 Eigenvalues --- 0.06858 0.07417 0.08147 0.10939 0.11717 Eigenvalues --- 0.14922 0.16007 0.16020 0.16376 0.19208 Eigenvalues --- 0.22118 0.27731 0.33179 0.34997 0.35616 Eigenvalues --- 0.37147 0.37259 0.37300 0.38020 0.38064 Eigenvalues --- 0.38289 0.38354 0.43100 0.44795 0.54215 Eigenvalues --- 0.64342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-8.88442891D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.68210 -1.74518 0.75499 -0.78177 -0.20581 RFO-DIIS coefs: 0.29567 Iteration 1 RMS(Cart)= 0.01774413 RMS(Int)= 0.00043992 Iteration 2 RMS(Cart)= 0.00048515 RMS(Int)= 0.00012750 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00012750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00915 -0.00002 0.00029 -0.00018 0.00011 2.00926 R2 2.48735 0.00012 0.00091 0.00011 0.00100 2.48834 R3 2.51003 0.00005 0.00289 -0.00281 0.00012 2.51014 R4 2.53917 0.00018 0.00159 -0.00110 0.00049 2.53966 R5 2.03492 -0.00005 0.00313 -0.00141 0.00176 2.03669 R6 2.63866 -0.00017 0.00313 -0.00254 0.00044 2.63910 R7 2.00541 -0.00001 0.00027 -0.00031 -0.00004 2.00537 R8 2.64400 -0.00014 0.00356 -0.00147 0.00214 2.64613 R9 4.23168 0.00078 -0.03047 0.01175 -0.01863 4.21305 R10 1.88491 0.00005 -0.00093 0.00069 -0.00024 1.88467 R11 2.81984 -0.00020 0.00131 -0.00087 0.00031 2.82015 R12 2.04022 0.00007 0.00101 -0.00037 0.00064 2.04086 R13 2.04052 -0.00002 -0.00049 0.00025 -0.00024 2.04029 R14 2.04462 0.00017 0.00414 -0.00187 0.00225 2.04687 R15 4.61086 -0.00087 -0.03548 0.01380 -0.02165 4.58921 A1 2.19535 -0.00011 -0.00033 -0.00017 -0.00048 2.19487 A2 2.19552 -0.00003 0.00268 -0.00189 0.00081 2.19634 A3 1.89231 0.00014 -0.00232 0.00206 -0.00035 1.89197 A4 2.33452 0.00000 -0.00183 0.00263 0.00101 2.33553 A5 1.85959 0.00002 0.00439 -0.00342 0.00097 1.86056 A6 2.08856 -0.00002 -0.00239 0.00077 -0.00184 2.08672 A7 2.28517 -0.00005 0.00608 -0.00322 0.00287 2.28805 A8 1.86358 0.00008 -0.00588 0.00464 -0.00130 1.86229 A9 2.13442 -0.00003 -0.00016 -0.00143 -0.00157 2.13285 A10 2.63196 0.00008 -0.00379 0.00705 0.00308 2.63504 A11 1.91043 -0.00011 -0.00090 0.00072 -0.00011 1.91032 A12 2.19856 0.00031 -0.00646 0.00311 -0.00305 2.19551 A13 2.17414 -0.00021 0.00739 -0.00382 0.00319 2.17733 A14 1.89886 -0.00013 0.00475 -0.00398 0.00076 1.89962 A15 2.19205 0.00007 -0.00020 0.00097 0.00076 2.19282 A16 2.19224 0.00006 -0.00453 0.00300 -0.00153 2.19071 A17 1.89696 0.00016 -0.00216 0.00152 -0.00055 1.89641 A18 1.89743 0.00010 -0.00312 0.00230 -0.00068 1.89675 A19 1.87501 -0.00020 0.00437 -0.00219 0.00168 1.87669 A20 1.93461 -0.00004 0.00008 -0.00003 0.00000 1.93462 A21 1.94213 0.00000 -0.00239 -0.00151 -0.00373 1.93840 A22 1.91610 -0.00002 0.00325 -0.00003 0.00333 1.91943 A23 2.64691 0.00080 0.00367 0.00807 0.01132 2.65823 A24 1.08822 -0.00038 0.01237 -0.00881 0.00374 1.09196 D1 -3.13964 0.00003 -0.00335 0.00370 0.00035 -3.13929 D2 0.01273 0.00003 -0.00627 0.00289 -0.00339 0.00933 D3 0.00223 -0.00006 0.00554 -0.00148 0.00403 0.00626 D4 -3.12859 -0.00006 0.00262 -0.00230 0.00029 -3.12830 D5 3.13839 0.00010 0.00443 -0.00349 0.00092 3.13931 D6 0.00579 -0.00005 0.00268 -0.00217 0.00052 0.00631 D7 -0.00348 0.00018 -0.00446 0.00170 -0.00277 -0.00624 D8 -3.13608 0.00004 -0.00620 0.00302 -0.00317 -3.13925 D9 0.02942 -0.00002 0.00000 -0.00184 -0.00181 0.02761 D10 -3.10747 0.00016 -0.00443 0.00113 -0.00329 -3.11076 D11 3.13490 0.00002 0.00606 -0.00263 0.00345 3.13834 D12 -0.00199 0.00020 0.00163 0.00034 0.00197 -0.00002 D13 2.87356 0.00011 0.03874 0.00437 0.04324 2.91680 D14 -0.22819 0.00006 0.03193 0.00530 0.03739 -0.19079 D15 -0.00007 -0.00010 -0.00446 0.00069 -0.00375 -0.00382 D16 3.13093 -0.00009 -0.00173 0.00154 -0.00011 3.13083 D17 3.11150 -0.00006 0.00062 0.00009 0.00067 3.11217 D18 -0.04068 -0.00005 0.00334 0.00094 0.00432 -0.03636 D19 0.00341 -0.00025 0.00164 -0.00125 0.00040 0.00381 D20 3.13601 -0.00010 0.00340 -0.00258 0.00082 3.13683 D21 -3.13397 -0.00008 -0.00238 0.00141 -0.00093 -3.13491 D22 -0.00137 0.00006 -0.00062 0.00008 -0.00052 -0.00189 D23 0.17120 0.00004 -0.01870 -0.00544 -0.02390 0.14730 D24 -0.78792 -0.00024 -0.04093 -0.00613 -0.04713 -0.83505 D25 1.31946 -0.00013 -0.04401 -0.00390 -0.04785 1.27161 D26 -2.89121 -0.00021 -0.03939 -0.00391 -0.04332 -2.93453 D27 2.36600 -0.00024 -0.04419 -0.00710 -0.05139 2.31461 D28 -1.80980 -0.00014 -0.04727 -0.00487 -0.05212 -1.86191 D29 0.26271 -0.00021 -0.04265 -0.00488 -0.04758 0.21513 D30 -0.46850 0.00001 0.09438 -0.00278 0.09150 -0.37699 D31 -2.54297 -0.00006 0.09566 -0.00241 0.09327 -2.44970 D32 1.59196 0.00000 0.09493 -0.00132 0.09349 1.68545 D33 0.30871 0.00003 -0.06923 0.00587 -0.06356 0.24515 Item Value Threshold Converged? Maximum Force 0.000871 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.070957 0.001800 NO RMS Displacement 0.017902 0.001200 NO Predicted change in Energy=-3.875358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734488 1.406902 -0.016365 2 6 0 -1.448825 -0.690426 -0.008073 3 6 0 -0.105300 -0.721535 0.002706 4 1 0 -0.715371 2.469964 -0.022527 5 1 0 -2.213023 -1.450013 0.016693 6 1 0 0.573443 -1.537145 0.017852 7 1 0 1.279295 0.909719 0.002878 8 7 0 -1.816660 0.656732 -0.022911 9 7 0 0.328129 0.609944 -0.005757 10 6 0 -3.223378 1.154188 -0.051525 11 1 0 -3.331753 1.927090 0.694954 12 1 0 -3.433556 1.540287 -1.037652 13 1 0 -3.871268 0.312913 0.162298 14 17 0 -4.340531 -2.067505 0.267429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.215656 0.000000 3 C 2.219568 1.343928 0.000000 4 H 1.063252 3.244415 3.249383 0.000000 5 H 3.217005 1.077769 2.230106 4.196514 0.000000 6 H 3.221687 2.192526 1.061198 4.209465 2.787828 7 H 2.074340 3.162787 2.139648 2.532529 4.214833 8 N 1.316774 1.396552 2.197504 2.121473 2.144073 9 N 1.328311 2.201938 1.400274 2.132804 3.271297 10 C 2.501934 2.559986 3.639187 2.832350 2.794161 11 H 2.742691 3.300160 4.231361 2.766757 3.621660 12 H 2.888907 3.158366 4.156377 3.046852 3.397535 13 H 3.326878 2.627535 3.908716 3.827103 2.424641 14 Cl 5.015534 3.214686 4.451841 5.815022 2.229451 6 7 8 9 10 6 H 0.000000 7 H 2.546682 0.000000 8 N 3.244587 3.106381 0.000000 9 N 2.161186 0.997325 2.145368 0.000000 10 C 4.654453 4.509633 1.492360 3.593257 0.000000 11 H 5.264024 4.772398 2.103485 3.952292 1.079979 12 H 5.161465 4.867369 2.103502 4.010065 1.079674 13 H 4.816537 5.187474 2.091393 4.213241 1.083155 14 Cl 4.948808 6.365241 3.725008 5.388854 3.424773 11 12 13 14 11 H 0.000000 12 H 1.778175 0.000000 13 H 1.783358 1.771418 0.000000 14 Cl 4.142125 3.942335 2.428508 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.014464 0.697051 -0.061530 2 6 0 -0.307049 -0.707718 0.081596 3 6 0 -1.431756 -1.442223 0.040632 4 1 0 -2.588587 1.589799 -0.123902 5 1 0 0.742019 -0.951149 0.123837 6 1 0 -1.579907 -2.492823 0.061469 7 1 0 -3.463796 -0.786543 -0.097166 8 7 0 -0.701844 0.630404 0.018968 9 7 0 -2.498825 -0.539711 -0.046560 10 6 0 0.231008 1.794877 0.049384 11 1 0 -0.041906 2.476942 -0.742235 12 1 0 0.153779 2.274634 1.013523 13 1 0 1.234313 1.412923 -0.094549 14 17 0 2.887196 -0.365327 -0.035783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3854014 1.0404148 0.8462539 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 338.0005980708 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.00D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000534 0.000163 0.000323 Ang= 0.07 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6351251. 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(RHF) = -720.261247348 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156327 -0.001017735 -0.001280632 2 6 -0.000725242 -0.000346043 0.000037312 3 6 -0.000191131 0.001534031 -0.000547109 4 1 0.000039839 -0.000055671 0.000051053 5 1 0.001369240 0.000716911 0.000007436 6 1 -0.000193329 -0.000119093 0.000057842 7 1 0.000130874 0.000197962 0.000060439 8 7 0.000264447 0.000313490 0.000832662 9 7 0.000018468 -0.000519688 0.000771340 10 6 -0.000325188 0.000041499 0.000410066 11 1 -0.000177994 -0.000166096 -0.000031784 12 1 -0.000155784 0.000103318 -0.000017718 13 1 0.001066292 -0.000909063 -0.000444029 14 17 -0.001276817 0.000226179 0.000093122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534031 RMS 0.000587492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001165717 RMS 0.000327883 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -4.48D-05 DEPred=-3.88D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 1.6085D+00 6.6317D-01 Trust test= 1.16D+00 RLast= 2.21D-01 DXMaxT set to 9.56D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00052 0.00376 0.01140 0.01261 0.01500 Eigenvalues --- 0.01511 0.01742 0.02617 0.04625 0.05430 Eigenvalues --- 0.07133 0.07430 0.08212 0.10971 0.11714 Eigenvalues --- 0.14856 0.16004 0.16017 0.16560 0.19327 Eigenvalues --- 0.22120 0.28002 0.33824 0.35008 0.35718 Eigenvalues --- 0.37183 0.37264 0.37301 0.38018 0.38072 Eigenvalues --- 0.38280 0.38361 0.44425 0.44750 0.56585 Eigenvalues --- 0.67787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-7.27909284D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.16578 -0.13140 -1.33627 0.30188 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02617134 RMS(Int)= 0.00105608 Iteration 2 RMS(Cart)= 0.00101162 RMS(Int)= 0.00055015 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00055015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00926 -0.00006 0.00009 -0.00003 0.00006 2.00932 R2 2.48834 -0.00019 0.00047 0.00030 0.00068 2.48902 R3 2.51014 -0.00041 0.00057 -0.00066 0.00003 2.51018 R4 2.53966 -0.00017 0.00074 -0.00044 0.00027 2.53993 R5 2.03669 -0.00044 0.00211 -0.00117 0.00121 2.03790 R6 2.63910 -0.00054 0.00050 -0.00039 -0.00007 2.63903 R7 2.00537 -0.00003 0.00004 -0.00008 -0.00004 2.00533 R8 2.64613 -0.00078 0.00240 -0.00110 0.00147 2.64761 R9 4.21305 0.00109 -0.01775 0.01024 -0.00725 4.20581 R10 1.88467 0.00018 -0.00063 0.00047 -0.00016 1.88451 R11 2.82015 -0.00019 0.00048 -0.00060 -0.00038 2.81977 R12 2.04086 -0.00012 0.00115 -0.00063 0.00052 2.04139 R13 2.04029 0.00008 -0.00043 0.00030 -0.00013 2.04016 R14 2.04687 -0.00039 0.00383 -0.00189 0.00175 2.04862 R15 4.58921 -0.00062 -0.03501 0.01176 -0.02338 4.56584 A1 2.19487 -0.00012 -0.00139 0.00085 -0.00045 2.19443 A2 2.19634 -0.00020 0.00142 -0.00074 0.00077 2.19710 A3 1.89197 0.00032 -0.00005 -0.00009 -0.00033 1.89164 A4 2.33553 0.00002 0.00046 0.00092 0.00200 2.33753 A5 1.86056 -0.00030 0.00295 -0.00215 0.00079 1.86135 A6 2.08672 0.00028 -0.00315 0.00123 -0.00259 2.08413 A7 2.28805 -0.00048 0.00506 -0.00304 0.00205 2.29010 A8 1.86229 0.00051 -0.00326 0.00232 -0.00102 1.86127 A9 2.13285 -0.00003 -0.00179 0.00072 -0.00103 2.13182 A10 2.63504 0.00007 0.00289 0.00463 0.00699 2.64203 A11 1.91032 -0.00010 -0.00132 0.00107 -0.00002 1.91030 A12 2.19551 0.00061 -0.00372 0.00242 -0.00037 2.19514 A13 2.17733 -0.00050 0.00506 -0.00349 0.00040 2.17773 A14 1.89962 -0.00043 0.00165 -0.00113 0.00057 1.90019 A15 2.19282 0.00007 0.00117 -0.00065 0.00050 2.19331 A16 2.19071 0.00036 -0.00279 0.00177 -0.00105 2.18966 A17 1.89641 0.00020 -0.00026 0.00094 0.00128 1.89769 A18 1.89675 0.00023 -0.00042 0.00055 0.00048 1.89723 A19 1.87669 -0.00029 0.00252 -0.00227 -0.00170 1.87498 A20 1.93462 -0.00007 -0.00003 0.00023 0.00009 1.93470 A21 1.93840 0.00010 -0.00578 0.00078 -0.00522 1.93318 A22 1.91943 -0.00016 0.00408 -0.00029 0.00509 1.92452 A23 2.65823 0.00117 0.01507 0.00755 0.02128 2.67951 A24 1.09196 -0.00066 0.00538 -0.00714 -0.00265 1.08931 D1 -3.13929 -0.00002 -0.00113 0.00080 -0.00043 -3.13972 D2 0.00933 0.00008 -0.00473 0.00153 -0.00326 0.00607 D3 0.00626 -0.00028 0.00439 -0.00339 0.00067 0.00693 D4 -3.12830 -0.00018 0.00078 -0.00266 -0.00216 -3.13046 D5 3.13931 0.00008 0.00358 -0.00228 0.00126 3.14057 D6 0.00631 -0.00010 0.00057 -0.00138 -0.00094 0.00537 D7 -0.00624 0.00035 -0.00194 0.00192 0.00015 -0.00609 D8 -3.13925 0.00017 -0.00495 0.00282 -0.00204 -3.14129 D9 0.02761 -0.00003 -0.00284 -0.00298 -0.00628 0.02133 D10 -3.11076 0.00017 -0.00525 -0.00221 -0.00825 -3.11900 D11 3.13834 -0.00009 0.00624 -0.00307 0.00326 -3.14158 D12 -0.00002 0.00010 0.00383 -0.00231 0.00130 0.00128 D13 2.91680 -0.00002 0.07058 0.00013 0.07129 2.98809 D14 -0.19079 0.00006 0.06046 0.00028 0.06074 -0.13006 D15 -0.00382 0.00011 -0.00519 0.00358 -0.00126 -0.00508 D16 3.13083 0.00001 -0.00166 0.00289 0.00153 3.13236 D17 3.11217 0.00005 0.00242 0.00351 0.00672 3.11889 D18 -0.03636 -0.00004 0.00594 0.00281 0.00951 -0.02685 D19 0.00381 -0.00028 -0.00132 0.00034 -0.00094 0.00287 D20 3.13683 -0.00010 0.00172 -0.00057 0.00127 3.13809 D21 -3.13491 -0.00011 -0.00348 0.00103 -0.00269 -3.13760 D22 -0.00189 0.00007 -0.00045 0.00012 -0.00049 -0.00238 D23 0.14730 0.00005 -0.04267 -0.00150 -0.04524 0.10206 D24 -0.83505 -0.00030 -0.06724 -0.00510 -0.07213 -0.90718 D25 1.27161 -0.00013 -0.06766 -0.00394 -0.07098 1.20063 D26 -2.93453 -0.00036 -0.06163 -0.00525 -0.06562 -3.00016 D27 2.31461 -0.00018 -0.07134 -0.00428 -0.07537 2.23924 D28 -1.86191 -0.00002 -0.07176 -0.00312 -0.07422 -1.93614 D29 0.21513 -0.00025 -0.06573 -0.00444 -0.06887 0.14626 D30 -0.37699 -0.00002 0.11854 -0.00165 0.11711 -0.25989 D31 -2.44970 -0.00014 0.12061 -0.00184 0.11956 -2.33014 D32 1.68545 0.00000 0.12176 -0.00247 0.11950 1.80496 D33 0.24515 0.00006 -0.07849 0.00375 -0.07530 0.16985 Item Value Threshold Converged? Maximum Force 0.001166 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.095122 0.001800 NO RMS Displacement 0.026650 0.001200 NO Predicted change in Energy=-3.650892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734129 1.406931 -0.033739 2 6 0 -1.448121 -0.690246 0.013984 3 6 0 -0.104425 -0.722008 0.016346 4 1 0 -0.715804 2.469774 -0.058386 5 1 0 -2.214492 -1.448123 0.049489 6 1 0 0.575653 -1.536320 0.038405 7 1 0 1.279790 0.909285 -0.019772 8 7 0 -1.816412 0.656361 -0.021654 9 7 0 0.328501 0.610081 -0.016285 10 6 0 -3.223061 1.153562 -0.047580 11 1 0 -3.346657 1.885809 0.736953 12 1 0 -3.417975 1.590624 -1.015328 13 1 0 -3.871939 0.300841 0.116917 14 17 0 -4.344216 -2.065456 0.240650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.215899 0.000000 3 C 2.220679 1.344073 0.000000 4 H 1.063287 3.244572 3.250667 0.000000 5 H 3.217100 1.078408 2.231754 4.196143 0.000000 6 H 3.222337 2.193649 1.061177 4.210228 2.791560 7 H 2.074540 3.162457 2.139736 2.533577 4.215706 8 N 1.317133 1.396516 2.198237 2.121592 2.142985 9 N 1.328329 2.201852 1.401053 2.133261 3.272208 10 C 2.501834 2.560045 3.639745 2.831760 2.792025 11 H 2.765609 3.280729 4.222802 2.809798 3.587410 12 H 2.863615 3.184678 4.170400 2.998395 3.437469 13 H 3.330463 2.620638 3.905189 3.833561 2.410510 14 Cl 5.016521 3.214024 4.453201 5.815763 2.225616 6 7 8 9 10 6 H 0.000000 7 H 2.545620 0.000000 8 N 3.245525 3.106517 0.000000 9 N 2.161276 0.997239 2.145420 0.000000 10 C 4.655436 4.509559 1.492160 3.593042 0.000000 11 H 5.251995 4.788554 2.104442 3.962529 1.080256 12 H 5.180463 4.850191 2.103625 3.999455 1.079607 13 H 4.812733 5.189336 2.090643 4.213914 1.084083 14 Cl 4.952373 6.367602 3.723826 5.390622 3.420840 11 12 13 14 11 H 0.000000 12 H 1.778401 0.000000 13 H 1.781149 1.775275 0.000000 14 Cl 4.105355 3.975214 2.416137 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015046 0.699135 -0.044089 2 6 0 -0.307315 -0.709362 0.055917 3 6 0 -1.433334 -1.442762 0.028739 4 1 0 -2.588386 1.593550 -0.087449 5 1 0 0.743079 -0.951948 0.083992 6 1 0 -1.584224 -2.493032 0.044928 7 1 0 -3.466542 -0.782880 -0.066607 8 7 0 -0.700986 0.629838 0.013201 9 7 0 -2.500661 -0.537187 -0.032058 10 6 0 0.233678 1.792786 0.035550 11 1 0 -0.005082 2.445635 -0.791334 12 1 0 0.121825 2.308778 0.977246 13 1 0 1.240309 1.402235 -0.061396 14 17 0 2.887214 -0.365275 -0.024946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3942217 1.0402042 0.8460053 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 338.0130515053 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.00D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000789 0.000236 0.000282 Ang= 0.10 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6351293. 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(RHF) = -720.261321130 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056126 -0.001491616 -0.001319182 2 6 -0.001154180 -0.000644149 -0.000137632 3 6 -0.000396139 0.002368965 -0.000434707 4 1 0.000117787 -0.000070009 0.000070588 5 1 0.001873826 0.000758222 -0.000127154 6 1 -0.000306782 -0.000200001 0.000126202 7 1 0.000196368 0.000320969 0.000055042 8 7 0.000911150 0.000572107 0.001005376 9 7 -0.000055393 -0.000818184 0.000698652 10 6 -0.000776717 -0.000242245 0.000876619 11 1 -0.000004901 -0.000190870 -0.000199235 12 1 -0.000265562 -0.000030529 -0.000077260 13 1 0.001233925 -0.000336518 -0.000635604 14 17 -0.001429508 0.000003856 0.000098295 ------------------------------------------------------------------- Cartesian Forces: Max 0.002368965 RMS 0.000773347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001213057 RMS 0.000408761 Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -7.38D-05 DEPred=-3.65D-05 R= 2.02D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 1.6085D+00 9.0370D-01 Trust test= 2.02D+00 RLast= 3.01D-01 DXMaxT set to 9.56D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00028 0.00325 0.01134 0.01234 0.01500 Eigenvalues --- 0.01511 0.01741 0.02650 0.04606 0.05122 Eigenvalues --- 0.07113 0.07506 0.08051 0.10977 0.11915 Eigenvalues --- 0.14730 0.15985 0.16017 0.16483 0.18997 Eigenvalues --- 0.22047 0.27697 0.33620 0.35139 0.35847 Eigenvalues --- 0.37228 0.37263 0.37294 0.38017 0.38079 Eigenvalues --- 0.38279 0.38370 0.44445 0.46025 0.56454 Eigenvalues --- 0.72575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.41766174D-04. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.62833 -2.00000 0.37167 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05348580 RMS(Int)= 0.00596346 Iteration 2 RMS(Cart)= 0.00451557 RMS(Int)= 0.00187867 Iteration 3 RMS(Cart)= 0.00003974 RMS(Int)= 0.00187826 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00187826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00932 -0.00007 0.00007 -0.00003 0.00003 2.00935 R2 2.48902 -0.00041 0.00073 -0.00050 -0.00003 2.48899 R3 2.51018 -0.00066 0.00001 -0.00009 0.00029 2.51046 R4 2.53993 -0.00039 0.00027 -0.00037 -0.00016 2.53977 R5 2.03790 -0.00074 0.00131 -0.00168 0.00034 2.03824 R6 2.63903 -0.00066 -0.00027 -0.00033 -0.00124 2.63780 R7 2.00533 -0.00004 -0.00005 0.00001 -0.00004 2.00530 R8 2.64761 -0.00119 0.00160 -0.00101 0.00109 2.64870 R9 4.20581 0.00121 -0.00487 0.01349 0.00949 4.21529 R10 1.88451 0.00028 -0.00017 0.00038 0.00021 1.88472 R11 2.81977 0.00000 -0.00073 0.00088 -0.00061 2.81916 R12 2.04139 -0.00027 0.00062 -0.00025 0.00037 2.04175 R13 2.04016 0.00010 -0.00012 -0.00019 -0.00031 2.03985 R14 2.04862 -0.00076 0.00202 0.00011 0.00152 2.05013 R15 4.56584 -0.00040 -0.03002 -0.02239 -0.05273 4.51311 A1 2.19443 -0.00009 -0.00055 -0.00006 -0.00034 2.19409 A2 2.19710 -0.00033 0.00095 -0.00049 0.00074 2.19784 A3 1.89164 0.00042 -0.00040 0.00055 -0.00040 1.89124 A4 2.33753 -0.00002 0.00288 0.00005 0.00470 2.34222 A5 1.86135 -0.00052 0.00092 0.00008 0.00101 1.86236 A6 2.08413 0.00054 -0.00353 0.00000 -0.00553 2.07860 A7 2.29010 -0.00076 0.00228 -0.00078 0.00163 2.29173 A8 1.86127 0.00079 -0.00118 0.00035 -0.00108 1.86019 A9 2.13182 -0.00003 -0.00110 0.00043 -0.00055 2.13127 A10 2.64203 -0.00008 0.01024 -0.00004 0.00734 2.64937 A11 1.91030 -0.00009 0.00001 -0.00050 0.00018 1.91049 A12 2.19514 0.00078 0.00053 0.00227 0.00549 2.20064 A13 2.17773 -0.00068 -0.00053 -0.00176 -0.00567 2.17206 A14 1.90019 -0.00059 0.00065 -0.00047 0.00030 1.90049 A15 2.19331 0.00006 0.00052 -0.00007 0.00039 2.19370 A16 2.18966 0.00053 -0.00115 0.00054 -0.00067 2.18899 A17 1.89769 0.00008 0.00228 -0.00057 0.00326 1.90095 A18 1.89723 0.00027 0.00103 0.00019 0.00221 1.89944 A19 1.87498 -0.00022 -0.00340 0.00095 -0.00779 1.86719 A20 1.93470 -0.00004 0.00014 0.00070 0.00052 1.93522 A21 1.93318 0.00020 -0.00711 -0.00069 -0.00926 1.92392 A22 1.92452 -0.00028 0.00704 -0.00057 0.01087 1.93539 A23 2.67951 0.00113 0.03044 0.01555 0.04032 2.71983 A24 1.08931 -0.00065 -0.00570 -0.00212 -0.01015 1.07916 D1 -3.13972 -0.00004 -0.00084 -0.00044 -0.00168 -3.14141 D2 0.00607 0.00008 -0.00405 -0.00315 -0.00739 -0.00132 D3 0.00693 -0.00036 -0.00041 -0.00098 -0.00260 0.00433 D4 -3.13046 -0.00023 -0.00362 -0.00369 -0.00830 -3.13876 D5 3.14057 0.00004 0.00171 0.00023 0.00180 -3.14081 D6 0.00537 -0.00011 -0.00172 -0.00130 -0.00348 0.00189 D7 -0.00609 0.00035 0.00128 0.00077 0.00271 -0.00338 D8 -3.14129 0.00020 -0.00215 -0.00075 -0.00257 3.13932 D9 0.02133 -0.00006 -0.00955 -0.00793 -0.01921 0.00212 D10 -3.11900 0.00008 -0.01220 -0.00815 -0.02331 3.14087 D11 -3.14158 -0.00015 0.00404 -0.00011 0.00430 -3.13727 D12 0.00128 -0.00001 0.00138 -0.00032 0.00020 0.00148 D13 2.98809 -0.00004 0.10001 0.06226 0.16431 -3.13078 D14 -0.13006 0.00007 0.08500 0.05365 0.13846 0.00840 D15 -0.00508 0.00023 -0.00065 0.00082 0.00146 -0.00362 D16 3.13236 0.00010 0.00253 0.00350 0.00708 3.13944 D17 3.11889 0.00015 0.01069 0.00728 0.02088 3.13978 D18 -0.02685 0.00002 0.01388 0.00997 0.02651 -0.00034 D19 0.00287 -0.00021 -0.00167 -0.00026 -0.00178 0.00109 D20 3.13809 -0.00006 0.00176 0.00126 0.00349 3.14158 D21 -3.13760 -0.00009 -0.00404 -0.00045 -0.00542 3.14017 D22 -0.00238 0.00006 -0.00061 0.00107 -0.00015 -0.00253 D23 0.10206 0.00000 -0.06479 -0.04522 -0.11381 -0.01176 D24 -0.90718 -0.00020 -0.09993 -0.04906 -0.14807 -1.05524 D25 1.20063 -0.00004 -0.09779 -0.04843 -0.14415 1.05648 D26 -3.00016 -0.00035 -0.09076 -0.04846 -0.13441 -3.13457 D27 2.23924 -0.00005 -0.10362 -0.05217 -0.15461 2.08463 D28 -1.93614 0.00011 -0.10149 -0.05154 -0.15070 -2.08684 D29 0.14626 -0.00021 -0.09445 -0.05157 -0.14096 0.00531 D30 -0.25989 0.00000 0.15668 0.07628 0.23345 -0.02643 D31 -2.33014 -0.00007 0.16002 0.07679 0.23929 -2.09085 D32 1.80496 0.00004 0.15984 0.07676 0.23752 2.04248 D33 0.16985 0.00005 -0.09899 -0.04338 -0.14393 0.02592 Item Value Threshold Converged? Maximum Force 0.001213 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.175130 0.001800 NO RMS Displacement 0.056419 0.001200 NO Predicted change in Energy=-8.668959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731236 1.407272 -0.074264 2 6 0 -1.446268 -0.685226 0.061980 3 6 0 -0.102805 -0.719996 0.047945 4 1 0 -0.712929 2.468369 -0.140241 5 1 0 -2.217399 -1.437338 0.117078 6 1 0 0.577277 -1.533609 0.087649 7 1 0 1.282506 0.906923 -0.069035 8 7 0 -1.813716 0.659000 -0.018451 9 7 0 0.330841 0.610009 -0.039276 10 6 0 -3.222614 1.149210 -0.035029 11 1 0 -3.379422 1.793334 0.818133 12 1 0 -3.394840 1.683299 -0.957136 13 1 0 -3.862785 0.275869 0.031534 14 17 0 -4.359896 -2.055999 0.169113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.215487 0.000000 3 C 2.221515 1.343986 0.000000 4 H 1.063304 3.244047 3.251667 0.000000 5 H 3.215136 1.078588 2.234025 4.193350 0.000000 6 H 3.222919 2.194345 1.061157 4.210985 2.796489 7 H 2.074977 3.162010 2.140009 2.534747 4.216578 8 N 1.317114 1.395862 2.198467 2.121410 2.139150 9 N 1.328480 2.201364 1.401631 2.133812 3.272553 10 C 2.505016 2.555381 3.637860 2.837212 2.779177 11 H 2.821047 3.232972 4.200743 2.912788 3.504143 12 H 2.819653 3.231940 4.198036 2.911409 3.504094 13 H 3.331347 2.600805 3.889662 3.841635 2.376908 14 Cl 5.022017 3.221758 4.463453 5.819448 2.230637 6 7 8 9 10 6 H 0.000000 7 H 2.545210 0.000000 8 N 3.245865 3.106543 0.000000 9 N 2.161467 0.997351 2.145218 0.000000 10 C 4.653144 4.511758 1.491836 3.594134 0.000000 11 H 5.220884 4.827666 2.106662 3.987664 1.080450 12 H 5.217067 4.823800 2.104821 3.984359 1.079441 13 H 4.794947 5.184820 2.085180 4.207513 1.084885 14 Cl 4.965401 6.377485 3.726853 5.399448 3.407117 11 12 13 14 11 H 0.000000 12 H 1.778743 0.000000 13 H 1.776255 1.782498 0.000000 14 Cl 4.024913 4.022700 2.388232 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.016365 0.705459 -0.000527 2 6 0 -0.313106 -0.711326 -0.003470 3 6 0 -1.442061 -1.440539 -0.000680 4 1 0 -2.586156 1.603206 0.001270 5 1 0 0.738084 -0.952880 -0.005549 6 1 0 -1.597938 -2.490182 0.001930 7 1 0 -3.474548 -0.770756 0.004421 8 7 0 -0.701447 0.629424 -0.000467 9 7 0 -2.506910 -0.529134 0.002020 10 6 0 0.245399 1.782271 0.000531 11 1 0 0.078380 2.373474 -0.888263 12 1 0 0.078043 2.369794 0.890476 13 1 0 1.248301 1.368621 -0.006993 14 17 0 2.890067 -0.365794 0.000983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4252594 1.0371033 0.8446740 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 338.0242233360 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 4.98D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001651 0.000444 0.001201 Ang= 0.24 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6351263. 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(RHF) = -720.261417156 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090119 -0.001476809 -0.000721919 2 6 -0.001720525 -0.000972676 -0.000270688 3 6 -0.000360467 0.002790041 -0.000307813 4 1 0.000209961 -0.000076972 0.000072304 5 1 0.002442961 0.000241398 -0.000135889 6 1 -0.000361093 -0.000237484 0.000164420 7 1 0.000079163 0.000348564 0.000011632 8 7 0.001454354 0.000928984 0.000753266 9 7 -0.000009525 -0.001020106 0.000420690 10 6 -0.000933704 -0.000562229 0.001409227 11 1 0.000428866 -0.000029816 -0.000329526 12 1 -0.000367796 -0.000306440 -0.000233533 13 1 0.000489105 0.000745031 -0.000931969 14 17 -0.001261181 -0.000371486 0.000099800 ------------------------------------------------------------------- Cartesian Forces: Max 0.002790041 RMS 0.000887160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001398175 RMS 0.000418685 Search for a local minimum. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -9.60D-05 DEPred=-8.67D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.19D-01 DXNew= 1.6085D+00 1.8558D+00 Trust test= 1.11D+00 RLast= 6.19D-01 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00045 0.00326 0.01128 0.01218 0.01500 Eigenvalues --- 0.01511 0.01739 0.02647 0.04581 0.04929 Eigenvalues --- 0.06953 0.07472 0.07918 0.10942 0.12250 Eigenvalues --- 0.15748 0.15979 0.16017 0.16364 0.18748 Eigenvalues --- 0.21741 0.27416 0.33216 0.35202 0.35778 Eigenvalues --- 0.37257 0.37268 0.37313 0.38019 0.38083 Eigenvalues --- 0.38299 0.38375 0.44066 0.44914 0.54613 Eigenvalues --- 0.67708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.08098105D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.20197 2.30153 -2.00000 0.49650 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01481944 RMS(Int)= 0.00089504 Iteration 2 RMS(Cart)= 0.00023441 RMS(Int)= 0.00084775 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00084775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00935 -0.00008 0.00002 -0.00008 -0.00006 2.00929 R2 2.48899 -0.00047 0.00055 -0.00092 -0.00048 2.48851 R3 2.51046 -0.00074 -0.00024 0.00015 0.00005 2.51052 R4 2.53977 -0.00042 0.00030 -0.00057 -0.00029 2.53948 R5 2.03824 -0.00095 0.00067 -0.00307 -0.00211 2.03613 R6 2.63780 -0.00031 0.00067 -0.00077 -0.00037 2.63743 R7 2.00530 -0.00004 -0.00001 0.00001 0.00000 2.00530 R8 2.64870 -0.00140 0.00028 -0.00164 -0.00116 2.64754 R9 4.21529 0.00118 -0.00922 0.02711 0.01827 4.23357 R10 1.88472 0.00018 -0.00029 0.00056 0.00027 1.88499 R11 2.81916 0.00033 -0.00023 0.00102 0.00047 2.81963 R12 2.04175 -0.00034 0.00018 -0.00052 -0.00034 2.04141 R13 2.03985 0.00011 0.00018 -0.00023 -0.00006 2.03979 R14 2.05013 -0.00074 0.00031 -0.00031 -0.00027 2.04986 R15 4.51311 0.00021 0.01768 -0.03558 -0.01803 4.49507 A1 2.19409 0.00000 -0.00017 0.00028 0.00023 2.19432 A2 2.19784 -0.00042 0.00016 -0.00082 -0.00055 2.19729 A3 1.89124 0.00042 0.00000 0.00055 0.00033 1.89157 A4 2.34222 -0.00015 -0.00125 0.00100 0.00043 2.34265 A5 1.86236 -0.00074 -0.00011 -0.00024 -0.00034 1.86202 A6 2.07860 0.00089 0.00144 -0.00078 -0.00012 2.07848 A7 2.29173 -0.00092 0.00036 -0.00180 -0.00139 2.29034 A8 1.86019 0.00095 -0.00002 0.00081 0.00068 1.86087 A9 2.13127 -0.00004 -0.00034 0.00099 0.00070 2.13197 A10 2.64937 -0.00067 0.00313 -0.00610 -0.00429 2.64508 A11 1.91049 -0.00008 -0.00012 -0.00027 -0.00012 1.91036 A12 2.20064 0.00061 -0.00342 0.00553 0.00317 2.20381 A13 2.17206 -0.00053 0.00355 -0.00526 -0.00305 2.16901 A14 1.90049 -0.00055 0.00024 -0.00083 -0.00054 1.89995 A15 2.19370 -0.00001 0.00006 -0.00036 -0.00033 2.19337 A16 2.18899 0.00057 -0.00029 0.00120 0.00088 2.18986 A17 1.90095 -0.00032 -0.00041 -0.00055 -0.00039 1.90056 A18 1.89944 0.00019 -0.00071 0.00055 0.00024 1.89968 A19 1.86719 0.00017 0.00282 -0.00062 0.00011 1.86730 A20 1.93522 0.00010 -0.00029 0.00085 0.00044 1.93566 A21 1.92392 0.00036 0.00139 -0.00079 -0.00024 1.92368 A22 1.93539 -0.00050 -0.00268 0.00051 -0.00018 1.93521 A23 2.71983 0.00018 -0.00581 0.01688 0.00861 2.72844 A24 1.07916 -0.00003 0.00226 -0.00352 -0.00208 1.07707 D1 -3.14141 -0.00005 0.00052 -0.00076 -0.00044 3.14134 D2 -0.00132 0.00006 0.00268 -0.00383 -0.00125 -0.00257 D3 0.00433 -0.00029 0.00107 -0.00274 -0.00226 0.00208 D4 -3.13876 -0.00018 0.00324 -0.00582 -0.00307 3.14135 D5 -3.14081 -0.00002 0.00000 0.00032 0.00025 -3.14056 D6 0.00189 -0.00009 0.00111 -0.00254 -0.00165 0.00024 D7 -0.00338 0.00023 -0.00056 0.00232 0.00208 -0.00130 D8 3.13932 0.00016 0.00055 -0.00054 0.00018 3.13950 D9 0.00212 -0.00008 0.00679 -0.01326 -0.00730 -0.00518 D10 3.14087 -0.00004 0.00784 -0.01342 -0.00701 3.13386 D11 -3.13727 -0.00014 -0.00024 -0.00050 -0.00056 -3.13783 D12 0.00148 -0.00010 0.00081 -0.00066 -0.00027 0.00121 D13 -3.13078 -0.00003 -0.04541 0.09445 0.05007 -3.08071 D14 0.00840 0.00004 -0.03774 0.08046 0.04268 0.05108 D15 -0.00362 0.00025 -0.00119 0.00211 0.00156 -0.00206 D16 3.13944 0.00014 -0.00330 0.00512 0.00235 -3.14139 D17 3.13978 0.00020 -0.00690 0.01258 0.00709 -3.13632 D18 -0.00034 0.00009 -0.00900 0.01558 0.00788 0.00754 D19 0.00109 -0.00007 -0.00019 -0.00098 -0.00109 0.00000 D20 3.14158 -0.00001 -0.00129 0.00186 0.00080 -3.14080 D21 3.14017 -0.00004 0.00074 -0.00113 -0.00084 3.13933 D22 -0.00253 0.00003 -0.00036 0.00171 0.00106 -0.00147 D23 -0.01176 -0.00007 0.03467 -0.07163 -0.03872 -0.05048 D24 -1.05524 0.00012 0.03312 -0.06840 -0.03478 -1.09003 D25 1.05648 0.00016 0.03208 -0.06736 -0.03434 1.02214 D26 -3.13457 -0.00023 0.03011 -0.06681 -0.03435 3.11426 D27 2.08463 0.00024 0.03559 -0.07191 -0.03571 2.04892 D28 -2.08684 0.00029 0.03455 -0.07087 -0.03527 -2.12210 D29 0.00531 -0.00011 0.03258 -0.07032 -0.03528 -0.02998 D30 -0.02643 0.00004 -0.05567 0.10650 0.05099 0.02456 D31 -2.09085 0.00012 -0.05751 0.10795 0.05152 -2.03933 D32 2.04248 0.00009 -0.05630 0.10707 0.05125 2.09373 D33 0.02592 0.00003 0.03321 -0.05882 -0.02643 -0.00051 Item Value Threshold Converged? Maximum Force 0.001398 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.048462 0.001800 NO RMS Displacement 0.014941 0.001200 NO Predicted change in Energy=-1.852358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730078 1.407016 -0.085922 2 6 0 -1.444924 -0.683279 0.075342 3 6 0 -0.101672 -0.718044 0.056531 4 1 0 -0.711445 2.467313 -0.163161 5 1 0 -2.215344 -1.434140 0.135429 6 1 0 0.577546 -1.532071 0.102103 7 1 0 1.283738 0.907066 -0.082650 8 7 0 -1.812351 0.659999 -0.016802 9 7 0 0.332170 0.610186 -0.045617 10 6 0 -3.222884 1.146360 -0.029618 11 1 0 -3.385867 1.769702 0.837482 12 1 0 -3.392151 1.701021 -0.940018 13 1 0 -3.860709 0.270012 0.013432 14 17 0 -4.369317 -2.050026 0.143468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.215027 0.000000 3 C 2.220600 1.343833 0.000000 4 H 1.063269 3.243625 3.250628 0.000000 5 H 3.213592 1.077473 2.233075 4.191920 0.000000 6 H 3.222339 2.193524 1.061157 4.210337 2.794804 7 H 2.074950 3.162239 2.140027 2.534089 4.215730 8 N 1.316863 1.395668 2.197908 2.121273 2.137988 9 N 1.328508 2.201306 1.401017 2.133511 3.271372 10 C 2.507028 2.553377 3.636672 2.840788 2.775131 11 H 2.835036 3.219508 4.193411 2.939469 3.482471 12 H 2.811147 3.241532 4.203835 2.894286 3.517199 13 H 3.332192 2.597810 3.886962 3.844110 2.371971 14 Cl 5.024721 3.228732 4.471523 5.820687 2.240308 6 7 8 9 10 6 H 0.000000 7 H 2.546023 0.000000 8 N 3.245137 3.106630 0.000000 9 N 2.161319 0.997492 2.145293 0.000000 10 C 4.651302 4.513282 1.492084 3.595295 0.000000 11 H 5.210674 4.836941 2.106465 3.993512 1.080269 12 H 5.224690 4.819687 2.105189 3.982516 1.079411 13 H 4.790979 5.184632 2.085372 4.207071 1.084740 14 Cl 4.974076 6.383773 3.729342 5.405225 3.400169 11 12 13 14 11 H 0.000000 12 H 1.778837 0.000000 13 H 1.775839 1.782245 0.000000 14 Cl 4.004891 4.024816 2.378690 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015941 0.708743 0.013576 2 6 0 -0.317541 -0.712717 -0.021540 3 6 0 -1.448739 -1.438071 -0.009640 4 1 0 -2.583184 1.607929 0.029112 5 1 0 0.731796 -0.957078 -0.032909 6 1 0 -1.606715 -2.487399 -0.012455 7 1 0 -3.479031 -0.762525 0.025951 8 7 0 -0.701629 0.628958 -0.004968 9 7 0 -2.510502 -0.524278 0.012486 10 6 0 0.252330 1.776233 -0.011023 11 1 0 0.100152 2.352963 -0.911692 12 1 0 0.077593 2.379571 0.866803 13 1 0 1.252609 1.356760 0.001011 14 17 0 2.892414 -0.366359 0.009018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4406963 1.0347959 0.8437540 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.9987517552 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 4.98D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000402 0.000077 0.000761 Ang= 0.10 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6351263. 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(RHF) = -720.261441473 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221515 -0.000916755 -0.000297403 2 6 -0.001321775 -0.000481878 -0.000272191 3 6 -0.000138395 0.002010443 -0.000109896 4 1 0.000165606 -0.000050321 0.000045811 5 1 0.001937956 -0.000281280 -0.000092831 6 1 -0.000266055 -0.000189736 0.000105279 7 1 -0.000042128 0.000226716 -0.000004459 8 7 0.001048876 0.000503845 0.000462988 9 7 -0.000017744 -0.000828458 0.000182771 10 6 -0.000654681 -0.000097200 0.001095097 11 1 0.000356452 0.000060651 -0.000254590 12 1 -0.000280018 -0.000195449 -0.000245890 13 1 0.000409122 0.000683479 -0.000728749 14 17 -0.000975701 -0.000444057 0.000114062 ------------------------------------------------------------------- Cartesian Forces: Max 0.002010443 RMS 0.000650588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001065852 RMS 0.000309718 Search for a local minimum. Step number 17 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -2.43D-05 DEPred=-1.85D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 2.7052D+00 4.5278D-01 Trust test= 1.31D+00 RLast= 1.51D-01 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00064 0.00335 0.01130 0.01219 0.01499 Eigenvalues --- 0.01511 0.01735 0.02680 0.03748 0.04698 Eigenvalues --- 0.06402 0.07319 0.07811 0.10943 0.12019 Eigenvalues --- 0.14971 0.15958 0.16018 0.16100 0.17985 Eigenvalues --- 0.22777 0.26289 0.32383 0.35127 0.35630 Eigenvalues --- 0.36954 0.37275 0.37296 0.38009 0.38041 Eigenvalues --- 0.38271 0.38359 0.42359 0.44583 0.52269 Eigenvalues --- 0.63963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.89352772D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.27824 -1.66736 -0.66994 0.80181 0.25725 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03642405 RMS(Int)= 0.00341949 Iteration 2 RMS(Cart)= 0.00143403 RMS(Int)= 0.00270899 Iteration 3 RMS(Cart)= 0.00001509 RMS(Int)= 0.00270896 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00270896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00929 -0.00005 -0.00019 0.00001 -0.00019 2.00910 R2 2.48851 -0.00043 -0.00157 0.00006 -0.00108 2.48743 R3 2.51052 -0.00050 -0.00011 0.00038 -0.00032 2.51020 R4 2.53948 -0.00028 -0.00072 0.00055 -0.00007 2.53940 R5 2.03613 -0.00055 -0.00456 0.00054 -0.00520 2.03093 R6 2.63743 -0.00006 -0.00003 0.00059 0.00147 2.63890 R7 2.00530 -0.00002 0.00007 0.00004 0.00011 2.00540 R8 2.64754 -0.00107 -0.00402 -0.00017 -0.00500 2.64254 R9 4.23357 0.00086 0.03213 0.00439 0.03516 4.26873 R10 1.88499 0.00003 0.00049 -0.00039 0.00010 1.88509 R11 2.81963 0.00024 0.00115 -0.00044 0.00190 2.82153 R12 2.04141 -0.00022 -0.00130 0.00030 -0.00100 2.04041 R13 2.03979 0.00015 0.00024 0.00040 0.00064 2.04043 R14 2.04986 -0.00041 -0.00337 0.00114 -0.00128 2.04858 R15 4.49507 0.00045 0.02780 0.00064 0.02906 4.52413 A1 2.19432 0.00004 0.00102 -0.00003 0.00054 2.19487 A2 2.19729 -0.00030 -0.00202 0.00009 -0.00236 2.19493 A3 1.89157 0.00026 0.00101 -0.00007 0.00182 1.89339 A4 2.34265 -0.00023 -0.00366 -0.00143 -0.00793 2.33473 A5 1.86202 -0.00056 -0.00192 0.00022 -0.00169 1.86033 A6 2.07848 0.00079 0.00522 0.00121 0.00963 2.08811 A7 2.29034 -0.00066 -0.00532 0.00016 -0.00535 2.28498 A8 1.86087 0.00065 0.00271 -0.00038 0.00272 1.86359 A9 2.13197 0.00001 0.00261 0.00022 0.00263 2.13461 A10 2.64508 -0.00086 -0.01654 -0.00353 -0.01590 2.62917 A11 1.91036 -0.00005 -0.00018 -0.00021 -0.00147 1.90889 A12 2.20381 0.00017 0.00309 -0.00200 -0.00326 2.20056 A13 2.16901 -0.00012 -0.00294 0.00221 0.00472 2.17373 A14 1.89995 -0.00031 -0.00161 0.00043 -0.00139 1.89857 A15 2.19337 -0.00006 -0.00130 -0.00013 -0.00132 2.19205 A16 2.18986 0.00037 0.00289 -0.00030 0.00270 2.19257 A17 1.90056 -0.00021 -0.00297 0.00106 -0.00455 1.89601 A18 1.89968 0.00018 -0.00088 0.00051 -0.00191 1.89777 A19 1.86730 -0.00008 0.00455 -0.00235 0.01098 1.87828 A20 1.93566 0.00004 0.00027 -0.00029 0.00052 1.93618 A21 1.92368 0.00037 0.00979 -0.00003 0.01120 1.93488 A22 1.93521 -0.00031 -0.01070 0.00105 -0.01595 1.91926 A23 2.72844 0.00009 -0.03013 0.00183 -0.02080 2.70765 A24 1.07707 0.00017 0.00313 0.00066 0.00795 1.08502 D1 3.14134 -0.00003 0.00047 -0.00027 0.00075 -3.14110 D2 -0.00257 0.00004 0.00560 0.00089 0.00676 0.00419 D3 0.00208 -0.00016 -0.00362 0.00078 -0.00124 0.00084 D4 3.14135 -0.00009 0.00151 0.00194 0.00477 -3.13706 D5 -3.14056 -0.00003 -0.00196 0.00084 -0.00094 -3.14150 D6 0.00024 -0.00004 0.00010 0.00014 0.00087 0.00111 D7 -0.00130 0.00010 0.00215 -0.00021 0.00105 -0.00025 D8 3.13950 0.00008 0.00421 -0.00091 0.00285 -3.14083 D9 -0.00518 -0.00003 0.00526 0.00155 0.00916 0.00398 D10 3.13386 -0.00003 0.00969 0.00085 0.01451 -3.13482 D11 -3.13783 -0.00009 -0.00673 0.00158 -0.00564 3.13971 D12 0.00121 -0.00009 -0.00230 0.00088 -0.00029 0.00092 D13 -3.08071 -0.00006 -0.08656 0.00036 -0.08896 3.11352 D14 0.05108 0.00000 -0.07327 0.00032 -0.07270 -0.02162 D15 -0.00206 0.00016 0.00372 -0.00105 0.00095 -0.00111 D16 -3.14139 0.00009 -0.00135 -0.00218 -0.00494 3.13686 D17 -3.13632 0.00011 -0.00635 -0.00101 -0.01125 3.13562 D18 0.00754 0.00004 -0.01142 -0.00214 -0.01713 -0.00960 D19 0.00000 0.00000 0.00019 -0.00044 -0.00045 -0.00045 D20 -3.14080 0.00001 -0.00188 0.00025 -0.00226 3.14013 D21 3.13933 0.00000 0.00413 -0.00106 0.00432 -3.13954 D22 -0.00147 0.00001 0.00206 -0.00037 0.00251 0.00104 D23 -0.05048 -0.00002 0.04886 0.00093 0.05527 0.00479 D24 -1.09003 0.00012 0.10166 -0.00046 0.10009 -0.98994 D25 1.02214 0.00016 0.09968 0.00013 0.09684 1.11897 D26 3.11426 -0.00016 0.08903 0.00033 0.08301 -3.08591 D27 2.04892 0.00021 0.10756 0.00087 0.10696 2.15588 D28 -2.12210 0.00024 0.10558 0.00146 0.10371 -2.01839 D29 -0.02998 -0.00008 0.09493 0.00166 0.08989 0.05991 D30 0.02456 0.00003 -0.17322 0.00058 -0.17368 -0.14912 D31 -2.03933 0.00013 -0.17788 0.00070 -0.18098 -2.22030 D32 2.09373 0.00003 -0.17752 0.00037 -0.17834 1.91539 D33 -0.00051 0.00002 0.11831 -0.00145 0.11884 0.11833 Item Value Threshold Converged? Maximum Force 0.001066 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.125503 0.001800 NO RMS Displacement 0.036660 0.001200 NO Predicted change in Energy=-1.791976D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731710 1.406100 -0.061251 2 6 0 -1.443207 -0.687746 0.046644 3 6 0 -0.099768 -0.716881 0.036362 4 1 0 -0.712869 2.467847 -0.112921 5 1 0 -2.202940 -1.446350 0.095163 6 1 0 0.578098 -1.532598 0.072115 7 1 0 1.282910 0.912771 -0.053202 8 7 0 -1.813321 0.657283 -0.016341 9 7 0 0.332237 0.611353 -0.031556 10 6 0 -3.223549 1.147440 -0.034003 11 1 0 -3.360256 1.834610 0.787548 12 1 0 -3.409548 1.634607 -0.979482 13 1 0 -3.871964 0.285169 0.071988 14 17 0 -4.377399 -2.052491 0.178935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.214059 0.000000 3 C 2.217189 1.343795 0.000000 4 H 1.063171 3.242934 3.246640 0.000000 5 H 3.213324 1.074723 2.226862 4.193394 0.000000 6 H 3.220144 2.190912 1.061213 4.207659 2.782470 7 H 2.074158 3.162805 2.139062 2.530803 4.211724 8 N 1.316292 1.396444 2.197128 2.120958 2.142314 9 N 1.328340 2.201358 1.398373 2.132003 3.267617 10 C 2.505375 2.558130 3.638496 2.837818 2.790354 11 H 2.795234 3.253658 4.207751 2.867140 3.547320 12 H 2.840102 3.211348 4.185222 2.952506 3.478946 13 H 3.336980 2.616499 3.903183 3.844237 2.405065 14 Cl 5.030963 3.238752 4.483560 5.826441 2.258915 6 7 8 9 10 6 H 0.000000 7 H 2.547999 0.000000 8 N 3.243808 3.106972 0.000000 9 N 2.160491 0.997547 2.146103 0.000000 10 C 4.652567 4.512605 1.493087 3.595971 0.000000 11 H 5.230733 4.807872 2.103650 3.975147 1.079739 12 H 5.199843 4.837169 2.104934 3.993316 1.079750 13 H 4.807008 5.194448 2.093868 4.218107 1.084061 14 Cl 4.983839 6.394198 3.735707 5.414891 3.408265 11 12 13 14 11 H 0.000000 12 H 1.778996 0.000000 13 H 1.781752 1.772118 0.000000 14 Cl 4.063809 3.984138 2.394066 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015677 0.708120 -0.010014 2 6 0 -0.320469 -0.715907 0.011780 3 6 0 -1.454515 -1.436811 0.007282 4 1 0 -2.582784 1.607355 -0.019916 5 1 0 0.723281 -0.972017 0.016407 6 1 0 -1.610957 -2.486425 0.010355 7 1 0 -3.482888 -0.757966 -0.014246 8 7 0 -0.701915 0.627392 0.001590 9 7 0 -2.513321 -0.523476 -0.006830 10 6 0 0.249768 1.777855 0.008204 11 1 0 0.044556 2.400274 -0.849885 12 1 0 0.118785 2.330998 0.926210 13 1 0 1.254252 1.373028 -0.039921 14 17 0 2.899280 -0.366012 -0.005638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4381235 1.0309907 0.8410962 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.7612118302 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.01D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001231 -0.000340 -0.000025 Ang= -0.15 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6351248. 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(RHF) = -720.261453904 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056480 0.000430329 -0.000191068 2 6 0.000219597 0.000805834 -0.000012409 3 6 -0.000108530 -0.000357949 0.000166706 4 1 -0.000032891 0.000045815 0.000005451 5 1 -0.000285784 -0.000510889 -0.000111196 6 1 -0.000009315 -0.000016934 -0.000028901 7 1 -0.000040775 -0.000013290 0.000013937 8 7 -0.000215502 -0.001167738 0.000070789 9 7 -0.000073100 0.000222845 -0.000027883 10 6 -0.000421166 0.000822662 -0.000284054 11 1 -0.000382979 -0.000056205 -0.000003237 12 1 0.000186858 0.000399269 0.000003254 13 1 0.001585151 -0.000677911 0.000308288 14 17 -0.000365085 0.000074161 0.000090325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585151 RMS 0.000420202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001349365 RMS 0.000267256 Search for a local minimum. Step number 18 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 DE= -1.24D-05 DEPred=-1.79D-05 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 2.7052D+00 1.2946D+00 Trust test= 6.94D-01 RLast= 4.32D-01 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00048 0.00327 0.01131 0.01218 0.01499 Eigenvalues --- 0.01511 0.01735 0.02422 0.02915 0.04700 Eigenvalues --- 0.06217 0.07263 0.07721 0.11011 0.12030 Eigenvalues --- 0.14358 0.16017 0.16031 0.16318 0.18175 Eigenvalues --- 0.23689 0.26377 0.33032 0.35492 0.35802 Eigenvalues --- 0.37122 0.37271 0.37751 0.38019 0.38148 Eigenvalues --- 0.38294 0.38538 0.44317 0.45023 0.52719 Eigenvalues --- 0.63596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.20503666D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50762 0.34706 0.54233 -2.00000 1.60299 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00336985 RMS(Int)= 0.00209754 Iteration 2 RMS(Cart)= 0.00003186 RMS(Int)= 0.00209732 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00209732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00910 0.00004 0.00001 -0.00002 -0.00001 2.00910 R2 2.48743 0.00002 -0.00050 0.00014 -0.00004 2.48739 R3 2.51020 -0.00004 0.00021 0.00025 0.00005 2.51024 R4 2.53940 -0.00009 -0.00043 0.00036 -0.00001 2.53940 R5 2.03093 0.00057 0.00106 -0.00063 -0.00056 2.03037 R6 2.63890 -0.00024 -0.00105 0.00025 -0.00021 2.63869 R7 2.00540 0.00001 0.00000 0.00002 0.00001 2.00542 R8 2.64254 0.00032 0.00070 -0.00071 -0.00060 2.64195 R9 4.26873 -0.00001 -0.00459 0.01559 0.00989 4.27862 R10 1.88509 -0.00004 0.00025 -0.00025 0.00000 1.88509 R11 2.82153 -0.00035 -0.00064 -0.00023 0.00005 2.82158 R12 2.04041 0.00001 -0.00015 0.00001 -0.00014 2.04027 R13 2.04043 0.00015 -0.00023 0.00036 0.00013 2.04056 R14 2.04858 -0.00024 -0.00154 0.00057 -0.00014 2.04844 R15 4.52413 -0.00003 0.00485 -0.00736 -0.00194 4.52219 A1 2.19487 0.00008 0.00028 0.00027 0.00023 2.19509 A2 2.19493 0.00015 0.00031 -0.00020 -0.00022 2.19471 A3 1.89339 -0.00022 -0.00058 -0.00007 -0.00001 1.89339 A4 2.33473 -0.00007 0.00250 -0.00124 -0.00072 2.33401 A5 1.86033 -0.00003 0.00002 -0.00042 -0.00034 1.85999 A6 2.08811 0.00011 -0.00277 0.00168 0.00107 2.08918 A7 2.28498 0.00002 0.00019 -0.00105 -0.00099 2.28400 A8 1.86359 -0.00007 -0.00024 0.00041 0.00044 1.86403 A9 2.13461 0.00005 0.00004 0.00064 0.00055 2.13516 A10 2.62917 -0.00024 0.00016 -0.00511 -0.00210 2.62707 A11 1.90889 0.00028 0.00085 0.00008 0.00012 1.90901 A12 2.20056 -0.00049 0.00391 -0.00056 0.00018 2.20073 A13 2.17373 0.00021 -0.00478 0.00047 -0.00030 2.17343 A14 1.89857 0.00005 -0.00004 -0.00001 -0.00021 1.89836 A15 2.19205 -0.00003 0.00006 -0.00040 -0.00026 2.19179 A16 2.19257 -0.00003 -0.00004 0.00041 0.00046 2.19303 A17 1.89601 0.00057 0.00154 0.00105 0.00067 1.89668 A18 1.89777 0.00009 0.00102 0.00033 0.00011 1.89788 A19 1.87828 -0.00100 -0.00579 -0.00253 -0.00163 1.87665 A20 1.93618 -0.00022 -0.00025 0.00009 0.00025 1.93643 A21 1.93488 0.00003 -0.00079 -0.00008 0.00041 1.93529 A22 1.91926 0.00050 0.00404 0.00106 0.00013 1.91939 A23 2.70765 0.00135 -0.00911 0.00879 0.00541 2.71306 A24 1.08502 -0.00042 -0.00339 -0.00138 -0.00174 1.08329 D1 -3.14110 0.00000 -0.00028 -0.00019 -0.00003 -3.14112 D2 0.00419 0.00001 -0.00085 0.00032 -0.00031 0.00388 D3 0.00084 0.00001 -0.00116 -0.00082 -0.00068 0.00016 D4 -3.13706 0.00002 -0.00174 -0.00032 -0.00096 -3.13802 D5 -3.14150 -0.00001 -0.00088 0.00063 -0.00010 3.14159 D6 0.00111 0.00001 -0.00007 -0.00097 -0.00052 0.00058 D7 -0.00025 -0.00001 0.00001 0.00126 0.00056 0.00031 D8 -3.14083 0.00000 0.00082 -0.00033 0.00013 -3.14070 D9 0.00398 0.00008 -0.00101 -0.00239 -0.00152 0.00245 D10 -3.13482 0.00009 -0.00216 -0.00254 -0.00149 -3.13631 D11 3.13971 -0.00001 -0.00067 0.00085 -0.00022 3.13950 D12 0.00092 0.00000 -0.00182 0.00070 -0.00019 0.00073 D13 3.11352 -0.00014 -0.01252 0.02470 0.00983 3.12335 D14 -0.02162 -0.00003 -0.01280 0.02113 0.00839 -0.01322 D15 -0.00111 0.00000 0.00190 0.00005 0.00054 -0.00057 D16 3.13686 -0.00001 0.00245 -0.00045 0.00081 3.13767 D17 3.13562 -0.00008 0.00203 0.00273 0.00162 3.13723 D18 -0.00960 -0.00009 0.00258 0.00223 0.00189 -0.00771 D19 -0.00045 0.00001 0.00117 -0.00123 -0.00022 -0.00066 D20 3.14013 -0.00001 0.00035 0.00037 0.00021 3.14034 D21 -3.13954 0.00002 0.00016 -0.00135 -0.00019 -3.13972 D22 0.00104 0.00000 -0.00066 0.00024 0.00024 0.00128 D23 0.00479 0.00013 0.00575 -0.01747 -0.00748 -0.00270 D24 -0.98994 -0.00027 0.01261 -0.01952 -0.00784 -0.99779 D25 1.11897 -0.00013 0.01386 -0.01859 -0.00707 1.11190 D26 -3.08591 -0.00005 0.01595 -0.01857 -0.00777 -3.09368 D27 2.15588 -0.00026 0.01196 -0.01895 -0.00816 2.14772 D28 -2.01839 -0.00013 0.01321 -0.01801 -0.00739 -2.02578 D29 0.05991 -0.00004 0.01530 -0.01799 -0.00809 0.05182 D30 -0.14912 0.00003 -0.01693 0.02824 0.01068 -0.13844 D31 -2.22030 -0.00007 -0.01503 0.02855 0.01063 -2.20967 D32 1.91539 -0.00017 -0.01690 0.02775 0.00994 1.92533 D33 0.11833 -0.00002 0.00889 -0.01611 -0.00535 0.11298 Item Value Threshold Converged? Maximum Force 0.001349 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.009672 0.001800 NO RMS Displacement 0.003386 0.001200 NO Predicted change in Energy=-9.451994D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731459 1.406189 -0.063900 2 6 0 -1.442873 -0.687391 0.049356 3 6 0 -0.099436 -0.716136 0.038186 4 1 0 -0.712505 2.467815 -0.117900 5 1 0 -2.201591 -1.446525 0.098932 6 1 0 0.577904 -1.532238 0.075313 7 1 0 1.283147 0.913272 -0.056081 8 7 0 -1.812952 0.657418 -0.016068 9 7 0 0.332593 0.611591 -0.032930 10 6 0 -3.223341 1.147227 -0.032723 11 1 0 -3.361927 1.829881 0.792173 12 1 0 -3.408734 1.638889 -0.976073 13 1 0 -3.870137 0.283192 0.067897 14 17 0 -4.381976 -2.052068 0.173817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.214049 0.000000 3 C 2.216786 1.343790 0.000000 4 H 1.063168 3.242952 3.246192 0.000000 5 H 3.213375 1.074428 2.226255 4.193620 0.000000 6 H 3.219964 2.190428 1.061221 4.207483 2.780916 7 H 2.074046 3.162976 2.139017 2.530425 4.211421 8 N 1.316272 1.396334 2.196754 2.121059 2.142624 9 N 1.328364 2.201455 1.398058 2.131904 3.267310 10 C 2.505495 2.557856 3.638122 2.838222 2.790852 11 H 2.798524 3.251339 4.206488 2.873087 3.544263 12 H 2.837958 3.213673 4.186444 2.948429 3.483189 13 H 3.336134 2.614190 3.900990 3.844183 2.403524 14 Cl 5.034115 3.242863 4.488123 5.829190 2.264148 6 7 8 9 10 6 H 0.000000 7 H 2.548558 0.000000 8 N 3.243321 3.106910 0.000000 9 N 2.160532 0.997547 2.146100 0.000000 10 C 4.651953 4.512617 1.493113 3.596049 0.000000 11 H 5.228766 4.810033 2.104103 3.976745 1.079665 12 H 5.201417 4.835975 2.105093 3.992792 1.079820 13 H 4.804259 5.193140 2.092631 4.216746 1.083986 14 Cl 4.988019 6.398414 3.738616 5.418946 3.408897 11 12 13 14 11 H 0.000000 12 H 1.779147 0.000000 13 H 1.781881 1.772197 0.000000 14 Cl 4.061082 3.986553 2.393039 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.016298 0.708725 -0.006934 2 6 0 -0.321999 -0.716455 0.008101 3 6 0 -1.456753 -1.436245 0.005328 4 1 0 -2.582953 1.608268 -0.014023 5 1 0 0.721035 -0.974269 0.010861 6 1 0 -1.613174 -2.485873 0.007134 7 1 0 -3.484677 -0.756035 -0.009870 8 7 0 -0.702589 0.626991 0.000715 9 7 0 -2.514858 -0.522528 -0.004695 10 6 0 0.250206 1.776576 0.005646 11 1 0 0.048798 2.396137 -0.855316 12 1 0 0.117549 2.333201 0.921387 13 1 0 1.253701 1.368982 -0.037842 14 17 0 2.901819 -0.365721 -0.003960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422124 1.0293724 0.8401555 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.6976166591 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.01D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 0.000020 0.000094 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6351248. 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(RHF) = -720.261463520 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057172 0.000464544 -0.000057728 2 6 0.000441524 0.000941824 0.000005555 3 6 -0.000058624 -0.000739198 0.000210255 4 1 -0.000067964 0.000044411 -0.000006048 5 1 -0.000524304 -0.000549294 -0.000098323 6 1 0.000056062 0.000027254 -0.000047432 7 1 -0.000024128 -0.000064680 0.000010255 8 7 -0.000290230 -0.000975466 0.000003752 9 7 -0.000121442 0.000336122 -0.000094486 10 6 -0.000362794 0.000651305 -0.000479299 11 1 -0.000351323 -0.000065229 0.000040341 12 1 0.000204166 0.000390951 0.000059975 13 1 0.001322235 -0.000611917 0.000367569 14 17 -0.000166007 0.000149374 0.000085613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001322235 RMS 0.000411237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001133151 RMS 0.000243022 Search for a local minimum. Step number 19 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 DE= -9.62D-06 DEPred=-9.45D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-02 DXNew= 2.7052D+00 9.9348D-02 Trust test= 1.02D+00 RLast= 3.31D-02 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00047 0.00334 0.01127 0.01209 0.01500 Eigenvalues --- 0.01511 0.01737 0.02222 0.02901 0.04673 Eigenvalues --- 0.06542 0.07309 0.07665 0.10954 0.12062 Eigenvalues --- 0.14284 0.16016 0.16043 0.16224 0.16919 Eigenvalues --- 0.22268 0.26818 0.32890 0.35492 0.35523 Eigenvalues --- 0.37087 0.37265 0.37334 0.38023 0.38084 Eigenvalues --- 0.38352 0.38363 0.44010 0.44458 0.53225 Eigenvalues --- 0.63712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.41201049D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.28760 -2.00000 1.65160 -1.67124 0.73204 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01211011 RMS(Int)= 0.00082967 Iteration 2 RMS(Cart)= 0.00034001 RMS(Int)= 0.00077004 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00077004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00910 0.00004 0.00004 -0.00002 0.00002 2.00911 R2 2.48739 0.00000 0.00030 -0.00063 -0.00021 2.48719 R3 2.51024 0.00005 0.00012 0.00024 0.00016 2.51040 R4 2.53940 -0.00005 -0.00011 0.00004 -0.00002 2.53938 R5 2.03037 0.00066 0.00076 0.00065 0.00120 2.03158 R6 2.63869 -0.00015 -0.00075 -0.00023 -0.00057 2.63812 R7 2.00542 0.00001 -0.00003 0.00005 0.00002 2.00544 R8 2.64195 0.00044 0.00090 -0.00029 0.00036 2.64230 R9 4.27862 -0.00013 -0.00210 0.00936 0.00695 4.28557 R10 1.88509 -0.00004 0.00002 0.00009 0.00012 1.88521 R11 2.82158 -0.00031 -0.00040 -0.00019 -0.00026 2.82131 R12 2.04027 0.00003 -0.00006 -0.00004 -0.00009 2.04018 R13 2.04056 0.00009 -0.00011 0.00011 0.00000 2.04057 R14 2.04844 -0.00020 -0.00064 -0.00021 -0.00070 2.04774 R15 4.52219 -0.00008 -0.00153 -0.00790 -0.00940 4.51279 A1 2.19509 0.00004 0.00037 -0.00030 -0.00007 2.19502 A2 2.19471 0.00018 0.00034 0.00025 0.00045 2.19515 A3 1.89339 -0.00022 -0.00070 0.00005 -0.00037 1.89301 A4 2.33401 -0.00009 0.00168 -0.00096 -0.00032 2.33369 A5 1.85999 0.00010 -0.00031 0.00069 0.00031 1.86030 A6 2.08918 -0.00001 -0.00154 0.00028 0.00001 2.08920 A7 2.28400 0.00018 0.00005 0.00041 0.00037 2.28437 A8 1.86403 -0.00023 0.00006 -0.00074 -0.00051 1.86352 A9 2.13516 0.00005 -0.00010 0.00033 0.00014 2.13530 A10 2.62707 -0.00016 -0.00078 -0.00163 -0.00059 2.62647 A11 1.90901 0.00022 0.00096 -0.00033 0.00030 1.90932 A12 2.20073 -0.00044 0.00151 0.00091 0.00102 2.20176 A13 2.17343 0.00022 -0.00247 -0.00059 -0.00132 2.17211 A14 1.89836 0.00013 -0.00001 0.00034 0.00027 1.89863 A15 2.19179 -0.00001 0.00001 0.00003 0.00007 2.19186 A16 2.19303 -0.00012 -0.00001 -0.00036 -0.00034 2.19269 A17 1.89668 0.00048 0.00135 0.00083 0.00138 1.89806 A18 1.89788 0.00006 0.00011 0.00167 0.00142 1.89931 A19 1.87665 -0.00084 -0.00412 -0.00423 -0.00592 1.87073 A20 1.93643 -0.00019 -0.00001 -0.00006 0.00007 1.93650 A21 1.93529 -0.00003 -0.00090 -0.00216 -0.00278 1.93251 A22 1.91939 0.00050 0.00341 0.00385 0.00563 1.92503 A23 2.71306 0.00113 0.00036 0.01201 0.01476 2.72782 A24 1.08329 -0.00033 -0.00243 -0.00324 -0.00443 1.07886 D1 -3.14112 0.00001 0.00026 -0.00109 -0.00070 3.14137 D2 0.00388 0.00000 -0.00097 -0.00048 -0.00141 0.00247 D3 0.00016 0.00005 -0.00022 -0.00083 -0.00066 -0.00050 D4 -3.13802 0.00004 -0.00145 -0.00022 -0.00138 -3.13940 D5 3.14159 0.00000 -0.00054 0.00082 0.00031 -3.14128 D6 0.00058 0.00002 -0.00029 -0.00044 -0.00059 -0.00001 D7 0.00031 -0.00004 -0.00006 0.00055 0.00028 0.00058 D8 -3.14070 -0.00002 0.00019 -0.00071 -0.00062 -3.14132 D9 0.00245 0.00008 -0.00128 -0.00263 -0.00331 -0.00086 D10 -3.13631 0.00008 -0.00178 -0.00448 -0.00528 -3.14159 D11 3.13950 0.00000 0.00007 0.00143 0.00137 3.14086 D12 0.00073 0.00000 -0.00043 -0.00042 -0.00060 0.00013 D13 3.12335 -0.00013 0.00278 0.02317 0.02540 -3.13444 D14 -0.01322 -0.00004 0.00133 0.01870 0.02024 0.00702 D15 -0.00057 -0.00003 0.00042 0.00078 0.00080 0.00022 D16 3.13767 -0.00003 0.00158 0.00019 0.00150 3.13917 D17 3.13723 -0.00009 0.00147 0.00415 0.00469 -3.14127 D18 -0.00771 -0.00009 0.00264 0.00355 0.00539 -0.00231 D19 -0.00066 0.00003 0.00032 -0.00006 0.00022 -0.00044 D20 3.14034 0.00000 0.00008 0.00120 0.00113 3.14147 D21 -3.13972 0.00002 -0.00014 -0.00172 -0.00154 -3.14126 D22 0.00128 0.00000 -0.00038 -0.00045 -0.00063 0.00065 D23 -0.00270 0.00013 -0.00206 -0.01322 -0.01379 -0.01649 D24 -0.99779 -0.00024 -0.00568 -0.02903 -0.03496 -1.03274 D25 1.11190 -0.00015 -0.00482 -0.02761 -0.03318 1.07872 D26 -3.09368 0.00000 -0.00302 -0.02450 -0.02904 -3.12272 D27 2.14772 -0.00025 -0.00707 -0.02834 -0.03578 2.11194 D28 -2.02578 -0.00015 -0.00620 -0.02692 -0.03401 -2.05979 D29 0.05182 0.00000 -0.00441 -0.02380 -0.02986 0.02196 D30 -0.13844 0.00000 0.01448 0.04588 0.05998 -0.07846 D31 -2.20967 -0.00006 0.01583 0.04866 0.06343 -2.14624 D32 1.92533 -0.00014 0.01411 0.04755 0.06134 1.98667 D33 0.11298 -0.00001 -0.01101 -0.03160 -0.04255 0.07043 Item Value Threshold Converged? Maximum Force 0.001133 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.042904 0.001800 NO RMS Displacement 0.012340 0.001200 NO Predicted change in Energy=-2.422211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730941 1.406551 -0.072213 2 6 0 -1.442715 -0.685787 0.058439 3 6 0 -0.099333 -0.715581 0.044896 4 1 0 -0.712076 2.467722 -0.134705 5 1 0 -2.202123 -1.444909 0.111345 6 1 0 0.577797 -1.531707 0.085474 7 1 0 1.283581 0.912583 -0.065667 8 7 0 -1.812308 0.658380 -0.015909 9 7 0 0.332866 0.611643 -0.037408 10 6 0 -3.223033 1.146833 -0.031386 11 1 0 -3.370743 1.807633 0.809503 12 1 0 -3.403276 1.661592 -0.963348 13 1 0 -3.864012 0.276686 0.047472 14 17 0 -4.386968 -2.050525 0.163508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.213949 0.000000 3 C 2.217225 1.343780 0.000000 4 H 1.063177 3.242801 3.246710 0.000000 5 H 3.213860 1.075066 2.226670 4.193979 0.000000 6 H 3.220407 2.190612 1.061232 4.208050 2.781395 7 H 2.074210 3.162732 2.139064 2.530982 4.211797 8 N 1.316163 1.396034 2.196758 2.120929 2.142889 9 N 1.328448 2.201181 1.398247 2.132229 3.267675 10 C 2.505922 2.556579 3.637569 2.839071 2.789222 11 H 2.811911 3.240144 4.201589 2.897543 3.525922 12 H 2.828523 3.224599 4.193274 2.929001 3.499726 13 H 3.332724 2.605600 3.893251 3.842983 2.393709 14 Cl 5.037209 3.246872 4.492211 5.831665 2.267827 6 7 8 9 10 6 H 0.000000 7 H 2.548633 0.000000 8 N 3.243357 3.106706 0.000000 9 N 2.160797 0.997608 2.145790 0.000000 10 C 4.651295 4.512828 1.492974 3.595954 0.000000 11 H 5.221722 4.819727 2.104948 3.983010 1.079615 12 H 5.210195 4.830473 2.106004 3.989801 1.079822 13 H 4.795977 5.187954 2.087868 4.211078 1.083618 14 Cl 4.992410 6.402160 3.741555 5.422577 3.408200 11 12 13 14 11 H 0.000000 12 H 1.779153 0.000000 13 H 1.779832 1.775387 0.000000 14 Cl 4.041708 4.002158 2.388067 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017097 0.709790 0.000758 2 6 0 -0.323800 -0.716501 -0.002112 3 6 0 -1.458741 -1.435979 -0.000112 4 1 0 -2.582920 1.609895 0.001821 5 1 0 0.719703 -0.975082 -0.003709 6 1 0 -1.615832 -2.485520 -0.000274 7 1 0 -3.486302 -0.754375 0.002832 8 7 0 -0.703550 0.626891 -0.001690 9 7 0 -2.516305 -0.521293 0.001327 10 6 0 0.251372 1.774538 -0.000479 11 1 0 0.069127 2.378577 -0.876545 12 1 0 0.104546 2.348972 0.902009 13 1 0 1.251764 1.358668 -0.022755 14 17 0 2.904029 -0.365377 0.000637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4478254 1.0278892 0.8393598 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.6561015612 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.01D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000431 0.000116 0.000143 Ang= 0.05 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6351248. 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(RHF) = -720.261489869 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098377 0.000299521 0.000048018 2 6 0.000103050 0.000321351 0.000013736 3 6 -0.000105409 -0.000470133 0.000116055 4 1 -0.000028840 0.000029596 0.000002181 5 1 -0.000218802 -0.000212408 -0.000047899 6 1 0.000048465 0.000044995 -0.000022067 7 1 -0.000079975 -0.000059471 0.000014405 8 7 -0.000142706 -0.000494256 -0.000173261 9 7 0.000074080 0.000326035 -0.000088233 10 6 -0.000075529 0.000300200 -0.000152554 11 1 -0.000177373 0.000016210 0.000069559 12 1 0.000143556 0.000122235 0.000050074 13 1 0.000358065 -0.000367752 0.000098759 14 17 0.000003041 0.000143878 0.000071227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494256 RMS 0.000187739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374960 RMS 0.000103010 Search for a local minimum. Step number 20 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 DE= -2.63D-05 DEPred=-2.42D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 2.7052D+00 4.3987D-01 Trust test= 1.09D+00 RLast= 1.47D-01 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00045 0.00330 0.01130 0.01230 0.01499 Eigenvalues --- 0.01511 0.01728 0.01958 0.03173 0.04652 Eigenvalues --- 0.06436 0.07304 0.07640 0.10811 0.11999 Eigenvalues --- 0.14213 0.15698 0.16025 0.16042 0.16692 Eigenvalues --- 0.22178 0.26515 0.32488 0.34985 0.35623 Eigenvalues --- 0.36448 0.37268 0.37429 0.38016 0.38051 Eigenvalues --- 0.38309 0.38360 0.43351 0.44559 0.52331 Eigenvalues --- 0.63745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.35255344D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.14993 -0.15482 -0.86221 1.96126 -2.00000 RFO-DIIS coefs: 0.90583 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00249719 RMS(Int)= 0.00106776 Iteration 2 RMS(Cart)= 0.00000983 RMS(Int)= 0.00106768 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00106768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00911 0.00003 0.00006 -0.00004 0.00002 2.00914 R2 2.48719 0.00015 0.00042 -0.00030 0.00029 2.48747 R3 2.51040 0.00000 0.00010 0.00001 -0.00016 2.51024 R4 2.53938 0.00000 -0.00011 0.00007 0.00003 2.53941 R5 2.03158 0.00024 0.00208 -0.00160 0.00020 2.03178 R6 2.63812 -0.00005 -0.00064 0.00017 0.00008 2.63820 R7 2.00544 0.00000 -0.00005 0.00003 -0.00003 2.00541 R8 2.64230 0.00035 0.00213 -0.00131 0.00048 2.64278 R9 4.28557 -0.00008 -0.01810 0.01936 0.00085 4.28642 R10 1.88521 -0.00009 0.00003 -0.00021 -0.00018 1.88503 R11 2.82131 -0.00010 -0.00062 0.00050 0.00031 2.82163 R12 2.04018 0.00009 0.00015 0.00007 0.00021 2.04039 R13 2.04057 -0.00001 -0.00033 0.00013 -0.00020 2.04037 R14 2.04774 0.00004 -0.00066 0.00052 0.00006 2.04780 R15 4.51279 -0.00011 0.00144 -0.00562 -0.00412 4.50867 A1 2.19502 0.00003 0.00007 -0.00002 -0.00014 2.19488 A2 2.19515 0.00009 0.00084 -0.00049 0.00016 2.19532 A3 1.89301 -0.00012 -0.00091 0.00051 -0.00002 1.89299 A4 2.33369 -0.00002 0.00305 -0.00240 -0.00075 2.33294 A5 1.86030 0.00001 0.00022 -0.00016 -0.00003 1.86027 A6 2.08920 0.00001 -0.00347 0.00256 0.00077 2.08997 A7 2.28437 0.00010 0.00171 -0.00110 0.00050 2.28486 A8 1.86352 -0.00007 -0.00071 0.00046 -0.00002 1.86349 A9 2.13530 -0.00003 -0.00100 0.00064 -0.00047 2.13483 A10 2.62647 -0.00006 0.00237 -0.00741 -0.00269 2.62378 A11 1.90932 0.00014 0.00102 -0.00052 0.00007 1.90938 A12 2.20176 -0.00021 0.00147 -0.00015 -0.00054 2.20122 A13 2.17211 0.00007 -0.00250 0.00066 0.00048 2.17258 A14 1.89863 0.00005 0.00038 -0.00030 0.00001 1.89864 A15 2.19186 0.00001 0.00043 -0.00027 0.00020 2.19206 A16 2.19269 -0.00005 -0.00083 0.00057 -0.00021 2.19248 A17 1.89806 0.00023 0.00078 0.00035 0.00005 1.89811 A18 1.89931 -0.00006 0.00013 -0.00025 -0.00060 1.89871 A19 1.87073 -0.00029 -0.00322 -0.00002 0.00003 1.87076 A20 1.93650 -0.00006 -0.00043 0.00032 0.00009 1.93660 A21 1.93251 -0.00005 -0.00201 0.00138 -0.00012 1.93240 A22 1.92503 0.00023 0.00463 -0.00179 0.00053 1.92556 A23 2.72782 0.00037 -0.00688 0.00378 0.00011 2.72793 A24 1.07886 -0.00010 -0.00063 0.00044 0.00146 1.08032 D1 3.14137 0.00001 0.00030 0.00024 0.00074 -3.14108 D2 0.00247 -0.00001 -0.00074 0.00060 -0.00008 0.00239 D3 -0.00050 0.00004 0.00086 -0.00076 0.00066 0.00016 D4 -3.13940 0.00001 -0.00018 -0.00040 -0.00016 -3.13956 D5 -3.14128 -0.00001 -0.00049 -0.00024 -0.00069 3.14121 D6 -0.00001 0.00001 0.00051 -0.00038 0.00035 0.00034 D7 0.00058 -0.00003 -0.00105 0.00076 -0.00061 -0.00003 D8 -3.14132 -0.00001 -0.00005 0.00062 0.00043 -3.14090 D9 -0.00086 0.00004 0.00098 -0.00017 0.00167 0.00081 D10 -3.14159 0.00004 0.00008 0.00063 0.00213 -3.13946 D11 3.14086 0.00000 0.00059 -0.00079 -0.00038 3.14048 D12 0.00013 0.00000 -0.00031 0.00001 0.00007 0.00021 D13 -3.13444 -0.00006 -0.01315 0.00330 -0.01068 3.13807 D14 0.00702 -0.00002 -0.01269 0.00399 -0.00841 -0.00140 D15 0.00022 -0.00003 -0.00032 0.00046 -0.00045 -0.00023 D16 3.13917 0.00000 0.00065 0.00010 0.00035 3.13953 D17 -3.14127 -0.00005 -0.00071 -0.00006 -0.00216 3.13976 D18 -0.00231 -0.00003 0.00026 -0.00041 -0.00136 -0.00367 D19 -0.00044 0.00002 0.00084 -0.00047 0.00032 -0.00012 D20 3.14147 -0.00001 -0.00016 -0.00033 -0.00072 3.14075 D21 -3.14126 0.00002 0.00001 0.00025 0.00073 -3.14053 D22 0.00065 -0.00001 -0.00099 0.00039 -0.00031 0.00034 D23 -0.01649 0.00005 0.01077 -0.00348 0.00949 -0.00700 D24 -1.03274 -0.00007 0.00408 0.00003 0.00372 -1.02902 D25 1.07872 -0.00004 0.00410 0.00048 0.00350 1.08222 D26 -3.12272 0.00003 0.00787 -0.00179 0.00382 -3.11890 D27 2.11194 -0.00010 0.00291 0.00044 0.00278 2.11472 D28 -2.05979 -0.00007 0.00293 0.00090 0.00256 -2.05723 D29 0.02196 0.00000 0.00670 -0.00138 0.00288 0.02484 D30 -0.07846 0.00005 0.00386 0.00076 0.00408 -0.07438 D31 -2.14624 -0.00003 0.00599 -0.00042 0.00408 -2.14216 D32 1.98667 -0.00007 0.00471 -0.00053 0.00367 1.99034 D33 0.07043 -0.00006 -0.00794 0.00058 -0.00723 0.06320 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.013104 0.001800 NO RMS Displacement 0.002504 0.001200 NO Predicted change in Energy=-1.634230D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731171 1.406504 -0.070665 2 6 0 -1.442564 -0.686455 0.055576 3 6 0 -0.099144 -0.715827 0.043262 4 1 0 -0.712750 2.467834 -0.130750 5 1 0 -2.201285 -1.446434 0.108231 6 1 0 0.578592 -1.531448 0.083521 7 1 0 1.283405 0.913000 -0.062811 8 7 0 -1.812467 0.657764 -0.017081 9 7 0 0.332780 0.611906 -0.036527 10 6 0 -3.223232 1.146604 -0.032765 11 1 0 -3.370612 1.808527 0.807444 12 1 0 -3.402907 1.660309 -0.965294 13 1 0 -3.864447 0.276712 0.047418 14 17 0 -4.387484 -2.047883 0.170443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.214158 0.000000 3 C 2.217369 1.343797 0.000000 4 H 1.063189 3.242975 3.246920 0.000000 5 H 3.214419 1.075173 2.226432 4.194561 0.000000 6 H 3.220375 2.190859 1.061218 4.208055 2.781286 7 H 2.074156 3.162780 2.139105 2.531157 4.211798 8 N 1.316315 1.396077 2.196786 2.121003 2.143485 9 N 1.328361 2.201380 1.398499 2.132248 3.267905 10 C 2.505864 2.557086 3.637905 2.838621 2.790717 11 H 2.810578 3.241544 4.202242 2.894671 3.528597 12 H 2.828949 3.223728 4.192619 2.930103 3.499744 13 H 3.332836 2.606391 3.893926 3.842649 2.395629 14 Cl 5.035826 3.246418 4.492260 5.829758 2.268276 6 7 8 9 10 6 H 0.000000 7 H 2.548235 0.000000 8 N 3.243444 3.106712 0.000000 9 N 2.160741 0.997515 2.145825 0.000000 10 C 4.651812 4.512787 1.493141 3.595989 0.000000 11 H 5.222614 4.818628 2.105211 3.982374 1.079729 12 H 5.209574 4.830576 2.105637 3.989626 1.079716 13 H 4.797014 5.188197 2.088057 4.211427 1.083650 14 Cl 4.993613 6.401579 3.739839 5.422011 3.406101 11 12 13 14 11 H 0.000000 12 H 1.779217 0.000000 13 H 1.779879 1.775654 0.000000 14 Cl 4.038774 4.001247 2.385884 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.016264 0.710619 -0.002213 2 6 0 -0.324073 -0.717305 0.002138 3 6 0 -1.459687 -1.435757 0.001774 4 1 0 -2.581108 1.611350 -0.004681 5 1 0 0.719105 -0.977643 0.002271 6 1 0 -1.618252 -2.485062 0.002168 7 1 0 -3.486656 -0.752278 -0.002673 8 7 0 -0.702643 0.626462 -0.000215 9 7 0 -2.516583 -0.519918 -0.001075 10 6 0 0.252851 1.773849 0.001871 11 1 0 0.071219 2.378430 -0.874089 12 1 0 0.105292 2.347617 0.904535 13 1 0 1.253122 1.357599 -0.020287 14 17 0 2.903230 -0.365544 -0.001155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4493066 1.0282073 0.8396254 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.6724309981 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.01D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 0.000005 0.000178 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=6351248. 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(RHF) = -720.261491313 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052925 0.000158549 -0.000027463 2 6 0.000162601 0.000255176 0.000040976 3 6 -0.000039098 -0.000251745 0.000079404 4 1 -0.000023808 0.000017751 -0.000019950 5 1 -0.000224085 -0.000040464 -0.000088008 6 1 0.000016811 0.000006405 -0.000029495 7 1 0.000000663 -0.000013014 -0.000005165 8 7 -0.000120621 -0.000390833 -0.000028668 9 7 -0.000007033 0.000116906 0.000005055 10 6 0.000015814 0.000275948 -0.000080893 11 1 -0.000147720 -0.000031958 0.000006078 12 1 0.000063203 0.000156875 -0.000002684 13 1 0.000376080 -0.000336158 0.000092868 14 17 -0.000019884 0.000076561 0.000057944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390833 RMS 0.000141789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381656 RMS 0.000085868 Search for a local minimum. Step number 21 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 DE= -1.44D-06 DEPred=-1.63D-07 R= 8.83D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 2.7052D+00 6.6120D-02 Trust test= 8.83D+00 RLast= 2.20D-02 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00044 0.00146 0.01119 0.01261 0.01468 Eigenvalues --- 0.01500 0.01592 0.01762 0.02757 0.04639 Eigenvalues --- 0.06256 0.07290 0.07648 0.10847 0.12254 Eigenvalues --- 0.14605 0.15819 0.16021 0.16103 0.16438 Eigenvalues --- 0.22563 0.26607 0.32562 0.35246 0.35592 Eigenvalues --- 0.36507 0.37307 0.37550 0.38026 0.38051 Eigenvalues --- 0.38282 0.38590 0.42613 0.47346 0.51578 Eigenvalues --- 0.63672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.37351110D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.08006 -0.30441 -0.99059 0.13589 0.07622 RFO-DIIS coefs: 0.00282 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00992205 RMS(Int)= 0.00026403 Iteration 2 RMS(Cart)= 0.00023668 RMS(Int)= 0.00016786 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00914 0.00002 0.00005 -0.00001 0.00004 2.00918 R2 2.48747 -0.00001 0.00025 -0.00007 0.00016 2.48763 R3 2.51024 0.00004 -0.00004 0.00005 0.00003 2.51026 R4 2.53941 -0.00002 0.00003 -0.00004 -0.00001 2.53940 R5 2.03178 0.00015 0.00169 -0.00097 0.00081 2.03260 R6 2.63820 -0.00011 -0.00042 -0.00008 -0.00050 2.63771 R7 2.00541 0.00000 -0.00002 0.00000 -0.00002 2.00539 R8 2.64278 0.00017 0.00132 -0.00046 0.00088 2.64366 R9 4.28642 -0.00007 0.00135 0.00032 0.00176 4.28818 R10 1.88503 0.00000 -0.00011 0.00009 -0.00002 1.88501 R11 2.82163 -0.00014 -0.00003 -0.00008 -0.00016 2.82147 R12 2.04039 0.00001 0.00027 -0.00010 0.00017 2.04056 R13 2.04037 0.00007 -0.00029 0.00020 -0.00009 2.04028 R14 2.04780 0.00003 -0.00034 0.00057 0.00014 2.04794 R15 4.50867 -0.00008 -0.01357 0.00067 -0.01297 4.49570 A1 2.19488 0.00001 -0.00030 0.00017 -0.00012 2.19476 A2 2.19532 0.00006 0.00076 -0.00032 0.00045 2.19577 A3 1.89299 -0.00008 -0.00046 0.00015 -0.00033 1.89265 A4 2.33294 0.00000 -0.00027 0.00050 0.00027 2.33321 A5 1.86027 0.00005 0.00042 -0.00026 0.00014 1.86041 A6 2.08997 -0.00005 -0.00015 -0.00023 -0.00041 2.08956 A7 2.28486 0.00006 0.00146 -0.00071 0.00075 2.28561 A8 1.86349 -0.00008 -0.00073 0.00042 -0.00031 1.86318 A9 2.13483 0.00002 -0.00073 0.00029 -0.00044 2.13440 A10 2.62378 0.00006 -0.00164 0.00088 -0.00082 2.62296 A11 1.90938 0.00009 0.00039 -0.00001 0.00042 1.90980 A12 2.20122 -0.00015 0.00042 0.00033 0.00088 2.20210 A13 2.17258 0.00007 -0.00081 -0.00031 -0.00130 2.17128 A14 1.89864 0.00002 0.00038 -0.00030 0.00009 1.89873 A15 2.19206 0.00000 0.00043 -0.00018 0.00024 2.19231 A16 2.19248 -0.00002 -0.00081 0.00048 -0.00033 2.19215 A17 1.89811 0.00020 0.00134 0.00006 0.00150 1.89961 A18 1.89871 0.00001 0.00058 -0.00021 0.00045 1.89916 A19 1.87076 -0.00029 -0.00508 0.00110 -0.00437 1.86639 A20 1.93660 -0.00007 0.00006 0.00003 0.00007 1.93667 A21 1.93240 -0.00003 -0.00325 0.00069 -0.00276 1.92963 A22 1.92556 0.00018 0.00618 -0.00162 0.00496 1.93052 A23 2.72793 0.00038 0.01202 -0.00138 0.01019 2.73812 A24 1.08032 -0.00016 -0.00211 -0.00002 -0.00232 1.07800 D1 -3.14108 -0.00001 0.00021 -0.00091 -0.00074 3.14136 D2 0.00239 -0.00001 -0.00165 -0.00077 -0.00243 -0.00005 D3 0.00016 0.00001 0.00045 -0.00043 -0.00010 0.00006 D4 -3.13956 0.00001 -0.00141 -0.00029 -0.00179 -3.14135 D5 3.14121 0.00001 -0.00041 0.00106 0.00064 -3.14134 D6 0.00034 0.00001 -0.00004 -0.00016 -0.00024 0.00010 D7 -0.00003 0.00000 -0.00065 0.00058 -0.00001 -0.00004 D8 -3.14090 -0.00001 -0.00028 -0.00064 -0.00089 3.14140 D9 0.00081 0.00003 -0.00114 -0.00042 -0.00173 -0.00092 D10 -3.13946 0.00002 -0.00260 -0.00058 -0.00347 3.14026 D11 3.14048 0.00001 0.00114 0.00040 0.00157 -3.14113 D12 0.00021 0.00000 -0.00032 0.00024 -0.00016 0.00004 D13 3.13807 -0.00005 0.01294 0.00038 0.01353 -3.13159 D14 -0.00140 -0.00003 0.01043 -0.00053 0.00988 0.00848 D15 -0.00023 -0.00001 -0.00007 0.00011 0.00016 -0.00007 D16 3.13953 -0.00001 0.00175 -0.00003 0.00182 3.14135 D17 3.13976 -0.00002 0.00182 0.00079 0.00292 -3.14051 D18 -0.00367 -0.00002 0.00364 0.00065 0.00458 0.00090 D19 -0.00012 0.00000 0.00061 -0.00051 0.00011 -0.00001 D20 3.14075 0.00001 0.00023 0.00071 0.00099 -3.14145 D21 -3.14053 -0.00001 -0.00070 -0.00065 -0.00144 3.14121 D22 0.00034 0.00000 -0.00108 0.00057 -0.00056 -0.00023 D23 -0.00700 0.00005 -0.00310 0.00027 -0.00327 -0.01027 D24 -1.02902 -0.00009 -0.02922 0.00070 -0.02842 -1.05744 D25 1.08222 -0.00005 -0.02799 0.00065 -0.02715 1.05507 D26 -3.11890 0.00000 -0.02319 -0.00078 -0.02348 3.14081 D27 2.11472 -0.00009 -0.03135 0.00086 -0.03035 2.08436 D28 -2.05723 -0.00005 -0.03012 0.00081 -0.02909 -2.08632 D29 0.02484 0.00000 -0.02532 -0.00062 -0.02541 -0.00057 D30 -0.07438 0.00002 0.06222 0.00088 0.06315 -0.01122 D31 -2.14216 -0.00003 0.06548 -0.00023 0.06547 -2.07668 D32 1.99034 -0.00003 0.06336 0.00038 0.06385 2.05418 D33 0.06320 -0.00003 -0.04899 -0.00066 -0.04981 0.01338 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.037854 0.001800 NO RMS Displacement 0.010070 0.001200 NO Predicted change in Energy=-6.904426D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730714 1.406768 -0.076828 2 6 0 -1.442558 -0.685454 0.061652 3 6 0 -0.099169 -0.715570 0.048173 4 1 0 -0.712548 2.467742 -0.143353 5 1 0 -2.202145 -1.445013 0.116610 6 1 0 0.578791 -1.530865 0.090877 7 1 0 1.283798 0.912456 -0.069172 8 7 0 -1.811978 0.658235 -0.017889 9 7 0 0.333063 0.612060 -0.039472 10 6 0 -3.223113 1.145780 -0.032453 11 1 0 -3.378800 1.788495 0.821178 12 1 0 -3.397630 1.679393 -0.954670 13 1 0 -3.859983 0.271063 0.028553 14 17 0 -4.390300 -2.043975 0.166794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.214338 0.000000 3 C 2.217835 1.343794 0.000000 4 H 1.063212 3.243083 3.247520 0.000000 5 H 3.214838 1.075604 2.226944 4.194775 0.000000 6 H 3.220655 2.191215 1.061206 4.208476 2.782380 7 H 2.074286 3.162823 2.139354 2.531761 4.212360 8 N 1.316399 1.395815 2.196683 2.121038 2.143356 9 N 1.328375 2.201500 1.398967 2.132521 3.268516 10 C 2.506419 2.555905 3.637328 2.839511 2.788693 11 H 2.822143 3.232080 4.198078 2.915579 3.512337 12 H 2.820881 3.232293 4.197783 2.913656 3.512654 13 H 3.330654 2.599993 3.888129 3.842044 2.387697 14 Cl 5.035826 3.247432 4.493611 5.829034 2.269205 6 7 8 9 10 6 H 0.000000 7 H 2.548032 0.000000 8 N 3.243418 3.106619 0.000000 9 N 2.160903 0.997505 2.145646 0.000000 10 C 4.651249 4.513096 1.493056 3.596012 0.000000 11 H 5.216706 4.827006 2.106289 3.987813 1.079819 12 H 5.216401 4.825771 2.105852 3.986835 1.079668 13 H 4.790985 5.184536 2.084799 4.207439 1.083723 14 Cl 4.996089 6.402464 3.739491 5.422843 3.402435 11 12 13 14 11 H 0.000000 12 H 1.779296 0.000000 13 H 1.778312 1.778733 0.000000 14 Cl 4.017360 4.013297 2.379022 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.016041 0.712120 0.002350 2 6 0 -0.325166 -0.717636 -0.003698 3 6 0 -1.461323 -1.435220 -0.001609 4 1 0 -2.579599 1.613682 0.005085 5 1 0 0.718300 -0.978592 -0.005657 6 1 0 -1.621477 -2.484271 -0.002092 7 1 0 -3.487818 -0.749568 0.004541 8 7 0 -0.702452 0.626220 -0.001090 9 7 0 -2.517582 -0.517935 0.002191 10 6 0 0.255518 1.771431 -0.001895 11 1 0 0.092030 2.362166 -0.890891 12 1 0 0.094577 2.360625 0.888403 13 1 0 1.253264 1.348404 -0.004202 14 17 0 2.903120 -0.365565 0.001542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4556357 1.0279380 0.8396725 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.6952579197 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.01D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000378 0.000110 0.000280 Ang= 0.06 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6351248. 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(RHF) = -720.261496965 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104840 -0.000084064 -0.000019877 2 6 0.000059984 -0.000075900 -0.000020673 3 6 0.000052742 0.000112527 -0.000010854 4 1 0.000004603 -0.000006003 0.000012888 5 1 0.000044404 0.000150857 -0.000025307 6 1 -0.000013221 -0.000020054 0.000013222 7 1 0.000004040 0.000014115 0.000000403 8 7 0.000048736 0.000121334 0.000045466 9 7 -0.000021908 -0.000131572 0.000017616 10 6 0.000125597 -0.000067174 0.000157698 11 1 0.000061596 -0.000013720 -0.000034748 12 1 -0.000066507 -0.000025071 -0.000039394 13 1 -0.000194715 0.000075342 -0.000128837 14 17 -0.000000512 -0.000050616 0.000032397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194715 RMS 0.000073740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165480 RMS 0.000041980 Search for a local minimum. Step number 22 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 DE= -5.65D-06 DEPred=-6.90D-06 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 2.7052D+00 4.2468D-01 Trust test= 8.19D-01 RLast= 1.42D-01 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00051 0.00143 0.01120 0.01265 0.01499 Eigenvalues --- 0.01549 0.01600 0.01748 0.02646 0.04642 Eigenvalues --- 0.06253 0.07302 0.07672 0.10834 0.12271 Eigenvalues --- 0.14521 0.16005 0.16041 0.16471 0.17169 Eigenvalues --- 0.22705 0.26525 0.32606 0.35368 0.35575 Eigenvalues --- 0.36552 0.37324 0.37557 0.38027 0.38058 Eigenvalues --- 0.38289 0.38568 0.42642 0.47774 0.51616 Eigenvalues --- 0.63586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.31362707D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84101 0.30063 -0.07495 0.00481 -0.20668 RFO-DIIS coefs: 0.41908 -0.51095 0.22706 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00468077 RMS(Int)= 0.00029204 Iteration 2 RMS(Cart)= 0.00002337 RMS(Int)= 0.00028911 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00028911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00918 -0.00001 0.00000 -0.00001 -0.00002 2.00916 R2 2.48763 -0.00011 0.00002 -0.00024 -0.00017 2.48746 R3 2.51026 0.00004 -0.00002 0.00012 0.00003 2.51030 R4 2.53940 -0.00002 -0.00003 0.00000 -0.00001 2.53939 R5 2.03260 -0.00009 -0.00003 -0.00019 -0.00030 2.03229 R6 2.63771 -0.00002 0.00002 -0.00001 0.00015 2.63785 R7 2.00539 0.00001 0.00000 0.00002 0.00002 2.00541 R8 2.64366 -0.00012 0.00001 -0.00023 -0.00031 2.64335 R9 4.28818 0.00004 -0.00071 0.00041 -0.00041 4.28776 R10 1.88501 0.00001 0.00000 0.00000 0.00000 1.88501 R11 2.82147 0.00002 0.00007 -0.00010 0.00009 2.82155 R12 2.04056 -0.00004 -0.00006 -0.00003 -0.00008 2.04048 R13 2.04028 0.00003 -0.00004 0.00011 0.00007 2.04035 R14 2.04794 0.00005 -0.00032 0.00031 0.00005 2.04799 R15 4.49570 0.00002 0.00364 0.00047 0.00413 4.49983 A1 2.19476 -0.00001 0.00008 -0.00006 -0.00003 2.19473 A2 2.19577 -0.00002 -0.00004 -0.00003 -0.00012 2.19565 A3 1.89265 0.00003 -0.00004 0.00009 0.00015 1.89280 A4 2.33321 0.00002 -0.00009 0.00021 -0.00023 2.33298 A5 1.86041 0.00004 -0.00013 0.00027 0.00012 1.86053 A6 2.08956 -0.00006 0.00017 -0.00048 0.00012 2.08968 A7 2.28561 -0.00001 -0.00013 0.00004 -0.00012 2.28549 A8 1.86318 -0.00003 0.00012 -0.00022 -0.00005 1.86312 A9 2.13440 0.00004 0.00002 0.00018 0.00017 2.13457 A10 2.62296 0.00009 -0.00117 0.00063 0.00004 2.62300 A11 1.90980 -0.00004 0.00009 -0.00022 -0.00024 1.90956 A12 2.20210 0.00004 -0.00004 0.00011 -0.00041 2.20169 A13 2.17128 0.00001 -0.00005 0.00011 0.00065 2.17193 A14 1.89873 0.00000 -0.00004 0.00009 0.00003 1.89876 A15 2.19231 -0.00001 -0.00003 -0.00006 -0.00008 2.19223 A16 2.19215 0.00001 0.00007 -0.00003 0.00005 2.19220 A17 1.89961 -0.00008 -0.00033 -0.00010 -0.00071 1.89889 A18 1.89916 0.00002 -0.00023 0.00030 -0.00005 1.89911 A19 1.86639 0.00011 0.00050 0.00038 0.00173 1.86813 A20 1.93667 0.00002 -0.00004 -0.00007 -0.00005 1.93662 A21 1.92963 0.00001 0.00079 0.00001 0.00097 1.93060 A22 1.93052 -0.00009 -0.00069 -0.00049 -0.00182 1.92870 A23 2.73812 -0.00017 -0.00413 -0.00051 -0.00375 2.73437 A24 1.07800 0.00002 0.00079 -0.00012 0.00108 1.07909 D1 3.14136 0.00000 0.00033 0.00015 0.00054 -3.14128 D2 -0.00005 0.00001 0.00067 0.00029 0.00097 0.00092 D3 0.00006 -0.00001 0.00013 -0.00010 0.00019 0.00026 D4 -3.14135 -0.00001 0.00047 0.00004 0.00062 -3.14073 D5 -3.14134 -0.00001 -0.00040 -0.00009 -0.00047 3.14138 D6 0.00010 -0.00001 0.00021 -0.00017 0.00010 0.00021 D7 -0.00004 0.00001 -0.00019 0.00016 -0.00012 -0.00016 D8 3.14140 0.00001 0.00042 0.00008 0.00045 -3.14133 D9 -0.00092 -0.00001 0.00123 0.00003 0.00150 0.00058 D10 3.14026 0.00000 0.00174 0.00022 0.00235 -3.14058 D11 -3.14113 -0.00001 -0.00060 -0.00009 -0.00074 3.14131 D12 0.00004 -0.00001 -0.00010 0.00010 0.00011 0.00015 D13 -3.13159 -0.00001 -0.01233 0.00007 -0.01249 3.13910 D14 0.00848 0.00000 -0.01031 0.00020 -0.01002 -0.00154 D15 -0.00007 0.00001 -0.00002 -0.00001 -0.00019 -0.00026 D16 3.14135 0.00001 -0.00036 -0.00014 -0.00061 3.14074 D17 -3.14051 0.00001 -0.00155 -0.00011 -0.00206 3.14062 D18 0.00090 0.00001 -0.00189 -0.00024 -0.00248 -0.00157 D19 -0.00001 0.00000 0.00018 -0.00016 0.00001 0.00000 D20 -3.14145 0.00000 -0.00043 -0.00008 -0.00057 3.14117 D21 3.14121 0.00000 0.00062 0.00001 0.00077 -3.14121 D22 -0.00023 0.00000 0.00001 0.00009 0.00019 -0.00004 D23 -0.01027 0.00000 0.00779 -0.00006 0.00836 -0.00191 D24 -1.05744 0.00003 0.01237 0.00015 0.01240 -1.04504 D25 1.05507 0.00002 0.01199 0.00018 0.01187 1.06694 D26 3.14081 -0.00001 0.01133 -0.00003 0.01066 -3.13171 D27 2.08436 0.00003 0.01276 0.00030 0.01289 2.09725 D28 -2.08632 0.00002 0.01238 0.00034 0.01236 -2.07395 D29 -0.00057 0.00000 0.01172 0.00013 0.01115 0.01058 D30 -0.01122 0.00000 -0.01975 0.00013 -0.01977 -0.03099 D31 -2.07668 0.00001 -0.02008 0.00002 -0.02047 -2.09715 D32 2.05418 0.00004 -0.02010 0.00045 -0.01980 2.03438 D33 0.01338 0.00000 0.01279 -0.00017 0.01264 0.02602 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.014795 0.001800 NO RMS Displacement 0.004681 0.001200 NO Predicted change in Energy=-6.153020D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730975 1.406657 -0.073559 2 6 0 -1.442456 -0.685952 0.057613 3 6 0 -0.099054 -0.715810 0.045392 4 1 0 -0.712812 2.467851 -0.136324 5 1 0 -2.201663 -1.445757 0.111246 6 1 0 0.578908 -1.531177 0.086902 7 1 0 1.283615 0.912792 -0.064980 8 7 0 -1.812193 0.657945 -0.018221 9 7 0 0.332928 0.612023 -0.037637 10 6 0 -3.223185 1.146023 -0.033518 11 1 0 -3.375632 1.796324 0.814880 12 1 0 -3.399651 1.671875 -0.959858 13 1 0 -3.861848 0.273147 0.035144 14 17 0 -4.389269 -2.044825 0.172921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.214141 0.000000 3 C 2.217733 1.343789 0.000000 4 H 1.063204 3.242909 3.247371 0.000000 5 H 3.214551 1.075443 2.226684 4.194555 0.000000 6 H 3.220623 2.191159 1.061216 4.208396 2.781990 7 H 2.074259 3.162668 2.139229 2.531604 4.212003 8 N 1.316306 1.395892 2.196837 2.120930 2.143364 9 N 1.328392 2.201318 1.398801 2.132465 3.268146 10 C 2.506121 2.556449 3.637698 2.838973 2.789585 11 H 2.816979 3.236096 4.199868 2.906259 3.519147 12 H 2.824481 3.228809 4.195892 2.920768 3.507430 13 H 3.331520 2.602658 3.890598 3.842206 2.390948 14 Cl 5.035533 3.247082 4.493160 5.828911 2.268987 6 7 8 9 10 6 H 0.000000 7 H 2.548070 0.000000 8 N 3.243559 3.106631 0.000000 9 N 2.160862 0.997504 2.145701 0.000000 10 C 4.651647 4.512940 1.493102 3.595986 0.000000 11 H 5.219253 4.823211 2.105779 3.985320 1.079774 12 H 5.213845 4.828042 2.105886 3.988223 1.079707 13 H 4.793598 5.186034 2.086145 4.209071 1.083752 14 Cl 4.995400 6.402007 3.739361 5.422391 3.403510 11 12 13 14 11 H 0.000000 12 H 1.779258 0.000000 13 H 1.778894 1.777666 0.000000 14 Cl 4.024177 4.009538 2.381207 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015905 0.711712 -0.001247 2 6 0 -0.324915 -0.717611 0.001263 3 6 0 -1.460906 -1.435451 0.000912 4 1 0 -2.579751 1.613088 -0.002609 5 1 0 0.718395 -0.978535 0.001528 6 1 0 -1.620693 -2.484569 0.001272 7 1 0 -3.487414 -0.750208 -0.001622 8 7 0 -0.702375 0.626277 0.000088 9 7 0 -2.517205 -0.518459 -0.000676 10 6 0 0.254754 1.772251 0.001072 11 1 0 0.084968 2.368163 -0.883221 12 1 0 0.098292 2.355766 0.895944 13 1 0 1.253552 1.351733 -0.008152 14 17 0 2.903032 -0.365622 -0.000648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4532896 1.0281033 0.8396978 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.6908919151 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.01D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000140 -0.000038 -0.000071 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=6351248. 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(RHF) = -720.261497041 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015793 0.000036275 -0.000038761 2 6 0.000029039 -0.000053129 0.000009655 3 6 -0.000014707 0.000052945 0.000015278 4 1 0.000006313 0.000002547 -0.000008996 5 1 -0.000055635 0.000088664 -0.000043856 6 1 -0.000013891 -0.000009908 -0.000004441 7 1 0.000005281 0.000014120 -0.000003958 8 7 -0.000025418 -0.000108954 0.000019247 9 7 0.000012154 -0.000012695 0.000021581 10 6 0.000056787 0.000041267 0.000065599 11 1 -0.000033544 -0.000017562 -0.000015629 12 1 0.000004499 0.000034805 -0.000018285 13 1 0.000056119 -0.000056371 -0.000024049 14 17 -0.000011204 -0.000012003 0.000026615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108954 RMS 0.000037052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069489 RMS 0.000022256 Search for a local minimum. Step number 23 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 DE= -7.63D-08 DEPred=-6.15D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 5.10D-02 DXMaxT set to 1.61D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00056 0.00120 0.01120 0.01264 0.01500 Eigenvalues --- 0.01524 0.01642 0.01772 0.02696 0.04606 Eigenvalues --- 0.06205 0.07261 0.07644 0.10813 0.12273 Eigenvalues --- 0.14237 0.15551 0.16021 0.16078 0.16816 Eigenvalues --- 0.22390 0.26846 0.32452 0.34892 0.35662 Eigenvalues --- 0.36379 0.37299 0.37539 0.38027 0.38053 Eigenvalues --- 0.38280 0.38571 0.42599 0.47110 0.51752 Eigenvalues --- 0.63507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-8.69453283D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.92691 -0.18559 -1.27801 0.41171 0.12498 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00248453 RMS(Int)= 0.00001318 Iteration 2 RMS(Cart)= 0.00001479 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00916 0.00000 0.00000 0.00000 0.00000 2.00917 R2 2.48746 0.00001 -0.00017 0.00023 0.00006 2.48751 R3 2.51030 0.00000 0.00012 -0.00007 0.00004 2.51034 R4 2.53939 -0.00001 -0.00003 0.00002 -0.00001 2.53939 R5 2.03229 -0.00002 0.00006 -0.00005 0.00002 2.03231 R6 2.63785 -0.00006 -0.00021 0.00004 -0.00017 2.63769 R7 2.00541 0.00000 0.00001 -0.00002 -0.00001 2.00540 R8 2.64335 0.00001 0.00007 -0.00002 0.00005 2.64340 R9 4.28776 -0.00001 -0.00040 0.00018 -0.00022 4.28754 R10 1.88501 0.00001 0.00006 -0.00006 0.00000 1.88501 R11 2.82155 -0.00005 -0.00017 -0.00004 -0.00022 2.82134 R12 2.04048 -0.00002 -0.00006 0.00001 -0.00004 2.04043 R13 2.04035 0.00003 0.00011 -0.00004 0.00007 2.04042 R14 2.04799 0.00001 0.00021 -0.00008 0.00012 2.04811 R15 4.49983 -0.00001 -0.00240 0.00086 -0.00155 4.49828 A1 2.19473 0.00002 -0.00003 0.00017 0.00014 2.19488 A2 2.19565 0.00000 0.00008 -0.00009 -0.00001 2.19564 A3 1.89280 -0.00002 -0.00005 -0.00008 -0.00013 1.89267 A4 2.33298 0.00005 0.00042 0.00032 0.00075 2.33372 A5 1.86053 -0.00002 0.00019 -0.00028 -0.00009 1.86044 A6 2.08968 -0.00003 -0.00061 -0.00005 -0.00065 2.08902 A7 2.28549 -0.00003 0.00013 -0.00026 -0.00013 2.28537 A8 1.86312 0.00002 -0.00021 0.00027 0.00006 1.86319 A9 2.13457 0.00001 0.00007 -0.00001 0.00006 2.13463 A10 2.62300 0.00007 0.00095 0.00031 0.00126 2.62426 A11 1.90956 0.00003 0.00002 0.00016 0.00018 1.90974 A12 2.20169 -0.00003 0.00044 -0.00004 0.00040 2.20209 A13 2.17193 0.00000 -0.00046 -0.00012 -0.00058 2.17135 A14 1.89876 -0.00002 0.00005 -0.00007 -0.00002 1.89874 A15 2.19223 0.00000 -0.00001 -0.00006 -0.00007 2.19216 A16 2.19220 0.00002 -0.00004 0.00012 0.00009 2.19229 A17 1.89889 0.00005 0.00025 0.00015 0.00041 1.89930 A18 1.89911 0.00000 0.00043 -0.00033 0.00010 1.89921 A19 1.86813 -0.00004 -0.00091 0.00025 -0.00068 1.86745 A20 1.93662 -0.00001 -0.00006 0.00004 -0.00002 1.93660 A21 1.93060 -0.00001 -0.00074 0.00009 -0.00064 1.92996 A22 1.92870 0.00002 0.00100 -0.00020 0.00081 1.92950 A23 2.73437 0.00006 0.00218 -0.00025 0.00190 2.73627 A24 1.07909 -0.00006 -0.00094 -0.00014 -0.00109 1.07800 D1 -3.14128 -0.00001 -0.00036 0.00014 -0.00022 -3.14150 D2 0.00092 0.00000 -0.00069 0.00005 -0.00063 0.00029 D3 0.00026 -0.00001 -0.00016 -0.00006 -0.00022 0.00004 D4 -3.14073 -0.00001 -0.00049 -0.00015 -0.00063 -3.14136 D5 3.14138 0.00001 0.00037 -0.00020 0.00017 3.14154 D6 0.00021 0.00000 -0.00019 0.00003 -0.00016 0.00004 D7 -0.00016 0.00001 0.00017 0.00000 0.00017 0.00001 D8 -3.14133 0.00000 -0.00039 0.00023 -0.00016 -3.14149 D9 0.00058 0.00000 -0.00038 -0.00008 -0.00046 0.00013 D10 -3.14058 0.00000 -0.00087 0.00015 -0.00072 -3.14130 D11 3.14131 0.00000 0.00051 -0.00032 0.00019 3.14150 D12 0.00015 0.00000 0.00001 -0.00009 -0.00008 0.00007 D13 3.13910 -0.00001 0.00100 -0.00004 0.00096 3.14006 D14 -0.00154 -0.00001 0.00002 0.00023 0.00025 -0.00129 D15 -0.00026 0.00001 0.00009 0.00009 0.00018 -0.00007 D16 3.14074 0.00000 0.00041 0.00018 0.00059 3.14133 D17 3.14062 0.00001 0.00083 -0.00011 0.00072 3.14134 D18 -0.00157 0.00000 0.00115 -0.00002 0.00113 -0.00044 D19 0.00000 0.00000 -0.00011 0.00006 -0.00005 -0.00005 D20 3.14117 0.00000 0.00045 -0.00017 0.00027 3.14144 D21 -3.14121 -0.00001 -0.00056 0.00027 -0.00029 -3.14150 D22 -0.00004 0.00000 0.00000 0.00003 0.00004 0.00000 D23 -0.00191 0.00001 0.00195 -0.00016 0.00179 -0.00012 D24 -1.04504 -0.00002 -0.00720 0.00028 -0.00692 -1.05196 D25 1.06694 -0.00001 -0.00686 0.00022 -0.00663 1.06031 D26 -3.13171 -0.00001 -0.00595 -0.00005 -0.00600 -3.13771 D27 2.09725 -0.00001 -0.00757 0.00018 -0.00740 2.08985 D28 -2.07395 0.00000 -0.00723 0.00012 -0.00711 -2.08106 D29 0.01058 0.00000 -0.00632 -0.00015 -0.00647 0.00410 D30 -0.03099 0.00001 0.01881 0.00037 0.01918 -0.01181 D31 -2.09715 -0.00001 0.01945 -0.00001 0.01944 -2.07771 D32 2.03438 0.00000 0.01934 0.00001 0.01935 2.05373 D33 0.02602 -0.00001 -0.01601 -0.00026 -0.01626 0.00976 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.009960 0.001800 NO RMS Displacement 0.002492 0.001200 NO Predicted change in Energy=-2.634142D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730720 1.406817 -0.074978 2 6 0 -1.442544 -0.685617 0.058636 3 6 0 -0.099150 -0.715646 0.046397 4 1 0 -0.712380 2.467928 -0.139092 5 1 0 -2.202419 -1.444749 0.112560 6 1 0 0.578612 -1.531140 0.088587 7 1 0 1.283787 0.912676 -0.066075 8 7 0 -1.811978 0.658192 -0.018585 9 7 0 0.333076 0.612041 -0.038136 10 6 0 -3.223038 1.145735 -0.033568 11 1 0 -3.377686 1.791094 0.818169 12 1 0 -3.398272 1.676661 -0.957287 13 1 0 -3.860886 0.271792 0.029874 14 17 0 -4.389690 -2.044669 0.173499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.214232 0.000000 3 C 2.217760 1.343785 0.000000 4 H 1.063205 3.243006 3.247400 0.000000 5 H 3.214420 1.075453 2.227041 4.194352 0.000000 6 H 3.220667 2.191091 1.061212 4.208449 2.782476 7 H 2.074245 3.162748 2.139299 2.531565 4.212244 8 N 1.316336 1.395804 2.196687 2.121034 2.142896 9 N 1.328415 2.201388 1.398828 2.132484 3.268307 10 C 2.506298 2.555878 3.637280 2.839496 2.788122 11 H 2.819896 3.233538 4.198593 2.911754 3.514231 12 H 2.822609 3.230686 4.196990 2.917115 3.509678 13 H 3.331249 2.601123 3.889212 3.842481 2.388276 14 Cl 5.036125 3.247443 4.493461 5.829568 2.268870 6 7 8 9 10 6 H 0.000000 7 H 2.548221 0.000000 8 N 3.243391 3.106571 0.000000 9 N 2.160919 0.997504 2.145640 0.000000 10 C 4.651142 4.512964 1.492987 3.595942 0.000000 11 H 5.217454 4.825230 2.105960 3.986626 1.079750 12 H 5.215309 4.826967 2.105889 3.987632 1.079744 13 H 4.791989 5.185326 2.085588 4.208292 1.083814 14 Cl 4.995493 6.402471 3.739913 5.422861 3.403326 11 12 13 14 11 H 0.000000 12 H 1.779259 0.000000 13 H 1.778531 1.778245 0.000000 14 Cl 4.019058 4.013712 2.380389 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.016233 0.711770 -0.000517 2 6 0 -0.325007 -0.717417 0.000614 3 6 0 -1.460937 -1.435345 0.000388 4 1 0 -2.580201 1.613072 -0.001088 5 1 0 0.718528 -0.977482 0.000911 6 1 0 -1.620509 -2.484492 0.000553 7 1 0 -3.487584 -0.750290 -0.000814 8 7 0 -0.702674 0.626322 0.000091 9 7 0 -2.517388 -0.518486 -0.000369 10 6 0 0.254853 1.771814 0.000452 11 1 0 0.089852 2.364057 -0.887176 12 1 0 0.094662 2.359353 0.892070 13 1 0 1.253274 1.350155 -0.003082 14 17 0 2.903316 -0.365539 -0.000297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4546529 1.0278997 0.8396103 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.6909535262 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.01D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000099 0.000030 -0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=6351248. 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(RHF) = -720.261497701 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035198 -0.000023939 0.000000399 2 6 0.000035036 0.000019596 -0.000011130 3 6 0.000015259 -0.000003023 0.000011820 4 1 -0.000003842 -0.000000580 -0.000001912 5 1 0.000010347 0.000005426 -0.000004192 6 1 0.000002218 -0.000002688 -0.000001369 7 1 0.000010257 -0.000000615 -0.000001134 8 7 0.000006921 0.000021993 0.000012905 9 7 -0.000024254 -0.000028056 -0.000001219 10 6 0.000006466 -0.000004103 0.000014558 11 1 0.000005438 -0.000002266 0.000000352 12 1 -0.000009489 -0.000000334 0.000001103 13 1 -0.000017303 0.000038329 -0.000030224 14 17 -0.000001856 -0.000019741 0.000010043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038329 RMS 0.000015330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041711 RMS 0.000010326 Search for a local minimum. Step number 24 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 DE= -6.60D-07 DEPred=-2.63D-07 R= 2.51D+00 Trust test= 2.51D+00 RLast= 4.10D-02 DXMaxT set to 1.61D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00043 0.00092 0.01120 0.01268 0.01462 Eigenvalues --- 0.01500 0.01576 0.01769 0.02480 0.04617 Eigenvalues --- 0.05977 0.07077 0.07598 0.10544 0.12222 Eigenvalues --- 0.12730 0.14883 0.16019 0.16059 0.17234 Eigenvalues --- 0.22378 0.27207 0.32439 0.34621 0.35764 Eigenvalues --- 0.36443 0.37290 0.37558 0.38029 0.38056 Eigenvalues --- 0.38279 0.38576 0.42117 0.46478 0.52038 Eigenvalues --- 0.63276 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.94357944D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.33798 -0.17583 -0.14202 -0.02013 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046537 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00917 0.00000 0.00000 0.00000 0.00000 2.00916 R2 2.48751 -0.00004 -0.00001 -0.00007 -0.00008 2.48743 R3 2.51034 0.00002 0.00002 0.00001 0.00003 2.51037 R4 2.53939 -0.00001 0.00000 -0.00002 -0.00002 2.53937 R5 2.03231 -0.00001 -0.00003 -0.00001 -0.00003 2.03228 R6 2.63769 0.00001 -0.00004 0.00004 0.00000 2.63769 R7 2.00540 0.00000 0.00000 0.00001 0.00001 2.00541 R8 2.64340 -0.00003 -0.00002 -0.00005 -0.00006 2.64334 R9 4.28754 0.00001 -0.00011 0.00006 -0.00004 4.28750 R10 1.88501 0.00001 0.00000 0.00004 0.00003 1.88504 R11 2.82134 0.00001 -0.00006 0.00007 0.00000 2.82134 R12 2.04043 0.00000 -0.00003 0.00002 -0.00001 2.04042 R13 2.04042 0.00000 0.00003 -0.00003 0.00001 2.04043 R14 2.04811 -0.00001 0.00005 -0.00006 -0.00001 2.04810 R15 4.49828 0.00002 -0.00011 0.00017 0.00006 4.49834 A1 2.19488 -0.00001 0.00004 -0.00005 -0.00001 2.19487 A2 2.19564 0.00000 -0.00001 0.00000 -0.00001 2.19563 A3 1.89267 0.00001 -0.00003 0.00005 0.00002 1.89269 A4 2.33372 -0.00001 0.00022 -0.00010 0.00012 2.33384 A5 1.86044 0.00002 -0.00001 0.00008 0.00007 1.86051 A6 2.08902 -0.00001 -0.00021 0.00002 -0.00019 2.08883 A7 2.28537 0.00001 -0.00005 0.00006 0.00001 2.28538 A8 1.86319 -0.00002 0.00001 -0.00007 -0.00006 1.86313 A9 2.13463 0.00001 0.00004 0.00001 0.00005 2.13468 A10 2.62426 0.00000 0.00041 -0.00013 0.00029 2.62454 A11 1.90974 -0.00002 0.00003 -0.00009 -0.00006 1.90969 A12 2.20209 0.00000 0.00009 -0.00002 0.00007 2.20216 A13 2.17135 0.00002 -0.00012 0.00011 -0.00001 2.17133 A14 1.89874 0.00001 0.00000 0.00002 0.00002 1.89876 A15 2.19216 0.00000 -0.00003 0.00003 -0.00001 2.19215 A16 2.19229 -0.00001 0.00003 -0.00005 -0.00002 2.19227 A17 1.89930 -0.00001 0.00005 -0.00006 -0.00001 1.89929 A18 1.89921 0.00001 0.00004 0.00005 0.00009 1.89930 A19 1.86745 0.00001 -0.00004 0.00005 0.00001 1.86745 A20 1.93660 0.00000 -0.00001 0.00000 -0.00001 1.93659 A21 1.92996 0.00000 -0.00012 0.00002 -0.00010 1.92986 A22 1.92950 -0.00001 0.00008 -0.00006 0.00003 1.92953 A23 2.73627 -0.00003 0.00024 -0.00018 0.00004 2.73631 A24 1.07800 0.00002 -0.00024 0.00013 -0.00012 1.07788 D1 -3.14150 0.00000 0.00000 -0.00008 -0.00008 -3.14157 D2 0.00029 0.00000 -0.00011 0.00000 -0.00011 0.00019 D3 0.00004 0.00000 -0.00004 -0.00001 -0.00005 -0.00002 D4 -3.14136 0.00000 -0.00015 0.00007 -0.00008 -3.14144 D5 3.14154 0.00000 -0.00001 0.00005 0.00004 3.14159 D6 0.00004 0.00000 -0.00004 0.00005 0.00000 0.00005 D7 0.00001 0.00000 0.00004 -0.00002 0.00002 0.00003 D8 -3.14149 0.00000 0.00000 -0.00002 -0.00002 -3.14151 D9 0.00013 0.00000 0.00005 0.00011 0.00016 0.00029 D10 -3.14130 0.00000 0.00007 0.00003 0.00009 -3.14121 D11 3.14150 0.00000 -0.00002 0.00003 0.00001 3.14151 D12 0.00007 0.00000 -0.00001 -0.00004 -0.00006 0.00002 D13 3.14006 0.00000 -0.00143 0.00002 -0.00140 3.13866 D14 -0.00129 0.00000 -0.00134 0.00010 -0.00124 -0.00253 D15 -0.00007 0.00000 0.00003 0.00003 0.00007 0.00000 D16 3.14133 0.00000 0.00014 -0.00004 0.00010 3.14143 D17 3.14134 0.00000 -0.00003 -0.00003 -0.00005 3.14129 D18 -0.00044 0.00000 0.00007 -0.00010 -0.00003 -0.00047 D19 -0.00005 0.00000 -0.00001 0.00004 0.00002 -0.00003 D20 3.14144 0.00000 0.00002 0.00004 0.00006 3.14151 D21 -3.14150 0.00000 0.00000 -0.00003 -0.00003 -3.14153 D22 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 D23 -0.00012 0.00000 0.00190 -0.00005 0.00184 0.00173 D24 -1.05196 0.00000 -0.00090 -0.00001 -0.00091 -1.05287 D25 1.06031 0.00000 -0.00086 -0.00001 -0.00087 1.05943 D26 -3.13771 0.00000 -0.00077 -0.00003 -0.00079 -3.13850 D27 2.08985 0.00000 -0.00102 0.00008 -0.00094 2.08891 D28 -2.08106 0.00000 -0.00098 0.00007 -0.00091 -2.08197 D29 0.00410 0.00000 -0.00089 0.00006 -0.00082 0.00328 D30 -0.01181 0.00000 0.00455 0.00001 0.00456 -0.00726 D31 -2.07771 0.00000 0.00457 0.00004 0.00462 -2.07310 D32 2.05373 0.00001 0.00461 0.00007 0.00468 2.05841 D33 0.00976 0.00000 -0.00445 -0.00003 -0.00448 0.00529 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002106 0.001800 NO RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-3.964214D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730715 1.406799 -0.075012 2 6 0 -1.442501 -0.685576 0.058449 3 6 0 -0.099117 -0.715659 0.046403 4 1 0 -0.712352 2.467909 -0.139143 5 1 0 -2.202493 -1.444570 0.112324 6 1 0 0.578619 -1.531176 0.088631 7 1 0 1.283817 0.912646 -0.065911 8 7 0 -1.811965 0.658227 -0.018739 9 7 0 0.333085 0.612008 -0.038056 10 6 0 -3.223044 1.145716 -0.033767 11 1 0 -3.378015 1.790272 0.818513 12 1 0 -3.398078 1.677480 -0.957047 13 1 0 -3.860873 0.271699 0.028759 14 17 0 -4.389655 -2.044660 0.174596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.214155 0.000000 3 C 2.217766 1.343774 0.000000 4 H 1.063204 3.242934 3.247397 0.000000 5 H 3.214270 1.075436 2.227072 4.194192 0.000000 6 H 3.220689 2.191090 1.061216 4.208464 2.782561 7 H 2.074273 3.162686 2.139275 2.531580 4.212195 8 N 1.316294 1.395803 2.196737 2.120989 2.142765 9 N 1.328432 2.201304 1.398796 2.132493 3.268223 10 C 2.506306 2.555869 3.637315 2.839519 2.787911 11 H 2.820219 3.233224 4.198454 2.912397 3.513511 12 H 2.822424 3.231028 4.197281 2.916653 3.510010 13 H 3.331233 2.601112 3.889216 3.842488 2.388051 14 Cl 5.036141 3.247510 4.493484 5.829603 2.268847 6 7 8 9 10 6 H 0.000000 7 H 2.548225 0.000000 8 N 3.243441 3.106577 0.000000 9 N 2.160919 0.997522 2.145635 0.000000 10 C 4.651169 4.512997 1.492988 3.595958 0.000000 11 H 5.217250 4.825465 2.105951 3.986764 1.079746 12 H 5.215653 4.826928 2.105956 3.987650 1.079748 13 H 4.791977 5.185326 2.085590 4.208273 1.083808 14 Cl 4.995479 6.402483 3.739981 5.422857 3.403365 11 12 13 14 11 H 0.000000 12 H 1.779252 0.000000 13 H 1.778461 1.778261 0.000000 14 Cl 4.018053 4.014744 2.380420 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.016228 0.711761 -0.000778 2 6 0 -0.325063 -0.717378 0.001086 3 6 0 -1.460945 -1.435363 0.000546 4 1 0 -2.580221 1.613046 -0.001596 5 1 0 0.718501 -0.977256 0.001686 6 1 0 -1.620474 -2.484520 0.000808 7 1 0 -3.487577 -0.750341 -0.001351 8 7 0 -0.702708 0.626366 0.000236 9 7 0 -2.517366 -0.518520 -0.000653 10 6 0 0.254855 1.771830 0.000665 11 1 0 0.090749 2.363385 -0.887582 12 1 0 0.093888 2.360103 0.891664 13 1 0 1.253263 1.350147 -0.001673 14 17 0 2.903334 -0.365564 -0.000480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4545578 1.0278930 0.8396026 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.6913168559 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.01D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000006 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6351248. 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(RHF) = -720.261497747 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004598 0.000012775 0.000002185 2 6 -0.000015332 0.000001927 -0.000000258 3 6 -0.000002645 -0.000006234 0.000002900 4 1 0.000000160 0.000000849 0.000000327 5 1 0.000016297 -0.000022347 0.000004377 6 1 0.000000260 0.000000628 -0.000000018 7 1 -0.000007834 -0.000002716 0.000000187 8 7 0.000005405 -0.000006486 -0.000003424 9 7 0.000007640 0.000009962 -0.000005866 10 6 0.000000804 -0.000002310 0.000006941 11 1 0.000004419 -0.000001269 0.000002277 12 1 0.000004780 -0.000000197 0.000000449 13 1 -0.000017184 0.000033285 -0.000013000 14 17 -0.000001367 -0.000017866 0.000002923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033285 RMS 0.000009280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024929 RMS 0.000006527 Search for a local minimum. Step number 25 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 DE= -4.62D-08 DEPred=-3.96D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 9.79D-03 DXMaxT set to 1.61D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00036 0.00096 0.01120 0.01268 0.01383 Eigenvalues --- 0.01500 0.01578 0.01772 0.02405 0.04636 Eigenvalues --- 0.05934 0.07032 0.07582 0.10487 0.12000 Eigenvalues --- 0.12620 0.14933 0.16018 0.16051 0.17584 Eigenvalues --- 0.22365 0.28190 0.32516 0.34762 0.35717 Eigenvalues --- 0.36426 0.37296 0.37569 0.38034 0.38060 Eigenvalues --- 0.38304 0.38640 0.42610 0.50399 0.52235 Eigenvalues --- 0.63477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.27050200D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15617 -0.10664 -0.04954 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018018 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00916 0.00000 0.00000 0.00000 0.00000 2.00916 R2 2.48743 0.00001 -0.00001 0.00001 0.00000 2.48743 R3 2.51037 0.00000 0.00001 0.00000 0.00000 2.51038 R4 2.53937 0.00000 0.00000 0.00000 0.00000 2.53937 R5 2.03228 0.00000 0.00000 -0.00001 -0.00001 2.03227 R6 2.63769 0.00001 -0.00001 0.00002 0.00001 2.63770 R7 2.00541 0.00000 0.00000 0.00000 0.00000 2.00541 R8 2.64334 0.00001 -0.00001 0.00000 -0.00001 2.64333 R9 4.28750 0.00000 -0.00002 -0.00005 -0.00007 4.28743 R10 1.88504 -0.00001 0.00001 -0.00001 0.00000 1.88504 R11 2.82134 0.00000 -0.00001 0.00001 0.00000 2.82134 R12 2.04042 0.00000 0.00000 -0.00001 -0.00001 2.04041 R13 2.04043 0.00000 0.00000 0.00000 0.00001 2.04044 R14 2.04810 0.00000 0.00000 -0.00001 0.00000 2.04810 R15 4.49834 0.00002 -0.00007 0.00035 0.00029 4.49863 A1 2.19487 0.00000 0.00001 0.00001 0.00001 2.19488 A2 2.19563 0.00000 0.00000 -0.00001 -0.00001 2.19562 A3 1.89269 0.00000 0.00000 0.00000 0.00000 1.89269 A4 2.33384 0.00000 0.00006 -0.00002 0.00004 2.33388 A5 1.86051 -0.00001 0.00001 -0.00002 -0.00002 1.86049 A6 2.08883 0.00001 -0.00006 0.00004 -0.00002 2.08881 A7 2.28538 0.00000 0.00000 -0.00002 -0.00002 2.28536 A8 1.86313 0.00000 -0.00001 0.00002 0.00002 1.86314 A9 2.13468 0.00000 0.00001 0.00000 0.00001 2.13469 A10 2.62454 -0.00002 0.00011 -0.00002 0.00009 2.62463 A11 1.90969 0.00001 0.00000 0.00001 0.00001 1.90970 A12 2.20216 -0.00001 0.00003 -0.00005 -0.00002 2.20214 A13 2.17133 0.00001 -0.00003 0.00004 0.00001 2.17134 A14 1.89876 0.00000 0.00000 -0.00001 0.00000 1.89876 A15 2.19215 0.00000 0.00000 0.00000 0.00000 2.19215 A16 2.19227 0.00000 0.00000 0.00001 0.00001 2.19228 A17 1.89929 -0.00001 0.00002 -0.00005 -0.00003 1.89926 A18 1.89930 -0.00001 0.00002 -0.00003 -0.00001 1.89929 A19 1.86745 0.00001 -0.00003 0.00008 0.00005 1.86750 A20 1.93659 0.00000 0.00000 0.00001 0.00000 1.93660 A21 1.92986 0.00000 -0.00005 0.00002 -0.00002 1.92984 A22 1.92953 0.00000 0.00004 -0.00004 0.00001 1.92954 A23 2.73631 -0.00002 0.00010 -0.00022 -0.00012 2.73620 A24 1.07788 0.00002 -0.00007 0.00007 -0.00001 1.07788 D1 -3.14157 0.00000 -0.00002 0.00002 0.00000 -3.14158 D2 0.00019 0.00000 -0.00005 0.00003 -0.00001 0.00017 D3 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00003 D4 -3.14144 0.00000 -0.00004 0.00002 -0.00003 -3.14147 D5 3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14158 D6 0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00003 D7 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 D8 -3.14151 0.00000 -0.00001 0.00001 0.00000 -3.14151 D9 0.00029 0.00000 0.00000 0.00001 0.00001 0.00030 D10 -3.14121 0.00000 -0.00002 0.00001 -0.00001 -3.14122 D11 3.14151 0.00000 0.00001 -0.00001 0.00000 3.14152 D12 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 D13 3.13866 0.00000 -0.00017 0.00005 -0.00012 3.13854 D14 -0.00253 0.00000 -0.00018 0.00007 -0.00011 -0.00264 D15 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 D16 3.14143 0.00000 0.00004 -0.00001 0.00003 3.14146 D17 3.14129 0.00000 0.00003 -0.00001 0.00002 3.14130 D18 -0.00047 0.00000 0.00005 -0.00002 0.00003 -0.00044 D19 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D20 3.14151 0.00000 0.00002 -0.00001 0.00001 3.14152 D21 -3.14153 0.00000 -0.00002 0.00001 -0.00001 -3.14154 D22 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D23 0.00173 0.00000 0.00038 -0.00005 0.00033 0.00205 D24 -1.05287 0.00000 -0.00048 0.00003 -0.00046 -1.05333 D25 1.05943 0.00000 -0.00047 -0.00001 -0.00047 1.05896 D26 -3.13850 0.00000 -0.00042 -0.00002 -0.00044 -3.13894 D27 2.08891 0.00000 -0.00051 0.00004 -0.00047 2.08844 D28 -2.08197 0.00000 -0.00049 0.00001 -0.00049 -2.08246 D29 0.00328 0.00000 -0.00045 0.00000 -0.00045 0.00282 D30 -0.00726 0.00000 0.00166 0.00002 0.00168 -0.00557 D31 -2.07310 0.00000 0.00168 0.00002 0.00171 -2.07139 D32 2.05841 0.00000 0.00169 0.00002 0.00171 2.06012 D33 0.00529 0.00000 -0.00150 -0.00001 -0.00151 0.00377 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000848 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-1.126102D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0632 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3163 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3284 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3438 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0754 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3958 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0612 -DE/DX = 0.0 ! ! R8 R(3,9) 1.3988 -DE/DX = 0.0 ! ! R9 R(5,14) 2.2688 -DE/DX = 0.0 ! ! R10 R(7,9) 0.9975 -DE/DX = 0.0 ! ! R11 R(8,10) 1.493 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0797 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0797 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(13,14) 2.3804 -DE/DX = 0.0 ! ! A1 A(4,1,8) 125.7566 -DE/DX = 0.0 ! ! A2 A(4,1,9) 125.8003 -DE/DX = 0.0 ! ! A3 A(8,1,9) 108.4431 -DE/DX = 0.0 ! ! A4 A(3,2,5) 133.7194 -DE/DX = 0.0 ! ! A5 A(3,2,8) 106.5993 -DE/DX = 0.0 ! ! A6 A(5,2,8) 119.6813 -DE/DX = 0.0 ! ! A7 A(2,3,6) 130.9426 -DE/DX = 0.0 ! ! A8 A(2,3,9) 106.7493 -DE/DX = 0.0 ! ! A9 A(6,3,9) 122.3081 -DE/DX = 0.0 ! ! A10 A(2,5,14) 150.3752 -DE/DX = 0.0 ! ! A11 A(1,8,2) 109.4171 -DE/DX = 0.0 ! ! A12 A(1,8,10) 126.1746 -DE/DX = 0.0 ! ! A13 A(2,8,10) 124.4082 -DE/DX = 0.0 ! ! A14 A(1,9,3) 108.7911 -DE/DX = 0.0 ! ! A15 A(1,9,7) 125.6011 -DE/DX = 0.0 ! ! A16 A(3,9,7) 125.6078 -DE/DX = 0.0 ! ! A17 A(8,10,11) 108.8216 -DE/DX = 0.0 ! ! A18 A(8,10,12) 108.8219 -DE/DX = 0.0 ! ! A19 A(8,10,13) 106.9972 -DE/DX = 0.0 ! ! A20 A(11,10,12) 110.9585 -DE/DX = 0.0 ! ! A21 A(11,10,13) 110.5727 -DE/DX = 0.0 ! ! A22 A(12,10,13) 110.5539 -DE/DX = 0.0 ! ! A23 A(10,13,14) 156.7793 -DE/DX = 0.0 ! ! A24 A(5,14,13) 61.7581 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -179.9989 -DE/DX = 0.0 ! ! D2 D(4,1,8,10) 0.0106 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) -0.001 -DE/DX = 0.0 ! ! D4 D(9,1,8,10) -179.9915 -DE/DX = 0.0 ! ! D5 D(4,1,9,3) 179.9996 -DE/DX = 0.0 ! ! D6 D(4,1,9,7) 0.0027 -DE/DX = 0.0 ! ! D7 D(8,1,9,3) 0.0017 -DE/DX = 0.0 ! ! D8 D(8,1,9,7) -179.9952 -DE/DX = 0.0 ! ! D9 D(5,2,3,6) 0.0165 -DE/DX = 0.0 ! ! D10 D(5,2,3,9) -179.9778 -DE/DX = 0.0 ! ! D11 D(8,2,3,6) 179.9954 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0011 -DE/DX = 0.0 ! ! D13 D(3,2,5,14) 179.8319 -DE/DX = 0.0 ! ! D14 D(8,2,5,14) -0.1449 -DE/DX = 0.0 ! ! D15 D(3,2,8,1) -0.0001 -DE/DX = 0.0 ! ! D16 D(3,2,8,10) 179.9906 -DE/DX = 0.0 ! ! D17 D(5,2,8,1) 179.9824 -DE/DX = 0.0 ! ! D18 D(5,2,8,10) -0.0269 -DE/DX = 0.0 ! ! D19 D(2,3,9,1) -0.0017 -DE/DX = 0.0 ! ! D20 D(2,3,9,7) 179.9951 -DE/DX = 0.0 ! ! D21 D(6,3,9,1) -179.9967 -DE/DX = 0.0 ! ! D22 D(6,3,9,7) 0.0002 -DE/DX = 0.0 ! ! D23 D(2,5,14,13) 0.0988 -DE/DX = 0.0 ! ! D24 D(1,8,10,11) -60.325 -DE/DX = 0.0 ! ! D25 D(1,8,10,12) 60.701 -DE/DX = 0.0 ! ! D26 D(1,8,10,13) -179.8231 -DE/DX = 0.0 ! ! D27 D(2,8,10,11) 119.6859 -DE/DX = 0.0 ! ! D28 D(2,8,10,12) -119.2881 -DE/DX = 0.0 ! ! D29 D(2,8,10,13) 0.1878 -DE/DX = 0.0 ! ! D30 D(8,10,13,14) -0.4159 -DE/DX = 0.0 ! ! D31 D(11,10,13,14) -118.7797 -DE/DX = 0.0 ! ! D32 D(12,10,13,14) 117.938 -DE/DX = 0.0 ! ! D33 D(10,13,14,5) 0.3029 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730715 1.406799 -0.075012 2 6 0 -1.442501 -0.685576 0.058449 3 6 0 -0.099117 -0.715659 0.046403 4 1 0 -0.712352 2.467909 -0.139143 5 1 0 -2.202493 -1.444570 0.112324 6 1 0 0.578619 -1.531176 0.088631 7 1 0 1.283817 0.912646 -0.065911 8 7 0 -1.811965 0.658227 -0.018739 9 7 0 0.333085 0.612008 -0.038056 10 6 0 -3.223044 1.145716 -0.033767 11 1 0 -3.378015 1.790272 0.818513 12 1 0 -3.398078 1.677480 -0.957047 13 1 0 -3.860873 0.271699 0.028759 14 17 0 -4.389655 -2.044660 0.174596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.214155 0.000000 3 C 2.217766 1.343774 0.000000 4 H 1.063204 3.242934 3.247397 0.000000 5 H 3.214270 1.075436 2.227072 4.194192 0.000000 6 H 3.220689 2.191090 1.061216 4.208464 2.782561 7 H 2.074273 3.162686 2.139275 2.531580 4.212195 8 N 1.316294 1.395803 2.196737 2.120989 2.142765 9 N 1.328432 2.201304 1.398796 2.132493 3.268223 10 C 2.506306 2.555869 3.637315 2.839519 2.787911 11 H 2.820219 3.233224 4.198454 2.912397 3.513511 12 H 2.822424 3.231028 4.197281 2.916653 3.510010 13 H 3.331233 2.601112 3.889216 3.842488 2.388051 14 Cl 5.036141 3.247510 4.493484 5.829603 2.268847 6 7 8 9 10 6 H 0.000000 7 H 2.548225 0.000000 8 N 3.243441 3.106577 0.000000 9 N 2.160919 0.997522 2.145635 0.000000 10 C 4.651169 4.512997 1.492988 3.595958 0.000000 11 H 5.217250 4.825465 2.105951 3.986764 1.079746 12 H 5.215653 4.826928 2.105956 3.987650 1.079748 13 H 4.791977 5.185326 2.085590 4.208273 1.083808 14 Cl 4.995479 6.402483 3.739981 5.422857 3.403365 11 12 13 14 11 H 0.000000 12 H 1.779252 0.000000 13 H 1.778461 1.778261 0.000000 14 Cl 4.018053 4.014744 2.380420 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.016228 0.711761 -0.000778 2 6 0 -0.325063 -0.717378 0.001086 3 6 0 -1.460945 -1.435363 0.000546 4 1 0 -2.580221 1.613046 -0.001596 5 1 0 0.718501 -0.977256 0.001686 6 1 0 -1.620474 -2.484520 0.000808 7 1 0 -3.487577 -0.750341 -0.001351 8 7 0 -0.702708 0.626366 0.000236 9 7 0 -2.517366 -0.518520 -0.000653 10 6 0 0.254855 1.771830 0.000665 11 1 0 0.090749 2.363385 -0.887582 12 1 0 0.093888 2.360103 0.891664 13 1 0 1.253263 1.350147 -0.001673 14 17 0 2.903334 -0.365564 -0.000480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4545578 1.0278930 0.8396026 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -103.89511 -15.64548 -15.63912 -11.36178 -11.27788 Alpha occ. eigenvalues -- -11.26143 -11.23475 -10.28367 -7.74638 -7.74608 Alpha occ. eigenvalues -- -7.74577 -1.46940 -1.30049 -1.11489 -1.03500 Alpha occ. eigenvalues -- -0.91523 -0.88694 -0.86160 -0.85376 -0.72100 Alpha occ. eigenvalues -- -0.71903 -0.69558 -0.65778 -0.64355 -0.62465 Alpha occ. eigenvalues -- -0.58405 -0.49321 -0.40821 -0.28085 -0.27932 Alpha occ. eigenvalues -- -0.27847 Alpha virt. eigenvalues -- 0.08910 0.16350 0.18721 0.23128 0.27033 Alpha virt. eigenvalues -- 0.27242 0.31335 0.32788 0.34079 0.34761 Alpha virt. eigenvalues -- 0.41922 0.43712 0.50065 0.52790 0.64742 Alpha virt. eigenvalues -- 0.82203 0.83965 0.84843 0.88447 0.90408 Alpha virt. eigenvalues -- 0.91182 0.93116 0.94844 0.98479 0.99347 Alpha virt. eigenvalues -- 1.00797 1.02063 1.05298 1.11379 1.15011 Alpha virt. eigenvalues -- 1.21868 1.26118 1.29275 1.29694 1.32883 Alpha virt. eigenvalues -- 1.35446 1.37257 1.41706 1.47414 1.48458 Alpha virt. eigenvalues -- 1.55397 1.60153 1.76825 1.89114 1.94168 Alpha virt. eigenvalues -- 2.01359 2.05822 2.23454 2.93857 3.02287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.666454 -0.140359 -0.136619 0.371101 0.000354 0.001745 2 C -0.140359 5.117227 0.597467 0.001602 0.254188 -0.016162 3 C -0.136619 0.597467 5.032010 0.001452 -0.008384 0.376043 4 H 0.371101 0.001602 0.001452 0.335400 0.000001 -0.000008 5 H 0.000354 0.254188 -0.008384 0.000001 0.258977 -0.000294 6 H 0.001745 -0.016162 0.376043 -0.000008 -0.000294 0.344134 7 H -0.019805 0.001787 -0.011344 -0.000679 -0.000016 -0.000343 8 N 0.359854 0.230842 -0.063056 -0.025356 -0.017014 0.002582 9 N 0.338225 -0.051796 0.196103 -0.026492 0.001616 -0.026046 10 C -0.038293 -0.027624 0.002036 0.000769 -0.000481 -0.000027 11 H -0.002592 0.000870 -0.000072 0.000215 0.000022 0.000001 12 H -0.002579 0.000857 -0.000071 0.000212 0.000021 0.000001 13 H 0.000960 -0.000395 0.000384 -0.000002 -0.001942 0.000002 14 Cl -0.000122 -0.040150 0.000771 0.000001 0.069407 0.000007 7 8 9 10 11 12 1 C -0.019805 0.359854 0.338225 -0.038293 -0.002592 -0.002579 2 C 0.001787 0.230842 -0.051796 -0.027624 0.000870 0.000857 3 C -0.011344 -0.063056 0.196103 0.002036 -0.000072 -0.000071 4 H -0.000679 -0.025356 -0.026492 0.000769 0.000215 0.000212 5 H -0.000016 -0.017014 0.001616 -0.000481 0.000022 0.000021 6 H -0.000343 0.002582 -0.026046 -0.000027 0.000001 0.000001 7 H 0.279650 0.002385 0.334237 -0.000023 0.000000 0.000000 8 N 0.002385 7.478362 -0.106856 0.103082 -0.033753 -0.033780 9 N 0.334237 -0.106856 7.235465 0.001471 0.000027 0.000026 10 C -0.000023 0.103082 0.001471 5.356899 0.370026 0.370065 11 H 0.000000 -0.033753 0.000027 0.370026 0.470092 -0.029933 12 H 0.000000 -0.033780 0.000026 0.370065 -0.029933 0.469858 13 H 0.000001 -0.016072 -0.000058 0.302954 -0.013976 -0.014005 14 Cl 0.000000 -0.000785 -0.000006 -0.029113 0.000421 0.000419 13 14 1 C 0.000960 -0.000122 2 C -0.000395 -0.040150 3 C 0.000384 0.000771 4 H -0.000002 0.000001 5 H -0.001942 0.069407 6 H 0.000002 0.000007 7 H 0.000001 0.000000 8 N -0.016072 -0.000785 9 N -0.000058 -0.000006 10 C 0.302954 -0.029113 11 H -0.013976 0.000421 12 H -0.014005 0.000419 13 H 0.304413 0.049128 14 Cl 0.049128 17.832552 Mulliken charges: 1 1 C 0.601678 2 C 0.071645 3 C 0.013281 4 H 0.341785 5 H 0.443544 6 H 0.318366 7 H 0.414150 8 N -0.880434 9 N -0.895916 10 C -0.411741 11 H 0.238653 12 H 0.238910 13 H 0.388609 14 Cl -0.882528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.943462 2 C 0.515189 3 C 0.331647 8 N -0.880434 9 N -0.481766 10 C 0.454430 14 Cl -0.882528 Electronic spatial extent (au): = 1266.0594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -17.3141 Y= 2.5615 Z= 0.0012 Tot= 17.5025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.0289 YY= -39.4471 ZZ= -52.9452 XY= 6.0108 XZ= 0.0184 YZ= -0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8885 YY= 12.6933 ZZ= -0.8048 XY= 6.0108 XZ= 0.0184 YZ= -0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -187.7963 YYY= 2.9620 ZZZ= 0.0045 XYY= -20.0045 XXY= 10.2155 XXZ= -0.0233 XZZ= -2.8142 YZZ= 4.1654 YYZ= 0.0012 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1347.6669 YYYY= -306.9753 ZZZZ= -59.4044 XXXY= 65.9751 XXXZ= 0.1844 YYYX= 20.1713 YYYZ= -0.0317 ZZZX= 0.0186 ZZZY= 0.0211 XXYY= -241.9423 XXZZ= -235.0240 YYZZ= -70.2070 XXYZ= -0.0157 YYXZ= 0.0307 ZZXY= -0.1856 N-N= 3.376913168559D+02 E-N=-2.377729964112D+03 KE= 7.191452797192D+02 Unable to Open any file for archive entry. 1|1|UNPC-LB-119-08-S|FOpt|RHF|3-21G|C4H7Cl1N2|DIGGLEFREY|22-May-2026|0 ||# opt freq hf/3-21g geom=connectivity||HMim-Cl B Optimisation||0,1|C ,-0.7307151588,1.4067993404,-0.0750120345|C,-1.4425005784,-0.685575555 7,0.0584485619|C,-0.0991169842,-0.7156585698,0.0464028393|H,-0.7123521 413,2.46790859,-0.1391434526|H,-2.2024929788,-1.4445699171,0.112324199 |H,0.5786194688,-1.5311760277,0.0886310555|H,1.2838167762,0.9126459961 ,-0.0659105231|N,-1.8119650924,0.6582265559,-0.0187385233|N,0.33308511 31,0.6120075931,-0.0380564529|C,-3.2230437493,1.1457155607,-0.03376715 36|H,-3.3780152984,1.7902716954,0.8185133551|H,-3.3980775808,1.6774800 176,-0.9570466905|H,-3.8608732635,0.2716994341,0.0287591818|Cl,-4.3896 553221,-2.044660133,0.1745956616||Version=EM64W-G16RevC.01|State=1-A|H F=-720.2614977|RMSD=1.796e-009|RMSF=9.280e-006|Dipole=5.3159316,4.3649 95,-0.3239244|Quadrupole=-0.0279826,0.6363562,-0.6083735,-10.1471272,0 .6232993,0.0431551|PG=C01 [X(C4H7Cl1N2)]||@ The archive entry for this job was punched. IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 49.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 22 14:51:32 2026. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,25=1,30=1,70=2,71=2,116=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; 10/13=10,15=4/2; 11/6=3,8=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: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" ---------------------- HMim-Cl B Optimisation ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.7307151588,1.4067993404,-0.0750120345 C,0,-1.4425005784,-0.6855755557,0.0584485619 C,0,-0.0991169842,-0.7156585698,0.0464028393 H,0,-0.7123521413,2.46790859,-0.1391434526 H,0,-2.2024929788,-1.4445699171,0.112324199 H,0,0.5786194688,-1.5311760277,0.0886310555 H,0,1.2838167762,0.9126459961,-0.0659105231 N,0,-1.8119650924,0.6582265559,-0.0187385233 N,0,0.3330851131,0.6120075931,-0.0380564529 C,0,-3.2230437493,1.1457155607,-0.0337671536 H,0,-3.3780152984,1.7902716954,0.8185133551 H,0,-3.3980775808,1.6774800176,-0.9570466905 H,0,-3.8608732635,0.2716994341,0.0287591818 Cl,0,-4.3896553221,-2.044660133,0.1745956616 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0632 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.3163 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.3284 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3438 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0754 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.3958 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0612 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.3988 calculate D2E/DX2 analytically ! ! R9 R(5,14) 2.2688 calculate D2E/DX2 analytically ! ! R10 R(7,9) 0.9975 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.493 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0797 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0797 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(13,14) 2.3804 calculate D2E/DX2 analytically ! ! A1 A(4,1,8) 125.7566 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 125.8003 calculate D2E/DX2 analytically ! ! A3 A(8,1,9) 108.4431 calculate D2E/DX2 analytically ! ! A4 A(3,2,5) 133.7194 calculate D2E/DX2 analytically ! ! A5 A(3,2,8) 106.5993 calculate D2E/DX2 analytically ! ! A6 A(5,2,8) 119.6813 calculate D2E/DX2 analytically ! ! A7 A(2,3,6) 130.9426 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 106.7493 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 122.3081 calculate D2E/DX2 analytically ! ! A10 A(2,5,14) 150.3752 calculate D2E/DX2 analytically ! ! A11 A(1,8,2) 109.4171 calculate D2E/DX2 analytically ! ! A12 A(1,8,10) 126.1746 calculate D2E/DX2 analytically ! ! A13 A(2,8,10) 124.4082 calculate D2E/DX2 analytically ! ! A14 A(1,9,3) 108.7911 calculate D2E/DX2 analytically ! ! A15 A(1,9,7) 125.6011 calculate D2E/DX2 analytically ! ! A16 A(3,9,7) 125.6078 calculate D2E/DX2 analytically ! ! A17 A(8,10,11) 108.8216 calculate D2E/DX2 analytically ! ! A18 A(8,10,12) 108.8219 calculate D2E/DX2 analytically ! ! A19 A(8,10,13) 106.9972 calculate D2E/DX2 analytically ! ! A20 A(11,10,12) 110.9585 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 110.5727 calculate D2E/DX2 analytically ! ! A22 A(12,10,13) 110.5539 calculate D2E/DX2 analytically ! ! A23 A(10,13,14) 156.7793 calculate D2E/DX2 analytically ! ! A24 A(5,14,13) 61.7581 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -179.9989 calculate D2E/DX2 analytically ! ! D2 D(4,1,8,10) 0.0106 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) -0.001 calculate D2E/DX2 analytically ! ! D4 D(9,1,8,10) -179.9915 calculate D2E/DX2 analytically ! ! D5 D(4,1,9,3) 179.9996 calculate D2E/DX2 analytically ! ! D6 D(4,1,9,7) 0.0027 calculate D2E/DX2 analytically ! ! D7 D(8,1,9,3) 0.0017 calculate D2E/DX2 analytically ! ! D8 D(8,1,9,7) -179.9952 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,6) 0.0165 calculate D2E/DX2 analytically ! ! D10 D(5,2,3,9) -179.9778 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,6) 179.9954 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.0011 calculate D2E/DX2 analytically ! ! D13 D(3,2,5,14) 179.8319 calculate D2E/DX2 analytically ! ! D14 D(8,2,5,14) -0.1449 calculate D2E/DX2 analytically ! ! D15 D(3,2,8,1) -0.0001 calculate D2E/DX2 analytically ! ! D16 D(3,2,8,10) 179.9906 calculate D2E/DX2 analytically ! ! D17 D(5,2,8,1) 179.9824 calculate D2E/DX2 analytically ! ! D18 D(5,2,8,10) -0.0269 calculate D2E/DX2 analytically ! ! D19 D(2,3,9,1) -0.0017 calculate D2E/DX2 analytically ! ! D20 D(2,3,9,7) 179.9951 calculate D2E/DX2 analytically ! ! D21 D(6,3,9,1) -179.9967 calculate D2E/DX2 analytically ! ! D22 D(6,3,9,7) 0.0002 calculate D2E/DX2 analytically ! ! D23 D(2,5,14,13) 0.0988 calculate D2E/DX2 analytically ! ! D24 D(1,8,10,11) -60.325 calculate D2E/DX2 analytically ! ! D25 D(1,8,10,12) 60.701 calculate D2E/DX2 analytically ! ! D26 D(1,8,10,13) -179.8231 calculate D2E/DX2 analytically ! ! D27 D(2,8,10,11) 119.6859 calculate D2E/DX2 analytically ! ! D28 D(2,8,10,12) -119.2881 calculate D2E/DX2 analytically ! ! D29 D(2,8,10,13) 0.1878 calculate D2E/DX2 analytically ! ! D30 D(8,10,13,14) -0.4159 calculate D2E/DX2 analytically ! ! D31 D(11,10,13,14) -118.7797 calculate D2E/DX2 analytically ! ! D32 D(12,10,13,14) 117.938 calculate D2E/DX2 analytically ! ! D33 D(10,13,14,5) 0.3029 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 -0.730715 1.406799 -0.075012 2 6 0 -1.442501 -0.685576 0.058449 3 6 0 -0.099117 -0.715659 0.046403 4 1 0 -0.712352 2.467909 -0.139143 5 1 0 -2.202493 -1.444570 0.112324 6 1 0 0.578619 -1.531176 0.088631 7 1 0 1.283817 0.912646 -0.065911 8 7 0 -1.811965 0.658227 -0.018739 9 7 0 0.333085 0.612008 -0.038056 10 6 0 -3.223044 1.145716 -0.033767 11 1 0 -3.378015 1.790272 0.818513 12 1 0 -3.398078 1.677480 -0.957047 13 1 0 -3.860873 0.271699 0.028759 14 17 0 -4.389655 -2.044660 0.174596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.214155 0.000000 3 C 2.217766 1.343774 0.000000 4 H 1.063204 3.242934 3.247397 0.000000 5 H 3.214270 1.075436 2.227072 4.194192 0.000000 6 H 3.220689 2.191090 1.061216 4.208464 2.782561 7 H 2.074273 3.162686 2.139275 2.531580 4.212195 8 N 1.316294 1.395803 2.196737 2.120989 2.142765 9 N 1.328432 2.201304 1.398796 2.132493 3.268223 10 C 2.506306 2.555869 3.637315 2.839519 2.787911 11 H 2.820219 3.233224 4.198454 2.912397 3.513511 12 H 2.822424 3.231028 4.197281 2.916653 3.510010 13 H 3.331233 2.601112 3.889216 3.842488 2.388051 14 Cl 5.036141 3.247510 4.493484 5.829603 2.268847 6 7 8 9 10 6 H 0.000000 7 H 2.548225 0.000000 8 N 3.243441 3.106577 0.000000 9 N 2.160919 0.997522 2.145635 0.000000 10 C 4.651169 4.512997 1.492988 3.595958 0.000000 11 H 5.217250 4.825465 2.105951 3.986764 1.079746 12 H 5.215653 4.826928 2.105956 3.987650 1.079748 13 H 4.791977 5.185326 2.085590 4.208273 1.083808 14 Cl 4.995479 6.402483 3.739981 5.422857 3.403365 11 12 13 14 11 H 0.000000 12 H 1.779252 0.000000 13 H 1.778461 1.778261 0.000000 14 Cl 4.018053 4.014744 2.380420 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.016228 0.711761 -0.000778 2 6 0 -0.325063 -0.717378 0.001086 3 6 0 -1.460945 -1.435363 0.000546 4 1 0 -2.580221 1.613046 -0.001596 5 1 0 0.718501 -0.977256 0.001686 6 1 0 -1.620474 -2.484520 0.000808 7 1 0 -3.487577 -0.750341 -0.001351 8 7 0 -0.702708 0.626366 0.000236 9 7 0 -2.517366 -0.518520 -0.000653 10 6 0 0.254855 1.771830 0.000665 11 1 0 0.090749 2.363385 -0.887582 12 1 0 0.093888 2.360103 0.891664 13 1 0 1.253263 1.350147 -0.001673 14 17 0 2.903334 -0.365564 -0.000480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4545578 1.0278930 0.8396026 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.6913168559 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.01D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "D:\Diggle_comp_lab_2_overflow\HMim-Cl_B_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6351248. 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(RHF) = -720.261497747 A.U. after 1 cycles NFock= 1 Conv=0.65D-09 -V/T= 2.0016 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 81 NOA= 31 NOB= 31 NVA= 50 NVB= 50 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=6351817. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 5.17D-14 3.33D-08 XBig12= 1.86D+01 2.14D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.17D-14 3.33D-08 XBig12= 2.03D+00 4.86D-01. 3 vectors produced by pass 2 Test12= 5.17D-14 3.33D-08 XBig12= 1.45D-01 1.15D-01. 3 vectors produced by pass 3 Test12= 5.17D-14 3.33D-08 XBig12= 8.90D-03 3.88D-02. 3 vectors produced by pass 4 Test12= 5.17D-14 3.33D-08 XBig12= 9.64D-04 8.61D-03. 3 vectors produced by pass 5 Test12= 5.17D-14 3.33D-08 XBig12= 4.93D-05 1.87D-03. 3 vectors produced by pass 6 Test12= 5.17D-14 3.33D-08 XBig12= 3.48D-06 3.91D-04. 3 vectors produced by pass 7 Test12= 5.17D-14 3.33D-08 XBig12= 7.06D-08 5.87D-05. 3 vectors produced by pass 8 Test12= 5.17D-14 3.33D-08 XBig12= 1.64D-09 7.80D-06. 2 vectors produced by pass 9 Test12= 5.17D-14 3.33D-08 XBig12= 5.49D-11 1.96D-06. 2 vectors produced by pass 10 Test12= 5.17D-14 3.33D-08 XBig12= 7.74D-13 2.19D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 31 with 3 vectors. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 3321 ScalPx= 2.68D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6352139. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. Will reuse 3 saved solutions. 39 vectors produced by pass 0 Test12= 3.44D-15 2.22D-09 XBig12= 7.04D-02 8.55D-02. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.44D-15 2.22D-09 XBig12= 7.52D-03 4.99D-02. 39 vectors produced by pass 2 Test12= 3.44D-15 2.22D-09 XBig12= 1.02D-04 1.97D-03. 39 vectors produced by pass 3 Test12= 3.44D-15 2.22D-09 XBig12= 6.68D-07 1.46D-04. 39 vectors produced by pass 4 Test12= 3.44D-15 2.22D-09 XBig12= 4.15D-09 1.10D-05. 39 vectors produced by pass 5 Test12= 3.44D-15 2.22D-09 XBig12= 2.12D-11 6.51D-07. 30 vectors produced by pass 6 Test12= 3.44D-15 2.22D-09 XBig12= 1.19D-13 5.16D-08. 3 vectors produced by pass 7 Test12= 3.44D-15 2.22D-09 XBig12= 5.01D-16 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.77D-15 Solved reduced A of dimension 267 with 39 vectors. Isotropic polarizability for W= 0.000000 49.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -103.89511 -15.64548 -15.63912 -11.36178 -11.27788 Alpha occ. eigenvalues -- -11.26143 -11.23475 -10.28367 -7.74638 -7.74608 Alpha occ. eigenvalues -- -7.74577 -1.46940 -1.30049 -1.11489 -1.03500 Alpha occ. eigenvalues -- -0.91523 -0.88694 -0.86160 -0.85376 -0.72100 Alpha occ. eigenvalues -- -0.71903 -0.69558 -0.65778 -0.64355 -0.62465 Alpha occ. eigenvalues -- -0.58405 -0.49321 -0.40821 -0.28085 -0.27932 Alpha occ. eigenvalues -- -0.27847 Alpha virt. eigenvalues -- 0.08910 0.16350 0.18721 0.23128 0.27033 Alpha virt. eigenvalues -- 0.27242 0.31335 0.32788 0.34079 0.34761 Alpha virt. eigenvalues -- 0.41922 0.43712 0.50065 0.52790 0.64742 Alpha virt. eigenvalues -- 0.82203 0.83965 0.84843 0.88447 0.90408 Alpha virt. eigenvalues -- 0.91182 0.93116 0.94844 0.98479 0.99347 Alpha virt. eigenvalues -- 1.00797 1.02063 1.05298 1.11379 1.15011 Alpha virt. eigenvalues -- 1.21868 1.26118 1.29275 1.29694 1.32883 Alpha virt. eigenvalues -- 1.35446 1.37257 1.41706 1.47414 1.48458 Alpha virt. eigenvalues -- 1.55397 1.60153 1.76825 1.89114 1.94168 Alpha virt. eigenvalues -- 2.01359 2.05822 2.23454 2.93857 3.02287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.666454 -0.140359 -0.136619 0.371101 0.000354 0.001745 2 C -0.140359 5.117227 0.597467 0.001602 0.254188 -0.016162 3 C -0.136619 0.597467 5.032010 0.001452 -0.008384 0.376043 4 H 0.371101 0.001602 0.001452 0.335400 0.000001 -0.000008 5 H 0.000354 0.254188 -0.008384 0.000001 0.258977 -0.000294 6 H 0.001745 -0.016162 0.376043 -0.000008 -0.000294 0.344134 7 H -0.019805 0.001787 -0.011344 -0.000679 -0.000016 -0.000343 8 N 0.359854 0.230842 -0.063056 -0.025356 -0.017014 0.002582 9 N 0.338225 -0.051796 0.196103 -0.026492 0.001616 -0.026046 10 C -0.038293 -0.027624 0.002036 0.000769 -0.000481 -0.000027 11 H -0.002592 0.000870 -0.000072 0.000215 0.000022 0.000001 12 H -0.002579 0.000857 -0.000071 0.000212 0.000021 0.000001 13 H 0.000960 -0.000395 0.000384 -0.000002 -0.001942 0.000002 14 Cl -0.000122 -0.040150 0.000771 0.000001 0.069407 0.000007 7 8 9 10 11 12 1 C -0.019805 0.359854 0.338225 -0.038293 -0.002592 -0.002579 2 C 0.001787 0.230842 -0.051796 -0.027624 0.000870 0.000857 3 C -0.011344 -0.063056 0.196103 0.002036 -0.000072 -0.000071 4 H -0.000679 -0.025356 -0.026492 0.000769 0.000215 0.000212 5 H -0.000016 -0.017014 0.001616 -0.000481 0.000022 0.000021 6 H -0.000343 0.002582 -0.026046 -0.000027 0.000001 0.000001 7 H 0.279650 0.002385 0.334237 -0.000023 0.000000 0.000000 8 N 0.002385 7.478362 -0.106856 0.103082 -0.033753 -0.033780 9 N 0.334237 -0.106856 7.235465 0.001471 0.000027 0.000026 10 C -0.000023 0.103082 0.001471 5.356899 0.370026 0.370065 11 H 0.000000 -0.033753 0.000027 0.370026 0.470092 -0.029933 12 H 0.000000 -0.033780 0.000026 0.370065 -0.029933 0.469858 13 H 0.000001 -0.016072 -0.000058 0.302954 -0.013976 -0.014005 14 Cl 0.000000 -0.000785 -0.000006 -0.029113 0.000421 0.000419 13 14 1 C 0.000960 -0.000122 2 C -0.000395 -0.040150 3 C 0.000384 0.000771 4 H -0.000002 0.000001 5 H -0.001942 0.069407 6 H 0.000002 0.000007 7 H 0.000001 0.000000 8 N -0.016072 -0.000785 9 N -0.000058 -0.000006 10 C 0.302954 -0.029113 11 H -0.013976 0.000421 12 H -0.014005 0.000419 13 H 0.304413 0.049128 14 Cl 0.049128 17.832552 Mulliken charges: 1 1 C 0.601678 2 C 0.071645 3 C 0.013281 4 H 0.341785 5 H 0.443544 6 H 0.318366 7 H 0.414150 8 N -0.880434 9 N -0.895916 10 C -0.411741 11 H 0.238653 12 H 0.238910 13 H 0.388609 14 Cl -0.882528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.943462 2 C 0.515189 3 C 0.331647 8 N -0.880434 9 N -0.481766 10 C 0.454430 14 Cl -0.882528 APT charges: 1 1 C 0.355528 2 C 0.003412 3 C 0.003806 4 H 0.142181 5 H 0.359351 6 H 0.138165 7 H 0.352508 8 N -0.439408 9 N -0.480080 10 C 0.307605 11 H 0.001663 12 H 0.001769 13 H 0.245988 14 Cl -0.992487 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.497709 2 C 0.362763 3 C 0.141971 8 N -0.439408 9 N -0.127572 10 C 0.557025 14 Cl -0.992487 Electronic spatial extent (au): = 1266.0594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -17.3141 Y= 2.5615 Z= 0.0012 Tot= 17.5025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.0289 YY= -39.4471 ZZ= -52.9452 XY= 6.0108 XZ= 0.0184 YZ= -0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8885 YY= 12.6933 ZZ= -0.8048 XY= 6.0108 XZ= 0.0184 YZ= -0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -187.7963 YYY= 2.9620 ZZZ= 0.0045 XYY= -20.0045 XXY= 10.2155 XXZ= -0.0233 XZZ= -2.8142 YZZ= 4.1654 YYZ= 0.0012 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1347.6669 YYYY= -306.9753 ZZZZ= -59.4044 XXXY= 65.9751 XXXZ= 0.1844 YYYX= 20.1713 YYYZ= -0.0317 ZZZX= 0.0186 ZZZY= 0.0211 XXYY= -241.9423 XXZZ= -235.0240 YYZZ= -70.2070 XXYZ= -0.0157 YYXZ= 0.0307 ZZXY= -0.1856 N-N= 3.376913168559D+02 E-N=-2.377729964156D+03 KE= 7.191452797147D+02 Exact polarizability: 67.022 1.832 58.130 0.020 -0.013 23.274 Approx polarizability: 56.446 0.926 51.024 0.020 -0.013 20.851 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.9253 -1.5176 -0.4341 -0.0036 -0.0032 -0.0013 Low frequencies --- 57.5157 148.9694 181.7392 Diagonal vibrational polarizability: 50.0104028 13.7084596 17.0129550 Diagonal vibrational hyperpolarizability: 60.9569056 0.2866067 0.4091761 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 -- 57.5154 148.9694 181.7392 Red. masses -- 3.6895 4.8899 6.5508 Frc consts -- 0.0072 0.0639 0.1275 IR Inten -- 0.2518 8.4031 47.7654 Raman Activ -- 2.6946 0.0300 0.3310 Depolar (P) -- 0.7500 0.1395 0.6630 Depolar (U) -- 0.8571 0.2448 0.7974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.21 0.08 0.04 0.00 -0.18 0.01 0.01 2 6 0.00 0.00 0.29 -0.12 -0.19 0.00 -0.13 0.06 0.03 3 6 0.00 0.00 0.14 -0.23 -0.04 0.00 -0.11 0.03 -0.01 4 1 0.00 0.00 -0.43 0.21 0.12 0.00 -0.20 0.00 0.00 5 1 0.00 0.00 0.44 -0.16 -0.31 0.00 -0.11 0.10 0.04 6 1 0.00 0.00 0.21 -0.38 -0.01 0.00 -0.09 0.02 -0.03 7 1 0.00 0.00 -0.36 -0.13 0.25 0.00 -0.13 -0.04 -0.05 8 7 0.00 0.00 0.07 0.06 -0.14 0.00 -0.17 0.04 0.04 9 7 0.00 0.00 -0.18 -0.10 0.11 0.00 -0.14 0.00 -0.03 10 6 0.00 0.00 0.16 0.18 -0.23 0.00 -0.13 0.00 0.01 11 1 -0.10 0.16 0.28 0.22 -0.22 0.00 0.20 -0.27 -0.23 12 1 0.10 -0.16 0.28 0.22 -0.22 0.00 -0.39 0.29 -0.23 13 1 0.00 0.00 -0.02 0.14 -0.31 0.00 -0.14 -0.04 0.41 14 17 0.00 0.00 -0.10 0.05 0.17 0.00 0.34 -0.05 -0.02 4 5 6 A A A Frequencies -- 182.0545 278.3815 409.1697 Red. masses -- 1.2198 2.9307 2.7550 Frc consts -- 0.0238 0.1338 0.2718 IR Inten -- 5.6274 7.6820 13.7978 Raman Activ -- 1.6399 3.3099 2.6101 Depolar (P) -- 0.7476 0.7500 0.3020 Depolar (U) -- 0.8555 0.8571 0.4639 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.00 0.14 -0.14 -0.01 0.00 2 6 0.02 -0.01 0.04 0.00 0.00 0.14 -0.02 0.15 0.00 3 6 0.02 0.00 -0.01 0.00 0.00 -0.13 0.08 0.03 0.00 4 1 0.03 0.00 0.01 0.00 0.00 0.16 -0.25 -0.08 0.00 5 1 0.02 -0.02 0.05 0.00 0.00 0.18 0.00 0.24 0.00 6 1 0.01 0.00 -0.04 0.00 0.00 -0.32 0.21 0.01 0.00 7 1 0.02 0.01 -0.07 0.00 0.00 -0.26 0.02 -0.19 0.00 8 7 0.03 -0.01 0.05 0.00 0.00 0.23 -0.11 0.10 0.00 9 7 0.02 0.00 -0.03 0.00 0.00 -0.12 -0.01 -0.08 0.00 10 6 0.02 0.00 0.01 0.00 0.00 -0.20 0.21 -0.16 0.00 11 1 0.39 -0.36 -0.29 -0.35 -0.09 -0.20 0.43 -0.11 0.00 12 1 -0.36 0.35 -0.29 0.35 0.09 -0.20 0.43 -0.11 0.00 13 1 0.02 0.00 0.52 0.00 0.00 -0.51 0.08 -0.49 0.00 14 17 -0.05 0.01 -0.02 0.00 0.00 0.01 -0.03 0.02 0.00 7 8 9 A A A Frequencies -- 677.4889 704.0927 737.0075 Red. masses -- 4.8783 2.5050 2.7728 Frc consts -- 1.3192 0.7317 0.8874 IR Inten -- 9.0020 1.9727 61.1985 Raman Activ -- 5.3159 0.4404 1.2728 Depolar (P) -- 0.3972 0.7500 0.7500 Depolar (U) -- 0.5686 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 0.00 0.00 0.00 -0.16 0.00 0.00 -0.14 2 6 -0.11 -0.09 0.00 0.00 0.00 0.13 0.00 0.00 -0.22 3 6 -0.12 -0.13 0.00 0.00 0.00 -0.21 0.00 0.00 0.08 4 1 -0.18 -0.20 0.00 0.00 0.00 -0.46 0.00 0.00 -0.69 5 1 -0.15 -0.21 0.00 0.00 0.00 0.21 0.00 0.00 -0.48 6 1 -0.08 -0.14 0.00 0.00 0.00 -0.58 0.00 0.00 0.16 7 1 -0.11 -0.08 0.00 0.00 0.00 0.53 0.00 0.00 -0.15 8 7 0.04 0.08 0.00 0.00 0.00 0.02 0.00 0.00 0.26 9 7 -0.09 -0.14 0.00 0.00 0.00 0.21 0.00 0.00 0.06 10 6 0.30 0.39 0.00 0.00 0.00 0.01 0.00 0.00 0.02 11 1 0.23 0.34 -0.02 0.00 0.00 0.00 -0.15 -0.15 -0.06 12 1 0.23 0.34 0.02 0.00 0.00 0.00 0.15 0.15 -0.06 13 1 0.25 0.26 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 846.3541 950.0556 1028.4675 Red. masses -- 1.2259 1.2907 4.7829 Frc consts -- 0.5174 0.6864 2.9807 IR Inten -- 200.8202 35.5489 13.7683 Raman Activ -- 0.8090 0.6313 1.0127 Depolar (P) -- 0.7500 0.7500 0.7256 Depolar (U) -- 0.8571 0.8571 0.8410 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.04 -0.03 0.18 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.12 -0.15 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.15 -0.02 -0.27 0.00 4 1 0.00 0.00 0.21 0.00 0.00 -0.21 -0.43 -0.05 0.00 5 1 0.00 0.00 -0.02 0.00 0.00 0.36 -0.08 0.05 0.00 6 1 0.00 0.00 0.22 0.00 0.00 0.89 -0.46 -0.22 0.00 7 1 0.00 0.00 0.94 0.00 0.00 -0.08 0.36 0.11 0.00 8 7 0.00 0.00 0.05 0.00 0.00 0.01 -0.12 0.14 0.00 9 7 0.00 0.00 -0.11 0.00 0.00 0.03 0.35 0.07 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 11 1 -0.03 -0.03 -0.01 0.00 -0.01 0.00 0.13 0.05 -0.01 12 1 0.03 0.03 -0.01 0.00 0.01 0.00 0.13 0.05 0.01 13 1 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.13 -0.18 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1078.0770 1085.1878 1105.2208 Red. masses -- 1.4943 5.4244 2.3095 Frc consts -- 1.0233 3.7636 1.6621 IR Inten -- 0.1425 25.0534 27.8077 Raman Activ -- 0.5601 27.6259 1.7085 Depolar (P) -- 0.7500 0.3448 0.7167 Depolar (U) -- 0.8571 0.5128 0.8350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.18 -0.17 0.10 0.00 -0.09 -0.02 0.00 2 6 0.00 0.00 -0.01 0.35 -0.31 0.00 0.09 -0.08 0.00 3 6 0.00 0.00 -0.03 0.19 -0.06 0.00 -0.11 0.25 0.00 4 1 0.00 0.00 0.91 0.00 0.24 0.00 -0.35 -0.19 0.00 5 1 0.00 0.00 0.05 0.50 -0.01 0.00 0.06 -0.26 0.00 6 1 0.00 0.00 0.15 -0.21 -0.01 0.00 -0.52 0.33 0.00 7 1 0.00 0.00 -0.26 -0.19 0.04 0.00 0.23 -0.48 0.00 8 7 0.00 0.00 0.04 -0.14 0.00 0.00 0.00 -0.03 0.00 9 7 0.00 0.00 0.08 -0.20 0.14 0.00 0.12 -0.06 0.00 10 6 0.00 0.00 0.02 0.01 0.08 0.00 0.02 0.01 0.00 11 1 -0.07 -0.09 -0.03 0.27 0.11 -0.03 -0.01 0.01 0.00 12 1 0.07 0.09 -0.03 0.27 0.11 0.03 -0.01 0.01 0.00 13 1 0.00 0.00 -0.05 -0.11 -0.20 0.00 0.02 0.02 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1206.9447 1210.6020 1241.7013 Red. masses -- 1.8852 1.2651 1.3976 Frc consts -- 1.6180 1.0924 1.2696 IR Inten -- 25.0196 13.0479 8.0960 Raman Activ -- 6.5389 7.2623 14.0654 Depolar (P) -- 0.2420 0.7500 0.6212 Depolar (U) -- 0.3897 0.8571 0.7664 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.12 0.00 0.00 0.00 0.00 -0.02 0.13 0.00 2 6 0.01 -0.05 0.00 0.00 0.00 -0.14 -0.07 -0.08 0.00 3 6 -0.03 0.06 0.00 0.00 0.00 0.06 0.04 0.05 0.00 4 1 0.00 -0.21 0.00 0.00 0.00 -0.02 0.22 0.30 0.00 5 1 -0.08 -0.36 0.00 0.00 0.00 0.93 -0.20 -0.50 0.00 6 1 0.14 0.04 0.00 0.00 0.00 -0.28 0.60 -0.04 0.00 7 1 -0.07 0.21 0.00 0.00 0.00 0.04 0.09 -0.40 0.00 8 7 0.02 0.15 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 9 7 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 6 -0.14 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 11 1 0.41 0.08 -0.05 -0.07 -0.11 -0.03 -0.01 0.01 0.00 12 1 0.41 0.07 0.05 0.07 0.11 -0.03 -0.01 0.01 0.00 13 1 -0.33 -0.46 0.00 0.00 0.00 -0.07 -0.01 -0.02 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1278.5217 1291.5071 1375.2966 Red. masses -- 1.2093 1.3328 3.9018 Frc consts -- 1.1647 1.3098 4.3482 IR Inten -- 37.9316 0.1048 11.4725 Raman Activ -- 5.8926 4.8304 12.2443 Depolar (P) -- 0.3470 0.7500 0.3317 Depolar (U) -- 0.5152 0.8571 0.4981 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.00 0.00 0.00 0.02 0.07 0.13 0.00 2 6 0.00 0.04 0.00 0.00 0.00 0.03 0.08 -0.06 0.00 3 6 -0.04 -0.02 0.00 0.00 0.00 -0.01 -0.06 -0.08 0.00 4 1 0.61 0.36 0.00 0.00 0.00 -0.08 -0.13 0.03 0.00 5 1 0.08 0.31 0.00 0.00 0.00 -0.17 0.16 0.13 0.00 6 1 -0.38 0.03 0.00 0.00 0.00 0.03 -0.32 -0.06 0.00 7 1 0.07 -0.32 0.00 0.00 0.00 0.01 -0.09 -0.44 0.00 8 7 -0.04 -0.02 0.00 0.00 0.00 -0.09 0.14 0.31 0.00 9 7 0.00 -0.07 0.00 0.00 0.00 -0.01 -0.14 -0.15 0.00 10 6 -0.03 0.05 0.00 0.00 0.00 0.13 -0.02 -0.18 0.00 11 1 0.19 0.04 -0.04 -0.34 -0.52 -0.16 -0.31 -0.03 0.14 12 1 0.18 0.03 0.05 0.35 0.53 -0.15 -0.31 -0.03 -0.14 13 1 -0.12 -0.19 0.00 0.00 0.00 -0.31 0.20 0.35 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1442.2558 1472.1659 1584.4154 Red. masses -- 1.4713 2.3993 2.0762 Frc consts -- 1.8032 3.0637 3.0708 IR Inten -- 73.8211 15.9785 10.5700 Raman Activ -- 17.8144 15.3844 29.2975 Depolar (P) -- 0.4300 0.1645 0.3149 Depolar (U) -- 0.6014 0.2825 0.4790 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 0.00 -0.09 0.12 0.00 -0.08 0.11 0.00 2 6 0.01 -0.10 0.00 0.00 0.08 0.00 0.14 0.08 0.00 3 6 -0.12 0.06 0.00 -0.03 -0.09 0.00 -0.12 -0.02 0.00 4 1 -0.20 -0.13 0.00 -0.48 -0.10 0.00 0.07 0.24 0.00 5 1 0.26 0.71 0.00 0.01 0.10 0.00 0.07 -0.32 0.00 6 1 0.57 -0.05 0.00 0.04 -0.11 0.00 0.06 -0.07 0.00 7 1 0.00 0.04 0.00 0.04 -0.40 0.00 -0.19 0.83 0.00 8 7 -0.04 -0.03 0.00 0.22 -0.11 0.00 0.01 -0.03 0.00 9 7 0.01 -0.03 0.00 -0.05 0.02 0.00 0.05 -0.17 0.00 10 6 0.00 0.02 0.00 -0.12 0.03 0.00 -0.01 0.01 0.00 11 1 0.03 0.00 -0.01 0.45 -0.01 -0.13 0.03 -0.05 -0.05 12 1 0.03 0.00 0.01 0.45 -0.01 0.13 0.03 -0.05 0.05 13 1 -0.02 -0.02 0.00 -0.15 -0.04 0.00 -0.02 -0.02 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1611.1840 1664.2266 1684.9983 Red. masses -- 1.4369 1.1486 2.0182 Frc consts -- 2.1977 1.8743 3.3760 IR Inten -- 17.5848 1.8971 61.9648 Raman Activ -- 10.1391 27.9957 12.6540 Depolar (P) -- 0.7488 0.5902 0.3464 Depolar (U) -- 0.8564 0.7423 0.5146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.08 0.00 0.05 0.05 0.00 0.12 0.10 0.00 2 6 -0.01 -0.03 0.00 0.02 0.04 0.00 -0.09 -0.03 0.00 3 6 -0.04 0.01 0.00 0.00 -0.02 0.00 0.15 0.07 0.00 4 1 0.30 0.17 0.00 -0.16 -0.08 0.00 -0.25 -0.12 0.00 5 1 0.04 0.12 0.00 -0.02 -0.08 0.00 -0.12 0.02 0.00 6 1 0.18 -0.02 0.00 -0.05 -0.01 0.00 -0.34 0.17 0.00 7 1 0.05 0.07 0.00 -0.02 -0.04 0.00 -0.15 0.28 0.00 8 7 0.04 0.02 0.00 -0.01 -0.06 0.00 -0.07 -0.07 0.00 9 7 0.05 0.03 0.00 -0.02 -0.01 0.00 -0.04 -0.11 0.00 10 6 -0.04 -0.09 0.00 0.02 -0.02 0.00 -0.04 -0.03 0.00 11 1 0.25 0.38 0.24 -0.15 0.48 0.35 0.32 0.11 0.02 12 1 0.25 0.38 -0.24 -0.15 0.48 -0.35 0.32 0.11 -0.02 13 1 0.19 0.47 0.00 -0.15 -0.41 0.00 0.20 0.55 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1687.4827 1760.2428 3177.8578 Red. masses -- 1.0435 2.4826 1.0430 Frc consts -- 1.7507 4.5321 6.2059 IR Inten -- 28.9859 24.6037 133.3930 Raman Activ -- 13.3056 5.8692 153.0033 Depolar (P) -- 0.7500 0.7363 0.0834 Depolar (U) -- 0.8571 0.8481 0.1540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.14 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.15 -0.13 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.13 0.10 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.11 0.20 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 -0.02 0.47 0.00 -0.08 0.03 0.00 6 1 0.00 0.00 0.00 -0.15 0.19 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.11 0.42 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.01 0.17 0.02 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.05 0.00 0.03 0.00 -0.06 -0.01 0.00 11 1 -0.46 -0.01 0.06 -0.19 0.02 0.03 -0.06 0.20 -0.32 12 1 0.46 0.00 0.06 -0.19 0.02 -0.03 -0.06 0.20 0.32 13 1 0.00 0.00 0.75 -0.21 -0.48 0.00 0.77 -0.32 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3278.9650 3292.9928 3314.5060 Red. masses -- 1.1009 1.1047 1.1072 Frc consts -- 6.9738 7.0580 7.1667 IR Inten -- 133.2366 408.3009 14.1546 Raman Activ -- 111.0542 157.9102 63.8592 Depolar (P) -- 0.0807 0.5762 0.7500 Depolar (U) -- 0.1493 0.7311 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.07 0.02 0.00 -0.06 0.02 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.70 -0.20 0.00 0.64 -0.18 0.00 0.00 0.00 0.00 6 1 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 -0.05 0.00 -0.04 0.05 0.00 0.00 0.00 -0.10 11 1 -0.07 0.23 -0.36 0.06 -0.22 0.36 0.12 -0.39 0.58 12 1 -0.07 0.23 0.37 0.06 -0.22 -0.36 -0.12 0.38 0.58 13 1 -0.27 0.11 0.00 0.40 -0.17 0.00 0.00 0.00 -0.03 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3484.7565 3509.3969 3822.8487 Red. masses -- 1.1034 1.1036 1.0832 Frc consts -- 7.8946 8.0082 9.3267 IR Inten -- 15.5076 4.1247 192.7849 Raman Activ -- 38.3342 79.4711 84.5299 Depolar (P) -- 0.3044 0.2205 0.2951 Depolar (U) -- 0.4668 0.3613 0.4558 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 -0.02 -0.09 0.00 0.00 0.00 0.00 4 1 -0.53 0.84 0.00 0.05 -0.08 0.00 0.01 -0.02 0.00 5 1 0.01 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 6 1 0.01 0.09 0.00 0.16 0.98 0.00 0.00 0.02 0.00 7 1 0.03 0.00 0.00 -0.02 -0.01 0.00 0.97 0.24 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 17 and mass 34.96885 Molecular mass: 118.02978 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 405.144861755.767532149.51849 X 0.99992 0.01226 0.00002 Y -0.01226 0.99992 -0.00001 Z -0.00002 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21379 0.04933 0.04029 Rotational constants (GHZ): 4.45456 1.02789 0.83960 Zero-point vibrational energy 322170.2 (Joules/Mol) 77.00052 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.75 214.33 261.48 261.94 400.53 (Kelvin) 588.70 974.76 1013.03 1060.39 1217.71 1366.92 1479.74 1551.11 1561.34 1590.17 1736.52 1741.79 1786.53 1839.51 1858.19 1978.75 2075.08 2118.12 2279.62 2318.13 2394.45 2424.34 2427.91 2532.60 4572.23 4717.70 4737.88 4768.83 5013.79 5049.24 5500.23 Zero-point correction= 0.122708 (Hartree/Particle) Thermal correction to Energy= 0.129592 Thermal correction to Enthalpy= 0.130536 Thermal correction to Gibbs Free Energy= 0.090118 Sum of electronic and zero-point Energies= -720.138790 Sum of electronic and thermal Energies= -720.131906 Sum of electronic and thermal Enthalpies= -720.130962 Sum of electronic and thermal Free Energies= -720.171380 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.320 22.847 85.067 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.212 Rotational 0.889 2.981 28.815 Vibrational 79.543 16.885 16.040 Vibration 1 0.596 1.974 4.541 Vibration 2 0.618 1.904 2.685 Vibration 3 0.630 1.865 2.310 Vibration 4 0.630 1.864 2.307 Vibration 5 0.679 1.714 1.544 Vibration 6 0.774 1.450 0.930 Q Log10(Q) Ln(Q) Total Bot 0.353881D-41 -41.451143 -95.444784 Total V=0 0.978669D+15 14.990636 34.517215 Vib (Bot) 0.158621D-54 -54.799639 -126.180833 Vib (Bot) 1 0.359140D+01 0.555264 1.278543 Vib (Bot) 2 0.136155D+01 0.134033 0.308621 Vib (Bot) 3 0.110449D+01 0.043163 0.099386 Vib (Bot) 4 0.110246D+01 0.042362 0.097542 Vib (Bot) 5 0.691229D+00 -0.160378 -0.369284 Vib (Bot) 6 0.432661D+00 -0.363852 -0.837801 Vib (V=0) 0.438672D+02 1.642140 3.781167 Vib (V=0) 1 0.412604D+01 0.615534 1.417318 Vib (V=0) 2 0.195045D+01 0.290135 0.668061 Vib (V=0) 3 0.171240D+01 0.233604 0.537893 Vib (V=0) 4 0.171054D+01 0.233134 0.536811 Vib (V=0) 5 0.135311D+01 0.131333 0.302406 Vib (V=0) 6 0.116121D+01 0.064910 0.149461 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504012D+08 7.702441 17.735526 Rotational 0.442644D+06 5.646055 13.000522 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004592 0.000012770 0.000002187 2 6 -0.000015335 0.000001928 -0.000000259 3 6 -0.000002639 -0.000006225 0.000002901 4 1 0.000000159 0.000000851 0.000000327 5 1 0.000016296 -0.000022348 0.000004378 6 1 0.000000260 0.000000627 -0.000000017 7 1 -0.000007837 -0.000002717 0.000000187 8 7 0.000005405 -0.000006482 -0.000003426 9 7 0.000007648 0.000009954 -0.000005865 10 6 0.000000803 -0.000002311 0.000006940 11 1 0.000004419 -0.000001268 0.000002277 12 1 0.000004781 -0.000000198 0.000000449 13 1 -0.000017184 0.000033285 -0.000013000 14 17 -0.000001367 -0.000017866 0.000002923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033285 RMS 0.000009280 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024929 RMS 0.000006527 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 --- 0.00025 0.00089 0.01011 0.01102 0.01298 Eigenvalues --- 0.01456 0.01928 0.02037 0.02711 0.04275 Eigenvalues --- 0.04960 0.05870 0.06791 0.06918 0.09796 Eigenvalues --- 0.11305 0.11799 0.13085 0.13528 0.15459 Eigenvalues --- 0.19223 0.24177 0.26224 0.31340 0.34966 Eigenvalues --- 0.35998 0.37940 0.38076 0.38823 0.42480 Eigenvalues --- 0.43043 0.44363 0.50020 0.51990 0.54602 Eigenvalues --- 0.66018 Angle between quadratic step and forces= 80.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00124312 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00916 0.00000 0.00000 0.00000 0.00000 2.00917 R2 2.48743 0.00001 0.00000 0.00003 0.00003 2.48746 R3 2.51037 0.00000 0.00000 -0.00002 -0.00002 2.51035 R4 2.53937 0.00000 0.00000 0.00001 0.00001 2.53937 R5 2.03228 0.00000 0.00000 0.00001 0.00001 2.03229 R6 2.63769 0.00001 0.00000 0.00002 0.00002 2.63770 R7 2.00541 0.00000 0.00000 0.00000 0.00000 2.00541 R8 2.64334 0.00001 0.00000 0.00001 0.00001 2.64335 R9 4.28750 0.00000 0.00000 -0.00018 -0.00018 4.28732 R10 1.88504 -0.00001 0.00000 -0.00002 -0.00002 1.88503 R11 2.82134 0.00000 0.00000 0.00001 0.00000 2.82134 R12 2.04042 0.00000 0.00000 0.00000 0.00000 2.04043 R13 2.04043 0.00000 0.00000 0.00000 0.00000 2.04043 R14 2.04810 0.00000 0.00000 -0.00005 -0.00005 2.04805 R15 4.49834 0.00002 0.00000 0.00162 0.00162 4.49996 A1 2.19487 0.00000 0.00000 -0.00001 -0.00001 2.19485 A2 2.19563 0.00000 0.00000 0.00001 0.00001 2.19564 A3 1.89269 0.00000 0.00000 0.00000 0.00000 1.89269 A4 2.33384 0.00000 0.00000 -0.00017 -0.00017 2.33367 A5 1.86051 -0.00001 0.00000 -0.00002 -0.00002 1.86049 A6 2.08883 0.00001 0.00000 0.00020 0.00020 2.08903 A7 2.28538 0.00000 0.00000 -0.00001 -0.00001 2.28537 A8 1.86313 0.00000 0.00000 0.00002 0.00002 1.86315 A9 2.13468 0.00000 0.00000 -0.00001 -0.00001 2.13467 A10 2.62454 -0.00002 0.00000 -0.00007 -0.00007 2.62447 A11 1.90969 0.00001 0.00000 0.00000 0.00000 1.90969 A12 2.20216 -0.00001 0.00000 -0.00022 -0.00022 2.20194 A13 2.17133 0.00001 0.00000 0.00022 0.00022 2.17155 A14 1.89876 0.00000 0.00000 -0.00001 -0.00001 1.89876 A15 2.19215 0.00000 0.00000 0.00001 0.00001 2.19216 A16 2.19227 0.00000 0.00000 0.00000 0.00000 2.19227 A17 1.89929 -0.00001 0.00000 -0.00006 -0.00006 1.89924 A18 1.89930 -0.00001 0.00000 -0.00006 -0.00006 1.89924 A19 1.86745 0.00001 0.00000 0.00020 0.00020 1.86765 A20 1.93659 0.00000 0.00000 -0.00001 -0.00001 1.93658 A21 1.92986 0.00000 0.00000 -0.00019 -0.00019 1.92967 A22 1.92953 0.00000 0.00000 0.00013 0.00013 1.92966 A23 2.73631 -0.00002 0.00000 -0.00072 -0.00073 2.73559 A24 1.07788 0.00002 0.00000 0.00020 0.00020 1.07808 D1 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D2 0.00019 0.00000 0.00000 -0.00018 -0.00018 0.00000 D3 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D4 -3.14144 0.00000 0.00000 -0.00015 -0.00015 -3.14159 D5 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D6 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14159 D9 0.00029 0.00000 0.00000 -0.00029 -0.00028 0.00000 D10 -3.14121 0.00000 0.00000 -0.00038 -0.00038 -3.14159 D11 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D12 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D13 3.13866 0.00000 0.00000 0.00291 0.00291 3.14156 D14 -0.00253 0.00000 0.00000 0.00251 0.00251 -0.00002 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14143 0.00000 0.00000 0.00016 0.00016 3.14159 D17 3.14129 0.00000 0.00000 0.00030 0.00030 3.14159 D18 -0.00047 0.00000 0.00000 0.00046 0.00046 -0.00001 D19 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D20 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D21 -3.14153 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00173 0.00000 0.00000 -0.00171 -0.00171 0.00002 D24 -1.05287 0.00000 0.00000 -0.00320 -0.00320 -1.05607 D25 1.05943 0.00000 0.00000 -0.00329 -0.00329 1.05614 D26 -3.13850 0.00000 0.00000 -0.00305 -0.00306 -3.14156 D27 2.08891 0.00000 0.00000 -0.00339 -0.00339 2.08552 D28 -2.08197 0.00000 0.00000 -0.00348 -0.00348 -2.08545 D29 0.00328 0.00000 0.00000 -0.00324 -0.00324 0.00003 D30 -0.00726 0.00000 0.00000 0.00719 0.00718 -0.00007 D31 -2.07310 0.00000 0.00000 0.00724 0.00724 -2.06585 D32 2.05841 0.00000 0.00000 0.00730 0.00730 2.06571 D33 0.00529 0.00000 0.00000 -0.00523 -0.00523 0.00005 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004764 0.001800 NO RMS Displacement 0.001243 0.001200 NO Predicted change in Energy=-7.146871D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0632 -DE/DX = 0.0 ! ! R2 R(1,8) 1.3163 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3284 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3438 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0754 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3958 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0612 -DE/DX = 0.0 ! ! R8 R(3,9) 1.3988 -DE/DX = 0.0 ! ! R9 R(5,14) 2.2688 -DE/DX = 0.0 ! ! R10 R(7,9) 0.9975 -DE/DX = 0.0 ! ! R11 R(8,10) 1.493 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0797 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0797 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(13,14) 2.3813 -DE/DX = 0.0 ! ! A1 A(4,1,8) 125.7558 -DE/DX = 0.0 ! ! A2 A(4,1,9) 125.8008 -DE/DX = 0.0 ! ! A3 A(8,1,9) 108.4434 -DE/DX = 0.0 ! ! A4 A(3,2,5) 133.7094 -DE/DX = 0.0 ! ! A5 A(3,2,8) 106.598 -DE/DX = 0.0 ! ! A6 A(5,2,8) 119.6926 -DE/DX = 0.0 ! ! A7 A(2,3,6) 130.942 -DE/DX = 0.0 ! ! A8 A(2,3,9) 106.7505 -DE/DX = 0.0 ! ! A9 A(6,3,9) 122.3075 -DE/DX = 0.0 ! ! A10 A(2,5,14) 150.3712 -DE/DX = 0.0 ! ! A11 A(1,8,2) 109.4174 -DE/DX = 0.0 ! ! A12 A(1,8,10) 126.1618 -DE/DX = 0.0 ! ! A13 A(2,8,10) 124.4208 -DE/DX = 0.0 ! ! A14 A(1,9,3) 108.7907 -DE/DX = 0.0 ! ! A15 A(1,9,7) 125.6015 -DE/DX = 0.0 ! ! A16 A(3,9,7) 125.6077 -DE/DX = 0.0 ! ! A17 A(8,10,11) 108.8183 -DE/DX = 0.0 ! ! A18 A(8,10,12) 108.8183 -DE/DX = 0.0 ! ! A19 A(8,10,13) 107.0084 -DE/DX = 0.0 ! ! A20 A(11,10,12) 110.9577 -DE/DX = 0.0 ! ! A21 A(11,10,13) 110.5619 -DE/DX = 0.0 ! ! A22 A(12,10,13) 110.5616 -DE/DX = 0.0 ! ! A23 A(10,13,14) 156.7377 -DE/DX = 0.0 ! ! A24 A(5,14,13) 61.7693 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -180.0 -DE/DX = 0.0 ! ! D2 D(4,1,8,10) 0.0002 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) 0.0 -DE/DX = 0.0 ! ! D4 D(9,1,8,10) -179.9998 -DE/DX = 0.0 ! ! D5 D(4,1,9,3) 180.0 -DE/DX = 0.0 ! ! D6 D(4,1,9,7) 0.0 -DE/DX = 0.0 ! ! D7 D(8,1,9,3) 0.0 -DE/DX = 0.0 ! ! D8 D(8,1,9,7) -180.0 -DE/DX = 0.0 ! ! D9 D(5,2,3,6) 0.0002 -DE/DX = 0.0 ! ! D10 D(5,2,3,9) -179.9997 -DE/DX = 0.0 ! ! D11 D(8,2,3,6) 179.9999 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(3,2,5,14) 179.9984 -DE/DX = 0.0 ! ! D14 D(8,2,5,14) -0.0014 -DE/DX = 0.0 ! ! D15 D(3,2,8,1) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,8,10) 179.9998 -DE/DX = 0.0 ! ! D17 D(5,2,8,1) 179.9998 -DE/DX = 0.0 ! ! D18 D(5,2,8,10) -0.0004 -DE/DX = 0.0 ! ! D19 D(2,3,9,1) 0.0 -DE/DX = 0.0 ! ! D20 D(2,3,9,7) 179.9999 -DE/DX = 0.0 ! ! D21 D(6,3,9,1) -179.9999 -DE/DX = 0.0 ! ! D22 D(6,3,9,7) 0.0 -DE/DX = 0.0 ! ! D23 D(2,5,14,13) 0.0009 -DE/DX = 0.0 ! ! D24 D(1,8,10,11) -60.5085 -DE/DX = 0.0 ! ! D25 D(1,8,10,12) 60.5124 -DE/DX = 0.0 ! ! D26 D(1,8,10,13) -179.9982 -DE/DX = 0.0 ! ! D27 D(2,8,10,11) 119.4917 -DE/DX = 0.0 ! ! D28 D(2,8,10,12) -119.4874 -DE/DX = 0.0 ! ! D29 D(2,8,10,13) 0.0019 -DE/DX = 0.0 ! ! D30 D(8,10,13,14) -0.0042 -DE/DX = 0.0 ! ! D31 D(11,10,13,14) -118.3647 -DE/DX = 0.0 ! ! D32 D(12,10,13,14) 118.3562 -DE/DX = 0.0 ! ! D33 D(10,13,14,5) 0.003 -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 0.688602D+01 0.175025D+02 0.583821D+02 x 0.531593D+01 0.135117D+02 0.450703D+02 y 0.436500D+01 0.110947D+02 0.370080D+02 z -0.323924D+00 -0.823334D+00 -0.274635D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.494753D+02 0.733149D+01 0.815738D+01 aniso 0.401752D+02 0.595335D+01 0.662400D+01 xx 0.662708D+02 0.982033D+01 0.109266D+02 yx 0.303844D+01 0.450250D+00 0.500971D+00 yy 0.587432D+02 0.870485D+01 0.968545D+01 zx -0.636743D+00 -0.943555D-01 -0.104985D+00 zy -0.217632D+01 -0.322497D+00 -0.358826D+00 zz 0.234119D+02 0.346929D+01 0.386010D+01 First dipole hyperpolarizability, Beta (input orientation). ||, _|_ parallel and perpendicular components, (z) with respect to z axis, vector components x,y,z. Values do not include the 1/n! factor of 1/2. (esu units = statvolt**-1 cm**4 , SI units = C**3 m**3 J**-2) Beta(0;0,0): (au) (10**-30 esu) (10**-50 SI) || (z) -0.152918D+02 -0.132109D+00 -0.490311D-01 _|_(z) -0.509727D+01 -0.440364D-01 -0.163437D-01 x 0.861953D+03 0.744661D+01 0.276373D+01 y 0.109764D+04 0.948277D+01 0.351944D+01 z -0.764590D+02 -0.660547D+00 -0.245155D+00 || 0.279544D+03 0.241505D+01 0.896321D+00 xxx 0.230268D+03 0.198933D+01 0.738321D+00 xxy 0.663471D+02 0.573187D+00 0.212733D+00 yxy 0.698140D+02 0.603138D+00 0.223849D+00 yyy 0.272783D+03 0.235663D+01 0.874641D+00 xxz -0.695984D+01 -0.601276D-01 -0.223158D-01 yxz -0.550860D+01 -0.475900D-01 -0.176625D-01 yyz -0.140076D+02 -0.121015D+00 -0.449135D-01 zxz -0.127639D+02 -0.110270D+00 -0.409256D-01 zyz 0.267505D+02 0.231104D+00 0.857719D-01 zzz -0.451888D+01 -0.390396D-01 -0.144891D-01 ---------------------------------------------------------------------- Dipole orientation: 6 -1.77301523 2.33645368 0.62584699 6 -0.44115551 0.58051508 -2.93082472 6 0.55661485 -0.74155527 -1.00599702 1 -2.69615981 3.55515742 1.92942178 1 -0.32123455 0.42396052 -4.95351421 1 1.76617127 -2.34110681 -0.99793093 1 0.11935681 -0.16942101 2.97199633 7 -1.89412938 2.50016545 -1.85323783 7 -0.30257774 0.39123261 1.22241730 6 -3.34419238 4.42026457 -3.32649661 1 -5.32272571 4.25416116 -2.85623656 1 -2.63720222 6.27727167 -2.86277828 1 -3.03879292 4.00909152 -5.30952063 17 -1.37808135 1.81594529 -8.86862584 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.688602D+01 0.175025D+02 0.583821D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.688602D+01 0.175025D+02 0.583821D+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 0.494753D+02 0.733149D+01 0.815738D+01 aniso 0.401752D+02 0.595335D+01 0.662400D+01 xx 0.362171D+02 0.536682D+01 0.597139D+01 yx -0.171162D+02 -0.253636D+01 -0.282208D+01 yy 0.459078D+02 0.680284D+01 0.756918D+01 zx 0.181404D+01 0.268813D+00 0.299095D+00 zy -0.244025D+01 -0.361607D+00 -0.402342D+00 zz 0.663011D+02 0.982480D+01 0.109316D+02 First dipole hyperpolarizability, Beta (dipole orientation). ||, _|_ parallel and perpendicular components, (z) with respect to z axis, vector components x,y,z. Values do not include the 1/n! factor of 1/2. (esu units = statvolt**-1 cm**4 , SI units = C**3 m**3 J**-2) Beta(0;0,0): (au) (10**-30 esu) (10**-50 SI) || (z) 0.272961D+03 0.235817D+01 0.875210D+00 _|_(z) 0.909868D+02 0.786055D+00 0.291737D+00 x -0.181730D+03 -0.157000D+01 -0.582692D+00 y 0.240658D+03 0.207909D+01 0.771635D+00 z 0.136480D+04 0.117908D+02 0.437605D+01 || 0.279544D+03 0.241505D+01 0.896321D+00 xxx -0.436084D+02 -0.376742D+00 -0.139824D+00 xxy 0.124342D+02 0.107421D+00 0.398684D-01 yxy -0.340341D+01 -0.294028D-01 -0.109126D-01 yyy 0.498488D+02 0.430655D+00 0.159833D+00 xxz 0.517763D+02 0.447307D+00 0.166013D+00 yxz -0.599131D+02 -0.517602D+00 -0.192103D+00 yyz 0.853847D+02 0.737658D+00 0.273774D+00 zxz -0.135648D+02 -0.117190D+00 -0.434938D-01 zyz 0.179362D+02 0.154955D+00 0.575099D-01 zzz 0.317773D+03 0.274531D+01 0.101890D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1|1|UNPC-LB-119-08-S|Freq|RHF|3-21G|C4H7Cl1N2|DIGGLEFREY|22-May-2026|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||HMim -Cl B Optimisation||0,1|C,-0.7307151588,1.4067993404,-0.0750120345|C,- 1.4425005784,-0.6855755557,0.0584485619|C,-0.0991169842,-0.7156585698, 0.0464028393|H,-0.7123521413,2.46790859,-0.1391434526|H,-2.2024929788, -1.4445699171,0.112324199|H,0.5786194688,-1.5311760277,0.0886310555|H, 1.2838167762,0.9126459961,-0.0659105231|N,-1.8119650924,0.6582265559,- 0.0187385233|N,0.3330851131,0.6120075931,-0.0380564529|C,-3.2230437493 ,1.1457155607,-0.0337671536|H,-3.3780152984,1.7902716954,0.8185133551| H,-3.3980775808,1.6774800176,-0.9570466905|H,-3.8608732635,0.271699434 1,0.0287591818|Cl,-4.3896553221,-2.044660133,0.1745956616||Version=EM6 4W-G16RevC.01|State=1-A|HF=-720.2614977|RMSD=6.512e-010|RMSF=9.280e-00 6|ZeroPoint=0.1227081|Thermal=0.1295916|ETot=-720.1319061|HTot=-720.13 09619|GTot=-720.1713802|Dipole=5.3159316,4.364995,-0.3239244|DipoleDer iv=0.7854961,-0.0247797,-0.0034537,0.0616268,-0.0074759,0.0173048,-0.0 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IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.2 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 22 14:51:42 2026.